2545 lines
158 KiB
Plaintext
2545 lines
158 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=SiH3.inp
|
|
Output=SiH3.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7839.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7840.
|
|
|
|
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
|
|
5-Apr-2019
|
|
******************************************
|
|
-----------------------------------------------------------------
|
|
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
|
|
-----------------------------------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Fri Apr 5 17:19:38 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 2
|
|
Si
|
|
X 1 1.
|
|
H 1 R 2 BETA
|
|
H 1 R 2 BETA 3 120. 0
|
|
H 1 R 2 BETA 3 -120. 0
|
|
Variables:
|
|
R 1.48481
|
|
BETA 107.8909
|
|
|
|
NAtoms= 4 NQM= 4 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 3 4
|
|
IAtWgt= 28 1 1 1
|
|
AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250
|
|
NucSpn= 0 1 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Fri Apr 5 17:19:38 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 1 0 1.413007 0.000000 -0.456141
|
|
3 1 0 -0.706504 -1.223700 -0.456141
|
|
4 1 0 -0.706504 1.223700 -0.456141
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4
|
|
1 Si 0.000000
|
|
2 H 1.484808 0.000000
|
|
3 H 1.484808 2.447400 0.000000
|
|
4 H 1.484808 2.447400 2.447400 0.000000
|
|
Stoichiometry H3Si(2)
|
|
Framework group C3V[C3(Si),3SGV(H)]
|
|
Deg. of freedom 2
|
|
Full point group C3V NOp 6
|
|
Largest Abelian subgroup CS NOp 2
|
|
Largest concise Abelian subgroup CS NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 14 0 0.000000 0.000000 0.080495
|
|
2 1 0 0.000000 1.413007 -0.375646
|
|
3 1 0 1.223700 -0.706504 -0.375646
|
|
4 1 0 -1.223700 -0.706504 -0.375646
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163
|
|
Leave Link 202 at Fri Apr 5 17:19:38 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 10 primitive shells out of 74 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914
|
|
0.7886000000D+05 0.2702091351D-03
|
|
0.1182000000D+05 0.2095396936D-02
|
|
0.2692000000D+04 0.1084122576D-01
|
|
0.7634000000D+03 0.4363783127D-01
|
|
0.2496000000D+03 0.1375247993D+00
|
|
0.9028000000D+02 0.3163244534D+00
|
|
0.3529000000D+02 0.4179629285D+00
|
|
0.1451000000D+02 0.2098882371D+00
|
|
0.4053000000D+01 0.1615411384D-01
|
|
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914
|
|
0.2692000000D+04 -0.6381459875D-04
|
|
0.7634000000D+03 -0.2017358541D-03
|
|
0.2496000000D+03 -0.3736158831D-02
|
|
0.9028000000D+02 -0.1629459583D-01
|
|
0.3529000000D+02 -0.8316291647D-01
|
|
0.1451000000D+02 -0.4542923975D-01
|
|
0.4053000000D+01 0.5166796286D+00
|
|
0.1482000000D+01 0.5842349871D+00
|
|
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914
|
|
0.2692000000D+04 -0.2564766326D-05
|
|
0.7634000000D+03 0.9059832756D-05
|
|
0.9028000000D+02 0.5287894452D-03
|
|
0.3529000000D+02 0.1972166806D-02
|
|
0.1451000000D+02 0.4312525404D-02
|
|
0.4053000000D+01 -0.6824649980D-01
|
|
0.1482000000D+01 -0.3481863201D+00
|
|
0.2517000000D+00 0.1169658641D+01
|
|
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914
|
|
0.9243000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914
|
|
0.3320000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.152114449914
|
|
0.3159000000D+03 0.3948866915D-02
|
|
0.7442000000D+02 0.3004244620D-01
|
|
0.2348000000D+02 0.1279721966D+00
|
|
0.8488000000D+01 0.3227405721D+00
|
|
0.3217000000D+01 0.4587505918D+00
|
|
0.1229000000D+01 0.2686619932D+00
|
|
Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.152114449914
|
|
0.7442000000D+02 0.4294247736D-03
|
|
0.2348000000D+02 -0.1915009785D-02
|
|
0.8488000000D+01 0.1313176898D-02
|
|
0.3217000000D+01 -0.3749655624D-01
|
|
0.1229000000D+01 0.7285614267D-01
|
|
0.2964000000D+00 0.9672092266D+00
|
|
Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.152114449914
|
|
0.8768000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.152114449914
|
|
0.2500000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.152114449914
|
|
0.2750000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.152114449914
|
|
0.8230000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.670196653469 -0.709867432932
|
|
0.1301000000D+02 0.3349872639D-01
|
|
0.1962000000D+01 0.2348008012D+00
|
|
0.4446000000D+00 0.8136829579D+00
|
|
Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.670196653469 -0.709867432932
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.670196653469 -0.709867432932
|
|
0.2974000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.670196653469 -0.709867432932
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.670196653469 -0.709867432932
|
|
0.1410000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 17 S 3 bf 37 - 37 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1301000000D+02 0.3349872639D-01
|
|
0.1962000000D+01 0.2348008012D+00
|
|
0.4446000000D+00 0.8136829579D+00
|
|
Atom H3 Shell 18 S 1 bf 38 - 38 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 19 S 1 bf 39 - 39 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.2974000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 20 P 1 bf 40 - 42 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 21 P 1 bf 43 - 45 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1410000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 22 S 3 bf 46 - 46 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1301000000D+02 0.3349872639D-01
|
|
0.1962000000D+01 0.2348008012D+00
|
|
0.4446000000D+00 0.8136829579D+00
|
|
Atom H4 Shell 23 S 1 bf 47 - 47 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 24 S 1 bf 48 - 48 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.2974000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 25 P 1 bf 49 - 51 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 26 P 1 bf 52 - 54 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1410000000D+00 0.1000000000D+01
|
|
There are 37 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 19 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 35 symmetry adapted basis functions of A' symmetry.
|
|
There are 19 symmetry adapted basis functions of A" symmetry.
|
|
54 basis functions, 114 primitive gaussians, 56 cartesian basis functions
|
|
9 alpha electrons 8 beta electrons
|
|
nuclear repulsion energy 15.6172260609 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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 Fri Apr 5 17:19:39 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.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 54 RedAO= T EigKep= 9.20D-04 NBF= 35 19
|
|
NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19
|
|
Leave Link 302 at Fri Apr 5 17:19:39 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Apr 5 17:19:39 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -290.345652260865
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
|
|
(A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
|
(A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E)
|
|
The electronic state of the initial guess is 2-A1.
|
|
Leave Link 401 at Fri Apr 5 17:19:39 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2009312.
