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srDFT_G2/G09/Large_core/Molecules/avtz/BeH.out

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aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=BeH.inp
Output=BeH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-115746.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115747.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 2.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Be
H 1 RBEH
Variables:
RBEH 1.34381
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 9 1
AtmWgt= 9.0121825 1.0078250
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= 5.2880000 0.0000000
NMagM= -1.1779000 2.7928460
AtZNuc= 4.0000000 1.0000000
Leave Link 101 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.343807
---------------------------------------------------------------------
Stoichiometry BeH(2)
Framework group C*V[C*(HBe)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.268761
2 1 0 0.000000 0.000000 -1.075046
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
Leave Link 202 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 43 were deleted.
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
Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.507885565813
0.1699831000D-01 0.1000000000D+01
Atom Be1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.507885565813
0.7436000000D+01 0.3654877802D-01
0.1577000000D+01 0.2139751205D+00
0.4352000000D+00 0.8448841030D+00
Atom Be1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.507885565813
0.1438000000D+00 0.1000000000D+01
Atom Be1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.507885565813
0.4994000000D-01 0.1000000000D+01
Atom Be1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.507885565813
0.1209716000D-01 0.1000000000D+01
Atom Be1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.507885565813
0.3480000000D+00 0.1000000000D+01
Atom Be1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.507885565813
0.1803000000D+00 0.1000000000D+01
Atom Be1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.507885565813
0.3932259000D-01 0.1000000000D+01
Atom Be1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.507885565813
0.3250000000D+00 0.1000000000D+01
Atom Be1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.507885565813
0.1005965000D+00 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.031542263251
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.031542263251
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.031542263251
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.031542263251
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -2.031542263251
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.031542263251
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.031542263251
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.031542263251
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.031542263251
0.2470000000D+00 0.1000000000D+01
There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
There are 30 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 16 symmetry adapted basis functions of B1 symmetry.
There are 16 symmetry adapted basis functions of B2 symmetry.
69 basis functions, 101 primitive gaussians, 80 cartesian basis functions
3 alpha electrons 2 beta electrons
nuclear repulsion energy 1.5751579762 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 69 RedAO= T EigKep= 2.02D-03 NBF= 30 7 16 16
NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
Leave Link 302 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 3.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -15.1154884714453
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
(DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (PI) (PI) (SG) (SG)
The electronic state of the initial guess is 2-SG.
Leave Link 401 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 4.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4928204.
IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
LenX= 13420219505 LenY= 13420212664
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -15.1334877330960
DIIS: error= 2.11D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -15.1334877330960 IErMin= 1 ErrMin= 2.11D-02
ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 2.54D-02
IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.143 Goal= None Shift= 0.000
GapD= 0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.37D-03 MaxDP=1.40D-01 OVMax= 1.52D-01
Cycle 2 Pass 1 IDiag 1:
E= -15.1413381042676 Delta-E= -0.007850371172 Rises=F Damp=T
DIIS: error= 1.04D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -15.1413381042676 IErMin= 2 ErrMin= 1.04D-02
ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-03 BMatP= 2.54D-02
IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01
Coeff-Com: -0.866D+00 0.187D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.776D+00 0.178D+01
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=4.60D-03 MaxDP=1.39D-01 DE=-7.85D-03 OVMax= 1.95D-01
Cycle 3 Pass 1 IDiag 1:
E= -15.1449100226870 Delta-E= -0.003571918419 Rises=F Damp=F
DIIS: error= 9.07D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -15.1449100226870 IErMin= 3 ErrMin= 9.07D-03
ErrMax= 9.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 6.48D-03
IDIUse=3 WtCom= 9.09D-01 WtEn= 9.07D-02
Coeff-Com: -0.562D+00 0.107D+01 0.494D+00
Coeff-En: 0.000D+00 0.221D+00 0.779D+00
Coeff: -0.511D+00 0.992D+00 0.520D+00
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=4.48D-03 MaxDP=1.39D-01 DE=-3.57D-03 OVMax= 1.39D-01
Cycle 4 Pass 1 IDiag 1:
E= -15.1515317500349 Delta-E= -0.006621727348 Rises=F Damp=F
DIIS: error= 4.42D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -15.1515317500349 IErMin= 4 ErrMin= 4.42D-03
ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 1.78D-03
