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srDFT_G2/G09/Mixed_core/Molecules/vdz/BeH.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=BeH.inp
Output=BeH.out
updated data
2019-04-09 14:51:49 +02:00
AtFile(1): Be.gbs
AtFile(1): H.gbs
Mixed core
2019-04-01 12:09:35 +02:00
Initial command:
updated data
2019-04-09 14:51:49 +02:00
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8799.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8800.
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
9-Apr-2019
Mixed core
2019-04-01 12:09:35 +02:00
******************************************
updated data
2019-04-09 14:51:49 +02:00
---------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
---------------------------------------------------------
Mixed core
2019-04-01 12:09:35 +02:00
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
updated data
2019-04-09 14:51:49 +02:00
3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
Mixed core
2019-04-01 12:09:35 +02:00
4//1;
5/5=2,38=5/2;
updated G09 data
2019-04-02 11:16:28 +02:00
8/5=-1,6=4,9=120000,10=3/1,4;
Mixed core
2019-04-01 12:09:35 +02:00
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
updated data
2019-04-09 14:51:49 +02:00
Leave Link 1 at Tue Apr 9 11:26:37 2019, MaxMem= 0 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(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
updated data
2019-04-09 14:51:49 +02:00
Leave Link 101 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(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
updated data
2019-04-09 14:51:49 +02:00
Leave Link 202 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
updated data
2019-04-09 14:51:49 +02:00
General basis read from cards: (5D, 7F)
Centers: 1
S 8 1.00
Exponent= 2.9400000000D+03 Coefficients= 6.8000000000D-04
Exponent= 4.4120000000D+02 Coefficients= 5.2360000000D-03
Exponent= 1.0050000000D+02 Coefficients= 2.6606000000D-02
Exponent= 2.8430000000D+01 Coefficients= 9.9993000000D-02
Exponent= 9.1690000000D+00 Coefficients= 2.6970200000D-01
Exponent= 3.1960000000D+00 Coefficients= 4.5146900000D-01
Exponent= 1.1590000000D+00 Coefficients= 2.9507400000D-01
Exponent= 1.8110000000D-01 Coefficients= 1.2587000000D-02
S 8 1.00
Exponent= 2.9400000000D+03 Coefficients= -1.2300000000D-04
Exponent= 4.4120000000D+02 Coefficients= -9.6600000000D-04
Exponent= 1.0050000000D+02 Coefficients= -4.8310000000D-03
Exponent= 2.8430000000D+01 Coefficients= -1.9314000000D-02
Exponent= 9.1690000000D+00 Coefficients= -5.3280000000D-02
Exponent= 3.1960000000D+00 Coefficients= -1.2072300000D-01
Exponent= 1.1590000000D+00 Coefficients= -1.3343500000D-01
Exponent= 1.8110000000D-01 Coefficients= 5.3076700000D-01
S 1 1.00
Exponent= 5.8900000000D-02 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 1.8600000000D+00 Coefficients= 1.0000000000D+00
P 3 1.00
Exponent= 3.6190000000D+00 Coefficients= 2.9111000000D-02
Exponent= 7.1100000000D-01 Coefficients= 1.6936500000D-01
Exponent= 1.9510000000D-01 Coefficients= 5.1345800000D-01
P 1 1.00
Exponent= 6.0180000000D-02 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 6.1630000000D+00 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 2.3800000000D-01 Coefficients= 1.0000000000D+00
****
Centers: 2
S 3 1.00
Exponent= 1.3010000000D+01 Coefficients= 1.9685000000D-02
Exponent= 1.9620000000D+00 Coefficients= 1.3797700000D-01
Exponent= 4.4460000000D-01 Coefficients= 4.7814800000D-01
S 1 1.00
Exponent= 1.2200000000D-01 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 7.2700000000D-01 Coefficients= 1.0000000000D+00
****
Mixed core
2019-04-01 12:09:35 +02:00
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
updated data
2019-04-09 14:51:49 +02:00
Ernie: 2 primitive shells out of 29 were deleted.
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813
0.1860000000D+01 0.1000000000D+01
Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813
Mixed core
2019-04-01 12:09:35 +02:00
0.3619000000D+01 0.4556067900D-01
0.7110000000D+00 0.2650676513D+00
0.1951000000D+00 0.8035964108D+00
updated data
2019-04-09 14:51:49 +02:00
Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813
Mixed core
2019-04-01 12:09:35 +02:00
0.6018000000D-01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813
0.6163000000D+01 0.1000000000D+01
Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813
Mixed core
2019-04-01 12:09:35 +02:00
0.2380000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.031542263251
Mixed core
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0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.031542263251
Mixed core
2019-04-01 12:09:35 +02:00
0.1220000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.031542263251
Mixed core
2019-04-01 12:09:35 +02:00
0.7270000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
There are 13 symmetry adapted cartesian basis functions of A1 symmetry.
