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srDFT_G2/G09/Mixed_core/Molecules/vtz/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/44040/Gau-35804.inp" -scrdir="/mnt/beegfs/tmpdir/44040/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35805.
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 11:31:12 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 11:31:12 2019, MaxMem= 33554432 cpu: 0.1
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 11:31:12 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 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
****
Centers: 2
S 3 1.00
Exponent= 3.3870000000D+01 Coefficients= 6.0680000000D-03
Exponent= 5.0950000000D+00 Coefficients= 4.5308000000D-02
Exponent= 1.1590000000D+00 Coefficients= 2.0282200000D-01
S 1 1.00
Exponent= 3.2580000000D-01 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 1.0270000000D-01 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 1.4070000000D+00 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 3.8800000000D-01 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 1.0570000000D+00 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: 3 primitive shells out of 41 were deleted.
Mixed core
2019-04-01 12:09:35 +02:00
AO basis set (Overlap normalization):
Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813
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 0.507885565813
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 0.507885565813
0.2577000000D+00 0.1000000000D+01
Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813
0.4409000000D-01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.507885565813
0.4604000000D+01 0.1000000000D+01
Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.507885565813
0.1617000000D+01 0.1000000000D+01
Atom Be1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813
Mixed core
2019-04-01 12:09:35 +02:00
0.7436000000D+01 0.3654877802D-01
0.1577000000D+01 0.2139751205D+00
0.4352000000D+00 0.8448841030D+00
updated data
2019-04-09 14:51:49 +02:00
Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.507885565813
Mixed core
2019-04-01 12:09:35 +02:00
0.1438000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.507885565813
Mixed core
2019-04-01 12:09:35 +02:00
0.4994000000D-01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.507885565813
0.1449700000D+02 0.1000000000D+01
Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.507885565813
0.3787000000D+01 0.1000000000D+01
Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.507885565813
Mixed core
2019-04-01 12:09:35 +02:00
0.3480000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.507885565813
Mixed core
2019-04-01 12:09:35 +02:00
0.1803000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.507885565813
0.9183000000D+01 0.1000000000D+01
Atom Be1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.507885565813
Mixed core
2019-04-01 12:09:35 +02:00
0.3250000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 16 S 3 bf 44 - 44 0.000000000000 0.000000000000 -2.031542263251
Mixed core
2019-04-01 12:09:35 +02:00
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 17 S 1 bf 45 - 45 0.000000000000 0.000000000000 -2.031542263251
Mixed core
2019-04-01 12:09:35 +02:00
0.3258000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 -2.031542263251
Mixed core
2019-04-01 12:09:35 +02:00
0.1027000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 19 P 1 bf 47 - 49 0.000000000000 0.000000000000 -2.031542263251
Mixed core
2019-04-01 12:09:35 +02:00
0.1407000000D+01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 20 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.031542263251
Mixed core
2019-04-01 12:09:35 +02:00
0.3880000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.031542263251
Mixed core
2019-04-01 12:09:35 +02:00
0.1057000000D+01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
There are 31 symmetry adapted cartesian basis functions of A1 symmetry.
There are 5 symmetry adapted cartesian basis functions of A2 symmetry.
There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
There are 14 symmetry adapted cartesian basis functions of B2 symmetry.
There are 26 symmetry adapted basis functions of A1 symmetry.
There are 5 symmetry adapted basis functions of A2 symmetry.
There are 13 symmetry adapted basis functions of B1 symmetry.
There are 13 symmetry adapted basis functions of B2 symmetry.
57 basis functions, 85 primitive gaussians, 64 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 11:31:12 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= 57 RedAO= T EigKep= 1.02D-02 NBF= 26 5 13 13
NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 26 5 13 13
Leave Link 302 at Tue Apr 9 11:31:13 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 11:31:13 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= 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.
updated data
2019-04-09 14:51:49 +02:00
Harris En= -15.1161526938034
Mixed core
2019-04-01 12:09:35 +02:00
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG)
updated data
2019-04-09 14:51:49 +02:00
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA)
(DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI)
(DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (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 11:31:13 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=3365631.
IVT= 31763 IEndB= 31763 NGot= 33554432 MDV= 32801193
LenX= 32801193 LenY= 32796656
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= 1653 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= -15.1330050667650
DIIS: error= 3.70D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -15.1330050667650 IErMin= 1 ErrMin= 3.70D-02
ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-02 BMatP= 2.89D-02
IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-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= 0.158 Goal= None Shift= 0.000
GapD= 0.158 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=4.57D-03 MaxDP=1.34D-01 OVMax= 1.43D-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= -15.1412360788166 Delta-E= -0.008231012052 Rises=F Damp=T
DIIS: error= 1.86D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -15.1412360788166 IErMin= 2 ErrMin= 1.86D-02
ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-03 BMatP= 2.89D-02
IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01
Coeff-Com: -0.916D+00 0.192D+01
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.746D+00 0.175D+01
Gap= 0.120 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=3.21D-03 MaxDP=1.04D-01 DE=-8.23D-03 OVMax= 1.10D-01
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= -15.1491236859457 Delta-E= -0.007887607129 Rises=F Damp=F
DIIS: error= 7.41D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -15.1491236859457 IErMin= 3 ErrMin= 7.41D-03
ErrMax= 7.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-04 BMatP= 7.53D-03
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.41D-02
Coeff-Com: -0.503D+00 0.931D+00 0.572D+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: -0.466D+00 0.862D+00 0.604D+00
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.125 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=3.12D-03 MaxDP=1.18D-01 DE=-7.89D-03 OVMax= 6.73D-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= -15.1518658420407 Delta-E= -0.002742156095 Rises=F Damp=F
DIIS: error= 4.08D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -15.1518658420407 IErMin= 4 ErrMin= 4.08D-03
ErrMax= 4.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 9.67D-04
IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02
Coeff-Com: -0.290D+00 0.538D+00 0.612D-01 0.690D+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: -0.278D+00 0.516D+00 0.587D-01 0.703D+00
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.126 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=5.42D-04 MaxDP=1.53D-02 DE=-2.74D-03 OVMax= 1.56D-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= -15.1521898754401 Delta-E= -0.000324033399 Rises=F Damp=F
DIIS: error= 2.57D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -15.1521898754401 IErMin= 5 ErrMin= 2.57D-03
ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-05 BMatP= 1.68D-04
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02