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02
Coeff-Com: -0.393D+00 0.735D+00 0.208D+00 0.450D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.375D+00 0.702D+00 0.199D+00 0.474D+00
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=9.93D-04 MaxDP=2.55D-02 DE=-6.62D-03 OVMax= 2.01D-02
Cycle 5 Pass 1 IDiag 1:
E= -15.1518667520168 Delta-E= -0.000335001982 Rises=F Damp=F
DIIS: error= 3.37D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -15.1518667520168 IErMin= 5 ErrMin= 3.37D-03
ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 2.56D-04
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02
Coeff-Com: -0.199D+00 0.375D+00-0.376D-01-0.288D+00 0.115D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.192D+00 0.363D+00-0.363D-01-0.279D+00 0.114D+01
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=1.23D-03 MaxDP=3.09D-02 DE=-3.35D-04 OVMax= 2.73D-02
Cycle 6 Pass 1 IDiag 1:
E= -15.1522624107611 Delta-E= -0.000395658744 Rises=F Damp=F
DIIS: error= 1.54D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -15.1522624107611 IErMin= 6 ErrMin= 1.54D-03
ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 1.43D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
Coeff-Com: 0.231D-01-0.399D-01-0.994D-01-0.717D+00 0.598D+00 0.124D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.227D-01-0.393D-01-0.979D-01-0.706D+00 0.589D+00 0.123D+01
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=4.63D-04 MaxDP=1.17D-02 DE=-3.96D-04 OVMax= 2.83D-02
Cycle 7 Pass 1 IDiag 1:
E= -15.1523745719535 Delta-E= -0.000112161192 Rises=F Damp=F
DIIS: error= 3.80D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -15.1523745719535 IErMin= 7 ErrMin= 3.80D-04
ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 3.70D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03
Coeff-Com: 0.704D-02-0.139D-01 0.266D-01-0.157D+00-0.101D+00 0.558D+00
Coeff-Com: 0.680D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.702D-02-0.138D-01 0.265D-01-0.156D+00-0.101D+00 0.556D+00
Coeff: 0.681D+00
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=2.14D-04 MaxDP=5.39D-03 DE=-1.12D-04 OVMax= 8.49D-03
Cycle 8 Pass 1 IDiag 1:
E= -15.1523899004440 Delta-E= -0.000015328491 Rises=F Damp=F
DIIS: error= 5.06D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -15.1523899004440 IErMin= 8 ErrMin= 5.06D-05
ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 3.81D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.161D-02-0.309D-02 0.354D-02 0.251D-01-0.340D-01 0.128D-01
Coeff-Com: 0.116D+00 0.878D+00
Coeff: 0.161D-02-0.309D-02 0.354D-02 0.251D-01-0.340D-01 0.128D-01
Coeff: 0.116D+00 0.878D+00
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.29D-05 MaxDP=6.49D-04 DE=-1.53D-05 OVMax= 8.32D-04
Cycle 9 Pass 1 IDiag 1:
E= -15.1523901067209 Delta-E= -0.000000206277 Rises=F Damp=F
DIIS: error= 9.26D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -15.1523901067209 IErMin= 9 ErrMin= 9.26D-06
ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 6.23D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.765D-03-0.138D-02-0.109D-02 0.751D-02 0.267D-03-0.105D-01
Coeff-Com: 0.486D-02 0.161D+00 0.838D+00
Coeff: 0.765D-03-0.138D-02-0.109D-02 0.751D-02 0.267D-03-0.105D-01
Coeff: 0.486D-02 0.161D+00 0.838D+00
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=5.21D-06 MaxDP=1.34D-04 DE=-2.06D-07 OVMax= 1.10D-04
Cycle 10 Pass 1 IDiag 1:
E= -15.1523901080374 Delta-E= -0.000000001316 Rises=F Damp=F
DIIS: error= 5.62D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -15.1523901080374 IErMin=10 ErrMin= 5.62D-06
ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 1.33D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.132D-03-0.243D-03-0.104D-03 0.100D-02 0.188D-02-0.301D-02
Coeff-Com: -0.292D-02 0.130D-01 0.178D+00 0.812D+00
Coeff: 0.132D-03-0.243D-03-0.104D-03 0.100D-02 0.188D-02-0.301D-02
Coeff: -0.292D-02 0.130D-01 0.178D+00 0.812D+00
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=4.83D-06 MaxDP=1.31D-04 DE=-1.32D-09 OVMax= 8.90D-05
Cycle 11 Pass 1 IDiag 1:
E= -15.1523901104788 Delta-E= -0.000000002441 Rises=F Damp=F
DIIS: error= 1.05D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -15.1523901104788 IErMin=11 ErrMin= 1.05D-06
ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 6.41D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.759D-04 0.133D-03 0.217D-03-0.571D-03 0.416D-04 0.869D-03
Coeff-Com: -0.325D-03-0.134D-01-0.923D-01 0.141D+00 0.965D+00
Coeff: -0.759D-04 0.133D-03 0.217D-03-0.571D-03 0.416D-04 0.869D-03
Coeff: -0.325D-03-0.134D-01-0.923D-01 0.141D+00 0.965D+00
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=5.27D-07 MaxDP=1.55D-05 DE=-2.44D-09 OVMax= 2.76D-05
Cycle 12 Pass 1 IDiag 1:
E= -15.1523901105025 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 7.68D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -15.1523901105025 IErMin=12 ErrMin= 7.68D-07
ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.85D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.647D-05 0.126D-04 0.114D-05-0.997D-05-0.580D-03 0.469D-03
Coeff-Com: 0.829D-03-0.402D-05-0.275D-01-0.834D-01 0.726D-01 0.104D+01
Coeff: -0.647D-05 0.126D-04 0.114D-05-0.997D-05-0.580D-03 0.469D-03
Coeff: 0.829D-03-0.402D-05-0.275D-01-0.834D-01 0.726D-01 0.104D+01
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.67D-07 MaxDP=9.34D-06 DE=-2.37D-11 OVMax= 1.46D-05
Cycle 13 Pass 1 IDiag 1:
E= -15.1523901105498 Delta-E= -0.000000000047 Rises=F Damp=F
DIIS: error= 2.21D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -15.1523901105498 IErMin=13 ErrMin= 2.21D-08
ErrMax= 2.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 1.12D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.387D-06-0.867D-06 0.214D-05 0.207D-04 0.418D-04-0.855D-04
Coeff-Com: -0.461D-04 0.425D-03 0.458D-02 0.910D-02-0.144D-01-0.511D-01
Coeff-Com: 0.105D+01