|
|
IVT= 28906 IEndB= 28906 NGot= 33554432 MDV= 32405853
|
|
LenX= 32405853 LenY= 32402276
|
|
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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -290.600233927274
|
|
DIIS: error= 2.45D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -290.600233927274 IErMin= 1 ErrMin= 2.45D-02
|
|
ErrMax= 2.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 3.19D-02
|
|
IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.192 Goal= None Shift= 0.000
|
|
GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=6.90D-03 MaxDP=1.23D-01 OVMax= 1.16D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -290.610499885819 Delta-E= -0.010265958545 Rises=F Damp=T
|
|
DIIS: error= 1.23D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -290.610499885819 IErMin= 2 ErrMin= 1.23D-02
|
|
ErrMax= 1.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-03 BMatP= 3.19D-02
|
|
IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01
|
|
Coeff-Com: -0.964D+00 0.196D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.845D+00 0.185D+01
|
|
Gap= 0.126 Goal= None Shift= 0.000
|
|
RMSDP=6.15D-03 MaxDP=1.58D-01 DE=-1.03D-02 OVMax= 7.98D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -290.621898910161 Delta-E= -0.011399024342 Rises=F Damp=F
|
|
DIIS: error= 9.26D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -290.621898910161 IErMin= 3 ErrMin= 9.26D-03
|
|
ErrMax= 9.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-04 BMatP= 8.29D-03
|
|
IDIUse=3 WtCom= 9.07D-01 WtEn= 9.26D-02
|
|
Coeff-Com: -0.525D+00 0.994D+00 0.532D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.477D+00 0.902D+00 0.575D+00
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=3.17D-03 MaxDP=1.46D-01 DE=-1.14D-02 OVMax= 5.56D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -290.623854637400 Delta-E= -0.001955727239 Rises=F Damp=F
|
|
DIIS: error= 3.96D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -290.623854637400 IErMin= 4 ErrMin= 3.96D-03
|
|
ErrMax= 3.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 7.87D-04
|
|
IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02
|
|
Coeff-Com: -0.243D+00 0.455D+00-0.101D+00 0.888D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.233D+00 0.437D+00-0.969D-01 0.893D+00
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=7.59D-04 MaxDP=1.76D-02 DE=-1.96D-03 OVMax= 1.91D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -290.624205867934 Delta-E= -0.000351230534 Rises=F Damp=F
|
|
DIIS: error= 2.46D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -290.624205867934 IErMin= 5 ErrMin= 2.46D-03
|
|
ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 1.57D-04
|
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02
|
|
Coeff-Com: 0.123D-02-0.324D-02-0.286D+00-0.208D+00 0.150D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.120D-02-0.316D-02-0.279D+00-0.203D+00 0.148D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=1.16D-03 MaxDP=4.05D-02 DE=-3.51D-04 OVMax= 2.58D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -290.624397164126 Delta-E= -0.000191296192 Rises=F Damp=F
|
|
DIIS: error= 2.24D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -290.624397164126 IErMin= 6 ErrMin= 2.24D-04
|
|
ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 5.63D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03
|
|
Coeff-Com: 0.231D-02-0.524D-02-0.560D-02-0.249D+00 0.396D+00 0.862D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.231D-02-0.522D-02-0.558D-02-0.248D+00 0.395D+00 0.862D+00
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=6.50D-04 MaxDP=1.52D-02 DE=-1.91D-04 OVMax= 5.67D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -290.624404201864 Delta-E= -0.000007037738 Rises=F Damp=F
|
|
DIIS: error= 7.71D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -290.624404201864 IErMin= 7 ErrMin= 7.71D-05
|
|
ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.33D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.204D-04 0.779D-04 0.112D-01-0.282D-01-0.161D-02 0.198D+00
|
|
Coeff-Com: 0.821D+00
|
|
Coeff: -0.204D-04 0.779D-04 0.112D-01-0.282D-01-0.161D-02 0.198D+00
|
|
Coeff: 0.821D+00
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=2.41D-04 MaxDP=5.80D-03 DE=-7.04D-06 OVMax= 1.68D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -290.624404588891 Delta-E= -0.000000387027 Rises=F Damp=F
|
|
DIIS: error= 2.63D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -290.624404588891 IErMin= 8 ErrMin= 2.63D-05
|
|
ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.35D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.539D-04 0.219D-03 0.610D-03 0.161D-01-0.296D-01-0.135D-01
|
|
Coeff-Com: 0.286D+00 0.741D+00
|
|
Coeff: -0.539D-04 0.219D-03 0.610D-03 0.161D-01-0.296D-01-0.135D-01
|
|
Coeff: 0.286D+00 0.741D+00
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=7.00D-05 MaxDP=1.55D-03 DE=-3.87D-07 OVMax= 5.21D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -290.624404659812 Delta-E= -0.000000070921 Rises=F Damp=F
|
|
DIIS: error= 3.67D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -290.624404659812 IErMin= 9 ErrMin= 3.67D-06
|
|
ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.10D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.963D-04-0.202D-03-0.585D-03 0.153D-02-0.155D-02-0.103D-01
|
|
Coeff-Com: -0.294D-01 0.202D-01 0.102D+01
|
|
Coeff: 0.963D-04-0.202D-03-0.585D-03 0.153D-02-0.155D-02-0.103D-01
|
|
Coeff: -0.294D-01 0.202D-01 0.102D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=3.66D-06 MaxDP=1.04D-04 DE=-7.09D-08 OVMax= 5.14D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -290.624404660788 Delta-E= -0.000000000976 Rises=F Damp=F
|
|
DIIS: error= 9.37D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -290.624404660788 IErMin=10 ErrMin= 9.37D-07
|
|
ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 3.08D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.206D-05 0.329D-05 0.958D-04-0.191D-03 0.419D-03-0.240D-03
|
|
Coeff-Com: -0.697D-02-0.159D-01-0.271D-01 0.105D+01
|
|
Coeff: -0.206D-05 0.329D-05 0.958D-04-0.191D-03 0.419D-03-0.240D-03
|
|
Coeff: -0.697D-02-0.159D-01-0.271D-01 0.105D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=1.77D-07 MaxDP=2.93D-06 DE=-9.76D-10 OVMax= 9.32D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -290.624404660820 Delta-E= -0.000000000032 Rises=F Damp=F
|
|
DIIS: error= 5.24D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -290.624404660820 IErMin=11 ErrMin= 5.24D-08
|
|
ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 1.11D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.193D-06 0.136D-05 0.146D-05-0.366D-04 0.199D-04 0.446D-03
|
|
Coeff-Com: 0.158D-02 0.111D-02-0.224D-01-0.104D+00 0.112D+01
|
|
Coeff: -0.193D-06 0.136D-05 0.146D-05-0.366D-04 0.199D-04 0.446D-03
|
|
Coeff: 0.158D-02 0.111D-02-0.224D-01-0.104D+00 0.112D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=4.58D-08 MaxDP=1.06D-06 DE=-3.21D-11 OVMax= 5.52D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -290.624404660820 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 9.71D-09 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=11 EnMin= -290.624404660820 IErMin=12 ErrMin= 9.71D-09
|
|
ErrMax= 9.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-15 BMatP= 1.21D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.350D-06 0.543D-06-0.137D-05 0.109D-04-0.177D-04-0.645D-04
|
|
Coeff-Com: -0.701D-04 0.235D-03 0.305D-02-0.466D-02-0.146D+00 0.115D+01
|
|
Coeff: -0.350D-06 0.543D-06-0.137D-05 0.109D-04-0.177D-04-0.645D-04
|
|
Coeff: -0.701D-04 0.235D-03 0.305D-02-0.466D-02-0.146D+00 0.115D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=4.05D-09 MaxDP=9.19D-08 DE= 5.68D-14 OVMax= 6.16D-08
|
|
|
|
SCF Done: E(ROHF) = -290.624404661 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.40D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.905707081006D+02 PE=-7.240084389643D+02 EE= 1.271961001420D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 17:19:40 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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 4.14D-06
|
|
Largest core mixing into a valence orbital is 3.27D-06
|
|
Largest valence mixing into a core orbital is 4.26D-06
|
|
Largest core mixing into a valence orbital is 3.37D-06
|
|
Range of M.O.s used for correlation: 2 54
|
|
NBasis= 54 NAE= 9 NBE= 8 NFC= 1 NFV= 0
|
|
NROrb= 53 NOA= 8 NOB= 7 NVA= 45 NVB= 46
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.18879198D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.18893234D+02
|
|
|
|
Singles contribution to E2= -0.9460373966D-03
|
|
Leave Link 801 at Fri Apr 5 17:19:40 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 8 LenV= 33313838
|
|
LASXX= 264082 LTotXX= 264082 LenRXX= 551312
|
|
LTotAB= 287230 MaxLAS= 522792 LenRXY= 0
|
|
NonZer= 815394 LenScr= 1769472 LnRSAI= 522792
|
|
LnScr1= 1441792 LExtra= 0 Total= 4285368
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 33313838
|
|
LASXX= 234419 LTotXX= 234419 LenRXX= 417370
|
|
LTotAB= 182951 MaxLAS= 457443 LenRXY= 0
|
|
NonZer= 651789 LenScr= 1441792 LnRSAI= 457443
|
|
LnScr1= 1310720 LExtra= 0 Total= 3627325
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.5395538599D-02 E2= -0.1036387280D-01
|
|
alpha-beta T2 = 0.3913797356D-01 E2= -0.9266260869D-01
|
|
beta-beta T2 = 0.1779233136D-02 E2= -0.4517769858D-02
|
|
ANorm= 0.1023320371D+01
|
|
E2 = -0.1084902887D+00 EUMP2 = -0.29073289494956D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.29062440466D+03 E(PMP2)= -0.29073289495D+03
|
|
Leave Link 804 at Fri Apr 5 17:19:41 2019, MaxMem= 33554432 cpu: 0.8
|
|
(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=1941116.
|
|
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= 1485 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= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
MP4(R+Q)= 0.23685073D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.3061391D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1065515049
|
|
E3= -0.21723004D-01 EROMP3= -0.29075461795D+03
|
|
E4(SDQ)= -0.45354135D-02 ROMP4(SDQ)= -0.29075915337D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.10651581 E(Corr)= -290.73092047
|
|
NORM(A)= 0.10223090D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.2921253D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1096531682
|
|
DE(Corr)= -0.12787346 E(CORR)= -290.75227812 Delta=-2.14D-02
|
|
NORM(A)= 0.10237927D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.0531627D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1220486007
|
|
DE(Corr)= -0.12867263 E(CORR)= -290.75307729 Delta=-7.99D-04
|
|
NORM(A)= 0.10308114D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.1042369D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1309930491
|
|
DE(Corr)= -0.13203928 E(CORR)= -290.75644395 Delta=-3.37D-03
|
|
NORM(A)= 0.10372371D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 3.8656162D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1387824951
|
|
DE(Corr)= -0.13457967 E(CORR)= -290.75898433 Delta=-2.54D-03
|
|
NORM(A)= 0.10435035D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.2795690D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1358648782
|
|
DE(Corr)= -0.13668109 E(CORR)= -290.76108576 Delta=-2.10D-03
|
|
NORM(A)= 0.10411519D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 8.9237030D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1359246432
|
|
DE(Corr)= -0.13590340 E(CORR)= -290.76030807 Delta= 7.78D-04
|
|
NORM(A)= 0.10412220D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.8307089D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1359255881
|
|
DE(Corr)= -0.13592186 E(CORR)= -290.76032652 Delta=-1.85D-05
|
|
NORM(A)= 0.10412257D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 9.6044285D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1359214531
|
|
DE(Corr)= -0.13592281 E(CORR)= -290.76032747 Delta=-9.50D-07
|
|
NORM(A)= 0.10412207D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 3.2960609D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1359214266
|
|
DE(Corr)= -0.13592148 E(CORR)= -290.76032614 Delta= 1.33D-06
|
|
NORM(A)= 0.10412202D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.3438380D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1359213839
|
|
DE(Corr)= -0.13592140 E(CORR)= -290.76032606 Delta= 7.84D-08
|
|
NORM(A)= 0.10412202D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 5.0992690D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1359214284
|
|
DE(Corr)= -0.13592140 E(CORR)= -290.76032606 Delta= 8.41D-10
|
|
NORM(A)= 0.10412203D+01
|
|
CI/CC converged in 12 iterations to DelEn= 8.41D-10 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.05D-02
|
|
Time for triples= 11.98 seconds.
