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LC At VQZ

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This commit is contained in:
Pierre-Francois Loos 2019-03-29 16:37:51 +01:00
parent 1a6c3d03bf
commit 88fb89e88b
221 changed files with 117327 additions and 0 deletions
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Entering Gaussian System, Link 0=g09
Input=H.inp
Output=H.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42177/Gau-43840.inp" -scrdir="/mnt/beegfs/tmpdir/42177/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43841.
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
29-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 Fri Mar 29 12:48:36 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
H
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 1
AtmWgt= 1.0078250
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
Leave Link 101 at Fri Mar 29 12:48:36 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry H(2)
Framework group OH[O(H)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Fri Mar 29 12:48:36 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
AO basis set (Overlap normalization):
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.7977000000D+00 0.1000000000D+01
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2581000000D+00 0.1000000000D+01
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.8989000000D-01 0.1000000000D+01
Atom H1 Shell 5 P 1 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.2292000000D+01 0.1000000000D+01
Atom H1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.8380000000D+00 0.1000000000D+01
Atom H1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.2920000000D+00 0.1000000000D+01
Atom H1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.2062000000D+01 0.1000000000D+01
Atom H1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.6620000000D+00 0.1000000000D+01
Atom H1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
0.1397000000D+01 0.1000000000D+01
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 37 primitive gaussians, 35 cartesian basis functions
1 alpha electrons 0 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Mar 29 12:48:36 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 1.32D-01 NBF= 8 2 2 2 1 5 5 5
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
Leave Link 302 at Fri Mar 29 12:48:36 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 12:48:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 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=-0.462514463259709
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G)
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
(T2G) (EG) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A)
(?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (EG)
(T2G) (T2G) (T2G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Fri Mar 29 12:48:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2079030.
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
LenX= 33498006 LenY= 33496340
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E=-0.495455813292184
DIIS: error= 1.98D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.495455813292184 IErMin= 1 ErrMin= 1.98D-02
ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03
IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.434 Goal= None Shift= 0.000
GapD= 0.434 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.17D-03 MaxDP=1.12D-01 OVMax= 9.90D-02
Cycle 2 Pass 1 IDiag 1:
E=-0.499867424817851 Delta-E= -0.004411611526 Rises=F Damp=F
DIIS: error= 3.92D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.499867424817851 IErMin= 2 ErrMin= 3.92D-03
ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.40D-03
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02
Coeff-Com: 0.322D-02 0.997D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.309D-02 0.997D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=7.59D-04 MaxDP=2.68D-02 DE=-4.41D-03 OVMax= 9.35D-03
Cycle 3 Pass 1 IDiag 1:
E=-0.499943349053807 Delta-E= -0.000075924236 Rises=F Damp=F
DIIS: error= 5.47D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.499943349053807 IErMin= 3 ErrMin= 5.47D-04
ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.08D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03
Coeff-Com: -0.202D-01 0.164D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.201D-01 0.163D-01 0.100D+01
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=9.72D-05 MaxDP=2.69D-03 DE=-7.59D-05 OVMax= 2.25D-03
Cycle 4 Pass 1 IDiag 1:
E=-0.499945557866533 Delta-E= -0.000002208813 Rises=F Damp=F
DIIS: error= 4.20D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.499945557866533 IErMin= 4 ErrMin= 4.20D-05
ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.49D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.235D-02-0.743D-02-0.510D-01 0.106D+01
Coeff: 0.235D-02-0.743D-02-0.510D-01 0.106D+01
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=8.63D-06 MaxDP=2.73D-04 DE=-2.21D-06 OVMax= 1.57D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.499945568478928 Delta-E= -0.000000010612 Rises=F Damp=F
DIIS: error= 2.62D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499945568478928 IErMin= 5 ErrMin= 2.62D-06
ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 7.99D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
Coeff: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=7.35D-07 MaxDP=2.23D-05 DE=-1.06D-08 OVMax= 1.47D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.499945568582988 Delta-E= -0.000000000104 Rises=F Damp=F
DIIS: error= 1.06D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.499945568582988 IErMin= 6 ErrMin= 1.06D-09
ErrMax= 1.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-18 BMatP= 5.12D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
Coeff: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=2.96D-10 MaxDP=8.99D-09 DE=-1.04D-10 OVMax= 5.86D-09
SCF Done: E(ROHF) = -0.499945568583 A.U. after 6 cycles
NFock= 6 Conv=0.30D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 4.999447883225D-01 PE=-9.998903569055D-01 EE= 0.000000000000D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Mar 29 12:48:38 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 30
NBasis= 30 NAE= 1 NBE= 0 NFC= 0 NFV= 0
NROrb= 30 NOA= 1 NOB= 0 NVA= 29 NVB= 30
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.2923426524D-24
Leave Link 801 at Fri Mar 29 12:48:39 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= 1 LenV= 33326122
LASXX= 1695 LTotXX= 1695 LenRXX= 1695
LTotAB= 1996 MaxLAS= 18900 LenRXY= 18900
NonZer= 21420 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 741491
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = -0.2923426524D-24 EUMP2 = -0.49994556858299D+00
Leave Link 804 at Fri Mar 29 12:48:39 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083.
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
Illegal file or unit passed to FileIO.
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139831669486960
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4357701 4325376 5177344 4194304 4128768 4194441
End 4390912 4355064 6160384 4194441 4128859 4195999
End1 4390912 4355064 6160384 4194441 4128859 4195999
Wr Pntr 4357701 4325376 5177344 4194304 4128768 4195999
Rd Pntr 4357853 4325376 5177344 4194441 4128859 4195999
Length 33211 29688 983040 137 91 1558
Number 16 25 30 110 201 203
Base 4128859 3997696 4915200 4063232 4194304 4128768
End 4130764 3997725 4915229 4063261 4195999 4147668
End1 4130764 4063232 4980736 4128768 4259840 4194304
Wr Pntr 4128859 3997696 4915229 4063232 4194304 4128768
Rd Pntr 4130764 3997725 4915229 4063232 4194304 4128768
Length 1905 29 29 29 1695 18900
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725046 983044 1048598 2621470 2818513
End1 524288 786432 1048576 1114112 2686976 2883584
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
Length 1000 4150 4 22 30 465
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2754372 2688371 3014686 2950515 2424842 1638435
End1 2818048 2752512 3080192 3014656 2490368 1703936
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Length 1860 1395 30 1395 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145788 3080252 3343236 3408772 3473873 3539409
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145788 3080192 3342336 3407872 3473408 3538944
Length 60 60 900 900 465 465
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3736017 3211729 3801553 3867089 3933060 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3801553 3867089 3932160 4456448
Length 465 465 465 465 900 28
Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587580 4654856 4719492 1376294 1245203 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587580 4653056 4718592 1376256 1245184 1900544
Length 60 1800 900 38 19 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4390912
End 1441793 1185754 3604510 3670046 2163168 4390914
End1 1507328 1245184 3670016 3735552 2228224 4456448
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
Length 1 6106 30 30 480 2
Number 571 577 579 580 581 582
Base 4357236 2097152 1310720 1769472 1835008 2031616
End 4357701 2097204 1310728 1769992 1835600 2031706
End1 4357701 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4357236 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4357236 2097152 1310720 1769472 1835008 2031616
Length 465 52 8 520 592 90
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5111808 2490368 2555904
End 1966082 2228230 786434 5112878 2490369 2555905
End1 2031616 2293760 851968 5177344 2555904 2621440
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4521984 2293760 4355064 1703936 1114112
End 3276860 4522044 2293957 4357236 1704140 1114153
End1 3342336 4587520 2359296 4357236 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4357236 1703936 1114112
Length 60 60 197 2172 204 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2884484 4784188 2359355 1572870 4849671 4261640
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849671 4259840
Length 900 60 59 6 7 1800
Number 761 989 991 992 993 994
Base 1507328 524288 655360 589824 393216 65536
End 1507329 544288 661922 589833 393416 65566
End1 1572864 589824 720896 655360 458752 131072
Wr Pntr 1507328 524288 655360 589824 393216 65536
Rd Pntr 1507328 524288 655360 589824 393216 65536
Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001
Base 327680 196608 262144 131072 851968 4980736
End 327700 196808 262236 131272 954472 4980807
End1 393216 262144 327680 196608 983040 5046272
Wr Pntr 327680 196608 262144 131272 851968 4980736
Rd Pntr 327680 196608 262144 131272 851968 4980736
Length 20 200 92 200 102504 71
Number 2999
Base 5046272
End 5046301
End1 5111808
Wr Pntr 5046301
Rd Pntr 5046301
Length 29
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 131072 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 68928 65536 65766 67998 68463 65826
End 131072 65566 65826 68463 68928 67998
End1 131072 65566 65826 68463 68928 67998
Wr Pntr 68928 65536 65766 67998 68463 65826
Rd Pntr 68928 65536 65766 67998 68463 65826
Length 62144 30 60 465 465 2172
Number 998
Base 65566
End 65766
End1 65766
Wr Pntr 65566
Rd Pntr 65566
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
defal = T LstWrd = 131072 FType=2 FMxFil=10000
Number 0
Base 65536
End 131072
End1 131072
Wr Pntr 65536
Rd Pntr 65536
Length 65536
Error termination in NtrErr:
NtrErr Called from FileIO.