Coeff: 0.387D-06-0.867D-06 0.214D-05 0.207D-04 0.418D-04-0.855D-04
Coeff: -0.461D-04 0.425D-03 0.458D-02 0.910D-02-0.144D-01-0.511D-01
Coeff: 0.105D+01
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.24D-08 MaxDP=7.11D-07 DE=-4.73D-11 OVMax= 6.64D-07
Cycle 14 Pass 1 IDiag 1:
E= -15.1523901105499 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 7.46D-09 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -15.1523901105499 IErMin=14 ErrMin= 7.46D-09
ErrMax= 7.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-15 BMatP= 2.46D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.672D-06-0.122D-05-0.106D-05-0.159D-05 0.291D-04-0.182D-04
Coeff-Com: -0.387D-04-0.105D-04 0.125D-02 0.375D-02-0.428D-02-0.535D-01
Coeff-Com: 0.466D-01 0.101D+01
Coeff: 0.672D-06-0.122D-05-0.106D-05-0.159D-05 0.291D-04-0.182D-04
Coeff: -0.387D-04-0.105D-04 0.125D-02 0.375D-02-0.428D-02-0.535D-01
Coeff: 0.466D-01 0.101D+01
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=5.32D-09 MaxDP=1.69D-07 DE=-9.24D-14 OVMax= 2.03D-07
SCF Done: E(ROHF) = -15.1523901105 A.U. after 14 cycles
NFock= 14 Conv=0.53D-08 -V/T= 2.0005
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.514520218643D+01 PE=-3.792896607151D+01 EE= 6.056215798306D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Thu Apr 4 19:48:48 2019, MaxMem= 13421772800 cpu: 16.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 4.74D-04
Largest core mixing into a valence orbital is 7.38D-05
Largest valence mixing into a core orbital is 5.00D-04
Largest core mixing into a valence orbital is 6.40D-05
Range of M.O.s used for correlation: 2 69
NBasis= 69 NAE= 3 NBE= 2 NFC= 1 NFV= 0
NROrb= 68 NOA= 2 NOB= 1 NVA= 66 NVB= 67
**** Warning!!: The largest alpha MO coefficient is 0.15257053D+02
**** Warning!!: The largest beta MO coefficient is 0.15248263D+02
Singles contribution to E2= -0.1447038754D-03
Leave Link 801 at Thu Apr 4 19:48:48 2019, MaxMem= 13421772800 cpu: 7.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 13421458024
LASXX= 79921 LTotXX= 79921 LenRXX= 79921
LTotAB= 85185 MaxLAS= 440640 LenRXY= 440640
NonZer= 465936 LenScr= 1310720 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1831281
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 13421458024
LASXX= 40321 LTotXX= 40321 LenRXX= 220320
LTotAB= 40185 MaxLAS= 220320 LenRXY= 40185
NonZer= 232968 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 981401
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.9351544388D-03 E2= -0.1540771519D-02
alpha-beta T2 = 0.1431315891D-01 E2= -0.3189671838D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1007679785D+01
E2 = -0.3358219377D-01 EUMP2 = -0.15185972304321D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.15152390111D+02 E(PMP2)= -0.15185972304D+02
Leave Link 804 at Thu Apr 4 19:48:49 2019, MaxMem= 13421772800 cpu: 10.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
MP4(R+Q)= 0.73710879D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 4.1860306D-03 conv= 1.00D-05.
RLE energy= -0.0330791680
E3= -0.68576935D-02 EROMP3= -0.15192829998D+02
E4(SDQ)= -0.18858095D-02 ROMP4(SDQ)= -0.15194715807D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.33071344E-01 E(Corr)= -15.185461454
NORM(A)= 0.10073912D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.8734961D-02 conv= 1.00D-05.
RLE energy= -0.0335416282
DE(Corr)= -0.39819173E-01 E(CORR)= -15.192209283 Delta=-6.75D-03
NORM(A)= 0.10076548D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.6351302D-02 conv= 1.00D-05.
RLE energy= -0.0358436387
DE(Corr)= -0.39965425E-01 E(CORR)= -15.192355536 Delta=-1.46D-04
NORM(A)= 0.10091772D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.3825356D-02 conv= 1.00D-05.
RLE energy= -0.0486286585
DE(Corr)= -0.40750614E-01 E(CORR)= -15.193140725 Delta=-7.85D-04
NORM(A)= 0.10235587D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.9766485D-02 conv= 1.00D-05.
RLE energy= -0.0459887019
DE(Corr)= -0.45226341E-01 E(CORR)= -15.197616452 Delta=-4.48D-03
NORM(A)= 0.10201765D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.4267735D-02 conv= 1.00D-05.
RLE energy= -0.0434781338
DE(Corr)= -0.44346768E-01 E(CORR)= -15.196736879 Delta= 8.80D-04
NORM(A)= 0.10170267D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.3116341D-04 conv= 1.00D-05.
RLE energy= -0.0435152448
DE(Corr)= -0.43491524E-01 E(CORR)= -15.195881635 Delta= 8.55D-04
NORM(A)= 0.10171040D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.5068670D-04 conv= 1.00D-05.
RLE energy= -0.0435010691
DE(Corr)= -0.43507568E-01 E(CORR)= -15.195897678 Delta=-1.60D-05
NORM(A)= 0.10170786D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.4995655D-05 conv= 1.00D-05.
RLE energy= -0.0435025392
DE(Corr)= -0.43502033E-01 E(CORR)= -15.195892143 Delta= 5.53D-06
NORM(A)= 0.10170805D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.7129535D-05 conv= 1.00D-05.
RLE energy= -0.0435023519
DE(Corr)= -0.43502448E-01 E(CORR)= -15.195892558 Delta=-4.15D-07
NORM(A)= 0.10170798D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 6.5066682D-06 conv= 1.00D-05.
RLE energy= -0.0435023753
DE(Corr)= -0.43502332E-01 E(CORR)= -15.195892442 Delta= 1.16D-07
NORM(A)= 0.10170801D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.5563519D-06 conv= 1.00D-05.
RLE energy= -0.0435023792
DE(Corr)= -0.43502373E-01 E(CORR)= -15.195892483 Delta=-4.09D-08
NORM(A)= 0.10170801D+01
CI/CC converged in 12 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 1.56D-06 Conv= 1.00D-05
Largest amplitude= 2.77D-02
Time for triples= 379.92 seconds.
T4(CCSD)= -0.55324262D-03
T5(CCSD)= -0.22209031D-05
CCSD(T)= -0.15196447947D+02
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:49:10 2019, MaxMem= 13421772800 cpu: 486.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
(PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (PI) (PI) (SG) (SG)
The electronic state is 2-SG.