Coeff-Com: 0.350D-01-0.604D-01-0.125D+00-0.134D+01 0.249D+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: 0.341D-01-0.588D-01-0.122D+00-0.131D+01 0.246D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.126 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.08D-03 MaxDP=2.99D-02 DE=-3.24D-04 OVMax= 3.10D-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= -15.1523976823954 Delta-E= -0.000207806955 Rises=F Damp=F
DIIS: error= 2.54D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -15.1523976823954 IErMin= 6 ErrMin= 2.54D-04
ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 6.55D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03
Coeff-Com: 0.218D-02-0.552D-02 0.421D-01-0.418D-01 0.376D-01 0.965D+00
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: 0.218D-02-0.550D-02 0.420D-01-0.417D-01 0.375D-01 0.966D+00
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.127 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.65D-04 MaxDP=4.34D-03 DE=-2.08D-04 OVMax= 4.27D-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= -15.1524026218172 Delta-E= -0.000004939422 Rises=F Damp=F
DIIS: error= 1.44D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -15.1524026218172 IErMin= 7 ErrMin= 1.44D-05
ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 1.45D-06
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: 0.739D-03-0.131D-02-0.466D-03 0.396D-01-0.583D-01 0.399D-01
Coeff-Com: 0.980D+00
Coeff: 0.739D-03-0.131D-02-0.466D-03 0.396D-01-0.583D-01 0.399D-01
Coeff: 0.980D+00
Gap= 0.126 Goal= None Shift= 0.000
RMSDP=7.81D-06 MaxDP=3.46D-04 DE=-4.94D-06 OVMax= 1.88D-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= -15.1524026347596 Delta-E= -0.000000012942 Rises=F Damp=F
DIIS: error= 3.80D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -15.1524026347596 IErMin= 8 ErrMin= 3.80D-06
ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 4.50D-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: -0.130D-03 0.227D-03 0.186D-03-0.580D-02 0.836D-02-0.188D-01
Coeff-Com: -0.235D+00 0.125D+01
Coeff: -0.130D-03 0.227D-03 0.186D-03-0.580D-02 0.836D-02-0.188D-01
Coeff: -0.235D+00 0.125D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.126 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.77D-06 MaxDP=4.22D-05 DE=-1.29D-08 OVMax= 5.12D-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= -15.1524026358821 Delta-E= -0.000000001123 Rises=F Damp=F
DIIS: error= 9.13D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -15.1524026358821 IErMin= 9 ErrMin= 9.13D-07
ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.40D-10
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: -0.499D-04 0.839D-04 0.174D-03-0.166D-02 0.184D-02 0.103D-02
Coeff-Com: -0.388D-01-0.527D-01 0.109D+01
Coeff: -0.499D-04 0.839D-04 0.174D-03-0.166D-02 0.184D-02 0.103D-02
Coeff: -0.388D-01-0.527D-01 0.109D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.126 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=2.11D-07 MaxDP=5.88D-06 DE=-1.12D-09 OVMax= 7.59D-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= -15.1524026359237 Delta-E= -0.000000000042 Rises=F Damp=F
DIIS: error= 3.42D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -15.1524026359237 IErMin=10 ErrMin= 3.42D-07
ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.32D-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: 0.642D-05-0.990D-05-0.423D-04 0.210D-03-0.315D-03 0.390D-04
Coeff-Com: 0.629D-02 0.325D-03-0.133D+00 0.113D+01
Coeff: 0.642D-05-0.990D-05-0.423D-04 0.210D-03-0.315D-03 0.390D-04
Coeff: 0.629D-02 0.325D-03-0.133D+00 0.113D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.126 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.80D-07 MaxDP=4.56D-06 DE=-4.15D-11 OVMax= 4.78D-06
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= -15.1524026359286 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 5.21D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -15.1524026359286 IErMin=11 ErrMin= 5.21D-08
ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 1.51D-12
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: 0.340D-06-0.860D-06 0.555D-05 0.122D-04 0.862D-05-0.402D-04
Coeff-Com: 0.313D-03 0.909D-03-0.623D-02-0.157D+00 0.116D+01
Coeff: 0.340D-06-0.860D-06 0.555D-05 0.122D-04 0.862D-05-0.402D-04
Coeff: 0.313D-03 0.909D-03-0.623D-02-0.157D+00 0.116D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.126 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=2.83D-08 MaxDP=7.15D-07 DE=-4.95D-12 OVMax= 7.18D-07
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 12 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -15.1524026359288 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.68D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -15.1524026359288 IErMin=12 ErrMin= 1.68D-09
ErrMax= 1.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-17 BMatP= 4.07D-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: -0.556D-07 0.893D-07 0.345D-06-0.538D-05 0.920D-05-0.120D-06
Coeff-Com: -0.186D-03-0.204D-03 0.250D-02-0.174D-01 0.281D-01 0.987D+00
Coeff: -0.556D-07 0.893D-07 0.345D-06-0.538D-05 0.920D-05-0.120D-06
Coeff: -0.186D-03-0.204D-03 0.250D-02-0.174D-01 0.281D-01 0.987D+00
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.126 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.05D-09 MaxDP=2.79D-08 DE=-1.35D-13 OVMax= 2.53D-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) = -15.1524026359 A.U. after 12 cycles
NFock= 12 Conv=0.11D-08 -V/T= 2.0003
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= 1.514826470256D+01 PE=-3.793243035195D+01 EE= 6.056605037239D+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 11:31:14 2019, MaxMem= 33554432 cpu: 0.5
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 57
NBasis= 57 NAE= 3 NBE= 2 NFC= 0 NFV= 0
NROrb= 57 NOA= 3 NOB= 2 NVA= 54 NVB= 55
Singles contribution to E2= -0.1559972053D-03
Leave Link 801 at Tue Apr 9 11:31:15 2019, MaxMem= 33554432 cpu: 0.3
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= 33268392
LASXX= 71061 LTotXX= 71061 LenRXX= 71061
LTotAB= 77019 MaxLAS= 355680 LenRXY= 355680
NonZer= 377226 LenScr= 1048576 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1475317
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= 33268392
LASXX= 47957 LTotXX= 47957 LenRXX= 237120
LTotAB= 45891 MaxLAS= 237120 LenRXY= 45891
NonZer= 251484 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1003907
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 = 0.9957769215D-03 E2= -0.2494919073D-02
alpha-beta T2 = 0.1568762576D-01 E2= -0.7095505957D-01
beta-beta T2 = 0.3828064829D-04 E2= -0.3963227191D-03
ANorm= 0.1008411091D+01
E2 = -0.7400229856D-01 EUMP2 = -0.15226404934492D+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)= -0.15152402636D+02 E(PMP2)= -0.15226404934D+02
Leave Link 804 at Tue Apr 9 11:31:16 2019, MaxMem= 33554432 cpu: 0.7
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=3313708.
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= 1653 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)= 0.10603387D-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 4.7955169D-03 conv= 1.00D-05.
RLE energy= -0.0733927232
E3= -0.99861514D-02 EROMP3= -0.15236391086D+02
E4(SDQ)= -0.21179128D-02 ROMP4(SDQ)= -0.15238508999D+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)= -0.73387563E-01 E(Corr)= -15.225790199
NORM(A)= 0.10081029D+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 6.6486599D-02 conv= 1.00D-05.
RLE energy= -0.0742771286
DE(Corr)= -0.83248582E-01 E(CORR)= -15.235651218 Delta=-9.86D-03
NORM(A)= 0.10084577D+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 6.2706518D-02 conv= 1.00D-05.
RLE energy= -0.0789417591
DE(Corr)= -0.83466733E-01 E(CORR)= -15.235869369 Delta=-2.18D-04
NORM(A)= 0.10108892D+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 4.0945457D-02 conv= 1.00D-05.
RLE energy= 0.0135824390
DE(Corr)= -0.84762423E-01 E(CORR)= -15.237165059 Delta=-1.30D-03
NORM(A)= 0.10855554D+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 4.5021490D-01 conv= 1.00D-05.
RLE energy= -0.0776349653
DE(Corr)= -0.54999913E-01 E(CORR)= -15.207402549 Delta= 2.98D-02
NORM(A)= 0.10109796D+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 4.4765806D-02 conv= 1.00D-05.
RLE energy= -0.0879450521
DE(Corr)= -0.84629186E-01 E(CORR)= -15.237031822 Delta=-2.96D-02
NORM(A)= 0.10192981D+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 5.3518192D-03 conv= 1.00D-05.
