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srDFT_G2/G09/Small_core/Molecules/vtz/SiO.out

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added Small core data CC
2019-03-28 00:25:00 +01:00
Entering Gaussian System, Link 0=g09
Input=SiO.inp
Output=SiO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-1732.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1733.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 22:59:35 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si
O 1 sio
Variables:
sio 1.51283
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= 28 16
AtmWgt= 27.9769284 15.9949146
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 14.0000000 8.0000000
Leave Link 101 at Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.512826
---------------------------------------------------------------------
Stoichiometry OSi
Framework group C*V[C*(OSi)]
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 14 0 0.000000 0.000000 0.550118
2 8 0 0.000000 0.000000 -0.962707
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177
Leave Link 202 at Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 15 primitive shells out of 86 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224
0.2549000000D+06 0.6238088535D-04
0.3819000000D+05 0.4845466693D-03
0.8690000000D+04 0.2539893209D-02
0.2462000000D+04 0.1056456546D-01
0.8048000000D+03 0.3680078696D-01
0.2913000000D+03 0.1072426597D+00
0.1136000000D+03 0.2473382989D+00
0.4675000000D+02 0.3897534068D+00
0.1982000000D+02 0.3006716394D+00
0.7708000000D+01 0.5650090631D-01
0.1402000000D+01 0.6226991515D-02
Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.039573247224
0.2462000000D+04 -0.1752058729D-04
0.8048000000D+03 -0.2181197954D-03
0.2913000000D+03 -0.1903662287D-02
0.1136000000D+03 -0.1154945923D-01
0.4675000000D+02 -0.4976382836D-01
0.1982000000D+02 -0.9938072155D-01
0.7708000000D+01 0.9431175782D-01
0.3340000000D+01 0.5435385708D+00
0.1402000000D+01 0.4759770115D+00
Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 1.039573247224
0.2462000000D+04 -0.1686141182D-05
0.8048000000D+03 0.4746598974D-05
0.1136000000D+03 0.2340735485D-03
0.4675000000D+02 0.9113181297D-03
0.1982000000D+02 0.4034121524D-02
0.7708000000D+01 -0.5457607873D-02
0.3340000000D+01 -0.7221273589D-01
0.1402000000D+01 -0.3182587179D+00
0.2070000000D+00 0.1142213504D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.039573247224
0.4387000000D+00 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.039573247224
0.7944000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.039573247224
0.4815000000D+03 0.2085549471D-02
0.1139000000D+03 0.1667619837D-01
0.3623000000D+02 0.7753893526D-01
0.1334000000D+02 0.2313987378D+00
0.5252000000D+01 0.4239367733D+00
0.2120000000D+01 0.4277947460D+00
Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.039573247224
0.1139000000D+03 -0.2184944274D-03
0.3623000000D+02 -0.4051387665D-03
0.1334000000D+02 -0.7285939736D-02
0.5252000000D+01 -0.5757615037D-02
0.2120000000D+01 -0.5337060557D-01
0.2528000000D+00 0.1015139649D+01
Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.039573247224
0.8561000000D+00 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.039573247224
0.7889000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.039573247224
0.1590000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.039573247224
0.4810000000D+00 0.1000000000D+01
Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.039573247224
0.3360000000D+00 0.1000000000D+01
Atom O2 Shell 13 S 7 bf 35 - 35 0.000000000000 0.000000000000 -1.819253182642
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O2 Shell 14 S 6 bf 36 - 36 0.000000000000 0.000000000000 -1.819253182642
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O2 Shell 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -1.819253182642
0.1752000000D+01 0.1000000000D+01
Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.819253182642
0.2384000000D+00 0.1000000000D+01
Atom O2 Shell 17 P 3 bf 39 - 41 0.000000000000 0.000000000000 -1.819253182642
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.819253182642
0.7156000000D+00 0.1000000000D+01
Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 -1.819253182642
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 -1.819253182642
0.2314000000D+01 0.1000000000D+01
Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -1.819253182642
0.6450000000D+00 0.1000000000D+01
Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 -1.819253182642
0.1428000000D+01 0.1000000000D+01
There are 34 symmetry adapted cartesian basis functions of A1 symmetry.
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
There are 28 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 15 symmetry adapted basis functions of B1 symmetry.
There are 15 symmetry adapted basis functions of B2 symmetry.
64 basis functions, 147 primitive gaussians, 74 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 39.1769149851 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 64 RedAO= T EigKep= 1.01D-02 NBF= 28 6 15 15
NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15
Leave Link 302 at Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -363.600136031888
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
(PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA)
(DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI)
(PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
(PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4196146.
IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381
LenX= 32390381 LenY= 32384464
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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -363.641526370576
DIIS: error= 8.22D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -363.641526370576 IErMin= 1 ErrMin= 8.22D-02
ErrMax= 8.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-01 BMatP= 3.69D-01
IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.276 Goal= None Shift= 0.000
GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=7.43D-03 MaxDP=7.78D-02 OVMax= 3.06D-01
Cycle 2 Pass 1 IDiag 1:
E= -363.724557484024 Delta-E= -0.083031113448 Rises=F Damp=T
DIIS: error= 2.46D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -363.724557484024 IErMin= 2 ErrMin= 2.46D-02
ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-02 BMatP= 3.69D-01
IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01
Coeff-Com: -0.712D-01 0.107D+01
Coeff-En: 0.809D-01 0.919D+00
Coeff: -0.337D-01 0.103D+01
Gap= 0.504 Goal= None Shift= 0.000
RMSDP=1.71D-03 MaxDP=3.12D-02 DE=-8.30D-02 OVMax= 1.89D-01
Cycle 3 Pass 1 IDiag 1:
E= -363.834137461379 Delta-E= -0.109579977355 Rises=F Damp=F
DIIS: error= 1.10D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -363.834137461379 IErMin= 3 ErrMin= 1.10D-02
ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-03 BMatP= 4.23D-02
IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
Coeff-Com: -0.123D+00 0.197D+00 0.925D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.109D+00 0.176D+00 0.934D+00
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=6.29D-04 MaxDP=1.09D-02 DE=-1.10D-01 OVMax= 2.25D-02
Cycle 4 Pass 1 IDiag 1:
E= -363.838562169094 Delta-E= -0.004424707715 Rises=F Damp=F
DIIS: error= 1.40D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -363.838562169094 IErMin= 4 ErrMin= 1.40D-03
ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 5.37D-03
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
Coeff-Com: 0.204D-01-0.487D-01-0.677D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.201D-01-0.480D-01-0.668D-01 0.109D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.70D-04 MaxDP=2.79D-03 DE=-4.42D-03 OVMax= 5.31D-03
Cycle 5 Pass 1 IDiag 1:
E= -363.838696763495 Delta-E= -0.000134594401 Rises=F Damp=F
DIIS: error= 2.73D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -363.838696763495 IErMin= 5 ErrMin= 2.73D-04
ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 8.02D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
Coeff-Com: 0.534D-02-0.515D-02-0.423D-01-0.178D+00 0.122D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.532D-02-0.514D-02-0.422D-01-0.178D+00 0.122D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=6.41D-05 MaxDP=8.65D-04 DE=-1.35D-04 OVMax= 2.09D-03
Cycle 6 Pass 1 IDiag 1:
E= -363.838707917860 Delta-E= -0.000011154366 Rises=F Damp=F
DIIS: error= 8.98D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -363.838707917860 IErMin= 6 ErrMin= 8.98D-05
ErrMax= 8.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 4.08D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.170D-02 0.268D-02 0.577D-02 0.117D-01-0.205D+00 0.119D+01
Coeff: -0.170D-02 0.268D-02 0.577D-02 0.117D-01-0.205D+00 0.119D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.05D-05 MaxDP=1.33D-04 DE=-1.12D-05 OVMax= 4.17D-04
Cycle 7 Pass 1 IDiag 1:
E= -363.838708349792 Delta-E= -0.000000431932 Rises=F Damp=F
DIIS: error= 3.44D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -363.838708349792 IErMin= 7 ErrMin= 3.44D-05
ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 2.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.475D-03-0.657D-03-0.236D-02-0.275D-02 0.691D-01-0.581D+00
Coeff-Com: 0.152D+01
Coeff: 0.475D-03-0.657D-03-0.236D-02-0.275D-02 0.691D-01-0.581D+00
Coeff: 0.152D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.62D-06 MaxDP=4.75D-05 DE=-4.32D-07 OVMax= 1.67D-04
Cycle 8 Pass 1 IDiag 1:
E= -363.838708407952 Delta-E= -0.000000058160 Rises=F Damp=F
DIIS: error= 5.64D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -363.838708407952 IErMin= 8 ErrMin= 5.64D-06
ErrMax= 5.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-10 BMatP= 2.29D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.110D-04-0.178D-04 0.369D-03 0.576D-03-0.419D-02 0.329D-01
Coeff-Com: -0.333D+00 0.130D+01
Coeff: -0.110D-04-0.178D-04 0.369D-03 0.576D-03-0.419D-02 0.329D-01
Coeff: -0.333D+00 0.130D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=8.60D-07 MaxDP=1.23D-05 DE=-5.82D-08 OVMax= 3.47D-05
Cycle 9 Pass 1 IDiag 1:
E= -363.838708411247 Delta-E= -0.000000003295 Rises=F Damp=F
DIIS: error= 1.37D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -363.838708411247 IErMin= 9 ErrMin= 1.37D-06
ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 9.46D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.335D-04 0.509D-04 0.111D-03 0.202D-03-0.378D-02 0.429D-01
Coeff-Com: -0.977D-01-0.397D-01 0.110D+01
Coeff: -0.335D-04 0.509D-04 0.111D-03 0.202D-03-0.378D-02 0.429D-01
Coeff: -0.977D-01-0.397D-01 0.110D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=2.11D-07 MaxDP=3.07D-06 DE=-3.29D-09 OVMax= 4.53D-06
Cycle 10 Pass 1 IDiag 1:
E= -363.838708411329 Delta-E= -0.000000000081 Rises=F Damp=F
DIIS: error= 3.30D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -363.838708411329 IErMin=10 ErrMin= 3.30D-07
ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 4.49D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.202D-05-0.580D-06-0.292D-04-0.111D-03 0.753D-03-0.589D-02
Coeff-Com: 0.131D-01-0.958D-02-0.156D+00 0.116D+01
Coeff: 0.202D-05-0.580D-06-0.292D-04-0.111D-03 0.753D-03-0.589D-02
Coeff: 0.131D-01-0.958D-02-0.156D+00 0.116D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.49D-08 MaxDP=4.48D-07 DE=-8.14D-11 OVMax= 1.20D-06
Cycle 11 Pass 1 IDiag 1:
E= -363.838708411333 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 2.48D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -363.838708411333 IErMin=11 ErrMin= 2.48D-08
ErrMax= 2.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-14 BMatP= 4.12D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.621D-06 0.547D-06 0.935D-05 0.165D-04-0.145D-03 0.915D-03
Coeff-Com: -0.195D-02 0.544D-02 0.997D-02-0.288D+00 0.127D+01
Coeff: -0.621D-06 0.547D-06 0.935D-05 0.165D-04-0.145D-03 0.915D-03
Coeff: -0.195D-02 0.544D-02 0.997D-02-0.288D+00 0.127D+01
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=7.32D-09 MaxDP=1.05D-07 DE=-4.55D-12 OVMax= 1.99D-07
SCF Done: E(ROHF) = -363.838708411 A.U. after 11 cycles
NFock= 11 Conv=0.73D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.637129599621D+02 PE=-9.466034646103D+02 EE= 1.798748812518D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 22:59:36 2019, MaxMem= 33554432 cpu: 0.6
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 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 7.23D-06
Largest core mixing into a valence orbital is 3.39D-06
Largest valence mixing into a core orbital is 7.23D-06
Largest core mixing into a valence orbital is 3.39D-06
Range of M.O.s used for correlation: 2 64
NBasis= 64 NAE= 11 NBE= 11 NFC= 1 NFV= 0
NROrb= 63 NOA= 10 NOB= 10 NVA= 53 NVB= 53
Singles contribution to E2= -0.2806222486D-14
Leave Link 801 at Wed Mar 27 22:59:37 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 10 LenV= 33231569
LASXX= 283664 LTotXX= 283664 LenRXX= 283664
LTotAB= 309159 MaxLAS= 1748250 LenRXY= 1748250
NonZer= 1855980 LenScr= 3276800 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 5308714
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 10.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 10 LenV= 33231569
LASXX= 283664 LTotXX= 283664 LenRXX= 1748250
LTotAB= 217198 MaxLAS= 1748250 LenRXY= 217198
NonZer= 1855980 LenScr= 3276800 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 5242248
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 10.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1582735474D-01 E2= -0.5215373383D-01
alpha-beta T2 = 0.9321957759D-01 E2= -0.2998794690D+00
beta-beta T2 = 0.1582735474D-01 E2= -0.5215373383D-01
ANorm= 0.1060600908D+01
E2 = -0.4041869366D+00 EUMP2 = -0.36424289534795D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.36383870841D+03 E(PMP2)= -0.36424289535D+03
Leave Link 804 at Wed Mar 27 22:59:39 2019, MaxMem= 33554432 cpu: 2.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4112034.
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= 2080 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= 290
NAB= 100 NAA= 45 NBB= 45.
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
MP4(R+Q)= -0.11492664D-03
Maximum subspace dimension= 5
Norm of the A-vectors is 9.8707012D-02 conv= 1.00D-05.
RLE energy= -0.3962080751
E3= 0.82544669D-02 EROMP3= -0.36423464088D+03
E4(SDQ)= -0.13388576D-01 ROMP4(SDQ)= -0.36424802946D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.39604740 E(Corr)= -364.23475581
NORM(A)= 0.10565785D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 4.9953380D-01 conv= 1.00D-05.
RLE energy= -0.3937658160
DE(Corr)= -0.38748357 E(CORR)= -364.22619198 Delta= 8.56D-03
NORM(A)= 0.10561148D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 3.4075936D-01 conv= 1.00D-05.
RLE energy= -0.3988817262
DE(Corr)= -0.39258451 E(CORR)= -364.23129292 Delta=-5.10D-03
NORM(A)= 0.10594424D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 3.1868930D-01 conv= 1.00D-05.
RLE energy= -0.4073027263
DE(Corr)= -0.39358915 E(CORR)= -364.23229756 Delta=-1.00D-03
NORM(A)= 0.10809502D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 1.7895729D-01 conv= 1.00D-05.
RLE energy= -0.4052600925
DE(Corr)= -0.41081211 E(CORR)= -364.24952052 Delta=-1.72D-02
NORM(A)= 0.10732531D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 1.1625726D-02 conv= 1.00D-05.
RLE energy= -0.4052686955
DE(Corr)= -0.40491343 E(CORR)= -364.24362184 Delta= 5.90D-03
NORM(A)= 0.10740164D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 3.6428509D-03 conv= 1.00D-05.
RLE energy= -0.4052523584
DE(Corr)= -0.40526339 E(CORR)= -364.24397181 Delta=-3.50D-04
NORM(A)= 0.10741131D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 1.2466737D-03 conv= 1.00D-05.
RLE energy= -0.4052575450
DE(Corr)= -0.40526401 E(CORR)= -364.24397242 Delta=-6.13D-07
NORM(A)= 0.10741209D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 6.2130952D-04 conv= 1.00D-05.
RLE energy= -0.4052557914
DE(Corr)= -0.40525048 E(CORR)= -364.24395889 Delta= 1.35D-05
NORM(A)= 0.10741301D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 1.8678384D-04 conv= 1.00D-05.
RLE energy= -0.4052523252
DE(Corr)= -0.40525603 E(CORR)= -364.24396444 Delta=-5.55D-06
NORM(A)= 0.10741242D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 7.4781371D-05 conv= 1.00D-05.
RLE energy= -0.4052538905
DE(Corr)= -0.40525354 E(CORR)= -364.24396195 Delta= 2.49D-06
NORM(A)= 0.10741257D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 2.2569841D-05 conv= 1.00D-05.
RLE energy= -0.4052539585
DE(Corr)= -0.40525391 E(CORR)= -364.24396232 Delta=-3.70D-07
NORM(A)= 0.10741261D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 1.1774627D-05 conv= 1.00D-05.