2
G09/Large_core/Atoms/vqz/Li.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
Li

8
G09/Large_core/Atoms/vqz/Li.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,2
Li

605
G09/Large_core/Atoms/vqz/Li.out Normal file
View File

@ -0,0 +1,605 @@
Entering Gaussian System, Link 0=g09
Input=Li.inp
Output=Li.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42177/Gau-43842.inp" -scrdir="/mnt/beegfs/tmpdir/42177/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43843.
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
29-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 Fri Mar 29 12:48:40 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Li
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 7
AtmWgt= 7.0160045
NucSpn= 3
AtZEff= 0.0000000
NQMom= -4.0100000
NMagM= 3.2564240
AtZNuc= 3.0000000
Leave Link 101 at Fri Mar 29 12:48:40 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
---------------------------------------------------------------------
Stoichiometry Li(2)
Framework group OH[O(Li)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 3 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Fri Mar 29 12:48:40 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 33 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.6601000000D+04 0.1534963359D-03
0.9897000000D+03 0.1189919425D-02
0.2257000000D+03 0.6164086158D-02
0.6429000000D+02 0.2499566437D-01
0.2118000000D+02 0.8150865025D-01
0.7724000000D+01 0.2084700247D+00
0.3003000000D+01 0.3876405408D+00
0.1212000000D+01 0.4220990342D+00
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.6429000000D+02 -0.9040079530D-04
0.2118000000D+02 -0.1929584503D-02
0.7724000000D+01 -0.1208533263D-01
0.3003000000D+01 -0.6395278008D-01
0.1212000000D+01 -0.2564906978D+00
0.4930000000D+00 -0.7197275438D+00
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.9515000000D-01 0.1000000000D+01
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.4791000000D-01 0.1000000000D+01
Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.2220000000D-01 0.1000000000D+01
Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.6250000000D+01 0.3647646386D-01
0.1370000000D+01 0.2079632160D+00
0.3672000000D+00 0.8516629861D+00
Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.1192000000D+00 0.1000000000D+01
Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.4474000000D-01 0.1000000000D+01
Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.1795000000D-01 0.1000000000D+01
Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.3440000000D+00 0.1000000000D+01
Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.1530000000D+00 0.1000000000D+01
Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.6800000000D-01 0.1000000000D+01
Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.2460000000D+00 0.1000000000D+01
Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.1292000000D+00 0.1000000000D+01
Atom Li1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
0.2380000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
55 basis functions, 88 primitive gaussians, 70 cartesian basis functions
2 alpha electrons 1 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Mar 29 12:48:40 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= 55 RedAO= T EigKep= 3.36D-02 NBF= 14 5 5 5 2 8 8 8
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
Leave Link 302 at Fri Mar 29 12:48:41 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 12:48:41 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -7.38813887455993
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G)
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (A1G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Fri Mar 29 12:48:41 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5757962.
IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941
LenX= 33204941 LenY= 33199600
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -7.42914043472551
DIIS: error= 2.20D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.42914043472551 IErMin= 1 ErrMin= 2.20D-02
ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-03 BMatP= 5.76D-03
IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.103 Goal= None Shift= 0.000
GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.32D-03 MaxDP=3.35D-02 OVMax= 1.64D-02
Cycle 2 Pass 1 IDiag 1:
E= -7.43082377350320 Delta-E= -0.001683338778 Rises=F Damp=T
DIIS: error= 1.14D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.43082377350320 IErMin= 2 ErrMin= 1.14D-02
ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 5.76D-03
IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01
Coeff-Com: -0.113D+01 0.213D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.100D+01 0.200D+01
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=1.14D-03 MaxDP=4.91D-02 DE=-1.68D-03 OVMax= 1.72D-02
Cycle 3 Pass 1 IDiag 1:
E= -7.43266091752588 Delta-E= -0.001837144023 Rises=F Damp=F
DIIS: error= 7.54D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.43266091752588 IErMin= 3 ErrMin= 7.54D-04
ErrMax= 7.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 1.63D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03
Coeff-Com: -0.453D+00 0.838D+00 0.615D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.450D+00 0.832D+00 0.618D+00
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=5.40D-04 MaxDP=3.29D-02 DE=-1.84D-03 OVMax= 9.76D-03
Cycle 4 Pass 1 IDiag 1:
E= -7.43269053717875 Delta-E= -0.000029619653 Rises=F Damp=F
DIIS: error= 2.72D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.43269053717875 IErMin= 4 ErrMin= 2.72D-04
ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 6.01D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
Coeff-Com: -0.629D-01 0.120D+00-0.419D+00 0.136D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.627D-01 0.119D+00-0.418D+00 0.136D+01
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=1.67D-04 MaxDP=8.92D-03 DE=-2.96D-05 OVMax= 4.41D-03
Cycle 5 Pass 1 IDiag 1:
E= -7.43269496273782 Delta-E= -0.000004425559 Rises=F Damp=F
DIIS: error= 5.13D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43269496273782 IErMin= 5 ErrMin= 5.13D-05
ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 8.16D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01
Coeff: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=2.76D-05 MaxDP=1.27D-03 DE=-4.43D-06 OVMax= 8.52D-04
Cycle 6 Pass 1 IDiag 1:
E= -7.43269512265423 Delta-E= -0.000000159916 Rises=F Damp=F
DIIS: error= 9.56D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -7.43269512265423 IErMin= 6 ErrMin= 9.56D-06
ErrMax= 9.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 2.63D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01
Coeff: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=7.04D-06 MaxDP=3.72D-04 DE=-1.60D-07 OVMax= 1.88D-04
Cycle 7 Pass 1 IDiag 1:
E= -7.43269512829637 Delta-E= -0.000000005642 Rises=F Damp=F
DIIS: error= 3.49D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -7.43269512829637 IErMin= 7 ErrMin= 3.49D-07
ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 9.00D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01
Coeff-Com: 0.107D+01