Mixed core
2019-04-01 12:09:35 +02:00
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
updated data
2019-04-09 14:51:49 +02:00
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 12 symmetry adapted basis functions of A1 symmetry.
Mixed core
2019-04-01 12:09:35 +02:00
There are 1 symmetry adapted basis functions of A2 symmetry.
updated data
2019-04-09 14:51:49 +02:00
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
23 basis functions, 44 primitive gaussians, 24 cartesian basis functions
Mixed core
2019-04-01 12:09:35 +02:00
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.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 301 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
NBasis= 23 RedAO= T EigKep= 7.36D-02 NBF= 12 1 5 5
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5
Leave Link 302 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 303 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
Harris En= -15.1086052707257
Mixed core
2019-04-01 12:09:35 +02:00
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)
updated data
2019-04-09 14:51:49 +02:00
(DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
Mixed core
2019-04-01 12:09:35 +02:00
The electronic state of the initial guess is 2-SG.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 401 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=890660.
IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451
LenX= 33510451 LenY= 33509434
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Mixed core
2019-04-01 12:09:35 +02:00
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1340033602511
DIIS: error= 4.04D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -15.1340033602511 IErMin= 1 ErrMin= 4.04D-02
ErrMax= 4.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 2.44D-02
IDIUse=3 WtCom= 5.96D-01 WtEn= 4.04D-01
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
RMSDP=9.63D-03 MaxDP=1.63D-01 OVMax= 1.23D-01
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 2 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1406863186508 Delta-E= -0.006682958400 Rises=F Damp=T
DIIS: error= 2.05D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -15.1406863186508 IErMin= 2 ErrMin= 2.05D-02
ErrMax= 2.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 2.44D-02
IDIUse=3 WtCom= 7.95D-01 WtEn= 2.05D-01
Coeff-Com: -0.907D+00 0.191D+01
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: -0.721D+00 0.172D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.131 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=5.39D-03 MaxDP=6.91D-02 DE=-6.68D-03 OVMax= 7.67D-02
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 3 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1477302364917 Delta-E= -0.007043917841 Rises=F Damp=F
DIIS: error= 7.39D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -15.1477302364917 IErMin= 3 ErrMin= 7.39D-03
ErrMax= 7.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-04 BMatP= 6.07D-03
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.39D-02
Coeff-Com: -0.486D+00 0.923D+00 0.564D+00
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: -0.451D+00 0.855D+00 0.596D+00
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.134 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=4.82D-03 MaxDP=8.74D-02 DE=-7.04D-03 OVMax= 4.32D-02
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 4 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1492192812562 Delta-E= -0.001489044765 Rises=F Damp=F
DIIS: error= 4.00D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -15.1492192812562 IErMin= 4 ErrMin= 4.00D-03
ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 6.07D-04
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02
Coeff-Com: -0.235D+00 0.452D+00-0.136D+00 0.919D+00
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: -0.226D+00 0.434D+00-0.130D+00 0.922D+00
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.134 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.47D-03 MaxDP=2.64D-02 DE=-1.49D-03 OVMax= 1.61D-02
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 5 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1494956569233 Delta-E= -0.000276375667 Rises=F Damp=F
DIIS: error= 2.13D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -15.1494956569233 IErMin= 5 ErrMin= 2.13D-03
ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 1.30D-04
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02
Coeff-Com: 0.155D-01-0.285D-01 0.359D-02-0.122D+01 0.223D+01
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: 0.152D-01-0.279D-01 0.351D-02-0.119D+01 0.220D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.135 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.74D-03 MaxDP=3.02D-02 DE=-2.76D-04 OVMax= 1.93D-02
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 6 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1496017363640 Delta-E= -0.000106079441 Rises=F Damp=F
DIIS: error= 1.31D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -15.1496017363640 IErMin= 6 ErrMin= 1.31D-04
ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.62D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
Coeff-Com: 0.227D-02-0.477D-02 0.124D-01 0.336D-02 0.379D-02 0.983D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.227D-02-0.476D-02 0.124D-01 0.336D-02 0.379D-02 0.983D+00
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.135 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.20D-04 MaxDP=2.00D-03 DE=-1.06D-04 OVMax= 1.20D-03