Alpha occ. eigenvalues -- -4.71566 -0.48349 -0.31021
Alpha virt. eigenvalues -- 0.01887 0.01887 0.02556 0.03488 0.06434
Alpha virt. eigenvalues -- 0.06434 0.09274 0.11475 0.11594 0.11594
Alpha virt. eigenvalues -- 0.12352 0.12352 0.21274 0.24911 0.25755
Alpha virt. eigenvalues -- 0.25755 0.30538 0.34033 0.34033 0.41371
Alpha virt. eigenvalues -- 0.41371 0.41375 0.41375 0.42034 0.42034
Alpha virt. eigenvalues -- 0.42517 0.52237 0.52237 0.58675 0.67724
Alpha virt. eigenvalues -- 0.67724 0.69620 0.89984 0.93513 0.95045
Alpha virt. eigenvalues -- 0.95045 1.05877 1.05877 1.11210 1.11210
Alpha virt. eigenvalues -- 1.24316 1.42266 1.42266 1.42742 1.42742
Alpha virt. eigenvalues -- 1.45107 1.45107 1.46586 1.51780 1.51780
Alpha virt. eigenvalues -- 1.51840 1.51840 1.69655 1.93963 1.93963
Alpha virt. eigenvalues -- 2.18131 3.22315 4.04516 4.04516 4.27287
Alpha virt. eigenvalues -- 4.27287 4.47972 4.52031 4.52031 4.71103
Alpha virt. eigenvalues -- 6.26213
Molecular Orbital Coefficients:
1 2 3 4 5
O O O V V
Eigenvalues -- -4.71566 -0.48349 -0.31021 0.01887 0.01887
1 1 Be 1S 0.99112 -0.12207 -0.12627 0.00000 0.00000
2 2S -0.00826 0.33687 0.39610 0.00000 0.00000
3 3S 0.01821 0.13954 0.16278 0.00000 0.00000
4 4S 0.00596 0.00714 0.20797 0.00000 0.00000
5 5S 0.00020 -0.00596 -0.02238 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.05419
7 6PY 0.00000 0.00000 0.00000 0.05419 0.00000
8 6PZ 0.00266 -0.13767 0.19993 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.11432
10 7PY 0.00000 0.00000 0.00000 0.11432 0.00000
11 7PZ -0.00189 -0.19405 0.37969 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00949
13 8PY 0.00000 0.00000 0.00000 0.00949 0.00000
14 8PZ -0.00145 -0.00684 0.19118 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.93703
16 9PY 0.00000 0.00000 0.00000 0.93703 0.00000
17 9PZ -0.00042 0.00210 0.00549 0.00000 0.00000
18 10D 0 -0.00103 0.03229 0.00398 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00467
20 10D-1 0.00000 0.00000 0.00000 -0.00467 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00212 0.02477 0.00180 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.01909
25 11D-1 0.00000 0.00000 0.00000 0.01909 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00054 -0.00395 0.00045 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.03470
30 12D-1 0.00000 0.00000 0.00000 0.03470 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00019 -0.01102 0.00335 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00143
35 13F-1 0.00000 0.00000 0.00000 0.00143 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.00045 0.00568 0.00330 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01766
42 14F-1 0.00000 0.00000 0.00000 -0.01766 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00065 0.17668 -0.05223 0.00000 0.00000
48 2S 0.00080 0.27154 -0.07648 0.00000 0.00000
49 3S -0.00123 0.13829 -0.00488 0.00000 0.00000
50 4S -0.00235 0.02080 0.04134 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00185
52 5PY 0.00000 0.00000 0.00000 0.00185 0.00000
53 5PZ 0.00041 0.00707 -0.00102 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00430
55 6PY 0.00000 0.00000 0.00000 0.00430 0.00000
56 6PZ 0.00154 0.00557 0.00397 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.04627
58 7PY 0.00000 0.00000 0.00000 0.04627 0.00000
59 7PZ 0.00114 -0.04818 0.02169 0.00000 0.00000
60 8D 0 0.00054 0.00244 -0.00009 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 -0.00009 0.00000
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V V V V V
Eigenvalues -- 0.02556 0.03488 0.06434 0.06434 0.09274
1 1 Be 1S -0.01170 0.03269 0.00000 0.00000 0.01091
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5 5S -3.03851 1.76555 0.00000 0.00000 -5.15787
6 6PX 0.00000 0.00000 0.16464 0.00000 0.00000
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8 6PZ -0.01369 -0.02667 0.00000 0.00000 0.05097
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11 7PZ 0.00082 0.18597 0.00000 0.00000 0.15783
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48 2S -0.00419 0.04442 0.00000 0.00000 -0.17090
49 3S 0.48850 0.41840 0.00000 0.00000 1.26111
50 4S 3.56516 -0.10969 0.00000 0.00000 8.74804
51 5PX 0.00000 0.00000 0.00263 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00263 0.00000
53 5PZ 0.00011 -0.00313 0.00000 0.00000 -0.00394
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55 6PY 0.00000 0.00000 0.00000 0.02308 0.00000
56 6PZ -0.00234 0.03729 0.00000 0.00000 -0.03183
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58 7PY 0.00000 0.00000 0.00000 -0.19888 0.00000
59 7PZ 0.03744 0.20692 0.00000 0.00000 0.43148
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V V V V V
Eigenvalues -- 0.11475 0.11594 0.11594 0.12352 0.12352
1 1 Be 1S 0.00000 0.00000 -0.00413 0.00000 0.00000
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6 6PX 0.01917 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.15275 0.00000 0.00000
49 3S 0.00000 0.00000 0.72432 0.00000 0.00000
50 4S 0.00000 0.00000 2.33388 0.00000 0.00000
51 5PX -0.00455 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.00455 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 -0.00311 0.00000 0.00000
54 6PX 0.03483 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.03483 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.07889 0.00000 0.00000
57 7PX 0.93590 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.93590 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 -0.52952 0.00000 0.00000
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61 8D+1 -0.00457 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 -0.00457 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 -0.00624 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00624
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V V V V V
Eigenvalues -- 0.21274 0.24911 0.25755 0.25755 0.30538
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2 2S -0.16166 -0.03526 0.00000 0.00000 0.00989
3 3S 0.40937 0.03651 0.00000 0.00000 0.41306
4 4S 4.86071 -7.26810 0.00000 0.00000 -1.01894
5 5S -0.38309 -4.50478 0.00000 0.00000 0.78684
6 6PX 0.00000 0.00000 -0.18782 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.18782 0.00000
8 6PZ -0.06280 -0.09470 0.00000 0.00000 0.15504
9 7PX 0.00000 0.00000 -0.61390 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.61390 0.00000
11 7PZ -1.45677 0.07524 0.00000 0.00000 1.30389
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13 8PY 0.00000 0.00000 0.00000 1.99072 0.00000