RLE energy= -0.0873127669
DE(Corr)= -0.87545891E-01 E(CORR)= -15.239948527 Delta=-2.92D-03
NORM(A)= 0.10179471D+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 5.9314416D-04 conv= 1.00D-05.
RLE energy= -0.0872679948
DE(Corr)= -0.87272648E-01 E(CORR)= -15.239675284 Delta= 2.73D-04
NORM(A)= 0.10178724D+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 1.8247449D-04 conv= 1.00D-05.
RLE energy= -0.0872520900
DE(Corr)= -0.87256502E-01 E(CORR)= -15.239659138 Delta= 1.61D-05
NORM(A)= 0.10178379D+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 4.5085096D-05 conv= 1.00D-05.
RLE energy= -0.0872474041
DE(Corr)= -0.87249519E-01 E(CORR)= -15.239652155 Delta= 6.98D-06
NORM(A)= 0.10178276D+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 9.7058090D-06 conv= 1.00D-05.
RLE energy= -0.0872474356
DE(Corr)= -0.87247430E-01 E(CORR)= -15.239650066 Delta= 2.09D-06
NORM(A)= 0.10178276D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 3.2870023D-06 conv= 1.00D-05.
RLE energy= -0.0872474342
DE(Corr)= -0.87247427E-01 E(CORR)= -15.239650063 Delta= 2.61D-09
NORM(A)= 0.10178277D+01
CI/CC converged in 12 iterations to DelEn= 2.61D-09 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05
Largest amplitude= 3.46D-02
Time for triples= 2.95 seconds.
T4(CCSD)= -0.68069021D-03
T5(CCSD)= 0.40708003D-05
CCSD(T)= -0.15240326683D+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 11:31:56 2019, MaxMem= 33554432 cpu: 4.8
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) (SG) (SG) (PI) (PI) (PI) (PI)
(PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
(SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (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 -- -4.71557 -0.48343 -0.31013
Alpha virt. eigenvalues -- 0.04259 0.04259 0.11780 0.15720 0.24345
Alpha virt. eigenvalues -- 0.24345 0.26222 0.44249 0.44249 0.45956
Alpha virt. eigenvalues -- 0.45956 0.50284 0.74321 0.77326 0.84165
Alpha virt. eigenvalues -- 0.96775 0.96775 1.06733 1.06733 1.28468
Alpha virt. eigenvalues -- 1.28468 1.29072 1.29072 1.36415 1.36415
Alpha virt. eigenvalues -- 1.37162 1.37162 1.42386 1.58694 1.60927
Alpha virt. eigenvalues -- 1.60927 1.79247 3.06205 3.69223 3.69223
Alpha virt. eigenvalues -- 3.99785 3.99785 4.22054 4.35731 4.35731
Alpha virt. eigenvalues -- 4.62184 5.71530 6.80681 6.80681 8.04562
Alpha virt. eigenvalues -- 26.93207 26.93207 26.94334 26.94334 26.96124
Alpha virt. eigenvalues -- 32.35664 35.89908 35.89908 36.65092
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 -- -4.71557 -0.48343 -0.31013 0.04259 0.04259
1 1 Be 1S 0.99192 -0.12394 -0.12635 0.00000 0.00000
2 2S -0.00816 0.22235 0.45709 0.00000 0.00000
3 3S 0.02015 0.14018 0.15681 0.00000 0.00000
4 4S 0.00204 0.02925 0.23435 0.00000 0.00000
5 5S -0.00075 -0.00249 0.00262 0.00000 0.00000
6 6S -0.00007 -0.01985 0.01034 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.16525 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.16525
9 7PZ 0.00121 -0.13492 0.20065 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.10221 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.10221
12 8PZ -0.00045 -0.13597 0.34456 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.85512 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.85512
15 9PZ 0.00020 -0.01432 0.17159 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00040 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00040
18 10PZ -0.00002 -0.00026 0.00034 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 -0.00222 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00222
21 11PZ 0.00067 -0.00085 -0.00019 0.00000 0.00000
22 12D 0 -0.00012 0.02510 0.00413 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00099 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00099
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 0.00035 0.01461 0.01735 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.01521 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.01521
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 -0.00015 0.00034 0.00005 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00002 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00002
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 -0.00005 -0.00508 0.00001 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 -0.00469 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00469
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
44 2 H 1S 0.00075 0.17573 -0.05150 0.00000 0.00000
45 2S 0.00120 0.29706 -0.09593 0.00000 0.00000
46 3S 0.00045 0.22783 -0.06827 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00393 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00393
49 4PZ 0.00054 0.00650 -0.00099 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.01867 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.01867
52 5PZ 0.00056 0.02030 -0.00171 0.00000 0.00000
53 6D 0 0.00045 0.00312 -0.00035 0.00000 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00234 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00234
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 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 -- 0.11780 0.15720 0.24345 0.24345 0.26222
1 1 Be 1S 0.03074 -0.04303 0.00000 0.00000 0.01106
2 2S -1.06471 1.71525 0.00000 0.00000 -2.10070
3 3S 0.12243 -0.18966 0.00000 0.00000 -0.03189
4 4S 2.21321 -0.89376 0.00000 0.00000 -0.72743
5 5S -0.01493 0.01986 0.00000 0.00000 -0.05424
6 6S -0.16318 0.27716 0.00000 0.00000 -0.29804
7 7PX 0.00000 0.00000 0.16570 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.16570 0.00000
9 7PZ 0.02890 0.06290 0.00000 0.00000 0.18860
10 8PX 0.00000 0.00000 1.23610 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 1.23610 0.00000
12 8PZ 0.10615 0.41033 0.00000 0.00000 2.01186
13 9PX 0.00000 0.00000 -1.12655 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 -1.12655 0.00000
15 9PZ -1.18505 -1.39085 0.00000 0.00000 0.31845
16 10PX 0.00000 0.00000 -0.00018 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 -0.00018 0.00000
18 10PZ 0.00016 -0.00006 0.00000 0.00000 0.00053
19 11PX 0.00000 0.00000 0.01748 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.01748 0.00000
21 11PZ -0.00177 0.00509 0.00000 0.00000 -0.00293
22 12D 0 -0.10327 -0.05585 0.00000 0.00000 -0.18230
23 12D+1 0.00000 0.00000 0.00356 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00356 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 0.06620 0.06289 0.00000 0.00000 -0.25803
28 13D+1 0.00000 0.00000 -0.00668 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 -0.00668 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 -0.00014 -0.00007 0.00000 0.00000 0.00034
33 14D+1 0.00000 0.00000 0.00003 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00003 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 0.03835 0.00652 0.00000 0.00000 0.15704
38 15F+1 0.00000 0.00000 0.00512 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00512 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
44 2 H 1S -0.06594 -0.04509 0.00000 0.00000 0.00619
45 2S 0.19943 0.02781 0.00000 0.00000 0.70040
46 3S -1.37481 -1.01242 0.00000 0.00000 3.15178
47 4PX 0.00000 0.00000 0.00463 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00463 0.00000
49 4PZ 0.00253 0.00237 0.00000 0.00000 -0.03501
50 5PX 0.00000 0.00000 -0.00181 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 -0.00181 0.00000
52 5PZ 0.03503 0.01087 0.00000 0.00000 0.45064
53 6D 0 0.00331 0.00479 0.00000 0.00000 0.02508
54 6D+1 0.00000 0.00000 -0.00356 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 -0.00356 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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 -- 0.44249 0.44249 0.45956 0.45956 0.50284
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.00385
2 2S 0.00000 0.00000 0.00000 0.00000 -0.86765
3 3S 0.00000 0.00000 0.00000 0.00000 -0.23267
4 4S 0.00000 0.00000 0.00000 0.00000 -1.47684
5 5S 0.00000 0.00000 0.00000 0.00000 -0.02732
6 6S 0.00000 0.00000 0.00000 0.00000 -0.11645
7 7PX 0.00074 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00074 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00050
