Merge branch 'master' of https://github.com/pfloos/srDFT_G2
This commit is contained in:
Emmanuel Giner
commit
10df488f42
993
Ref/Molecules/g09/BeH.out
Normal file
993
Ref/Molecules/g09/BeH.out
Normal file
@ -0,0 +1,993 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=BeH.inp
|
||||
Output=BeH.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783.
|
||||
|
||||
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
|
||||
25-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) 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=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Mon Mar 25 23:37:52 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
Be
|
||||
H 1 RBEH
|
||||
Variables:
|
||||
RBEH 1.34381
|
||||
|
||||
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2
|
||||
IAtWgt= 9 1
|
||||
AtmWgt= 9.0121825 1.0078250
|
||||
NucSpn= 3 1
|
||||
AtZEff= 0.0000000 0.0000000
|
||||
NQMom= 5.2880000 0.0000000
|
||||
NMagM= -1.1779000 2.7928460
|
||||
AtZNuc= 4.0000000 1.0000000
|
||||
Leave Link 101 at Mon Mar 25 23:37:53 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 4 0 0.000000 0.000000 0.000000
|
||||
2 1 0 0.000000 0.000000 1.343807
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry BeH(2)
|
||||
Framework group C*V[C*(HBe)]
|
||||
Deg. of freedom 1
|
||||
Full point group C*V NOp 4
|
||||
Largest Abelian subgroup C2V NOp 4
|
||||
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 0.268761
|
||||
2 1 0 0.000000 0.000000 -1.075046
|
||||
---------------------------------------------------------------------
|
||||
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
|
||||
Leave Link 202 at Mon Mar 25 23:37:53 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 27 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813
|
||||
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 0.507885565813
|
||||
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 0.507885565813
|
||||
0.5890000000D-01 0.1000000000D+01
|
||||
Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.507885565813
|
||||
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 0.507885565813
|
||||
0.6018000000D-01 0.1000000000D+01
|
||||
Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.507885565813
|
||||
0.2380000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.031542263251
|
||||
0.1301000000D+02 0.3349872639D-01
|
||||
0.1962000000D+01 0.2348008012D+00
|
||||
0.4446000000D+00 0.8136829579D+00
|
||||
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.031542263251
|
||||
0.1220000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.031542263251
|
||||
0.7270000000D+00 0.1000000000D+01
|
||||
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
|
||||
There are 10 symmetry adapted basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B2 symmetry.
|
||||
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
|
||||
3 alpha electrons 2 beta electrons
|
||||
nuclear repulsion energy 1.5751579762 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4
|
||||
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
||||
Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(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= -15.1059900525107
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SG) (SG) (SG)
|
||||
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
||||
(DLTA) (SG) (SG) (PI) (PI) (SG)
|
||||
The electronic state of the initial guess is 2-SG.
|
||||
Leave Link 401 at Mon Mar 25 23:37:55 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=868738.
|
||||
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
|
||||
LenX= 33522678 LenY= 33521796
|
||||
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -15.1364074205373
|
||||
DIIS: error= 2.67D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -15.1364074205373 IErMin= 1 ErrMin= 2.67D-02
|
||||
ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-03 BMatP= 9.52D-03
|
||||
IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.160 Goal= None Shift= 0.000
|
||||
GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=1.12D-02 MaxDP=1.65D-01 OVMax= 1.18D-01
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -15.1418281155593 Delta-E= -0.005420695022 Rises=F Damp=T
|
||||
DIIS: error= 1.12D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -15.1418281155593 IErMin= 2 ErrMin= 1.12D-02
|
||||
ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 9.52D-03
|
||||
IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
|
||||
Coeff-Com: -0.739D+00 0.174D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.656D+00 0.166D+01
|
||||
Gap= 0.131 Goal= None Shift= 0.000
|
||||
RMSDP=5.99D-03 MaxDP=6.08D-02 DE=-5.42D-03 OVMax= 7.35D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -15.1477052697496 Delta-E= -0.005877154190 Rises=F Damp=F
|
||||
DIIS: error= 8.97D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -15.1477052697496 IErMin= 3 ErrMin= 8.97D-03
|
||||
ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.14D-03
|
||||
IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02
|
||||
Coeff-Com: -0.492D+00 0.906D+00 0.586D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.448D+00 0.825D+00 0.623D+00
|
||||
Gap= 0.134 Goal= None Shift= 0.000
|
||||
RMSDP=5.53D-03 MaxDP=8.30D-02 DE=-5.88D-03 OVMax= 4.12D-02
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -15.1490862795854 Delta-E= -0.001381009836 Rises=F Damp=F
|
||||
DIIS: error= 4.44D-03 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -15.1490862795854 IErMin= 4 ErrMin= 4.44D-03
|
||||
ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.63D-04
|
||||
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
|
||||
Coeff-Com: -0.294D+00 0.545D+00 0.237D-01 0.725D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.281D+00 0.521D+00 0.227D-01 0.737D+00
|
||||
Gap= 0.134 Goal= None Shift= 0.000
|
||||
RMSDP=1.24D-03 MaxDP=1.86D-02 DE=-1.38D-03 OVMax= 1.12D-02
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -15.1492919488062 Delta-E= -0.000205669221 Rises=F Damp=F
|
||||
DIIS: error= 2.85D-03 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -15.1492919488062 IErMin= 5 ErrMin= 2.85D-03
|
||||
ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 1.20D-04
|
||||
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02
|
||||
Coeff-Com: -0.767D-03 0.653D-02-0.500D-01-0.162D+01 0.267D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.745D-03 0.634D-02-0.486D-01-0.158D+01 0.262D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=2.35D-03 MaxDP=3.39D-02 DE=-2.06D-04 OVMax= 2.09D-02
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -15.1494410346964 Delta-E= -0.000149085890 Rises=F Damp=F
|
||||
DIIS: error= 2.49D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -15.1494410346964 IErMin= 6 ErrMin= 2.49D-05
|
||||
ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 5.04D-05
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01
|
||||
Coeff: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=2.22D-05 MaxDP=2.71D-04 DE=-1.49D-04 OVMax= 1.45D-04
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -15.1494410519535 Delta-E= -0.000000017257 Rises=F Damp=F
|
||||
DIIS: error= 7.64D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -15.1494410519535 IErMin= 7 ErrMin= 7.64D-06
|
||||
ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 8.13D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01
|
||||
Coeff-Com: 0.107D+01
|
||||
Coeff: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01
|
||||
Coeff: 0.107D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=3.43D-06 MaxDP=4.85D-05 DE=-1.73D-08 OVMax= 3.39D-05
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -15.1494410528443 Delta-E= -0.000000000891 Rises=F Damp=F
|
||||
DIIS: error= 1.99D-06 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -15.1494410528443 IErMin= 8 ErrMin= 1.99D-06
|
||||
ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.27D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01
|
||||
Coeff-Com: -0.239D+00 0.123D+01
|
||||
Coeff: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01
|
||||
Coeff: -0.239D+00 0.123D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=1.64D-06 MaxDP=2.23D-05 DE=-8.91D-10 OVMax= 1.46D-05
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
E= -15.1494410529190 Delta-E= -0.000000000075 Rises=F Damp=F
|
||||
DIIS: error= 8.88D-08 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -15.1494410529190 IErMin= 9 ErrMin= 8.88D-08
|
||||
ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.32D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03
|
||||
Coeff-Com: 0.484D-01-0.367D+00 0.132D+01
|
||||
Coeff: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03
|
||||
Coeff: 0.484D-01-0.367D+00 0.132D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=1.74D-07 MaxDP=2.63D-06 DE=-7.47D-11 OVMax= 1.39D-06
|
||||
|
||||
Cycle 10 Pass 1 IDiag 1:
|
||||
E= -15.1494410529194 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 7.30D-08 at cycle 10 NSaved= 10.
|
||||
NSaved=10 IEnMin=10 EnMin= -15.1494410529194 IErMin=10 ErrMin= 7.30D-08
|
||||
ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 1.03D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03
|
||||
Coeff-Com: -0.392D-03 0.159D-01-0.135D+00 0.112D+01
|
||||
Coeff: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03
|
||||
Coeff: -0.392D-03 0.159D-01-0.135D+00 0.112D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=4.93D-08 MaxDP=6.67D-07 DE=-3.27D-13 OVMax= 4.40D-07
|
||||
|
||||
Cycle 11 Pass 1 IDiag 1:
|
||||
E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 1.30D-08 at cycle 11 NSaved= 11.
|
||||
NSaved=11 IEnMin=11 EnMin= -15.1494410529195 IErMin=11 ErrMin= 1.30D-08
|
||||
ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-15 BMatP= 3.25D-14
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04
|
||||
Coeff-Com: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01
|
||||
Coeff: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04
|
||||
Coeff: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=1.04D-08 MaxDP=1.42D-07 DE=-1.17D-13 OVMax= 9.28D-08
|
||||
|
||||
Cycle 12 Pass 1 IDiag 1:
|
||||
E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 2.40D-10 at cycle 12 NSaved= 12.
|
||||
NSaved=12 IEnMin=11 EnMin= -15.1494410529195 IErMin=12 ErrMin= 2.40D-10
|
||||
ErrMax= 2.40D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-19 BMatP= 1.02D-15
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05
|
||||
Coeff-Com: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01
|
||||
Coeff: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05
|
||||
Coeff: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=1.27D-10 MaxDP=1.87D-09 DE= 1.07D-14 OVMax= 8.08D-10
|
||||
|
||||
SCF Done: E(ROHF) = -15.1494410529 A.U. after 12 cycles
|
||||
NFock= 12 Conv=0.13D-09 -V/T= 2.0004
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Mon Mar 25 23:37:56 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= 4 NOp2=4 NOpUse= 4 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= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 2.62D-04
|
||||
Largest core mixing into a valence orbital is 8.84D-05
|
||||
Largest valence mixing into a core orbital is 2.87D-04
|
||||
Largest core mixing into a valence orbital is 7.81D-05
|
||||
Range of M.O.s used for correlation: 2 19
|
||||
NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0
|
||||
NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
|
||||
Singles contribution to E2= -0.1402127199D-03
|
||||
Leave Link 801 at Mon Mar 25 23:37:57 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= 33383804
|
||||
LASXX= 1396 LTotXX= 1396 LenRXX= 1396
|
||||
LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560
|
||||
NonZer= 8424 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 729852
|
||||
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= 33383804
|
||||
LASXX= 729 LTotXX= 729 LenRXX= 3780
|
||||
LTotAB= 720 MaxLAS= 3780 LenRXY= 720
|
||||
NonZer= 4212 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 725396
|
||||
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 = 0.7708596037D-03 E2= -0.1191880949D-02
|
||||
alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01
|
||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
ANorm= 0.1006721678D+01
|
||||
E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02
|
||||
Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(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=840442.
|
||||
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= 190 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)= 0.77803956D-02
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0273110292
|
||||
E3= -0.74101610D-02 EROMP3= -0.15184523746D+02
|
||||
E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144
|
||||
NORM(A)= 0.10065115D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0279024170
|
||||
DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03
|
||||
NORM(A)= 0.10068282D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0294520485
|
||||
DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04
|
||||
NORM(A)= 0.10077943D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05.
|
||||
RLE energy= 0.0069383008
|
||||
DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04
|
||||
NORM(A)= 0.10191858D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0341299735
|
||||
DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02
|
||||
NORM(A)= 0.10122214D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0385590819
|
||||
DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02
|
||||
NORM(A)= 0.10167070D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0383885203
|
||||
DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03
|
||||
NORM(A)= 0.10163320D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0384020899
|
||||
DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05
|
||||
NORM(A)= 0.10163602D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0383837773
|
||||
DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06
|
||||
NORM(A)= 0.10163202D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0383884057
|
||||
DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06
|
||||
NORM(A)= 0.10163292D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0383884389
|
||||
DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06
|
||||
NORM(A)= 0.10163293D+01
|
||||
Iteration Nr. 12
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0383884341
|
||||
DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08
|
||||
NORM(A)= 0.10163293D+01
|
||||
CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05
|
||||
Largest amplitude= 4.03D-02
|
||||
Time for triples= 0.39 seconds.
|
||||
T4(CCSD)= -0.40353201D-03
|
||||
T5(CCSD)= -0.47927977D-05
|
||||
CCSD(T)= -0.15188237812D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8
|
||||
(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 (SG) (SG) (SG)
|
||||
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
||||
(DLTA) (SG) (SG) (PI) (PI) (SG)
|
||||
The electronic state is 2-SG.
|
||||
Alpha occ. eigenvalues -- -4.71811 -0.48235 -0.30971
|
||||
Alpha virt. eigenvalues -- 0.04970 0.04970 0.17167 0.28029 0.34408
|
||||
Alpha virt. eigenvalues -- 0.34408 0.37210 0.61103 0.61103 0.63742
|
||||
Alpha virt. eigenvalues -- 0.63742 0.67880 1.17795 1.81252 1.81252
|
||||
Alpha virt. eigenvalues -- 2.27779
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
O O O V V
|
||||
Eigenvalues -- -4.71811 -0.48235 -0.30971 0.04970 0.04970
|
||||
1 1 Be 1S 0.99835 -0.12741 -0.12669 0.00000 0.00000
|
||||
2 2S 0.01271 0.27579 0.37305 0.00000 0.00000
|
||||
3 3S -0.00449 0.14738 0.45150 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.28033
|
||||
5 4PY 0.00000 0.00000 0.00000 0.28033 0.00000
|
||||
6 4PZ 0.00129 -0.24344 0.43422 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.80647
|
||||
8 5PY 0.00000 0.00000 0.00000 0.80647 0.00000
|
||||
9 5PZ -0.00061 -0.04459 0.25845 0.00000 0.00000
|
||||
10 6D 0 0.00009 0.03682 0.01943 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00703
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00703 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
|
||||
15 2 H 1S 0.00179 0.39957 -0.12322 0.00000 0.00000
|
||||
16 2S 0.00033 0.22614 -0.07425 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01068
|
||||
18 3PY 0.00000 0.00000 0.00000 0.01068 0.00000
|
||||
19 3PZ 0.00130 0.02257 -0.00413 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V V V
|
||||
Eigenvalues -- 0.17167 0.28029 0.34408 0.34408 0.37210
|
||||
1 1 Be 1S 0.01055 -0.00858 0.00000 0.00000 0.00470
|
||||
2 2S 0.20115 1.45391 0.00000 0.00000 -0.82327
|
||||
3 3S -1.68559 -1.43636 0.00000 0.00000 -0.43144
|
||||
4 4PX 0.00000 0.00000 0.00000 1.20249 0.00000
|
||||
5 4PY 0.00000 0.00000 1.20249 0.00000 0.00000
|
||||
6 4PZ -0.07991 0.50346 0.00000 0.00000 1.00124
|
||||
7 5PX 0.00000 0.00000 0.00000 -0.94176 0.00000
|
||||
8 5PY 0.00000 0.00000 -0.94176 0.00000 0.00000
|
||||
9 5PZ 1.64000 -0.56771 0.00000 0.00000 0.11903
|
||||
10 6D 0 -0.05726 -0.00278 0.00000 0.00000 0.15564
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00980 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00980 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
|
||||
15 2 H 1S 0.14142 -0.02173 0.00000 0.00000 -0.04230
|
||||
16 2S 1.73297 0.00907 0.00000 0.00000 1.60740
|
||||
17 3PX 0.00000 0.00000 0.00000 0.02266 0.00000
|
||||
18 3PY 0.00000 0.00000 0.02266 0.00000 0.00000
|
||||
19 3PZ 0.03267 -0.00270 0.00000 0.00000 -0.02119
|
||||
11 12 13 14 15
|
||||
V V V V V
|
||||
Eigenvalues -- 0.61103 0.61103 0.63742 0.63742 0.67880
|
||||
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.05990
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000 -0.28659
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000 -1.45334
|
||||
4 4PX 0.00548 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00548 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.24734
|
||||
7 5PX -0.00081 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 -0.00081 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 1.17556
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.01333
|
||||
11 6D+1 0.98612 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.98612 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51454
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 2.80762
|
||||
17 3PX -0.03317 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 -0.03317 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.09149
|
||||
16 17 18 19
|
||||
V V V V
|
||||
Eigenvalues -- 1.17795 1.81252 1.81252 2.27779
|
||||
1 1 Be 1S 0.05283 0.00000 0.00000 -0.05978
|
||||
2 2S -0.32692 0.00000 0.00000 -1.11976
|
||||
3 3S 0.22966 0.00000 0.00000 -0.48287
|
||||
4 4PX 0.00000 -0.23622 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 -0.23622 0.00000
|
||||
6 4PZ 0.64541 0.00000 0.00000 1.27279
|
||||
7 5PX 0.00000 -0.02665 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 -0.02665 0.00000
|
||||
9 5PZ -0.17474 0.00000 0.00000 0.33342
|
||||
10 6D 0 -0.92689 0.00000 0.00000 -0.80553
|
||||
11 6D+1 0.00000 0.48451 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.48451 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 1.57044 0.00000 0.00000 0.76036
|
||||
16 2S -0.75707 0.00000 0.00000 1.45066
|
||||
17 3PX 0.00000 1.12259 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 1.12259 0.00000
|
||||
19 3PZ -0.14315 0.00000 0.00000 1.38554
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 1.02899
|
||||
2 2S -0.06971 0.21539
|
||||
3 3S -0.08046 0.20902 0.22559
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.02271 0.09486 0.16017 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 -0.02767 0.08411 0.11012 0.00000 0.00000
|
||||
10 6D 0 -0.00706 0.01741 0.01420 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
|
||||
15 2 H 1S -0.03351 0.06425 0.00325 0.00000 0.00000
|
||||
16 2S -0.01908 0.03467 -0.00020 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00105 0.00470 0.00146 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.24782
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.12308 0.00000 0.00000 0.06879
|
||||
10 6D 0 -0.00052 0.00000 0.00000 0.00338 0.00173
|
||||
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
|
||||
15 2 H 1S -0.15078 0.00000 0.00000 -0.04967 0.01232
|
||||
16 2S -0.08730 0.00000 0.00000 -0.02928 0.00688
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00729 0.00000 0.00000 -0.00207 0.00075
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17484
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.09951
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00953
|
||||
16 17 18 19
|
||||
16 2S 0.05665
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00541 0.00000 0.00000 0.00053
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 1.01294
|
||||
2 2S -0.02245 0.07622
|
||||
3 3S -0.02326 0.04059 0.02174
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.03230 -0.06712 -0.03588 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 0.00507 -0.01231 -0.00657 0.00000 0.00000
|
||||
10 6D 0 -0.00460 0.01016 0.00543 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
|
||||
15 2 H 1S -0.04913 0.11022 0.05888 0.00000 0.00000
|
||||
16 2S -0.02849 0.06237 0.03333 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00158 0.00624 0.00332 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.05927
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.01086 0.00000 0.00000 0.00199
|
||||
10 6D 0 -0.00896 0.00000 0.00000 -0.00164 0.00136
|
||||
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
|
||||
15 2 H 1S -0.09727 0.00000 0.00000 -0.01782 0.01471
|
||||
16 2S -0.05505 0.00000 0.00000 -0.01009 0.00833
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00549 0.00000 0.00000 -0.00101 0.00083
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15966
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.09036
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00902
|
||||
16 17 18 19
|
||||
16 2S 0.05114
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00511 0.00000 0.00000 0.00051
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 2.04193
|
||||
2 2S -0.01535 0.29161
|
||||
3 3S -0.01723 0.20408 0.24733
|
||||
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
|
||||
15 2 H 1S -0.00386 0.06218 0.02067 0.00000 0.00000
|
||||
16 2S -0.00621 0.06019 0.02327 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00019 0.00260 0.00042 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.30708
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.07915 0.00000 0.00000 0.07078
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00309
|
||||
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
|
||||
15 2 H 1S 0.12322 0.00000 0.00000 0.02504 0.01365
|
||||
16 2S 0.06580 0.00000 0.00000 0.02310 0.00339
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00351 0.00000 0.00000 -0.00013 0.00012
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.33450
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.13004
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18 19
|
||||
16 2S 0.10780
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00104
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Be 1S 1.99908 0.99988 0.99921 0.00067
|
||||
2 2S 0.60530 0.42019 0.18511 0.23507
|
||||
3 3S 0.47853 0.38418 0.09434 0.28984
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.57875 0.43780 0.14096 0.29684
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.19794 0.17705 0.02089 0.15615
|
||||
10 6D 0 0.02024 0.00954 0.01070 -0.00116
|
||||
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
|
||||
15 2 H 1S 0.70542 0.36495 0.34047 0.02448
|
||||
16 2S 0.40736 0.20275 0.20462 -0.00187
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00737 0.00367 0.00370 -0.00003
|
||||
Condensed to atoms (all electrons):
|
||||
1 2
|
||||
1 Be 3.463109 0.416740
|
||||
2 H 0.416740 0.703411
|
||||
Atomic-Atomic Spin Densities.
|
||||
1 2
|
||||
1 Be 0.988089 -0.010668
|
||||
2 H -0.010668 0.033246
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Be 0.120151 0.977421
|
||||
2 H -0.120151 0.022579
|
||||
Sum of Mulliken charges = 0.00000 1.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Be 0.000000 1.000000
|
||||
Electronic spatial extent (au): <R**2>= 23.3234
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.2347 Tot= 0.2347
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -6.6385 YY= -6.6385 ZZ= -11.1548
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 1.5054 YY= 1.5054 ZZ= -3.0109
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= -6.1390 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= -1.1296 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= -1.1296 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -12.6579 YYYY= -12.6579 ZZZZ= -42.1336 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -4.2193 XXZZ= -9.0457 YYZZ= -9.0457
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 1.575157976226D+00 E-N=-3.791940321685D+01 KE= 1.514339738119D+01
|
||||
Symmetry A1 KE= 1.514339738119D+01
|
||||
Symmetry A2 KE=-4.093125882290D-52
|
||||
Symmetry B1 KE= 0.000000000000D+00
|
||||
Symmetry B2 KE= 0.000000000000D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 O -4.718115 6.779389
|
||||
2 O -0.482347 0.554985
|
||||
3 O -0.309713 0.474650
|
||||
4 V 0.049696 0.216941
|
||||
5 V 0.049696 0.216941
|
||||
6 V 0.171665 0.253510
|
||||
7 V 0.280290 0.625791
|
||||
8 V 0.344081 0.837297
|
||||
9 V 0.344081 0.837297
|
||||
10 V 0.372100 0.781803
|
||||
11 V 0.611028 0.834307
|
||||
12 V 0.611028 0.834307
|
||||
13 V 0.637419 0.833000
|
||||
14 V 0.637419 0.833000
|
||||
15 V 0.678798 0.986140
|
||||
16 V 1.177950 1.915966
|
||||
17 V 1.812520 2.108707
|
||||
18 V 1.812520 2.108707
|
||||
19 V 2.277787 2.794780
|
||||
Total kinetic energy from orbitals= 1.561804699664D+01
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Be(9) 0.26338 -165.50896 -59.05771 -55.20785
|
||||
2 H(1) 0.01378 61.59549 21.97880 20.54604
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom -0.056993 -0.056993 0.113986
|
||||
2 Atom -0.011221 -0.011221 0.022443
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
2 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 -0.0570 4.275 1.525 1.426 1.0000 0.0000 0.0000
|
||||
1 Be(9) Bbb -0.0570 4.275 1.525 1.426 0.0000 1.0000 0.0000
|
||||
Bcc 0.1140 -8.550 -3.051 -2.852 0.0000 0.0000 1.0000
|
||||
|
||||
Baa -0.0112 -5.987 -2.136 -1.997 1.0000 0.0000 0.0000
|
||||
2 H(1) Bbb -0.0112 -5.987 -2.136 -1.997 0.0000 1.0000 0.0000
|
||||
Bcc 0.0224 11.974 4.273 3.994 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201
|
||||
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\
|
||||
\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP
|
||||
3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C
|
||||
CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\
|
||||
\@
|
||||
|
||||
|
||||
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS.
|
||||
-- HERODOTUS
|
||||
IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED;
|
||||
TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR.
|
||||
-- HORACE
|
||||
THE BIGGER THEY COME, THE HARDER THEY FALL.
|
||||
-- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899
|
||||
Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds.
|
||||
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019.
|
||||
1669
Ref/Molecules/g09/C2H2.out
Normal file
1669
Ref/Molecules/g09/C2H2.out
Normal file
File diff suppressed because it is too large
Load Diff
2209
Ref/Molecules/g09/C2H4.out
Normal file
2209
Ref/Molecules/g09/C2H4.out
Normal file
File diff suppressed because it is too large
Load Diff
2824
Ref/Molecules/g09/C2H6.out
Normal file
2824
Ref/Molecules/g09/C2H6.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
C
|
||||
H,1,RCH
|
||||
|
||||
RCH=1.13062603
|
||||
939
Ref/Molecules/g09/CH.out
Normal file
939
Ref/Molecules/g09/CH.out
Normal file
@ -0,0 +1,939 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=CH.inp
|
||||
Output=CH.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39841.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39842.
|
||||
|
||||
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
|
||||
25-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) 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=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Mon Mar 25 23:46:37 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
C
|
||||
H 1 RCH
|
||||
Variables:
|
||||
RCH 1.13063
|
||||
|
||||
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2
|
||||
IAtWgt= 12 1
|
||||
AtmWgt= 12.0000000 1.0078250
|
||||
NucSpn= 0 1
|
||||
AtZEff= 0.0000000 0.0000000
|
||||
NQMom= 0.0000000 0.0000000
|
||||
NMagM= 0.0000000 2.7928460
|
||||
AtZNuc= 6.0000000 1.0000000
|
||||
Leave Link 101 at Mon Mar 25 23:46:37 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 6 0 0.000000 0.000000 0.000000
|
||||
2 1 0 0.000000 0.000000 1.130626
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry CH(2)
|
||||
Framework group C*V[C*(HC)]
|
||||
Deg. of freedom 1
|
||||
Full point group C*V NOp 4
|
||||
Largest Abelian subgroup C2V NOp 4
|
||||
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 0.161518
|
||||
2 1 0 0.000000 0.000000 -0.969108
|
||||
---------------------------------------------------------------------
|
||||
Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703
|
||||
Leave Link 202 at Mon Mar 25 23:46:37 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 27 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630
|
||||
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 0.305224793630
|
||||
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 0.305224793630
|
||||
0.1596000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.305224793630
|
||||
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 0.305224793630
|
||||
0.1517000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.305224793630
|
||||
0.5500000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.831348761781
|
||||
0.1301000000D+02 0.3349872639D-01
|
||||
0.1962000000D+01 0.2348008012D+00
|
||||
0.4446000000D+00 0.8136829579D+00
|
||||
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.831348761781
|
||||
0.1220000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.831348761781
|
||||
0.7270000000D+00 0.1000000000D+01
|
||||
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
|
||||
There are 10 symmetry adapted basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B2 symmetry.