|
|
T4(CCSD)= -0.29157271D-02
|
|
T5(CCSD)= 0.55790738D-04
|
|
CCSD(T)= -0.29076318600D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 17:20:36 2019, MaxMem= 33554432 cpu: 21.8
|
|
(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 (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E)
|
|
(E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
|
(A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E)
|
|
The electronic state is 2-A1.
|
|
Alpha occ. eigenvalues -- -68.79605 -6.14456 -4.25677 -4.24744 -4.24744
|
|
Alpha occ. eigenvalues -- -0.73116 -0.49506 -0.49506 -0.33468
|
|
Alpha virt. eigenvalues -- 0.03897 0.06029 0.06029 0.07103 0.08969
|
|
Alpha virt. eigenvalues -- 0.08969 0.14816 0.18228 0.18306 0.18306
|
|
Alpha virt. eigenvalues -- 0.19939 0.19939 0.32183 0.36051 0.36051
|
|
Alpha virt. eigenvalues -- 0.38112 0.38112 0.39065 0.43942 0.45413
|
|
Alpha virt. eigenvalues -- 0.45413 0.49113 0.53047 0.53047 0.61563
|
|
Alpha virt. eigenvalues -- 0.64924 0.64924 0.71461 0.77170 0.77170
|
|
Alpha virt. eigenvalues -- 0.87649 0.97487 0.97487 1.10103 1.33053
|
|
Alpha virt. eigenvalues -- 1.33053 1.78490 1.87133 1.87133 1.95721
|
|
Alpha virt. eigenvalues -- 2.07949 2.07949 2.11879 2.29110 2.29110
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
|
Eigenvalues -- -68.79605 -6.14456 -4.25677 -4.24744 -4.24744
|
|
1 1 Si 1S 1.00085 -0.26463 0.00000 0.00000 -0.00012
|
|
2 2S -0.00309 1.03333 0.00000 0.00000 0.00067
|
|
3 3S 0.00077 0.03639 0.00000 0.00000 0.00028
|
|
4 4S -0.00047 -0.01562 0.00000 0.00000 -0.02434
|
|
5 5S 0.00077 0.02236 0.00000 0.00000 0.00437
|
|
6 6PX 0.00000 0.00000 0.00000 0.99431 0.00000
|
|
7 6PY 0.00000 0.00000 0.99431 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.00024 0.00000 0.00000 0.99434
|
|
9 7PX 0.00000 0.00000 0.00000 0.02041 0.00000
|
|
10 7PY 0.00000 0.00000 0.02041 0.00000 0.00000
|
|
11 7PZ -0.00004 -0.00092 0.00000 0.00000 0.02028
|
|
12 8PX 0.00000 0.00000 0.00000 0.00461 0.00000
|
|
13 8PY 0.00000 0.00000 0.00461 0.00000 0.00000
|
|
14 8PZ -0.00003 -0.00123 0.00000 0.00000 0.00099
|
|
15 9PX 0.00000 0.00000 0.00000 0.00161 0.00000
|
|
16 9PY 0.00000 0.00000 0.00161 0.00000 0.00000
|
|
17 9PZ -0.00006 -0.00179 0.00000 0.00000 0.00025
|
|
18 10D 0 -0.00004 -0.00059 0.00000 0.00000 0.00073
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00042 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00042 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00060 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.00060 0.00000
|
|
23 11D 0 0.00000 -0.00027 0.00000 0.00000 0.00095
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00136 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00119 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.00119 0.00000
|
|
28 2 H 1S -0.00004 -0.00015 0.00170 0.00000 -0.00075
|
|
29 2S -0.00007 -0.00210 -0.00958 0.00000 0.00864
|
|
30 3S -0.00019 -0.00566 -0.00279 0.00000 -0.00087
|
|
31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
32 4PY 0.00005 0.00021 -0.00090 0.00000 0.00031
|
|
33 4PZ -0.00002 -0.00009 0.00029 0.00000 -0.00008
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00060 0.00000
|
|
35 5PY 0.00005 0.00180 0.00412 0.00000 -0.00346
|
|
36 5PZ -0.00002 -0.00059 -0.00119 0.00000 0.00085
|
|
37 3 H 1S -0.00004 -0.00015 -0.00085 0.00147 -0.00075
|
|
38 2S -0.00007 -0.00210 0.00479 -0.00829 0.00864
|
|
39 3S -0.00019 -0.00566 0.00140 -0.00242 -0.00087
|
|
40 4PX 0.00004 0.00018 0.00041 -0.00067 0.00027
|
|
41 4PY -0.00002 -0.00011 -0.00019 0.00041 -0.00015
|
|
42 4PZ -0.00002 -0.00009 -0.00015 0.00025 -0.00008
|
|
43 5PX 0.00005 0.00156 -0.00204 0.00294 -0.00300
|
|
44 5PY -0.00003 -0.00090 0.00058 -0.00204 0.00173
|
|
45 5PZ -0.00002 -0.00059 0.00059 -0.00103 0.00085
|
|
46 4 H 1S -0.00004 -0.00015 -0.00085 -0.00147 -0.00075
|
|
47 2S -0.00007 -0.00210 0.00479 0.00829 0.00864
|
|
48 3S -0.00019 -0.00566 0.00140 0.00242 -0.00087
|
|
49 4PX -0.00004 -0.00018 -0.00041 -0.00067 -0.00027
|
|
50 4PY -0.00002 -0.00011 -0.00019 -0.00041 -0.00015
|
|
51 4PZ -0.00002 -0.00009 -0.00015 -0.00025 -0.00008
|
|
52 5PX -0.00005 -0.00156 0.00204 0.00294 0.00300
|
|
53 5PY -0.00003 -0.00090 0.00058 0.00204 0.00173
|
|
54 5PZ -0.00002 -0.00059 0.00059 0.00103 0.00085
|
|
6 7 8 9 10
|
|
(A1)--O (E)--O (E)--O (A1)--O (A1)--V
|
|
Eigenvalues -- -0.73116 -0.49506 -0.49506 -0.33468 0.03897
|
|
1 1 Si 1S 0.05404 0.00000 0.00000 0.02559 0.01526
|
|
2 2S -0.21921 0.00000 0.00000 -0.10607 -0.03411
|
|
3 3S 0.39794 0.00000 0.00000 0.20759 0.18890
|
|
4 4S 0.25113 0.00000 0.00000 0.47256 -0.01985
|
|
5 5S -0.04621 0.00000 0.00000 -0.01692 4.61317
|
|
6 6PX 0.00000 0.00000 -0.16011 0.00000 0.00000
|
|
7 6PY 0.00000 -0.16011 0.00000 0.00000 0.00000
|
|
8 6PZ 0.04190 0.00000 0.00000 -0.19635 0.00618
|
|
9 7PX 0.00000 0.00000 0.33713 0.00000 0.00000
|
|
10 7PY 0.00000 0.33713 0.00000 0.00000 0.00000
|
|
11 7PZ -0.08021 0.00000 0.00000 0.47208 -0.01508
|
|
12 8PX 0.00000 0.00000 0.18577 0.00000 0.00000
|
|
13 8PY 0.00000 0.18577 0.00000 0.00000 0.00000
|
|
14 8PZ -0.03832 0.00000 0.00000 0.43777 -0.07204
|
|
15 9PX 0.00000 0.00000 -0.01223 0.00000 0.00000
|
|
16 9PY 0.00000 -0.01223 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00356 0.00000 0.00000 0.02287 -0.79630
|
|
18 10D 0 -0.02338 0.00000 0.00000 0.07724 0.01183
|
|
19 10D+1 0.00000 0.00000 -0.04845 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.04845 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.07615 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.07615 0.00000 0.00000
|
|
23 11D 0 -0.00006 0.00000 0.00000 0.04042 -0.08917
|
|
24 11D+1 0.00000 0.00000 -0.01100 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.01100 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.01323 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.01323 0.00000 0.00000
|
|
28 2 H 1S 0.20227 0.36343 0.00000 -0.08482 0.00373
|
|
29 2S 0.07288 0.18631 0.00000 -0.12426 -0.09460
|
|
30 3S 0.01234 0.01582 0.00000 0.00511 -1.90650
|
|
31 4PX 0.00000 0.00000 0.00496 0.00000 0.00000
|
|
32 4PY -0.01845 -0.01804 0.00000 0.00271 -0.00737
