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10382daca6
srDFT_G2/G09/Small_core/Atoms/cvtz/Be.out
Pierre-Francois Loos 10382daca6 CVXZ
2019-04-09 14:00:19 +02:00

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Entering Gaussian System, Link 0=g09
Input=Be.inp
Output=Be.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35624.inp" -scrdir="/mnt/beegfs/tmpdir/44025/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35625.
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
9-Apr-2019
******************************************
---------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
---------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=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 Tue Apr 9 11:13:00 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Be
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 9
AtmWgt= 9.0121825
NucSpn= 3
AtZEff= 0.0000000
NQMom= 5.2880000
NMagM= -1.1779000
AtZNuc= 4.0000000
Leave Link 101 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Be
Framework group OH[O(Be)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
General basis read from cards: (5D, 7F)
Centers: 1
S 9 1.00
Exponent= 6.8630000000D+03 Coefficients= 2.3600000000D-04
Exponent= 1.0300000000D+03 Coefficients= 1.8260000000D-03
Exponent= 2.3470000000D+02 Coefficients= 9.4520000000D-03
Exponent= 6.6560000000D+01 Coefficients= 3.7957000000D-02
Exponent= 2.1690000000D+01 Coefficients= 1.1996500000D-01
Exponent= 7.7340000000D+00 Coefficients= 2.8216200000D-01
Exponent= 2.9160000000D+00 Coefficients= 4.2740400000D-01
Exponent= 1.1300000000D+00 Coefficients= 2.6627800000D-01
Exponent= 1.1010000000D-01 Coefficients= -7.2750000000D-03
S 9 1.00
Exponent= 6.8630000000D+03 Coefficients= -4.3000000000D-05
Exponent= 1.0300000000D+03 Coefficients= -3.3300000000D-04
Exponent= 2.3470000000D+02 Coefficients= -1.7360000000D-03
Exponent= 6.6560000000D+01 Coefficients= -7.0120000000D-03
Exponent= 2.1690000000D+01 Coefficients= -2.3126000000D-02
Exponent= 7.7340000000D+00 Coefficients= -5.8138000000D-02
Exponent= 2.9160000000D+00 Coefficients= -1.1455600000D-01
Exponent= 1.1300000000D+00 Coefficients= -1.3590800000D-01
Exponent= 1.1010000000D-01 Coefficients= 5.7744100000D-01
S 1 1.00
Exponent= 2.5770000000D-01 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 4.4090000000D-02 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 4.6040000000D+00 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 1.6170000000D+00 Coefficients= 1.0000000000D+00
P 3 1.00
Exponent= 7.4360000000D+00 Coefficients= 1.0736000000D-02
Exponent= 1.5770000000D+00 Coefficients= 6.2854000000D-02
Exponent= 4.3520000000D-01 Coefficients= 2.4818000000D-01
P 1 1.00
Exponent= 1.4380000000D-01 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 4.9940000000D-02 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 1.4497000000D+01 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 3.7870000000D+00 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 3.4800000000D-01 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 1.8030000000D-01 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 9.1830000000D+00 Coefficients= 1.0000000000D+00
F 1 1.00
Exponent= 3.2500000000D-01 Coefficients= 1.0000000000D+00
****
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 33 were deleted.
AO basis set (Overlap normalization):
Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.6863000000D+04 0.2378487177D-03
0.1030000000D+04 0.1840300287D-02
0.2347000000D+03 0.9525866910D-02
0.6656000000D+02 0.3825311494D-01
0.2169000000D+02 0.1208886148D+00
0.7734000000D+01 0.2842867166D+00
0.2916000000D+01 0.4302852592D+00
0.1130000000D+01 0.2672517088D+00
Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2347000000D+03 -0.2265484465D-04
0.6656000000D+02 -0.1659512842D-03
0.2169000000D+02 -0.2303610689D-02
0.7734000000D+01 -0.1232783480D-01
0.2916000000D+01 -0.6755400228D-01
0.1130000000D+01 -0.1611681351D+00
0.1101000000D+00 0.1063004003D+01
Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2577000000D+00 0.1000000000D+01
Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.4409000000D-01 0.1000000000D+01
Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.4604000000D+01 0.1000000000D+01
Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.1617000000D+01 0.1000000000D+01
Atom Be1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.7436000000D+01 0.3654877802D-01
0.1577000000D+01 0.2139751205D+00
0.4352000000D+00 0.8448841030D+00
Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.1438000000D+00 0.1000000000D+01
Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.4994000000D-01 0.1000000000D+01
Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.1449700000D+02 0.1000000000D+01
Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.3787000000D+01 0.1000000000D+01
Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.3480000000D+00 0.1000000000D+01
Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.1803000000D+00 0.1000000000D+01
Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.9183000000D+01 0.1000000000D+01
Atom Be1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
0.3250000000D+00 0.1000000000D+01
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 12 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 7 symmetry adapted basis functions of B2U symmetry.