RLE energy= -0.4052541653
DE(Corr)= -0.40525406 E(CORR)= -364.24396247 Delta=-1.44D-07
NORM(A)= 0.10741265D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 290
NAB= 100 NAA= 45 NBB= 45.
Norm of the A-vectors is 4.3163520D-06 conv= 1.00D-05.
RLE energy= -0.4052541926
DE(Corr)= -0.40525415 E(CORR)= -364.24396256 Delta=-9.63D-08
NORM(A)= 0.10741267D+01
CI/CC converged in 14 iterations to DelEn=-9.63D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05
Largest amplitude= 6.80D-02
Time for triples= 22.87 seconds.
T4(CCSD)= -0.21318800D-01
T5(CCSD)= 0.21698852D-02
CCSD(T)= -0.36426311148D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 23:02:47 2019, MaxMem= 33554432 cpu: 32.2
(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) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG)
Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
(PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA)
(DLTA) (PHI) (PHI) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
(PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -68.82017 -20.52886 -6.16852 -4.26977 -4.26977
Alpha occ. eigenvalues -- -4.26935 -1.25980 -0.60755 -0.47068 -0.47068
Alpha occ. eigenvalues -- -0.43520
Alpha virt. eigenvalues -- 0.04464 0.04464 0.15471 0.29299 0.34708
Alpha virt. eigenvalues -- 0.34708 0.37791 0.37791 0.39942 0.47034
Alpha virt. eigenvalues -- 0.47034 0.70340 0.84160 0.91765 0.91765
Alpha virt. eigenvalues -- 1.15457 1.15457 1.16707 1.16707 1.17971
Alpha virt. eigenvalues -- 1.17971 1.19458 1.19458 1.28565 1.38277
Alpha virt. eigenvalues -- 1.38277 1.45749 1.89585 1.96582 1.96582
Alpha virt. eigenvalues -- 2.18466 2.36771 2.36771 2.54495 2.54495
Alpha virt. eigenvalues -- 2.74800 3.17484 4.29185 4.29185 5.11946
Alpha virt. eigenvalues -- 5.61475 5.61475 5.65788 5.65788 5.72440
Alpha virt. eigenvalues -- 5.72440 5.86474 6.84501 6.84501 7.19069
Alpha virt. eigenvalues -- 7.19069 7.36225 9.33580
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -68.82017 -20.52886 -6.16852 -4.26977 -4.26977
1 1 Si 1S 1.00207 0.00002 -0.26726 0.00000 0.00000
2 2S -0.00728 0.00003 1.00417 0.00000 0.00000
3 3S 0.00058 0.00064 -0.01294 0.00000 0.00000
4 4S -0.00109 -0.00023 0.04934 0.00000 0.00000
5 5S -0.00014 -0.00065 0.00192 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.91978
7 6PY 0.00000 0.00000 0.00000 0.91978 0.00000
8 6PZ -0.00003 0.00009 0.00263 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00308
10 7PY 0.00000 0.00000 0.00000 0.00308 0.00000
11 7PZ -0.00003 -0.00065 0.00275 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.13440
13 8PY 0.00000 0.00000 0.00000 0.13440 0.00000
14 8PZ 0.00004 -0.00005 0.00039 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00013
16 9PY 0.00000 0.00000 0.00000 0.00013 0.00000
17 9PZ -0.00002 0.00050 0.00033 0.00000 0.00000
18 10D 0 0.00003 -0.00005 -0.00038 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00019
20 10D-1 0.00000 0.00000 0.00000 0.00019 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 -0.00003 0.00065 -0.00169 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00109
25 11D-1 0.00000 0.00000 0.00000 0.00109 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 12F 0 0.00000 -0.00044 0.00051 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00048
30 12F-1 0.00000 0.00000 0.00000 -0.00048 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00001 0.97697 -0.00049 0.00000 0.00000
36 2S 0.00002 -0.00849 0.00116 0.00000 0.00000
37 3S -0.00002 0.04313 -0.00011 0.00000 0.00000
38 4S -0.00007 0.00316 0.00407 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00029
40 5PY 0.00000 0.00000 0.00000 0.00029 0.00000
41 5PZ -0.00001 0.00125 0.00038 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00076
43 6PY 0.00000 0.00000 0.00000 0.00076 0.00000
44 6PZ 0.00002 -0.00105 0.00210 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00046
46 7PY 0.00000 0.00000 0.00000 0.00046 0.00000
47 7PZ -0.00004 0.00043 0.00198 0.00000 0.00000
48 8D 0 0.00000 0.00016 0.00014 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011
50 8D-1 0.00000 0.00000 0.00000 0.00011 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00002 -0.00017 0.00109 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00064
55 9D-1 0.00000 0.00000 0.00000 0.00064 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00001 -0.00003 0.00040 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00017
60 10F-1 0.00000 0.00000 0.00000 0.00017 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -4.26935 -1.25980 -0.60755 -0.47068 -0.47068
1 1 Si 1S 0.00061 0.02174 0.05002 0.00000 0.00000
2 2S -0.00184 -0.09027 -0.20022 0.00000 0.00000
3 3S 0.00052 0.14454 0.42006 0.00000 0.00000
4 4S -0.00040 0.02140 0.07255 0.00000 0.00000
5 5S 0.00024 0.02698 0.12373 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.08835 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.08835
8 6PZ 0.92176 0.08104 0.04228 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.20249 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.20249
11 7PZ 0.00313 -0.11660 -0.03761 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.02493 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.02493
14 8PZ 0.13020 -0.01661 -0.01592 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.11769 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.11769
17 9PZ -0.00021 -0.01305 0.06154 0.00000 0.00000
18 10D 0 0.00026 0.02438 -0.00295 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.05846 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.05846
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 0.00101 0.04849 0.03702 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.06365 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.02692
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00186 -0.20442 0.06821 0.00000 0.00000
36 2S -0.00424 0.49753 -0.17690 0.00000 0.00000
37 3S -0.00075 0.13485 -0.05553 0.00000 0.00000
38 4S -0.00199 0.27069 -0.22241 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.30547 0.00000
40 5PY 0.00000 0.00000 0.00000 0.00000 0.30547
41 5PZ -0.00227 0.04911 0.25963 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.39289 0.00000
43 6PY 0.00000 0.00000 0.00000 0.00000 0.39289
44 6PZ -0.00394 0.06706 0.32235 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.30284 0.00000
46 7PY 0.00000 0.00000 0.00000 0.00000 0.30284
47 7PZ -0.00072 0.00518 0.20776 0.00000 0.00000
48 8D 0 -0.00051 0.00371 0.00564 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00619 0.00000
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00619
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 -0.00120 0.01328 0.02039 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.02701 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.02701
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 -0.00044 0.00360 0.00360 0.00000 0.00000
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60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00432
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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O V V V V
Eigenvalues -- -0.43520 0.04464 0.04464 0.15471 0.29299
1 1 Si 1S 0.03725 0.00000 0.00000 -0.00956 -0.06202
2 2S -0.14093 0.00000 0.00000 0.06290 -0.07584
3 3S 0.35072 0.00000 0.00000 -0.02906 -1.35318
4 4S 0.04352 0.00000 0.00000 0.01255 -0.11328
5 5S 0.42531 0.00000 0.00000 -0.61197 2.00238
6 6PX 0.00000 0.00000 -0.13764 0.00000 0.00000
7 6PY 0.00000 -0.13764 0.00000 0.00000 0.00000
8 6PZ -0.15481 0.00000 0.00000 -0.05013 0.05137
9 7PX 0.00000 0.00000 0.29552 0.00000 0.00000
10 7PY 0.00000 0.29552 0.00000 0.00000 0.00000
11 7PZ 0.34587 0.00000 0.00000 0.04168 -0.79299
12 8PX 0.00000 0.00000 0.04623 0.00000 0.00000
13 8PY 0.00000 0.04623 0.00000 0.00000 0.00000
14 8PZ 0.05375 0.00000 0.00000 0.02365 0.01811
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16 9PY 0.00000 0.76287 0.00000 0.00000 0.00000
17 9PZ 0.12591 0.00000 0.00000 1.10709 0.29367
18 10D 0 -0.00214 0.00000 0.00000 0.17140 0.14068
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23 11D 0 -0.05421 0.00000 0.00000 0.09108 0.08921