|
||||
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
|
||||
4 alpha electrons 3 beta electrons
|
||||
nuclear repulsion energy 2.8082347012 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 19 RedAO= T EigKep= 7.81D-02 NBF= 10 1 4 4
|
||||
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
||||
Leave Link 302 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.22D-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= -38.2079523762217
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SG) (SG) (SG) (PI)
|
||||
Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||||
(DLTA) (SG) (PI) (PI) (SG)
|
||||
Leave Link 401 at Mon Mar 25 23:46:38 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=868738.
|
||||
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
|
||||
LenX= 33522678 LenY= 33521796
|
||||
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -38.2633207029640
|
||||
DIIS: error= 3.01D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -38.2633207029640 IErMin= 1 ErrMin= 3.01D-02
|
||||
ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02
|
||||
IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.170 Goal= None Shift= 0.000
|
||||
GapD= 0.170 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=3.08D-03 MaxDP=3.17D-02 OVMax= 2.63D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -38.2658000463085 Delta-E= -0.002479343344 Rises=F Damp=T
|
||||
DIIS: error= 1.64D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -38.2658000463085 IErMin= 2 ErrMin= 1.64D-02
|
||||
ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.23D-02
|
||||
IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
|
||||
Coeff-Com: -0.108D+01 0.208D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.904D+00 0.190D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=1.96D-03 MaxDP=1.77D-02 DE=-2.48D-03 OVMax= 1.39D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -38.2686545404905 Delta-E= -0.002854494182 Rises=F Damp=F
|
||||
DIIS: error= 1.05D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -38.2686545404905 IErMin= 3 ErrMin= 1.05D-03
|
||||
ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 3.51D-03
|
||||
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02
|
||||
Coeff-Com: -0.150D+00 0.253D+00 0.897D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.149D+00 0.250D+00 0.898D+00
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=2.69D-04 MaxDP=2.87D-03 DE=-2.85D-03 OVMax= 2.92D-03
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -38.2686867724748 Delta-E= -0.000032231984 Rises=F Damp=F
|
||||
DIIS: error= 2.58D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -38.2686867724748 IErMin= 4 ErrMin= 2.58D-04
|
||||
ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.18D-05
|
||||
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
|
||||
Coeff-Com: 0.731D-01-0.135D+00-0.246D+00 0.131D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.729D-01-0.135D+00-0.245D+00 0.131D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=1.32D-04 MaxDP=9.07D-04 DE=-3.22D-05 OVMax= 1.22D-03
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -38.2686897985073 Delta-E= -0.000003026033 Rises=F Damp=F
|
||||
DIIS: error= 7.87D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -38.2686897985073 IErMin= 5 ErrMin= 7.87D-05
|
||||
ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.25D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00
|
||||
Coeff: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=2.12D-05 MaxDP=1.48D-04 DE=-3.03D-06 OVMax= 1.67D-04
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -38.2686898898865 Delta-E= -0.000000091379 Rises=F Damp=F
|
||||
DIIS: error= 2.54D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -38.2686898898865 IErMin= 6 ErrMin= 2.54D-05
|
||||
ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 6.27D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01
|
||||
Coeff: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=1.14D-05 MaxDP=9.46D-05 DE=-9.14D-08 OVMax= 8.80D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -38.2686899030431 Delta-E= -0.000000013157 Rises=F Damp=F
|
||||
DIIS: error= 1.67D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -38.2686899030431 IErMin= 7 ErrMin= 1.67D-06
|
||||
ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 6.56D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00
|
||||
Coeff-Com: 0.130D+01
|
||||
Coeff: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00
|
||||
Coeff: 0.130D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=1.17D-06 MaxDP=1.07D-05 DE=-1.32D-08 OVMax= 6.50D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -38.2686899031317 Delta-E= -0.000000000089 Rises=F Damp=F
|
||||
DIIS: error= 1.25D-07 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -38.2686899031317 IErMin= 8 ErrMin= 1.25D-07
|
||||
ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 4.69D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01
|
||||
Coeff-Com: -0.239D+00 0.119D+01
|
||||
Coeff: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01
|
||||
Coeff: -0.239D+00 0.119D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=4.51D-08 MaxDP=3.70D-07 DE=-8.86D-11 OVMax= 3.21D-07
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
E= -38.2686899031322 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 1.46D-08 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -38.2686899031322 IErMin= 9 ErrMin= 1.46D-08
|
||||
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.26D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02
|
||||
Coeff-Com: 0.340D-01-0.272D+00 0.124D+01
|
||||
Coeff: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02
|
||||
Coeff: 0.340D-01-0.272D+00 0.124D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=8.30D-09 MaxDP=4.43D-08 DE=-4.26D-13 OVMax= 6.04D-08
|
||||
|
||||
SCF Done: E(ROHF) = -38.2686899031 A.U. after 9 cycles
|
||||
NFock= 9 Conv=0.83D-08 -V/T= 2.0010
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 3.823088553604D+01 PE=-9.479850090294D+01 EE= 1.549069076256D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Mon Mar 25 23:46:38 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= 4 NOp2=4 NOpUse= 4 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= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 1.25D-04
|
||||
Largest core mixing into a valence orbital is 3.83D-05
|
||||
Largest valence mixing into a core orbital is 1.61D-04
|
||||
Largest core mixing into a valence orbital is 5.75D-05
|
||||
Range of M.O.s used for correlation: 2 19
|
||||
NBasis= 19 NAE= 4 NBE= 3 NFC= 1 NFV= 0
|
||||
NROrb= 18 NOA= 3 NOB= 2 NVA= 15 NVB= 16
|
||||
Singles contribution to E2= -0.2511834218D-02
|
||||
Leave Link 801 at Mon Mar 25 23:46:39 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= 3 LenV= 33383986
|
||||
LASXX= 1930 LTotXX= 1930 LenRXX= 1930
|
||||
LTotAB= 2496 MaxLAS= 11340 LenRXY= 11340
|
||||
NonZer= 12636 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 734166
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 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.
|
||||
ModeAB= 2 MOrb= 2 LenV= 33383986
|
||||
LASXX= 1396 LTotXX= 1396 LenRXX= 7560
|
||||
LTotAB= 1251 MaxLAS= 7560 LenRXY= 1251
|
||||
NonZer= 8424 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 729707
|
||||
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 = 0.3384812786D-02 E2= -0.9159144582D-02
|
||||
alpha-beta T2 = 0.2716232471D-01 E2= -0.6942699736D-01
|
||||
beta-beta T2 = 0.8825192226D-03 E2= -0.2405493941D-02
|
||||
ANorm= 0.1016273435D+01
|
||||
E2 = -0.8350347010D-01 EUMP2 = -0.38352193373231D+02
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38352193373D+02
|
||||
Leave Link 804 at Mon Mar 25 23:46:39 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(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=840442.
|
||||
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= 190 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= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
MP4(R+Q)= 0.20549040D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.1389007D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0820112097
|
||||
E3= -0.19031440D-01 EROMP3= -0.38371224814D+02
|
||||
E4(SDQ)= -0.44303053D-02 ROMP4(SDQ)= -0.38375655119D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.81982577E-01 E(Corr)= -38.350672480
|
||||
NORM(A)= 0.10156150D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.3744487D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0836527388
|
||||
DE(Corr)= -0.10065575 E(CORR)= -38.369345652 Delta=-1.87D-02
|
||||
NORM(A)= 0.10163145D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.2977907D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0883276894
|
||||
DE(Corr)= -0.10110512 E(CORR)= -38.369795022 Delta=-4.49D-04
|
||||
NORM(A)= 0.10186756D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.0672213D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.1062995455
|
||||
DE(Corr)= -0.10261932 E(CORR)= -38.371309227 Delta=-1.51D-03
|
||||
NORM(A)= 0.10309114D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.6063613D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1084381716
|
||||
DE(Corr)= -0.10838719 E(CORR)= -38.377077095 Delta=-5.77D-03
|
||||
NORM(A)= 0.10328072D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 5.0083213D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.1093313516
|
||||
DE(Corr)= -0.10905332 E(CORR)= -38.377743221 Delta=-6.66D-04
|
||||
NORM(A)= 0.10336733D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 7.0080006D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.1093547861
|
||||
DE(Corr)= -0.10934478 E(CORR)= -38.378034684 Delta=-2.91D-04
|
||||
NORM(A)= 0.10337083D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.8628068D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.1093508983
|
||||
DE(Corr)= -0.10935122 E(CORR)= -38.378041120 Delta=-6.44D-06
|
||||
NORM(A)= 0.10337084D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 4.6606079D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1093508315
|
||||
DE(Corr)= -0.10935073 E(CORR)= -38.378040636 Delta= 4.84D-07
|
||||
NORM(A)= 0.10337091D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.2721677D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1093507758
|
||||
DE(Corr)= -0.10935080 E(CORR)= -38.378040702 Delta=-6.62D-08
|
||||
NORM(A)= 0.10337092D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 5.2539808D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.1093507560
|
||||
DE(Corr)= -0.10935078 E(CORR)= -38.378040681 Delta= 2.09D-08
|
||||
NORM(A)= 0.10337092D+01
|
||||
CI/CC converged in 11 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.25D-06 Conv= 1.00D-05
|
||||
Largest amplitude= 9.95D-02
|
||||
Time for triples= 0.84 seconds.
|
||||
T4(CCSD)= -0.18692116D-02
|
||||
T5(CCSD)= -0.19561498D-05
|
||||
CCSD(T)= -0.38379911849D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Mon Mar 25 23:46:44 2019, MaxMem= 33554432 cpu: 2.5
|
||||
(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 (SG) (SG) (SG) (?A)
|
||||
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA)
|
||||
(DLTA) (SG) (PI) (PI) (SG)
|
||||
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||
Alpha occ. eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055
|
||||
Alpha virt. eigenvalues -- 0.04889 0.20695 0.63590 0.64600 0.72563
|
||||
Alpha virt. eigenvalues -- 0.74476 0.92165 1.21082 1.23526 1.37085
|
||||
Alpha virt. eigenvalues -- 1.37117 1.82447 1.99329 1.99480 2.64071
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
O O O O V
|
||||
Eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 0.04889
|
||||
1 1 C 1S 0.99767 -0.18239 -0.10570 0.00000 0.00000
|
||||
2 2S 0.01492 0.40712 0.23475 0.00000 0.00000
|
||||
3 3S -0.00432 0.37243 0.45730 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.45233
|
||||
5 4PY 0.00000 0.00000 0.00000 0.64993 0.00000
|
||||
6 4PZ -0.00273 -0.14987 0.45424 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67740
|
||||
8 5PY 0.00000 0.00000 0.00000 0.48238 0.00000
|
||||
9 5PZ 0.00109 -0.03867 0.27498 0.00000 0.00000
|
||||
10 6D 0 0.00122 0.01576 -0.03754 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02486
|
||||
12 6D-1 0.00000 0.00000 0.00000 -0.02771 0.00000
|
||||
13 6D+2 -0.00037 -0.00214 -0.00036 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.00130 0.31631 -0.29972 0.00000 0.00000
|
||||
16 2S 0.00159 0.06120 -0.15907 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01779
|
||||
18 3PY 0.00000 0.00000 0.00000 0.01981 0.00000
|
||||
19 3PZ -0.00130 0.03386 -0.00860 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V V V
|
||||
Eigenvalues -- 0.20695 0.63590 0.64600 0.72563 0.74476
|
||||
1 1 C 1S 0.07982 0.04972 0.00000 0.00000 -0.01265
|
||||
2 2S -0.09874 -0.05026 0.00000 0.00000 0.64846
|
||||
3 3S -1.34412 -0.43817 0.00000 0.00000 -0.40806
|
||||
4 4PX 0.00000 0.00000 0.00000 1.08287 0.00000
|
||||
5 4PY 0.00000 0.00000 -0.97877 0.00000 0.00000
|
||||
6 4PZ 0.27415 -0.32125 0.00000 0.00000 0.82561
|
||||
7 5PX 0.00000 0.00000 0.00000 -0.97522 0.00000
|
||||
8 5PY 0.00000 0.00000 1.08427 0.00000 0.00000
|
||||
9 5PZ 0.94954 1.19892 0.00000 0.00000 -0.73430
|
||||
10 6D 0 -0.03896 0.15724 0.00000 0.00000 0.19587
|
||||
11 6D+1 0.00000 0.00000 0.00000 -0.01096 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00504 0.00000 0.00000
|
||||
13 6D+2 0.00121 0.00481 0.00000 0.00000 0.00168
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.02238 1.00301 0.00000 0.00000 0.53833
|
||||
16 2S 2.09507 -0.03741 0.00000 0.00000 -0.66861
|
||||
17 3PX 0.00000 0.00000 0.00000 0.05277 0.00000
|
||||
18 3PY 0.00000 0.00000 -0.04153 0.00000 0.00000
|
||||
19 3PZ 0.02844 -0.03248 0.00000 0.00000 -0.18788
|
||||
11 12 13 14 15
|
||||
V V V V V
|
||||
Eigenvalues -- 0.92165 1.21082 1.23526 1.37085 1.37117
|
||||
1 1 C 1S 0.01134 0.00000 0.00000 0.00000 -0.00034
|
||||
2 2S -1.63251 0.00000 0.00000 0.00000 0.00930
|
||||
3 3S 2.79151 0.00000 0.00000 0.00000 -0.01444
|
||||
4 4PX 0.00000 0.00000 0.10530 0.00000 0.00000
|
||||
5 4PY 0.00000 0.09624 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.33744 0.00000 0.00000 0.00000 -0.00026
|
||||
7 5PX 0.00000 0.00000 0.09759 0.00000 0.00000
|
||||
8 5PY 0.00000 0.10186 0.00000 0.00000 0.00000
|
||||
9 5PZ -1.14954 0.00000 0.00000 0.00000 0.00298
|
||||
10 6D 0 0.12387 0.00000 0.00000 0.00000 -0.00397
|
||||
11 6D+1 0.00000 0.00000 0.69138 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.69206 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00620 0.00000 0.00000 0.00000 0.99996
|
||||
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
15 2 H 1S 0.13792 0.00000 0.00000 0.00000 -0.00310
|
||||
16 2S -1.79349 0.00000 0.00000 0.00000 0.01164
|
||||
17 3PX 0.00000 0.00000 -0.49815 0.00000 0.00000
|
||||
18 3PY 0.00000 -0.49791 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.26241 0.00000 0.00000 0.00000 0.00545
|
||||
16 17 18 19
|
||||
V V V V
|
||||
Eigenvalues -- 1.82447 1.99329 1.99480 2.64071
|
||||
1 1 C 1S -0.02403 0.00000 0.00000 0.05648
|
||||
2 2S -0.41230 0.00000 0.00000 -0.48850
|
||||
3 3S 0.65430 0.00000 0.00000 -1.27934
|
||||
4 4PX 0.00000 -0.10297 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 -0.09612 0.00000
|
||||
6 4PZ 0.18998 0.00000 0.00000 1.04759
|
||||
7 5PX 0.00000 -0.22869 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 -0.23031 0.00000
|
||||
9 5PZ -0.59092 0.00000 0.00000 0.78989
|
||||
10 6D 0 0.96270 0.00000 0.00000 -1.14463
|
||||
11 6D+1 0.00000 0.87263 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.87206 0.00000
|
||||
13 6D+2 -0.00016 0.00000 0.00000 -0.00203
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.83706 0.00000 0.00000 1.50839
|
||||
16 2S -0.05181 0.00000 0.00000 0.82516
|
||||
17 3PX 0.00000 1.04871 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 1.04929 0.00000
|
||||
19 3PZ 0.41006 0.00000 0.00000 1.59731
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 1.03978
|
||||
2 2S -0.08419 0.22108
|
||||
3 3S -0.12058 0.25891 0.34784
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241
|
||||
6 4PZ -0.02340 0.04558 0.15192 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 0.31351
|
||||
9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000
|
||||
10 6D 0 0.00231 -0.00238 -0.01130 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 -0.01801
|
||||
13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000
|
||||
16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01287
|
||||
19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.22880
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.23269
|
||||
9 5PZ 0.13070 0.00000 0.00000 0.07711
|
||||
10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 -0.01337 0.00000 0.00000
|
||||
13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624
|
||||
16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00955 0.00000 0.00000
|
||||
19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00077
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989
|
||||
16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329
|
||||
16 17 18 19
|
||||
16 2S 0.02905
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00039
|
||||
19 3PZ 0.00344 0.00000 0.00000 0.00122
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 1.03978
|
||||
2 2S -0.08419 0.22108
|
||||
3 3S -0.12058 0.25891 0.34784
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.02340 0.04558 0.15192 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 -0.02093 0.04882 0.11134 0.00000 0.00000
|
||||
10 6D 0 0.00231 -0.00238 -0.01130 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 0.00006 -0.00096 -0.00096 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000
|
||||
16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.22880
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.13070 0.00000 0.00000 0.07711
|
||||
10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166
|
||||
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 0.00016 0.00000 0.00000 -0.00002 -0.00002
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624
|
||||
16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989
|
||||
16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329
|
||||
16 17 18 19
|
||||
16 2S 0.02905
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00344 0.00000 0.00000 0.00122
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 2.07957
|
||||
2 2S -0.03471 0.44215
|
||||
3 3S -0.04331 0.41447 0.69569
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241
|
||||
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 0.16640
|
||||
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
|
||||
15 2 H 1S -0.00251 0.03651 -0.01700 0.00000 0.00000
|
||||
16 2S 0.00125 -0.01137 -0.07189 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00257
|
||||
19 3PZ -0.00111 0.00898 0.00422 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.45760
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.23269
|
||||
9 5PZ 0.13874 0.00000 0.00000 0.15422
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00332
|
||||
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
|
||||
15 2 H 1S 0.13680 0.00000 0.00000 0.10663 0.01287
|
||||
16 2S 0.03421 0.00000 0.00000 0.04980 0.00114
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00268 0.00000 0.00000
|
||||
19 3PZ 0.00737 0.00000 0.00000 0.00030 0.00036
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00077
|
||||
13 6D+2 0.00000 0.00000 0.00001
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37977
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.09181
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00023 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18 19
|
||||
16 2S 0.05810
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00039
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00244
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 C 1S 1.99918 0.99959 0.99959 0.00000
|
||||
2 2S 0.85604 0.42802 0.42802 0.00000
|
||||
3 3S 0.98217 0.49109 0.49109 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.59137 0.59137 0.00000 0.59137
|
||||
6 4PZ 0.77472 0.38736 0.38736 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.40176 0.40176 0.00000 0.40176
|
||||
9 5PZ 0.44969 0.22484 0.22484 0.00000
|
||||
10 6D 0 0.01768 0.00884 0.00884 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00100 0.00100 0.00000 0.00100
|
||||
13 6D+2 0.00001 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.74489 0.37244 0.37244 0.00000
|
||||
16 2S 0.15305 0.07653 0.07653 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00587 0.00587 0.00000 0.00587
|
||||
19 3PZ 0.02256 0.01128 0.01128 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1 2
|
||||
1 C 5.771602 0.302029
|
||||
2 H 0.302029 0.624340
|
||||
Atomic-Atomic Spin Densities.
|
||||
1 2
|
||||
1 C 0.988662 0.005473
|
||||
2 H 0.005473 0.000392
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 C -0.073631 0.994135
|
||||
2 H 0.073631 0.005865
|
||||
Sum of Mulliken charges = 0.00000 1.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 C 0.000000 1.000000
|
||||
Electronic spatial extent (au): <R**2>= 19.2827
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= -1.5940 Tot= 1.5940
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -5.4906 YY= -7.5259 ZZ= -7.6564
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 1.4004 YY= -0.6349 ZZ= -0.7654
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9992 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= -0.4597 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= -0.7457 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -4.8865 YYYY= -8.7212 ZZZZ= -14.4960 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -2.2679 XXZZ= -3.4031 YYZZ= -4.0921
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 2.808234701212D+00 E-N=-9.479850087553D+01 KE= 3.823088553604D+01
|
||||
Symmetry A1 KE= 3.702063835761D+01
|
||||
Symmetry A2 KE= 5.606196710394D-37
|
||||
Symmetry B1 KE= 9.075400226448D-33
|
||||
Symmetry B2 KE= 1.210247178430D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 O -11.325631 16.049874
|
||||
2 O -0.867819 1.293719
|
||||
3 O -0.469346 1.166727
|
||||
4 O -0.410551 1.210247
|
||||
5 V 0.048886 0.820310
|
||||
6 V 0.206946 0.636115
|
||||
7 V 0.635899 1.222255
|
||||
8 V 0.646001 1.831558
|
||||
9 V 0.725630 2.217725
|
||||
10 V 0.744759 2.040403
|
||||
11 V 0.921647 2.055898
|
||||
12 V 1.210825 1.754288
|
||||
13 V 1.235263 1.756121
|
||||
14 V 1.370854 1.925000
|
||||
15 V 1.371172 1.924997
|
||||
16 V 1.824471 2.446343
|
||||
17 V 1.993289 2.430714
|
||||
18 V 1.994797 2.428778
|
||||
19 V 2.640713 4.045635
|
||||
Total kinetic energy from orbitals= 3.944113271447D+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
|
||||
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom -0.615022 1.227226 -0.612204
|
||||
2 Atom -0.066532 -0.000985 0.067518
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
2 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 -0.6150 -82.530 -29.449 -27.529 1.0000 0.0000 0.0000
|
||||
1 C(13) Bbb -0.6122 -82.152 -29.314 -27.403 0.0000 0.0000 1.0000
|
||||
Bcc 1.2272 164.682 58.763 54.932 0.0000 1.0000 0.0000
|
||||
|
||||
Baa -0.0665 -35.498 -12.667 -11.841 1.0000 0.0000 0.0000
|
||||
2 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.0000 1.0000 0.0000
|
||||
Bcc 0.0675 36.024 12.854 12.016 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1(2)\LOOS\25-Mar-2019
|
||||
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\V
|
||||
ersion=ES64L-G09RevD.01\HF=-38.2686899\MP2=-38.3521934\MP3=-38.3712248
|
||||
\PUHF=-38.2686899\PMP2-0=-38.3521934\MP4SDQ=-38.3756551\CCSD=-38.37804
|
||||
07\CCSD(T)=-38.3799118\RMSD=8.305e-09\PG=C*V [C*(H1C1)]\\@
|
||||
|
||||
|
||||
WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED.
|
||||
-- HISTORY OF CHINESE WRITING
|
||||
|
||||
TAI T'UNG, 13TH CENTURY
|
||||
Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Mon Mar 25 23:46:45 2019.
|
||||
1128
Ref/Molecules/g09/CH2_1A1.out
Normal file
1128
Ref/Molecules/g09/CH2_1A1.out
Normal file
File diff suppressed because it is too large
Load Diff
1143
Ref/Molecules/g09/CH2_3B1.out
Normal file
1143
Ref/Molecules/g09/CH2_3B1.out
Normal file
File diff suppressed because it is too large
Load Diff
1274
Ref/Molecules/g09/CH3.out
Normal file
1274
Ref/Molecules/g09/CH3.out
Normal file
File diff suppressed because it is too large
Load Diff
2154
Ref/Molecules/g09/CH3Cl.out
Normal file
2154
Ref/Molecules/g09/CH3Cl.out
Normal file
File diff suppressed because it is too large
Load Diff
2475
Ref/Molecules/g09/CH3SH.out
Normal file
2475
Ref/Molecules/g09/CH3SH.out
Normal file
File diff suppressed because it is too large
Load Diff
1460
Ref/Molecules/g09/CH4.out
Normal file
1460
Ref/Molecules/g09/CH4.out
Normal file
File diff suppressed because it is too large
Load Diff
2230
Ref/Molecules/g09/CH4O.out
Normal file
2230
Ref/Molecules/g09/CH4O.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
C
|
||||
N,1,R
|
||||
|
||||
R=1.16945125
|
||||
1354
Ref/Molecules/g09/CN.out
Normal file
1354
Ref/Molecules/g09/CN.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
O
|
||||
C,1,RCO
|
||||
|
||||
RCO=1.1309114
|
||||
1235
Ref/Molecules/g09/CO.out
Normal file
1235
Ref/Molecules/g09/CO.out
Normal file
File diff suppressed because it is too large
Load Diff
1881
Ref/Molecules/g09/CO2.out
Normal file
1881
Ref/Molecules/g09/CO2.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
C
|
||||
S,1,CS
|
||||
|
||||
CS=1.54093216
|
||||
1441
Ref/Molecules/g09/CS.out
Normal file
1441
Ref/Molecules/g09/CS.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Cl
|
||||
Cl,1,R
|
||||
|
||||
R=2.01648224
|
||||
1606
Ref/Molecules/g09/Cl2.out
Normal file
1606
Ref/Molecules/g09/Cl2.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
F
|
||||
Cl,1,R1
|
||||
|
||||
R1=1.64275079
|
||||
1437
Ref/Molecules/g09/ClF.out
Normal file
1437
Ref/Molecules/g09/ClF.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Cl
|
||||
O,1,R
|
||||
|
||||
R=1.59262773
|
||||
1553
Ref/Molecules/g09/ClO.out
Normal file
1553
Ref/Molecules/g09/ClO.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
F
|
||||
F,1,FF
|
||||
|
||||
FF=1.38792514
|
||||
1240
Ref/Molecules/g09/F2.out
Normal file
1240
Ref/Molecules/g09/F2.out
Normal file
File diff suppressed because it is too large
Load Diff
1713
Ref/Molecules/g09/H2CO.out
Normal file
1713
Ref/Molecules/g09/H2CO.out
Normal file
File diff suppressed because it is too large
Load Diff
1125
Ref/Molecules/g09/H2O.out
Normal file
1125
Ref/Molecules/g09/H2O.out
Normal file
File diff suppressed because it is too large
Load Diff
1715
Ref/Molecules/g09/H2O2.out
Normal file
1715
Ref/Molecules/g09/H2O2.out
Normal file
File diff suppressed because it is too large
Load Diff
1255
Ref/Molecules/g09/H2S.out
Normal file
1255
Ref/Molecules/g09/H2S.out
Normal file
File diff suppressed because it is too large
Load Diff
2226
Ref/Molecules/g09/H3COH.out
Normal file
2226
Ref/Molecules/g09/H3COH.out
Normal file
File diff suppressed because it is too large
Load Diff
2480
Ref/Molecules/g09/H3CSH.out
Normal file
2480
Ref/Molecules/g09/H3CSH.out
Normal file
File diff suppressed because it is too large
Load Diff
1453
Ref/Molecules/g09/HCN.out
Normal file
1453
Ref/Molecules/g09/HCN.out
Normal file
File diff suppressed because it is too large
Load Diff
1535
Ref/Molecules/g09/HCO.out
Normal file
1535
Ref/Molecules/g09/HCO.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Cl
|
||||
H,1,R
|
||||
|
||||
R=1.28367324
|
||||
1054
Ref/Molecules/g09/HCl.out
Normal file
1054
Ref/Molecules/g09/HCl.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
F
|
||||
H,1,R
|
||||
|
||||
R=0.91945793
|
||||
926
Ref/Molecules/g09/HF.out
Normal file
926
Ref/Molecules/g09/HF.out
Normal file
@ -0,0 +1,926 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=HF.inp
|
||||
Output=HF.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39922.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39923.