Coeff: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01
Coeff: 0.107D+01
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=2.49D-07 MaxDP=1.30D-05 DE=-5.64D-09 OVMax= 6.80D-06
Cycle 8 Pass 1 IDiag 1:
E= -7.43269512830422 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 2.39D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -7.43269512830422 IErMin= 8 ErrMin= 2.39D-08
ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-15 BMatP= 1.29D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02
Coeff-Com: -0.593D-01 0.106D+01
Coeff: 0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02
Coeff: -0.593D-01 0.106D+01
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=2.09D-08 MaxDP=1.15D-06 DE=-7.85D-12 OVMax= 5.31D-07
Cycle 9 Pass 1 IDiag 1:
E= -7.43269512830426 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 9.98D-11 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -7.43269512830426 IErMin= 9 ErrMin= 9.98D-11
ErrMax= 9.98D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-20 BMatP= 6.34D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04
Coeff-Com: 0.840D-03-0.109D-03 0.999D+00
Coeff: 0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04
Coeff: 0.840D-03-0.109D-03 0.999D+00
Gap= 0.079 Goal= None Shift= 0.000
RMSDP=6.72D-11 MaxDP=3.39D-09 DE=-4.09D-14 OVMax= 1.90D-09
SCF Done: E(ROHF) = -7.43269512830 A.U. after 9 cycles
NFock= 9 Conv=0.67D-10 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 7.432714474867D+00 PE=-1.714636070283D+01 EE= 2.280951099658D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Mar 29 12:48:43 2019, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+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 6.85D-04
Largest core mixing into a valence orbital is 2.51D-04
Range of M.O.s used for correlation: 2 55
NBasis= 55 NAE= 2 NBE= 1 NFC= 1 NFV= 0
NROrb= 54 NOA= 1 NOB= 0 NVA= 53 NVB= 54
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.3185073827D-10
Leave Link 801 at Fri Mar 29 12:48:45 2019, MaxMem= 33554432 cpu: 0.7
(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= 33218956
LASXX= 9814 LTotXX= 9814 LenRXX= 9814
LTotAB= 10709 MaxLAS= 134190 LenRXY= 134190
NonZer= 147798 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 864900
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = -0.3185073827D-10 EUMP2 = -0.74326951283361D+01
Leave Link 804 at Fri Mar 29 12:48:46 2019, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
Illegal file or unit passed to FileIO.
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140230298843032
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 6356992 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4428773 4390912 5308416 4128768 4915200 4129183
End 4456448 4420639 6356992 4129183 4915447 4138582
End1 4456448 4420639 6356992 4129183 4915447 4138582
Wr Pntr 4428773 4390912 5308416 4128768 4915200 4138582
Rd Pntr 4429213 4390912 5308416 4129183 4915447 4138582
Length 27675 29727 1048576 415 247 9399
Number 16 25 30 110 201 203
Base 4915447 3997696 4194304 4063232 4128768 4915200
End 4925909 3997749 4194357 4063285 4138582 5049390
End1 4925909 4063232 4259840 4128768 4194304 5111808
Wr Pntr 4915447 3997696 4194357 4063232 4128768 4915200
Rd Pntr 4925909 3997749 4194357 4063232 4128768 4915200
Length 10462 53 53 53 9814 134190
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725083 983044 1048598 2621470 2819588
End1 524288 786432 1048576 1114112 2686976 2883584
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
Length 1000 4187 4 22 30 1540
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2758672 2691596 3014711 2953740 2424842 1638435
End1 2818048 2752512 3080192 3014656 2490368 1703936
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Length 6160 4620 55 4620 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145838 3080302 3345361 3410897 3474948 3540484
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145838 3080192 3342336 3407872 3473408 3538944
Length 110 110 3025 3025 1540 1540
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3737092 3212804 3802628 3868164 3935185 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3802628 3868164 3932160 4456448
Length 1540 1540 1540 1540 3025 28
Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587630 4658996 4721508 1376294 1245205 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587628 4653056 4718592 1376256 1245184 1900544
Length 110 5940 2916 38 21 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4325376
End 1441793 1185754 3604535 3670071 2163408 4325378
End1 1507328 1245184 3670016 3735552 2228224 4390912
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Length 1 6106 55 55 720 2
Number 571 577 579 580 581 582
Base 4427233 2097152 1310720 1769472 1835008 2031616
End 4428773 2097204 1310728 1770472 1836080 2031781
End1 4428773 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4427233 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4427233 2097152 1310720 1769472 1835008 2031616
Length 1540 52 8 1000 1072 165
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5242880 2490368 2555904
End 1966082 2228230 786434 5243950 2490369 2555905
End1 2031616 2293760 851968 5308416 2555904 2621440
Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904
Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4521984 2293760 4420639 1703936 1114112
End 3276910 4522092 2293957 4427233 1704262 1114153
End1 3342336 4587520 2359296 4427233 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4420639 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4427233 1703936 1114112
Length 110 108 197 6594 326 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2886609 4784236 2359355 1572870 4849676 4265890
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849676 4259840
Length 3025 108 59 6 12 6050
Number 761 989 991 992 993 994
Base 1507328 524288 655360 589824 393216 65536
End 1507329 544288 661922 589833 393416 65566
End1 1572864 589824 720896 655360 458752 131072
Wr Pntr 1507328 524288 655360 589824 393216 65536
Rd Pntr 1507328 524288 655360 589824 393216 65536
Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001
Base 327680 196608 262144 131072 851968 5111808
End 327700 196808 262236 131272 954472 5111879
End1 393216 262144 327680 196608 983040 5177344
Wr Pntr 327680 196608 262144 131272 851968 5111808
Rd Pntr 327680 196608 262144 131272 851968 5111808
Length 20 200 92 200 102504 71
Number 2999
Base 5177344
End 5177397
End1 5242880
Wr Pntr 5177397
Rd Pntr 5177397
Length 53
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 131072 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 75550 65536 65766 72470 74010 65876
End 131072 65566 65876 74010 75550 72470
End1 131072 65566 65876 74010 75550 72470
Wr Pntr 75550 65536 65766 72470 74010 65876
Rd Pntr 75550 65536 65766 72470 74010 65876
Length 55522 30 110 1540 1540 6594
Number 998
Base 65566
End 65766
End1 65766
Wr Pntr 65566
Rd Pntr 65566
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
defal = T LstWrd = 131072 FType=2 FMxFil=10000
Number 0
Base 65536
End 131072
End1 131072
Wr Pntr 65536
Rd Pntr 65536
Length 65536
Error termination in NtrErr:
NtrErr Called from FileIO.