|
|
33 4PZ 0.00498 0.00726 0.00000 0.00921 0.00198
|
|
34 5PX 0.00000 0.00000 -0.00185 0.00000 0.00000
|
|
35 5PY -0.00016 0.00070 0.00000 0.01727 0.02524
|
|
36 5PZ -0.00028 0.00047 0.00000 -0.00373 -0.01571
|
|
37 3 H 1S 0.20227 -0.18171 0.31474 -0.08482 0.00373
|
|
38 2S 0.07288 -0.09315 0.16135 -0.12426 -0.09460
|
|
39 3S 0.01234 -0.00791 0.01370 0.00511 -1.90650
|
|
40 4PX -0.01598 0.00996 -0.01229 0.00234 -0.00638
|
|
41 4PY 0.00922 -0.00079 0.00996 -0.00135 0.00368
|
|
42 4PZ 0.00498 -0.00363 0.00628 0.00921 0.00198
|
|
43 5PX -0.00014 -0.00110 0.00006 0.01495 0.02185
|
|
44 5PY 0.00008 -0.00122 -0.00110 -0.00863 -0.01262
|
|
45 5PZ -0.00028 -0.00023 0.00041 -0.00373 -0.01571
|
|
46 4 H 1S 0.20227 -0.18171 -0.31474 -0.08482 0.00373
|
|
47 2S 0.07288 -0.09315 -0.16135 -0.12426 -0.09460
|
|
48 3S 0.01234 -0.00791 -0.01370 0.00511 -1.90650
|
|
49 4PX 0.01598 -0.00996 -0.01229 -0.00234 0.00638
|
|
50 4PY 0.00922 -0.00079 -0.00996 -0.00135 0.00368
|
|
51 4PZ 0.00498 -0.00363 -0.00628 0.00921 0.00198
|
|
52 5PX 0.00014 0.00110 0.00006 -0.01495 -0.02185
|
|
53 5PY 0.00008 -0.00122 0.00110 -0.00863 -0.01262
|
|
54 5PZ -0.00028 -0.00023 -0.00041 -0.00373 -0.01571
|
|
11 12 13 14 15
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.06029 0.06029 0.07103 0.08969 0.08969
|
|
1 1 Si 1S 0.00000 0.00000 -0.00308 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00812 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.06892 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 1.71321 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.75914 0.00000 0.00000
|
|
6 6PX 0.00829 0.00000 0.00000 0.04967 0.00000
|
|
7 6PY 0.00000 0.00829 0.00000 0.00000 0.04967
|
|
8 6PZ 0.00000 0.00000 0.04407 0.00000 0.00000
|
|
9 7PX -0.02871 0.00000 0.00000 -0.15104 0.00000
|
|
10 7PY 0.00000 -0.02871 0.00000 0.00000 -0.15104
|
|
11 7PZ 0.00000 0.00000 -0.10320 0.00000 0.00000
|
|
12 8PX -0.48014 0.00000 0.00000 -1.34042 0.00000
|
|
13 8PY 0.00000 -0.48014 0.00000 0.00000 -1.34042
|
|
14 8PZ 0.00000 0.00000 -0.87058 0.00000 0.00000
|
|
15 9PX 2.48925 0.00000 0.00000 -2.80041 0.00000
|
|
16 9PY 0.00000 2.48925 0.00000 0.00000 -2.80041
|
|
17 9PZ 0.00000 0.00000 1.32407 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.05594 0.00000 0.00000
|
|
19 10D+1 0.04901 0.00000 0.00000 0.01384 0.00000
|
|
20 10D-1 0.00000 0.04901 0.00000 0.00000 0.01384
|
|
21 10D+2 0.00000 0.06852 0.00000 0.00000 0.01499
|
|
22 10D-2 0.06852 0.00000 0.00000 0.01499 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.11523 0.00000 0.00000
|
|
24 11D+1 0.03365 0.00000 0.00000 0.23225 0.00000
|
|
25 11D-1 0.00000 0.03365 0.00000 0.00000 0.23225
|
|
26 11D+2 0.00000 -0.02498 0.00000 0.00000 0.27570
|
|
27 11D-2 -0.02498 0.00000 0.00000 0.27570 0.00000
|
|
28 2 H 1S 0.00000 -0.06538 0.04104 0.00000 -0.01639
|
|
29 2S 0.00000 0.19325 -0.50725 0.00000 0.89140
|
|
30 3S 0.00000 -2.32499 0.13336 0.00000 5.85679
|
|
31 4PX 0.00297 0.00000 0.00000 -0.00516 0.00000
|
|
32 4PY 0.00000 0.00134 -0.00471 0.00000 0.01180
|
|
33 4PZ 0.00000 0.00138 0.00201 0.00000 -0.00470
|
|
34 5PX 0.05503 0.00000 0.00000 0.04577 0.00000
|
|
35 5PY 0.00000 -0.12151 0.24188 0.00000 -0.31622
|
|
36 5PZ 0.00000 0.03546 -0.04668 0.00000 0.09106
|
|
37 3 H 1S -0.05662 0.03269 0.04104 -0.01419 0.00819
|
|
38 2S 0.16736 -0.09663 -0.50725 0.77198 -0.44570
|
|
39 3S -2.01350 1.16249 0.13336 5.07213 -2.92840
|
|
40 4PX 0.00175 0.00071 -0.00408 0.00756 -0.00735
|
|
41 4PY 0.00071 0.00256 0.00236 -0.00735 -0.00092
|
|
42 4PZ 0.00119 -0.00069 0.00201 -0.00407 0.00235
|
|
43 5PX -0.07738 0.07645 0.20948 -0.22572 0.15674
|
|
44 5PY 0.07645 0.01090 -0.12094 0.15674 -0.04473
|
|
45 5PZ 0.03071 -0.01773 -0.04668 0.07886 -0.04553
|
|
46 4 H 1S 0.05662 0.03269 0.04104 0.01419 0.00819
|
|
47 2S -0.16736 -0.09663 -0.50725 -0.77198 -0.44570
|
|
48 3S 2.01350 1.16249 0.13336 -5.07213 -2.92840
|
|
49 4PX 0.00175 -0.00071 0.00408 0.00756 0.00735
|
|
50 4PY -0.00071 0.00256 0.00236 0.00735 -0.00092
|
|
51 4PZ -0.00119 -0.00069 0.00201 0.00407 0.00235
|
|
52 5PX -0.07738 -0.07645 -0.20948 -0.22572 -0.15674
|
|
53 5PY -0.07645 0.01090 -0.12094 -0.15674 -0.04473
|
|
54 5PZ -0.03071 -0.01773 -0.04668 -0.07886 -0.04553
|
|
16 17 18 19 20
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.14816 0.18228 0.18306 0.18306 0.19939
|
|
1 1 Si 1S -0.01007 -0.02592 0.00000 0.00000 0.00000
|
|
2 2S 0.14520 0.14678 0.00000 0.00000 0.00000
|
|
3 3S 0.13416 -0.13821 0.00000 0.00000 0.00000
|
|
4 4S -3.37852 -0.36204 0.00000 0.00000 0.00000
|
|
5 5S 9.32780 4.84367 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.08425 0.00000 -0.01418
|
|
7 6PY 0.00000 0.00000 0.00000 -0.08425 0.00000
|
|
8 6PZ 0.02253 -0.04939 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.15869 0.00000 0.01693
|
|
10 7PY 0.00000 0.00000 0.00000 0.15869 0.00000
|
|
11 7PZ -0.00813 0.07446 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.22206 0.00000 -0.53615
|
|
13 8PY 0.00000 0.00000 0.00000 0.22206 0.00000
|
|
14 8PZ -0.02835 0.16856 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -2.41046 0.00000 -0.25954
|
|
16 9PY 0.00000 0.00000 0.00000 -2.41046 0.00000
|
|
17 9PZ -0.88156 -0.68330 0.00000 0.00000 0.00000
|
|
18 10D 0 0.07345 -0.08842 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.05563 0.00000 0.08021
|
|
20 10D-1 0.00000 0.00000 0.00000 0.05563 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.10665 0.00000
|
|
22 10D-2 0.00000 0.00000 0.10665 0.00000 -0.02246
|
|
23 11D 0 0.26835 -0.74379 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.36674 0.00000 1.10744
|
|
25 11D-1 0.00000 0.00000 0.00000 0.36674 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.87190 0.00000
|
|
27 11D-2 0.00000 0.00000 0.87190 0.00000 -0.59186
|
|
28 2 H 1S -0.02741 0.11276 0.00000 -0.16380 0.00000
|
|
29 2S 0.27819 -0.16685 0.00000 0.19256 0.00000
|
|
30 3S -2.59258 -1.51933 0.00000 3.73276 0.00000
|
|
31 4PX 0.00000 0.00000 0.01797 0.00000 -0.01911
|
|
32 4PY 0.00677 0.00334 0.00000 0.00775 0.00000
|
|
33 4PZ -0.00716 0.01034 0.00000 0.00020 0.00000
|
|
34 5PX 0.00000 0.00000 -0.03107 0.00000 0.27773