|
||||
|
||||
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
|
||||
25-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) 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=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Mon Mar 25 23:59:38 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 1
|
||||
F
|
||||
H 1 R
|
||||
Variables:
|
||||
R 0.91946
|
||||
|
||||
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2
|
||||
IAtWgt= 19 1
|
||||
AtmWgt= 18.9984033 1.0078250
|
||||
NucSpn= 1 1
|
||||
AtZEff= 0.0000000 0.0000000
|
||||
NQMom= 0.0000000 0.0000000
|
||||
NMagM= 2.6288670 2.7928460
|
||||
AtZNuc= 9.0000000 1.0000000
|
||||
Leave Link 101 at Mon Mar 25 23:59:39 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 9 0 0.000000 0.000000 0.000000
|
||||
2 1 0 0.000000 0.000000 0.919458
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry FH
|
||||
Framework group C*V[C*(HF)]
|
||||
Deg. of freedom 1
|
||||
Full point group C*V NOp 4
|
||||
Largest Abelian subgroup C2V NOp 4
|
||||
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 0.091946
|
||||
2 1 0 0.000000 0.000000 -0.827512
|
||||
---------------------------------------------------------------------
|
||||
Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053
|
||||
Leave Link 202 at Mon Mar 25 23:59:39 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 27 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841
|
||||
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 0.173752367841
|
||||
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 0.173752367841
|
||||
0.3897000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.173752367841
|
||||
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 0.173752367841
|
||||
0.3471000000D+00 0.1000000000D+01
|
||||
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.173752367841
|
||||
0.1640000000D+01 0.1000000000D+01
|
||||
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.563771310569
|
||||
0.1301000000D+02 0.3349872639D-01
|
||||
0.1962000000D+01 0.2348008012D+00
|
||||
0.4446000000D+00 0.8136829579D+00
|
||||
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.563771310569
|
||||
0.1220000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.563771310569
|
||||
0.7270000000D+00 0.1000000000D+01
|
||||
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
|
||||
There are 10 symmetry adapted basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B2 symmetry.
|
||||
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
|
||||
5 alpha electrons 5 beta electrons
|
||||
nuclear repulsion energy 5.1797855257 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 19 RedAO= T EigKep= 1.00D-01 NBF= 10 1 4 4
|
||||
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
||||
Leave Link 302 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.22D-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= -100.010653721365
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SG) (SG) (SG) (PI) (PI)
|
||||
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
||||
(DLTA) (PI) (PI) (SG)
|
||||
The electronic state of the initial guess is 1-SG.
|
||||
Leave Link 401 at Mon Mar 25 23:59:39 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=868752.
|
||||
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
|
||||
LenX= 33522678 LenY= 33521796
|
||||
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -99.9892018526272
|
||||
DIIS: error= 4.60D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -99.9892018526272 IErMin= 1 ErrMin= 4.60D-02
|
||||
ErrMax= 4.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-02 BMatP= 5.88D-02
|
||||
IDIUse=3 WtCom= 5.40D-01 WtEn= 4.60D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.737 Goal= None Shift= 0.000
|
||||
GapD= 0.737 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=8.34D-03 MaxDP=7.55D-02 OVMax= 7.12D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -100.011245736168 Delta-E= -0.022043883541 Rises=F Damp=F
|
||||
DIIS: error= 2.04D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -100.011245736168 IErMin= 2 ErrMin= 2.04D-02
|
||||
ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.88D-02
|
||||
IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01
|
||||
Coeff-Com: 0.304D+00 0.696D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.242D+00 0.758D+00
|
||||
Gap= 0.822 Goal= None Shift= 0.000
|
||||
RMSDP=3.53D-03 MaxDP=2.74D-02 DE=-2.20D-02 OVMax= 2.25D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -100.018998202636 Delta-E= -0.007752466468 Rises=F Damp=F
|
||||
DIIS: error= 4.27D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -100.018998202636 IErMin= 3 ErrMin= 4.27D-03
|
||||
ErrMax= 4.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 1.44D-02
|
||||
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02
|
||||
Coeff-Com: -0.242D-01 0.114D+00 0.910D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.232D-01 0.109D+00 0.914D+00
|
||||
Gap= 0.810 Goal= None Shift= 0.000
|
||||
RMSDP=5.88D-04 MaxDP=6.20D-03 DE=-7.75D-03 OVMax= 6.35D-03
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -100.019304303508 Delta-E= -0.000306100873 Rises=F Damp=F
|
||||
DIIS: error= 4.06D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -100.019304303508 IErMin= 4 ErrMin= 4.06D-04
|
||||
ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 4.46D-04
|
||||
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03
|
||||
Coeff-Com: 0.427D-02-0.516D-01-0.264D+00 0.131D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.426D-02-0.514D-01-0.263D+00 0.131D+01
|
||||
Gap= 0.812 Goal= None Shift= 0.000
|
||||
RMSDP=1.22D-04 MaxDP=9.11D-04 DE=-3.06D-04 OVMax= 1.41D-03
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -100.019312221159 Delta-E= -0.000007917650 Rises=F Damp=F
|
||||
DIIS: error= 9.24D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -100.019312221159 IErMin= 5 ErrMin= 9.24D-05
|
||||
ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.59D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01
|
||||
Coeff: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01
|
||||
Gap= 0.812 Goal= None Shift= 0.000
|
||||
RMSDP=2.56D-05 MaxDP=1.94D-04 DE=-7.92D-06 OVMax= 3.32D-04
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -100.019312509591 Delta-E= -0.000000288433 Rises=F Damp=F
|
||||
DIIS: error= 1.57D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -100.019312509591 IErMin= 6 ErrMin= 1.57D-05
|
||||
ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.40D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01
|
||||
Coeff: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01
|
||||
Gap= 0.812 Goal= None Shift= 0.000
|
||||
RMSDP=5.55D-06 MaxDP=3.50D-05 DE=-2.88D-07 OVMax= 6.44D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -100.019312517928 Delta-E= -0.000000008337 Rises=F Damp=F
|
||||
DIIS: error= 8.77D-07 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -100.019312517928 IErMin= 7 ErrMin= 8.77D-07
|
||||
ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 4.24D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00
|
||||
Coeff-Com: 0.121D+01
|
||||
Coeff: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00
|
||||
Coeff: 0.121D+01
|
||||
Gap= 0.812 Goal= None Shift= 0.000
|
||||
RMSDP=1.52D-07 MaxDP=9.41D-07 DE=-8.34D-09 OVMax= 1.33D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -100.019312517938 Delta-E= -0.000000000009 Rises=F Damp=F
|
||||
DIIS: error= 5.55D-08 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -100.019312517938 IErMin= 8 ErrMin= 5.55D-08
|
||||
ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 9.38D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01
|
||||
Coeff-Com: -0.191D+00 0.117D+01
|
||||
Coeff: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01
|
||||
Coeff: -0.191D+00 0.117D+01
|
||||
Gap= 0.812 Goal= None Shift= 0.000
|
||||
RMSDP=1.86D-08 MaxDP=1.10D-07 DE=-9.24D-12 OVMax= 1.39D-07
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
E= -100.019312517938 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 4.08D-09 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -100.019312517938 IErMin= 9 ErrMin= 4.08D-09
|
||||
ErrMax= 4.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-16 BMatP= 4.57D-14
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02
|
||||
Coeff-Com: 0.226D-01-0.181D+00 0.116D+01
|
||||
Coeff: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02
|
||||
Coeff: 0.226D-01-0.181D+00 0.116D+01
|
||||
Gap= 0.812 Goal= None Shift= 0.000
|
||||
RMSDP=1.61D-09 MaxDP=1.12D-08 DE=-8.53D-14 OVMax= 1.31D-08
|
||||
|
||||
SCF Done: E(ROHF) = -100.019312518 A.U. after 9 cycles
|
||||
NFock= 9 Conv=0.16D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 1.000206182568D+02 PE=-2.506902900701D+02 EE= 4.547057376965D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.0000, after 0.0000
|
||||
Leave Link 502 at Mon Mar 25 23:59:40 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= 4 NOp2=4 NOpUse= 4 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= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 4.88D-05
|
||||
Largest core mixing into a valence orbital is 1.62D-05
|
||||
Largest valence mixing into a core orbital is 4.88D-05
|
||||
Largest core mixing into a valence orbital is 1.62D-05
|
||||
Range of M.O.s used for correlation: 2 19
|
||||
NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
||||
NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14
|
||||
Singles contribution to E2= -0.2871143662D-17
|
||||
Leave Link 801 at Mon Mar 25 23:59:40 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= 33384276
|
||||
LASXX= 2427 LTotXX= 2427 LenRXX= 2427
|
||||
LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120
|
||||
NonZer= 16848 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 738443
|
||||
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= 4 LenV= 33384276
|
||||
LASXX= 2427 LTotXX= 2427 LenRXX= 15120
|
||||
LTotAB= 1937 MaxLAS= 15120 LenRXY= 1937
|
||||
NonZer= 16848 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 737953
|
||||
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 = 0.5237088800D-02 E2= -0.2675430997D-01
|
||||
alpha-beta T2 = 0.2933578049D-01 E2= -0.1482255077D+00
|
||||
beta-beta T2 = 0.5237088800D-02 E2= -0.2675430997D-01
|
||||
ANorm= 0.1019710723D+01
|
||||
E2 = -0.2017341277D+00 EUMP2 = -0.10022104664560D+03
|
||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||
E(PUHF)= -0.10001931252D+03 E(PMP2)= -0.10022104665D+03
|
||||
Leave Link 804 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(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=840442.
|
||||
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= 190 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= 16 NAA= 6 NBB= 6.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6.
|
||||
MP4(R+Q)= 0.38783306D-02
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.0837147D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.2007517593
|
||||
E3= -0.28911551D-02 EROMP3= -0.10022393780D+03
|
||||
E4(SDQ)= -0.21853067D-02 ROMP4(SDQ)= -0.10022612311D+03
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.20074695 E(Corr)= -100.22005947
|
||||
NORM(A)= 0.10195159D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6.
|
||||
Norm of the A-vectors is 1.2038797D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.2010669722
|
||||
DE(Corr)= -0.20348077 E(CORR)= -100.22279329 Delta=-2.73D-03
|
||||
NORM(A)= 0.10195336D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6.
|
||||
Norm of the A-vectors is 1.0939843D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.2045974358
|
||||
DE(Corr)= -0.20377924 E(CORR)= -100.22309175 Delta=-2.98D-04
|
||||
NORM(A)= 0.10203810D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6.
|
||||
Norm of the A-vectors is 4.5413089D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.2091856915
|
||||
DE(Corr)= -0.20559985 E(CORR)= -100.22491237 Delta=-1.82D-03
|
||||
NORM(A)= 0.10222947D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6.
|
||||
Norm of the A-vectors is 4.4459279D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.2064011553
|
||||
DE(Corr)= -0.20820067 E(CORR)= -100.22751319 Delta=-2.60D-03
|
||||
NORM(A)= 0.10210737D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6.
|
||||
Norm of the A-vectors is 1.0349109D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.2069130797
|
||||
DE(Corr)= -0.20661898 E(CORR)= -100.22593150 Delta= 1.58D-03
|
||||
NORM(A)= 0.10212861D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6.
|
||||
Norm of the A-vectors is 1.1698185D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.2069176658
|
||||
DE(Corr)= -0.20691885 E(CORR)= -100.22623137 Delta=-3.00D-04
|
||||
NORM(A)= 0.10212879D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6.
|
||||
Norm of the A-vectors is 2.3277128D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.2069179605
|
||||
DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta= 8.83D-07
|
||||
NORM(A)= 0.10212882D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||||
NAB= 16 NAA= 6 NBB= 6.
|
||||
Norm of the A-vectors is 5.6466752D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.2069179565
|
||||
DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta=-1.65D-10
|
||||
NORM(A)= 0.10212882D+01
|
||||
CI/CC converged in 9 iterations to DelEn=-1.65D-10 Conv= 1.00D-07 ErrA1= 5.65D-06 Conv= 1.00D-05
|
||||
Largest amplitude= 4.71D-02
|
||||
Time for triples= 1.35 seconds.
|
||||
T4(CCSD)= -0.20467045D-02
|
||||
T5(CCSD)= 0.12111088D-03
|
||||
CCSD(T)= -0.10022815608D+03
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 3.5
|
||||
(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 (SG) (SG) (SG) (PI) (PI)
|
||||
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
||||
(DLTA) (PI) (PI) (SG)
|
||||
The electronic state is 1-SG.
|
||||
Alpha occ. eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864
|
||||
Alpha virt. eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645
|
||||
Alpha virt. eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460
|
||||
Alpha virt. eigenvalues -- 4.00460 4.27795 4.27795 5.05277
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
O O O O O
|
||||
Eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864
|
||||
1 1 F 1S 0.99707 -0.22407 -0.05535 0.00000 0.00000
|
||||
2 2S 0.01455 0.48196 0.11343 0.00000 0.00000
|
||||
3 3S -0.00277 0.48170 0.28840 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.66441
|
||||
5 4PY 0.00000 0.00000 0.00000 0.66441 0.00000
|
||||
6 4PZ -0.00109 -0.06219 0.55564 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.47536
|
||||
8 5PY 0.00000 0.00000 0.00000 0.47536 0.00000
|
||||
9 5PZ 0.00055 0.00680 0.30031 0.00000 0.00000
|
||||
10 6D 0 -0.00005 0.00541 -0.01804 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01226
|
||||
12 6D-1 0.00000 0.00000 0.00000 -0.01226 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
|
||||
15 2 H 1S 0.00017 0.17336 -0.38685 0.00000 0.00000
|
||||
16 2S 0.00059 0.00561 -0.04046 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.03393
|
||||
18 3PY 0.00000 0.00000 0.00000 0.03393 0.00000
|
||||
19 3PZ -0.00036 0.04502 -0.05722 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V V V
|
||||
Eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645
|
||||
1 1 F 1S 0.06410 0.02784 0.00000 0.00000 0.05460
|
||||
2 2S -0.06448 -0.12137 0.00000 0.00000 -0.22912
|
||||
3 3S -0.66826 0.13956 0.00000 0.00000 -0.58570
|
||||
4 4PX 0.00000 0.00000 0.00000 0.84793 0.00000
|
||||
5 4PY 0.00000 0.00000 0.84793 0.00000 0.00000
|
||||
6 4PZ 0.21891 0.37028 0.00000 0.00000 -0.64595
|
||||
7 5PX 0.00000 0.00000 0.00000 -0.74900 0.00000
|
||||
8 5PY 0.00000 0.00000 -0.74900 0.00000 0.00000
|
||||
9 5PZ 0.33707 0.19447 0.00000 0.00000 1.61563
|
||||
10 6D 0 -0.00825 0.07368 0.00000 0.00000 0.02034
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.02227 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.02227 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
|
||||
15 2 H 1S 0.08868 1.27665 0.00000 0.00000 1.07857
|
||||
16 2S 1.26330 -0.90961 0.00000 0.00000 0.11601
|
||||
17 3PX 0.00000 0.00000 0.00000 -0.44066 0.00000
|
||||
18 3PY 0.00000 0.00000 -0.44066 0.00000 0.00000
|
||||
19 3PZ 0.01807 -0.32487 0.00000 0.00000 0.51442
|
||||
11 12 13 14 15
|
||||
V V V V V
|
||||
Eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460
|
||||
1 1 F 1S 0.00000 0.00000 0.04715 0.04492 0.00000
|
||||
2 2S 0.00000 0.00000 -1.67755 -0.24014 0.00000
|
||||
3 3S 0.00000 0.00000 2.39683 -0.97195 0.00000
|
||||
4 4PX 0.39619 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.39619 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.02237 0.75669 0.00000
|
||||
7 5PX -0.86283 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 -0.86283 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 -0.71459 0.28860 0.00000
|
||||
10 6D 0 0.00000 0.00000 -0.07626 0.07829 0.00000
|
||||
11 6D+1 -0.07885 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 -0.07885 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 -0.70236 0.76956 0.00000
|
||||
16 2S 0.00000 0.00000 -0.54110 0.27734 0.00000
|
||||
17 3PX 0.97782 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.97782 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 -0.34576 1.40390 0.00000
|
||||
16 17 18 19
|
||||
V V V V
|
||||
Eigenvalues -- 4.00460 4.27795 4.27795 5.05277
|
||||
1 1 F 1S 0.00000 0.00000 0.00000 -0.03230
|
||||
2 2S 0.00000 0.00000 0.00000 -0.29933
|
||||
3 3S 0.00000 0.00000 0.00000 1.45839
|
||||
4 4PX 0.00000 0.00000 0.03127 0.00000
|
||||
5 4PY 0.00000 0.03127 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 -0.20973
|
||||
7 5PX 0.00000 0.00000 -0.17788 0.00000
|
||||
8 5PY 0.00000 -0.17788 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 -0.96799
|
||||
10 6D 0 0.00000 0.00000 0.00000 1.16564
|
||||
11 6D+1 0.00000 0.00000 1.03490 0.00000
|
||||
12 6D-1 0.00000 1.03490 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 -1.41246
|
||||
16 2S 0.00000 0.00000 0.00000 -0.14760
|
||||
17 3PX 0.00000 0.00000 0.39251 0.00000
|
||||
18 3PY 0.00000 0.39251 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 -0.93949
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 F 1S 1.04741
|
||||
2 2S -0.09976 0.24536
|
||||
3 3S -0.12666 0.26483 0.31521
|
||||
4 4PX 0.00000 0.00000 0.00000 0.44144
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144
|
||||
6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583
|
||||
9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000
|
||||
10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815
|
||||
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
|
||||
15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000
|
||||
16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254
|
||||
19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.31260
|
||||
7 5PX 0.00000 0.22596
|
||||
8 5PY 0.00000 0.00000 0.22596
|
||||
9 5PZ 0.16644 0.00000 0.00000 0.09023
|
||||
10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035
|
||||
11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 -0.00583 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
|
||||
15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792
|
||||
16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076
|
||||
17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000
|
||||
19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00015
|
||||
12 6D-1 0.00000 0.00015
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.01663
|
||||
17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994
|
||||
16 17 18 19
|
||||
16 2S 0.00167
|
||||
17 3PX 0.00000 0.00115
|
||||
18 3PY 0.00000 0.00000 0.00115
|
||||
19 3PZ 0.00257 0.00000 0.00000 0.00530
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 F 1S 1.04741
|
||||
2 2S -0.09976 0.24536
|
||||
3 3S -0.12666 0.26483 0.31521
|
||||
4 4PX 0.00000 0.00000 0.00000 0.44144
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144
|
||||
6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583
|
||||
9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000
|
||||
10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815
|
||||
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
|
||||
15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000
|
||||
16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254
|
||||
19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.31260
|
||||
7 5PX 0.00000 0.22596
|
||||
8 5PY 0.00000 0.00000 0.22596
|
||||
9 5PZ 0.16644 0.00000 0.00000 0.09023
|
||||
10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035
|
||||
11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 -0.00583 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
|
||||
15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792
|
||||
16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076
|
||||
17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000
|
||||
19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00015
|
||||
12 6D-1 0.00000 0.00015
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.01663
|
||||
17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994
|
||||
16 17 18 19
|
||||
16 2S 0.00167
|
||||
17 3PX 0.00000 0.00115
|
||||
18 3PY 0.00000 0.00000 0.00115
|
||||
19 3PZ 0.00257 0.00000 0.00000 0.00530
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 F 1S 2.09483
|
||||
2 2S -0.04617 0.49072
|
||||
3 3S -0.04687 0.41818 0.63042
|
||||
4 4PX 0.00000 0.00000 0.00000 0.88288
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.88288
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.30973 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.30973
|
||||
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
|
||||
15 2 H 1S -0.00160 0.02180 -0.02760 0.00000 0.00000
|
||||
16 2S 0.00018 -0.00116 -0.01066 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00793 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00793
|
||||
19 3PZ -0.00146 0.01360 0.00464 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.62520
|
||||
7 5PX 0.00000 0.45193
|
||||
8 5PY 0.00000 0.00000 0.45193
|
||||
9 5PZ 0.16322 0.00000 0.00000 0.18046
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071
|
||||
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
|
||||
15 2 H 1S 0.10649 0.00000 0.00000 0.14239 0.00260
|
||||
16 2S 0.00364 0.00000 0.00000 0.00807 0.00002
|
||||
17 3PX 0.00000 0.01343 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.01343 0.00000 0.00000
|
||||
19 3PZ 0.02381 0.00000 0.00000 0.00588 0.00037
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00030
|
||||
12 6D-1 0.00000 0.00030
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.35941
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.02277
|
||||
17 3PX 0.00020 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00020 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18 19
|
||||
16 2S 0.00334
|
||||
17 3PX 0.00000 0.00230
|
||||
18 3PY 0.00000 0.00000 0.00230
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.01060
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 F 1S 1.99890 0.99945 0.99945 0.00000
|
||||
2 2S 0.89698 0.44849 0.44849 0.00000
|
||||
3 3S 0.96811 0.48406 0.48406 0.00000
|
||||
4 4PX 1.20054 0.60027 0.60027 0.00000
|
||||
5 4PY 1.20054 0.60027 0.60027 0.00000
|
||||
6 4PZ 0.92236 0.46118 0.46118 0.00000
|
||||
7 5PX 0.77509 0.38755 0.38755 0.00000
|
||||
8 5PY 0.77509 0.38755 0.38755 0.00000
|
||||
9 5PZ 0.50002 0.25001 0.25001 0.00000
|
||||
10 6D 0 0.00371 0.00185 0.00185 0.00000
|
||||
11 6D+1 0.00050 0.00025 0.00025 0.00000
|
||||
12 6D-1 0.00050 0.00025 0.00025 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.62626 0.31313 0.31313 0.00000
|
||||
16 2S 0.02620 0.01310 0.01310 0.00000
|
||||
17 3PX 0.02386 0.01193 0.01193 0.00000
|
||||
18 3PY 0.02386 0.01193 0.01193 0.00000
|
||||
19 3PZ 0.05745 0.02873 0.02873 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1 2
|
||||
1 F 8.908223 0.334135
|
||||
2 H 0.334135 0.423506
|
||||
Atomic-Atomic Spin Densities.
|
||||
1 2
|
||||
1 F 0.000000 0.000000
|
||||
2 H 0.000000 0.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 F -0.242358 0.000000
|
||||
2 H 0.242358 0.000000
|
||||
Sum of Mulliken charges = 0.00000 0.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 F 0.000000 0.000000
|
||||
Electronic spatial extent (au): <R**2>= 13.2230
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= -1.9545 Tot= 1.9545
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -5.3923 YY= -5.3923 ZZ= -3.3463
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -0.6820 YY= -0.6820 ZZ= 1.3640
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9233 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= -0.1519 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= -0.1519 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -2.8972 YYYY= -2.8972 ZZZZ= -2.5358 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -0.9657 XXZZ= -1.1828 YYZZ= -1.1828
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 5.179785525706D+00 E-N=-2.506902900343D+02 KE= 1.000206182568D+02
|
||||
Symmetry A1 KE= 8.740340598163D+01
|
||||
Symmetry A2 KE= 0.000000000000D+00
|
||||
Symmetry B1 KE= 6.308606137561D+00
|
||||
Symmetry B2 KE= 6.308606137561D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 O -26.278172 37.249749
|
||||
2 O -1.582585 3.752887
|
||||
3 O -0.746217 2.699067
|
||||
4 O -0.628644 3.154303
|
||||
5 O -0.628644 3.154303
|
||||
6 V 0.183316 0.859974
|
||||
7 V 0.807627 2.428379
|
||||
8 V 1.411045 4.145891
|
||||
9 V 1.411045 4.145891
|
||||
10 V 1.416455 3.353221
|
||||
11 V 1.604438 2.453603
|
||||
12 V 1.604438 2.453603
|
||||
13 V 2.134336 5.090780
|
||||
14 V 2.492095 4.882785
|
||||
15 V 4.004602 5.740000
|
||||
16 V 4.004602 5.740000
|
||||
17 V 4.277949 6.012654
|
||||
18 V 4.277949 6.012654
|
||||
19 V 5.052770 7.001679
|
||||
Total kinetic energy from orbitals= 1.000206182568D+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
|
||||
2 H(1) 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
|
||||
2 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
2 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 F(19) 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
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
2 H(1) 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 Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1H1\LOOS\25-Mar-2019\0\
|
||||
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Vers
|
||||
ion=ES64L-G09RevD.01\State=1-SG\HF=-100.0193125\MP2=-100.2210466\MP3=-
|
||||
100.2239378\PUHF=-100.0193125\PMP2-0=-100.2210466\MP4SDQ=-100.2261231\
|
||||
CCSD=-100.2262305\CCSD(T)=-100.2281561\RMSD=1.611e-09\PG=C*V [C*(H1F1)
|
||||
]\\@
|
||||
|
||||
|
||||
LEARN FROM YESTERDAY,
|
||||
LIVE FOR TODAY,
|
||||
LOOK TO TOMORROW,
|
||||
REST THIS AFTERNOON.
|
||||
|
||||
-- SNOOPY
|
||||
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Mon Mar 25 23:59:48 2019.
|
||||
1676
Ref/Molecules/g09/HOCl.out
Normal file
1676
Ref/Molecules/g09/HOCl.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Li
|
||||
Li,1,R
|
||||
|
||||
R=2.72127987
|
||||
1273
Ref/Molecules/g09/Li2.out
Normal file
1273
Ref/Molecules/g09/Li2.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Li
|
||||
F,1,LiF
|
||||
|
||||
LiF=1.56359565
|
||||
1278
Ref/Molecules/g09/LiF.out
Normal file
1278
Ref/Molecules/g09/LiF.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Li
|
||||
H,1,R
|
||||
|
||||
R=1.61452972
|
||||
939
Ref/Molecules/g09/LiH.out
Normal file
939
Ref/Molecules/g09/LiH.out
Normal file
@ -0,0 +1,939 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=LiH.inp
|
||||
Output=LiH.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39965.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39966.
