loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

g09 output files

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-03-26 09:43:27 +01:00
parent b487bbebac
commit e03d3c15ab
59 changed files with 88222 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

993
Ref/Molecules/g09/BeH.out Normal file
View 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
View File

File diff suppressed because it is too large Load Diff

2209
Ref/Molecules/g09/C2H4.out Normal file
View File

File diff suppressed because it is too large Load Diff

2824
Ref/Molecules/g09/C2H6.out Normal file
View File

File diff suppressed because it is too large Load Diff

939
Ref/Molecules/g09/CH.out Normal file
View 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
View File

File diff suppressed because it is too large Load Diff

1143
Ref/Molecules/g09/CH2_3B1.out Normal file
View File

File diff suppressed because it is too large Load Diff

1274
Ref/Molecules/g09/CH3.out Normal file
View File

File diff suppressed because it is too large Load Diff

2154
Ref/Molecules/g09/CH3Cl.out Normal file
View File

File diff suppressed because it is too large Load Diff

2475
Ref/Molecules/g09/CH3SH.out Normal file
View File

File diff suppressed because it is too large Load Diff

1460
Ref/Molecules/g09/CH4.out Normal file
View File

File diff suppressed because it is too large Load Diff

2230
Ref/Molecules/g09/CH4O.out Normal file
View File

File diff suppressed because it is too large Load Diff

1354
Ref/Molecules/g09/CN.out Normal file
View File

File diff suppressed because it is too large Load Diff

1235
Ref/Molecules/g09/CO.out Normal file
View File

File diff suppressed because it is too large Load Diff

1881
Ref/Molecules/g09/CO2.out Normal file
View File

File diff suppressed because it is too large Load Diff

1441
Ref/Molecules/g09/CS.out Normal file
View File

File diff suppressed because it is too large Load Diff

1606
Ref/Molecules/g09/Cl2.out Normal file
View File

File diff suppressed because it is too large Load Diff

1437
Ref/Molecules/g09/ClF.out Normal file
View File

File diff suppressed because it is too large Load Diff

1553
Ref/Molecules/g09/ClO.out Normal file
View File

File diff suppressed because it is too large Load Diff

1240
Ref/Molecules/g09/F2.out Normal file
View File

File diff suppressed because it is too large Load Diff

1713
Ref/Molecules/g09/H2CO.out Normal file
View File

File diff suppressed because it is too large Load Diff

1125
Ref/Molecules/g09/H2O.out Normal file
View File

File diff suppressed because it is too large Load Diff

1715
Ref/Molecules/g09/H2O2.out Normal file
View File

File diff suppressed because it is too large Load Diff

1255
Ref/Molecules/g09/H2S.out Normal file
View File

File diff suppressed because it is too large Load Diff

2226
Ref/Molecules/g09/H3COH.out Normal file
View File

File diff suppressed because it is too large Load Diff

2480
Ref/Molecules/g09/H3CSH.out Normal file
View File

File diff suppressed because it is too large Load Diff

1453
Ref/Molecules/g09/HCN.out Normal file
View File

File diff suppressed because it is too large Load Diff

1535
Ref/Molecules/g09/HCO.out Normal file
View File

File diff suppressed because it is too large Load Diff

1054
Ref/Molecules/g09/HCl.out Normal file
View File

File diff suppressed because it is too large Load Diff

926
Ref/Molecules/g09/HF.out Normal file
View 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
View File

File diff suppressed because it is too large Load Diff

1273
Ref/Molecules/g09/Li2.out Normal file
View File

File diff suppressed because it is too large Load Diff

1278
Ref/Molecules/g09/LiF.out Normal file
View File

File diff suppressed because it is too large Load Diff

939
Ref/Molecules/g09/LiH.out Normal file
View 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.

1223
Ref/Molecules/g09/N2.out Normal file
View File

File diff suppressed because it is too large Load Diff

2226
Ref/Molecules/g09/N2H4.out Normal file
View File

File diff suppressed because it is too large Load Diff

949
Ref/Molecules/g09/NH.out Normal file
View 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
View File

File diff suppressed because it is too large Load Diff

1283
Ref/Molecules/g09/NH3.out Normal file
View File

File diff suppressed because it is too large Load Diff

1312
Ref/Molecules/g09/NO.out Normal file
View File

File diff suppressed because it is too large Load Diff

1615
Ref/Molecules/g09/Na2.out Normal file
View File

File diff suppressed because it is too large Load Diff

1608
Ref/Molecules/g09/NaCl.out Normal file
View File

File diff suppressed because it is too large Load Diff

1230
Ref/Molecules/g09/O2.out Normal file
View File

File diff suppressed because it is too large Load Diff

952
Ref/Molecules/g09/OH.out Normal file
View 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.

1612
Ref/Molecules/g09/P2.out Normal file
View File

File diff suppressed because it is too large Load Diff

1270
Ref/Molecules/g09/PH2.out Normal file
View File

File diff suppressed because it is too large Load Diff

1468
Ref/Molecules/g09/PH3.out Normal file
View File

File diff suppressed because it is too large Load Diff

1605
Ref/Molecules/g09/S2.out Normal file
View File

File diff suppressed because it is too large Load Diff

1473
Ref/Molecules/g09/SO.out Normal file
View File

File diff suppressed because it is too large Load Diff

2153
Ref/Molecules/g09/SO2.out Normal file
View File

File diff suppressed because it is too large Load Diff

1624
Ref/Molecules/g09/Si2.out Normal file
View File

File diff suppressed because it is too large Load Diff

3455
Ref/Molecules/g09/Si2H6.out Normal file
View File

File diff suppressed because it is too large Load Diff

1263
Ref/Molecules/g09/SiH2_1A1.out Normal file
View File

File diff suppressed because it is too large Load Diff

1283
Ref/Molecules/g09/SiH2_3B1.out Normal file
View File

File diff suppressed because it is too large Load Diff

1480
Ref/Molecules/g09/SiH3.out Normal file
View File

File diff suppressed because it is too large Load Diff

1670
Ref/Molecules/g09/SiH4.out Normal file
View File

File diff suppressed because it is too large Load Diff

1449
Ref/Molecules/g09/SiO.out Normal file
View File

File diff suppressed because it is too large Load Diff

6
Ref/Molecules/g09/run_g09.sh
View File

@ -1,6 +1,10 @@
#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
g09 ${INP}.inp ${INP}.out
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

0
Ref/Molecules/g09/slurm-41496.out Normal file
View File