|
|
35 5PY -0.20771 0.19297 0.00000 -0.12488 0.00000
|
|
36 5PZ 0.06601 -0.07849 0.00000 0.08206 0.00000
|
|
37 3 H 1S -0.02741 0.11276 -0.14185 0.08190 -0.02419
|
|
38 2S 0.27819 -0.16685 0.16677 -0.09628 0.34802
|
|
39 3S -2.59258 -1.51933 3.23266 -1.86638 0.39800
|
|
40 4PX 0.00586 0.00289 0.01031 0.00443 -0.00109
|
|
41 4PY -0.00338 -0.00167 0.00443 0.01542 -0.01041
|
|
42 4PZ -0.00716 0.01034 0.00017 -0.00010 0.01636
|
|
43 5PX -0.17988 0.16711 -0.10143 0.04062 -0.05198
|
|
44 5PY 0.10385 -0.09648 0.04062 -0.05452 0.19035
|
|
45 5PZ 0.06601 -0.07849 0.07107 -0.04103 -0.09597
|
|
46 4 H 1S -0.02741 0.11276 0.14185 0.08190 0.02419
|
|
47 2S 0.27819 -0.16685 -0.16677 -0.09628 -0.34802
|
|
48 3S -2.59258 -1.51933 -3.23266 -1.86638 -0.39800
|
|
49 4PX -0.00586 -0.00289 0.01031 -0.00443 -0.00109
|
|
50 4PY -0.00338 -0.00167 -0.00443 0.01542 0.01041
|
|
51 4PZ -0.00716 0.01034 -0.00017 -0.00010 -0.01636
|
|
52 5PX 0.17988 -0.16711 -0.10143 -0.04062 -0.05198
|
|
53 5PY 0.10385 -0.09648 -0.04062 -0.05452 -0.19035
|
|
54 5PZ 0.06601 -0.07849 -0.07107 -0.04103 0.09597
|
|
21 22 23 24 25
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.19939 0.32183 0.36051 0.36051 0.38112
|
|
1 1 Si 1S 0.00000 0.02018 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.16025 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.02635 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 2.60444 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 4.61046 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.08478 0.00000 0.11207
|
|
7 6PY -0.01418 0.00000 0.00000 0.08478 0.00000
|
|
8 6PZ 0.00000 0.03675 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.12568 0.00000 -0.25511
|
|
10 7PY 0.01693 0.00000 0.00000 -0.12568 0.00000
|
|
11 7PZ 0.00000 -0.08367 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 6.79943 0.00000 -2.26814
|
|
13 8PY -0.53615 0.00000 0.00000 6.79943 0.00000
|
|
14 8PZ 0.00000 -1.11328 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.88835 0.00000 -0.83062
|
|
16 9PY -0.25954 0.00000 0.00000 0.88835 0.00000
|
|
17 9PZ 0.00000 -0.39148 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.01883 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.08771 0.00000 -0.03581
|
|
20 10D-1 0.08021 0.00000 0.00000 -0.08771 0.00000
|
|
21 10D+2 -0.02246 0.00000 0.00000 -0.12512 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.12512 0.00000 -0.04947
|
|
23 11D 0 0.00000 -1.34610 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -1.42030 0.00000 1.12926
|
|
25 11D-1 1.10744 0.00000 0.00000 -1.42030 0.00000
|
|
26 11D+2 -0.59186 0.00000 0.00000 -1.98413 0.00000
|
|
27 11D-2 0.00000 0.00000 -1.98413 0.00000 2.27978
|
|
28 2 H 1S -0.02793 -0.10069 0.00000 -0.08220 0.00000
|
|
29 2S 0.40186 -2.07663 0.00000 -6.37091 0.00000
|
|
30 3S 0.45957 -1.07165 0.00000 -2.88599 0.00000
|
|
31 4PX 0.00000 0.00000 0.00226 0.00000 0.00565
|
|
32 4PY 0.00492 0.00658 0.00000 0.01581 0.00000
|
|
33 4PZ 0.01889 0.00178 0.00000 -0.00524 0.00000
|
|
34 5PX 0.00000 0.00000 -0.19061 0.00000 -0.51533
|
|
35 5PY -0.16188 -0.01376 0.00000 1.70083 0.00000
|
|
36 5PZ -0.11081 -0.11634 0.00000 -0.53748 0.00000
|
|
37 3 H 1S 0.01397 -0.10069 -0.07119 0.04110 0.02195
|
|
38 2S -0.20093 -2.07663 -5.51737 3.18545 2.93718
|
|
39 3S -0.22979 -1.07165 -2.49934 1.44300 0.73369
|
|
40 4PX -0.01041 0.00570 0.01242 -0.00586 -0.00828
|
|
41 4PY -0.01310 -0.00329 -0.00586 0.00565 0.00804
|
|
42 4PZ -0.00945 0.00178 -0.00454 0.00262 0.00374
|
|
43 5PX 0.19035 -0.01192 1.22797 -0.81902 0.18061
|
|
44 5PY 0.16782 0.00688 -0.81902 0.28225 -0.40180
|
|
45 5PZ 0.05541 -0.11634 -0.46547 0.26874 -0.17207
|
|
46 4 H 1S 0.01397 -0.10069 0.07119 0.04110 -0.02195
|
|
47 2S -0.20093 -2.07663 5.51737 3.18545 -2.93718
|
|
48 3S -0.22979 -1.07165 2.49934 1.44300 -0.73369
|
|
49 4PX 0.01041 -0.00570 0.01242 0.00586 -0.00828
|
|
50 4PY -0.01310 -0.00329 0.00586 0.00565 -0.00804
|
|
51 4PZ -0.00945 0.00178 0.00454 0.00262 -0.00374
|
|
52 5PX -0.19035 0.01192 1.22797 0.81902 0.18061
|
|
53 5PY 0.16782 0.00688 0.81902 0.28225 0.40180
|
|
54 5PZ 0.05541 -0.11634 0.46547 0.26874 0.17207
|
|
26 27 28 29 30
|
|
(E)--V (A1)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.38112 0.39065 0.43942 0.45413 0.45413
|
|
1 1 Si 1S 0.00000 -0.00877 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.16312 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.47471 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 13.50803 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -2.60790 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.01726 0.00000
|
|
7 6PY 0.11207 0.00000 0.00000 0.00000 0.01726
|
|
8 6PZ 0.00000 -0.11726 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.04458 0.00000
|
|
10 7PY -0.25511 0.00000 0.00000 0.00000 -0.04458
|
|
11 7PZ 0.00000 0.31634 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 1.38296 0.00000
|
|
13 8PY -2.26814 0.00000 0.00000 0.00000 -1.38296
|
|
14 8PZ 0.00000 -3.57609 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.02452 0.00000
|
|
16 9PY -0.83062 0.00000 0.00000 0.00000 0.02452
|
|
17 9PZ 0.00000 0.83432 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.01856 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.07543 0.00000
|
|
20 10D-1 -0.03581 0.00000 0.00000 0.00000 0.07543
|
|
21 10D+2 -0.04947 0.00000 0.00000 0.00000 -0.03606
|
|
22 10D-2 0.00000 0.00000 0.00000 0.03606 0.00000
|
|
23 11D 0 0.00000 -0.71426 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.85136 0.00000
|
|
25 11D-1 1.12926 0.00000 0.00000 0.00000 -0.85136
|
|
26 11D+2 2.27978 0.00000 0.00000 0.00000 0.79364
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.79364 0.00000
|
|
28 2 H 1S 0.02535 -0.07390 0.00000 0.00000 -0.00282
|
|
29 2S 3.39156 -4.43375 0.00000 0.00000 1.05694
|
|
30 3S 0.84720 0.44525 0.00000 0.00000 -0.05602
|
|
31 4PX 0.00000 0.00000 -0.01836 0.00515 0.00000
|
|
32 4PY -0.01292 -0.00778 0.00000 0.00000 -0.01369
|
|
33 4PZ 0.00432 0.00217 0.00000 0.00000 -0.02625
|
|
34 5PX 0.00000 0.00000 0.87917 -0.04665 0.00000
|
|
35 5PY 0.41259 1.83181 0.00000 0.00000 0.45430
|
|