|
||||
|
||||
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
|
||||
26-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) 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=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Tue Mar 26 00:00:32 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 1
|
||||
Li
|
||||
H 1 R
|
||||
Variables:
|
||||
R 1.61453
|
||||
|
||||
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2
|
||||
IAtWgt= 7 1
|
||||
AtmWgt= 7.0160045 1.0078250
|
||||
NucSpn= 3 1
|
||||
AtZEff= 0.0000000 0.0000000
|
||||
NQMom= -4.0100000 0.0000000
|
||||
NMagM= 3.2564240 2.7928460
|
||||
AtZNuc= 3.0000000 1.0000000
|
||||
Leave Link 101 at Tue Mar 26 00:00:33 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 3 0 0.000000 0.000000 0.000000
|
||||
2 1 0 0.000000 0.000000 1.614530
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry HLi
|
||||
Framework group C*V[C*(HLi)]
|
||||
Deg. of freedom 1
|
||||
Full point group C*V NOp 4
|
||||
Largest Abelian subgroup C2V NOp 4
|
||||
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 0.403632
|
||||
2 1 0 0.000000 0.000000 -1.210897
|
||||
---------------------------------------------------------------------
|
||||
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
|
||||
Leave Link 202 at Tue Mar 26 00:00:33 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 27 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051
|
||||
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 0.762754751051
|
||||
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 0.762754751051
|
||||
0.2805000000D-01 0.1000000000D+01
|
||||
Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.762754751051
|
||||
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 0.762754751051
|
||||
0.2403000000D-01 0.1000000000D+01
|
||||
Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.762754751051
|
||||
0.1239000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.288264253153
|
||||
0.1301000000D+02 0.3349872639D-01
|
||||
0.1962000000D+01 0.2348008012D+00
|
||||
0.4446000000D+00 0.8136829579D+00
|
||||
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.288264253153
|
||||
0.1220000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.288264253153
|
||||
0.7270000000D+00 0.1000000000D+01
|
||||
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
|
||||
There are 10 symmetry adapted basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B2 symmetry.
|
||||
19 basis functions, 39 primitive gaussians, 20 cartesian basis functions
|
||||
2 alpha electrons 2 beta electrons
|
||||
nuclear repulsion energy 0.9832780444 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 2 NActive= 2 NUniq= 2 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 Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4
|
||||
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
||||
Leave Link 302 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(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= -8.03659501417591
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SG) (SG)
|
||||
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||||
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG)
|
||||
The electronic state of the initial guess is 1-SG.
|
||||
Leave Link 401 at Tue Mar 26 00:00:33 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=868312.
|
||||
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
|
||||
LenX= 33522678 LenY= 33521796
|
||||
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -7.95916214514664
|
||||
DIIS: error= 2.93D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -7.95916214514664 IErMin= 1 ErrMin= 2.93D-02
|
||||
ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02
|
||||
IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.263 Goal= None Shift= 0.000
|
||||
GapD= 0.263 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=7.62D-03 MaxDP=9.83D-02 OVMax= 1.10D-01
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -7.97033571693368 Delta-E= -0.011173571787 Rises=F Damp=T
|
||||
DIIS: error= 1.51D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -7.97033571693368 IErMin= 2 ErrMin= 1.51D-02
|
||||
ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 1.05D-02
|
||||
IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01
|
||||
Coeff-Com: -0.118D+01 0.218D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.101D+01 0.201D+01
|
||||
Gap= 0.293 Goal= None Shift= 0.000
|
||||
RMSDP=4.73D-03 MaxDP=5.70D-02 DE=-1.12D-02 OVMax= 2.34D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -7.98358924588269 Delta-E= -0.013253528949 Rises=F Damp=F
|
||||
DIIS: error= 1.08D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -7.98358924588269 IErMin= 3 ErrMin= 1.08D-03
|
||||
ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 3.14D-03
|
||||
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
|
||||
Coeff-Com: 0.550D+00-0.102D+01 0.147D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.545D+00-0.101D+01 0.147D+01
|
||||
Gap= 0.300 Goal= None Shift= 0.000
|
||||
RMSDP=5.41D-04 MaxDP=3.50D-03 DE=-1.33D-02 OVMax= 1.16D-02
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -7.98367577643759 Delta-E= -0.000086530555 Rises=F Damp=F
|
||||
DIIS: error= 3.29D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -7.98367577643759 IErMin= 4 ErrMin= 3.29D-04
|
||||
ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 1.01D-05
|
||||
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03
|
||||
Coeff-Com: -0.270D+00 0.508D+00-0.104D+01 0.180D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.269D+00 0.507D+00-0.103D+01 0.180D+01
|
||||
Gap= 0.301 Goal= None Shift= 0.000
|
||||
RMSDP=2.17D-04 MaxDP=2.00D-03 DE=-8.65D-05 OVMax= 4.99D-03
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -7.98368336598803 Delta-E= -0.000007589550 Rises=F Damp=F
|
||||
DIIS: error= 5.03D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -7.98368336598803 IErMin= 5 ErrMin= 5.03D-05
|
||||
ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 7.00D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01
|
||||
Coeff: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01
|
||||
Gap= 0.301 Goal= None Shift= 0.000
|
||||
RMSDP=3.29D-05 MaxDP=2.09D-04 DE=-7.59D-06 OVMax= 4.37D-04
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -7.98368349482134 Delta-E= -0.000000128833 Rises=F Damp=F
|
||||
DIIS: error= 4.41D-06 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -7.98368349482134 IErMin= 6 ErrMin= 4.41D-06
|
||||
ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 2.54D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01
|
||||
Coeff: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01
|
||||
Gap= 0.301 Goal= None Shift= 0.000
|
||||
RMSDP=3.95D-06 MaxDP=2.74D-05 DE=-1.29D-07 OVMax= 6.75D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -7.98368349651700 Delta-E= -0.000000001696 Rises=F Damp=F
|
||||
DIIS: error= 6.84D-07 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -7.98368349651700 IErMin= 7 ErrMin= 6.84D-07
|
||||
ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.11D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00
|
||||
Coeff-Com: 0.144D+01
|
||||
Coeff: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00
|
||||
Coeff: 0.144D+01
|
||||
Gap= 0.301 Goal= None Shift= 0.000
|
||||
RMSDP=6.73D-07 MaxDP=4.07D-06 DE=-1.70D-09 OVMax= 8.62D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -7.98368349654583 Delta-E= -0.000000000029 Rises=F Damp=F
|
||||
DIIS: error= 9.59D-08 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -7.98368349654583 IErMin= 8 ErrMin= 9.59D-08
|
||||
ErrMax= 9.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-14 BMatP= 4.10D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01
|
||||
Coeff-Com: -0.120D-02 0.101D+01
|
||||
Coeff: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01
|
||||
Coeff: -0.120D-02 0.101D+01
|
||||
Gap= 0.301 Goal= None Shift= 0.000
|
||||
RMSDP=5.26D-08 MaxDP=4.30D-07 DE=-2.88D-11 OVMax= 1.17D-06
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
E= -7.98368349654653 Delta-E= -0.000000000001 Rises=F Damp=F
|
||||
DIIS: error= 1.22D-08 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -7.98368349654653 IErMin= 9 ErrMin= 1.22D-08
|
||||
ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-15 BMatP= 8.38D-14
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02
|
||||
Coeff-Com: 0.848D-02-0.135D+00 0.113D+01
|
||||
Coeff: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02
|
||||
Coeff: 0.848D-02-0.135D+00 0.113D+01
|
||||
Gap= 0.301 Goal= None Shift= 0.000
|
||||
RMSDP=8.82D-09 MaxDP=5.16D-08 DE=-7.03D-13 OVMax= 1.69D-07
|
||||
|
||||
SCF Done: E(ROHF) = -7.98368349655 A.U. after 9 cycles
|
||||
NFock= 9 Conv=0.88D-08 -V/T= 2.0010
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.0000, after 0.0000
|
||||
Leave Link 502 at Tue Mar 26 00:00:33 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= 4 NOp2=4 NOpUse= 4 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= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 2.95D-04
|
||||
Largest core mixing into a valence orbital is 9.30D-05
|
||||
Largest valence mixing into a core orbital is 2.95D-04
|
||||
Largest core mixing into a valence orbital is 9.30D-05
|
||||
Range of M.O.s used for correlation: 2 19
|
||||
NBasis= 19 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
||||
NROrb= 18 NOA= 1 NOB= 1 NVA= 17 NVB= 17
|
||||
Singles contribution to E2= -0.1958638665D-17
|
||||
Leave Link 801 at Tue Mar 26 00:00:34 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= 33384192
|
||||
LASXX= 729 LTotXX= 729 LenRXX= 729
|
||||
LTotAB= 939 MaxLAS= 3780 LenRXY= 3780
|
||||
NonZer= 4212 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 725405
|
||||
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.
|
||||
ModeAB= 2 MOrb= 1 LenV= 33384192
|
||||
LASXX= 729 LTotXX= 729 LenRXX= 729
|
||||
LTotAB= 825 MaxLAS= 3780 LenRXY= 3780
|
||||
NonZer= 4212 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 725405
|
||||
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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
alpha-beta T2 = 0.1275108857D-01 E2= -0.2242826448D-01
|
||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
ANorm= 0.1006355349D+01
|
||||
E2 = -0.2242826448D-01 EUMP2 = -0.80061117610310D+01
|
||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||
E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80061117610D+01
|
||||
Leave Link 804 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(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=840442.
|
||||
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= 190 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= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
MP4(R+Q)= 0.61198082D-02
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 2.0569145D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0221458804
|
||||
E3= -0.58338235D-02 EROMP3= -0.80119455845D+01
|
||||
E4(SDQ)= -0.16713770D-02 ROMP4(SDQ)= -0.80136169615D+01
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.22142280E-01 E(Corr)= -8.0058257762
|
||||
NORM(A)= 0.10061510D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
Norm of the A-vectors is 3.7436144D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0229736134
|
||||
DE(Corr)= -0.27901907E-01 E(CORR)= -8.0115854033 Delta=-5.76D-03
|
||||
NORM(A)= 0.10066632D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
Norm of the A-vectors is 3.4142377D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0240418098
|
||||
DE(Corr)= -0.28157676E-01 E(CORR)= -8.0118411725 Delta=-2.56D-04
|
||||
NORM(A)= 0.10074285D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
Norm of the A-vectors is 2.9593153D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0345730683
|
||||
DE(Corr)= -0.28516357E-01 E(CORR)= -8.0121998534 Delta=-3.59D-04
|
||||
NORM(A)= 0.10183869D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
Norm of the A-vectors is 1.6950580D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0285772986
|
||||
DE(Corr)= -0.31957688E-01 E(CORR)= -8.0156411843 Delta=-3.44D-03
|
||||
NORM(A)= 0.10115366D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
Norm of the A-vectors is 9.6964835D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0307615831
|
||||
DE(Corr)= -0.30024967E-01 E(CORR)= -8.0137084632 Delta= 1.93D-03
|
||||
NORM(A)= 0.10140482D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
Norm of the A-vectors is 3.7304430D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0307355991
|
||||
DE(Corr)= -0.30747356E-01 E(CORR)= -8.0144308528 Delta=-7.22D-04
|
||||
NORM(A)= 0.10139933D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
Norm of the A-vectors is 7.6019242D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0307338098
|
||||
DE(Corr)= -0.30735410E-01 E(CORR)= -8.0144189064 Delta= 1.19D-05
|
||||
NORM(A)= 0.10139901D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
Norm of the A-vectors is 2.0739985D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0307353718
|
||||
DE(Corr)= -0.30734621E-01 E(CORR)= -8.0144181174 Delta= 7.89D-07
|
||||
NORM(A)= 0.10139938D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
Norm of the A-vectors is 5.9581196D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0307353918
|
||||
DE(Corr)= -0.30735369E-01 E(CORR)= -8.0144188655 Delta=-7.48D-07
|
||||
NORM(A)= 0.10139939D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||||
NAB= 1 NAA= 0 NBB= 0.
|
||||
Norm of the A-vectors is 2.4248700D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0307353810
|
||||
DE(Corr)= -0.30735390E-01 E(CORR)= -8.0144188869 Delta=-2.14D-08
|
||||
NORM(A)= 0.10139938D+01
|
||||
CI/CC converged in 11 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05
|
||||
Largest amplitude= 5.38D-02
|
||||
Time for triples= 0.00 seconds.
|
||||
T4(CCSD)= 0.00000000D+00
|
||||
T5(CCSD)= 0.00000000D+00
|
||||
CCSD(T)= -0.80144188869D+01
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 1.1
|
||||
(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 (SG) (SG)
|
||||
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
|
||||
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG)
|
||||
The electronic state is 1-SG.
|
||||
Alpha occ. eigenvalues -- -2.45201 -0.29939
|
||||
Alpha virt. eigenvalues -- 0.00132 0.04258 0.04258 0.10060 0.15225
|
||||
Alpha virt. eigenvalues -- 0.17808 0.17808 0.28449 0.36319 0.36319
|
||||
Alpha virt. eigenvalues -- 0.36640 0.36640 0.58117 0.92055 1.78276
|
||||
Alpha virt. eigenvalues -- 1.78276 1.95293
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
O O V V V
|
||||
Eigenvalues -- -2.45201 -0.29939 0.00132 0.04258 0.04258
|
||||
1 1 Li 1S 0.99822 -0.11327 -0.10951 0.00000 0.00000
|
||||
2 2S 0.00286 0.28977 -0.05392 0.00000 0.00000
|
||||
3 3S -0.00474 0.11161 0.81924 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.08337 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.08337
|
||||
6 4PZ 0.01373 -0.27394 0.20454 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.94381 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.94381
|
||||
9 5PZ -0.00275 -0.01017 0.49134 0.00000 0.00000
|
||||
10 6D 0 -0.00472 0.05551 0.03507 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.05310 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.05310
|
||||
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
|
||||
15 2 H 1S 0.00348 0.39258 -0.06855 0.00000 0.00000
|
||||
16 2S 0.01257 0.25063 -0.09326 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00747 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00747
|
||||
19 3PZ 0.00174 0.01277 -0.00069 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V V V
|
||||
Eigenvalues -- 0.10060 0.15225 0.17808 0.17808 0.28449
|
||||
1 1 Li 1S 0.02369 0.00040 0.00000 0.00000 0.02495
|
||||
2 2S -0.04104 -1.53619 0.00000 0.00000 0.97910
|
||||
3 3S -0.69381 1.61320 0.00000 0.00000 -0.43576
|
||||
4 4PX 0.00000 0.00000 0.00000 1.26904 0.00000
|
||||
5 4PY 0.00000 0.00000 1.26904 0.00000 0.00000
|
||||
6 4PZ -0.34100 -0.77157 0.00000 0.00000 -0.80971
|
||||
7 5PX 0.00000 0.00000 0.00000 -0.86749 0.00000
|
||||
8 5PY 0.00000 0.00000 -0.86749 0.00000 0.00000
|
||||
9 5PZ 1.11573 0.29175 0.00000 0.00000 0.26457
|
||||
10 6D 0 -0.04808 -0.01399 0.00000 0.00000 -0.61436
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.12077 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.12077 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
|
||||
15 2 H 1S 0.09609 0.01554 0.00000 0.00000 -0.09758
|
||||
16 2S 0.59008 -0.32315 0.00000 0.00000 -0.52940
|
||||
17 3PX 0.00000 0.00000 0.00000 0.01055 0.00000
|
||||
18 3PY 0.00000 0.00000 0.01055 0.00000 0.00000
|
||||
19 3PZ 0.00682 -0.00626 0.00000 0.00000 0.00893
|
||||
11 12 13 14 15
|
||||
V V V V V
|
||||
Eigenvalues -- 0.36319 0.36319 0.36640 0.36640 0.58117
|
||||
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.25910
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000 -2.17666
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000 -0.07112
|
||||
4 4PX 0.00000 -0.15573 0.00000 0.00000 0.00000
|
||||
5 4PY -0.15573 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 2.30700
|
||||
7 5PX 0.00000 0.05471 0.00000 0.00000 0.00000
|
||||
8 5PY 0.05471 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.03249
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.56956
|
||||
11 6D+1 0.00000 0.99244 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.99244 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.07873
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 3.66169
|
||||
17 3PX 0.00000 0.00250 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00250 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01559
|
||||
16 17 18 19
|
||||
V V V V
|
||||
Eigenvalues -- 0.92055 1.78276 1.78276 1.95293
|
||||
1 1 Li 1S 0.08174 0.00000 0.00000 -0.18732
|
||||
2 2S -0.12136 0.00000 0.00000 -1.38409
|
||||
3 3S 0.28491 0.00000 0.00000 0.10400
|
||||
4 4PX 0.00000 -0.19416 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 -0.19416 0.00000
|
||||
6 4PZ 0.30334 0.00000 0.00000 1.39880
|
||||
7 5PX 0.00000 0.05292 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.05292 0.00000
|
||||
9 5PZ -0.29163 0.00000 0.00000 -0.10988
|
||||
10 6D 0 -0.43869 0.00000 0.00000 -0.68031
|
||||
11 6D+1 0.00000 0.29846 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.29846 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 1.43733 0.00000 0.00000 -0.05844
|
||||
16 2S -1.10402 0.00000 0.00000 1.95586
|
||||
17 3PX 0.00000 1.05599 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 1.05599 0.00000
|
||||
19 3PZ 0.03948 0.00000 0.00000 1.15758
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Li 1S 1.00927
|
||||
2 2S -0.02996 0.08398
|
||||
3 3S -0.01738 0.03233 0.01248
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.04473 -0.07934 -0.03064 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 -0.00159 -0.00295 -0.00112 0.00000 0.00000
|
||||
10 6D 0 -0.01100 0.01607 0.00622 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
|
||||
15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000
|
||||
16 2S -0.01584 0.07266 0.02791 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.07523
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00275 0.00000 0.00000 0.00011
|
||||
10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310
|
||||
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
|
||||
15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178
|
||||
16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.09843
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502
|
||||
16 17 18 19
|
||||
16 2S 0.06297
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00322 0.00000 0.00000 0.00017
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Li 1S 1.00927
|
||||
2 2S -0.02996 0.08398
|
||||
3 3S -0.01738 0.03233 0.01248
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.04473 -0.07934 -0.03064 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 -0.00159 -0.00295 -0.00112 0.00000 0.00000
|
||||
10 6D 0 -0.01100 0.01607 0.00622 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
|
||||
15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000
|
||||
16 2S -0.01584 0.07266 0.02791 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.07523
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00275 0.00000 0.00000 0.00011
|
||||
10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310
|
||||
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
|
||||
15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178
|
||||
16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.09843
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502
|
||||
16 17 18 19
|
||||
16 2S 0.06297
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00322 0.00000 0.00000 0.00017
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Li 1S 2.01853
|
||||
2 2S -0.00781 0.16795
|
||||
3 3S -0.00549 0.05568 0.02496
|
||||
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
|
||||
15 2 H 1S -0.00299 0.06851 0.02000 0.00000 0.00000
|
||||
16 2S -0.00479 0.09032 0.03108 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00003 0.00074 0.00010 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.15046
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00344 0.00000 0.00000 0.00022
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00621
|
||||
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
|
||||
15 2 H 1S 0.09351 0.00000 0.00000 0.00153 0.02033
|
||||
16 2S 0.08643 0.00000 0.00000 0.00216 0.01025
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00073 0.00000 0.00000 -0.00001 -0.00001
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.30827
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.13483
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18 19
|
||||
16 2S 0.12594
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00033
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Li 1S 1.99747 0.99874 0.99874 0.00000
|
||||
2 2S 0.37539 0.18769 0.18769 0.00000
|
||||
3 3S 0.12633 0.06316 0.06316 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.33457 0.16729 0.16729 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00735 0.00368 0.00368 0.00000
|
||||
10 6D 0 0.03678 0.01839 0.01839 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
|
||||
15 2 H 1S 0.64398 0.32199 0.32199 0.00000
|
||||
16 2S 0.47622 0.23811 0.23811 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00191 0.00096 0.00096 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1 2
|
||||
1 Li 2.459978 0.417912
|
||||
2 H 0.417912 0.704198
|
||||
Atomic-Atomic Spin Densities.
|
||||
1 2
|
||||
1 Li 0.000000 0.000000
|
||||
2 H 0.000000 0.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Li 0.122110 0.000000
|
||||
2 H -0.122110 0.000000
|
||||
Sum of Mulliken charges = 0.00000 0.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Li 0.000000 0.000000
|
||||
Electronic spatial extent (au): <R**2>= 20.3401
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 5.9765 Tot= 5.9765
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -5.5236 YY= -5.5236 ZZ= -6.9207
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.4657 YY= 0.4657 ZZ= -0.9314
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 13.9786 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 4.3129 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 4.3129 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -13.3628 YYYY= -13.3628 ZZZZ= -32.6348 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -4.4543 XXZZ= -7.6237 YYZZ= -7.6237
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 9.832780444388D-01 E-N=-2.040675930228D+01 KE= 7.975630312462D+00
|
||||
Symmetry A1 KE= 7.975630312462D+00
|
||||
Symmetry A2 KE=-8.523332719593D-52
|
||||
Symmetry B1 KE= 0.000000000000D+00
|
||||
Symmetry B2 KE= 0.000000000000D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 O -2.452010 3.607080
|
||||
2 O -0.299387 0.380736
|
||||
3 V 0.001316 0.112983
|
||||
4 V 0.042578 0.065683
|
||||
5 V 0.042578 0.065683
|
||||
6 V 0.100603 0.144529
|
||||
7 V 0.152245 0.300029
|
||||
8 V 0.178083 0.327465
|
||||
9 V 0.178083 0.327465
|
||||
10 V 0.284494 0.420173
|
||||
11 V 0.363192 0.431606
|
||||
12 V 0.363192 0.431606
|
||||
13 V 0.366399 0.433650
|
||||
14 V 0.366399 0.433650
|
||||
15 V 0.581171 0.736418
|
||||
16 V 0.920547 1.512673
|
||||
17 V 1.782756 1.964067
|
||||
18 V 1.782756 1.964067
|
||||
19 V 1.952930 2.200691
|
||||
Total kinetic energy from orbitals= 7.975630312462D+00
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Li(7) 0.00000 0.00000 0.00000 0.00000
|
||||
2 H(1) 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
|
||||
2 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
2 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
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
2 H(1) 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 Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1Li1\LOOS\26-Mar-2019\0
|
||||
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ve
|
||||
rsion=ES64L-G09RevD.01\State=1-SG\HF=-7.9836835\MP2=-8.0061118\MP3=-8.
|
||||
0119456\PUHF=-7.9836835\PMP2-0=-8.0061118\MP4SDQ=-8.013617\CCSD=-8.014
|
||||
4189\CCSD(T)=-8.0144189\RMSD=8.824e-09\PG=C*V [C*(H1Li1)]\\@
|
||||
|
||||
|
||||
The chemist is a guest at the physicist's table and
|
||||
frequently dines well.
|
||||
-- Richard Bersohn
|
||||
Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds.
|
||||
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Tue Mar 26 00:00:36 2019.
|
||||
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
N
|
||||
N,1,NN
|
||||
|
||||
NN=1.0987918
|
||||
1223
Ref/Molecules/g09/N2.out
Normal file
1223
Ref/Molecules/g09/N2.out
Normal file
File diff suppressed because it is too large
Load Diff
2226
Ref/Molecules/g09/N2H4.out
Normal file
2226
Ref/Molecules/g09/N2H4.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
N
|
||||
H,1,RNH
|
||||
|
||||
RNH=1.0447328
|
||||
949
Ref/Molecules/g09/NH.out
Normal file
949
Ref/Molecules/g09/NH.out
Normal file
@ -0,0 +1,949 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=NH.inp
|
||||
Output=NH.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39990.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39991.
|
||||
|
||||
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
|
||||
26-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) 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=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Tue Mar 26 00:01:44 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 3
|
||||
N
|
||||
H 1 RNH
|
||||
Variables:
|
||||
RNH 1.04473
|
||||
|
||||
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2
|
||||
IAtWgt= 14 1
|
||||
AtmWgt= 14.0030740 1.0078250
|
||||
NucSpn= 2 1
|
||||
AtZEff= 0.0000000 0.0000000
|
||||
NQMom= 2.0440000 0.0000000
|
||||
NMagM= 0.4037610 2.7928460
|
||||
AtZNuc= 7.0000000 1.0000000
|
||||
Leave Link 101 at Tue Mar 26 00:01:44 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 7 0 0.000000 0.000000 0.000000
|
||||
2 1 0 0.000000 0.000000 1.044733
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry HN(3)
|
||||
Framework group C*V[C*(HN)]
|
||||
Deg. of freedom 1
|
||||
Full point group C*V NOp 4
|
||||
Largest Abelian subgroup C2V NOp 4
|
||||
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 0.130592
|
||||
2 1 0 0.000000 0.000000 -0.914141
|
||||
---------------------------------------------------------------------
|
||||
Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012
|
||||
Leave Link 202 at Tue Mar 26 00:01:44 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 27 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255
|
||||
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 0.246782359255
|
||||
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 0.246782359255
|
||||
0.2248000000D+00 0.1000000000D+01
|
||||
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.246782359255
|
||||
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 0.246782359255
|
||||
0.2185000000D+00 0.1000000000D+01
|
||||
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.246782359255
|
||||
0.8170000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.727476514787
|
||||
0.1301000000D+02 0.3349872639D-01
|
||||
0.1962000000D+01 0.2348008012D+00
|
||||
0.4446000000D+00 0.8136829579D+00
|
||||
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.727476514787
|
||||
0.1220000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.727476514787
|
||||
0.7270000000D+00 0.1000000000D+01
|
||||
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
|
||||
There are 10 symmetry adapted basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B2 symmetry.
|
||||
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
|
||||
5 alpha electrons 3 beta electrons
|
||||
nuclear repulsion energy 3.5456343097 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 2 NActive= 2 NUniq= 2 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 Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 19 RedAO= T EigKep= 9.67D-02 NBF= 10 1 4 4
|
||||
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
||||
Leave Link 302 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.22D-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= -54.8328927127313
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SG) (SG) (SG) (PI) (PI)
|
||||
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||||
(DLTA) (SG) (PI) (PI) (SG)
|
||||
The electronic state of the initial guess is 3-SG.
|
||||
Leave Link 401 at Tue Mar 26 00:01:44 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=868738.