There are 7 symmetry adapted basis functions of B3U symmetry.
43 basis functions, 68 primitive gaussians, 49 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Apr 9 11:13:01 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= 43 RedAO= T EigKep= 3.91D-02 NBF= 12 3 3 3 1 7 7 7
NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 1 7 7 7
Leave Link 302 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Apr 9 11:13:01 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+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= -14.5158443581104
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (EG) (T2G) (A1G) (T1U) (T1U) (T1U)
(?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G)
(T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (T2G)
(T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Tue Apr 9 11:13:02 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=2437568.
IVT= 27134 IEndB= 27134 NGot= 33554432 MDV= 33401120
LenX= 33401120 LenY= 33398278
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= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -14.5669603222310
DIIS: error= 4.65D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -14.5669603222310 IErMin= 1 ErrMin= 4.65D-02
ErrMax= 4.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 1.95D-02
IDIUse=3 WtCom= 5.35D-01 WtEn= 4.65D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.375 Goal= None Shift= 0.000
GapD= 0.375 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.71D-03 MaxDP=3.73D-02 OVMax= 1.90D-02
Cycle 2 Pass 1 IDiag 1:
E= -14.5697765076554 Delta-E= -0.002816185424 Rises=F Damp=T
DIIS: error= 2.50D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -14.5697765076554 IErMin= 2 ErrMin= 2.50D-02
ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 1.95D-02
IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01
Coeff-Com: -0.114D+01 0.214D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.856D+00 0.186D+01
Gap= 0.359 Goal= None Shift= 0.000
RMSDP=1.17D-03 MaxDP=3.17D-02 DE=-2.82D-03 OVMax= 4.42D-03
Cycle 3 Pass 1 IDiag 1:
E= -14.5728688684364 Delta-E= -0.003092360781 Rises=F Damp=F
DIIS: error= 5.71D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -14.5728688684364 IErMin= 3 ErrMin= 5.71D-04
ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 5.58D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03
Coeff-Com: 0.242D+00-0.476D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.241D+00-0.474D+00 0.123D+01
Gap= 0.359 Goal= None Shift= 0.000
RMSDP=1.70D-04 MaxDP=5.89D-03 DE=-3.09D-03 OVMax= 1.95D-03
Cycle 4 Pass 1 IDiag 1:
E= -14.5728733616798 Delta-E= -0.000004493243 Rises=F Damp=F
DIIS: error= 4.33D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -14.5728733616798 IErMin= 4 ErrMin= 4.33D-05
ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 3.53D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.726D-01 0.144D+00-0.418D+00 0.135D+01
Coeff: -0.726D-01 0.144D+00-0.418D+00 0.135D+01
Gap= 0.359 Goal= None Shift= 0.000
RMSDP=3.50D-05 MaxDP=1.19D-03 DE=-4.49D-06 OVMax= 4.12D-04
Cycle 5 Pass 1 IDiag 1:
E= -14.5728734829323 Delta-E= -0.000000121253 Rises=F Damp=F
DIIS: error= 1.94D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -14.5728734829323 IErMin= 5 ErrMin= 1.94D-06
ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 2.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.658D-02-0.130D-01 0.375D-01-0.146D+00 0.111D+01
Coeff: 0.658D-02-0.130D-01 0.375D-01-0.146D+00 0.111D+01
Gap= 0.359 Goal= None Shift= 0.000
RMSDP=1.02D-06 MaxDP=3.19D-05 DE=-1.21D-07 OVMax= 1.60D-05
Cycle 6 Pass 1 IDiag 1:
E= -14.5728734831151 Delta-E= -0.000000000183 Rises=F Damp=F
DIIS: error= 1.54D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -14.5728734831151 IErMin= 6 ErrMin= 1.54D-07
ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 3.38D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.500D-03 0.991D-03-0.285D-02 0.130D-01-0.172D+00 0.116D+01
Coeff: -0.500D-03 0.991D-03-0.285D-02 0.130D-01-0.172D+00 0.116D+01
Gap= 0.359 Goal= None Shift= 0.000
RMSDP=3.35D-08 MaxDP=6.03D-07 DE=-1.83D-10 OVMax= 8.40D-07
Cycle 7 Pass 1 IDiag 1:
E= -14.5728734831158 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 4.09D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -14.5728734831158 IErMin= 7 ErrMin= 4.09D-09
ErrMax= 4.09D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-16 BMatP= 2.31D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.529D-05-0.105D-04 0.238D-04-0.222D-03 0.633D-02-0.647D-01
Coeff-Com: 0.106D+01
Coeff: 0.529D-05-0.105D-04 0.238D-04-0.222D-03 0.633D-02-0.647D-01
Coeff: 0.106D+01
Gap= 0.359 Goal= None Shift= 0.000
RMSDP=6.70D-10 MaxDP=1.21D-08 DE=-7.03D-13 OVMax= 1.51D-08
SCF Done: E(ROHF) = -14.5728734831 A.U. after 7 cycles
NFock= 7 Conv=0.67D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.457272207291D+01 PE=-3.363481245058D+01 EE= 4.489216894556D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Apr 9 11:13:02 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
Range of M.O.s used for correlation: 1 43
NBasis= 43 NAE= 2 NBE= 2 NFC= 0 NFV= 0
NROrb= 43 NOA= 2 NOB= 2 NVA= 41 NVB= 41
Singles contribution to E2= -0.1262031401D-19
Leave Link 801 at Tue Apr 9 11:13:03 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 33296396
LASXX= 10264 LTotXX= 10264 LenRXX= 10264
LTotAB= 11549 MaxLAS= 105350 LenRXY= 105350
NonZer= 114380 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 836510
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 2 LenV= 33296396
LASXX= 10264 LTotXX= 10264 LenRXX= 10264
LTotAB= 10320 MaxLAS= 105350 LenRXY= 105350
NonZer= 114380 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 836510
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 = 0.5805537826D-04 E2= -0.6004104450D-03
alpha-beta T2 = 0.3024718138D-01 E2= -0.6814986571D-01
beta-beta T2 = 0.5805537826D-04 E2= -0.6004104450D-03
ANorm= 0.1015068122D+01
E2 = -0.6935068660D-01 EUMP2 = -0.14642224169719D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14572873483D+02 E(PMP2)= -0.14642224170D+02
Leave Link 804 at Tue Apr 9 11:13:03 2019, MaxMem= 33554432 cpu: 0.5
(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=2396236.
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= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
MP4(R+Q)= 0.12612353D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.9525230D-03 conv= 1.00D-05.
RLE energy= -0.0683459343
E3= -0.11592829D-01 EROMP3= -0.14653816999D+02
E4(SDQ)= -0.42148635D-02 ROMP4(SDQ)= -0.14658031863D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.68331163E-01 E(Corr)= -14.641204647
NORM(A)= 0.10140457D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 8.0477338D-02 conv= 1.00D-05.
RLE energy= -0.0694396081
DE(Corr)= -0.79612088E-01 E(CORR)= -14.652485572 Delta=-1.13D-02
NORM(A)= 0.10150527D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 7.6745761D-02 conv= 1.00D-05.
RLE energy= -0.0780760623
DE(Corr)= -0.80043910E-01 E(CORR)= -14.652917393 Delta=-4.32D-04
NORM(A)= 0.10269417D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.3924748D-02 conv= 1.00D-05.
RLE energy= -0.1026360165
DE(Corr)= -0.84022811E-01 E(CORR)= -14.656896294 Delta=-3.98D-03
NORM(A)= 0.10866201D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 5.7588917D-02 conv= 1.00D-05.
RLE energy= -0.0931583801
DE(Corr)= -0.94860691E-01 E(CORR)= -14.667734174 Delta=-1.08D-02
NORM(A)= 0.10590194D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.6723885D-02 conv= 1.00D-05.