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25 11D-1 0.00000 0.04490 0.00000 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 12F 0 0.00592 0.00000 0.00000 0.00732 -0.06532
29 12F+1 0.00000 0.00000 -0.01495 0.00000 0.00000
30 12F-1 0.00000 -0.01495 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S -0.00004 0.00000 0.00000 -0.06301 0.01649
36 2S 0.00466 0.00000 0.00000 0.07204 0.03084
37 3S 0.00374 0.00000 0.00000 0.04094 0.00299
38 4S 0.02183 0.00000 0.00000 0.65255 -0.70616
39 5PX 0.00000 0.00000 -0.13858 0.00000 0.00000
40 5PY 0.00000 -0.13858 0.00000 0.00000 0.00000
41 5PZ -0.19648 0.00000 0.00000 0.06309 0.05239
42 6PX 0.00000 0.00000 -0.15334 0.00000 0.00000
43 6PY 0.00000 -0.15334 0.00000 0.00000 0.00000
44 6PZ -0.24404 0.00000 0.00000 0.09069 0.02527
45 7PX 0.00000 0.00000 -0.26245 0.00000 0.00000
46 7PY 0.00000 -0.26245 0.00000 0.00000 0.00000
47 7PZ -0.19395 0.00000 0.00000 0.09765 -0.27507
48 8D 0 -0.00342 0.00000 0.00000 0.00251 0.00387
49 8D+1 0.00000 0.00000 0.00062 0.00000 0.00000
50 8D-1 0.00000 0.00062 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 -0.01778 0.00000 0.00000 0.00459 -0.05724
54 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000
55 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 -0.00418 0.00000 0.00000 0.00216 -0.00283
59 10F+1 0.00000 0.00000 -0.00035 0.00000 0.00000
60 10F-1 0.00000 -0.00035 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.34708 0.34708 0.37791 0.37791 0.39942
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00042
2 2S 0.00000 0.00000 0.00000 0.00000 -0.09617
3 3S 0.00000 0.00000 0.00000 0.00000 -0.23546
4 4S 0.00000 0.00000 0.00000 0.00000 0.11744
5 5S 0.00000 0.00000 0.00000 0.00000 -1.24138
6 6PX 0.00000 0.00000 0.16726 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.16726 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.09597
9 7PX 0.00000 0.00000 -1.21160 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -1.21160 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.21207
12 8PX 0.00000 0.00000 -0.00422 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.00422 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.05801
15 9PX 0.00000 0.00000 1.21675 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 1.21675 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 1.42940
18 10D 0 0.00000 0.00000 0.00000 0.00000 -1.43861
19 10D+1 0.00000 0.00000 -0.33826 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.33826 0.00000
21 10D+2 0.96415 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.96415 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.18267
24 11D+1 0.00000 0.00000 -0.01940 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.01940 0.00000
26 11D+2 0.05492 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.05492 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.19204
29 12F+1 0.00000 0.00000 0.03488 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.03488 0.00000
31 12F+2 0.00656 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00656 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.04631
36 2S 0.00000 0.00000 0.00000 0.00000 -0.08436
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00658
38 4S 0.00000 0.00000 0.00000 0.00000 2.41002
39 5PX 0.00000 0.00000 0.00332 0.00000 0.00000
40 5PY 0.00000 0.00000 0.00000 0.00332 0.00000
41 5PZ 0.00000 0.00000 0.00000 0.00000 -0.11882
42 6PX 0.00000 0.00000 0.02555 0.00000 0.00000
43 6PY 0.00000 0.00000 0.00000 0.02555 0.00000
44 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04451
45 7PX 0.00000 0.00000 -0.20657 0.00000 0.00000
46 7PY 0.00000 0.00000 0.00000 -0.20657 0.00000
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.58520
48 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00466
49 8D+1 0.00000 0.00000 -0.00066 0.00000 0.00000
50 8D-1 0.00000 0.00000 0.00000 -0.00066 0.00000
51 8D+2 0.00517 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00517 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.07802
54 9D+1 0.00000 0.00000 -0.03249 0.00000 0.00000
55 9D-1 0.00000 0.00000 0.00000 -0.03249 0.00000
56 9D+2 0.01049 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.01049 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00607
59 10F+1 0.00000 0.00000 -0.00119 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 -0.00119 0.00000
61 10F+2 0.00107 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00107 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.47034 0.47034 0.70340 0.84160 0.91765
1 1 Si 1S 0.00000 0.00000 -0.05426 -0.01905 0.00000
2 2S 0.00000 0.00000 -0.10753 -0.17851 0.00000
3 3S 0.00000 0.00000 -1.37754 -0.86436 0.00000
4 4S 0.00000 0.00000 -0.24159 -0.24032 0.00000
5 5S 0.00000 0.00000 -0.01707 0.13005 0.00000
6 6PX 0.00000 0.06770 0.00000 0.00000 -0.00952
7 6PY 0.06770 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.11610 0.06584 0.00000
9 7PX 0.00000 -0.44545 0.00000 0.00000 -0.16826
10 7PY -0.44545 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 1.90024 0.61006 0.00000
12 8PX 0.00000 -0.00914 0.00000 0.00000 0.01105
13 8PY -0.00914 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.01480 0.01344 0.00000
15 9PX 0.00000 -0.06187 0.00000 0.00000 -0.47554
16 9PY -0.06187 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.32846 -0.14436 0.00000
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20 10D-1 1.20697 0.00000 0.00000 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 0.00000 0.00000 0.15602 -0.46113 0.00000
24 11D+1 0.00000 0.02413 0.00000 0.00000 0.35334
25 11D-1 0.02413 0.00000 0.00000 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 12F 0 0.00000 0.00000 -0.03965 0.33863 0.00000
29 12F+1 0.00000 0.02245 0.00000 0.00000 -0.23405
30 12F-1 0.02245 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 -0.07323 -0.00214 0.00000
36 2S 0.00000 0.00000 0.24373 -0.15482 0.00000
37 3S 0.00000 0.00000 0.05407 -0.04654 0.00000
38 4S 0.00000 0.00000 1.44100 0.70180 0.00000
39 5PX 0.00000 0.14461 0.00000 0.00000 -0.19364
40 5PY 0.14461 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.06262 -0.19499 0.00000
42 6PX 0.00000 0.18146 0.00000 0.00000 -0.70936
43 6PY 0.18146 0.00000 0.00000 0.00000 0.00000
44 6PZ 0.00000 0.00000 0.01101 -0.44824 0.00000
45 7PX 0.00000 0.65339 0.00000 0.00000 1.70478
46 7PY 0.65339 0.00000 0.00000 0.00000 0.00000
47 7PZ 0.00000 0.00000 1.49445 1.65784 0.00000
48 8D 0 0.00000 0.00000 -0.02549 -0.03279 0.00000
49 8D+1 0.00000 -0.01315 0.00000 0.00000 -0.02195
50 8D-1 -0.01315 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.06798 0.13052 0.00000
54 9D+1 0.00000 0.02148 0.00000 0.00000 -0.01522
55 9D-1 0.02148 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00831 0.01686 0.00000
59 10F+1 0.00000 0.00065 0.00000 0.00000 0.00684
60 10F-1 0.00065 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.91765 1.15457 1.15457 1.16707 1.16707
1 1 Si 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 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.00952 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.16826 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.01105 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.47554 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.36627 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.24908 0.00000 -0.75962 0.00000
22 10D-2 0.00000 0.00000 0.24908 0.00000 -0.75962
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.35334 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.34917 0.00000 1.19749 0.00000
27 11D-2 0.00000 0.00000 -0.34917 0.00000 1.19749
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 -0.23405 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.89277 0.00000 0.27946 0.00000
32 12F-2 0.00000 0.00000 0.89277 0.00000 0.27946
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY -0.19364 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PY -0.70936 0.00000 0.00000 0.00000 0.00000
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PY 1.70478 0.00000 0.00000 0.00000 0.00000