|
||||
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
|
||||
LenX= 33522678 LenY= 33521796
|
||||
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -54.9526876666317
|
||||
DIIS: error= 3.19D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -54.9526876666317 IErMin= 1 ErrMin= 3.19D-02
|
||||
ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-02 BMatP= 1.75D-02
|
||||
IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.309 Goal= None Shift= 0.000
|
||||
GapD= 0.309 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=2.90D-03 MaxDP=3.62D-02 OVMax= 2.96D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -54.9556865630105 Delta-E= -0.002998896379 Rises=F Damp=T
|
||||
DIIS: error= 1.75D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -54.9556865630105 IErMin= 2 ErrMin= 1.75D-02
|
||||
ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-03 BMatP= 1.75D-02
|
||||
IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01
|
||||
Coeff-Com: -0.104D+01 0.204D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.856D+00 0.186D+01
|
||||
Gap= 0.308 Goal= None Shift= 0.000
|
||||
RMSDP=1.93D-03 MaxDP=2.07D-02 DE=-3.00D-03 OVMax= 1.04D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -54.9593394745026 Delta-E= -0.003652911492 Rises=F Damp=F
|
||||
DIIS: error= 1.62D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -54.9593394745026 IErMin= 3 ErrMin= 1.62D-03
|
||||
ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 4.93D-03
|
||||
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02
|
||||
Coeff-Com: -0.142D+00 0.227D+00 0.915D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.139D+00 0.223D+00 0.916D+00
|
||||
Gap= 0.307 Goal= None Shift= 0.000
|
||||
RMSDP=3.78D-04 MaxDP=4.29D-03 DE=-3.65D-03 OVMax= 4.70D-03
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -54.9594186332545 Delta-E= -0.000079158752 Rises=F Damp=F
|
||||
DIIS: error= 4.75D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -54.9594186332545 IErMin= 4 ErrMin= 4.75D-04
|
||||
ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 5.67D-05
|
||||
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03
|
||||
Coeff-Com: 0.121D+00-0.229D+00-0.238D+00 0.135D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.121D+00-0.228D+00-0.237D+00 0.134D+01
|
||||
Gap= 0.308 Goal= None Shift= 0.000
|
||||
RMSDP=2.23D-04 MaxDP=2.09D-03 DE=-7.92D-05 OVMax= 2.13D-03
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -54.9594290226650 Delta-E= -0.000010389410 Rises=F Damp=F
|
||||
DIIS: error= 1.27D-04 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -54.9594290226650 IErMin= 5 ErrMin= 1.27D-04
|
||||
ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 5.85D-06
|
||||
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
|
||||
Coeff-Com: 0.363D-01-0.671D-01-0.587D-01 0.353D+00 0.737D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.362D-01-0.670D-01-0.586D-01 0.352D+00 0.737D+00
|
||||
Gap= 0.308 Goal= None Shift= 0.000
|
||||
RMSDP=1.85D-05 MaxDP=1.19D-04 DE=-1.04D-05 OVMax= 1.47D-04
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -54.9594292005545 Delta-E= -0.000000177889 Rises=F Damp=F
|
||||
DIIS: error= 3.18D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -54.9594292005545 IErMin= 6 ErrMin= 3.18D-05
|
||||
ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.06D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01
|
||||
Coeff: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01
|
||||
Gap= 0.308 Goal= None Shift= 0.000
|
||||
RMSDP=1.23D-05 MaxDP=7.93D-05 DE=-1.78D-07 OVMax= 1.07D-04
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -54.9594292309158 Delta-E= -0.000000030361 Rises=F Damp=F
|
||||
DIIS: error= 2.39D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -54.9594292309158 IErMin= 7 ErrMin= 2.39D-06
|
||||
ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 3.23D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00
|
||||
Coeff-Com: 0.110D+01
|
||||
Coeff: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00
|
||||
Coeff: 0.110D+01
|
||||
Gap= 0.308 Goal= None Shift= 0.000
|
||||
RMSDP=1.45D-06 MaxDP=8.41D-06 DE=-3.04D-08 OVMax= 1.36D-05
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -54.9594292312252 Delta-E= -0.000000000309 Rises=F Damp=F
|
||||
DIIS: error= 3.03D-07 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -54.9594292312252 IErMin= 8 ErrMin= 3.03D-07
|
||||
ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.44D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01
|
||||
Coeff-Com: -0.110D+00 0.112D+01
|
||||
Coeff: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01
|
||||
Coeff: -0.110D+00 0.112D+01
|
||||
Gap= 0.308 Goal= None Shift= 0.000
|
||||
RMSDP=2.08D-07 MaxDP=1.21D-06 DE=-3.09D-10 OVMax= 1.66D-06
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
E= -54.9594292312306 Delta-E= -0.000000000005 Rises=F Damp=F
|
||||
DIIS: error= 2.46D-08 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -54.9594292312306 IErMin= 9 ErrMin= 2.46D-08
|
||||
ErrMax= 2.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 2.65D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02
|
||||
Coeff-Com: 0.200D-02-0.110D+00 0.111D+01
|
||||
Coeff: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02
|
||||
Coeff: 0.200D-02-0.110D+00 0.111D+01
|
||||
Gap= 0.308 Goal= None Shift= 0.000
|
||||
RMSDP=6.67D-09 MaxDP=5.42D-08 DE=-5.43D-12 OVMax= 4.50D-08
|
||||
|
||||
SCF Done: E(ROHF) = -54.9594292312 A.U. after 9 cycles
|
||||
NFock= 9 Conv=0.67D-08 -V/T= 2.0007
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 5.491840535845D+01 PE=-1.365127814383D+02 EE= 2.308931253892D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 2.0000, after 2.0000
|
||||
Leave Link 502 at Tue Mar 26 00:01:45 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= 4 NOp2=4 NOpUse= 4 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= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 8.79D-05
|
||||
Largest core mixing into a valence orbital is 2.29D-05
|
||||
Largest valence mixing into a core orbital is 1.46D-04
|
||||
Largest core mixing into a valence orbital is 6.24D-05
|
||||
Range of M.O.s used for correlation: 2 19
|
||||
NBasis= 19 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
||||
NROrb= 18 NOA= 4 NOB= 2 NVA= 14 NVB= 16
|
||||
Singles contribution to E2= -0.4232759118D-02
|
||||
Leave Link 801 at Tue Mar 26 00:01:45 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= 4 LenV= 33383996
|
||||
LASXX= 2427 LTotXX= 2427 LenRXX= 2427
|
||||
LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120
|
||||
NonZer= 16848 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 738443
|
||||
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= 33383996
|
||||
LASXX= 1396 LTotXX= 1396 LenRXX= 7560
|
||||
LTotAB= 1113 MaxLAS= 7560 LenRXY= 1113
|
||||
NonZer= 8424 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 729569
|
||||
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 = 0.6288961371D-02 E2= -0.2223970658D-01
|
||||
alpha-beta T2 = 0.2376491865D-01 E2= -0.8148592299D-01
|
||||
beta-beta T2 = 0.8210685255D-03 E2= -0.2832375807D-02
|
||||
ANorm= 0.1016386773D+01
|
||||
E2 = -0.1107907645D+00 EUMP2 = -0.55070219995729D+02
|
||||
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||
E(PUHF)= -0.54959429231D+02 E(PMP2)= -0.55070219996D+02
|
||||
Leave Link 804 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(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=840442.
|
||||
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= 190 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)= 0.18560462D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.1013039D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1091568089
|
||||
E3= -0.16893412D-01 EROMP3= -0.55087113408D+02
|
||||
E4(SDQ)= -0.22096342D-02 ROMP4(SDQ)= -0.55089323042D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.10912975 E(Corr)= -55.068558978
|
||||
NORM(A)= 0.10158313D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 1.0872629D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.1112514249
|
||||
DE(Corr)= -0.12575012 E(CORR)= -55.085179353 Delta=-1.66D-02
|
||||
NORM(A)= 0.10164737D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 9.8649627D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1176741501
|
||||
DE(Corr)= -0.12616198 E(CORR)= -55.085591210 Delta=-4.12D-04
|
||||
NORM(A)= 0.10186940D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 6.6102773D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1460098826
|
||||
DE(Corr)= -0.12758851 E(CORR)= -55.087017740 Delta=-1.43D-03
|
||||
NORM(A)= 0.10318770D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 8.0217215D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1305968960
|
||||
DE(Corr)= -0.13373438 E(CORR)= -55.093163611 Delta=-6.15D-03
|
||||
NORM(A)= 0.10241021D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 1.6311499D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.1304646100
|
||||
DE(Corr)= -0.13045298 E(CORR)= -55.089882213 Delta= 3.28D-03
|
||||
NORM(A)= 0.10240782D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 5.4034319D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.1304366952
|
||||
DE(Corr)= -0.13044023 E(CORR)= -55.089869465 Delta= 1.27D-05
|
||||
NORM(A)= 0.10240612D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 1.8625514D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.1304327766
|
||||
DE(Corr)= -0.13043202 E(CORR)= -55.089861247 Delta= 8.22D-06
|
||||
NORM(A)= 0.10240586D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 6.7552085D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1304307632
|
||||
DE(Corr)= -0.13043120 E(CORR)= -55.089860431 Delta= 8.17D-07
|
||||
NORM(A)= 0.10240575D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 1.2180874D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1304306262
|
||||
DE(Corr)= -0.13043064 E(CORR)= -55.089859874 Delta= 5.57D-07
|
||||
NORM(A)= 0.10240575D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||
NAB= 8 NAA= 6 NBB= 1.
|
||||
Norm of the A-vectors is 4.3631382D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.1304306456
|
||||
DE(Corr)= -0.13043066 E(CORR)= -55.089859892 Delta=-1.79D-08
|
||||
NORM(A)= 0.10240575D+01
|
||||
CI/CC converged in 11 iterations to DelEn=-1.79D-08 Conv= 1.00D-07 ErrA1= 4.36D-06 Conv= 1.00D-05
|
||||
Largest amplitude= 4.98D-02
|
||||
Time for triples= 1.33 seconds.
|
||||
T4(CCSD)= -0.15782345D-02
|
||||
T5(CCSD)= -0.10421781D-04
|
||||
CCSD(T)= -0.55091448548D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 3.4
|
||||
(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 (SG) (SG) (SG) (PI) (PI)
|
||||
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||||
(DLTA) (SG) (PI) (PI) (SG)
|
||||
The electronic state is 3-SG.
|
||||
Alpha occ. eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899
|
||||
Alpha virt. eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656
|
||||
Alpha virt. eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827
|
||||
Alpha virt. eigenvalues -- 2.17965 2.43244 2.43244 3.12584
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
O O O O O
|
||||
Eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899
|
||||
1 1 N 1S 0.99750 -0.20003 -0.08814 0.00000 0.00000
|
||||
2 2S 0.01457 0.43922 0.19166 0.00000 0.00000
|
||||
3 3S -0.00357 0.42432 0.39212 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.65767
|
||||
5 4PY 0.00000 0.00000 0.00000 0.65767 0.00000
|
||||
6 4PZ -0.00209 -0.11419 0.47858 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.47584
|
||||
8 5PY 0.00000 0.00000 0.00000 0.47584 0.00000
|
||||
9 5PZ 0.00055 -0.02268 0.29836 0.00000 0.00000
|
||||
10 6D 0 0.00070 0.00918 -0.02859 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02147
|
||||
12 6D-1 0.00000 0.00000 0.00000 -0.02147 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
|
||||
15 2 H 1S -0.00079 0.26667 -0.34739 0.00000 0.00000
|
||||
16 2S 0.00097 0.03131 -0.12118 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.02253
|
||||
18 3PY 0.00000 0.00000 0.00000 0.02253 0.00000
|
||||
19 3PZ -0.00115 0.04070 -0.02155 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V V V
|
||||
Eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656
|
||||
1 1 N 1S 0.07354 0.03817 0.00000 0.00000 0.04264
|
||||
2 2S -0.07318 -0.11161 0.00000 0.00000 -0.35960
|
||||
3 3S -1.00153 0.02954 0.00000 0.00000 -0.23462
|
||||
4 4PX 0.00000 0.00000 -0.96889 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 -0.96889 0.00000
|
||||
6 4PZ 0.24961 0.28115 0.00000 0.00000 -0.82738
|
||||
7 5PX 0.00000 0.00000 1.07656 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 1.07656 0.00000
|
||||
9 5PZ 0.61841 0.40164 0.00000 0.00000 1.39218
|
||||
10 6D 0 -0.02650 0.17361 0.00000 0.00000 -0.03825
|
||||
11 6D+1 0.00000 0.00000 0.00320 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00320 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
|
||||
15 2 H 1S 0.05184 1.27445 0.00000 0.00000 0.37144
|
||||
16 2S 1.63831 -0.77364 0.00000 0.00000 0.49346
|
||||
17 3PX 0.00000 0.00000 -0.02527 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 -0.02527 0.00000
|
||||
19 3PZ 0.03470 -0.22238 0.00000 0.00000 0.26736
|
||||
11 12 13 14 15
|
||||
V V V V V
|
||||
Eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827
|
||||
1 1 N 1S 0.02176 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S -1.66360 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 2.58042 0.00000 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 -0.06212 0.00000 0.00000
|
||||
5 4PY 0.00000 -0.06212 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.10053 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 -0.27597 0.00000 0.00000
|
||||
8 5PY 0.00000 -0.27597 0.00000 0.00000 0.00000
|
||||
9 5PZ -0.88367 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 -0.00614 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 -0.33827 0.00000 0.00000
|
||||
12 6D-1 0.00000 -0.33827 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
15 2 H 1S -0.39496 0.00000 0.00000 0.00000 0.00000
|
||||
16 2S -1.07091 0.00000 0.00000 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.86675 0.00000 0.00000
|
||||
18 3PY 0.00000 0.86675 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.29932 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18 19
|
||||
V V V V
|
||||
Eigenvalues -- 2.17965 2.43244 2.43244 3.12584
|
||||
1 1 N 1S 0.01495 0.00000 0.00000 0.05773
|
||||
2 2S -0.54871 0.00000 0.00000 -0.11058
|
||||
3 3S -0.01648 0.00000 0.00000 -1.54905
|
||||
4 4PX 0.00000 0.00000 -0.01232 0.00000
|
||||
5 4PY 0.00000 -0.01232 0.00000 0.00000
|
||||
6 4PZ 0.63244 0.00000 0.00000 0.68642
|
||||
7 5PX 0.00000 0.00000 -0.24322 0.00000
|
||||
8 5PY 0.00000 -0.24322 0.00000 0.00000
|
||||
9 5PZ -0.18717 0.00000 0.00000 1.05051
|
||||
10 6D 0 0.43677 0.00000 0.00000 -1.32854
|
||||
11 6D+1 0.00000 0.00000 1.03556 0.00000
|
||||
12 6D-1 0.00000 1.03556 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
|
||||
15 2 H 1S -0.04403 0.00000 0.00000 1.72234
|
||||
16 2S 0.25030 0.00000 0.00000 0.54438
|
||||
17 3PX 0.00000 0.00000 0.76776 0.00000
|
||||
18 3PY 0.00000 0.76776 0.00000 0.00000
|
||||
19 3PZ 0.98569 0.00000 0.00000 1.36815
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 N 1S 1.04280
|
||||
2 2S -0.09022 0.22986
|
||||
3 3S -0.12301 0.26147 0.33382
|
||||
4 4PX 0.00000 0.00000 0.00000 0.43253
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253
|
||||
6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31295 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31295
|
||||
9 5PZ -0.02121 0.04723 0.10737 0.00000 0.00000
|
||||
10 6D 0 0.00139 -0.00144 -0.00732 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 -0.01412 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01412
|
||||
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
|
||||
15 2 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000
|
||||
16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.01482 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01482
|
||||
19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.24208
|
||||
7 5PX 0.00000 0.22643
|
||||
8 5PY 0.00000 0.00000 0.22643
|
||||
9 5PZ 0.14538 0.00000 0.00000 0.08954
|
||||
10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090
|
||||
11 6D+1 0.00000 -0.01022 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 -0.01022 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
|
||||
15 2 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238
|
||||
16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375
|
||||
17 3PX 0.00000 0.01072 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.01072 0.00000 0.00000
|
||||
19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00046
|
||||
12 6D-1 0.00000 0.00046
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.05045
|
||||
17 3PX -0.00048 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 -0.00048 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834
|
||||
16 17 18 19
|
||||
16 2S 0.01567
|
||||
17 3PX 0.00000 0.00051
|
||||
18 3PY 0.00000 0.00000 0.00051
|
||||
19 3PZ 0.00388 0.00000 0.00000 0.00212
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 N 1S 1.04280
|
||||
2 2S -0.09022 0.22986
|
||||
3 3S -0.12301 0.26147 0.33382
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.02142 0.04154 0.13921 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 -0.02121 0.04723 0.10737 0.00000 0.00000
|
||||
10 6D 0 0.00139 -0.00144 -0.00732 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
|
||||
15 2 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000
|
||||
16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.24208
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.14538 0.00000 0.00000 0.08954
|
||||
10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090
|
||||
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
|
||||
15 2 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238
|
||||
16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.05045
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834
|
||||
16 17 18 19
|
||||
16 2S 0.01567
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00388 0.00000 0.00000 0.00212
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 N 1S 2.08559
|
||||
2 2S -0.03905 0.45972
|
||||
3 3S -0.04471 0.41586 0.66764
|
||||
4 4PX 0.00000 0.00000 0.00000 0.43253
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.16341 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16341
|
||||
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
|
||||
15 2 H 1S -0.00221 0.03027 -0.02167 0.00000 0.00000
|
||||
16 2S 0.00080 -0.00757 -0.04695 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00282 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00282
|
||||
19 3PZ -0.00138 0.01145 0.00563 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.48416
|
||||
7 5PX 0.00000 0.22643
|
||||
8 5PY 0.00000 0.00000 0.22643
|
||||
9 5PZ 0.15182 0.00000 0.00000 0.17907
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00180
|
||||
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
|
||||
15 2 H 1S 0.12348 0.00000 0.00000 0.13301 0.00764
|
||||
16 2S 0.01777 0.00000 0.00000 0.03375 0.00034
|
||||
17 3PX 0.00000 0.00363 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00363 0.00000 0.00000
|
||||
19 3PZ 0.01210 0.00000 0.00000 0.00154 0.00043
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00046
|
||||
12 6D-1 0.00000 0.00046
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.38359
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.06910
|
||||
17 3PX 0.00018 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00018 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18 19
|
||||
16 2S 0.03133
|
||||
17 3PX 0.00000 0.00051
|
||||
18 3PY 0.00000 0.00000 0.00051
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00424
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 N 1S 1.99904 0.99952 0.99952 0.00000
|
||||
2 2S 0.87068 0.43534 0.43534 0.00000
|
||||
3 3S 0.97580 0.48790 0.48790 0.00000
|
||||
4 4PX 0.59875 0.59875 0.00000 0.59875
|
||||
5 4PY 0.59875 0.59875 0.00000 0.59875
|
||||
6 4PZ 0.78932 0.39466 0.39466 0.00000
|
||||
7 5PX 0.39347 0.39347 0.00000 0.39347
|
||||
8 5PY 0.39347 0.39347 0.00000 0.39347
|
||||
9 5PZ 0.49919 0.24960 0.24960 0.00000
|
||||
10 6D 0 0.01021 0.00510 0.00510 0.00000
|
||||
11 6D+1 0.00064 0.00064 0.00000 0.00064
|
||||
12 6D-1 0.00064 0.00064 0.00000 0.00064
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.72319 0.36159 0.36159 0.00000
|
||||
16 2S 0.09856 0.04928 0.04928 0.00000
|
||||
17 3PX 0.00714 0.00714 0.00000 0.00714
|
||||
18 3PY 0.00714 0.00714 0.00000 0.00714
|
||||
19 3PZ 0.03401 0.01700 0.01700 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1 2
|
||||
1 N 6.818300 0.311664
|
||||
2 H 0.311664 0.558371
|
||||
Atomic-Atomic Spin Densities.
|
||||
1 2
|
||||
1 N 1.972462 0.013262
|
||||
2 H 0.013262 0.001015
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 N -0.129965 1.985723
|
||||
2 H 0.129965 0.014277
|
||||
Sum of Mulliken charges = 0.00000 2.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 N 0.000000 2.000000
|
||||
Electronic spatial extent (au): <R**2>= 16.6535
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= -1.6409 Tot= 1.6409
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -6.0679 YY= -6.0679 ZZ= -5.6764
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -0.1305 YY= -0.1305 ZZ= 0.2610
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1735 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= -0.3058 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= -0.3058 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -4.8226 YYYY= -4.8226 ZZZZ= -7.9448 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -1.6075 XXZZ= -2.3773 YYZZ= -2.3773
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 3.545634309682D+00 E-N=-1.365127814073D+02 KE= 5.491840535845D+01
|
||||
Symmetry A1 KE= 5.130872548119D+01
|
||||
Symmetry A2 KE= 2.810154492295D-51
|
||||
Symmetry B1 KE= 1.804839938631D+00
|
||||
Symmetry B2 KE= 1.804839938631D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 O -15.633719 22.146396
|
||||
2 O -1.150071 1.931122
|
||||
3 O -0.579062 1.576845
|
||||
4 O -0.528990 1.804840
|
||||
5 O -0.528990 1.804840
|
||||
6 V 0.190409 0.713724
|
||||
7 V 0.742539 1.852146
|
||||
8 V 0.900029 2.677568
|
||||
9 V 0.900029 2.677568
|
||||
10 V 0.956559 2.509906
|
||||
11 V 1.226417 2.724758
|
||||
12 V 1.428357 1.984100
|
||||
13 V 1.428357 1.984100
|
||||
14 V 1.968265 2.859500
|
||||
15 V 1.968265 2.859500
|
||||
16 V 2.179650 3.396850
|
||||
17 V 2.432441 3.177893
|
||||
18 V 2.432441 3.177893
|
||||
19 V 3.125843 4.600905
|
||||
Total kinetic energy from orbitals= 5.852808523571D+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
|
||||
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 1.120353 1.120353 -2.240706
|
||||
2 Atom -0.106700 -0.106700 0.213399
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
2 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 -2.2407 -86.419 -30.836 -28.826 0.0000 0.0000 1.0000
|
||||
1 N(14) Bbb 1.1204 43.210 15.418 14.413 0.0000 1.0000 0.0000
|
||||
Bcc 1.1204 43.210 15.418 14.413 1.0000 0.0000 0.0000
|
||||
|
||||
Baa -0.1067 -56.930 -20.314 -18.990 1.0000 0.0000 0.0000
|
||||
2 H(1) Bbb -0.1067 -56.930 -20.314 -18.990 0.0000 1.0000 0.0000
|
||||
Bcc 0.2134 113.860 40.628 37.980 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1N1(3)\LOOS\26-Mar-2019
|
||||
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447328\\Ve
|
||||
rsion=ES64L-G09RevD.01\State=3-SG\HF=-54.9594292\MP2=-55.07022\MP3=-55
|
||||
.0871134\PUHF=-54.9594292\PMP2-0=-55.07022\MP4SDQ=-55.089323\CCSD=-55.
|
||||
0898599\CCSD(T)=-55.0914485\RMSD=6.668e-09\PG=C*V [C*(H1N1)]\\@
|
||||
|
||||
|
||||
10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY
|
||||
MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR
|
||||
WISDOM, IN THE GRAVE, WHITHER THOU GOEST.
|
||||
11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO
|
||||
THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO
|
||||
THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET
|
||||
FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL.
|
||||
12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES
|
||||
THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE
|
||||
CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL
|
||||
TIME, WHEN IT FALLETH SUDDENLY UPON THEM.
|
||||
ECCLESIASTES 9
|
||||
Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Tue Mar 26 00:01:53 2019.
|
||||
1121
Ref/Molecules/g09/NH2.out
Normal file
1121
Ref/Molecules/g09/NH2.out
Normal file
File diff suppressed because it is too large
Load Diff
1283
Ref/Molecules/g09/NH3.out
Normal file
1283
Ref/Molecules/g09/NH3.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
N
|
||||
O,1,r
|
||||
|
||||
r=1.15122729
|
||||
1312
Ref/Molecules/g09/NO.out
Normal file
1312
Ref/Molecules/g09/NO.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Na
|
||||
Na,1,R
|
||||
|
||||
R=3.0149584
|
||||
1615
Ref/Molecules/g09/Na2.out
Normal file
1615
Ref/Molecules/g09/Na2.out
Normal file
File diff suppressed because it is too large
Load Diff
1608
Ref/Molecules/g09/NaCl.out
Normal file
1608
Ref/Molecules/g09/NaCl.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
O
|
||||
O,1,r
|
||||
|
||||
r=1.20639068
|
||||
1230
Ref/Molecules/g09/O2.out
Normal file
1230
Ref/Molecules/g09/O2.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
O
|
||||
H,1,ROH
|
||||
|
||||
ROH=0.97613331
|
||||
952
Ref/Molecules/g09/OH.out
Normal file
952
Ref/Molecules/g09/OH.out
Normal file
@ -0,0 +1,952 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=OH.inp
|
||||
Output=OH.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40004.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40005.
|
||||
|
||||
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
|
||||
26-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) 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=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Tue Mar 26 00:03:50 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
O
|
||||
H 1 ROH
|
||||
Variables:
|
||||
ROH 0.97613
|
||||
|
||||
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2
|
||||
IAtWgt= 16 1
|
||||
AtmWgt= 15.9949146 1.0078250
|
||||
NucSpn= 0 1
|
||||
AtZEff= 0.0000000 0.0000000
|
||||
NQMom= 0.0000000 0.0000000
|
||||
NMagM= 0.0000000 2.7928460
|
||||
AtZNuc= 8.0000000 1.0000000
|
||||
Leave Link 101 at Tue Mar 26 00:03:50 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 8 0 0.000000 0.000000 0.000000
|
||||
2 1 0 0.000000 0.000000 0.976133
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry HO(2)
|
||||
Framework group C*V[C*(HO)]
|
||||
Deg. of freedom 1
|
||||
Full point group C*V NOp 4
|
||||
Largest Abelian subgroup C2V NOp 4
|
||||
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 0.108459
|
||||
2 1 0 0.000000 0.000000 -0.867674
|
||||
---------------------------------------------------------------------
|
||||
Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579
|
||||
Leave Link 202 at Tue Mar 26 00:03:50 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 27 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676
|
||||
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 0.204958291676
|
||||
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 0.204958291676
|
||||
0.3023000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.204958291676
|
||||
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 0.204958291676
|
||||
0.2753000000D+00 0.1000000000D+01
|
||||
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.204958291676
|
||||
0.1185000000D+01 0.1000000000D+01
|
||||
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.639666333411
|
||||
0.1301000000D+02 0.3349872639D-01
|
||||
0.1962000000D+01 0.2348008012D+00
|
||||
0.4446000000D+00 0.8136829579D+00
|
||||
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.639666333411
|
||||
0.1220000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.639666333411
|
||||
0.7270000000D+00 0.1000000000D+01
|
||||
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
|
||||
There are 10 symmetry adapted basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B2 symmetry.
|
||||
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
|
||||
5 alpha electrons 4 beta electrons
|
||||
nuclear repulsion energy 4.3369257307 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 2 NActive= 2 NUniq= 2 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 Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 19 RedAO= T EigKep= 1.04D-01 NBF= 10 1 4 4
|
||||
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
||||
Leave Link 302 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.22D-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= -75.3343739230833
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SG) (SG) (SG) (PI) (PI)
|
||||
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
||||
(DLTA) (PI) (PI) (SG)
|
||||
Leave Link 401 at Tue Mar 26 00:03:51 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=868738.