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48 2S -0.16715 -0.01074 0.00000 0.00000 0.75424
49 3S -2.74156 4.53539 0.00000 0.00000 1.68920
50 4S -2.04960 8.99755 0.00000 0.00000 -1.11217
51 5PX 0.00000 0.00000 -0.01015 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 -0.01015 0.00000
53 5PZ 0.00863 -0.00507 0.00000 0.00000 -0.02583
54 6PX 0.00000 0.00000 -0.00350 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 -0.00350 0.00000
56 6PZ -0.19170 0.02202 0.00000 0.00000 0.30377
57 7PX 0.00000 0.00000 -1.50232 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 -1.50232 0.00000
59 7PZ -1.52355 0.05946 0.00000 0.00000 -1.67311
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61 8D+1 0.00000 0.00000 0.00778 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00778 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 -0.09998 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 -0.09998 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.34033 0.34033 0.41371 0.41371 0.41375
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY -0.08309 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.41375 0.42034 0.42034 0.42517 0.52237
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31 32 33 34 35
V V V V V
Eigenvalues -- 0.52237 0.58675 0.67724 0.67724 0.69620
1 1 Be 1S 0.00000 0.04316 0.00000 0.00000 0.09536
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13 8PY 0.00000 0.00000 -1.48224 0.00000 0.00000
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50 4S 0.00000 -3.13849 0.00000 0.00000 5.08285
51 5PX 0.00000 0.00000 0.00000 -0.02575 0.00000
52 5PY 0.00000 0.00000 -0.02575 0.00000 0.00000
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56 6PZ 0.00000 -0.36987 0.00000 0.00000 -0.44038
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V V V V V
Eigenvalues -- 0.89984 0.93513 0.95045 0.95045 1.05877
1 1 Be 1S 0.04298 0.12624 0.00000 0.00000 0.00000
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4 4S -1.21775 -1.91304 0.00000 0.00000 0.00000
5 5S 0.53793 0.30964 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.80257 0.00000
7 6PY 0.00000 0.00000 -0.80257 0.00000 0.00000
8 6PZ -0.59927 -0.36147 0.00000 0.00000 0.00000
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11 7PZ 1.96123 3.38392 0.00000 0.00000 0.00000
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48 2S -0.57987 2.61533 0.00000 0.00000 0.00000
49 3S 3.31349 2.94390 0.00000 0.00000 0.00000
50 4S -0.25807 0.30618 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.03182 0.00000
52 5PY 0.00000 0.00000 0.03182 0.00000 0.00000
53 5PZ -0.03783 -0.03226 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 -0.29880 0.00000
55 6PY 0.00000 0.00000 -0.29880 0.00000 0.00000
56 6PZ 0.93402 0.64932 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 -2.47417 0.00000
58 7PY 0.00000 0.00000 -2.47417 0.00000 0.00000
59 7PZ 1.47545 0.93579 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.01925 0.00000
62 8D-1 0.00000 0.00000 0.01925 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.08073
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66 9D+1 0.00000 0.00000 0.00000 -1.59671 0.00000
67 9D-1 0.00000 0.00000 -1.59671 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 1.48122
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.05877 1.11210 1.11210 1.24316 1.42266
1 1 Be 1S 0.00000 0.00000 0.00000 0.13748 0.00000
2 2S 0.00000 0.00000 0.00000 -0.61800 0.00000
3 3S 0.00000 0.00000 0.00000 1.72358 0.00000
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5 5S 0.00000 0.00000 0.00000 -0.07395 0.00000
6 6PX 0.00000 0.00000 1.06624 0.00000 0.00000
7 6PY 0.00000 1.06624 0.00000 0.00000 -0.30139
8 6PZ 0.00000 0.00000 0.00000 -0.27817 0.00000
9 7PX 0.00000 0.00000 -0.60566 0.00000 0.00000
10 7PY 0.00000 -0.60566 0.00000 0.00000 -1.88518
11 7PZ 0.00000 0.00000 0.00000 3.16117 0.00000
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13 8PY 0.00000 0.50938 0.00000 0.00000 -0.59825
14 8PZ 0.00000 0.00000 0.00000 1.31433 0.00000
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16 9PY 0.00000 -0.11191 0.00000 0.00000 0.04576
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 4.00060 0.00000
49 3S 0.00000 0.00000 0.00000 0.56018 0.00000
50 4S 0.00000 0.00000 0.00000 0.30662 0.00000
51 5PX 0.00000 0.00000 -0.03719 0.00000 0.00000
52 5PY 0.00000 -0.03719 0.00000 0.00000 -0.06583
53 5PZ 0.00000 0.00000 0.00000 -0.02302 0.00000
54 6PX 0.00000 0.00000 0.50730 0.00000 0.00000
55 6PY 0.00000 0.50730 0.00000 0.00000 1.04587
56 6PZ 0.00000 0.00000 0.00000 0.95011 0.00000
57 7PX 0.00000 0.00000 -0.46049 0.00000 0.00000
58 7PY 0.00000 -0.46049 0.00000 0.00000 2.21543
59 7PZ 0.00000 0.00000 0.00000 -3.23191 0.00000
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62 8D-1 0.00000 0.03995 0.00000 0.00000 -0.07247
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 -0.08073 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 -0.91509 0.00000 0.00000
67 9D-1 0.00000 -0.91509 0.00000 0.00000 1.44065
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 1.48122 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 1.42266 1.42742 1.42742 1.45107 1.45107
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX -0.30139 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX -1.88518 0.00000 0.00000 0.00000 0.00000
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12 8PX -0.59825 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.46586 1.51780 1.51780 1.51840 1.51840
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62 8D-1 0.00000 0.00000 0.00000 0.02062 0.00000
63 8D+2 0.00000 -0.01225 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 -0.01225 0.00000 0.00000
65 9D 0 -0.29254 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.49069
67 9D-1 0.00000 0.00000 0.00000 0.49069 0.00000
68 9D+2 0.00000 0.56295 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.56295 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 1.69655 1.93963 1.93963 2.18131 3.22315
1 1 Be 1S 0.15262 0.00000 0.00000 -0.08241 0.20343
2 2S -0.24047 0.00000 0.00000 0.92595 0.67768
3 3S 0.40734 0.00000 0.00000 4.38053 -0.55884
4 4S 3.20152 0.00000 0.00000 0.36369 1.26048
5 5S 1.31496 0.00000 0.00000 -0.09492 0.49638
6 6PX 0.00000 -0.42952 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.42952 0.00000 0.00000
8 6PZ 0.30268 0.00000 0.00000 -1.98024 0.41281
9 7PX 0.00000 -2.44439 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -2.44439 0.00000 0.00000
11 7PZ 1.74361 0.00000 0.00000 -0.07463 0.53282
12 8PX 0.00000 0.04992 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.04992 0.00000 0.00000