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 7 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1496023149101 Delta-E= -0.000000578546 Rises=F Damp=F
DIIS: error= 1.70D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -15.1496023149101 IErMin= 7 ErrMin= 1.70D-05
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.85D-07
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: 0.177D-03-0.256D-03-0.448D-02 0.375D-01-0.584D-01-0.198D+00
Coeff-Com: 0.122D+01
Coeff: 0.177D-03-0.256D-03-0.448D-02 0.375D-01-0.584D-01-0.198D+00
Coeff: 0.122D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.135 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.07D-05 MaxDP=1.63D-04 DE=-5.79D-07 OVMax= 1.28D-04
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 8 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1496023226787 Delta-E= -0.000000007769 Rises=F Damp=F
DIIS: error= 8.51D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -15.1496023226787 IErMin= 8 ErrMin= 8.51D-07
ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.39D-09
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: -0.446D-04 0.756D-04 0.594D-03-0.455D-02 0.595D-02 0.158D-01
Coeff-Com: -0.267D+00 0.125D+01
Coeff: -0.446D-04 0.756D-04 0.594D-03-0.455D-02 0.595D-02 0.158D-01
Coeff: -0.267D+00 0.125D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.135 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=9.72D-07 MaxDP=9.90D-06 DE=-7.77D-09 OVMax= 1.11D-05
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 9 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1496023227360 Delta-E= -0.000000000057 Rises=F Damp=F
DIIS: error= 2.93D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -15.1496023227360 IErMin= 9 ErrMin= 2.93D-07
ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 1.38D-11
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: 0.102D-04-0.185D-04-0.827D-04 0.835D-03-0.124D-02-0.256D-03
Coeff-Com: 0.404D-01-0.191D+00 0.115D+01
Coeff: 0.102D-04-0.185D-04-0.827D-04 0.835D-03-0.124D-02-0.256D-03
Coeff: 0.404D-01-0.191D+00 0.115D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.135 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=3.09D-07 MaxDP=5.26D-06 DE=-5.73D-11 OVMax= 3.30D-06
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 10 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1496023227384 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 7.72D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -15.1496023227384 IErMin=10 ErrMin= 7.72D-08
ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-14 BMatP= 8.04D-13
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: 0.961D-06-0.205D-05 0.119D-04-0.605D-04 0.125D-03 0.316D-03
Coeff-Com: -0.368D-02 0.885D-02-0.148D+00 0.114D+01
Coeff: 0.961D-06-0.205D-05 0.119D-04-0.605D-04 0.125D-03 0.316D-03
Coeff: -0.368D-02 0.885D-02-0.148D+00 0.114D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.135 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=5.59D-08 MaxDP=9.00D-07 DE=-2.41D-12 OVMax= 6.23D-07
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 11 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1496023227386 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 7.40D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -15.1496023227386 IErMin=11 ErrMin= 7.40D-09
ErrMax= 7.40D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-16 BMatP= 5.18D-14
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: 0.302D-07-0.583D-07 0.164D-06 0.196D-05-0.266D-05 0.146D-04
Coeff-Com: -0.249D-03 0.486D-03-0.264D-02-0.382D-01 0.104D+01
Coeff: 0.302D-07-0.583D-07 0.164D-06 0.196D-05-0.266D-05 0.146D-04
Coeff: -0.249D-03 0.486D-03-0.264D-02-0.382D-01 0.104D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.135 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=5.19D-09 MaxDP=8.12D-08 DE=-1.49D-13 OVMax= 6.00D-08
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
SCF Done: E(ROHF) = -15.1496023227 A.U. after 11 cycles
NFock= 11 Conv=0.52D-08 -V/T= 2.0009
Mixed core
2019-04-01 12:09:35 +02:00
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
updated data
2019-04-09 14:51:49 +02:00
KE= 1.513650590052D+01 PE=-3.791180738895D+01 EE= 6.050541189469D+00
Mixed core
2019-04-01 12:09:35 +02:00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
updated data
2019-04-09 14:51:49 +02:00
Leave Link 502 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.2
Mixed core
2019-04-01 12:09:35 +02:00
(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
updated data
2019-04-09 14:51:49 +02:00
Range of M.O.s used for correlation: 1 23
NBasis= 23 NAE= 3 NBE= 2 NFC= 0 NFV= 0
NROrb= 23 NOA= 3 NOB= 2 NVA= 20 NVB= 21
Singles contribution to E2= -0.1500383508D-03
Leave Link 801 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
updated data
2019-04-09 14:51:49 +02:00
ModeAB= 2 MOrb= 3 LenV= 33379494
LASXX= 4557 LTotXX= 4557 LenRXX= 4557
LTotAB= 5658 MaxLAS= 20700 LenRXY= 20700
NonZer= 22563 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 746153
Mixed core
2019-04-01 12:09:35 +02:00
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
updated G09 data
2019-04-02 11:16:28 +02:00
JobTyp=1 Pass 1: I= 1 to 3.
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
ModeAB= 2 MOrb= 2 LenV= 33379494
LASXX= 3160 LTotXX= 3160 LenRXX= 13800
LTotAB= 2816 MaxLAS= 13800 LenRXY= 2816
NonZer= 15042 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 737512
Mixed core
2019-04-01 12:09:35 +02:00
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
updated G09 data
2019-04-02 11:16:28 +02:00
JobTyp=2 Pass 1: I= 1 to 2.