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 8D-1 -0.02195 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 -0.00447 0.00000 -0.00315 0.00000
52 8D-2 0.00000 0.00000 -0.00447 0.00000 -0.00315
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 9D-1 -0.01522 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00000 -0.17462 0.00000 -0.01259 0.00000
57 9D-2 0.00000 0.00000 -0.17462 0.00000 -0.01259
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00684 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 -0.00013 0.00000 0.00684 0.00000
62 10F-2 0.00000 0.00000 -0.00013 0.00000 0.00684
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 1.17971 1.17971 1.19458 1.19458 1.28565
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00469
2 2S 0.00000 0.00000 0.00000 0.00000 -0.06183
3 3S 0.00000 0.00000 0.00000 0.00000 -0.22433
4 4S 0.00000 0.00000 0.00000 0.00000 0.16373
5 5S 0.00000 0.00000 0.00000 0.00000 -0.87522
6 6PX 0.00000 0.00000 0.00000 0.00225 0.00000
7 6PY 0.00000 0.00000 0.00225 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.01163
9 7PX 0.00000 0.00000 0.00000 0.15238 0.00000
10 7PY 0.00000 0.00000 0.15238 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.54280
12 8PX 0.00000 0.00000 0.00000 -0.01125 0.00000
13 8PY 0.00000 0.00000 -0.01125 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04922
15 9PX 0.00000 0.00000 0.00000 0.24906 0.00000
16 9PY 0.00000 0.00000 0.24906 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.78170
18 10D 0 0.00000 0.00000 0.00000 0.00000 -1.38558
19 10D+1 0.00000 0.00000 0.00000 -1.11130 0.00000
20 10D-1 0.00000 0.00000 -1.11130 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 0.00000 0.00000 0.00000 0.00000 0.82949
24 11D+1 0.00000 0.00000 0.00000 1.13378 0.00000
25 11D-1 0.00000 0.00000 1.13378 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.92703
29 12F+1 0.00000 0.00000 0.00000 0.05535 0.00000
30 12F-1 0.00000 0.00000 0.05535 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.99987 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.99987 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.04128
36 2S 0.00000 0.00000 0.00000 0.00000 -0.22460
37 3S 0.00000 0.00000 0.00000 0.00000 -0.06454
38 4S 0.00000 0.00000 0.00000 0.00000 2.16512
39 5PX 0.00000 0.00000 0.00000 0.14869 0.00000
40 5PY 0.00000 0.00000 0.14869 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06132
42 6PX 0.00000 0.00000 0.00000 0.35942 0.00000
43 6PY 0.00000 0.00000 0.35942 0.00000 0.00000
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.22120
45 7PX 0.00000 0.00000 0.00000 -0.91242 0.00000
46 7PY 0.00000 0.00000 -0.91242 0.00000 0.00000
47 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04698
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00978
49 8D+1 0.00000 0.00000 0.00000 -0.00105 0.00000
50 8D-1 0.00000 0.00000 -0.00105 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.10284
54 9D+1 0.00000 0.00000 0.00000 -0.16326 0.00000
55 9D-1 0.00000 0.00000 -0.16326 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 -0.01096
59 10F+1 0.00000 0.00000 0.00000 0.00037 0.00000
60 10F-1 0.00000 0.00000 0.00037 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00350 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00350 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 1.38277 1.38277 1.45749 1.89585 1.96582
1 1 Si 1S 0.00000 0.00000 -0.03281 -0.01206 0.00000
2 2S 0.00000 0.00000 0.26308 0.31011 0.00000
3 3S 0.00000 0.00000 -0.22872 0.35769 0.00000
4 4S 0.00000 0.00000 -0.48890 -0.26715 0.00000
5 5S 0.00000 0.00000 -1.40763 0.06955 0.00000
6 6PX -0.03734 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.03734 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.12223 -0.12670 0.00000
9 7PX 0.09669 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.09669 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 1.24718 0.18391 0.00000
12 8PX 0.04583 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.04583 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.12980 0.10159 0.00000
15 9PX 0.23741 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.23741 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.92487 -0.15137 0.00000
18 10D 0 0.00000 0.00000 -0.80241 0.00252 0.00000
19 10D+1 -0.60981 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.60981 0.00000 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 -0.14716
23 11D 0 0.00000 0.00000 -0.57069 -0.70866 0.00000
24 11D+1 0.20115 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.20115 0.00000 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 -0.05316
28 12F 0 0.00000 0.00000 0.43822 0.95341 0.00000
29 12F+1 1.17295 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 1.17295 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.47824
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 -0.01674 -0.02524 0.00000
36 2S 0.00000 0.00000 -0.96943 1.35085 0.00000
37 3S 0.00000 0.00000 -0.21682 0.34593 0.00000
38 4S 0.00000 0.00000 3.85746 -1.19296 0.00000
39 5PX -0.09490 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -0.09490 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.18683 0.16971 0.00000
42 6PX -0.32405 0.00000 0.00000 0.00000 0.00000
43 6PY 0.00000 -0.32405 0.00000 0.00000 0.00000
44 6PZ 0.00000 0.00000 0.62889 0.71046 0.00000
45 7PX -0.54606 0.00000 0.00000 0.00000 0.00000
46 7PY 0.00000 -0.54606 0.00000 0.00000 0.00000
47 7PZ 0.00000 0.00000 0.51702 -0.69201 0.00000
48 8D 0 0.00000 0.00000 -0.01868 -0.01486 0.00000
49 8D+1 0.02822 0.00000 0.00000 0.00000 0.00000
50 8D-1 0.00000 0.02822 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01596
53 9D 0 0.00000 0.00000 -0.19668 0.16875 0.00000
54 9D+1 -0.01669 0.00000 0.00000 0.00000 0.00000
55 9D-1 0.00000 -0.01669 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 1.05646
58 10F 0 0.00000 0.00000 0.00499 0.00388 0.00000
59 10F+1 -0.02137 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 -0.02137 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00350
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 1.96582 2.18466 2.36771 2.36771 2.54495
1 1 Si 1S 0.00000 0.03812 0.00000 0.00000 0.00000
2 2S 0.00000 -1.26035 0.00000 0.00000 0.00000
3 3S 0.00000 -1.31423 0.00000 0.00000 0.00000
4 4S 0.00000 2.36528 0.00000 0.00000 0.00000
5 5S 0.00000 1.09377 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.57619 0.00000 0.61398
7 6PY 0.00000 0.00000 0.00000 -0.57619 0.00000
8 6PZ 0.00000 -0.48993 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 -0.43391 0.00000 1.45193
10 7PY 0.00000 0.00000 0.00000 -0.43391 0.00000
11 7PZ 0.00000 -1.84370 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 1.09304 0.00000 -1.27017
13 8PY 0.00000 0.00000 0.00000 1.09304 0.00000
14 8PZ 0.00000 0.88209 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.42871 0.00000 -0.16618
16 9PY 0.00000 0.00000 0.00000 0.42871 0.00000
17 9PZ 0.00000 0.20919 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.15992 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.30545 0.00000 -0.50698
20 10D-1 0.00000 0.00000 0.00000 -0.30545 0.00000
21 10D+2 -0.14716 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.48861 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -0.40836 0.00000 -0.41249
25 11D-1 0.00000 0.00000 0.00000 -0.40836 0.00000
26 11D+2 -0.05316 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.09920 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.51537 0.00000 0.69564
30 12F-1 0.00000 0.00000 0.00000 0.51537 0.00000
31 12F+2 0.47824 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00063 0.00000 0.00000 0.00000
36 2S 0.00000 0.27751 0.00000 0.00000 0.00000
37 3S 0.00000 0.11809 0.00000 0.00000 0.00000
38 4S 0.00000 -1.71295 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 -0.02023 0.00000 -0.05122
40 5PY 0.00000 0.00000 0.00000 -0.02023 0.00000
41 5PZ 0.00000 -0.02694 0.00000 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00951 0.00000 -0.04478
43 6PY 0.00000 0.00000 0.00000 0.00951 0.00000
44 6PZ 0.00000 -0.21114 0.00000 0.00000 0.00000
45 7PX 0.00000 0.00000 -0.65097 0.00000 -0.91798