2
G09/Large_core/Atoms/vqz/Mg.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,1
Mg

8
G09/Large_core/Atoms/vqz/Mg.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,1
Mg

2735
G09/Large_core/Atoms/vqz/Mg.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Large_core/Atoms/vqz/N.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,4
N

8
G09/Large_core/Atoms/vqz/N.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,4
N

2421
G09/Large_core/Atoms/vqz/N.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Large_core/Atoms/vqz/Na.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
Na

8
G09/Large_core/Atoms/vqz/Na.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,2
Na

651
G09/Large_core/Atoms/vqz/Na.out Normal file
View File

@ -0,0 +1,651 @@
Entering Gaussian System, Link 0=g09
Input=Na.inp
Output=Na.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42177/Gau-43857.inp" -scrdir="/mnt/beegfs/tmpdir/42177/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43858.
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
29-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 Fri Mar 29 12:50:08 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Na
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 23
AtmWgt= 22.9897697
NucSpn= 3
AtZEff= 0.0000000
NQMom= 10.4000000
NMagM= 2.2175200
AtZNuc= 11.0000000
Leave Link 101 at Fri Mar 29 12:50:08 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 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Na(2)
Framework group OH[O(Na)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Fri Mar 29 12:50:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 19 primitive shells out of 78 were deleted.
AO basis set (Overlap normalization):
Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1224000000D+07 0.4792154615D-05
0.1832000000D+06 0.3726449110D-04
0.4170000000D+05 0.1959625193D-03
0.1181000000D+05 0.8272533864D-03
0.3853000000D+04 0.3004534110D-02
0.1391000000D+04 0.9709681090D-02
0.5425000000D+03 0.2825320047D-01
0.2249000000D+03 0.7325825461D-01
0.9793000000D+02 0.1630236825D+00
0.4431000000D+02 0.2889714955D+00
0.2065000000D+02 0.3472702117D+00
0.9729000000D+01 0.2072685447D+00
0.4228000000D+01 0.3243841434D-01
0.1969000000D+01 -0.2078943327D-02
Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1391000000D+04 -0.1292936994D-04
0.5425000000D+03 -0.1569396951D-03
0.2249000000D+03 -0.1036932547D-02
0.9793000000D+02 -0.5664146644D-02
0.4431000000D+02 -0.2308541221D-01
0.2065000000D+02 -0.6971154192D-01
0.9729000000D+01 -0.8872047596D-01
0.4228000000D+01 0.1294285087D+00
0.1969000000D+01 0.4857555646D+00
0.8890000000D+00 0.5097058170D+00
Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2249000000D+03 -0.6495730902D-04
0.4431000000D+02 -0.4938264843D-03
0.2065000000D+02 0.7905361298D-03
0.9729000000D+01 0.4544575310D-03
0.4228000000D+01 -0.3389220819D-02
0.1969000000D+01 -0.6468630557D-01
0.8890000000D+00 -0.2384808502D+00
0.3964000000D+00 -0.7327577487D+00
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.6993000000D-01 0.1000000000D+01
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.3289000000D-01 0.1000000000D+01
Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.1612000000D-01 0.1000000000D+01
Atom Na1 Shell 7 P 8 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.4134000000D+03 0.9089668641D-03
0.9798000000D+02 0.7423195038D-02
0.3137000000D+02 0.3576976302D-01
0.1162000000D+02 0.1185485157D+00
0.4671000000D+01 0.2614016144D+00
0.1918000000D+01 0.3782175436D+00
0.7775000000D+00 0.3336340335D+00
0.3013000000D+00 0.1179636479D+00
Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.3137000000D+02 -0.5013659002D-03
0.1162000000D+02 -0.9915860749D-02
0.4671000000D+01 -0.3270899287D-01
0.1918000000D+01 -0.7693337050D-01
0.7775000000D+00 -0.2098547354D+00
0.3013000000D+00 -0.1513205067D+01
0.2275000000D+00 0.2482583570D+01
Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.7527000000D-01 0.1000000000D+01
Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.3126000000D-01 0.1000000000D+01
Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.1342000000D-01 0.1000000000D+01
Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.1538000000D+00 0.1000000000D+01
Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.8650000000D-01 0.1000000000D+01
Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.4870000000D-01 0.1000000000D+01
Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
0.1912000000D+00 0.1000000000D+01
Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
0.1036000000D+00 0.1000000000D+01
Atom Na1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000
0.1722000000D+00 0.1000000000D+01
There are 21 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
There are 15 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 9 symmetry adapted basis functions of B2U symmetry.
There are 9 symmetry adapted basis functions of B3U symmetry.
59 basis functions, 142 primitive gaussians, 74 cartesian basis functions
6 alpha electrons 5 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Mar 29 12:50:10 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= 59 RedAO= T EigKep= 3.46D-02 NBF= 15 5 5 5 2 9 9 9
NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9
Leave Link 302 at Fri Mar 29 12:50:10 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 12:50:10 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -161.636070252601
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
(T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U)
(A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
(EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U)
(A2U) (T1U) (T1U) (T1U) (A1G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Fri Mar 29 12:50:11 2019, MaxMem= 33554432 cpu: 0.3
(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=6183237.
IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763
LenX= 33102763 LenY= 33096846
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -161.846043074585
DIIS: error= 6.56D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -161.846043074585 IErMin= 1 ErrMin= 6.56D-02
ErrMax= 6.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-02 BMatP= 3.29D-02
IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.090 Goal= None Shift= 0.000
GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=2.23D-03 MaxDP=7.54D-02 OVMax= 2.33D-02
Cycle 2 Pass 1 IDiag 1:
E= -161.849130734772 Delta-E= -0.003087660187 Rises=F Damp=T
DIIS: error= 4.91D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -161.849130734772 IErMin= 2 ErrMin= 4.91D-02
ErrMax= 4.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 3.29D-02
IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-01
Coeff-Com: -0.298D+01 0.398D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.152D+01 0.252D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=1.89D-03 MaxDP=5.55D-02 DE=-3.09D-03 OVMax= 2.43D-02
Cycle 3 Pass 1 IDiag 1:
E= -161.858580382914 Delta-E= -0.009449648141 Rises=F Damp=F
DIIS: error= 2.18D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -161.858580382914 IErMin= 3 ErrMin= 2.18D-03
ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.85D-02
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02
Coeff-Com: -0.134D+01 0.178D+01 0.558D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.131D+01 0.174D+01 0.568D+00
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=7.90D-04 MaxDP=4.56D-02 DE=-9.45D-03 OVMax= 8.41D-03
Cycle 4 Pass 1 IDiag 1:
E= -161.858650171856 Delta-E= -0.000069788942 Rises=F Damp=F
DIIS: error= 1.02D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -161.858650171856 IErMin= 4 ErrMin= 1.02D-03
ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 4.40D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
Coeff-Com: -0.511D+00 0.682D+00-0.749D+00 0.158D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.506D+00 0.675D+00-0.741D+00 0.157D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=6.04D-04 MaxDP=3.75D-02 DE=-6.98D-05 OVMax= 6.34D-03
Cycle 5 Pass 1 IDiag 1:
E= -161.858672744273 Delta-E= -0.000022572418 Rises=F Damp=F
DIIS: error= 3.47D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -161.858672744273 IErMin= 5 ErrMin= 3.47D-04
ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 9.04D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03
Coeff-Com: -0.140D+00 0.188D+00-0.100D+00-0.238D+00 0.129D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.140D+00 0.187D+00-0.100D+00-0.237D+00 0.129D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=2.88D-04 MaxDP=1.83D-02 DE=-2.26D-05 OVMax= 3.17D-03
Cycle 6 Pass 1 IDiag 1:
E= -161.858676181698 Delta-E= -0.000003437424 Rises=F Damp=F
DIIS: error= 9.29D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -161.858676181698 IErMin= 6 ErrMin= 9.29D-05
ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.04D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01
Coeff: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=1.07D-04 MaxDP=6.90D-03 DE=-3.44D-06 OVMax= 1.19D-03
Cycle 7 Pass 1 IDiag 1:
E= -161.858676405937 Delta-E= -0.000000224239 Rises=F Damp=F
DIIS: error= 1.18D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -161.858676405937 IErMin= 7 ErrMin= 1.18D-05
ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.70D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01
Coeff-Com: 0.103D+01
Coeff: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01
Coeff: 0.103D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=1.45D-05 MaxDP=9.35D-04 DE=-2.24D-07 OVMax= 1.57D-04
Cycle 8 Pass 1 IDiag 1:
E= -161.858676410059 Delta-E= -0.000000004122 Rises=F Damp=F
DIIS: error= 1.48D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -161.858676410059 IErMin= 8 ErrMin= 1.48D-06
ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.27D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02
Coeff-Com: -0.789D-01 0.109D+01
Coeff: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02
Coeff: -0.789D-01 0.109D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=1.58D-06 MaxDP=1.02D-04 DE=-4.12D-09 OVMax= 1.72D-05
Cycle 9 Pass 1 IDiag 1:
E= -161.858676410117 Delta-E= -0.000000000059 Rises=F Damp=F
DIIS: error= 3.36D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -161.858676410117 IErMin= 9 ErrMin= 3.36D-08
ErrMax= 3.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-15 BMatP= 1.74D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03
Coeff-Com: 0.844D-03-0.343D-01 0.103D+01
Coeff: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03
Coeff: 0.844D-03-0.343D-01 0.103D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=3.26D-08 MaxDP=2.10D-06 DE=-5.88D-11 OVMax= 3.71D-07
Cycle 10 Pass 1 IDiag 1:
E= -161.858676410118 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.46D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -161.858676410118 IErMin=10 ErrMin= 3.46D-09
ErrMax= 3.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-17 BMatP= 9.38D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04
Coeff-Com: -0.277D-05-0.374D-03-0.428D-01 0.104D+01
Coeff: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04
Coeff: -0.277D-05-0.374D-03-0.428D-01 0.104D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=3.64D-09 MaxDP=2.35D-07 DE=-5.68D-14 OVMax= 4.01D-08
SCF Done: E(ROHF) = -161.858676410 A.U. after 10 cycles
NFock= 10 Conv=0.36D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.618580649570D+02 PE=-3.897332453898D+02 EE= 6.601650402265D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Mar 29 12:50:15 2019, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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 2.43D-04
Largest core mixing into a valence orbital is 6.78D-05
Range of M.O.s used for correlation: 6 59
NBasis= 59 NAE= 6 NBE= 5 NFC= 5 NFV= 0
NROrb= 54 NOA= 1 NOB= 0 NVA= 53 NVB= 54
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.2261462785D-11
Leave Link 801 at Fri Mar 29 12:50:17 2019, MaxMem= 33554432 cpu: 1.0
(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= 33175197
LASXX= 9814 LTotXX= 9814 LenRXX= 9814
LTotAB= 10709 MaxLAS= 149850 LenRXY= 149850
NonZer= 163620 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 880560
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = -0.2261462785D-11 EUMP2 = -0.16185867641012D+03
Leave Link 804 at Fri Mar 29 12:50:19 2019, MaxMem= 33554432 cpu: 2.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 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=6087891.
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
Illegal file or unit passed to FileIO.
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139856564648264
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 6356992 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4390912 4444069 5308416 4128768 4915200 4129183
End 4434669 4456448 6356992 4129183 4915447 4138582
End1 4434669 4456448 6356992 4129183 4915447 4138582
Wr Pntr 4390912 4444069 5308416 4128768 4915200 4138582
Rd Pntr 4391352 4444069 5308416 4129183 4915447 4138582
Length 43757 12379 1048576 415 247 9399
Number 16 25 30 110 201 203
Base 4915447 3997696 4194304 4063232 4128768 4915200
End 4925909 3997749 4194357 4063285 4138582 5065050
End1 4925909 4063232 4259840 4128768 4194304 5111808
Wr Pntr 4915447 3997696 4194357 4063232 4128768 4915200
Rd Pntr 4925909 3997749 4194357 4063232 4128768 4915200
Length 10462 53 53 53 9814 149850
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725089 983044 1048598 2621470 2819818
End1 524288 786432 1048576 1114112 2686976 2883584
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
Length 1000 4193 4 22 30 1770
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2759592 2692286 3014715 2954430 2424842 1638435
End1 2818048 2752512 3080192 3014656 2490368 1703936
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Length 7080 5310 59 5310 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145846 3080310 3345817 3411353 3475178 3540714
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145846 3080192 3342336 3407872 3473408 3538944
Length 118 118 3481 3481 1770 1770
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3737322 3213034 3802858 3868394 3935641 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3802858 3868394 3932160 4456448
Length 1770 1770 1770 1770 3481 28
Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587638 4659428 4721508 1376294 1245205 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587628 4653056 4718592 1376256 1245184 1900544
Length 118 6372 2916 38 21 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4325376
End 1441793 1185754 3604539 3670075 2163504 4325378
End1 1507328 1245184 3670016 3735552 2228224 4390912
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Length 1 6106 59 59 816 2
Number 571 577 579 580 581 582
Base 4442299 2097152 1310720 1769472 1835008 2031616
End 4444069 2097204 1310728 1770536 1836144 2031793
End1 4444069 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4442299 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4442299 2097152 1310720 1769472 1835008 2031616
Length 1770 52 8 1064 1136 177
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5242880 2490368 2555904
End 1966082 2228230 786434 5243950 2490369 2555905
End1 2031616 2293760 851968 5308416 2555904 2621440
Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904
Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4521984 2293760 4434669 1703936 1114112
End 3276918 4522092 2293957 4442299 1704378 1114153
End1 3342336 4587520 2359296 4442299 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4434669 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4442299 1703936 1114112
Length 118 108 197 7630 442 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2887065 4784236 2359355 1572870 4849676 4266802
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849676 4259840
Length 3481 108 59 6 12 6962
Number 761 989 991 992 993 994
Base 1507328 524288 655360 589824 393216 65536
End 1507329 544288 661922 589833 393416 65566
End1 1572864 589824 720896 655360 458752 131072
Wr Pntr 1507328 524288 655360 589824 393216 65536
Rd Pntr 1507328 524288 655360 589824 393216 65536
Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001
Base 327680 196608 262144 131072 851968 5111808
End 327700 196808 262236 131272 954472 5111879
End1 393216 262144 327680 196608 983040 5177344
Wr Pntr 327680 196608 262144 131272 851968 5111808
Rd Pntr 327680 196608 262144 131272 851968 5111808
Length 20 200 92 200 102504 71
Number 2999
Base 5177344
End 5177397
End1 5242880
Wr Pntr 5177397
Rd Pntr 5177397
Length 53
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 131072 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 77054 65536 65766 73514 75284 65884
End 131072 65566 65884 75284 77054 73514
End1 131072 65566 65884 75284 77054 73514
Wr Pntr 77054 65536 65766 73514 75284 65884
Rd Pntr 77054 65536 65766 73514 75284 65884
Length 54018 30 118 1770 1770 7630
Number 998
Base 65566
End 65766
End1 65766
Wr Pntr 65566
Rd Pntr 65566
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
defal = T LstWrd = 131072 FType=2 FMxFil=10000
Number 0
Base 65536
End 131072
End1 131072
Wr Pntr 65536
Rd Pntr 65536
Length 65536
Error termination in NtrErr:
NtrErr Called from FileIO.