36 5PZ -0.19869 -0.47686 0.00000 0.00000 1.44153
|
|
37 3 H 1S -0.01268 -0.07390 0.00000 0.00245 0.00141
|
|
38 2S -1.69578 -4.43375 0.00000 -0.91534 -0.52847
|
|
39 3S -0.42360 0.44525 0.00000 0.04852 0.02801
|
|
40 4PX 0.00804 -0.00674 0.00918 0.01155 0.00370
|
|
41 4PY 0.00101 0.00389 0.01590 -0.00370 -0.00728
|
|
42 4PZ -0.00216 0.00217 0.00000 0.02274 0.01313
|
|
43 5PX -0.40180 1.58640 -0.43958 -0.35239 -0.17652
|
|
44 5PY -0.28335 -0.91591 -0.76138 0.17652 0.14856
|
|
45 5PZ 0.09934 -0.47686 0.00000 -1.24840 -0.72076
|
|
46 4 H 1S -0.01268 -0.07390 0.00000 -0.00245 0.00141
|
|
47 2S -1.69578 -4.43375 0.00000 0.91534 -0.52847
|
|
48 3S -0.42360 0.44525 0.00000 -0.04852 0.02801
|
|
49 4PX -0.00804 0.00674 0.00918 0.01155 -0.00370
|
|
50 4PY 0.00101 0.00389 -0.01590 0.00370 -0.00728
|
|
51 4PZ -0.00216 0.00217 0.00000 -0.02274 0.01313
|
|
52 5PX 0.40180 -1.58640 -0.43958 -0.35239 0.17652
|
|
53 5PY -0.28335 -0.91591 0.76138 -0.17652 0.14856
|
|
54 5PZ 0.09934 -0.47686 0.00000 1.24840 -0.72076
|
|
31 32 33 34 35
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.49113 0.53047 0.53047 0.61563 0.64924
|
|
1 1 Si 1S -0.00828 0.00000 0.00000 -0.02363 0.00000
|
|
2 2S 0.01315 0.00000 0.00000 -0.16135 0.00000
|
|
3 3S -0.12774 0.00000 0.00000 -0.76358 0.00000
|
|
4 4S -1.58849 0.00000 0.00000 5.66840 0.00000
|
|
5 5S -0.61977 0.00000 0.00000 -2.89761 0.00000
|
|
6 6PX 0.00000 -0.01776 0.00000 0.00000 0.18066
|
|
7 6PY 0.00000 0.00000 -0.01776 0.00000 0.00000
|
|
8 6PZ 0.06214 0.00000 0.00000 0.22065 0.00000
|
|
9 7PX 0.00000 0.03409 0.00000 0.00000 -0.84669
|
|
10 7PY 0.00000 0.00000 0.03409 0.00000 0.00000
|
|
11 7PZ -0.28150 0.00000 0.00000 -1.06617 0.00000
|
|
12 8PX 0.00000 4.45332 0.00000 0.00000 2.00843
|
|
13 8PY 0.00000 0.00000 4.45332 0.00000 0.00000
|
|
14 8PZ 3.21716 0.00000 0.00000 -0.89725 0.00000
|
|
15 9PX 0.00000 -0.24964 0.00000 0.00000 -1.07388
|
|
16 9PY 0.00000 0.00000 -0.24964 0.00000 0.00000
|
|
17 9PZ -0.20003 0.00000 0.00000 0.06545 0.00000
|
|
18 10D 0 0.17843 0.00000 0.00000 0.52557 0.00000
|
|
19 10D+1 0.00000 0.23369 0.00000 0.00000 -0.60363
|
|
20 10D-1 0.00000 0.00000 0.23369 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.24250 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.24250 0.00000 0.00000 -0.69757
|
|
23 11D 0 -1.07131 0.00000 0.00000 0.01359 0.00000
|
|
24 11D+1 0.00000 -1.76226 0.00000 0.00000 0.00219
|
|
25 11D-1 0.00000 0.00000 -1.76226 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.96485 0.00000 0.00000
|
|
27 11D-2 0.00000 0.96485 0.00000 0.00000 -0.29272
|
|
28 2 H 1S -0.04133 0.00000 0.01660 -0.15561 0.00000
|
|
29 2S 0.92174 0.00000 -2.96002 -1.30054 0.00000
|
|
30 3S 0.10111 0.00000 0.30380 0.62025 0.00000
|
|
31 4PX 0.00000 0.03474 0.00000 0.00000 -0.02004
|
|
32 4PY 0.00271 0.00000 0.01298 -0.02643 0.00000
|
|
33 4PZ 0.02312 0.00000 -0.00320 -0.02512 0.00000
|
|
34 5PX 0.00000 -2.11339 0.00000 0.00000 0.16975
|
|
35 5PY -0.58129 0.00000 0.29342 0.80598 0.00000
|
|
36 5PZ -1.22021 0.00000 0.40299 0.38472 0.00000
|
|
37 3 H 1S -0.04133 0.01438 -0.00830 -0.15561 0.17026
|
|
38 2S 0.92174 -2.56345 1.48001 -1.30054 -1.64123
|
|
39 3S 0.10111 0.26310 -0.15190 0.62025 1.46306
|
|
40 4PX 0.00235 0.01842 0.00942 -0.02289 0.05749
|
|
41 4PY -0.00136 0.00942 0.02930 0.01321 -0.04476
|
|
42 4PZ 0.02312 -0.00277 0.00160 -0.02512 -0.03296
|
|
43 5PX -0.50341 -0.30828 -1.04218 0.69800 -0.15252
|
|
44 5PY 0.29064 -1.04218 -1.51169 -0.40299 0.18606
|
|
45 5PZ -1.22021 0.34900 -0.20150 0.38472 0.11129
|
|
46 4 H 1S -0.04133 -0.01438 -0.00830 -0.15561 -0.17026
|
|
47 2S 0.92174 2.56345 1.48001 -1.30054 1.64123
|
|
48 3S 0.10111 -0.26310 -0.15190 0.62025 -1.46306
|
|
49 4PX -0.00235 0.01842 -0.00942 0.02289 0.05749
|
|
50 4PY -0.00136 -0.00942 0.02930 0.01321 0.04476
|
|
51 4PZ 0.02312 0.00277 0.00160 -0.02512 0.03296
|
|
52 5PX 0.50341 -0.30828 1.04218 -0.69800 -0.15252
|
|
53 5PY 0.29064 1.04218 -1.51169 -0.40299 -0.18606
|
|
54 5PZ -1.22021 -0.34900 -0.20150 0.38472 -0.11129
|
|
36 37 38 39 40
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.64924 0.71461 0.77170 0.77170 0.87649
|
|
1 1 Si 1S 0.00000 -0.10297 0.00000 0.00000 0.01919
|
|
2 2S 0.00000 -0.43204 0.00000 0.00000 -0.10698
|
|
3 3S 0.00000 -2.76747 0.00000 0.00000 0.15605
|
|
4 4S 0.00000 6.06108 0.00000 0.00000 13.54511
|
|
5 5S 0.00000 -5.76567 0.00000 0.00000 -3.20252
|
|
6 6PX 0.00000 0.00000 -0.00806 0.00000 0.00000
|
|
7 6PY 0.18066 0.00000 0.00000 -0.00806 0.00000
|
|
8 6PZ 0.00000 -0.02584 0.00000 0.00000 0.16346
|
|
9 7PX 0.00000 0.00000 -0.02322 0.00000 0.00000
|
|
10 7PY -0.84669 0.00000 0.00000 -0.02322 0.00000
|
|
11 7PZ 0.00000 0.11191 0.00000 0.00000 -1.03880
|
|
12 8PX 0.00000 0.00000 1.80433 0.00000 0.00000
|
|
13 8PY 2.00843 0.00000 0.00000 1.80433 0.00000
|
|
14 8PZ 0.00000 -0.52178 0.00000 0.00000 -1.84942
|
|
15 9PX 0.00000 0.00000 -0.05166 0.00000 0.00000
|
|
16 9PY -1.07388 0.00000 0.00000 -0.05166 0.00000
|
|
17 9PZ 0.00000 0.56516 0.00000 0.00000 0.42066
|
|
18 10D 0 0.00000 -0.38574 0.00000 0.00000 -1.28883
|
|
19 10D+1 0.00000 0.00000 -0.94027 0.00000 0.00000
|
|
20 10D-1 -0.60363 0.00000 0.00000 -0.94027 0.00000
|
|
21 10D+2 -0.69757 0.00000 0.00000 0.79475 0.00000
|
|
22 10D-2 0.00000 0.00000 0.79475 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00136 0.00000 0.00000 -0.09957
|
|
24 11D+1 0.00000 0.00000 -0.63670 0.00000 0.00000
|
|
25 11D-1 0.00219 0.00000 0.00000 -0.63670 0.00000
|
|
26 11D+2 -0.29272 0.00000 0.00000 0.69606 0.00000
|
|
27 11D-2 0.00000 0.00000 0.69606 0.00000 0.00000
|
|
28 2 H 1S 0.19660 0.06449 0.00000 -0.07132 -0.22945
|
|
29 2S -1.89513 -0.99449 0.00000 -0.60735 -4.50953
|
|
30 3S 1.68939 1.53390 0.00000 0.01175 0.64834
|
|
31 4PX 0.00000 0.00000 0.03928 0.00000 0.00000
|
|
32 4PY 0.08333 0.04781 0.00000 -0.02325 -0.01329
|
|
33 4PZ -0.03805 -0.01058 0.00000 -0.02847 0.01252
|
|
34 5PX 0.00000 0.00000 -1.49889 0.00000 0.00000
|
|
35 5PY -0.25994 -0.09493 0.00000 0.18965 1.95272
|
|
36 5PZ 0.12851 0.00749 0.00000 0.76581 -0.67824
|
|
37 3 H 1S -0.09830 0.06449 -0.06177 0.03566 -0.22945
|
|
38 2S 0.94756 -0.99449 -0.52598 0.30368 -4.50953