14 8PZ -2.10437 0.00000 0.00000 0.39220 -0.85313
15 9PX 0.00000 -0.05372 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.05372 0.00000 0.00000
17 9PZ -0.31787 0.00000 0.00000 -0.03540 -0.11052
18 10D 0 -1.49673 0.00000 0.00000 1.79083 -0.01916
19 10D+1 0.00000 1.23128 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 1.23128 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.50129 0.00000 0.00000 -2.08711 -0.66090
24 11D+1 0.00000 1.30172 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 1.30172 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.38477 0.00000 0.00000 -0.20757 0.12895
29 12D+1 0.00000 0.15594 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.15594 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 1.53413 0.00000 0.00000 0.20324 -0.08455
34 13F+1 0.00000 -1.63194 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 -1.63194 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.17472 0.00000 0.00000 0.49086 0.36898
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.11047 0.00000 0.00000 -0.23533 -1.67486
48 2S 4.51649 0.00000 0.00000 0.38986 3.57098
49 3S -4.50632 0.00000 0.00000 -3.26176 -2.69942
50 4S -2.89370 0.00000 0.00000 -0.13909 -1.10395
51 5PX 0.00000 -0.11403 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 -0.11403 0.00000 0.00000
53 5PZ 0.03201 0.00000 0.00000 0.11494 0.09028
54 6PX 0.00000 2.66420 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 2.66420 0.00000 0.00000
56 6PZ 0.65283 0.00000 0.00000 -2.44523 0.56541
57 7PX 0.00000 1.33381 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 1.33381 0.00000 0.00000
59 7PZ -1.48722 0.00000 0.00000 -2.72634 -0.90416
60 8D 0 0.09247 0.00000 0.00000 0.06183 -0.23511
61 8D+1 0.00000 0.04579 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.04579 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.75010 0.00000 0.00000 -1.81536 0.14576
66 9D+1 0.00000 1.78477 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 1.78477 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 4.04516 4.04516 4.27287 4.27287 4.47972
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.00127
2 2S 0.00000 0.00000 0.00000 0.00000 -1.14032
3 3S 0.00000 0.00000 0.00000 0.00000 -0.07981
4 4S 0.00000 0.00000 0.00000 0.00000 0.94242
5 5S 0.00000 0.00000 0.00000 0.00000 0.36553
6 6PX 0.00000 0.00000 -0.10754 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.10754 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.67652
9 7PX 0.00000 0.00000 0.62175 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.62175 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 1.66346
12 8PX 0.00000 0.00000 0.33193 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.33193 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.57097
15 9PX 0.00000 0.00000 -0.03494 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.03494 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.08863
18 10D 0 0.00000 0.00000 0.00000 0.00000 -1.01747
19 10D+1 0.00000 0.00000 0.65491 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.65491 0.00000
21 10D+2 -0.14263 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.14263 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.57243
24 11D+1 0.00000 0.00000 -0.83210 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.83210 0.00000
26 11D+2 0.27669 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.27669 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.05196
29 12D+1 0.00000 0.00000 -0.15849 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 -0.15849 0.00000
31 12D+2 0.01474 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.01474 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.60257
34 13F+1 0.00000 0.00000 -0.32150 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 -0.32150 0.00000
36 13F+2 0.08876 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.08876 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.02997
41 14F+1 0.00000 0.00000 0.24807 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.24807 0.00000
43 14F+2 -0.21455 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 -0.21455 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.37128
48 2S 0.00000 0.00000 0.00000 0.00000 3.31501
49 3S 0.00000 0.00000 0.00000 0.00000 -0.91319
50 4S 0.00000 0.00000 0.00000 0.00000 -0.84723
51 5PX 0.00000 0.00000 0.21124 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.21124 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.69501
54 6PX 0.00000 0.00000 0.06249 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.06249 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.63254
57 7PX 0.00000 0.00000 -0.99255 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 -0.99255 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.55082
60 8D 0 0.00000 0.00000 0.00000 0.00000 1.12755
61 8D+1 0.00000 0.00000 1.20908 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 1.20908 0.00000
63 8D+2 1.13902 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 1.13902 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.72836
66 9D+1 0.00000 0.00000 -0.61745 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 -0.61745 0.00000
68 9D+2 -0.58951 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 -0.58951 0.00000 0.00000 0.00000
66 67 68 69
V V V V
Eigenvalues -- 4.52031 4.52031 4.71103 6.26213
1 1 Be 1S 0.00000 0.00000 0.25192 -2.47501
2 2S 0.00000 0.00000 0.94983 -14.84659
3 3S 0.00000 0.00000 -1.88880 -1.26409
4 4S 0.00000 0.00000 -0.60199 -3.29198
5 5S 0.00000 0.00000 0.07766 -1.33445
6 6PX 0.00000 -0.14772 0.00000 0.00000
7 6PY -0.14772 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.94055 0.55820
9 7PX 0.00000 -1.33359 0.00000 0.00000
10 7PY -1.33359 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.16306 10.09788
12 8PX 0.00000 -0.01573 0.00000 0.00000
13 8PY -0.01573 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.15298 2.07846
15 9PX 0.00000 -0.02206 0.00000 0.00000
16 9PY -0.02206 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.01902 0.35598
18 10D 0 0.00000 0.00000 -0.25507 -0.94203
19 10D+1 0.00000 0.23662 0.00000 0.00000
20 10D-1 0.23662 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.34602 -3.39951
24 11D+1 0.00000 1.04796 0.00000 0.00000
25 11D-1 1.04796 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.11721 -0.35156
29 12D+1 0.00000 0.08601 0.00000 0.00000
30 12D-1 0.08601 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.35321 1.25817
34 13F+1 0.00000 -0.47761 0.00000 0.00000