2
G09/Large_core/Atoms/vqz/O.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
O

8
G09/Large_core/Atoms/vqz/O.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,3
O

2453
G09/Large_core/Atoms/vqz/O.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Large_core/Atoms/vqz/P.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,4
P

8
G09/Large_core/Atoms/vqz/P.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,4
P

2728
G09/Large_core/Atoms/vqz/P.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Large_core/Atoms/vqz/S.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
S

8
G09/Large_core/Atoms/vqz/S.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,3
S

2743
G09/Large_core/Atoms/vqz/S.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Large_core/Atoms/vqz/Si.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
Si

8
G09/Large_core/Atoms/vqz/Si.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,3
Si

2794
G09/Large_core/Atoms/vqz/Si.out Normal file
View File

File diff suppressed because it is too large Load Diff

4
G09/Large_core/Atoms/vqz/ccsdt_fc_vqz.template Normal file
View File

@ -0,0 +1,4 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2

8
G09/Large_core/Atoms/vqz/create_ezfio.sh Executable file
View File

@ -0,0 +1,8 @@
#! /bin/bash
for OUT in $( ls *.out ); do
MOL=${OUT%.*}
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
done

19
G09/Large_core/Atoms/vqz/create_input.sh Executable file
View File

@ -0,0 +1,19 @@
#! /bin/bash
if [ $# != 1 ]
then
echo "Please provide template file"
fi
if [ $# = 1 ]
then
for XYZ in $( ls *.g09_zmat ); do
MOL=${XYZ%.*}
cat $1 ${MOL}.g09_zmat > ${MOL}.inp
echo >> ${MOL}.inp
echo >> ${MOL}.inp
done
fi

15
G09/Large_core/Atoms/vqz/list_atoms Normal file
View File

@ -0,0 +1,15 @@
list_atom="
Be
Cl
C
F
H
Li
Mg
Na
N
O
P
Si
S
"

10
G09/Large_core/Atoms/vqz/run_g09.sh Executable file
View File

@ -0,0 +1,10 @@
#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

24
G09/Large_core/Atoms/vqz/slurm-42177.out Normal file
View File

@ -0,0 +1,24 @@
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000ab41, rsp 00007ffe1ba32c08, rbp 00007ffe1ba32c30
rsi 000000000000000b, rdi 000000000000ab41, r8 00007f2d29c8f740
r9 0000000000000000, r10 00007ffe1ba32660, r11 0000000000000202
r12 00007ffe1ba33130, r13 000000000238f520, r14 00000000013c5630
r15 00007f2d18fcf570
--- traceback not available
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000ab43, rsp 00007ffc28938d38, rbp 00007ffc28938d60
rsi 000000000000000b, rdi 000000000000ab43, r8 00007f89f9cfd740
r9 0000000000000000, r10 00007ffc289387a0, r11 0000000000000202
r12 00007ffc28939260, r13 000000000238f520, r14 00000000013c5630
r15 00007f89e9263798
--- traceback not available
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000ab52, rsp 00007fff019c7778, rbp 00007fff019c77a0
rsi 000000000000000b, rdi 000000000000ab52, r8 00007f32f5785740
r9 0000000000000000, r10 00007fff019c71e0, r11 0000000000000206
r12 00007fff019c7ca0, r13 000000000238f520, r14 00000000013c5630
r15 00007f32e4daf948
--- traceback not available

9
G09/Molecules/vdz/small_core/BeH.inp Normal file
View File

@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
Be
H,1,RBEH
RBEH=1.34380733