RLE energy= -0.0887500788
DE(Corr)= -0.90784134E-01 E(CORR)= -14.663657617 Delta= 4.08D-03
NORM(A)= 0.10484378D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.3157648D-03 conv= 1.00D-05.
RLE energy= -0.0892575264
DE(Corr)= -0.88887283E-01 E(CORR)= -14.661760767 Delta= 1.90D-03
NORM(A)= 0.10498863D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.0857765D-03 conv= 1.00D-05.
RLE energy= -0.0890352259
DE(Corr)= -0.89142947E-01 E(CORR)= -14.662016430 Delta=-2.56D-04
NORM(A)= 0.10492508D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.2510910D-05 conv= 1.00D-05.
RLE energy= -0.0890264838
DE(Corr)= -0.89030829E-01 E(CORR)= -14.661904313 Delta= 1.12D-04
NORM(A)= 0.10492258D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.7101125D-06 conv= 1.00D-05.
RLE energy= -0.0890262917
DE(Corr)= -0.89026378E-01 E(CORR)= -14.661899861 Delta= 4.45D-06
NORM(A)= 0.10492254D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 6.4121686D-07 conv= 1.00D-05.
RLE energy= -0.0890263064
DE(Corr)= -0.89026301E-01 E(CORR)= -14.661899784 Delta= 7.69D-08
NORM(A)= 0.10492255D+01
CI/CC converged in 11 iterations to DelEn= 7.69D-08 Conv= 1.00D-07 ErrA1= 6.41D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 2 2 3 3 -0.125908D+00
ABAB 2 2 4 4 -0.125908D+00
ABAB 2 2 5 5 -0.125908D+00
Largest amplitude= 1.26D-01
Time for triples= 2.17 seconds.
T4(CCSD)= -0.45300792D-03
T5(CCSD)= 0.12534463D-04
CCSD(T)= -0.14662340258D+02
Discarding MO integrals.
Leave Link 913 at Tue Apr 9 11:13:27 2019, MaxMem= 33554432 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U)
(?A) (?A) (?A) (?A) (?A) (?A) (A2U) (T2G) (EG)
(T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) (T2G)
(EG) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -4.73257 -0.30926
Alpha virt. eigenvalues -- 0.04993 0.04993 0.04993 0.14550 0.25168
Alpha virt. eigenvalues -- 0.25168 0.25168 0.47251 0.47251 0.47251
Alpha virt. eigenvalues -- 0.47251 0.47251 0.80884 0.97067 0.97067
Alpha virt. eigenvalues -- 0.97067 1.30176 1.30176 1.30176 1.30176
Alpha virt. eigenvalues -- 1.30176 1.30176 1.30176 1.38162 1.38162
Alpha virt. eigenvalues -- 1.38162 1.38162 1.38162 5.57126 6.73821
Alpha virt. eigenvalues -- 6.73821 6.73821 26.91154 26.91154 26.91154
Alpha virt. eigenvalues -- 26.91154 26.91154 32.12574 35.86459 35.86459
Alpha virt. eigenvalues -- 35.86459
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- -4.73257 -0.30926 0.04993 0.04993 0.04993
1 1 Be 1S 0.99220 -0.18098 0.00000 0.00000 0.00000
2 2S -0.00684 0.54302 0.00000 0.00000 0.00000
3 3S 0.01819 0.22817 0.00000 0.00000 0.00000
4 4S 0.00190 0.31798 0.00000 0.00000 0.00000
5 5S 0.00003 0.00007 0.00000 0.00000 0.00000
6 6S 0.00000 -0.00010 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.17483
8 7PY 0.00000 0.00000 0.17483 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.17483 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.12670
11 8PY 0.00000 0.00000 0.12670 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.12670 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.83576
14 9PY 0.00000 0.00000 0.83576 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.83576 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00040
17 10PY 0.00000 0.00000 0.00040 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00040 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00239
20 11PY 0.00000 0.00000 -0.00239 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 -0.00239 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
Eigenvalues -- 0.14550 0.25168 0.25168 0.25168 0.47251
1 1 Be 1S 0.06193 0.00000 0.00000 0.00000 0.00000
2 2S -2.06576 0.00000 0.00000 0.00000 0.00000
3 3S 0.22017 0.00000 0.00000 0.00000 0.00000
4 4S 2.11597 0.00000 0.00000 0.00000 0.00000
5 5S -0.02280 0.00000 0.00000 0.00000 0.00000
6 6S -0.32813 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.17419 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.17419 0.00000
9 7PZ 0.00000 0.00000 0.17419 0.00000 0.00000
10 8PX 0.00000 1.22074 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 1.22074 0.00000
12 8PZ 0.00000 0.00000 1.22074 0.00000 0.00000
13 9PX 0.00000 -1.13664 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 -1.13664 0.00000
15 9PZ 0.00000 0.00000 -1.13664 0.00000 0.00000
16 10PX 0.00000 -0.00022 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 -0.00022 0.00000
18 10PZ 0.00000 0.00000 -0.00022 0.00000 0.00000
19 11PX 0.00000 0.01699 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.01699 0.00000
21 11PZ 0.00000 0.00000 0.01699 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.01426
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.34354