46 7PY 0.00000 0.00000 0.00000 -0.65097 0.00000
47 7PZ 0.00000 -0.85909 0.00000 0.00000 0.00000
48 8D 0 0.00000 0.01483 0.00000 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00535 0.00000 0.00947
50 8D-1 0.00000 0.00000 0.00000 0.00535 0.00000
51 8D+2 -0.01596 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 -0.73081 0.00000 0.00000 0.00000
54 9D+1 0.00000 0.00000 -0.94510 0.00000 -1.04073
55 9D-1 0.00000 0.00000 0.00000 -0.94510 0.00000
56 9D+2 1.05646 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 -0.02975 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.01618 0.00000 -0.02655
60 10F-1 0.00000 0.00000 0.00000 0.01618 0.00000
61 10F+2 0.00350 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 2.54495 2.74800 3.17484 4.29185 4.29185
1 1 Si 1S 0.00000 0.05044 0.03351 0.00000 0.00000
2 2S 0.00000 1.44529 1.85990 0.00000 0.00000
3 3S 0.00000 4.04800 4.18715 0.00000 0.00000
4 4S 0.00000 -1.37237 -2.61067 0.00000 0.00000
5 5S 0.00000 -0.28746 0.01430 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01665
7 6PY 0.61398 0.00000 0.00000 -0.01665 0.00000
8 6PZ 0.00000 0.18423 -0.71072 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.10118
10 7PY 1.45193 0.00000 0.00000 -0.10118 0.00000
11 7PZ 0.00000 -2.32821 -3.33251 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.05909
13 8PY -1.27017 0.00000 0.00000 0.05909 0.00000
14 8PZ 0.00000 -0.51576 1.53609 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.16223
16 9PY -0.16618 0.00000 0.00000 0.16223 0.00000
17 9PZ 0.00000 -0.24749 -0.29157 0.00000 0.00000
18 10D 0 0.00000 0.38625 1.16451 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.10786
20 10D-1 -0.50698 0.00000 0.00000 -0.10786 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 0.00000 1.07721 0.63613 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.16475
25 11D-1 -0.41249 0.00000 0.00000 0.16475 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 12F 0 0.00000 -0.27001 -0.76491 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.19301
30 12F-1 0.69564 0.00000 0.00000 -0.19301 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.02249 -0.01410 0.00000 0.00000
36 2S 0.00000 0.61897 -0.07566 0.00000 0.00000
37 3S 0.00000 0.24680 0.07920 0.00000 0.00000
38 4S 0.00000 -3.95491 -3.72335 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -1.24852
40 5PY -0.05122 0.00000 0.00000 -1.24852 0.00000
41 5PZ 0.00000 -0.29153 -0.12598 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00000 1.54083
43 6PY -0.04478 0.00000 0.00000 1.54083 0.00000
44 6PZ 0.00000 -0.19933 -0.62597 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00000 -0.65548
46 7PY -0.91798 0.00000 0.00000 -0.65548 0.00000
47 7PZ 0.00000 -2.28625 -1.38792 0.00000 0.00000
48 8D 0 0.00000 0.01628 0.03024 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00048
50 8D-1 0.00947 0.00000 0.00000 -0.00048 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 -1.38812 -0.09502 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.09906
55 9D-1 -1.04073 0.00000 0.00000 0.09906 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 -0.02957 -0.16074 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 -0.03734
60 10F-1 -0.02655 0.00000 0.00000 -0.03734 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 5.11946 5.61475 5.61475 5.65788 5.65788
1 1 Si 1S -0.05319 0.00000 0.00000 0.00000 0.00000
2 2S -0.94448 0.00000 0.00000 0.00000 0.00000
3 3S -3.07935 0.00000 0.00000 0.00000 0.00000
4 4S 1.09207 0.00000 0.00000 0.00000 0.00000
5 5S -0.42943 0.00000 0.00000 0.00000 0.00000
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 0.13064 0.00000 0.00000 0.00000 0.00000
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 2.92801 0.00000 0.00000 0.00000 0.00000
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 -0.29655 0.00000 0.00000 0.00000 0.00000
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 0.47575 0.00000 0.00000 0.00000 0.00000
18 10D 0 -1.02065 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.00245 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00245
23 11D 0 -1.12955 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.06154 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.06154
28 12F 0 0.77181 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.13065 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.13065
33 12F+3 0.00000 -0.04002 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.04002 0.00000 0.00000
35 2 O 1S -0.06049 0.00000 0.00000 0.00000 0.00000
36 2S -0.20293 0.00000 0.00000 0.00000 0.00000
37 3S -0.01511 0.00000 0.00000 0.00000 0.00000
38 4S 4.15443 0.00000 0.00000 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PZ -1.25346 0.00000 0.00000 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PZ 2.38932 0.00000 0.00000 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PZ 0.93398 0.00000 0.00000 0.00000 0.00000
48 8D 0 0.06511 0.00000 0.00000 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.08168 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.08168
53 9D 0 0.68225 0.00000 0.00000 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00201 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00201
58 10F 0 -0.15369 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 1.00695 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 1.00695
63 10F+3 0.00000 1.00066 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 1.00066 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 5.72440 5.72440 5.86474 6.84501 6.84501
1 1 Si 1S 0.00000 0.00000 -0.01110 0.00000 0.00000
2 2S 0.00000 0.00000 0.18864 0.00000 0.00000
3 3S 0.00000 0.00000 -0.00955 0.00000 0.00000
4 4S 0.00000 0.00000 -0.41940 0.00000 0.00000
5 5S 0.00000 0.00000 -0.20020 0.00000 0.00000
6 6PX 0.00000 0.03143 0.00000 0.00000 0.00000
7 6PY 0.03143 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.17201 0.00000 0.00000
9 7PX 0.00000 -0.10459 0.00000 0.00000 0.00000
10 7PY -0.10459 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.20077 0.00000 0.00000
12 8PX 0.00000 -0.04635 0.00000 0.00000 0.00000
13 8PY -0.04635 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.40404 0.00000 0.00000
15 9PX 0.00000 0.01238 0.00000 0.00000 0.00000
16 9PY 0.01238 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.13289 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.03750 0.00000 0.00000
19 10D+1 0.00000 -0.03789 0.00000 0.00000 0.00000
20 10D-1 -0.03789 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.06366
22 10D-2 0.00000 0.00000 0.00000 0.06366 0.00000
23 11D 0 0.00000 0.00000 -0.34977 0.00000 0.00000
24 11D+1 0.00000 0.24511 0.00000 0.00000 0.00000
25 11D-1 0.24511 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.01267
27 11D-2 0.00000 0.00000 0.00000 0.01267 0.00000
28 12F 0 0.00000 0.00000 0.14947 0.00000 0.00000
29 12F+1 0.00000 -0.15804 0.00000 0.00000 0.00000
30 12F-1 -0.15804 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.12045
32 12F-2 0.00000 0.00000 0.00000 -0.12045 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 -0.04853 0.00000 0.00000
36 2S 0.00000 0.00000 -0.14800 0.00000 0.00000
37 3S 0.00000 0.00000 0.05575 0.00000 0.00000
38 4S 0.00000 0.00000 0.68310 0.00000 0.00000
39 5PX 0.00000 -0.07386 0.00000 0.00000 0.00000
40 5PY -0.07386 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00000 -0.27452 0.00000 0.00000
42 6PX 0.00000 0.12146 0.00000 0.00000 0.00000
43 6PY 0.12146 0.00000 0.00000 0.00000 0.00000
44 6PZ 0.00000 0.00000 0.49738 0.00000 0.00000
45 7PX 0.00000 0.07972 0.00000 0.00000 0.00000
46 7PY 0.07972 0.00000 0.00000 0.00000 0.00000
47 7PZ 0.00000 0.00000 0.14288 0.00000 0.00000
48 8D 0 0.00000 0.00000 0.28598 0.00000 0.00000
49 8D+1 0.00000 0.19847 0.00000 0.00000 0.00000
50 8D-1 0.19847 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 1.17122
52 8D-2 0.00000 0.00000 0.00000 1.17122 0.00000
53 9D 0 0.00000 0.00000 0.13221 0.00000 0.00000
54 9D+1 0.00000 0.05943 0.00000 0.00000 0.00000
55 9D-1 0.05943 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 -0.63720
57 9D-2 0.00000 0.00000 0.00000 -0.63720 0.00000