10 8PX -0.00413 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 -0.00413 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.63319
13 9PX -0.00723 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 -0.00723 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 1.29236
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 0.00006
19 11PX 0.00001 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00001 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00345
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.21177
23 12D+1 -0.32417 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 -0.32417 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 -0.34683 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 -0.34683 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.38665
28 13D+1 1.26236 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 1.26236 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 1.26934 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 1.26934 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00088
33 14D+1 0.00075 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00075 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00070 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00070 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.06887
38 15F+1 -0.02406 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 -0.02406 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00568 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00568 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
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.10225
45 2S 0.00000 0.00000 0.00000 0.00000 -0.30980
46 3S 0.00000 0.00000 0.00000 0.00000 3.67667
47 4PX -0.01139 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 -0.01139 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00000 -0.03162
50 5PX 0.02224 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.02224 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.21123
53 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01434
54 6D+1 -0.00108 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 -0.00108 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 -0.00210 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 -0.00210 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 0.74321 0.77326 0.84165 0.96775 0.96775
1 1 Be 1S 0.29200 0.02739 -0.27274 0.00000 0.00000
2 2S 5.02932 -1.40603 -1.48437 0.00000 0.00000
3 3S -1.67404 0.18001 2.36942 0.00000 0.00000
4 4S -0.68385 0.18279 0.94919 0.00000 0.00000
5 5S 0.12590 -0.03194 0.02155 0.00000 0.00000
6 6S 0.95497 -0.19603 -0.57415 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 -1.42597
8 7PY 0.00000 0.00000 0.00000 -1.42597 0.00000
9 7PZ 0.29524 0.08046 0.73104 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 1.58593
11 8PY 0.00000 0.00000 0.00000 1.58593 0.00000
12 8PZ -3.33324 1.58019 -2.15949 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.63942
14 9PY 0.00000 0.00000 0.00000 -0.63942 0.00000
15 9PZ 0.00751 -0.11724 0.49255 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00109
17 10PY 0.00000 0.00000 0.00000 -0.00109 0.00000
18 10PZ -0.00117 -0.00010 -0.00010 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.08737
20 11PY 0.00000 0.00000 0.00000 0.08737 0.00000
21 11PZ 0.00738 0.01318 -0.03116 0.00000 0.00000
22 12D 0 0.58443 0.39846 0.32127 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.02423
24 12D-1 0.00000 0.00000 0.00000 -0.02423 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 1.27160 -1.77076 0.39623 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.06759
29 13D-1 0.00000 0.00000 0.00000 -0.06759 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 -0.00006 -0.00001 -0.00010 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
34 14D-1 0.00000 0.00000 0.00000 -0.00006 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 -0.52585 0.04451 -0.23685 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.02815
39 15F-1 0.00000 0.00000 0.00000 0.02815 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
44 2 H 1S 0.10731 0.05696 0.04112 0.00000 0.00000
45 2S -2.83760 2.38386 -1.36327 0.00000 0.00000
46 3S -2.16474 -0.06738 -0.49553 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.01007
48 4PY 0.00000 0.00000 0.00000 0.01007 0.00000
49 4PZ 0.02830 0.01417 0.02345 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 -0.15635
51 5PY 0.00000 0.00000 0.00000 -0.15635 0.00000
52 5PZ -1.33136 -0.14472 -0.69367 0.00000 0.00000
53 6D 0 -0.05428 -0.01965 -0.04479 0.00000 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02472
55 6D-1 0.00000 0.00000 0.00000 -0.02472 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 1.06733 1.06733 1.28468 1.28468 1.29072
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
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 -0.09009 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.24747 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.99729
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42 15F+3 0.00000 0.00000 0.00000 1.00000 0.00000
43 15F-3 0.00000 0.00000 1.00000 0.00000 0.00000
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45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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47 4PX 0.00000 -0.09894 0.00000 0.00000 0.00000
48 4PY -0.09894 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 1.16022 0.00000 0.00000 0.00000
51 5PY 1.16022 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6D-1 -0.02360 0.00000 0.00000 0.00000 0.00000
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Mixed core
2019-04-01 12:09:35 +02:00
26 27 28 29 30
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 1.29072 1.36415 1.36415 1.37162 1.37162
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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 -0.01299 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.99729 0.00000 0.00000 -0.05305 0.00000
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51 5PY 0.00000 -0.10581 0.00000 0.00000 0.00000
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55 6D-1 0.00000 -0.01019 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00963
57 6D-2 -0.00453 0.00000 0.00000 0.00963 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
31 32 33 34 35
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 1.42386 1.58694 1.60927 1.60927 1.79247
1 1 Be 1S 0.00369 -0.02608 0.00000 0.00000 0.11078
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3 3S -0.39013 0.41186 0.00000 0.00000 -1.83735
4 4S -0.72830 0.17679 0.00000 0.00000 0.09072
5 5S -0.04258 -0.05705 0.00000 0.00000 -0.09234
6 6S -0.15402 -0.30401 0.00000 0.00000 -0.12314
7 7PX 0.00000 0.00000 -0.01524 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 -0.01524 0.00000
9 7PZ 0.41575 -0.11876 0.00000 0.00000 1.60924
10 8PX 0.00000 0.00000 -0.64792 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 -0.64792 0.00000
12 8PZ 0.95359 2.04200 0.00000 0.00000 2.93416
13 9PX 0.00000 0.00000 0.08278 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.08278 0.00000
15 9PZ 0.68256 -0.06053 0.00000 0.00000 -0.15978
16 10PX 0.00000 0.00000 -0.00002 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.51370 0.00000
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39 15F-1 0.00000 0.00000 0.00000 -1.34632 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 2 H 1S 0.13372 -0.09763 0.00000 0.00000 0.09276
45 2S 0.23773 2.92391 0.00000 0.00000 4.56361
46 3S 2.58801 0.31014 0.00000 0.00000 1.25983
47 4PX 0.00000 0.00000 -0.09825 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 -0.09825 0.00000
49 4PZ -0.07551 0.09058 0.00000 0.00000 -0.12217
50 5PX 0.00000 0.00000 1.59738 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 1.59738 0.00000
52 5PZ 0.94592 -0.06862 0.00000 0.00000 2.68568
53 6D 0 -0.04487 0.04039 0.00000 0.00000 0.06860
54 6D+1 0.00000 0.00000 0.07320 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.07320 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
36 37 38 39 40
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 3.06205 3.69223 3.69223 3.99785 3.99785
1 1 Be 1S 0.00544 0.00000 0.00000 0.00000 0.00000