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.05253
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 1.26590
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00003
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00071
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V
Eigenvalues -- 0.47251 0.47251 0.47251 0.47251 0.80884
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.39980
2 2S 0.00000 0.00000 0.00000 0.00000 3.61850
3 3S 0.00000 0.00000 0.00000 0.00000 -3.05268
4 4S 0.00000 0.00000 0.00000 0.00000 -1.46626
5 5S 0.00000 0.00000 0.00000 0.00000 0.03634
6 6S 0.00000 0.00000 0.00000 0.00000 0.97072
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 -0.34354 0.00000
23 12D+1 0.00000 0.00000 -0.34383 0.00000 0.00000
24 12D-1 -0.34383 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.01426 0.00000
26 12D-2 0.00000 -0.34383 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 1.26590 0.00000
28 13D+1 0.00000 0.00000 1.26699 0.00000 0.00000
29 13D-1 1.26699 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 -0.05253 0.00000
31 13D-2 0.00000 1.26699 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00071 0.00000
33 14D+1 0.00000 0.00000 0.00071 0.00000 0.00000
34 14D-1 0.00071 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 -0.00003 0.00000
36 14D-2 0.00000 0.00071 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T1U)--V (T1U)--V (T1U)--V V V
Eigenvalues -- 0.97067 0.97067 0.97067 1.30176 1.30176
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX -1.42902 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 -1.42902 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 -1.42902 0.00000 0.00000
10 8PX 1.53395 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 1.53395 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 1.53395 0.00000 0.00000
13 9PX -0.63715 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 -0.63715 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 -0.63715 0.00000 0.00000
16 10PX -0.00097 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 -0.00097 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 -0.00097 0.00000 0.00000
19 11PX 0.08620 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.08620 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.08620 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 -0.25795 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.99961
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.96616 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.02784
21 22 23 24 25
V V V V (A2U)--V
Eigenvalues -- 1.30176 1.30176 1.30176 1.30176 1.30176
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.91155 0.41119 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.96616 0.00000
39 15F-1 0.02784 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 -0.41119 0.91155 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 1.00000
42 15F+3 0.00000 0.00000 0.00000 0.25795 0.00000
43 15F-3 0.99961 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(T2G)--V (EG)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 1.38162 1.38162 1.38162 1.38162 1.38162
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 1.74523 0.00000 0.00000 0.23676
23 12D+1 1.76122 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 1.76122 0.00000
25 12D+2 0.00000 -0.23676 0.00000 0.00000 1.74523
26 12D-2 0.00000 0.00000 1.76122 0.00000 0.00000
27 13D 0 0.00000 -1.25944 0.00000 0.00000 -0.17085
28 13D+1 -1.27098 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 -1.27098 0.00000
30 13D+2 0.00000 0.17085 0.00000 0.00000 -1.25944
31 13D-2 0.00000 0.00000 -1.27098 0.00000 0.00000
32 14D 0 0.00000 0.00335 0.00000 0.00000 0.00045
33 14D+1 0.00338 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00338 0.00000
35 14D+2 0.00000 -0.00045 0.00000 0.00000 0.00335
36 14D-2 0.00000 0.00000 0.00338 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V
Eigenvalues -- 5.57126 6.73821 6.73821 6.73821 26.91154
1 1 Be 1S -0.51003 0.00000 0.00000 0.00000 0.00000
2 2S 1.45055 0.00000 0.00000 0.00000 0.00000
3 3S -1.77252 0.00000 0.00000 0.00000 0.00000
4 4S -0.52642 0.00000 0.00000 0.00000 0.00000
5 5S -1.35202 0.00000 0.00000 0.00000 0.00000
6 6S 2.84760 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 -0.77125 0.00000 0.00000
8 7PY 0.00000 -0.77125 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 -0.77125 0.00000
10 8PX 0.00000 0.00000 0.50925 0.00000 0.00000
11 8PY 0.00000 0.50925 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.50925 0.00000
13 9PX 0.00000 0.00000 -0.19631 0.00000 0.00000
14 9PY 0.00000 -0.19631 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 -0.19631 0.00000