975
G09/Molecules/vdz/small_core/BeH.out Normal file
View File

@ -0,0 +1,975 @@
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/41747/Gau-2530.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2531.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 13:02:49 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 Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.000000
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 Wed Mar 27 13:02:49 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 Wed Mar 27 13:02:49 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 Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -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 Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=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 Wed Mar 27 13:02:50 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
Range of M.O.s used for correlation: 1 19
NBasis= 19 NAE= 3 NBE= 2 NFC= 0 NFV= 0
NROrb= 19 NOA= 3 NOB= 2 NVA= 16 NVB= 17
Singles contribution to E2= -0.1433618062D-03
Leave Link 801 at Wed Mar 27 13:02:51 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= 3 LenV= 33383479
LASXX= 2436 LTotXX= 2436 LenRXX= 2436
LTotAB= 3186 MaxLAS= 11970 LenRXY= 11970
NonZer= 13338 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 735302
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= 33383479
LASXX= 1709 LTotXX= 1709 LenRXX= 7980
LTotAB= 1489 MaxLAS= 7980 LenRXY= 1489
NonZer= 8892 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 730365
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 = 0.7862374596D-03 E2= -0.1288267651D-02
alpha-beta T2 = 0.1264753068D-01 E2= -0.2698234863D-01
beta-beta T2 = 0.6472537815D-05 E2= -0.4246008693D-04
ANorm= 0.1006776995D+01
E2 = -0.2845643817D-01 EUMP2 = -0.15177897491088D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177897491D+02
Leave Link 804 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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)= 0.78001837D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 3.3432480D-03 conv= 1.00D-05.
RLE energy= -0.0280886201
E3= -0.74236735D-02 EROMP3= -0.15185321165D+02
E4(SDQ)= -0.20662257D-02 ROMP4(SDQ)= -0.15187387390D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.28083652E-01 E(Corr)= -15.177524705
NORM(A)= 0.10065638D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 6.2483049D-02 conv= 1.00D-05.
RLE energy= -0.0286591097
DE(Corr)= -0.35412781E-01 E(CORR)= -15.184853834 Delta=-7.33D-03
NORM(A)= 0.10068678D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 5.9497616D-02 conv= 1.00D-05.
RLE energy= -0.0305884532
DE(Corr)= -0.35584313E-01 E(CORR)= -15.185025366 Delta=-1.72D-04
NORM(A)= 0.10080693D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.8963460D-02 conv= 1.00D-05.
RLE energy= -0.0533021354
DE(Corr)= -0.36223544E-01 E(CORR)= -15.185664596 Delta=-6.39D-04
NORM(A)= 0.10374731D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 8.2589113D-02 conv= 1.00D-05.
RLE energy= -0.0477325780
DE(Corr)= -0.43714716E-01 E(CORR)= -15.193155769 Delta=-7.49D-03
NORM(A)= 0.10278081D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.9205831D-02 conv= 1.00D-05.
RLE energy= -0.0390654704
DE(Corr)= -0.41919234E-01 E(CORR)= -15.191360287 Delta= 1.80D-03
NORM(A)= 0.10161362D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 7.8306368D-04 conv= 1.00D-05.
RLE energy= -0.0392775127
DE(Corr)= -0.39117830E-01 E(CORR)= -15.188558883 Delta= 2.80D-03
NORM(A)= 0.10165852D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 8.8013854D-04 conv= 1.00D-05.
RLE energy= -0.0391396039
DE(Corr)= -0.39213119E-01 E(CORR)= -15.188654172 Delta=-9.53D-05
NORM(A)= 0.10162964D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.6886450D-04 conv= 1.00D-05.
RLE energy= -0.0391608049
DE(Corr)= -0.39151348E-01 E(CORR)= -15.188592401 Delta= 6.18D-05
NORM(A)= 0.10163407D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.4138364D-05 conv= 1.00D-05.
RLE energy= -0.0391606196
DE(Corr)= -0.39160697E-01 E(CORR)= -15.188601750 Delta=-9.35D-06
NORM(A)= 0.10163403D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 3.0307670D-06 conv= 1.00D-05.
RLE energy= -0.0391606692
DE(Corr)= -0.39160645E-01 E(CORR)= -15.188601698 Delta= 5.18D-08
NORM(A)= 0.10163404D+01
CI/CC converged in 11 iterations to DelEn= 5.18D-08 Conv= 1.00D-07 ErrA1= 3.03D-06 Conv= 1.00D-05
Largest amplitude= 4.01D-02
Time for triples= 1.43 seconds.
T4(CCSD)= -0.41764780D-03
T5(CCSD)= -0.40713747D-05
CCSD(T)= -0.15189023417D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 2.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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 Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Be1H1(2)\LOOS\27-Mar-20
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G
2\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1
494411\MP2=-15.1778975\MP3=-15.1853212\PUHF=-15.1494411\PMP2-0=-15.177
8975\MP4SDQ=-15.1873874\CCSD=-15.1886017\CCSD(T)=-15.1890234\RMSD=1.26
6e-10\PG=C*V [C*(H1Be1)]\\@
THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT;
MORE BEAUTIFUL THAN IT IS USEFUL;
IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED.
-- THOREAU
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 Wed Mar 27 13:02:59 2019.

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0,2
Be
H,1,RBEH
RBEH=1.34380733

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G09/Molecules/vdz/small_core/C2H2.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

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G09/Molecules/vdz/small_core/C2H2.xyz Normal file
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0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

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G09/Molecules/vdz/small_core/C2H4.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

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0,1
C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

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C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