2 2S -1.43463 0.00000 0.00000 0.00000 0.00000
3 3S -0.43030 0.00000 0.00000 0.00000 0.00000
4 4S 0.39680 0.00000 0.00000 0.00000 0.00000
5 5S -0.03564 0.00000 0.00000 0.00000 0.00000
6 6S -0.17561 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.08578
8 7PY 0.00000 0.00000 0.00000 -0.08578 0.00000
9 7PZ 0.42742 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.07462
11 8PY 0.00000 0.00000 0.00000 -0.07462 0.00000
12 8PZ 1.68099 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.05884
14 9PY 0.00000 0.00000 0.00000 0.05884 0.00000
15 9PZ -0.31435 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00361 0.00000
18 10PZ -0.00213 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 -0.05592 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.56906 0.00000
25 12D+2 0.00000 -0.08261 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 -0.08261 0.00000 0.00000
27 13D 0 -0.87280 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 -0.30085 0.00000
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36 14D-2 0.00000 0.00000 -0.00045 0.00000 0.00000
37 15F 0 0.17960 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.30260
39 15F-1 0.00000 0.00000 0.00000 -0.30260 0.00000
40 15F+2 0.00000 0.26550 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.26550 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
44 2 H 1S -1.65567 0.00000 0.00000 0.00000 0.00000
45 2S 3.94228 0.00000 0.00000 0.00000 0.00000
46 3S -0.39153 0.00000 0.00000 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.90931
48 4PY 0.00000 0.00000 0.00000 0.90931 0.00000
49 4PZ 0.05521 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 -0.21866
51 5PY 0.00000 0.00000 0.00000 -0.21866 0.00000
52 5PZ 0.88282 0.00000 0.00000 0.00000 0.00000
53 6D 0 -0.20729 0.00000 0.00000 0.00000 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.79143
55 6D-1 0.00000 0.00000 0.00000 0.79143 0.00000
56 6D+2 0.00000 1.04024 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 1.04024 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 4.22054 4.35731 4.35731 4.62184 5.71530
1 1 Be 1S 0.10610 0.00000 0.00000 -0.03806 -0.50322
2 2S 0.54710 0.00000 0.00000 -0.57188 1.16447
3 3S -0.84895 0.00000 0.00000 -1.74652 -1.83065
4 4S 0.19433 0.00000 0.00000 -0.20083 -0.38265
5 5S 0.04261 0.00000 0.00000 -0.21073 -1.33875
6 6S 0.14130 0.00000 0.00000 0.38529 2.80112
7 7PX 0.00000 -0.10166 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 -0.10166 0.00000 0.00000
9 7PZ 0.61640 0.00000 0.00000 1.04497 -0.03778
10 8PX 0.00000 -0.46232 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 -0.46232 0.00000 0.00000
12 8PZ 0.01114 0.00000 0.00000 1.20047 0.44506
13 9PX 0.00000 0.07325 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.07325 0.00000 0.00000
15 9PZ -0.28600 0.00000 0.00000 -0.01300 -0.16500
16 10PX 0.00000 0.00334 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00334 0.00000 0.00000
18 10PZ -0.00918 0.00000 0.00000 -0.00704 -0.00955
19 11PX 0.00000 -0.05472 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 -0.05472 0.00000 0.00000
21 11PZ 0.12813 0.00000 0.00000 0.01594 0.19028
22 12D 0 -0.86551 0.00000 0.00000 -0.60118 -0.23801
23 12D+1 0.00000 0.42174 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.42174 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 0.42548 0.00000 0.00000 -0.26422 -0.06501
28 13D+1 0.00000 0.27730 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.27730 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 0.00131 0.00000 0.00000 0.00536 -0.00135
33 14D+1 0.00000 0.00022 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00022 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 0.22440 0.00000 0.00000 0.04423 0.16792
38 15F+1 0.00000 -0.48423 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 -0.48423 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
44 2 H 1S -0.15802 0.00000 0.00000 -0.59861 0.03663
45 2S 1.17810 0.00000 0.00000 2.30271 0.59644
46 3S -0.96517 0.00000 0.00000 0.86942 -0.16731
47 4PX 0.00000 -0.98272 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 -0.98272 0.00000 0.00000
49 4PZ 0.97526 0.00000 0.00000 -1.02210 0.20561
50 5PX 0.00000 1.35244 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 1.35244 0.00000 0.00000
52 5PZ 0.00806 0.00000 0.00000 2.13580 0.09743
53 6D 0 0.76648 0.00000 0.00000 0.91346 -0.06264
54 6D+1 0.00000 0.89661 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.89661 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 6.80681 6.80681 8.04562 26.93207 26.93207
1 1 Be 1S 0.00000 0.00000 -0.11268 0.00000 0.00000
2 2S 0.00000 0.00000 -1.00575 0.00000 0.00000
3 3S 0.00000 0.00000 -1.85601 0.00000 0.00000
4 4S 0.00000 0.00000 0.07096 0.00000 0.00000
5 5S 0.00000 0.00000 -0.35458 0.00000 0.00000
6 6S 0.00000 0.00000 0.69855 0.00000 0.00000
7 7PX 0.00000 -0.79340 0.00000 0.00000 0.00000
8 7PY -0.79340 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 1.93591 0.00000 0.00000
10 8PX 0.00000 0.44898 0.00000 0.00000 0.00000
11 8PY 0.44898 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 1.41554 0.00000 0.00000
13 9PX 0.00000 -0.18234 0.00000 0.00000 0.00000
14 9PY -0.18234 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 -0.10235 0.00000 0.00000
16 10PX 0.00000 -0.04509 0.00000 0.00000 0.00000
17 10PY -0.04509 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.02946 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 -0.08091 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.05465 0.00000
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36 14D-2 0.00000 0.00000 0.00000 1.00093 0.00000
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38 15F+1 0.00000 -0.09089 0.00000 0.00000 0.00000
39 15F-1 -0.09089 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00074 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 2 H 1S 0.00000 0.00000 -0.34822 0.00000 0.00000
45 2S 0.00000 0.00000 3.44060 0.00000 0.00000
46 3S 0.00000 0.00000 0.36820 0.00000 0.00000
47 4PX 0.00000 -0.00904 0.00000 0.00000 0.00000
48 4PY -0.00904 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.09849 0.00000 0.00000
50 5PX 0.00000 0.13182 0.00000 0.00000 0.00000
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52 5PZ 0.00000 0.00000 1.79303 0.00000 0.00000
53 6D 0 0.00000 0.00000 0.55630 0.00000 0.00000
54 6D+1 0.00000 0.16690 0.00000 0.00000 0.00000
55 6D-1 0.16690 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00291
57 6D-2 0.00000 0.00000 0.00000 0.00291 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 26.94334 26.94334 26.96124 32.35664 35.89908
1 1 Be 1S 0.00000 0.00000 -0.04753 6.39194 0.00000
2 2S 0.00000 0.00000 0.00882 0.57223 0.00000
3 3S 0.00000 0.00000 -0.00051 -1.22708 0.00000
4 4S 0.00000 0.00000 0.03163 -0.22200 0.00000
5 5S 0.00000 0.00000 0.03186 -5.07686 0.00000
6 6S 0.00000 0.00000 0.02391 -1.14474 0.00000
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51 5PY -0.01404 0.00000 0.00000 0.00000 -0.02403
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57
V V
Eigenvalues -- 35.89908 36.65092
1 1 Be 1S 0.00000 0.59947
2 2S 0.00000 -0.37437
3 3S 0.00000 -0.59426
4 4S 0.00000 0.02225
5 5S 0.00000 -0.55055
6 6S 0.00000 -0.01615
7 7PX 0.28677 0.00000
8 7PY 0.00000 0.00000
9 7PZ 0.00000 0.67809
10 8PX -0.17054 0.00000
11 8PY 0.00000 0.00000
12 8PZ 0.00000 0.46450
13 9PX 0.06832 0.00000
14 9PY 0.00000 0.00000
15 9PZ 0.00000 -0.01791
16 10PX 1.26330 0.00000
17 10PY 0.00000 0.00000
18 10PZ 0.00000 1.27470
19 11PX -0.82950 0.00000
20 11PY 0.00000 0.00000
21 11PZ 0.00000 -0.95571
22 12D 0 0.00000 -0.38971
23 12D+1 -0.01807 0.00000
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27 13D 0 0.00000 -0.14218
28 13D+1 -0.00148 0.00000
29 13D-1 0.00000 0.00000
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31 13D-2 0.00000 0.00000
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33 14D+1 0.00131 0.00000
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44 2 H 1S 0.00000 -0.09330
45 2S 0.00000 1.11466
46 3S 0.00000 0.16083
47 4PX 0.00042 0.00000
48 4PY 0.00000 0.00000
49 4PZ 0.00000 0.01979
50 5PX -0.02403 0.00000
51 5PY 0.00000 0.00000
52 5PZ 0.00000 0.59016
53 6D 0 0.00000 0.14167
54 6D+1 -0.02954 0.00000