16 10PX 0.00000 0.00000 -0.04573 0.00000 0.00000
17 10PY 0.00000 -0.04573 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 -0.04573 0.00000
19 11PX 0.00000 0.00000 1.20865 0.00000 0.00000
20 11PY 0.00000 1.20865 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 1.20865 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.08080
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.05486
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 1.00093
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(EG)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V
Eigenvalues -- 26.91154 26.91154 26.91154 26.91154 32.12574
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 6.39749
2 2S 0.00000 0.00000 0.00000 0.00000 0.78334
3 3S 0.00000 0.00000 0.00000 0.00000 -1.03258
4 4S 0.00000 0.00000 0.00000 0.00000 -0.28200
5 5S 0.00000 0.00000 0.00000 0.00000 -5.04149
6 6S 0.00000 0.00000 0.00000 0.00000 -1.19155
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 -0.07723 0.00000 0.00000 -0.02377 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 -0.08080 0.00000 0.00000
25 12D+2 0.02377 0.00000 0.00000 -0.07723 0.00000
26 12D-2 0.00000 -0.08080 0.00000 0.00000 0.00000
27 13D 0 0.05244 0.00000 0.00000 0.01614 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.05486 0.00000 0.00000
30 13D+2 -0.01614 0.00000 0.00000 0.05244 0.00000
31 13D-2 0.00000 0.05486 0.00000 0.00000 0.00000
32 14D 0 0.95665 0.00000 0.00000 0.29441 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 1.00093 0.00000 0.00000
35 14D+2 -0.29441 0.00000 0.00000 0.95665 0.00000
36 14D-2 0.00000 1.00093 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43
(T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- 35.86459 35.86459 35.86459
1 1 Be 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000
7 7PX 0.00000 0.28142 0.00000
8 7PY 0.00000 0.00000 0.28142
9 7PZ 0.28142 0.00000 0.00000
10 8PX 0.00000 -0.18083 0.00000
11 8PY 0.00000 0.00000 -0.18083
12 8PZ -0.18083 0.00000 0.00000
13 9PX 0.00000 0.07062 0.00000
14 9PY 0.00000 0.00000 0.07062
15 9PZ 0.07062 0.00000 0.00000
16 10PX 0.00000 1.26287 0.00000
17 10PY 0.00000 0.00000 1.26287
18 10PZ 1.26287 0.00000 0.00000
19 11PX 0.00000 -0.82673 0.00000
20 11PY 0.00000 0.00000 -0.82673
21 11PZ -0.82673 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.01721
2 2S -0.10507 0.29492
3 3S -0.02324 0.12378 0.05239
4 4S -0.05566 0.17266 0.07259 0.10112
5 5S 0.00002 0.00004 0.00002 0.00002 0.00000
6 6S 0.00002 -0.00006 -0.00002 -0.00003 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00000
7 7PX 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 8PY 0.00000
12 8PZ 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000
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26 12D-2 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000
32 14D 0 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43
41 15F-2 0.00000
42 15F+3 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.01721
2 2S -0.10507 0.29492
3 3S -0.02324 0.12378 0.05239
4 4S -0.05566 0.17266 0.07259 0.10112
5 5S 0.00002 0.00004 0.00002 0.00002 0.00000
6 6S 0.00002 -0.00006 -0.00002 -0.00003 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00000
7 7PX 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 8PY 0.00000
12 8PZ 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000
17 10PY 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 11PZ 0.00000
22 12D 0 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 12D-2 0.00000
27 13D 0 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 13D-2 0.00000
32 14D 0 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43
41 15F-2 0.00000
42 15F+3 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Be 1S 2.03442
2 2S -0.01202 0.58984
3 3S -0.02002 0.19586 0.10478
4 4S -0.01495 0.29926 0.08619 0.20223
5 5S 0.00003 0.00000 0.00001 0.00000 0.00000
6 6S 0.00004 -0.00002 -0.00003 -0.00001 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00000
7 7PX 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000
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26 12D-2 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 13D-2 0.00000
32 14D 0 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43
41 15F-2 0.00000
42 15F+3 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Be 1S 1.98751 0.99375 0.99375 0.00000
2 2S 1.07293 0.53646 0.53646 0.00000
3 3S 0.36680 0.18340 0.18340 0.00000
4 4S 0.57273 0.28637 0.28637 0.00000
5 5S 0.00005 0.00002 0.00002 0.00000
6 6S -0.00001 -0.00001 -0.00001 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 Be 4.000000
Atomic-Atomic Spin Densities.