|
||||
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
|
||||
LenX= 33522678 LenY= 33521796
|
||||
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -75.3725697095021
|
||||
DIIS: error= 3.50D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -75.3725697095021 IErMin= 1 ErrMin= 3.50D-02
|
||||
ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 3.39D-02
|
||||
IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.315 Goal= None Shift= 0.000
|
||||
GapD= 0.315 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=6.24D-03 MaxDP=6.31D-02 OVMax= 5.70D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -75.3813450578011 Delta-E= -0.008775348299 Rises=F Damp=T
|
||||
DIIS: error= 2.01D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -75.3813450578011 IErMin= 2 ErrMin= 2.01D-02
|
||||
ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.39D-02
|
||||
IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01
|
||||
Coeff-Com: -0.516D+00 0.152D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.412D+00 0.141D+01
|
||||
Gap= 0.341 Goal= None Shift= 0.000
|
||||
RMSDP=2.05D-03 MaxDP=2.10D-02 DE=-8.78D-03 OVMax= 3.14D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -75.3896715877360 Delta-E= -0.008326529935 Rises=F Damp=F
|
||||
DIIS: error= 2.08D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -75.3896715877360 IErMin= 3 ErrMin= 2.08D-03
|
||||
ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 7.01D-03
|
||||
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02
|
||||
Coeff-Com: -0.105D+00 0.149D+00 0.956D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.102D+00 0.146D+00 0.957D+00
|
||||
Gap= 0.339 Goal= None Shift= 0.000
|
||||
RMSDP=4.29D-04 MaxDP=4.79D-03 DE=-8.33D-03 OVMax= 5.12D-03
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -75.3898043036971 Delta-E= -0.000132715961 Rises=F Damp=F
|
||||
DIIS: error= 4.22D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -75.3898043036971 IErMin= 4 ErrMin= 4.22D-04
|
||||
ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 1.42D-04
|
||||
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03
|
||||
Coeff-Com: 0.325D-01-0.541D-01-0.229D+00 0.125D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.324D-01-0.538D-01-0.228D+00 0.125D+01
|
||||
Gap= 0.340 Goal= None Shift= 0.000
|
||||
RMSDP=1.30D-04 MaxDP=8.97D-04 DE=-1.33D-04 OVMax= 1.46D-03
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -75.3898111150727 Delta-E= -0.000006811376 Rises=F Damp=F
|
||||
DIIS: error= 9.21D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -75.3898111150727 IErMin= 5 ErrMin= 9.21D-05
|
||||
ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 3.88D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01
|
||||
Coeff: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01
|
||||
Gap= 0.340 Goal= None Shift= 0.000
|
||||
RMSDP=3.13D-05 MaxDP=1.97D-04 DE=-6.81D-06 OVMax= 3.68D-04
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -75.3898114664798 Delta-E= -0.000000351407 Rises=F Damp=F
|
||||
DIIS: error= 2.23D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -75.3898114664798 IErMin= 6 ErrMin= 2.23D-05
|
||||
ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.65D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01
|
||||
Coeff: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01
|
||||
Gap= 0.340 Goal= None Shift= 0.000
|
||||
RMSDP=9.90D-06 MaxDP=6.75D-05 DE=-3.51D-07 OVMax= 9.79D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -75.3898114895522 Delta-E= -0.000000023072 Rises=F Damp=F
|
||||
DIIS: error= 2.10D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -75.3898114895522 IErMin= 7 ErrMin= 2.10D-06
|
||||
ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.25D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01
|
||||
Coeff-Com: 0.108D+01
|
||||
Coeff: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01
|
||||
Coeff: 0.108D+01
|
||||
Gap= 0.340 Goal= None Shift= 0.000
|
||||
RMSDP=7.42D-07 MaxDP=5.86D-06 DE=-2.31D-08 OVMax= 7.38D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -75.3898114897128 Delta-E= -0.000000000161 Rises=F Damp=F
|
||||
DIIS: error= 3.54D-07 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -75.3898114897128 IErMin= 8 ErrMin= 3.54D-07
|
||||
ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.17D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02
|
||||
Coeff-Com: -0.172D+00 0.118D+01
|
||||
Coeff: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02
|
||||
Coeff: -0.172D+00 0.118D+01
|
||||
Gap= 0.340 Goal= None Shift= 0.000
|
||||
RMSDP=9.73D-08 MaxDP=7.91D-07 DE=-1.61D-10 OVMax= 8.35D-07
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
E= -75.3898114897148 Delta-E= -0.000000000002 Rises=F Damp=F
|
||||
DIIS: error= 2.82D-08 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -75.3898114897148 IErMin= 9 ErrMin= 2.82D-08
|
||||
ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-15 BMatP= 1.50D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02
|
||||
Coeff-Com: 0.125D-01-0.166D+00 0.115D+01
|
||||
Coeff: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02
|
||||
Coeff: 0.125D-01-0.166D+00 0.115D+01
|
||||
Gap= 0.340 Goal= None Shift= 0.000
|
||||
RMSDP=1.05D-08 MaxDP=7.45D-08 DE=-2.02D-12 OVMax= 9.28D-08
|
||||
|
||||
Cycle 10 Pass 1 IDiag 1:
|
||||
E= -75.3898114897148 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 5.70D-09 at cycle 10 NSaved= 10.
|
||||
NSaved=10 IEnMin=10 EnMin= -75.3898114897148 IErMin=10 ErrMin= 5.70D-09
|
||||
ErrMax= 5.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-16 BMatP= 8.92D-15
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05
|
||||
Coeff-Com: -0.144D-02 0.154D-01-0.169D+00 0.115D+01
|
||||
Coeff: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05
|
||||
Coeff: -0.144D-02 0.154D-01-0.169D+00 0.115D+01
|
||||
Gap= 0.340 Goal= None Shift= 0.000
|
||||
RMSDP=1.19D-09 MaxDP=1.51D-08 DE=-1.42D-14 OVMax= 1.19D-08
|
||||
|
||||
SCF Done: E(ROHF) = -75.3898114897 A.U. after 10 cycles
|
||||
NFock= 10 Conv=0.12D-08 -V/T= 2.0004
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 7.536179880550D+01 PE=-1.880515457648D+02 EE= 3.296300973892D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Tue Mar 26 00:03:51 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= 4 NOp2=4 NOpUse= 4 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= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 5.49D-05
|
||||
Largest core mixing into a valence orbital is 1.50D-05
|
||||
Largest valence mixing into a core orbital is 7.37D-05
|
||||
Largest core mixing into a valence orbital is 3.01D-05
|
||||
Range of M.O.s used for correlation: 2 19
|
||||
NBasis= 19 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
||||
NROrb= 18 NOA= 4 NOB= 3 NVA= 14 NVB= 15
|
||||
Singles contribution to E2= -0.2699170568D-02
|
||||
Leave Link 801 at Tue Mar 26 00:03:51 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= 33384142
|
||||
LASXX= 2427 LTotXX= 2427 LenRXX= 2427
|
||||
LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120
|
||||
NonZer= 16848 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 738443
|
||||
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= 3 LenV= 33384142
|
||||
LASXX= 1930 LTotXX= 1930 LenRXX= 11340
|
||||
LTotAB= 1533 MaxLAS= 11340 LenRXY= 1533
|
||||
NonZer= 12636 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 733769
|
||||
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 = 0.5762176369D-02 E2= -0.2468885669D-01
|
||||
alpha-beta T2 = 0.2717165384D-01 E2= -0.1140810223D+00
|
||||
beta-beta T2 = 0.2776353104D-02 E2= -0.1165065186D-01
|
||||
ANorm= 0.1018114303D+01
|
||||
E2 = -0.1531197015D+00 EUMP2 = -0.75542931191178D+02
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.75389811490D+02 E(PMP2)= -0.75542931191D+02
|
||||
Leave Link 804 at Tue Mar 26 00:03:52 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(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=840442.
|
||||
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= 190 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= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
MP4(R+Q)= 0.14126297D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.0587478D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1515456153
|
||||
E3= -0.12528380D-01 EROMP3= -0.75555459571D+02
|
||||
E4(SDQ)= -0.15287902D-02 ROMP4(SDQ)= -0.75556988361D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.15152849 E(Corr)= -75.541339984
|
||||
NORM(A)= 0.10176992D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 1.0397244D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.1529137069
|
||||
DE(Corr)= -0.16387100 E(CORR)= -75.553682485 Delta=-1.23D-02
|
||||
NORM(A)= 0.10180209D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 9.6072685D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1588688352
|
||||
DE(Corr)= -0.16416267 E(CORR)= -75.553974159 Delta=-2.92D-04
|
||||
NORM(A)= 0.10196770D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 5.8858423D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1744473331
|
||||
DE(Corr)= -0.16555096 E(CORR)= -75.555362448 Delta=-1.39D-03
|
||||
NORM(A)= 0.10255013D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 4.3431262D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1656621689
|
||||
DE(Corr)= -0.16930881 E(CORR)= -75.559120295 Delta=-3.76D-03
|
||||
NORM(A)= 0.10220351D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 1.3653515D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1677463396
|
||||
DE(Corr)= -0.16723154 E(CORR)= -75.557043027 Delta= 2.08D-03
|
||||
NORM(A)= 0.10228376D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 4.6428113D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.1677339128
|
||||
DE(Corr)= -0.16773913 E(CORR)= -75.557550623 Delta=-5.08D-04
|
||||
NORM(A)= 0.10228297D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 1.6415238D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.1677340128
|
||||
DE(Corr)= -0.16773338 E(CORR)= -75.557544868 Delta= 5.76D-06
|
||||
NORM(A)= 0.10228301D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 5.3654785D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1677338441
|
||||
DE(Corr)= -0.16773401 E(CORR)= -75.557545501 Delta=-6.33D-07
|
||||
NORM(A)= 0.10228300D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 1.2072369D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1677337849
|
||||
DE(Corr)= -0.16773375 E(CORR)= -75.557545243 Delta= 2.58D-07
|
||||
NORM(A)= 0.10228300D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||
NAB= 12 NAA= 6 NBB= 3.
|
||||
Norm of the A-vectors is 3.5511660D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.1677337530
|
||||
DE(Corr)= -0.16773380 E(CORR)= -75.557545287 Delta=-4.34D-08
|
||||
NORM(A)= 0.10228300D+01
|
||||
CI/CC converged in 11 iterations to DelEn=-4.34D-08 Conv= 1.00D-07 ErrA1= 3.55D-06 Conv= 1.00D-05
|
||||
Largest amplitude= 5.29D-02
|
||||
Time for triples= 1.52 seconds.
|
||||
T4(CCSD)= -0.18086788D-02
|
||||
T5(CCSD)= 0.38020154D-04
|
||||
CCSD(T)= -0.75559315945D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 4.0
|
||||
(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 (SG) (SG) (SG) (PI) (PI)
|
||||
Virtual (SG) (SG) (PI) (SG) (PI) (PI) (PI) (SG) (SG) (DLTA)
|
||||
(DLTA) (PI) (PI) (SG)
|
||||
Unable to determine electronic state: partially filled degenerate orbitals.
|
||||
Alpha occ. eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182
|
||||
Alpha virt. eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606
|
||||
Alpha virt. eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863
|
||||
Alpha virt. eigenvalues -- 2.87865 3.20529 3.26409 3.97112
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
O O O O O
|
||||
Eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182
|
||||
1 1 O 1S 0.99725 -0.21491 -0.06899 0.00000 0.00000
|
||||
2 2S 0.01459 0.46581 0.14728 0.00000 0.00000
|
||||
3 3S -0.00306 0.46097 0.32676 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.65057 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.67774
|
||||
6 4PZ -0.00150 -0.08301 0.52379 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.48728 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.45954
|
||||
9 5PZ 0.00050 -0.00257 0.29894 0.00000 0.00000
|
||||
10 6D 0 0.00026 0.00662 -0.02198 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 -0.01529 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01622
|
||||
13 6D+2 0.00028 0.00133 -0.00009 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.00025 0.21358 -0.37684 0.00000 0.00000
|
||||
16 2S 0.00074 0.01391 -0.07333 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.03251 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02663
|
||||
19 3PZ -0.00076 0.04410 -0.04021 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V V V
|
||||
Eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606
|
||||
1 1 O 1S 0.06906 0.03205 0.00000 0.04868 0.00000
|
||||
2 2S -0.06541 -0.12979 0.00000 -0.23851 0.00000
|
||||
3 3S -0.80695 0.12469 0.00000 -0.46089 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.95463
|
||||
5 4PY 0.00000 0.00000 -0.93568 0.00000 0.00000
|
||||
6 4PZ 0.23538 0.36979 0.00000 -0.71213 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 1.02021
|
||||
8 5PY 0.00000 0.00000 1.03780 0.00000 0.00000
|
||||
9 5PZ 0.44800 0.23772 0.00000 1.51850 0.00000
|
||||
10 6D 0 -0.01485 0.11336 0.00000 0.00104 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||||
12 6D-1 0.00000 0.00000 0.00005 0.00000 0.00000
|
||||
13 6D+2 0.00188 0.00213 0.00000 0.00275 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.07468 1.27643 0.00000 0.77800 0.00000
|
||||
16 2S 1.40899 -0.87554 0.00000 0.29372 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.05088
|
||||
18 3PY 0.00000 0.00000 0.04292 0.00000 0.00000
|
||||
19 3PZ 0.02769 -0.28922 0.00000 0.36106 0.00000
|
||||
11 12 13 14 15
|
||||
V V V V V
|
||||
Eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863
|
||||
1 1 O 1S 0.00000 0.00000 0.03595 0.03789 -0.00151
|
||||
2 2S 0.00000 0.00000 -1.66468 -0.46439 0.00475
|
||||
3 3S 0.00000 0.00000 2.46002 -0.53332 0.03208
|
||||
4 4PX 0.00000 0.02937 0.00000 0.00000 0.00000
|
||||
5 4PY 0.02392 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 -0.01247 0.75375 -0.01619
|
||||
7 5PX 0.00000 -0.45912 0.00000 0.00000 0.00000
|
||||
8 5PY -0.44843 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 -0.72151 0.11519 -0.02161
|
||||
10 6D 0 0.00000 0.00000 -0.05170 0.15648 0.01498
|
||||
11 6D+1 0.00000 -0.14865 0.00000 0.00000 0.00000
|
||||
12 6D-1 -0.15052 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 -0.00033 0.01527 0.99978
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 -0.57640 0.47641 -0.03452
|
||||
16 2S 0.00000 0.00000 -0.74840 0.30120 -0.01073
|
||||
17 3PX 0.00000 1.01604 0.00000 0.00000 0.00000
|
||||
18 3PY 1.01562 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 -0.34009 1.27234 -0.03521
|
||||
16 17 18 19
|
||||
V V V V
|
||||
Eigenvalues -- 2.87865 3.20529 3.26409 3.97112
|
||||
1 1 O 1S 0.00000 0.00000 0.00000 0.04328
|
||||
2 2S 0.00000 0.00000 0.00000 0.15928
|
||||
3 3S 0.00000 0.00000 0.00000 -1.50560
|
||||
4 4PX 0.00000 0.00000 0.01690 0.00000
|
||||
5 4PY 0.00000 0.01727 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.39469
|
||||
7 5PX 0.00000 0.00000 -0.20597 0.00000
|
||||
8 5PY 0.00000 -0.20541 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 1.00297
|
||||
10 6D 0 0.00000 0.00000 0.00000 -1.25213
|
||||
11 6D+1 0.00000 0.00000 1.04924 0.00000
|
||||
12 6D-1 0.00000 1.04896 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.01407
|
||||
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 1.54448
|
||||
16 2S 0.00000 0.00000 0.00000 0.30283
|
||||
17 3PX 0.00000 0.00000 0.52806 0.00000
|
||||
18 3PY 0.00000 0.52989 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 1.07807
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 O 1S 1.04545
|
||||
2 2S -0.09572 0.23888
|
||||
3 3S -0.12466 0.26281 0.31928
|
||||
4 4PX 0.00000 0.00000 0.00000 0.42324
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933
|
||||
6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31145
|
||||
9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000
|
||||
10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01099
|
||||
13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000
|
||||
16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01805
|
||||
19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.28125
|
||||
7 5PX 0.00000 0.23744
|
||||
8 5PY 0.00000 0.00000 0.21118
|
||||
9 5PZ 0.15680 0.00000 0.00000 0.08937
|
||||
10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053
|
||||
11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 -0.00746 0.00000 0.00000
|
||||
13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970
|
||||
16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170
|
||||
17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.01224 0.00000 0.00000
|
||||
19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00023
|
||||
12 6D-1 0.00000 0.00026
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762
|
||||
16 2S 0.00000 0.00000 0.00003 0.00000 0.03061
|
||||
17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 -0.00043 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457
|
||||
16 17 18 19
|
||||
16 2S 0.00557
|
||||
17 3PX 0.00000 0.00106
|
||||
18 3PY 0.00000 0.00000 0.00071
|
||||
19 3PZ 0.00356 0.00000 0.00000 0.00356
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 O 1S 1.04545
|
||||
2 2S -0.09572 0.23888
|
||||
3 3S -0.12466 0.26281 0.31928
|
||||
4 4PX 0.00000 0.00000 0.00000 0.42324
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000
|
||||
10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000
|
||||
16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.28125
|
||||
7 5PX 0.00000 0.23744
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.15680 0.00000 0.00000 0.08937
|
||||
10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053
|
||||
11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970
|
||||
16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170
|
||||
17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00023
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762
|
||||
16 2S 0.00000 0.00000 0.00003 0.00000 0.03061
|
||||
17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457
|
||||
16 17 18 19
|
||||
16 2S 0.00557
|
||||
17 3PX 0.00000 0.00106
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00356 0.00000 0.00000 0.00356
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 O 1S 2.09089
|
||||
2 2S -0.04311 0.47777
|
||||
3 3S -0.04583 0.41640 0.63855
|
||||
4 4PX 0.00000 0.00000 0.00000 0.84647
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.31782 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.15612
|
||||
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
|
||||
15 2 H 1S -0.00190 0.02520 -0.02395 0.00000 0.00000
|
||||
16 2S 0.00036 -0.00302 -0.02249 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00782 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00334
|
||||
19 3PZ -0.00146 0.01277 0.00559 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.56250
|
||||
7 5PX 0.00000 0.47489
|
||||
8 5PY 0.00000 0.00000 0.21118
|
||||
9 5PZ 0.15719 0.00000 0.00000 0.17875
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00105
|
||||
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
|
||||
15 2 H 1S 0.11770 0.00000 0.00000 0.14034 0.00439
|
||||
16 2S 0.00844 0.00000 0.00000 0.01735 0.00008
|
||||
17 3PX 0.00000 0.01209 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00467 0.00000 0.00000
|
||||
19 3PZ 0.01875 0.00000 0.00000 0.00332 0.00044
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00047
|
||||
12 6D-1 0.00000 0.00026
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37524
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.04192
|
||||
17 3PX 0.00030 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00013 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18 19
|
||||
16 2S 0.01114
|
||||
17 3PX 0.00000 0.00211
|
||||
18 3PY 0.00000 0.00000 0.00071
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00712
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 O 1S 1.99895 0.99947 0.99947 0.00000
|
||||
2 2S 0.88600 0.44300 0.44300 0.00000
|
||||
3 3S 0.96827 0.48413 0.48413 0.00000
|
||||
4 4PX 1.17211 0.58605 0.58605 0.00000
|
||||
5 4PY 0.61878 0.61878 0.00000 0.61878
|
||||
6 4PZ 0.86460 0.43230 0.43230 0.00000
|
||||
7 5PX 0.80479 0.40240 0.40240 0.00000
|
||||
8 5PY 0.37197 0.37197 0.00000 0.37197
|
||||
9 5PZ 0.49695 0.24847 0.24847 0.00000
|
||||
10 6D 0 0.00597 0.00298 0.00298 0.00000
|
||||
11 6D+1 0.00077 0.00039 0.00039 0.00000
|
||||
12 6D-1 0.00040 0.00040 0.00000 0.00040
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.67894 0.33947 0.33947 0.00000
|
||||
16 2S 0.05379 0.02689 0.02689 0.00000
|
||||
17 3PX 0.02233 0.01116 0.01116 0.00000
|
||||
18 3PY 0.00885 0.00885 0.00000 0.00885
|
||||
19 3PZ 0.04654 0.02327 0.02327 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1 2
|
||||
1 O 7.859291 0.330267
|
||||
2 H 0.330267 0.480176
|
||||
Atomic-Atomic Spin Densities.
|
||||
1 2
|
||||
1 O 0.983012 0.008140
|
||||
2 H 0.008140 0.000709
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 O -0.189558 0.991151
|
||||
2 H 0.189558 0.008849
|
||||
Sum of Mulliken charges = 0.00000 1.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 O 0.000000 1.000000
|
||||
Electronic spatial extent (au): <R**2>= 14.8317
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= -1.8105 Tot= 1.8105
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -6.3511 YY= -5.1953 ZZ= -4.3346
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -1.0574 YY= 0.0984 ZZ= 0.9590
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0306 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= -0.2634 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= -0.1613 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -4.4148 YYYY= -3.1613 ZZZZ= -4.5053 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -1.2627 XXZZ= -1.7749 YYZZ= -1.5451
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 4.336925730687D+00 E-N=-1.880515457394D+02 KE= 7.536179880550D+01
|
||||
Symmetry A1 KE= 6.813372468962D+01
|
||||
Symmetry A2 KE= 4.621591781176D-37
|
||||
Symmetry B1 KE= 4.733221253568D+00
|
||||
Symmetry B2 KE= 2.494852862319D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 O -20.624945 29.213162
|
||||
2 O -1.363625 2.775875
|
||||
3 O -0.664585 2.077825
|
||||
4 O -0.629747 2.366611
|
||||
5 O -0.541819 2.494853
|
||||
6 V 0.184338 0.789868
|
||||
7 V 0.783882 2.215136
|
||||
8 V 1.104200 3.459063
|
||||
9 V 1.151123 2.820798
|
||||
10 V 1.166060 3.588628
|
||||
11 V 1.511076 2.018399
|
||||
12 V 1.531372 2.016075
|
||||
13 V 1.641543 3.782153
|
||||
14 V 2.366387 4.264500
|
||||
15 V 2.878634 4.147923
|
||||
16 V 2.878649 4.147500
|
||||
17 V 3.205288 4.439506
|
||||
18 V 3.264086 4.440508
|
||||
19 V 3.971124 5.562593
|
||||
Total kinetic energy from orbitals= 7.785665166782D+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
|
||||
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom -1.847184 3.689331 -1.842147
|
||||
2 Atom -0.117396 -0.031824 0.149220
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
2 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 -1.8472 133.661 47.694 44.585 1.0000 0.0000 0.0000
|
||||
1 O(17) Bbb -1.8421 133.296 47.563 44.463 0.0000 0.0000 1.0000
|
||||
Bcc 3.6893 -266.957 -95.257 -89.047 0.0000 1.0000 0.0000
|
||||
|
||||
Baa -0.1174 -62.637 -22.350 -20.893 1.0000 0.0000 0.0000
|
||||
2 H(1) Bbb -0.0318 -16.980 -6.059 -5.664 0.0000 1.0000 0.0000
|
||||
Bcc 0.1492 79.617 28.409 26.557 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1O1(2)\LOOS\26-Mar-2019
|
||||
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\O\H,1,0.97613331\\V
|
||||
ersion=ES64L-G09RevD.01\HF=-75.3898115\MP2=-75.5429312\MP3=-75.5554596
|
||||
\PUHF=-75.3898115\PMP2-0=-75.5429312\MP4SDQ=-75.5569884\CCSD=-75.55754
|
||||
53\CCSD(T)=-75.5593159\RMSD=1.195e-09\PG=C*V [C*(H1O1)]\\@
|
||||
|
||||
|
||||
WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A
|
||||
WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING
|
||||
CONFUSION, INEFFICIENCY, AND DEMORALIZATION.
|
||||
-- PETRONIUS ARBITER, 210 B.C.
|
||||
Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Tue Mar 26 00:04:01 2019.
|
||||
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
P
|
||||
P,1,PP
|
||||
|
||||
PP=1.8953162
|
||||
1612
Ref/Molecules/g09/P2.out
Normal file
1612
Ref/Molecules/g09/P2.out
Normal file
File diff suppressed because it is too large
Load Diff
1270
Ref/Molecules/g09/PH2.out
Normal file
1270
Ref/Molecules/g09/PH2.out
Normal file
File diff suppressed because it is too large
Load Diff
1468
Ref/Molecules/g09/PH3.out
Normal file
1468
Ref/Molecules/g09/PH3.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
S
|
||||
S,1,R
|
||||
|
||||
R=1.91215538
|
||||
1605
Ref/Molecules/g09/S2.out
Normal file
1605
Ref/Molecules/g09/S2.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
O
|
||||
S,1,OS
|
||||
|
||||
OS=1.49681906
|
||||
1473
Ref/Molecules/g09/SO.out
Normal file
1473
Ref/Molecules/g09/SO.out
Normal file
File diff suppressed because it is too large
Load Diff
2153
Ref/Molecules/g09/SO2.out
Normal file
2153
Ref/Molecules/g09/SO2.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,3
|
||||
Si
|
||||
Si,1,R
|
||||
|
||||
R=2.27042797
|
||||
1624
Ref/Molecules/g09/Si2.out
Normal file
1624
Ref/Molecules/g09/Si2.out
Normal file
File diff suppressed because it is too large
Load Diff
3455
Ref/Molecules/g09/Si2H6.out
Normal file
3455
Ref/Molecules/g09/Si2H6.out
Normal file
File diff suppressed because it is too large
Load Diff
1263
Ref/Molecules/g09/SiH2_1A1.out
Normal file
1263
Ref/Molecules/g09/SiH2_1A1.out
Normal file
File diff suppressed because it is too large
Load Diff
1283
Ref/Molecules/g09/SiH2_3B1.out
Normal file
1283
Ref/Molecules/g09/SiH2_3B1.out
Normal file
File diff suppressed because it is too large
Load Diff
1480
Ref/Molecules/g09/SiH3.out
Normal file
1480
Ref/Molecules/g09/SiH3.out
Normal file
File diff suppressed because it is too large
Load Diff
1670
Ref/Molecules/g09/SiH4.out
Normal file
1670
Ref/Molecules/g09/SiH4.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,9 +0,0 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Si
|
||||
O,1,sio
|
||||
|
||||
sio=1.51282579
|
||||
1449
Ref/Molecules/g09/SiO.out
Normal file
1449
Ref/Molecules/g09/SiO.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,4 +1,4 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
993
Ref/Molecules/g09/VDZ/BeH.out
Normal file
993
Ref/Molecules/g09/VDZ/BeH.out
Normal file
@ -0,0 +1,993 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=BeH.inp
|
||||
Output=BeH.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783.