55 6D-1 0.00000 0.00000
56 6D+2 0.00000 0.00000
57 6D-2 0.00000 0.00000
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 1.01523
2 2S -0.09340 0.25843
3 3S -0.01721 0.10268 0.04465
4 4S -0.03121 0.11360 0.04089 0.05578
5 5S -0.00077 0.00065 0.00005 0.00054 0.00001
6 6S 0.00108 0.00031 -0.00116 0.00184 0.00008
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 -0.00743 0.06171 0.01258 0.04308 0.00086
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ -0.02713 0.12726 0.03496 0.07677 0.00124
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ -0.01970 0.07525 0.02490 0.03979 0.00049
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ -0.00003 0.00010 0.00002 0.00007 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 -0.00366 0.01117 0.00477 0.00449 0.00001
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44 2 H 1S -0.01453 0.01553 0.01657 -0.00693 -0.00057
45 2S -0.02351 0.02219 0.02662 -0.01379 -0.00099
46 3S -0.01917 0.01945 0.02124 -0.00934 -0.00075
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ -0.00015 0.00099 0.00077 -0.00004 -0.00002
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ -0.00174 0.00373 0.00259 0.00019 -0.00006
53 6D 0 0.00010 0.00053 0.00039 0.00001 -0.00001
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57 6D-2 0.00000 0.00000 0.00000 0.00000 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 6S 0.00050
7 7PX 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000
9 7PZ 0.00475 0.00000 0.00000 0.05846
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12 8PZ 0.00626 0.00000 0.00000 0.08748 0.00000
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15 9PZ 0.00206 0.00000 0.00000 0.03636 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00001 0.00000 0.00000 0.00010 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00001 0.00000 0.00000 0.00008 0.00000
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44 2 H 1S -0.00402 0.00000 0.00000 -0.03404 0.00000
45 2S -0.00689 0.00000 0.00000 -0.05932 0.00000
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51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ -0.00042 0.00000 0.00000 -0.00308 0.00000
53 6D 0 -0.00007 0.00000 0.00000 -0.00049 0.00000
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56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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 8PY 0.00000
12 8PZ 0.00000 0.13721
13 9PX 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.06107 0.00000 0.00000 0.02965
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 0.00015 0.00000 0.00000 0.00006
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 0.00005 0.00000 0.00000 -0.00002
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25 12D+2 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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36 14D-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
44 2 H 1S 0.00000 -0.04164 0.00000 0.00000 -0.01135
45 2S 0.00000 -0.07344 0.00000 0.00000 -0.02071
46 3S 0.00000 -0.05450 0.00000 0.00000 -0.01498
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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49 4PZ 0.00000 -0.00123 0.00000 0.00000 -0.00026
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 -0.00335 0.00000 0.00000 -0.00058
53 6D 0 0.00000 -0.00055 0.00000 0.00000 -0.00010
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56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
updated data
2019-04-09 14:51:49 +02:00
16 10PX 0.00000
17 10PY 0.00000 0.00000
18 10PZ 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
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45 2S 0.00000 0.00000 -0.00011 0.00000 0.00000
46 3S 0.00000 0.00000 -0.00008 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
updated data
2019-04-09 14:51:49 +02:00
21 11PZ 0.00000
22 12D 0 -0.00002 0.00065
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24 12D-1 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 -0.00002 0.00044 0.00000 0.00000 0.00000
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Mixed core
2019-04-01 12:09:35 +02:00
26 27 28 29 30
updated data
2019-04-09 14:51:49 +02:00
26 12D-2 0.00000
27 13D 0 0.00000 0.00051
28 13D+1 0.00000 0.00000 0.00000
29 13D-1 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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45 2S 0.00000 0.00268 0.00000 0.00000 0.00000
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47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00008 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00027 0.00000 0.00000 0.00000
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
31 32 33 34 35
updated data
2019-04-09 14:51:49 +02:00
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
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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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45 2S 0.00000 0.00010 0.00000 0.00000 0.00000
46 3S 0.00000 0.00007 0.00000 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
36 37 38 39 40
updated data
2019-04-09 14:51:49 +02:00
36 14D-2 0.00000
37 15F 0 0.00000 0.00003
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 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
44 2 H 1S 0.00000 -0.00089 0.00000 0.00000 0.00000
45 2S 0.00000 -0.00151 0.00000 0.00000 0.00000
46 3S 0.00000 -0.00116 0.00000 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 -0.00010 0.00000 0.00000 0.00000
53 6D 0 0.00000 -0.00002 0.00000 0.00000 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 15F-2 0.00000
42 15F+3 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
44 2 H 1S 0.00000 0.00000 0.00000 0.03353
45 2S 0.00000 0.00000 0.00000 0.05714 0.09745
46 3S 0.00000 0.00000 0.00000 0.04355 0.07423
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00119 0.00203
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00000 0.00000 0.00366 0.00620
53 6D 0 0.00000 0.00000 0.00000 0.00057 0.00096
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55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 3S 0.05657
47 4PX 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000
49 4PZ 0.00155 0.00000 0.00000 0.00004
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00474 0.00000 0.00000 0.00013 0.00000
53 6D 0 0.00074 0.00000 0.00000 0.00002 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PY 0.00000
52 5PZ 0.00000 0.00042
53 6D 0 0.00000 0.00006 0.00001
54 6D+1 0.00000 0.00000 0.00000 0.00000
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56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57
56 6D+2 0.00000
57 6D-2 0.00000 0.00000
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 0.99927
2 2S -0.03565 0.04951
3 3S 0.00261 0.03101 0.02006
4 4S -0.00160 0.00649 0.00414 0.00086
5 5S -0.00044 -0.00055 -0.00036 -0.00007 0.00001
6 6S 0.00239 -0.00441 -0.00278 -0.00058 0.00005
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 0.01792 -0.03001 -0.01889 -0.00394 0.00034
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 0.01640 -0.03023 -0.01907 -0.00398 0.00034
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 0.00198 -0.00319 -0.00200 -0.00042 0.00004
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 0.00001 -0.00006 -0.00004 -0.00001 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 0.00077 -0.00019 -0.00011 -0.00002 0.00000
22 12D 0 -0.00323 0.00558 0.00352 0.00073 -0.00006
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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 -0.00147 0.00325 0.00205 0.00043 -0.00004
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 -0.00019 0.00008 0.00004 0.00001 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
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00058 -0.00113 -0.00071 -0.00015 0.00001
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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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
44 2 H 1S -0.02104 0.03907 0.02465 0.00514 -0.00044
45 2S -0.03563 0.06604 0.04167 0.00869 -0.00074
46 3S -0.02779 0.05065 0.03195 0.00666 -0.00057
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ -0.00027 0.00144 0.00092 0.00019 -0.00002