1
1 Be 0.000000
Mulliken charges and spin densities:
1 2
1 Be 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Be 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 17.3114
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.7615 YY= -7.7615 ZZ= -7.7615
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -20.3088 YYYY= -20.3088 ZZZZ= -20.3088 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.7696 XXZZ= -6.7696 YYZZ= -6.7696
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-3.363481247802D+01 KE= 1.457272207291D+01
Symmetry AG KE= 1.457272207291D+01
Symmetry B1G KE= 7.016734143487D-61
Symmetry B2G KE= 7.642398734340D-61
Symmetry B3G KE= 5.424374787915D-61
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 0.000000000000D+00
Symmetry B2U KE= 0.000000000000D+00
Symmetry B3U KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -4.732573 6.785207
2 (A1G)--O -0.309255 0.501154
3 (T1U)--V 0.049929 0.195968
4 (T1U)--V 0.049929 0.195968
5 (T1U)--V 0.049929 0.195968
6 (A1G)--V 0.145497 0.310576
7 (T1U)--V 0.251683 0.513693
8 (T1U)--V 0.251683 0.513693
9 (T1U)--V 0.251683 0.513693
10 (EG)--V 0.472507 0.555515
11 (T2G)--V 0.472507 0.555515
12 (T2G)--V 0.472507 0.555515
13 (T2G)--V 0.472507 0.555515
14 (EG)--V 0.472507 0.555515
15 (A1G)--V 0.808839 1.784262
16 (T1U)--V 0.970674 1.769475
17 (T1U)--V 0.970674 1.769475
18 (T1U)--V 0.970674 1.769475
19 V 1.301760 1.462500
20 V 1.301760 1.462500
21 V 1.301760 1.462500
22 V 1.301760 1.462500
23 V 1.301760 1.462500
24 V 1.301760 1.462500
25 (A2U)--V 1.301760 1.462500
26 (T2G)--V 1.381621 1.707979
27 (EG)--V 1.381621 1.707979
28 (T2G)--V 1.381621 1.707979
29 (T2G)--V 1.381621 1.707979
30 (EG)--V 1.381621 1.707979
31 (A1G)--V 5.571259 10.915803
32 (T1U)--V 6.738205 10.362917
33 (T1U)--V 6.738205 10.362917
34 (T1U)--V 6.738205 10.362917
35 (T2G)--V 26.911541 32.193135
36 (EG)--V 26.911541 32.193135
37 (T2G)--V 26.911541 32.193135
38 (T2G)--V 26.911541 32.193135
39 (EG)--V 26.911541 32.193135
40 (A1G)--V 32.125738 54.615891
41 (T1U)--V 35.864587 45.922680
42 (T1U)--V 35.864587 45.922680
43 (T1U)--V 35.864587 45.922680
Total kinetic energy from orbitals= 1.457272207291D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Be(9) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p
ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve
rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5728735\MP2=-14.6422242\MP3=
-14.653817\PUHF=-14.5728735\PMP2-0=-14.6422242\MP4SDQ=-14.6580319\CCSD
=-14.6618998\CCSD(T)=-14.6623403\RMSD=6.698e-10\PG=OH [O(Be1)]\\@
IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU
ARE ALL WET. -- SNOOPY
Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Apr 9 11:13:28 2019.
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