Mixed core
2019-04-01 12:09:35 +02:00
(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):
updated data
2019-04-09 14:51:49 +02:00
alpha-alpha T2 = 0.8323118930D-03 E2= -0.1716100007D-02
alpha-beta T2 = 0.1390557096D-01 E2= -0.5724087290D-01
beta-beta T2 = 0.1564996273D-04 E2= -0.1924230398D-03
ANorm= 0.1007429610D+01
E2 = -0.5929943429D-01 EUMP2 = -0.15208901757032D+02
Mixed core
2019-04-01 12:09:35 +02:00
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
updated data
2019-04-09 14:51:49 +02:00
E(PUHF)= -0.15149602323D+02 E(PMP2)= -0.15208901757D+02
Leave Link 804 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.2
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=860851.
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Mixed core
2019-04-01 12:09:35 +02:00
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
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.
updated data
2019-04-09 14:51:49 +02:00
MP4(R+Q)= 0.11012758D-01
Mixed core
2019-04-01 12:09:35 +02:00
Maximum subspace dimension= 5
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 3.7107095D-03 conv= 1.00D-05.
RLE energy= -0.0588650692
E3= -0.10571405D-01 EROMP3= -0.15219473162D+02
E4(SDQ)= -0.23382693D-02 ROMP4(SDQ)= -0.15221811432D+02
Mixed core
2019-04-01 12:09:35 +02:00
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
updated data
2019-04-09 14:51:49 +02:00
DE(Corr)= -0.58861778E-01 E(Corr)= -15.208464100
NORM(A)= 0.10071986D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 2
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 6.6367368D-02 conv= 1.00D-05.
RLE energy= -0.0596979357
DE(Corr)= -0.69328421E-01 E(CORR)= -15.218930743 Delta=-1.05D-02
NORM(A)= 0.10075193D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 3
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 6.3043815D-02 conv= 1.00D-05.
RLE energy= -0.0786209190
DE(Corr)= -0.69528516E-01 E(CORR)= -15.219130839 Delta=-2.00D-04
NORM(A)= 0.10198855D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 4
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 2.4335330D-02 conv= 1.00D-05.
RLE energy= -0.9931012243
DE(Corr)= -0.74560367E-01 E(CORR)= -15.224162690 Delta=-5.03D-03
NORM(A)= 0.48871296D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 5
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 7.4516310D+00 conv= 1.00D-05.
RLE energy= 0.5046123107
DE(Corr)= -0.34550174E-01 E(CORR)= -15.184152496 Delta= 4.00D-02
NORM(A)= 0.27681592D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 6
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.7215441D+00 conv= 1.00D-05.
RLE energy= -0.0745385536
DE(Corr)= 0.16925194 E(CORR)= -14.980350383 Delta= 2.04D-01
NORM(A)= 0.10180403D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 7
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 9.7079409D-03 conv= 1.00D-05.
RLE energy= -0.0731781416
DE(Corr)= -0.73752776E-01 E(CORR)= -15.223355099 Delta=-2.43D-01
NORM(A)= 0.10161935D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 8
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 4.5889075D-03 conv= 1.00D-05.
RLE energy= -0.0725511723
DE(Corr)= -0.73259419E-01 E(CORR)= -15.222861741 Delta= 4.93D-04
NORM(A)= 0.10154164D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 9
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 6.5941586D-03 conv= 1.00D-05.
RLE energy= -0.0725980738
DE(Corr)= -0.73033857E-01 E(CORR)= -15.222636180 Delta= 2.26D-04
NORM(A)= 0.10155322D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 10
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 6.1766888D-03 conv= 1.00D-05.
RLE energy= -0.0733722901
DE(Corr)= -0.73059510E-01 E(CORR)= -15.222661833 Delta=-2.57D-05
NORM(A)= 0.10170242D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 11
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 6.6196688D-04 conv= 1.00D-05.
RLE energy= -0.0734258126
DE(Corr)= -0.73402554E-01 E(CORR)= -15.223004877 Delta=-3.43D-04
NORM(A)= 0.10171487D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.7011341D-04 conv= 1.00D-05.
RLE energy= -0.0734282786
DE(Corr)= -0.73427222E-01 E(CORR)= -15.223029544 Delta=-2.47D-05
NORM(A)= 0.10171530D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 5.2232508D-05 conv= 1.00D-05.
RLE energy= -0.0734280901
DE(Corr)= -0.73428028E-01 E(CORR)= -15.223030351 Delta=-8.06D-07
NORM(A)= 0.10171533D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.6054489D-05 conv= 1.00D-05.
RLE energy= -0.0734279945
DE(Corr)= -0.73427985E-01 E(CORR)= -15.223030308 Delta= 4.25D-08
NORM(A)= 0.10171534D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 5.1408001D-06 conv= 1.00D-05.