58 10F 0 0.00000 0.00000 0.97541 0.00000 0.00000
59 10F+1 0.00000 1.00573 0.00000 0.00000 0.00000
60 10F-1 1.00573 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 -0.08845
62 10F-2 0.00000 0.00000 0.00000 -0.08845 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64
V V V V
Eigenvalues -- 7.19069 7.19069 7.36225 9.33580
1 1 Si 1S 0.00000 0.00000 -0.02681 0.00539
2 2S 0.00000 0.00000 -0.25179 0.18588
3 3S 0.00000 0.00000 -1.31405 0.54775
4 4S 0.00000 0.00000 -0.12131 0.05400
5 5S 0.00000 0.00000 -0.00104 0.65218
6 6PX 0.00000 0.01695 0.00000 0.00000
7 6PY 0.01695 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.06033 -0.04842
9 7PX 0.00000 0.35628 0.00000 0.00000
10 7PY 0.35628 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 1.24793 -0.52975
12 8PX 0.00000 -0.05357 0.00000 0.00000
13 8PY -0.05357 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.29551 -0.02896
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Beta Density Matrix:
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1 1 Si 1S 1.07994
2 2S -0.29290 1.07651
3 3S 0.04126 -0.15958 0.32051
4 4S -0.00856 0.02697 0.04819 0.01005
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13 8PY 0.00000 0.00000 0.01869
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16 9PY 0.01385
17 9PZ 0.00000 0.01981
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36 37 38 39 40
36 2S 0.27894
37 3S 0.07657 0.02314
38 4S 0.17411 0.04907 0.12325
39 5PX 0.00000 0.00000 0.00000 0.09331
40 5PY 0.00000 0.00000 0.00000 0.00000 0.09331
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43 6PY 0.00000 0.00000 0.00000 0.00000 0.12002
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47 7PZ -0.03508 -0.01155 -0.04903 0.00000 0.00000
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51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00293 0.00059 -0.00132 0.00000 0.00000
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55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00825
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41 5PZ 0.10843
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43 6PY 0.00000 0.00000 0.15436
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55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00073
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Full Mulliken population analysis:
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1 1 Si 1S 2.15987
2 2S -0.15672 2.15302
3 3S -0.00278 -0.04000 0.64102
4 4S -0.00198 0.03567 0.07149 0.02010
5 5S 0.00147 -0.04032 0.35231 0.03445 0.39386
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 -0.00026 -0.00038 -0.00044 -0.00354
37 3S 0.00000 0.00000 -0.00060 -0.00008 -0.00047
38 4S -0.00012 0.00360 -0.03924 -0.00486 -0.01082
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64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.70762
7 6PY 0.00000 1.70762
8 6PZ 0.00000 0.00000 1.76394
9 7PX -0.00395 0.00000 0.00000 0.08202
10 7PY 0.00000 -0.00395 0.00000 0.00000 0.08202
11 7PZ 0.00000 0.00000 -0.01617 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.11935 0.00000 0.00000
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36 2S 0.00000 0.00000 -0.00076 0.00000 0.00000
37 3S 0.00000 0.00000 -0.00001 0.00000 0.00000
38 4S 0.00000 0.00000 -0.00060 0.00000 0.00000
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63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.26931
12 8PX 0.00000 0.03737
13 8PY 0.00000 0.00000 0.03737
14 8PZ 0.02625 0.00000 0.00000 0.04074
15 9PX 0.00000 0.00136 0.00000 0.00000 0.02770
16 9PY 0.00000 0.00000 0.00136 0.00000 0.00000
17 9PZ 0.05768 0.00000 0.00000 0.00275 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S -0.00242 0.00000 0.00000 -0.00001 0.00000
36 2S 0.03994 0.00000 0.00000 0.00126 0.00000
37 3S 0.00561 0.00000 0.00000 0.00007 0.00000
38 4S 0.01613 0.00000 0.00000 0.00002 0.00000
39 5PX 0.00000 0.00006 0.00000 0.00000 0.00258
40 5PY 0.00000 0.00000 0.00006 0.00000 0.00000
41 5PZ 0.01732 0.00000 0.00000 0.00113 0.00000
42 6PX 0.00000 0.00081 0.00000 0.00000 0.01431
43 6PY 0.00000 0.00000 0.00081 0.00000 0.00000
44 6PZ 0.06756 0.00000 0.00000 0.00874 0.00000
45 7PX 0.00000 0.00215 0.00000 0.00000 0.03300
46 7PY 0.00000 0.00000 0.00215 0.00000 0.00000
47 7PZ 0.05175 0.00000 0.00000 0.00707 0.00000
48 8D 0 0.00013 0.00000 0.00000 0.00004 0.00000
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50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00203 0.00000 0.00000 0.00097 0.00000
54 9D+1 0.00000 0.00019 0.00000 0.00000 0.00055
55 9D-1 0.00000 0.00000 0.00019 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00003 0.00000 0.00000 0.00009 0.00000
59 10F+1 0.00000 0.00001 0.00000 0.00000 0.00001
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63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.02770
17 9PZ 0.00000 0.03962
18 10D 0 0.00000 0.00000 0.00122
19 10D+1 0.00000 0.00000 0.00000 0.00684
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00684
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 0.00000 0.00000 0.00143 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00447 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00447
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 -0.00082 -0.00093 0.00000 0.00000
36 2S 0.00000 0.01318 0.01217 0.00000 0.00000
37 3S 0.00000 0.00201 0.00217 0.00000 0.00000
38 4S 0.00000 0.01729 0.00693 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00335 0.00000
40 5PY 0.00258 0.00000 0.00000 0.00000 0.00335
41 5PZ 0.00000 0.00017 0.00004 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.01546 0.00000
43 6PY 0.01431 0.00000 0.00000 0.00000 0.01546
44 6PZ 0.00000 0.00059 0.00006 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.02138 0.00000
46 7PY 0.03300 0.00000 0.00000 0.00000 0.02138
47 7PZ 0.00000 -0.00063 0.00003 0.00000 0.00000
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00003 0.00000
50 8D-1 0.00002 0.00000 0.00000 0.00000 0.00003
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 -0.00010 -0.00003 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00055 0.00000
55 9D-1 0.00055 0.00000 0.00000 0.00000 0.00055
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.01333
24 11D+1 0.00000 0.00000 0.00000 0.00810
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00810
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 -0.00064 0.00000 0.00000
36 2S 0.00000 0.00000 0.01075 0.00000 0.00000
37 3S 0.00000 0.00000 0.00164 0.00000 0.00000
38 4S 0.00000 0.00000 0.00183 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00214 0.00000
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00214
41 5PZ 0.00000 0.00000 0.00654 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.01076 0.00000
43 6PY 0.00000 0.00000 0.00000 0.00000 0.01076
44 6PZ 0.00000 0.00000 0.01907 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.01149 0.00000
46 7PY 0.00000 0.00000 0.00000 0.00000 0.01149
47 7PZ 0.00000 0.00000 0.00267 0.00000 0.00000
48 8D 0 0.00000 0.00000 0.00011 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00006 0.00000
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00006
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00084 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00122 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00122
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00007 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00007 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00007
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 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 12F 0 0.00000 0.00000 0.00098
29 12F+1 0.00000 0.00000 0.00000 0.00145
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00145
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 -0.00056 0.00000 0.00000
36 2S 0.00000 0.00000 0.00564 0.00000 0.00000
37 3S 0.00000 0.00000 0.00127 0.00000 0.00000
38 4S 0.00000 0.00000 0.00095 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00253 0.00000
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00253