|
||||
|
||||
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
|
||||
25-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) 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=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Mon Mar 25 23:37:52 2019, MaxMem= 0 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
Be
|
||||
H 1 RBEH
|
||||
Variables:
|
||||
RBEH 1.34381
|
||||
|
||||
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2
|
||||
IAtWgt= 9 1
|
||||
AtmWgt= 9.0121825 1.0078250
|
||||
NucSpn= 3 1
|
||||
AtZEff= 0.0000000 0.0000000
|
||||
NQMom= 5.2880000 0.0000000
|
||||
NMagM= -1.1779000 2.7928460
|
||||
AtZNuc= 4.0000000 1.0000000
|
||||
Leave Link 101 at Mon Mar 25 23:37:53 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 4 0 0.000000 0.000000 0.000000
|
||||
2 1 0 0.000000 0.000000 1.343807
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry BeH(2)
|
||||
Framework group C*V[C*(HBe)]
|
||||
Deg. of freedom 1
|
||||
Full point group C*V NOp 4
|
||||
Largest Abelian subgroup C2V NOp 4
|
||||
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 0.268761
|
||||
2 1 0 0.000000 0.000000 -1.075046
|
||||
---------------------------------------------------------------------
|
||||
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
|
||||
Leave Link 202 at Mon Mar 25 23:37:53 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 27 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813
|
||||
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 0.507885565813
|
||||
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 0.507885565813
|
||||
0.5890000000D-01 0.1000000000D+01
|
||||
Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.507885565813
|
||||
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 0.507885565813
|
||||
0.6018000000D-01 0.1000000000D+01
|
||||
Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.507885565813
|
||||
0.2380000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.031542263251
|
||||
0.1301000000D+02 0.3349872639D-01
|
||||
0.1962000000D+01 0.2348008012D+00
|
||||
0.4446000000D+00 0.8136829579D+00
|
||||
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.031542263251
|
||||
0.1220000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.031542263251
|
||||
0.7270000000D+00 0.1000000000D+01
|
||||
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
|
||||
There are 10 symmetry adapted basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B2 symmetry.
|
||||
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
|
||||
3 alpha electrons 2 beta electrons
|
||||
nuclear repulsion energy 1.5751579762 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4
|
||||
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
||||
Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(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= -15.1059900525107
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SG) (SG) (SG)
|
||||
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
||||
(DLTA) (SG) (SG) (PI) (PI) (SG)
|
||||
The electronic state of the initial guess is 2-SG.
|
||||
Leave Link 401 at Mon Mar 25 23:37:55 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=868738.
|
||||
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
|
||||
LenX= 33522678 LenY= 33521796
|
||||
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -15.1364074205373
|
||||
DIIS: error= 2.67D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -15.1364074205373 IErMin= 1 ErrMin= 2.67D-02
|
||||
ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-03 BMatP= 9.52D-03
|
||||
IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.160 Goal= None Shift= 0.000
|
||||
GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=1.12D-02 MaxDP=1.65D-01 OVMax= 1.18D-01
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -15.1418281155593 Delta-E= -0.005420695022 Rises=F Damp=T
|
||||
DIIS: error= 1.12D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -15.1418281155593 IErMin= 2 ErrMin= 1.12D-02
|
||||
ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 9.52D-03
|
||||
IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
|
||||
Coeff-Com: -0.739D+00 0.174D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.656D+00 0.166D+01
|
||||
Gap= 0.131 Goal= None Shift= 0.000
|
||||
RMSDP=5.99D-03 MaxDP=6.08D-02 DE=-5.42D-03 OVMax= 7.35D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -15.1477052697496 Delta-E= -0.005877154190 Rises=F Damp=F
|
||||
DIIS: error= 8.97D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -15.1477052697496 IErMin= 3 ErrMin= 8.97D-03
|
||||
ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.14D-03
|
||||
IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02
|
||||
Coeff-Com: -0.492D+00 0.906D+00 0.586D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.448D+00 0.825D+00 0.623D+00
|
||||
Gap= 0.134 Goal= None Shift= 0.000
|
||||
RMSDP=5.53D-03 MaxDP=8.30D-02 DE=-5.88D-03 OVMax= 4.12D-02
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -15.1490862795854 Delta-E= -0.001381009836 Rises=F Damp=F
|
||||
DIIS: error= 4.44D-03 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -15.1490862795854 IErMin= 4 ErrMin= 4.44D-03
|
||||
ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.63D-04
|
||||
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
|
||||
Coeff-Com: -0.294D+00 0.545D+00 0.237D-01 0.725D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.281D+00 0.521D+00 0.227D-01 0.737D+00
|
||||
Gap= 0.134 Goal= None Shift= 0.000
|
||||
RMSDP=1.24D-03 MaxDP=1.86D-02 DE=-1.38D-03 OVMax= 1.12D-02
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -15.1492919488062 Delta-E= -0.000205669221 Rises=F Damp=F
|
||||
DIIS: error= 2.85D-03 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -15.1492919488062 IErMin= 5 ErrMin= 2.85D-03
|
||||
ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 1.20D-04
|
||||
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02
|
||||
Coeff-Com: -0.767D-03 0.653D-02-0.500D-01-0.162D+01 0.267D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.745D-03 0.634D-02-0.486D-01-0.158D+01 0.262D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=2.35D-03 MaxDP=3.39D-02 DE=-2.06D-04 OVMax= 2.09D-02
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -15.1494410346964 Delta-E= -0.000149085890 Rises=F Damp=F
|
||||
DIIS: error= 2.49D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -15.1494410346964 IErMin= 6 ErrMin= 2.49D-05
|
||||
ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 5.04D-05
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01
|
||||
Coeff: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=2.22D-05 MaxDP=2.71D-04 DE=-1.49D-04 OVMax= 1.45D-04
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -15.1494410519535 Delta-E= -0.000000017257 Rises=F Damp=F
|
||||
DIIS: error= 7.64D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -15.1494410519535 IErMin= 7 ErrMin= 7.64D-06
|
||||
ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 8.13D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01
|
||||
Coeff-Com: 0.107D+01
|
||||
Coeff: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01
|
||||
Coeff: 0.107D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=3.43D-06 MaxDP=4.85D-05 DE=-1.73D-08 OVMax= 3.39D-05
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -15.1494410528443 Delta-E= -0.000000000891 Rises=F Damp=F
|
||||
DIIS: error= 1.99D-06 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -15.1494410528443 IErMin= 8 ErrMin= 1.99D-06
|
||||
ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.27D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01
|
||||
Coeff-Com: -0.239D+00 0.123D+01
|
||||
Coeff: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01
|
||||
Coeff: -0.239D+00 0.123D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=1.64D-06 MaxDP=2.23D-05 DE=-8.91D-10 OVMax= 1.46D-05
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
E= -15.1494410529190 Delta-E= -0.000000000075 Rises=F Damp=F
|
||||
DIIS: error= 8.88D-08 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -15.1494410529190 IErMin= 9 ErrMin= 8.88D-08
|
||||
ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.32D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03
|
||||
Coeff-Com: 0.484D-01-0.367D+00 0.132D+01
|
||||
Coeff: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03
|
||||
Coeff: 0.484D-01-0.367D+00 0.132D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=1.74D-07 MaxDP=2.63D-06 DE=-7.47D-11 OVMax= 1.39D-06
|
||||
|
||||
Cycle 10 Pass 1 IDiag 1:
|
||||
E= -15.1494410529194 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 7.30D-08 at cycle 10 NSaved= 10.
|
||||
NSaved=10 IEnMin=10 EnMin= -15.1494410529194 IErMin=10 ErrMin= 7.30D-08
|
||||
ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 1.03D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03
|
||||
Coeff-Com: -0.392D-03 0.159D-01-0.135D+00 0.112D+01
|
||||
Coeff: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03
|
||||
Coeff: -0.392D-03 0.159D-01-0.135D+00 0.112D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=4.93D-08 MaxDP=6.67D-07 DE=-3.27D-13 OVMax= 4.40D-07
|
||||
|
||||
Cycle 11 Pass 1 IDiag 1:
|
||||
E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 1.30D-08 at cycle 11 NSaved= 11.
|
||||
NSaved=11 IEnMin=11 EnMin= -15.1494410529195 IErMin=11 ErrMin= 1.30D-08
|
||||
ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-15 BMatP= 3.25D-14
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04
|
||||
Coeff-Com: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01
|
||||
Coeff: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04
|
||||
Coeff: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=1.04D-08 MaxDP=1.42D-07 DE=-1.17D-13 OVMax= 9.28D-08
|
||||
|
||||
Cycle 12 Pass 1 IDiag 1:
|
||||
E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 2.40D-10 at cycle 12 NSaved= 12.
|
||||
NSaved=12 IEnMin=11 EnMin= -15.1494410529195 IErMin=12 ErrMin= 2.40D-10
|
||||
ErrMax= 2.40D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-19 BMatP= 1.02D-15
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05
|
||||
Coeff-Com: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01
|
||||
Coeff: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05
|
||||
Coeff: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=1.27D-10 MaxDP=1.87D-09 DE= 1.07D-14 OVMax= 8.08D-10
|
||||
|
||||
SCF Done: E(ROHF) = -15.1494410529 A.U. after 12 cycles
|
||||
NFock= 12 Conv=0.13D-09 -V/T= 2.0004
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Mon Mar 25 23:37:56 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= 4 NOp2=4 NOpUse= 4 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= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 2.62D-04
|
||||
Largest core mixing into a valence orbital is 8.84D-05
|
||||
Largest valence mixing into a core orbital is 2.87D-04
|
||||
Largest core mixing into a valence orbital is 7.81D-05
|
||||
Range of M.O.s used for correlation: 2 19
|
||||
NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0
|
||||
NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
|
||||
Singles contribution to E2= -0.1402127199D-03
|
||||
Leave Link 801 at Mon Mar 25 23:37:57 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= 33383804
|
||||
LASXX= 1396 LTotXX= 1396 LenRXX= 1396
|
||||
LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560
|
||||
NonZer= 8424 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 729852
|
||||
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= 33383804
|
||||
LASXX= 729 LTotXX= 729 LenRXX= 3780
|
||||
LTotAB= 720 MaxLAS= 3780 LenRXY= 720
|
||||
NonZer= 4212 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 725396
|
||||
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 = 0.7708596037D-03 E2= -0.1191880949D-02
|
||||
alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01
|
||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
ANorm= 0.1006721678D+01
|
||||
E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02
|
||||
Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(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=840442.
|
||||
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= 190 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)= 0.77803956D-02
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0273110292
|
||||
E3= -0.74101610D-02 EROMP3= -0.15184523746D+02
|
||||
E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144
|
||||
NORM(A)= 0.10065115D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0279024170
|
||||
DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03
|
||||
NORM(A)= 0.10068282D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0294520485
|
||||
DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04
|
||||
NORM(A)= 0.10077943D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05.
|
||||
RLE energy= 0.0069383008
|
||||
DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04
|
||||
NORM(A)= 0.10191858D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0341299735
|
||||
DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02
|
||||
NORM(A)= 0.10122214D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0385590819
|
||||
DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02
|
||||
NORM(A)= 0.10167070D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0383885203
|
||||
DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03
|
||||
NORM(A)= 0.10163320D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0384020899
|
||||
DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05
|
||||
NORM(A)= 0.10163602D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0383837773
|
||||
DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06
|
||||
NORM(A)= 0.10163202D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0383884057
|
||||
DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06
|
||||
NORM(A)= 0.10163292D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0383884389
|
||||
DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06
|
||||
NORM(A)= 0.10163293D+01
|
||||
Iteration Nr. 12
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0383884341
|
||||
DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08
|
||||
NORM(A)= 0.10163293D+01
|
||||
CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05
|
||||
Largest amplitude= 4.03D-02
|
||||
Time for triples= 0.39 seconds.
|
||||
T4(CCSD)= -0.40353201D-03
|
||||
T5(CCSD)= -0.47927977D-05
|
||||
CCSD(T)= -0.15188237812D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8
|
||||
(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 (SG) (SG) (SG)
|
||||
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
||||
(DLTA) (SG) (SG) (PI) (PI) (SG)
|
||||
The electronic state is 2-SG.
|
||||
Alpha occ. eigenvalues -- -4.71811 -0.48235 -0.30971
|
||||
Alpha virt. eigenvalues -- 0.04970 0.04970 0.17167 0.28029 0.34408
|
||||
Alpha virt. eigenvalues -- 0.34408 0.37210 0.61103 0.61103 0.63742
|
||||
Alpha virt. eigenvalues -- 0.63742 0.67880 1.17795 1.81252 1.81252
|
||||
Alpha virt. eigenvalues -- 2.27779
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
O O O V V
|
||||
Eigenvalues -- -4.71811 -0.48235 -0.30971 0.04970 0.04970
|
||||
1 1 Be 1S 0.99835 -0.12741 -0.12669 0.00000 0.00000
|
||||
2 2S 0.01271 0.27579 0.37305 0.00000 0.00000
|
||||
3 3S -0.00449 0.14738 0.45150 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.28033
|
||||
5 4PY 0.00000 0.00000 0.00000 0.28033 0.00000
|
||||
6 4PZ 0.00129 -0.24344 0.43422 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.80647
|
||||
8 5PY 0.00000 0.00000 0.00000 0.80647 0.00000
|
||||
9 5PZ -0.00061 -0.04459 0.25845 0.00000 0.00000
|
||||
10 6D 0 0.00009 0.03682 0.01943 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00703
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00703 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
|
||||
15 2 H 1S 0.00179 0.39957 -0.12322 0.00000 0.00000
|
||||
16 2S 0.00033 0.22614 -0.07425 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01068
|
||||
18 3PY 0.00000 0.00000 0.00000 0.01068 0.00000
|
||||
19 3PZ 0.00130 0.02257 -0.00413 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V V V
|
||||
Eigenvalues -- 0.17167 0.28029 0.34408 0.34408 0.37210
|
||||
1 1 Be 1S 0.01055 -0.00858 0.00000 0.00000 0.00470
|
||||
2 2S 0.20115 1.45391 0.00000 0.00000 -0.82327
|
||||
3 3S -1.68559 -1.43636 0.00000 0.00000 -0.43144
|
||||
4 4PX 0.00000 0.00000 0.00000 1.20249 0.00000
|
||||
5 4PY 0.00000 0.00000 1.20249 0.00000 0.00000
|
||||
6 4PZ -0.07991 0.50346 0.00000 0.00000 1.00124
|
||||
7 5PX 0.00000 0.00000 0.00000 -0.94176 0.00000
|
||||
8 5PY 0.00000 0.00000 -0.94176 0.00000 0.00000
|
||||
9 5PZ 1.64000 -0.56771 0.00000 0.00000 0.11903
|
||||
10 6D 0 -0.05726 -0.00278 0.00000 0.00000 0.15564
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00980 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00980 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
|
||||
15 2 H 1S 0.14142 -0.02173 0.00000 0.00000 -0.04230
|
||||
16 2S 1.73297 0.00907 0.00000 0.00000 1.60740
|
||||
17 3PX 0.00000 0.00000 0.00000 0.02266 0.00000
|
||||
18 3PY 0.00000 0.00000 0.02266 0.00000 0.00000
|
||||
19 3PZ 0.03267 -0.00270 0.00000 0.00000 -0.02119
|
||||
11 12 13 14 15
|
||||
V V V V V
|
||||
Eigenvalues -- 0.61103 0.61103 0.63742 0.63742 0.67880
|
||||
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.05990
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000 -0.28659
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000 -1.45334
|
||||
4 4PX 0.00548 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00548 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.24734
|
||||
7 5PX -0.00081 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 -0.00081 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 1.17556
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.01333
|
||||
11 6D+1 0.98612 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.98612 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51454
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 2.80762
|
||||
17 3PX -0.03317 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 -0.03317 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.09149
|
||||
16 17 18 19
|
||||
V V V V
|
||||
Eigenvalues -- 1.17795 1.81252 1.81252 2.27779
|
||||
1 1 Be 1S 0.05283 0.00000 0.00000 -0.05978
|
||||
2 2S -0.32692 0.00000 0.00000 -1.11976
|
||||
3 3S 0.22966 0.00000 0.00000 -0.48287
|
||||
4 4PX 0.00000 -0.23622 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 -0.23622 0.00000
|
||||
6 4PZ 0.64541 0.00000 0.00000 1.27279
|
||||
7 5PX 0.00000 -0.02665 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 -0.02665 0.00000
|
||||
9 5PZ -0.17474 0.00000 0.00000 0.33342
|
||||
10 6D 0 -0.92689 0.00000 0.00000 -0.80553
|
||||
11 6D+1 0.00000 0.48451 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.48451 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 1.57044 0.00000 0.00000 0.76036
|
||||
16 2S -0.75707 0.00000 0.00000 1.45066
|
||||
17 3PX 0.00000 1.12259 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 1.12259 0.00000
|
||||
19 3PZ -0.14315 0.00000 0.00000 1.38554
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 1.02899
|
||||
2 2S -0.06971 0.21539
|
||||
3 3S -0.08046 0.20902 0.22559
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.02271 0.09486 0.16017 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 -0.02767 0.08411 0.11012 0.00000 0.00000
|
||||
10 6D 0 -0.00706 0.01741 0.01420 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
|
||||
15 2 H 1S -0.03351 0.06425 0.00325 0.00000 0.00000
|
||||
16 2S -0.01908 0.03467 -0.00020 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00105 0.00470 0.00146 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.24782
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.12308 0.00000 0.00000 0.06879
|
||||
10 6D 0 -0.00052 0.00000 0.00000 0.00338 0.00173
|
||||
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
|
||||
15 2 H 1S -0.15078 0.00000 0.00000 -0.04967 0.01232
|
||||
16 2S -0.08730 0.00000 0.00000 -0.02928 0.00688
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00729 0.00000 0.00000 -0.00207 0.00075
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17484
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.09951
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00953
|
||||
16 17 18 19
|
||||
16 2S 0.05665
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00541 0.00000 0.00000 0.00053
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 1.01294
|
||||
2 2S -0.02245 0.07622
|
||||
3 3S -0.02326 0.04059 0.02174
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.03230 -0.06712 -0.03588 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 0.00507 -0.01231 -0.00657 0.00000 0.00000
|
||||
10 6D 0 -0.00460 0.01016 0.00543 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
|
||||
15 2 H 1S -0.04913 0.11022 0.05888 0.00000 0.00000
|
||||
16 2S -0.02849 0.06237 0.03333 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00158 0.00624 0.00332 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.05927
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.01086 0.00000 0.00000 0.00199
|
||||
10 6D 0 -0.00896 0.00000 0.00000 -0.00164 0.00136
|
||||
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
|
||||
15 2 H 1S -0.09727 0.00000 0.00000 -0.01782 0.01471
|
||||
16 2S -0.05505 0.00000 0.00000 -0.01009 0.00833
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00549 0.00000 0.00000 -0.00101 0.00083
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15966
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.09036
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00902
|
||||
16 17 18 19
|
||||
16 2S 0.05114
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00511 0.00000 0.00000 0.00051
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 2.04193
|
||||
2 2S -0.01535 0.29161
|
||||
3 3S -0.01723 0.20408 0.24733
|
||||
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
|
||||
15 2 H 1S -0.00386 0.06218 0.02067 0.00000 0.00000
|
||||
16 2S -0.00621 0.06019 0.02327 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00019 0.00260 0.00042 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.30708
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.07915 0.00000 0.00000 0.07078
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00309
|
||||
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
|
||||
15 2 H 1S 0.12322 0.00000 0.00000 0.02504 0.01365
|
||||
16 2S 0.06580 0.00000 0.00000 0.02310 0.00339
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00351 0.00000 0.00000 -0.00013 0.00012
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.33450
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.13004
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18 19
|
||||
16 2S 0.10780
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00104
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Be 1S 1.99908 0.99988 0.99921 0.00067
|
||||
2 2S 0.60530 0.42019 0.18511 0.23507
|
||||
3 3S 0.47853 0.38418 0.09434 0.28984
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.57875 0.43780 0.14096 0.29684
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.19794 0.17705 0.02089 0.15615
|
||||
10 6D 0 0.02024 0.00954 0.01070 -0.00116
|
||||
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
|
||||
15 2 H 1S 0.70542 0.36495 0.34047 0.02448
|
||||
16 2S 0.40736 0.20275 0.20462 -0.00187
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00737 0.00367 0.00370 -0.00003
|
||||
Condensed to atoms (all electrons):
|
||||
1 2
|
||||
1 Be 3.463109 0.416740
|
||||
2 H 0.416740 0.703411
|
||||
Atomic-Atomic Spin Densities.
|
||||
1 2
|
||||
1 Be 0.988089 -0.010668
|
||||
2 H -0.010668 0.033246
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Be 0.120151 0.977421
|
||||
2 H -0.120151 0.022579
|
||||
Sum of Mulliken charges = 0.00000 1.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Be 0.000000 1.000000
|
||||
Electronic spatial extent (au): <R**2>= 23.3234
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.2347 Tot= 0.2347
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -6.6385 YY= -6.6385 ZZ= -11.1548
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 1.5054 YY= 1.5054 ZZ= -3.0109
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= -6.1390 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= -1.1296 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= -1.1296 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -12.6579 YYYY= -12.6579 ZZZZ= -42.1336 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -4.2193 XXZZ= -9.0457 YYZZ= -9.0457
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 1.575157976226D+00 E-N=-3.791940321685D+01 KE= 1.514339738119D+01
|
||||
Symmetry A1 KE= 1.514339738119D+01
|
||||
Symmetry A2 KE=-4.093125882290D-52
|
||||
Symmetry B1 KE= 0.000000000000D+00
|
||||
Symmetry B2 KE= 0.000000000000D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 O -4.718115 6.779389
|
||||
2 O -0.482347 0.554985
|
||||
3 O -0.309713 0.474650
|
||||
4 V 0.049696 0.216941
|
||||
5 V 0.049696 0.216941
|
||||
6 V 0.171665 0.253510
|
||||
7 V 0.280290 0.625791
|
||||
8 V 0.344081 0.837297
|
||||
9 V 0.344081 0.837297
|
||||
10 V 0.372100 0.781803
|
||||
11 V 0.611028 0.834307
|
||||
12 V 0.611028 0.834307
|
||||
13 V 0.637419 0.833000
|
||||
14 V 0.637419 0.833000
|
||||
15 V 0.678798 0.986140
|
||||
16 V 1.177950 1.915966
|
||||
17 V 1.812520 2.108707
|
||||
18 V 1.812520 2.108707
|
||||
19 V 2.277787 2.794780
|
||||
Total kinetic energy from orbitals= 1.561804699664D+01
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Be(9) 0.26338 -165.50896 -59.05771 -55.20785
|
||||
2 H(1) 0.01378 61.59549 21.97880 20.54604
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom -0.056993 -0.056993 0.113986
|
||||
2 Atom -0.011221 -0.011221 0.022443
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
2 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 -0.0570 4.275 1.525 1.426 1.0000 0.0000 0.0000
|
||||
1 Be(9) Bbb -0.0570 4.275 1.525 1.426 0.0000 1.0000 0.0000
|
||||
Bcc 0.1140 -8.550 -3.051 -2.852 0.0000 0.0000 1.0000
|
||||
|
||||
Baa -0.0112 -5.987 -2.136 -1.997 1.0000 0.0000 0.0000
|
||||
2 H(1) Bbb -0.0112 -5.987 -2.136 -1.997 0.0000 1.0000 0.0000
|
||||
Bcc 0.0224 11.974 4.273 3.994 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201
|
||||
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\
|
||||
\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP
|
||||
3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C
|
||||
CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\
|
||||
\@
|
||||
|
||||
|
||||
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS.
|
||||
-- HERODOTUS
|
||||
IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED;
|
||||
TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR.
|
||||
-- HORACE
|
||||
THE BIGGER THEY COME, THE HARDER THEY FALL.
|
||||
-- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899
|
||||
Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds.
|
||||
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019.
|
||||
5
Ref/Molecules/g09/VDZ/BeH.xyz
Normal file
5
Ref/Molecules/g09/VDZ/BeH.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,2
|
||||
Be
|
||||
H,1,RBEH
|
||||
|
||||
RBEH=1.34380733
|
||||
@ -1,4 +1,4 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
1669
Ref/Molecules/g09/VDZ/C2H2.out
Normal file
1669
Ref/Molecules/g09/VDZ/C2H2.out
Normal file
File diff suppressed because it is too large
Load Diff
10
Ref/Molecules/g09/VDZ/C2H2.xyz
Normal file
10
Ref/Molecules/g09/VDZ/C2H2.xyz
Normal file
@ -0,0 +1,10 @@
|
||||
0,1
|
||||
C
|
||||
C,1,CC
|
||||
X,2,1.,1,90.
|
||||
H,2,CH,3,90.,1,180.,0
|
||||
X,1,1.,2,90.,3,180.,0
|
||||
H,1,CH,5,90.,2,180.,0
|
||||
|
||||
CC=1.1989086
|
||||
CH=1.06216907
|
||||
@ -1,4 +1,4 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
2209
Ref/Molecules/g09/VDZ/C2H4.out
Normal file
2209
Ref/Molecules/g09/VDZ/C2H4.out
Normal file
File diff suppressed because it is too large
Load Diff
11
Ref/Molecules/g09/VDZ/C2H4.xyz
Normal file
11
Ref/Molecules/g09/VDZ/C2H4.xyz
Normal file
@ -0,0 +1,11 @@
|
||||
0,1
|
||||
C
|
||||
C,1,RCC
|
||||
H,1,RCH,2,HCC
|
||||
H,1,RCH,2,HCC,3,180.,0
|
||||
H,2,RCH,1,HCC,3,0.,0
|
||||
H,2,RCH,1,HCC,3,180.,0
|
||||
|
||||
RCC=1.32718886
|
||||
RCH=1.08577456
|
||||
HCC=121.95017938
|
||||
@ -1,4 +1,4 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
2824
Ref/Molecules/g09/VDZ/C2H6.out
Normal file
2824
Ref/Molecules/g09/VDZ/C2H6.out
Normal file
File diff suppressed because it is too large
Load Diff
13
Ref/Molecules/g09/VDZ/C2H6.xyz
Normal file
13
Ref/Molecules/g09/VDZ/C2H6.xyz
Normal file
@ -0,0 +1,13 @@
|
||||
0,1
|
||||
C
|
||||
C,1,AA
|
||||
H,1,AH,2,HAA
|
||||
H,1,AH,2,HAA,3,120.,0
|
||||
H,1,AH,2,HAA,3,-120.,0
|
||||
H,2,AH,1,HAA,3,180.,0
|
||||
H,2,AH,1,HAA,6,120.,0
|
||||
H,2,AH,1,HAA,6,-120.,0
|
||||
|
||||
AA=1.53003633
|
||||
AH=1.09484731
|
||||
HAA=111.3741399
|
||||
9
Ref/Molecules/g09/VDZ/CH.inp
Normal file
9
Ref/Molecules/g09/VDZ/CH.inp
Normal file
@ -0,0 +1,9 @@
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
C
|
||||
H,1,RCH
|
||||
|
||||
RCH=1.13062603
|
||||
939
Ref/Molecules/g09/VDZ/CH.out
Normal file
939
Ref/Molecules/g09/VDZ/CH.out
Normal file
@ -0,0 +1,939 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=CH.inp
|
||||
Output=CH.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39841.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39842.