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ -0.00196 0.00451 0.00286 0.00059 -0.00005
53 6D 0 0.00006 0.00069 0.00045 0.00009 -0.00001
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 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 6S 0.00039
7 7PX 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000
9 7PZ 0.00268 0.00000 0.00000 0.01820
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 0.00270 0.00000 0.00000 0.01834 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 0.00028 0.00000 0.00000 0.00193 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 0.00001 0.00000 0.00000 0.00004 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 0.00002 0.00000 0.00000 0.00011 0.00000
22 12D 0 -0.00050 0.00000 0.00000 -0.00339 0.00000
23 12D+1 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 -0.00029 0.00000 0.00000 -0.00197 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 -0.00001 0.00000 0.00000 -0.00005 0.00000
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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 0.00010 0.00000 0.00000 0.00069 0.00000
38 15F+1 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
44 2 H 1S -0.00349 0.00000 0.00000 -0.02371 0.00000
45 2S -0.00590 0.00000 0.00000 -0.04008 0.00000
46 3S -0.00452 0.00000 0.00000 -0.03074 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ -0.00013 0.00000 0.00000 -0.00088 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ -0.00040 0.00000 0.00000 -0.00274 0.00000
53 6D 0 -0.00006 0.00000 0.00000 -0.00042 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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 8PY 0.00000
12 8PZ 0.00000 0.01849
13 9PX 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00195 0.00000 0.00000 0.00021
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 0.00004 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 0.00011 0.00000 0.00000 0.00001
22 12D 0 0.00000 -0.00341 0.00000 0.00000 -0.00036
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 -0.00199 0.00000 0.00000 -0.00021
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 -0.00005 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 0.00069 0.00000 0.00000 0.00007
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
44 2 H 1S 0.00000 -0.02389 0.00000 0.00000 -0.00252
45 2S 0.00000 -0.04039 0.00000 0.00000 -0.00425
46 3S 0.00000 -0.03098 0.00000 0.00000 -0.00326
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 -0.00088 0.00000 0.00000 -0.00009
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 -0.00276 0.00000 0.00000 -0.00029
53 6D 0 0.00000 -0.00042 0.00000 0.00000 -0.00004
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
updated data
2019-04-09 14:51:49 +02:00
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 -0.00001 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
44 2 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000
45 2S 0.00000 0.00000 -0.00008 0.00000 0.00000
46 3S 0.00000 0.00000 -0.00006 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
updated data
2019-04-09 14:51:49 +02:00
21 11PZ 0.00000
22 12D 0 -0.00002 0.00063
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 -0.00001 0.00037 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 0.00001 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 -0.00013 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
44 2 H 1S -0.00015 0.00441 0.00000 0.00000 0.00000
45 2S -0.00025 0.00746 0.00000 0.00000 0.00000
46 3S -0.00019 0.00572 0.00000 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ -0.00001 0.00016 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ -0.00002 0.00051 0.00000 0.00000 0.00000
53 6D 0 0.00000 0.00008 0.00000 0.00000 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
26 27 28 29 30
updated data
2019-04-09 14:51:49 +02:00
26 12D-2 0.00000
27 13D 0 0.00000 0.00021
28 13D+1 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 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 -0.00007 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
44 2 H 1S 0.00000 0.00257 0.00000 0.00000 0.00000
45 2S 0.00000 0.00434 0.00000 0.00000 0.00000
46 3S 0.00000 0.00333 0.00000 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00010 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00030 0.00000 0.00000 0.00000
53 6D 0 0.00000 0.00005 0.00000 0.00000 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
31 32 33 34 35
updated data
2019-04-09 14:51:49 +02:00
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
44 2 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000
45 2S 0.00000 0.00010 0.00000 0.00000 0.00000
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Mixed core
2019-04-01 12:09:35 +02:00
36 37 38 39 40
updated data
2019-04-09 14:51:49 +02:00
36 14D-2 0.00000
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46 47 48 49 50
46 3S 0.05191
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51 52 53 54 55
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56 57
56 6D+2 0.00000
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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 2.01450
2 2S -0.00738 0.30794
3 3S -0.00629 0.10577 0.06470
4 4S -0.00441 0.10407 0.02673 0.05664
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6 6S 0.00313 -0.00055 -0.00226 0.00023 0.00010
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12 8PZ 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
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44 2 H 1S -0.00027 0.01160 0.00658 -0.00029 0.00000
45 2S -0.00482 0.04211 0.02672 -0.00207 -0.00009
46 3S -0.00606 0.04972 0.02841 -0.00192 -0.00011
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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49 4PZ -0.00001 0.00020 0.00024 0.00000 0.00000
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51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ -0.00065 0.00217 0.00246 0.00009 -0.00001
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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 6S 0.00090
7 7PX 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.07667
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.06737 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 0.00990 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00002 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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44 2 H 1S -0.00008 0.00000 0.00000 0.01234 0.00000
45 2S -0.00144 0.00000 0.00000 0.03840 0.00000
46 3S -0.00171 0.00000 0.00000 0.01772 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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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 8PY 0.00000
12 8PZ 0.00000 0.15570
13 9PX 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.04511 0.00000 0.00000 0.02985
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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44 2 H 1S 0.00000 0.02264 0.00000 0.00000 0.00256
45 2S 0.00000 0.07075 0.00000 0.00000 0.01040
46 3S 0.00000 0.04563 0.00000 0.00000 0.01019
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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49 4PZ 0.00000 0.00016 0.00000 0.00000 -0.00001
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PZ 0.00000 0.00082 0.00000 0.00000 -0.00009
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
updated data
2019-04-09 14:51:49 +02:00
16 10PX 0.00000
17 10PY 0.00000 0.00000
18 10PZ 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
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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36 14D-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
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
46 3S 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
updated data
2019-04-09 14:51:49 +02:00
21 11PZ 0.00000
22 12D 0 0.00000 0.00128
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 0.00067 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
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44 2 H 1S 0.00000 0.00342 0.00000 0.00000 0.00000