RLE energy= -0.0734279801
DE(Corr)= -0.73427963E-01 E(CORR)= -15.223030286 Delta= 2.23D-08
NORM(A)= 0.10171535D+01
CI/CC converged in 15 iterations to DelEn= 2.23D-08 Conv= 1.00D-07 ErrA1= 5.14D-06 Conv= 1.00D-05
Largest amplitude= 3.98D-02
Time for triples= 0.51 seconds.
T4(CCSD)= -0.47604101D-03
T5(CCSD)= -0.76105494D-06
CCSD(T)= -0.15223507088D+02
Mixed core
2019-04-01 12:09:35 +02:00
Discarding MO integrals.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 913 at Tue Apr 9 11:26:45 2019, MaxMem= 33554432 cpu: 2.1
Mixed core
2019-04-01 12:09:35 +02:00
(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)
updated data
2019-04-09 14:51:49 +02:00
(DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
Mixed core
2019-04-01 12:09:35 +02:00
The electronic state is 2-SG.
updated data
2019-04-09 14:51:49 +02:00
Alpha occ. eigenvalues -- -4.71853 -0.48244 -0.30987
Alpha virt. eigenvalues -- 0.04955 0.04955 0.17107 0.26064 0.34340
Alpha virt. eigenvalues -- 0.34340 0.36489 0.61094 0.61094 0.63729
Alpha virt. eigenvalues -- 0.63729 0.67653 1.17734 1.81243 1.81243
Alpha virt. eigenvalues -- 2.27163 8.23423 10.04090 10.04090 10.27684
Mixed core
2019-04-01 12:09:35 +02:00
Molecular Orbital Coefficients:
1 2 3 4 5
O O O V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- -4.71853 -0.48244 -0.30987 0.04955 0.04955
1 1 Be 1S 0.99800 -0.12453 -0.12851 0.00000 0.00000
2 2S 0.01280 0.27374 0.37482 0.00000 0.00000
3 3S -0.00437 0.14705 0.45084 0.00000 0.00000
4 4S 0.00039 -0.00318 0.00196 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.27890 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.27890
7 5PZ 0.00102 -0.24179 0.43365 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.80737 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.80737
10 6PZ -0.00063 -0.04393 0.25777 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00312 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00312
13 7PZ 0.00043 -0.00255 0.00084 0.00000 0.00000
14 8D 0 0.00020 0.03608 0.01961 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00699 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00699
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00170 0.39990 -0.12319 0.00000 0.00000
20 2S 0.00009 0.22909 -0.07558 0.00000 0.00000
21 3PX 0.00000 0.00000 0.00000 0.01073 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.01073
23 3PZ 0.00122 0.02324 -0.00437 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 0.17107 0.26064 0.34340 0.34340 0.36489
1 1 Be 1S 0.01709 -0.13873 0.00000 0.00000 0.06015
2 2S -0.25715 1.51595 0.00000 0.00000 -0.64837
3 3S 1.72379 -1.28675 0.00000 0.00000 -0.62567
4 4S -0.02998 0.14248 0.00000 0.00000 -0.06241
5 5PX 0.00000 0.00000 0.00000 1.20450 0.00000
6 5PY 0.00000 0.00000 1.20450 0.00000 0.00000
7 5PZ 0.07460 0.38213 0.00000 0.00000 1.06077
8 6PX 0.00000 0.00000 0.00000 -0.94227 0.00000
9 6PY 0.00000 0.00000 -0.94227 0.00000 0.00000
10 6PZ -1.61532 -0.65255 0.00000 0.00000 0.07814
11 7PX 0.00000 0.00000 0.00000 -0.00736 0.00000
12 7PY 0.00000 0.00000 -0.00736 0.00000 0.00000
13 7PZ 0.00142 -0.00247 0.00000 0.00000 -0.00859
14 8D 0 0.05638 -0.00078 0.00000 0.00000 0.13996
15 8D+1 0.00000 0.00000 0.00000 0.00962 0.00000
16 8D-1 0.00000 0.00000 0.00962 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.14224 -0.01578 0.00000 0.00000 -0.04574
20 2S -1.70746 -0.27657 0.00000 0.00000 1.64392
21 3PX 0.00000 0.00000 0.00000 0.02251 0.00000
22 3PY 0.00000 0.00000 0.02251 0.00000 0.00000
23 3PZ -0.03219 -0.00609 0.00000 0.00000 -0.01635
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 0.61094 0.61094 0.63729 0.63729 0.67653
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.02316
2 2S 0.00000 0.00000 0.00000 0.00000 -0.25353
3 3S 0.00000 0.00000 0.00000 0.00000 -1.47499
4 4S 0.00000 0.00000 0.00000 0.00000 -0.04039
5 5PX 0.00000 0.00565 0.00000 0.00000 0.00000
6 5PY 0.00565 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.24777
8 6PX 0.00000 -0.00089 0.00000 0.00000 0.00000
9 6PY -0.00089 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.16918
11 7PX 0.00000 -0.00006 0.00000 0.00000 0.00000
12 7PY -0.00006 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00703
14 8D 0 0.00000 0.00000 0.00000 0.00000 -1.01839
15 8D+1 0.00000 0.98612 0.00000 0.00000 0.00000