|
||||
|
||||
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
|
||||
25-Mar-2019
|
||||
******************************************
|
||||
-------------------------------------
|
||||
#p ROCCSD(T) 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=1/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Mon Mar 25 23:46:37 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
C
|
||||
H 1 RCH
|
||||
Variables:
|
||||
RCH 1.13063
|
||||
|
||||
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2
|
||||
IAtWgt= 12 1
|
||||
AtmWgt= 12.0000000 1.0078250
|
||||
NucSpn= 0 1
|
||||
AtZEff= 0.0000000 0.0000000
|
||||
NQMom= 0.0000000 0.0000000
|
||||
NMagM= 0.0000000 2.7928460
|
||||
AtZNuc= 6.0000000 1.0000000
|
||||
Leave Link 101 at Mon Mar 25 23:46:37 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 6 0 0.000000 0.000000 0.000000
|
||||
2 1 0 0.000000 0.000000 1.130626
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry CH(2)
|
||||
Framework group C*V[C*(HC)]
|
||||
Deg. of freedom 1
|
||||
Full point group C*V NOp 4
|
||||
Largest Abelian subgroup C2V NOp 4
|
||||
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 0.161518
|
||||
2 1 0 0.000000 0.000000 -0.969108
|
||||
---------------------------------------------------------------------
|
||||
Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703
|
||||
Leave Link 202 at Mon Mar 25 23:46:37 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 27 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630
|
||||
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 0.305224793630
|
||||
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 0.305224793630
|
||||
0.1596000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.305224793630
|
||||
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 0.305224793630
|
||||
0.1517000000D+00 0.1000000000D+01
|
||||
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.305224793630
|
||||
0.5500000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.831348761781
|
||||
0.1301000000D+02 0.3349872639D-01
|
||||
0.1962000000D+01 0.2348008012D+00
|
||||
0.4446000000D+00 0.8136829579D+00
|
||||
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.831348761781
|
||||
0.1220000000D+00 0.1000000000D+01
|
||||
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.831348761781
|
||||
0.7270000000D+00 0.1000000000D+01
|
||||
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
|
||||
There are 10 symmetry adapted basis functions of A1 symmetry.
|
||||
There are 1 symmetry adapted basis functions of A2 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B1 symmetry.
|
||||
There are 4 symmetry adapted basis functions of B2 symmetry.
|
||||
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
|
||||
4 alpha electrons 3 beta electrons
|
||||
nuclear repulsion energy 2.8082347012 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 19 RedAO= T EigKep= 7.81D-02 NBF= 10 1 4 4
|
||||
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
||||
Leave Link 302 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 1.22D-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= -38.2079523762217
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (SG) (SG) (SG) (PI)
|
||||
Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||||
(DLTA) (SG) (PI) (PI) (SG)
|
||||
Leave Link 401 at Mon Mar 25 23:46:38 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=868738.
|
||||
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
|
||||
LenX= 33522678 LenY= 33521796
|
||||
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -38.2633207029640
|
||||
DIIS: error= 3.01D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -38.2633207029640 IErMin= 1 ErrMin= 3.01D-02
|
||||
ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02
|
||||
IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.170 Goal= None Shift= 0.000
|
||||
GapD= 0.170 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=3.08D-03 MaxDP=3.17D-02 OVMax= 2.63D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -38.2658000463085 Delta-E= -0.002479343344 Rises=F Damp=T
|
||||
DIIS: error= 1.64D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -38.2658000463085 IErMin= 2 ErrMin= 1.64D-02
|
||||
ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.23D-02
|
||||
IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
|
||||
Coeff-Com: -0.108D+01 0.208D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.904D+00 0.190D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=1.96D-03 MaxDP=1.77D-02 DE=-2.48D-03 OVMax= 1.39D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -38.2686545404905 Delta-E= -0.002854494182 Rises=F Damp=F
|
||||
DIIS: error= 1.05D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -38.2686545404905 IErMin= 3 ErrMin= 1.05D-03
|
||||
ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 3.51D-03
|
||||
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02
|
||||
Coeff-Com: -0.150D+00 0.253D+00 0.897D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.149D+00 0.250D+00 0.898D+00
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=2.69D-04 MaxDP=2.87D-03 DE=-2.85D-03 OVMax= 2.92D-03
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -38.2686867724748 Delta-E= -0.000032231984 Rises=F Damp=F
|
||||
DIIS: error= 2.58D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -38.2686867724748 IErMin= 4 ErrMin= 2.58D-04
|
||||
ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.18D-05
|
||||
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
|
||||
Coeff-Com: 0.731D-01-0.135D+00-0.246D+00 0.131D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.729D-01-0.135D+00-0.245D+00 0.131D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=1.32D-04 MaxDP=9.07D-04 DE=-3.22D-05 OVMax= 1.22D-03
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -38.2686897985073 Delta-E= -0.000003026033 Rises=F Damp=F
|
||||
DIIS: error= 7.87D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -38.2686897985073 IErMin= 5 ErrMin= 7.87D-05
|
||||
ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.25D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00
|
||||
Coeff: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=2.12D-05 MaxDP=1.48D-04 DE=-3.03D-06 OVMax= 1.67D-04
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -38.2686898898865 Delta-E= -0.000000091379 Rises=F Damp=F
|
||||
DIIS: error= 2.54D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -38.2686898898865 IErMin= 6 ErrMin= 2.54D-05
|
||||
ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 6.27D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01
|
||||
Coeff: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=1.14D-05 MaxDP=9.46D-05 DE=-9.14D-08 OVMax= 8.80D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -38.2686899030431 Delta-E= -0.000000013157 Rises=F Damp=F
|
||||
DIIS: error= 1.67D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -38.2686899030431 IErMin= 7 ErrMin= 1.67D-06
|
||||
ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 6.56D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00
|
||||
Coeff-Com: 0.130D+01
|
||||
Coeff: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00
|
||||
Coeff: 0.130D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=1.17D-06 MaxDP=1.07D-05 DE=-1.32D-08 OVMax= 6.50D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -38.2686899031317 Delta-E= -0.000000000089 Rises=F Damp=F
|
||||
DIIS: error= 1.25D-07 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -38.2686899031317 IErMin= 8 ErrMin= 1.25D-07
|
||||
ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 4.69D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01
|
||||
Coeff-Com: -0.239D+00 0.119D+01
|
||||
Coeff: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01
|
||||
Coeff: -0.239D+00 0.119D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=4.51D-08 MaxDP=3.70D-07 DE=-8.86D-11 OVMax= 3.21D-07
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
E= -38.2686899031322 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 1.46D-08 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -38.2686899031322 IErMin= 9 ErrMin= 1.46D-08
|
||||
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.26D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02
|
||||
Coeff-Com: 0.340D-01-0.272D+00 0.124D+01
|
||||
Coeff: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02
|
||||
Coeff: 0.340D-01-0.272D+00 0.124D+01
|
||||
Gap= 0.142 Goal= None Shift= 0.000
|
||||
RMSDP=8.30D-09 MaxDP=4.43D-08 DE=-4.26D-13 OVMax= 6.04D-08
|
||||
|
||||
SCF Done: E(ROHF) = -38.2686899031 A.U. after 9 cycles
|
||||
NFock= 9 Conv=0.83D-08 -V/T= 2.0010
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 3.823088553604D+01 PE=-9.479850090294D+01 EE= 1.549069076256D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Mon Mar 25 23:46:38 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= 4 NOp2=4 NOpUse= 4 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= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
Largest valence mixing into a core orbital is 1.25D-04
|
||||
Largest core mixing into a valence orbital is 3.83D-05
|
||||
Largest valence mixing into a core orbital is 1.61D-04
|
||||
Largest core mixing into a valence orbital is 5.75D-05
|
||||
Range of M.O.s used for correlation: 2 19
|
||||
NBasis= 19 NAE= 4 NBE= 3 NFC= 1 NFV= 0
|
||||
NROrb= 18 NOA= 3 NOB= 2 NVA= 15 NVB= 16
|
||||
Singles contribution to E2= -0.2511834218D-02
|
||||
Leave Link 801 at Mon Mar 25 23:46:39 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= 3 LenV= 33383986
|
||||
LASXX= 1930 LTotXX= 1930 LenRXX= 1930
|
||||
LTotAB= 2496 MaxLAS= 11340 LenRXY= 11340
|
||||
NonZer= 12636 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 734166
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 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.
|
||||
ModeAB= 2 MOrb= 2 LenV= 33383986
|
||||
LASXX= 1396 LTotXX= 1396 LenRXX= 7560
|
||||
LTotAB= 1251 MaxLAS= 7560 LenRXY= 1251
|
||||
NonZer= 8424 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 729707
|
||||
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 = 0.3384812786D-02 E2= -0.9159144582D-02
|
||||
alpha-beta T2 = 0.2716232471D-01 E2= -0.6942699736D-01
|
||||
beta-beta T2 = 0.8825192226D-03 E2= -0.2405493941D-02
|
||||
ANorm= 0.1016273435D+01
|
||||
E2 = -0.8350347010D-01 EUMP2 = -0.38352193373231D+02
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38352193373D+02
|
||||
Leave Link 804 at Mon Mar 25 23:46:39 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(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=840442.
|
||||
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= 190 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= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
MP4(R+Q)= 0.20549040D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.1389007D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0820112097
|
||||
E3= -0.19031440D-01 EROMP3= -0.38371224814D+02
|
||||
E4(SDQ)= -0.44303053D-02 ROMP4(SDQ)= -0.38375655119D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.81982577E-01 E(Corr)= -38.350672480
|
||||
NORM(A)= 0.10156150D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.3744487D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0836527388
|
||||
DE(Corr)= -0.10065575 E(CORR)= -38.369345652 Delta=-1.87D-02
|
||||
NORM(A)= 0.10163145D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.2977907D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0883276894
|
||||
DE(Corr)= -0.10110512 E(CORR)= -38.369795022 Delta=-4.49D-04
|
||||
NORM(A)= 0.10186756D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.0672213D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.1062995455
|
||||
DE(Corr)= -0.10261932 E(CORR)= -38.371309227 Delta=-1.51D-03
|
||||
NORM(A)= 0.10309114D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.6063613D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.1084381716
|
||||
DE(Corr)= -0.10838719 E(CORR)= -38.377077095 Delta=-5.77D-03
|
||||
NORM(A)= 0.10328072D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 5.0083213D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.1093313516
|
||||
DE(Corr)= -0.10905332 E(CORR)= -38.377743221 Delta=-6.66D-04
|
||||
NORM(A)= 0.10336733D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 7.0080006D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.1093547861
|
||||
DE(Corr)= -0.10934478 E(CORR)= -38.378034684 Delta=-2.91D-04
|
||||
NORM(A)= 0.10337083D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.8628068D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.1093508983
|
||||
DE(Corr)= -0.10935122 E(CORR)= -38.378041120 Delta=-6.44D-06
|
||||
NORM(A)= 0.10337084D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 4.6606079D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1093508315
|
||||
DE(Corr)= -0.10935073 E(CORR)= -38.378040636 Delta= 4.84D-07
|
||||
NORM(A)= 0.10337091D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 1.2721677D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.1093507758
|
||||
DE(Corr)= -0.10935080 E(CORR)= -38.378040702 Delta=-6.62D-08
|
||||
NORM(A)= 0.10337092D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||
NAB= 6 NAA= 3 NBB= 1.
|
||||
Norm of the A-vectors is 5.2539808D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.1093507560
|
||||
DE(Corr)= -0.10935078 E(CORR)= -38.378040681 Delta= 2.09D-08
|
||||
NORM(A)= 0.10337092D+01
|
||||
CI/CC converged in 11 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.25D-06 Conv= 1.00D-05
|
||||
Largest amplitude= 9.95D-02
|
||||
Time for triples= 0.84 seconds.
|
||||
T4(CCSD)= -0.18692116D-02
|
||||
T5(CCSD)= -0.19561498D-05
|
||||
CCSD(T)= -0.38379911849D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Mon Mar 25 23:46:44 2019, MaxMem= 33554432 cpu: 2.5
|
||||
(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 (SG) (SG) (SG) (?A)
|
||||
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA)
|
||||
(DLTA) (SG) (PI) (PI) (SG)
|
||||
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||
Alpha occ. eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055
|
||||
Alpha virt. eigenvalues -- 0.04889 0.20695 0.63590 0.64600 0.72563
|
||||
Alpha virt. eigenvalues -- 0.74476 0.92165 1.21082 1.23526 1.37085
|
||||
Alpha virt. eigenvalues -- 1.37117 1.82447 1.99329 1.99480 2.64071
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
O O O O V
|
||||
Eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 0.04889
|
||||
1 1 C 1S 0.99767 -0.18239 -0.10570 0.00000 0.00000
|
||||
2 2S 0.01492 0.40712 0.23475 0.00000 0.00000
|
||||
3 3S -0.00432 0.37243 0.45730 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.45233
|
||||
5 4PY 0.00000 0.00000 0.00000 0.64993 0.00000
|
||||
6 4PZ -0.00273 -0.14987 0.45424 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67740
|
||||
8 5PY 0.00000 0.00000 0.00000 0.48238 0.00000
|
||||
9 5PZ 0.00109 -0.03867 0.27498 0.00000 0.00000
|
||||
10 6D 0 0.00122 0.01576 -0.03754 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02486
|
||||
12 6D-1 0.00000 0.00000 0.00000 -0.02771 0.00000
|
||||
13 6D+2 -0.00037 -0.00214 -0.00036 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.00130 0.31631 -0.29972 0.00000 0.00000
|
||||
16 2S 0.00159 0.06120 -0.15907 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01779
|
||||
18 3PY 0.00000 0.00000 0.00000 0.01981 0.00000
|
||||
19 3PZ -0.00130 0.03386 -0.00860 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V V V
|
||||
Eigenvalues -- 0.20695 0.63590 0.64600 0.72563 0.74476
|
||||
1 1 C 1S 0.07982 0.04972 0.00000 0.00000 -0.01265
|
||||
2 2S -0.09874 -0.05026 0.00000 0.00000 0.64846
|
||||
3 3S -1.34412 -0.43817 0.00000 0.00000 -0.40806
|
||||
4 4PX 0.00000 0.00000 0.00000 1.08287 0.00000
|
||||
5 4PY 0.00000 0.00000 -0.97877 0.00000 0.00000
|
||||
6 4PZ 0.27415 -0.32125 0.00000 0.00000 0.82561
|
||||
7 5PX 0.00000 0.00000 0.00000 -0.97522 0.00000
|
||||
8 5PY 0.00000 0.00000 1.08427 0.00000 0.00000
|
||||
9 5PZ 0.94954 1.19892 0.00000 0.00000 -0.73430
|
||||
10 6D 0 -0.03896 0.15724 0.00000 0.00000 0.19587
|
||||
11 6D+1 0.00000 0.00000 0.00000 -0.01096 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00504 0.00000 0.00000
|
||||
13 6D+2 0.00121 0.00481 0.00000 0.00000 0.00168
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.02238 1.00301 0.00000 0.00000 0.53833
|
||||
16 2S 2.09507 -0.03741 0.00000 0.00000 -0.66861
|
||||
17 3PX 0.00000 0.00000 0.00000 0.05277 0.00000
|
||||
18 3PY 0.00000 0.00000 -0.04153 0.00000 0.00000
|
||||
19 3PZ 0.02844 -0.03248 0.00000 0.00000 -0.18788
|
||||
11 12 13 14 15
|
||||
V V V V V
|
||||
Eigenvalues -- 0.92165 1.21082 1.23526 1.37085 1.37117
|
||||
1 1 C 1S 0.01134 0.00000 0.00000 0.00000 -0.00034
|
||||
2 2S -1.63251 0.00000 0.00000 0.00000 0.00930
|
||||
3 3S 2.79151 0.00000 0.00000 0.00000 -0.01444
|
||||
4 4PX 0.00000 0.00000 0.10530 0.00000 0.00000
|
||||
5 4PY 0.00000 0.09624 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.33744 0.00000 0.00000 0.00000 -0.00026
|
||||
7 5PX 0.00000 0.00000 0.09759 0.00000 0.00000
|
||||
8 5PY 0.00000 0.10186 0.00000 0.00000 0.00000
|
||||
9 5PZ -1.14954 0.00000 0.00000 0.00000 0.00298
|
||||
10 6D 0 0.12387 0.00000 0.00000 0.00000 -0.00397
|
||||
11 6D+1 0.00000 0.00000 0.69138 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.69206 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00620 0.00000 0.00000 0.00000 0.99996
|
||||
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
15 2 H 1S 0.13792 0.00000 0.00000 0.00000 -0.00310
|
||||
16 2S -1.79349 0.00000 0.00000 0.00000 0.01164
|
||||
17 3PX 0.00000 0.00000 -0.49815 0.00000 0.00000
|
||||
18 3PY 0.00000 -0.49791 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.26241 0.00000 0.00000 0.00000 0.00545
|
||||
16 17 18 19
|
||||
V V V V
|
||||
Eigenvalues -- 1.82447 1.99329 1.99480 2.64071
|
||||
1 1 C 1S -0.02403 0.00000 0.00000 0.05648
|
||||
2 2S -0.41230 0.00000 0.00000 -0.48850
|
||||
3 3S 0.65430 0.00000 0.00000 -1.27934
|
||||
4 4PX 0.00000 -0.10297 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 -0.09612 0.00000
|
||||
6 4PZ 0.18998 0.00000 0.00000 1.04759
|
||||
7 5PX 0.00000 -0.22869 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 -0.23031 0.00000
|
||||
9 5PZ -0.59092 0.00000 0.00000 0.78989
|
||||
10 6D 0 0.96270 0.00000 0.00000 -1.14463
|
||||
11 6D+1 0.00000 0.87263 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.87206 0.00000
|
||||
13 6D+2 -0.00016 0.00000 0.00000 -0.00203
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.83706 0.00000 0.00000 1.50839
|
||||
16 2S -0.05181 0.00000 0.00000 0.82516
|
||||
17 3PX 0.00000 1.04871 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 1.04929 0.00000
|
||||
19 3PZ 0.41006 0.00000 0.00000 1.59731
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 1.03978
|
||||
2 2S -0.08419 0.22108
|
||||
3 3S -0.12058 0.25891 0.34784
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241
|
||||
6 4PZ -0.02340 0.04558 0.15192 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 0.31351
|
||||
9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000
|
||||
10 6D 0 0.00231 -0.00238 -0.01130 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 -0.01801
|
||||
13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000
|
||||
16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01287
|
||||
19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.22880
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.23269
|
||||
9 5PZ 0.13070 0.00000 0.00000 0.07711
|
||||
10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 -0.01337 0.00000 0.00000
|
||||
13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624
|
||||
16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00955 0.00000 0.00000
|
||||
19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00077
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989
|
||||
16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329
|
||||
16 17 18 19
|
||||
16 2S 0.02905
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00039
|
||||
19 3PZ 0.00344 0.00000 0.00000 0.00122
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 1.03978
|
||||
2 2S -0.08419 0.22108
|
||||
3 3S -0.12058 0.25891 0.34784
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.02340 0.04558 0.15192 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 -0.02093 0.04882 0.11134 0.00000 0.00000
|
||||
10 6D 0 0.00231 -0.00238 -0.01130 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 0.00006 -0.00096 -0.00096 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000
|
||||
16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.22880
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.13070 0.00000 0.00000 0.07711
|
||||
10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166
|
||||
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 0.00016 0.00000 0.00000 -0.00002 -0.00002
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624
|
||||
16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086
|
||||
11 12 13 14 15
|
||||
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
|
||||
15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989
|
||||
16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329
|
||||
16 17 18 19
|
||||
16 2S 0.02905
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00344 0.00000 0.00000 0.00122
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 2.07957
|
||||
2 2S -0.03471 0.44215
|
||||
3 3S -0.04331 0.41447 0.69569
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241
|
||||
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 0.16640
|
||||
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
|
||||
15 2 H 1S -0.00251 0.03651 -0.01700 0.00000 0.00000
|
||||
16 2S 0.00125 -0.01137 -0.07189 0.00000 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00257
|
||||
19 3PZ -0.00111 0.00898 0.00422 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.45760
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.23269
|
||||
9 5PZ 0.13874 0.00000 0.00000 0.15422
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00332
|
||||
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
|
||||
15 2 H 1S 0.13680 0.00000 0.00000 0.10663 0.01287
|
||||
16 2S 0.03421 0.00000 0.00000 0.04980 0.00114
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00268 0.00000 0.00000
|
||||
19 3PZ 0.00737 0.00000 0.00000 0.00030 0.00036
|
||||
11 12 13 14 15
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00077
|
||||
13 6D+2 0.00000 0.00000 0.00001
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37977
|
||||
16 2S 0.00000 0.00000 0.00000 0.00000 0.09181
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00023 0.00000 0.00000 0.00000
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18 19
|
||||
16 2S 0.05810
|
||||
17 3PX 0.00000 0.00000
|
||||
18 3PY 0.00000 0.00000 0.00039
|
||||
19 3PZ 0.00000 0.00000 0.00000 0.00244
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 C 1S 1.99918 0.99959 0.99959 0.00000
|
||||
2 2S 0.85604 0.42802 0.42802 0.00000
|
||||
3 3S 0.98217 0.49109 0.49109 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.59137 0.59137 0.00000 0.59137
|
||||
6 4PZ 0.77472 0.38736 0.38736 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.40176 0.40176 0.00000 0.40176
|
||||
9 5PZ 0.44969 0.22484 0.22484 0.00000
|
||||
10 6D 0 0.01768 0.00884 0.00884 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00100 0.00100 0.00000 0.00100
|
||||
13 6D+2 0.00001 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
15 2 H 1S 0.74489 0.37244 0.37244 0.00000
|
||||
16 2S 0.15305 0.07653 0.07653 0.00000
|
||||
17 3PX 0.00000 0.00000 0.00000 0.00000
|
||||
18 3PY 0.00587 0.00587 0.00000 0.00587
|
||||
19 3PZ 0.02256 0.01128 0.01128 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1 2
|
||||
1 C 5.771602 0.302029
|
||||
2 H 0.302029 0.624340
|
||||
Atomic-Atomic Spin Densities.
|
||||
1 2
|
||||
1 C 0.988662 0.005473
|
||||
2 H 0.005473 0.000392
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 C -0.073631 0.994135
|
||||
2 H 0.073631 0.005865
|
||||
Sum of Mulliken charges = 0.00000 1.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 C 0.000000 1.000000
|
||||
Electronic spatial extent (au): <R**2>= 19.2827
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= -1.5940 Tot= 1.5940
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -5.4906 YY= -7.5259 ZZ= -7.6564
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 1.4004 YY= -0.6349 ZZ= -0.7654
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9992 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= -0.4597 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= -0.7457 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -4.8865 YYYY= -8.7212 ZZZZ= -14.4960 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -2.2679 XXZZ= -3.4031 YYZZ= -4.0921
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 2.808234701212D+00 E-N=-9.479850087553D+01 KE= 3.823088553604D+01
|
||||
Symmetry A1 KE= 3.702063835761D+01
|
||||
Symmetry A2 KE= 5.606196710394D-37
|
||||
Symmetry B1 KE= 9.075400226448D-33
|
||||
Symmetry B2 KE= 1.210247178430D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 O -11.325631 16.049874
|
||||
2 O -0.867819 1.293719
|
||||
3 O -0.469346 1.166727
|
||||
4 O -0.410551 1.210247
|
||||
5 V 0.048886 0.820310
|
||||
6 V 0.206946 0.636115
|
||||
7 V 0.635899 1.222255
|
||||
8 V 0.646001 1.831558
|
||||
9 V 0.725630 2.217725
|
||||
10 V 0.744759 2.040403
|
||||
11 V 0.921647 2.055898
|
||||
12 V 1.210825 1.754288
|
||||
13 V 1.235263 1.756121
|
||||
14 V 1.370854 1.925000
|
||||
15 V 1.371172 1.924997
|
||||
16 V 1.824471 2.446343
|
||||
17 V 1.993289 2.430714
|
||||
18 V 1.994797 2.428778
|
||||
19 V 2.640713 4.045635
|
||||
Total kinetic energy from orbitals= 3.944113271447D+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
|
||||
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom -0.615022 1.227226 -0.612204
|
||||
2 Atom -0.066532 -0.000985 0.067518
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
2 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 -0.6150 -82.530 -29.449 -27.529 1.0000 0.0000 0.0000
|
||||
1 C(13) Bbb -0.6122 -82.152 -29.314 -27.403 0.0000 0.0000 1.0000
|
||||
Bcc 1.2272 164.682 58.763 54.932 0.0000 1.0000 0.0000
|
||||
|
||||
Baa -0.0665 -35.498 -12.667 -11.841 1.0000 0.0000 0.0000
|
||||
2 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.0000 1.0000 0.0000
|
||||
Bcc 0.0675 36.024 12.854 12.016 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1(2)\LOOS\25-Mar-2019
|
||||
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\V
|
||||
ersion=ES64L-G09RevD.01\HF=-38.2686899\MP2=-38.3521934\MP3=-38.3712248
|
||||
\PUHF=-38.2686899\PMP2-0=-38.3521934\MP4SDQ=-38.3756551\CCSD=-38.37804
|
||||
07\CCSD(T)=-38.3799118\RMSD=8.305e-09\PG=C*V [C*(H1C1)]\\@
|
||||
|
||||
|
||||
WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED.
|
||||
-- HISTORY OF CHINESE WRITING
|
||||
|
||||
TAI T'UNG, 13TH CENTURY
|
||||
Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Mon Mar 25 23:46:45 2019.
|
||||
5
Ref/Molecules/g09/VDZ/CH.xyz
Normal file
5
Ref/Molecules/g09/VDZ/CH.xyz
Normal file
@ -0,0 +1,5 @@
|
||||
0,2
|
||||
C
|
||||
H,1,RCH
|
||||
|
||||
RCH=1.13062603
|
||||
@ -1,4 +1,4 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
1128
Ref/Molecules/g09/VDZ/CH2_1A1.out
Normal file
1128
Ref/Molecules/g09/VDZ/CH2_1A1.out
Normal file
File diff suppressed because it is too large
Load Diff
7
Ref/Molecules/g09/VDZ/CH2_1A1.xyz
Normal file
7
Ref/Molecules/g09/VDZ/CH2_1A1.xyz
Normal file
@ -0,0 +1,7 @@
|
||||
0,1
|
||||
C
|
||||
H,1,CH
|
||||
H,1,CH,2,HCH
|
||||
|
||||
CH=1.11792921
|
||||
HCH=99.85526193
|
||||
@ -1,4 +1,4 @@
|
||||
#p CCSD(T) cc-pVDZ pop=full gfprint
|
||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user