|
|
39 3S -0.84470 1.53390 0.01017 -0.00587 0.64834
|
|
40 4PX -0.04476 0.04141 -0.00762 0.02708 -0.01151
|
|
41 4PY 0.00580 -0.02391 0.02708 0.02365 0.00665
|
|
42 4PZ 0.01903 -0.01058 -0.02466 0.01424 0.01252
|
|
43 5PX 0.18606 -0.08221 -0.23248 -0.73116 1.69110
|
|
44 5PY 0.06233 0.04747 -0.73116 -1.07676 -0.97636
|
|
45 5PZ -0.06425 0.00749 0.66321 -0.38291 -0.67824
|
|
46 4 H 1S -0.09830 0.06449 0.06177 0.03566 -0.22945
|
|
47 2S 0.94756 -0.99449 0.52598 0.30368 -4.50953
|
|
48 3S -0.84470 1.53390 -0.01017 -0.00587 0.64834
|
|
49 4PX 0.04476 -0.04141 -0.00762 -0.02708 0.01151
|
|
50 4PY 0.00580 -0.02391 -0.02708 0.02365 0.00665
|
|
51 4PZ 0.01903 -0.01058 0.02466 0.01424 0.01252
|
|
52 5PX -0.18606 0.08221 -0.23248 0.73116 -1.69110
|
|
53 5PY 0.06233 0.04747 0.73116 -1.07676 -0.97636
|
|
54 5PZ -0.06425 0.00749 -0.66321 -0.38291 -0.67824
|
|
41 42 43 44 45
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.97487 0.97487 1.10103 1.33053 1.33053
|
|
1 1 Si 1S 0.00000 0.00000 -0.00664 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02340 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.13310 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 18.88185 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.85162 0.00000 0.00000
|
|
6 6PX 0.25129 0.00000 0.00000 -0.02701 0.00000
|
|
7 6PY 0.00000 0.25129 0.00000 0.00000 -0.02701
|
|
8 6PZ 0.00000 0.00000 0.06610 0.00000 0.00000
|
|
9 7PX -1.76246 0.00000 0.00000 -0.33015 0.00000
|
|
10 7PY 0.00000 -1.76246 0.00000 0.00000 -0.33015
|
|
11 7PZ 0.00000 0.00000 -0.70377 0.00000 0.00000
|
|
12 8PX -5.83072 0.00000 0.00000 -6.22844 0.00000
|
|
13 8PY 0.00000 -5.83072 0.00000 0.00000 -6.22844
|
|
14 8PZ 0.00000 0.00000 -4.07173 0.00000 0.00000
|
|
15 9PX -0.17379 0.00000 0.00000 -0.30888 0.00000
|
|
16 9PY 0.00000 -0.17379 0.00000 0.00000 -0.30888
|
|
17 9PZ 0.00000 0.00000 0.12218 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.17147 0.00000 0.00000
|
|
19 10D+1 0.75880 0.00000 0.00000 -0.12128 0.00000
|
|
20 10D-1 0.00000 0.75880 0.00000 0.00000 -0.12128
|
|
21 10D+2 0.00000 0.94033 0.00000 0.00000 -0.38933
|
|
22 10D-2 0.94033 0.00000 0.00000 -0.38933 0.00000
|
|
23 11D 0 0.00000 0.00000 -1.18602 0.00000 0.00000
|
|
24 11D+1 0.86020 0.00000 0.00000 1.41653 0.00000
|
|
25 11D-1 0.00000 0.86020 0.00000 0.00000 1.41653
|
|
26 11D+2 0.00000 0.85819 0.00000 0.00000 1.47216
|
|
27 11D-2 0.85819 0.00000 0.00000 1.47216 0.00000
|
|
28 2 H 1S 0.00000 -0.06568 0.96225 0.00000 -1.52562
|
|
29 2S 0.00000 7.56186 -8.15740 0.00000 7.95702
|
|
30 3S 0.00000 1.08485 -0.25173 0.00000 0.73827
|
|
31 4PX 0.00026 0.00000 0.00000 -0.05227 0.00000
|
|
32 4PY 0.00000 0.05189 -0.00789 0.00000 -0.11498
|
|
33 4PZ 0.00000 -0.01192 -0.00938 0.00000 0.00910
|
|
34 5PX 0.35429 0.00000 0.00000 0.54961 0.00000
|
|
35 5PY 0.00000 -2.81913 2.54228 0.00000 -1.68678
|
|
36 5PZ 0.00000 0.79833 -0.61964 0.00000 0.44554
|
|
37 3 H 1S -0.05688 0.03284 0.96225 -1.32122 0.76281
|
|
38 2S 6.54877 -3.78093 -8.15740 6.89098 -3.97851
|
|
39 3S 0.93951 -0.54243 -0.25173 0.63936 -0.36914
|
|
40 4PX 0.03898 -0.02236 -0.00683 -0.09930 0.02716
|
|
41 4PY -0.02236 0.01316 0.00394 0.02716 -0.06794
|
|
42 4PZ -0.01033 0.00596 -0.00938 0.00788 -0.00455
|
|
43 5PX -2.02578 1.37413 2.20168 -1.12768 0.96838
|
|
44 5PY 1.37413 -0.43906 -1.27114 0.96838 -0.00949
|
|
45 5PZ 0.69138 -0.39917 -0.61964 0.38585 -0.22277
|
|
46 4 H 1S 0.05688 0.03284 0.96225 1.32122 0.76281
|
|
47 2S -6.54877 -3.78093 -8.15740 -6.89098 -3.97851
|
|
48 3S -0.93951 -0.54243 -0.25173 -0.63936 -0.36914
|
|
49 4PX 0.03898 0.02236 0.00683 -0.09930 -0.02716
|
|
50 4PY 0.02236 0.01316 0.00394 -0.02716 -0.06794
|
|
51 4PZ 0.01033 0.00596 -0.00938 -0.00788 -0.00455
|
|
52 5PX -2.02578 -1.37413 -2.20168 -1.12768 -0.96838
|
|
53 5PY -1.37413 -0.43906 -1.27114 -0.96838 -0.00949
|
|
54 5PZ -0.69138 -0.39917 -0.61964 -0.38585 -0.22277
|
|
46 47 48 49 50
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.78490 1.87133 1.87133 1.95721 2.07949
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00446 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.02423 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.04859 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.21673 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.32600 0.00000
|
|
6 6PX 0.00000 0.01707 0.00000 0.00000 0.02578
|
|
7 6PY 0.00000 0.00000 0.01707 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.03680 0.00000
|
|
9 7PX 0.00000 -0.04965 0.00000 0.00000 -0.08431
|
|
10 7PY 0.00000 0.00000 -0.04965 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.07317 0.00000
|
|
12 8PX 0.00000 0.38442 0.00000 0.00000 0.98408
|
|
13 8PY 0.00000 0.00000 0.38442 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -1.03407 0.00000
|
|
15 9PX 0.00000 -0.04406 0.00000 0.00000 -0.02494
|
|
16 9PY 0.00000 0.00000 -0.04406 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.02398 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.32932 0.00000
|
|
19 10D+1 0.00000 -0.25211 0.00000 0.00000 0.18007
|
|
20 10D-1 0.00000 0.00000 -0.25211 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.13202 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.13202 0.00000 0.00000 -0.33626
|
|
23 11D 0 0.00000 0.00000 0.00000 0.40421 0.00000
|
|
24 11D+1 0.00000 0.28226 0.00000 0.00000 -0.56296
|
|
25 11D-1 0.00000 0.00000 0.28226 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.16508 0.00000 0.00000
|
|
27 11D-2 0.00000 0.16508 0.00000 0.00000 0.63669
|
|
28 2 H 1S 0.00000 0.00000 -0.13393 -0.03853 0.00000
|
|
29 2S 0.00000 0.00000 0.09242 -0.43509 0.00000
|
|
30 3S 0.00000 0.00000 0.07192 0.08460 0.00000
|
|
31 4PX 0.66950 0.46076 0.00000 0.00000 0.90819
|
|
32 4PY 0.00000 0.00000 0.26887 -0.13528 0.00000
|
|
33 4PZ 0.00000 0.00000 0.80994 -0.69045 0.00000
|
|
34 5PX -0.48138 -0.39119 0.00000 0.00000 -0.93913
|
|
35 5PY 0.00000 0.00000 -0.19504 0.32687 0.00000
|
|
36 5PZ 0.00000 0.00000 -0.58727 0.54215 0.00000
|
|
37 3 H 1S 0.00000 -0.11599 0.06697 -0.03853 -0.04054
|
|
38 2S 0.00000 0.08004 -0.04621 -0.43509 -0.35125
|
|