16 8D-1 0.98612 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 1.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 1.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51060
20 2S 0.00000 0.00000 0.00000 0.00000 2.79436
21 3PX 0.00000 -0.03316 0.00000 0.00000 0.00000
22 3PY -0.03316 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.09481
16 17 18 19 20
V V V V V
Eigenvalues -- 1.17734 1.81243 1.81243 2.27163 8.23423
1 1 Be 1S 0.07297 0.00000 0.00000 0.01671 -2.49777
2 2S -0.31687 0.00000 0.00000 -1.09514 -0.53250
3 3S 0.22559 0.00000 0.00000 -0.49315 0.17277
4 4S -0.02201 0.00000 0.00000 -0.08365 2.73004
5 5PX 0.00000 0.00000 -0.23558 0.00000 0.00000
6 5PY 0.00000 -0.23558 0.00000 0.00000 0.00000
7 5PZ 0.64414 0.00000 0.00000 1.27115 0.10564
8 6PX 0.00000 0.00000 -0.02688 0.00000 0.00000
9 6PY 0.00000 -0.02688 0.00000 0.00000 0.00000
10 6PZ -0.17771 0.00000 0.00000 0.32806 0.05803
11 7PX 0.00000 0.00000 -0.00293 0.00000 0.00000
12 7PY 0.00000 -0.00293 0.00000 0.00000 0.00000
13 7PZ 0.00310 0.00000 0.00000 -0.00814 0.05348
14 8D 0 -0.92534 0.00000 0.00000 -0.80124 -0.10558
15 8D+1 0.00000 0.00000 0.48446 0.00000 0.00000
16 8D-1 0.00000 0.48446 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 1.57065 0.00000 0.00000 0.75680 0.14124
20 2S -0.76342 0.00000 0.00000 1.44155 0.12319
21 3PX 0.00000 0.00000 1.12248 0.00000 0.00000
22 3PY 0.00000 1.12248 0.00000 0.00000 0.00000
23 3PZ -0.14237 0.00000 0.00000 1.38503 0.07742
21 22 23
V V V
Eigenvalues -- 10.04090 10.04090 10.27684
1 1 Be 1S 0.00000 0.00000 0.16302
2 2S 0.00000 0.00000 0.22968
3 3S 0.00000 0.00000 0.17097
4 4S 0.00000 0.00000 -0.17042
5 5PX 0.00000 -0.25830 0.00000
6 5PY -0.25830 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.50573
8 6PX 0.00000 0.12490 0.00000
9 6PY 0.12490 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.01779
11 7PX 0.00000 1.02216 0.00000
12 7PY 1.02216 0.00000 0.00000
13 7PZ 0.00000 0.00000 1.03626
14 8D 0 0.00000 0.00000 0.21433
15 8D+1 0.00000 0.01647 0.00000
16 8D-1 0.01647 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 -0.23205
20 2S 0.00000 0.00000 -0.36779
21 3PX 0.00000 0.04029 0.00000
22 3PY 0.04029 0.00000 0.00000
23 3PZ 0.00000 0.00000 -0.18354
Mixed core
2019-04-01 12:09:35 +02:00
Alpha Density Matrix:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
1 1 Be 1S 1.02802
2 2S -0.06948 0.21558
3 3S -0.08061 0.20918 0.22490
4 4S 0.00053 -0.00013 0.00042 0.00001
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.02460 0.09636 0.15994 0.00162 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.02829 0.08458 0.10976 0.00064 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00064 -0.00038 0.00000 0.00001 0.00000
14 8D 0 -0.00681 0.01723 0.01415 -0.00008 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.03227 0.06332 0.00326 -0.00151 0.00000
20 2S -0.01873 0.03438 -0.00039 -0.00088 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ -0.00112 0.00474 0.00144 -0.00008 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
6 5PY 0.00000
7 5PZ 0.00000 0.24651
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.12240 0.00000 0.00000 0.06838
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00098 0.00000 0.00000 0.00033
14 8D 0 0.00000 -0.00022 0.00000 0.00000 0.00347
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 -0.15011 0.00000 0.00000 -0.04932
20 2S 0.00000 -0.08816 0.00000 0.00000 -0.02955
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 -0.00751 0.00000 0.00000 -0.00215
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
updated data
2019-04-09 14:51:49 +02:00
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00001
14 8D 0 0.00000 0.00000 -0.00008 0.00169
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 -0.00112 0.01201 0.00000
20 2S 0.00000 0.00000 -0.00065 0.00678 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 -0.00006 0.00075 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.00000 0.17510
20 2S 0.00000 0.00000 0.00000 0.10092 0.05819
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00983 0.00565
21 22 23
21 3PX 0.00000
22 3PY 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00056
Mixed core
2019-04-01 12:09:35 +02:00
Beta Density Matrix:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
1 1 Be 1S 1.01151
2 2S -0.02132 0.07510