35 13F-1 -0.47761 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.04725 -0.00230
41 14F+1 0.00000 -0.23569 0.00000 0.00000
42 14F-1 -0.23569 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 -0.47363 -0.48526
48 2S 0.00000 0.00000 0.53755 6.54024
49 3S 0.00000 0.00000 0.61276 15.25415
50 4S 0.00000 0.00000 0.04943 3.01448
51 5PX 0.00000 -1.44606 0.00000 0.00000
52 5PY -1.44606 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 -1.32292 -0.25428
54 6PX 0.00000 2.01917 0.00000 0.00000
55 6PY 2.01917 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 1.92517 3.06775
57 7PX 0.00000 0.72014 0.00000 0.00000
58 7PY 0.72014 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 -0.09482 5.40329
60 8D 0 0.00000 0.00000 0.56960 0.18213
61 8D+1 0.00000 0.20716 0.00000 0.00000
62 8D-1 0.20716 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.44164 0.18753
66 9D+1 0.00000 0.75401 0.00000 0.00000
67 9D-1 0.75401 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.01316
2 2S -0.09932 0.27045
3 3S -0.01954 0.11134 0.04630
4 4S -0.02123 0.08473 0.03496 0.04334
5 5S 0.00375 -0.01088 -0.00447 -0.00470 0.00054
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00580 0.03279 0.01338 0.04061 -0.00365
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.02613 0.08504 0.03469 0.07757 -0.00734
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.02474 0.07344 0.03014 0.03970 -0.00424
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00137 0.00288 0.00118 0.00115 -0.00014
18 10D 0 -0.00546 0.01246 0.00513 0.00105 -0.00028
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47 2 H 1S -0.01433 0.03883 0.01617 -0.00960 0.00012
48 2S -0.02270 0.06118 0.02546 -0.01396 0.00009
49 3S -0.01748 0.04466 0.01848 -0.00004 -0.00072
50 4S -0.01009 0.02340 0.00959 0.00873 -0.00105
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ -0.00033 0.00197 0.00083 -0.00016 -0.00002
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56 6PZ 0.00034 0.00343 0.00145 0.00087 -0.00012
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59 7PZ 0.00428 -0.00765 -0.00317 0.00417 -0.00020
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000
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8 6PZ 0.00000 0.00000 0.05893
9 7PX 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.18182
12 8PX 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ 0.07392 0.00000 0.00000 0.03660
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00102 0.04686 0.01980
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Full Mulliken population analysis:
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1 1 Be 1S 2.01037
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3 3S -0.00798 0.12516 0.06611
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00337 0.00000 0.00000
48 2S 0.00000 0.00000 0.00657 0.00000 0.00000
49 3S 0.00000 0.00000 0.00150 0.00000 0.00000
50 4S 0.00000 0.00000 0.00002 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00073 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00003
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 -0.00012 0.00000 0.00000
48 2S 0.00000 0.00000 -0.00040 0.00000 0.00000
49 3S 0.00000 0.00000 -0.00024 0.00000 0.00000
50 4S 0.00000 0.00000 -0.00001 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 -0.00017 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00000
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00025
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 -0.00005 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00171 0.00000 0.00000
48 2S 0.00000 0.00000 0.00172 0.00000 0.00000
49 3S 0.00000 0.00000 0.00013 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00011 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00008
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00032
48 2S 0.00000 0.00000 0.00000 0.00000 -0.00065
49 3S 0.00000 0.00000 0.00000 0.00000 -0.00016
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00014
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 14F-3 0.00000
47 2 H 1S 0.00000 0.06516
48 2S 0.00000 0.07059 0.15332
49 3S 0.00000 0.01835 0.05954 0.03828
50 4S 0.00000 0.00074 0.00302 0.00395 0.00259
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00000
52 5PY 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00010
54 6PX 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00005 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 -0.00013 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6PZ 0.00008
57 7PX 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000
59 7PZ -0.00027 0.00000 0.00000 0.00512
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00000
62 8D-1 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00002
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69
66 9D+1 0.00000
67 9D-1 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Be 1S 1.98495 0.99290 0.99205 0.00085
2 2S 0.73379 0.50008 0.23371 0.26637
3 3S 0.25379 0.16976 0.08403 0.08573
4 4S 0.13756 0.13244 0.00512 0.12731
5 5S -0.01466 -0.01226 -0.00240 -0.00986
6 6PX 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.22767 0.16678 0.06089 0.10589
9 7PX 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.50302 0.38618 0.11684 0.26934
12 8PX 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.11247 0.10954 0.00293 0.10661
15 9PX 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00056 0.00085 -0.00029 0.00113
18 10D 0 0.01662 0.00821 0.00841 -0.00020
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01465 0.00727 0.00738 -0.00011
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00101 -0.00051 -0.00050 -0.00001
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00385 0.00201 0.00184 0.00017
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.00120 -0.00053 -0.00066 0.00013
41 14F+1 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.23507 0.12199 0.11308 0.00892
48 2S 0.51455 0.26390 0.25065 0.01325
49 3S 0.24292 0.12127 0.12164 -0.00037
50 4S 0.03518 0.02431 0.01088 0.01343
51 5PX 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00146 0.00073 0.00073 0.00001
54 6PX 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00307 0.00170 0.00137 0.00033
57 7PX 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000
59 7PZ -0.00486 0.00326 -0.00812 0.01138
60 8D 0 0.00025 0.00012 0.00012 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00031 0.00000 0.00031 -0.00031
66 9D+1 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Be 3.520469 0.451585
2 H 0.451585 0.576361
Atomic-Atomic Spin Densities.