41 5PZ 0.00000 0.00000 0.00114 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00882 0.00000
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00882
44 6PZ 0.00000 0.00000 0.00158 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00553 0.00000
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00553
47 7PZ 0.00000 0.00000 -0.00086 0.00000 0.00000
48 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00004 0.00000
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00044 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00044
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00002
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.00185
36 2S 0.00000 0.00000 0.00000 0.00000 -0.02505
37 3S 0.00000 0.00000 0.00000 0.00000 0.01142
38 4S 0.00000 0.00000 0.00000 0.00000 -0.01993
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.55788
37 3S 0.11554 0.04629
38 4S 0.28882 0.05136 0.24650
39 5PX 0.00000 0.00000 0.00000 0.18663
40 5PY 0.00000 0.00000 0.00000 0.00000 0.18663
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.14407 0.00000
43 6PY 0.00000 0.00000 0.00000 0.00000 0.14407
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.03778 0.00000
46 7PY 0.00000 0.00000 0.00000 0.00000 0.03778
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PZ 0.21686
42 6PX 0.00000 0.30873
43 6PY 0.00000 0.00000 0.30873
44 6PZ 0.16198 0.00000 0.00000 0.33597
45 7PX 0.00000 0.15478 0.00000 0.00000 0.18342
46 7PY 0.00000 0.00000 0.15478 0.00000 0.00000
47 7PZ 0.03769 0.00000 0.00000 0.14915 0.00000
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 7PY 0.18342
47 7PZ 0.00000 0.16163
48 8D 0 0.00000 0.00000 0.00012
49 8D+1 0.00000 0.00000 0.00000 0.00008
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00008
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00023 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00017 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00017
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 8D+2 0.00000
52 8D-2 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00182
54 9D+1 0.00000 0.00000 0.00000 0.00146
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00146
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 9D+2 0.00000
57 9D-2 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00009
59 10F+1 0.00000 0.00000 0.00000 0.00004
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00004
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64
61 10F+2 0.00000
62 10F-2 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.94613 0.97307 0.97307 0.00000
3 3S 1.03760 0.51880 0.51880 0.00000
4 4S 0.16802 0.08401 0.08401 0.00000
5 5S 0.66593 0.33297 0.33297 0.00000
6 6PX 1.83273 0.91637 0.91637 0.00000
7 6PY 1.83273 0.91637 0.91637 0.00000
8 6PZ 1.85378 0.92689 0.92689 0.00000
9 7PX 0.19704 0.09852 0.09852 0.00000
10 7PY 0.19704 0.09852 0.09852 0.00000
11 7PZ 0.53515 0.26757 0.26757 0.00000
12 8PX 0.18076 0.09038 0.09038 0.00000
13 8PY 0.18076 0.09038 0.09038 0.00000
14 8PZ 0.20848 0.10424 0.10424 0.00000
15 9PX 0.11063 0.05531 0.05531 0.00000
16 9PY 0.11063 0.05531 0.05531 0.00000
17 9PZ 0.12991 0.06496 0.06496 0.00000
18 10D 0 0.02307 0.01153 0.01153 0.00000
19 10D+1 0.05207 0.02604 0.02604 0.00000
20 10D-1 0.05207 0.02604 0.02604 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 0.05764 0.02882 0.02882 0.00000
24 11D+1 0.03831 0.01916 0.01916 0.00000
25 11D-1 0.03831 0.01916 0.01916 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 12F 0 0.01017 0.00509 0.00509 0.00000
29 12F+1 0.01883 0.00941 0.00941 0.00000
30 12F-1 0.01883 0.00941 0.00941 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 1.96305 0.98153 0.98153 0.00000
36 2S 1.01475 0.50738 0.50738 0.00000
37 3S 0.23622 0.11811 0.11811 0.00000
38 4S 0.55784 0.27892 0.27892 0.00000
39 5PX 0.38381 0.19191 0.19191 0.00000
40 5PY 0.38381 0.19191 0.19191 0.00000
41 5PZ 0.44644 0.22322 0.22322 0.00000
42 6PX 0.68271 0.34136 0.34136 0.00000
43 6PY 0.68271 0.34136 0.34136 0.00000
44 6PZ 0.75548 0.37774 0.37774 0.00000
45 7PX 0.49541 0.24771 0.24771 0.00000
46 7PY 0.49541 0.24771 0.24771 0.00000
47 7PZ 0.38327 0.19164 0.19164 0.00000
48 8D 0 0.00074 0.00037 0.00037 0.00000
49 8D+1 0.00049 0.00024 0.00024 0.00000
50 8D-1 0.00049 0.00024 0.00024 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00605 0.00302 0.00302 0.00000
54 9D+1 0.00697 0.00348 0.00348 0.00000
55 9D-1 0.00697 0.00348 0.00348 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00029 0.00014 0.00014 0.00000
59 10F+1 0.00024 0.00012 0.00012 0.00000
60 10F-1 0.00024 0.00012 0.00012 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Si 12.812500 0.684115
2 O 0.684115 7.819270
Atomic-Atomic Spin Densities.
1 2
1 Si 0.000000 0.000000
2 O 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Si 0.503385 0.000000
2 O -0.503385 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.503385 0.000000
2 O -0.503385 0.000000
Electronic spatial extent (au): <R**2>= 81.0643
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 3.5809 Tot= 3.5809
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -15.9968 YY= -15.9968 ZZ= -21.0772
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.6935 YY= 1.6935 ZZ= -3.3869
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5058 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2061 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.2061 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -20.0574 YYYY= -20.0574 ZZZZ= -88.7908 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.6858 XXZZ= -17.1359 YYZZ= -17.1359
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.917691498509D+01 E-N=-9.466034645654D+02 KE= 3.637129599621D+02
Symmetry A1 KE= 3.073864268857D+02
Symmetry A2 KE= 3.616296778743D-52
Symmetry B1 KE= 2.816326653820D+01
Symmetry B2 KE= 2.816326653821D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -68.820174 92.242715
2 O -20.528857 29.200968
3 O -6.168520 13.250702
4 O -4.269775 12.177061
5 O -4.269775 12.177061
6 O -4.269346 12.212071
7 O -1.259802 2.876977
8 O -0.607553 2.278964
9 O -0.470682 1.904572
10 O -0.470682 1.904572
11 O -0.435205 1.630817
12 V 0.044640 0.886667
13 V 0.044640 0.886667
14 V 0.154715 0.633244
15 V 0.292993 1.074722
16 V 0.347078 0.578565
17 V 0.347078 0.578565
18 V 0.377907 1.219112
19 V 0.377907 1.219112
20 V 0.399415 0.873217
21 V 0.470337 1.069107
22 V 0.470337 1.069107
23 V 0.703404 2.114084
24 V 0.841602 1.569794
25 V 0.917650 1.696703
26 V 0.917650 1.696703
27 V 1.154571 1.540621
28 V 1.154571 1.540621
29 V 1.167069 1.943292
30 V 1.167069 1.943292
31 V 1.179715 1.511990
32 V 1.179715 1.511990
33 V 1.194579 2.202800
34 V 1.194579 2.202800
35 V 1.285648 2.005015
36 V 1.382768 1.903480
37 V 1.382768 1.903480
38 V 1.457491 3.312286
39 V 1.895851 4.141794
40 V 1.965820 2.433949
41 V 1.965820 2.433949
42 V 2.184660 6.794232
43 V 2.367706 5.868366
44 V 2.367706 5.868366
45 V 2.544947 5.995995
46 V 2.544947 5.995995
47 V 2.747998 4.929948
48 V 3.174837 8.639704
49 V 4.291854 9.587060
50 V 4.291854 9.587060
51 V 5.119456 10.006309
52 V 5.614748 6.433296
53 V 5.614748 6.433296
54 V 5.657884 6.528614
55 V 5.657884 6.528614
56 V 5.724403 6.742886
57 V 5.724403 6.742886
58 V 5.864736 7.517973
59 V 6.845013 9.360690
60 V 6.845013 9.360690
61 V 7.190687 9.657619
62 V 7.190687 9.657619
63 V 7.362246 10.215274
64 V 9.335800 28.100691
Total kinetic energy from orbitals= 3.637129599621D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 23:02:47 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\O1Si1\LOOS\27-Mar-2019\0
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0
,1\Si\O,1,1.51282579\\Version=ES64L-G09RevD.01\State=1-SG\HF=-363.8387
084\MP2=-364.2428953\MP3=-364.2346409\PUHF=-363.8387084\PMP2-0=-364.24
28953\MP4SDQ=-364.2480295\CCSD=-364.2439626\CCSD(T)=-364.2631115\RMSD=
7.325e-09\PG=C*V [C*(O1Si1)]\\@
CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE
JUST BEFORE YOU FALL FLAT ON YOUR FACE.
Job cpu time: 0 days 0 hours 0 minutes 36.4 seconds.
File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 23:02:47 2019.
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