3 3S -0.02268 0.04020 0.02164
4 4S 0.00078 -0.00086 -0.00047 0.00001
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.03113 -0.06617 -0.03556 0.00077 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00484 -0.01203 -0.00646 0.00014 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00075 -0.00069 -0.00038 0.00001 0.00000
14 8D 0 -0.00429 0.00988 0.00530 -0.00011 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.04810 0.10949 0.05880 -0.00127 0.00000
20 2S -0.02844 0.06271 0.03369 -0.00073 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ -0.00168 0.00638 0.00341 -0.00007 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
6 5PY 0.00000
7 5PZ 0.00000 0.05846
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.01062 0.00000 0.00000 0.00193
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00062 0.00000 0.00000 0.00011
14 8D 0 0.00000 -0.00872 0.00000 0.00000 -0.00159
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 -0.09669 0.00000 0.00000 -0.01757
20 2S 0.00000 -0.05539 0.00000 0.00000 -0.01006
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 -0.00562 0.00000 0.00000 -0.00102
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
updated data
2019-04-09 14:51:49 +02:00
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00001
14 8D 0 0.00000 0.00000 -0.00009 0.00130
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 -0.00102 0.01443 0.00000
20 2S 0.00000 0.00000 -0.00059 0.00827 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 -0.00006 0.00084 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.00000 0.15993
20 2S 0.00000 0.00000 0.00000 0.09161 0.05248
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00930 0.00532
21 22 23
21 3PX 0.00000
22 3PY 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00054
Mixed core
2019-04-01 12:09:35 +02:00
Full Mulliken population analysis:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
1 1 Be 1S 2.03953
2 2S -0.01512 0.29068
3 3S -0.01716 0.20389 0.24654
4 4S 0.00122 -0.00023 -0.00001 0.00002
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00376 0.06158 0.02065 -0.00016 0.00000
20 2S -0.00616 0.06022 0.02339 -0.00026 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ -0.00020 0.00264 0.00042 -0.00001 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
6 5PY 0.00000
7 5PZ 0.00000 0.30497
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.07861 0.00000 0.00000 0.07031
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00028 0.00000 0.00000 0.00001
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.12260 0.00000 0.00000 0.02482
20 2S 0.00000 0.06635 0.00000 0.00000 0.02325
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00361 0.00000 0.00000 -0.00013
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
updated data
2019-04-09 14:51:49 +02:00
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00001
14 8D 0 0.00000 0.00000 0.00000 0.00299
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.00004 0.01335 0.00000
20 2S 0.00000 0.00000 0.00002 0.00335 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.00000 0.33503
20 2S 0.00000 0.00000 0.00000 0.13186 0.11068
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23
21 3PX 0.00000
22 3PY 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00110
Mixed core
2019-04-01 12:09:35 +02:00
Gross orbital populations:
Total Alpha Beta Spin
updated data
2019-04-09 14:51:49 +02:00
1 1 Be 1S 1.99835 0.99952 0.99883 0.00068
2 2S 0.60365 0.42002 0.18363 0.23639
3 3S 0.47772 0.38355 0.09416 0.28939
4 4S 0.00057 0.00033 0.00024 0.00008
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.57642 0.43640 0.14002 0.29637
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.19686 0.17627 0.02059 0.15568
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00036 0.00022 0.00015 0.00007
14 8D 0 0.01981 0.00932 0.01049 -0.00117
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.70600 0.36523 0.34078 0.02445
20 2S 0.41271 0.20540 0.20731 -0.00191
21 3PX 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00755 0.00376 0.00379 -0.00003
Mixed core
2019-04-01 12:09:35 +02:00
Condensed to atoms (all electrons):
1 2
updated data
2019-04-09 14:51:49 +02:00
1 Be 3.458012 0.415728
2 H 0.415728 0.710533
Mixed core
2019-04-01 12:09:35 +02:00
Atomic-Atomic Spin Densities.