45 2S 0.00002 0.00594 0.00000 0.00000 0.00000
46 3S 0.00001 0.00138 0.00000 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00007 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PZ 0.00000 0.00010 0.00000 0.00000 0.00000
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
26 27 28 29 30
updated data
2019-04-09 14:51:49 +02:00
26 12D-2 0.00000
27 13D 0 0.00000 0.00073
28 13D+1 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 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
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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
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
44 2 H 1S 0.00000 0.00165 0.00000 0.00000 0.00000
45 2S 0.00000 0.00346 0.00000 0.00000 0.00000
46 3S 0.00000 0.00120 0.00000 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
31 32 33 34 35
updated data
2019-04-09 14:51:49 +02:00
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
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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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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
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44 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
46 3S 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
36 37 38 39 40
updated data
2019-04-09 14:51:49 +02:00
36 14D-2 0.00000
37 15F 0 0.00000 0.00005
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
44 2 H 1S 0.00000 0.00075 0.00000 0.00000 0.00000
45 2S 0.00000 0.00083 0.00000 0.00000 0.00000
46 3S 0.00000 0.00010 0.00000 0.00000 0.00000
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 15F-2 0.00000
42 15F+3 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
44 2 H 1S 0.00000 0.00000 0.00000 0.06441
45 2S 0.00000 0.00000 0.00000 0.07723 0.18569
46 3S 0.00000 0.00000 0.00000 0.03122 0.11195
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 3S 0.10847
47 4PX 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000
49 4PZ 0.00000 0.00000 0.00000 0.00009
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00000 0.00000 0.00000 0.00016 0.00000
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PY 0.00000
52 5PZ 0.00000 0.00083
53 6D 0 0.00000 0.00000 0.00002
54 6D+1 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57
56 6D+2 0.00000
57 6D-2 0.00000 0.00000
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 1.98659 0.99372 0.99287 0.00085
2 2S 0.61567 0.46157 0.15410 0.30747
3 3S 0.25308 0.16783 0.08524 0.08259
4 4S 0.17913 0.16129 0.01784 0.14345
5 5S -0.00131 -0.00074 -0.00058 -0.00016
6 6S -0.00189 -0.00059 -0.00129 0.00070
7 7PX 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.22558 0.16591 0.05966 0.10625
10 8PX 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.40817 0.32628 0.08189 0.24438
13 9PX 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.10792 0.10180 0.00612 0.09567
16 10PX 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00003 0.00002 0.00001 0.00001
19 11PX 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00014 0.00006 0.00008 -0.00002
22 12D 0 0.01286 0.00633 0.00653 -0.00021
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 0.00763 0.00328 0.00434 -0.00106
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 0.00170 0.00085 0.00085 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
44 2 H 1S 0.23376 0.12128 0.11248 0.00880
45 2S 0.56508 0.29086 0.27423 0.01663
46 3S 0.39621 0.19550 0.20071 -0.00521
47 4PX 0.00000 0.00000 0.00000 0.00000
48 4PY 0.00000 0.00000 0.00000 0.00000
49 4PZ 0.00135 0.00068 0.00067 0.00001
50 5PX 0.00000 0.00000 0.00000 0.00000
51 5PY 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00802 0.00394 0.00408 -0.00014
53 6D 0 0.00029 0.00015 0.00014 0.00000
54 6D+1 0.00000 0.00000 0.00000 0.00000
55 6D-1 0.00000 0.00000 0.00000 0.00000
56 6D+2 0.00000 0.00000 0.00000 0.00000
57 6D-2 0.00000 0.00000 0.00000 0.00000
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 3.391197 0.404085
2 H 0.404085 0.800632
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 0.996278 -0.016369
2 H -0.016369 0.036460
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 0.204717 0.979909
2 H -0.204717 0.020091
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>= 23.3561
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= 0.2935 Tot= 0.2935
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= -6.5898 YY= -6.5898 ZZ= -11.2962
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= 1.5688 YY= 1.5688 ZZ= -3.1376
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= -5.6188 XYY= 0.0000
XXY= 0.0000 XXZ= -1.0456 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.0456 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= -12.4024 YYYY= -12.4024 ZZZZ= -42.9384 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= -4.1341 XXZZ= -9.0906 YYZZ= -9.0906
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=-3.793243035945D+01 KE= 1.514826470256D+01
Symmetry A1 KE= 1.514826470256D+01
Symmetry A2 KE= 2.190361656130D-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 -4.715567 6.774184
2 O -0.483431 0.562095
3 O -0.310131 0.475706
4 V 0.042591 0.187806
5 V 0.042591 0.187806
6 V 0.117797 0.189049
7 V 0.157205 0.302606
8 V 0.243450 0.514280
9 V 0.243450 0.514280
10 V 0.262218 0.421918
11 V 0.442493 0.558143
12 V 0.442493 0.558143
13 V 0.459557 0.555209
14 V 0.459557 0.555209
15 V 0.502840 0.703984
16 V 0.743214 1.312814
17 V 0.773260 1.049415
18 V 0.841648 1.666612
19 V 0.967748 1.761466
20 V 0.967748 1.761466
21 V 1.067328 1.224688
22 V 1.067328 1.224688
23 V 1.284677 1.462500
24 V 1.284677 1.462500
25 V 1.290716 1.463172
26 V 1.290716 1.463172
27 V 1.364154 1.690906
28 V 1.364154 1.690906
29 V 1.371618 1.707254
30 V 1.371618 1.707254
31 V 1.423862 1.777879
32 V 1.586941 1.775221
33 V 1.609271 1.762466
34 V 1.609271 1.762466
35 V 1.792471 2.624265
36 V 3.062054 4.259779
37 V 3.692228 3.895828
38 V 3.692228 3.895828
39 V 3.997846 4.433983
40 V 3.997846 4.433983
41 V 4.220540 5.023924
42 V 4.357311 4.727541
43 V 4.357311 4.727541
44 V 4.621841 5.272878
45 V 5.715302 10.891628
46 V 6.806812 10.375752
47 V 6.806812 10.375752
48 V 8.045617 11.374866
49 V 26.932066 32.193317
50 V 26.932066 32.193317
51 V 26.943337 32.198675
52 V 26.943337 32.198675
53 V 26.961237 32.215034
54 V 32.356641 54.763301
55 V 35.899080 45.939890
56 V 35.899080 45.939890
57 V 36.650922 46.728660
Total kinetic energy from orbitals= 1.562397098743D+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) 0.27323 -171.69557 -61.26525 -57.27148
2 H(1) 0.01480 66.16140 23.60803 22.06907
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 -0.058687 -0.058687 0.117374
2 Atom -0.011478 -0.011478 0.022957
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 -0.0587 4.402 1.571 1.468 1.0000 0.0000 0.0000
1 Be(9) Bbb -0.0587 4.402 1.571 1.468 0.0000 1.0000 0.0000
Bcc 0.1174 -8.804 -3.142 -2.937 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 -0.0115 -6.124 -2.185 -2.043 0.0000 1.0000 0.0000
2 H(1) Bbb -0.0115 -6.124 -2.185 -2.043 1.0000 0.0000 0.0000
Bcc 0.0230 12.249 4.371 4.086 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 11:31:56 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-40-2\SP\ROCCSD(T)-FC1\Gen\Be1H1(2)\LOOS\09-Apr-2019\0
\\#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\B
e\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1524026\M
P2=-15.2264049\MP3=-15.2363911\PUHF=-15.1524026\PMP2-0=-15.2264049\MP4
SDQ=-15.238509\CCSD=-15.2396501\CCSD(T)=-15.2403267\RMSD=1.052e-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
ON THE SURVIVAL OF THE FITTEST -
"STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY,
SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN
AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT
MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING
FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES
MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE."
-- ALAN KAY, SCI.AM. SEPTEMBER 1984
Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds.
File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Apr 9 11:31:56 2019.
Reference in New Issue Copy Permalink