9
G09/Molecules/vdz/small_core/CH.inp Normal file
View File

@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
C
H,1,RCH
RCH=1.13062603

939
G09/Molecules/vdz/small_core/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/41747/Gau-2624.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2625.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 13:21:16 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 Wed Mar 27 13:21:16 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
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 Wed Mar 27 13:21:16 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 Wed Mar 27 13:21:17 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= 7.81D-02 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Wed Mar 27 13:21:17 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 13:21:17 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 Wed Mar 27 13:21:17 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 Wed Mar 27 13:21:17 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
Range of M.O.s used for correlation: 1 19
NBasis= 19 NAE= 4 NBE= 3 NFC= 0 NFV= 0
NROrb= 19 NOA= 4 NOB= 3 NVA= 15 NVB= 16
Singles contribution to E2= -0.2531554730D-02
Leave Link 801 at Wed Mar 27 13:21:18 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33383648
LASXX= 3003 LTotXX= 3003 LenRXX= 3003
LTotAB= 3946 MaxLAS= 15960 LenRXY= 15960
NonZer= 17784 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 739859
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= 33383648
LASXX= 2436 LTotXX= 2436 LenRXX= 11970
LTotAB= 1944 MaxLAS= 11970 LenRXY= 1944
NonZer= 13338 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 734810
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 = 0.3401827385D-02 E2= -0.9394977315D-02
alpha-beta T2 = 0.2724283242D-01 E2= -0.7070963002D-01
beta-beta T2 = 0.8921879631D-03 E2= -0.2540311019D-02
ANorm= 0.1016326947D+01
E2 = -0.8517647308D-01 EUMP2 = -0.38353866376214D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38353866376D+02
Leave Link 804 at Wed Mar 27 13:21:18 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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)= 0.20461867D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1584617D-02 conv= 1.00D-05.
RLE energy= -0.0836616507
E3= -0.18922121D-01 EROMP3= -0.38372788497D+02
E4(SDQ)= -0.43597246D-02 ROMP4(SDQ)= -0.38377148222D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.83632749E-01 E(Corr)= -38.352322652
NORM(A)= 0.10156600D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.3832993D-01 conv= 1.00D-05.
RLE energy= -0.0852663183
DE(Corr)= -0.10219450 E(CORR)= -38.370884401 Delta=-1.86D-02
NORM(A)= 0.10163434D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.3070912D-01 conv= 1.00D-05.
RLE energy= -0.0912682953
DE(Corr)= -0.10263203 E(CORR)= -38.371321933 Delta=-4.38D-04
NORM(A)= 0.10194032D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0080870D-01 conv= 1.00D-05.
RLE energy= -0.1044781624
DE(Corr)= -0.10454543 E(CORR)= -38.373235330 Delta=-1.91D-03
NORM(A)= 0.10282640D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.3005698D-02 conv= 1.00D-05.
RLE energy= -0.1089733789
DE(Corr)= -0.10881442 E(CORR)= -38.377504326 Delta=-4.27D-03
NORM(A)= 0.10319891D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 9.6229715D-03 conv= 1.00D-05.
RLE energy= -0.1107898537
DE(Corr)= -0.11023031 E(CORR)= -38.378920214 Delta=-1.42D-03
NORM(A)= 0.10335952D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.0476028D-04 conv= 1.00D-05.
RLE energy= -0.1108003378
DE(Corr)= -0.11080000 E(CORR)= -38.379489907 Delta=-5.70D-04
NORM(A)= 0.10336135D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.0959029D-04 conv= 1.00D-05.
RLE energy= -0.1108051502
DE(Corr)= -0.11080149 E(CORR)= -38.379491390 Delta=-1.48D-06
NORM(A)= 0.10336253D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.7711933D-05 conv= 1.00D-05.
RLE energy= -0.1108049102
DE(Corr)= -0.11080476 E(CORR)= -38.379494668 Delta=-3.28D-06
NORM(A)= 0.10336260D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.4189377D-05 conv= 1.00D-05.
RLE energy= -0.1108045787
DE(Corr)= -0.11080472 E(CORR)= -38.379494620 Delta= 4.84D-08
NORM(A)= 0.10336258D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.0873701D-06 conv= 1.00D-05.
RLE energy= -0.1108045452
DE(Corr)= -0.11080460 E(CORR)= -38.379494503 Delta= 1.17D-07
NORM(A)= 0.10336257D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.2903149D-06 conv= 1.00D-05.
RLE energy= -0.1108045421
DE(Corr)= -0.11080455 E(CORR)= -38.379494452 Delta= 5.08D-08
NORM(A)= 0.10336256D+01
CI/CC converged in 12 iterations to DelEn= 5.08D-08 Conv= 1.00D-07 ErrA1= 2.29D-06 Conv= 1.00D-05
Largest amplitude= 9.92D-02
Time for triples= 1.65 seconds.
T4(CCSD)= -0.19123060D-02
T5(CCSD)= -0.13381867D-05
CCSD(T)= -0.38381408096D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 13:21:25 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) (?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 Wed Mar 27 13:21:25 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H1(2)\LOOS\27-Mar-201
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2
\\0,2\C\H,1,1.13062603\\Version=ES64L-G09RevD.01\HF=-38.2686899\MP2=-3
8.3538664\MP3=-38.3727885\PUHF=-38.2686899\PMP2-0=-38.3538664\MP4SDQ=-
38.3771482\CCSD=-38.3794945\CCSD(T)=-38.3814081\RMSD=8.305e-09\PG=C*V
[C*(H1C1)]\\@
MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS.
RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM.
I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS.
Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 13:21:25 2019.

5
G09/Molecules/vdz/small_core/CH.xyz Normal file
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0,2
C
H,1,RCH
RCH=1.13062603

11
G09/Molecules/vdz/small_core/CH2_1A1.inp Normal file
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@ -0,0 +1,11 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

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G09/Molecules/vdz/small_core/CH2_1A1.xyz Normal file
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@ -0,0 +1,7 @@
0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

11
G09/Molecules/vdz/small_core/CH2_3B1.inp Normal file
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@ -0,0 +1,11 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

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G09/Molecules/vdz/small_core/CH2_3B1.xyz Normal file
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0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

11
G09/Molecules/vdz/small_core/CH3.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

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G09/Molecules/vdz/small_core/CH3.out Normal file
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G09/Molecules/vdz/small_core/CH3.xyz Normal file
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0,2
C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

14
G09/Molecules/vdz/small_core/CH3Cl.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
Cl,1,CCl
H,1,CH,2,HCCl
H,1,CH,2,HCCl,3,120.,0
H,1,CH,2,HCCl,3,240.,0
CCl=1.79885648
CH=1.08881113
HCCl=108.3077969

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G09/Molecules/vdz/small_core/CH3Cl.xyz Normal file
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@ -0,0 +1,10 @@
0,1
C
Cl,1,CCl
H,1,CH,2,HCCl
H,1,CH,2,HCCl,3,120.,0
H,1,CH,2,HCCl,3,240.,0
CCl=1.79885648
CH=1.08881113
HCCl=108.3077969

21
G09/Molecules/vdz/small_core/CH3SH.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

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G09/Molecules/vdz/small_core/CH3SH.xyz Normal file
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@ -0,0 +1,17 @@
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

12
G09/Molecules/vdz/small_core/CH4.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
H,1,RCH
H,1,RCH,2,109.47122063
H,1,RCH,2,109.47122063,3,109.47122063,1
H,1,RCH,2,109.47122063,3,109.47122063,-1
RCH=1.09185419

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G09/Molecules/vdz/small_core/CH4.xyz Normal file
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@ -0,0 +1,8 @@
0,1
C
H,1,RCH
H,1,RCH,2,109.47122063
H,1,RCH,2,109.47122063,3,109.47122063,1
H,1,RCH,2,109.47122063,3,109.47122063,-1
RCH=1.09185419

21
G09/Molecules/vdz/small_core/CH4O.inp Normal file
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@ -0,0 +1,21 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

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G09/Molecules/vdz/small_core/CH4O.xyz Normal file
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@ -0,0 +1,17 @@
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

9
G09/Molecules/vdz/small_core/CN.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
C
N,1,R
R=1.16945125

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G09/Molecules/vdz/small_core/CN.xyz Normal file
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0,2
C
N,1,R
R=1.16945125

9
G09/Molecules/vdz/small_core/CO.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
O
C,1,RCO
RCO=1.1309114

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G09/Molecules/vdz/small_core/CO.xyz Normal file
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0,1
O
C,1,RCO
RCO=1.1309114

11
G09/Molecules/vdz/small_core/CO2.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
O,1,R
X,1,1.,2,90.
O,1,R,3,90.,2,180.,0
R=1.16287946

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G09/Molecules/vdz/small_core/CO2.xyz Normal file
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0,1
C
O,1,R
X,1,1.,2,90.
O,1,R,3,90.,2,180.,0
R=1.16287946

9
G09/Molecules/vdz/small_core/CS.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
S,1,CS
CS=1.54093216

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G09/Molecules/vdz/small_core/CS.xyz Normal file
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0,1
C
S,1,CS
CS=1.54093216

9
G09/Molecules/vdz/small_core/Cl2.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
Cl
Cl,1,R
R=2.01648224

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G09/Molecules/vdz/small_core/Cl2.xyz Normal file
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0,1
Cl
Cl,1,R
R=2.01648224

9
G09/Molecules/vdz/small_core/ClF.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
F
Cl,1,R1
R1=1.64275079

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G09/Molecules/vdz/small_core/ClF.xyz Normal file
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0,1
F
Cl,1,R1
R1=1.64275079

9
G09/Molecules/vdz/small_core/ClO.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
Cl
O,1,R
R=1.59262773

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