1 2
updated data
2019-04-09 14:51:49 +02:00
1 Be 0.988645 -0.011153
2 H -0.011153 0.033660
Mixed core
2019-04-01 12:09:35 +02:00
Mulliken charges and spin densities:
1 2
updated data
2019-04-09 14:51:49 +02:00
1 Be 0.126261 0.977493
2 H -0.126261 0.022507
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
Electronic spatial extent (au): <R**2>= 23.3296
Mixed core
2019-04-01 12:09:35 +02:00
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
updated data
2019-04-09 14:51:49 +02:00
X= 0.0000 Y= 0.0000 Z= 0.2468 Tot= 0.2468
Mixed core
2019-04-01 12:09:35 +02:00
Quadrupole moment (field-independent basis, Debye-Ang):
updated data
2019-04-09 14:51:49 +02:00
XX= -6.6377 YY= -6.6377 ZZ= -11.1647
Mixed core
2019-04-01 12:09:35 +02:00
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
updated data
2019-04-09 14:51:49 +02:00
XX= 1.5090 YY= 1.5090 ZZ= -3.0180
Mixed core
2019-04-01 12:09:35 +02:00
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
updated data
2019-04-09 14:51:49 +02:00
XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0731 XYY= 0.0000
XXY= 0.0000 XXZ= -1.1166 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.1166 XYZ= 0.0000
Mixed core
2019-04-01 12:09:35 +02:00
Hexadecapole moment (field-independent basis, Debye-Ang**3):
updated data
2019-04-09 14:51:49 +02:00
XXXX= -12.6472 YYYY= -12.6472 ZZZZ= -42.1521 XXXY= 0.0000
Mixed core
2019-04-01 12:09:35 +02:00
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
updated data
2019-04-09 14:51:49 +02:00
ZZZY= 0.0000 XXYY= -4.2157 XXZZ= -9.0442 YYZZ= -9.0442
Mixed core
2019-04-01 12:09:35 +02:00
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
updated data
2019-04-09 14:51:49 +02:00
N-N= 1.575157976226D+00 E-N=-3.791180738534D+01 KE= 1.513650590052D+01
Symmetry A1 KE= 1.513650590052D+01
Symmetry A2 KE= 4.093125882290D-52
Mixed core
2019-04-01 12:09:35 +02:00
Symmetry B1 KE= 0.000000000000D+00
Symmetry B2 KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
updated data
2019-04-09 14:51:49 +02:00
1 O -4.718530 6.776929
2 O -0.482442 0.552629
3 O -0.309874 0.477389
4 V 0.049554 0.217874
5 V 0.049554 0.217874
6 V 0.171071 0.257006
7 V 0.260639 0.735615
8 V 0.343405 0.827306
9 V 0.343405 0.827306
10 V 0.364891 0.790629
11 V 0.610944 0.834306
12 V 0.610944 0.834306
13 V 0.637288 0.833000
14 V 0.637288 0.833000
15 V 0.676529 0.978448
16 V 1.177340 1.926662
17 V 1.812426 2.109460
18 V 1.812426 2.109460
19 V 2.271632 2.796971
20 V 8.234235 20.281403
21 V 10.040903 15.731454
22 V 10.040903 15.731454
23 V 10.276844 15.939164
Total kinetic energy from orbitals= 1.561389466720D+01
Mixed core
2019-04-01 12:09:35 +02:00
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
updated data
2019-04-09 14:51:49 +02:00
1 Be(9) 0.26899 -169.03549 -60.31606 -56.38417
2 H(1) 0.01377 61.53579 21.95750 20.52613
Mixed core
2019-04-01 12:09:35 +02:00
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
updated data
2019-04-09 14:51:49 +02:00
1 Atom -0.057746 -0.057746 0.115492
2 Atom -0.011227 -0.011227 0.022453
Mixed core
2019-04-01 12:09:35 +02:00
--------------------------------------------------------
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
updated data
2019-04-09 14:51:49 +02:00
Baa -0.0577 4.331 1.546 1.445 1.0000 0.0000 0.0000
1 Be(9) Bbb -0.0577 4.331 1.546 1.445 0.0000 1.0000 0.0000
Bcc 0.1155 -8.663 -3.091 -2.890 0.0000 0.0000 1.0000
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
Baa -0.0112 -5.990 -2.137 -1.998 1.0000 0.0000 0.0000
2 H(1) Bbb -0.0112 -5.990 -2.137 -1.998 0.0000 1.0000 0.0000
Bcc 0.0225 11.980 4.275 3.996 0.0000 0.0000 1.0000
Mixed core
2019-04-01 12:09:35 +02:00
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 601 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.2
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
updated data
2019-04-09 14:51:49 +02:00
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Be1H1(2)\LOOS\09-Apr-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Be
\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1496023\MP
2=-15.2089018\MP3=-15.2194732\PUHF=-15.1496023\PMP2-0=-15.2089018\MP4S
DQ=-15.2218114\CCSD=-15.2230303\CCSD(T)=-15.2235071\RMSD=5.189e-09\PG=
C*V [C*(H1Be1)]\\@
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A
WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING
CONFUSION, INEFFICIENCY, AND DEMORALIZATION.
-- PETRONIUS ARBITER, 210 B.C.
Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds.
updated G09 data
2019-04-02 11:16:28 +02:00
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
updated data
2019-04-09 14:51:49 +02:00
Normal termination of Gaussian 09 at Tue Apr 9 11:26:46 2019.
Reference in New Issue Copy Permalink