1 2
1 Be 0.920783 0.032579
2 H 0.032579 0.014059
Mulliken charges and spin densities:
1 2
1 Be 0.027946 0.953362
2 H -0.027946 0.046638
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Be 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 23.3825
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.2863 Tot= 0.2863
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.5680 YY= -6.5680 ZZ= -11.3753
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.6024 YY= 1.6024 ZZ= -3.2049
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6581 XYY= 0.0000
XXY= 0.0000 XXZ= -1.0415 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.0415 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -12.2755 YYYY= -12.2755 ZZZZ= -43.9224 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.0918 XXZZ= -9.1226 YYZZ= -9.1226
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.575157976226D+00 E-N=-3.792896610424D+01 KE= 1.514520218643D+01
Symmetry A1 KE= 1.514520218643D+01
Symmetry A2 KE=-3.225231672392D-52
Symmetry B1 KE= 0.000000000000D+00
Symmetry B2 KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -4.715657 6.772804
2 O -0.483486 0.561952
3 O -0.310207 0.475692
4 V 0.018871 0.047662
5 V 0.018871 0.047662
6 V 0.025560 0.028660
7 V 0.034877 0.057795
8 V 0.064339 0.206444
9 V 0.064339 0.206444
10 V 0.092738 0.108669
11 V 0.114747 0.123100
12 V 0.115938 0.123100
13 V 0.115938 0.133436
14 V 0.123519 0.134579
15 V 0.123519 0.134579
16 V 0.212737 0.389984
17 V 0.249108 0.319579
18 V 0.257549 0.461074
19 V 0.257549 0.461074
20 V 0.305384 0.462782
21 V 0.340335 0.432236
22 V 0.340335 0.432236
23 V 0.413712 0.438715
24 V 0.413712 0.438715
25 V 0.413747 0.432584
26 V 0.413747 0.432584
27 V 0.420341 0.449060
28 V 0.420341 0.449060
29 V 0.425166 0.459226
30 V 0.522366 0.621939
31 V 0.522366 0.621939
32 V 0.586749 0.851310
33 V 0.677239 0.806528
34 V 0.677239 0.806528
35 V 0.696199 1.081623
36 V 0.899843 1.411129
37 V 0.935126 1.378470
38 V 0.950455 1.364522
39 V 0.950455 1.364522
40 V 1.058773 1.090181
41 V 1.058773 1.090181
42 V 1.112100 1.619360
43 V 1.112100 1.619360
44 V 1.243162 1.555786
45 V 1.422656 1.604357
46 V 1.422656 1.604357
47 V 1.427423 1.762573
48 V 1.427423 1.762573
49 V 1.451074 1.636301
50 V 1.451074 1.636301
51 V 1.465860 1.828856
52 V 1.517802 1.690967
53 V 1.517802 1.690967
54 V 1.518399 1.819105
55 V 1.518399 1.819105
56 V 1.696554 2.115965
57 V 1.939633 2.176611
58 V 1.939633 2.176611
59 V 2.181312 3.193387
60 V 3.223148 4.496261
61 V 4.045159 4.250294
62 V 4.045159 4.250294
63 V 4.272867 4.548867
64 V 4.272867 4.548867
65 V 4.479719 5.035009
66 V 4.520312 4.999930
67 V 4.520312 4.999930
68 V 4.711030 5.402429
69 V 6.262128 14.577102
Total kinetic energy from orbitals= 1.562089404427D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Be(9) 0.27207 -170.97021 -61.00642 -57.02952
2 H(1) 0.01489 66.55594 23.74881 22.20067
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.058524 -0.058524 0.117048
2 Atom -0.011474 -0.011474 0.022948
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.0585 4.390 1.566 1.464 1.0000 0.0000 0.0000
1 Be(9) Bbb -0.0585 4.390 1.566 1.464 0.0000 1.0000 0.0000
Bcc 0.1170 -8.780 -3.133 -2.929 0.0000 0.0000 1.0000
Baa -0.0115 -6.122 -2.184 -2.042 1.0000 0.0000 0.0000
2 H(1) Bbb -0.0115 -6.122 -2.184 -2.042 0.0000 1.0000 0.0000
Bcc 0.0229 12.244 4.369 4.084 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:49:10 2019, MaxMem= 13421772800 cpu: 8.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Be1H1(2)\LOOS\04-Apr-
2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34
380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1523901\MP2=-15.185
9723\MP3=-15.19283\PUHF=-15.1523901\PMP2-0=-15.1859723\MP4SDQ=-15.1947
158\CCSD=-15.1958925\CCSD(T)=-15.1964479\RMSD=5.321e-09\PG=C*V [C*(H1B
e1)]\\@
TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND,
ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND
PERFECTION WERE ONCE THOUGHT TO LIE.
-- THE PSYCHOLOGY OF COMPUTER PROGRAMMING
GERALD M. WEINBERG
Job cpu time: 0 days 0 hours 9 minutes 10.3 seconds.
File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:49:10 2019.
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