39 3S 0.00000 0.06229 -0.03596 0.08460 -0.00526
|
|
40 4PX -0.33475 0.31684 0.08309 -0.11716 0.07294
|
|
41 4PY -0.57981 0.08309 0.41279 0.06764 0.48223
|
|
42 4PZ 0.00000 0.70143 -0.40497 -0.69045 -0.39429
|
|
43 5PX 0.24069 -0.24408 -0.08493 0.28308 -0.04541
|
|
44 5PY 0.41689 -0.08493 -0.34215 -0.16343 -0.51599
|
|
45 5PZ 0.00000 -0.50859 0.29363 0.54215 0.35951
|
|
46 4 H 1S 0.00000 0.11599 0.06697 -0.03853 0.04054
|
|
47 2S 0.00000 -0.08004 -0.04621 -0.43509 0.35125
|
|
48 3S 0.00000 -0.06229 -0.03596 0.08460 0.00526
|
|
49 4PX -0.33475 0.31684 -0.08309 0.11716 0.07294
|
|
50 4PY 0.57981 -0.08309 0.41279 0.06764 -0.48223
|
|
51 4PZ 0.00000 -0.70143 -0.40497 -0.69045 0.39429
|
|
52 5PX 0.24069 -0.24408 0.08493 -0.28308 -0.04541
|
|
53 5PY -0.41689 0.08493 -0.34215 -0.16343 0.51599
|
|
54 5PZ 0.00000 0.50859 0.29363 0.54215 -0.35951
|
|
51 52 53 54
|
|
(E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.07949 2.11879 2.29110 2.29110
|
|
1 1 Si 1S 0.00000 0.04240 0.00000 0.00000
|
|
2 2S 0.00000 -0.05303 0.00000 0.00000
|
|
3 3S 0.00000 0.79731 0.00000 0.00000
|
|
4 4S 0.00000 1.34658 0.00000 0.00000
|
|
5 5S 0.00000 0.29356 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.20043 0.00000
|
|
7 6PY 0.02578 0.00000 0.00000 0.20043
|
|
8 6PZ 0.00000 0.07129 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -1.29326 0.00000
|
|
10 7PY -0.08431 0.00000 0.00000 -1.29326
|
|
11 7PZ 0.00000 -0.46774 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -1.24934 0.00000
|
|
13 8PY 0.98408 0.00000 0.00000 -1.24934
|
|
14 8PZ 0.00000 -0.21721 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.39909 0.00000
|
|
16 9PY -0.02494 0.00000 0.00000 0.39909
|
|
17 9PZ 0.00000 -0.04430 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.35148 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.62130 0.00000
|
|
20 10D-1 0.18007 0.00000 0.00000 0.62130
|
|
21 10D+2 -0.33626 0.00000 0.00000 0.95395
|
|
22 10D-2 0.00000 0.00000 0.95395 0.00000
|
|
23 11D 0 0.00000 -0.08725 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.15277 0.00000
|
|
25 11D-1 -0.56296 0.00000 0.00000 0.15277
|
|
26 11D+2 0.63669 0.00000 0.00000 -0.10692
|
|
27 11D-2 0.00000 0.00000 -0.10692 0.00000
|
|
28 2 H 1S -0.04681 -0.09082 0.00000 0.58551
|
|
29 2S -0.40559 -0.88258 0.00000 1.62880
|
|
30 3S -0.00607 -0.00818 0.00000 -0.70831
|
|
31 4PX 0.00000 0.00000 -0.09346 0.00000
|
|
32 4PY -0.20548 0.73679 0.00000 -1.14458
|
|
33 4PZ -0.45528 -0.16679 0.00000 0.39222
|
|
34 5PX 0.00000 0.00000 0.24792 0.00000
|
|
35 5PY 0.25250 0.04215 0.00000 -0.21546
|
|
36 5PZ 0.41513 -0.05962 0.00000 0.00950
|
|
37 3 H 1S 0.02340 -0.09082 0.50707 -0.29276
|
|
38 2S 0.20280 -0.88258 1.41058 -0.81440
|
|
39 3S 0.00303 -0.00818 -0.61342 0.35416
|
|
40 4PX 0.48223 0.63808 -0.88180 0.45515
|
|
41 4PY 0.62978 -0.36840 0.45515 -0.35624
|
|
42 4PZ 0.22764 -0.16679 0.33967 -0.19611
|
|
43 5PX -0.51599 0.03650 -0.09961 0.20065
|
|
44 5PY -0.64122 -0.02107 0.20065 0.13207
|
|
45 5PZ -0.20756 -0.05962 0.00823 -0.00475
|
|
46 4 H 1S 0.02340 -0.09082 -0.50707 -0.29276
|
|
47 2S 0.20280 -0.88258 -1.41058 -0.81440
|
|
48 3S 0.00303 -0.00818 0.61342 0.35416
|
|
49 4PX -0.48223 -0.63808 -0.88180 -0.45515
|
|
50 4PY 0.62978 -0.36840 -0.45515 -0.35624
|
|
51 4PZ 0.22764 -0.16679 -0.33967 -0.19611
|
|
52 5PX 0.51599 -0.03650 -0.09961 -0.20065
|
|
53 5PY -0.64122 -0.02107 -0.20065 0.13207
|
|
54 5PZ -0.20756 -0.05962 -0.00823 -0.00475
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07529
|
|
2 2S -0.29111 1.12709
|
|
3 3S 0.01796 -0.07165 0.20278
|
|
4 4S 0.02933 -0.12133 0.19746 0.28722
|
|
5 5S -0.00808 0.03503 -0.02109 -0.02006 0.00294
|
|
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 -0.00282 0.01206 -0.02381 -0.10647 0.00573
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00795 -0.03342 0.06605 0.20247 -0.00421
|
|
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 0.00943 -0.03931 0.07558 0.19725 -0.00566
|
|
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 0.00119 -0.00505 0.00610 0.01172 -0.00059
|
|
18 10D 0 0.00083 -0.00368 0.00671 0.03062 -0.00024
|
|
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 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00110 -0.00456 0.00836 0.01907 -0.00068
|
|
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 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00876 -0.03550 0.06288 0.01073 -0.00792
|
|
29 2S 0.00124 -0.00496 0.00313 -0.04060 -0.00127
|
|
30 3S 0.00210 -0.00909 0.00577 0.00562 -0.00079
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00094 0.00398 -0.00677 -0.00336 0.00081
|
|
33 4PZ 0.00051 -0.00216 0.00389 0.00561 -0.00039
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00001 0.00006 0.00358 0.00817 -0.00026
|
|
36 5PZ 0.00003 -0.00015 -0.00091 -0.00185 0.00007
|
|
37 3 H 1S 0.00876 -0.03550 0.06288 0.01073 -0.00792
|
|
38 2S 0.00124 -0.00496 0.00313 -0.04060 -0.00127
|
|
39 3S 0.00210 -0.00909 0.00577 0.00562 -0.00079
|
|
40 4PX -0.00081 0.00344 -0.00586 -0.00291 0.00070
|
|
41 4PY 0.00047 -0.00199 0.00339 0.00168 -0.00041
|
|
42 4PZ 0.00051 -0.00216 0.00389 0.00561 -0.00039
|
|
43 5PX 0.00001 0.00005 0.00310 0.00708 -0.00022
|
|
44 5PY 0.00000 -0.00003 -0.00179 -0.00409 0.00013
|
|
45 5PZ 0.00003 -0.00015 -0.00091 -0.00185 0.00007
|
|
46 4 H 1S 0.00876 -0.03550 0.06288 0.01073 -0.00792
|
|
47 2S 0.00124 -0.00496 0.00313 -0.04060 -0.00127
|
|
48 3S 0.00210 -0.00909 0.00577 0.00562 -0.00079
|
|
49 4PX 0.00081 -0.00344 0.00586 0.00291 -0.00070
|
|
50 4PY 0.00047 -0.00199 0.00339 0.00168 -0.00041
|
|
51 4PZ 0.00051 -0.00216 0.00389 0.00561 -0.00039
|
|
52 5PX -0.00001 -0.00005 -0.00310 -0.00708 0.00022
|
|
53 5PY 0.00000 -0.00003 -0.00179 -0.00409 0.00013
|
|
54 5PZ 0.00003 -0.00015 -0.00091 -0.00185 0.00007
|
|
6 7 8 9 10
|
|
6 6PX 1.01428
|
|
7 6PY 0.00000 1.01428
|
|
8 6PZ 0.00000 0.00000 1.02903
|
|
9 7PX -0.03369 0.00000 0.00000 0.11407
|
|
10 7PY 0.00000 -0.03369 0.00000 0.00000 0.11407
|
|
11 7PZ 0.00000 0.00000 -0.07589 0.00000 0.00000
|
|
12 8PX -0.02516 0.00000 0.00000 0.06272 0.00000
|
|
13 8PY 0.00000 -0.02516 0.00000 0.00000 0.06272
|
|
14 8PZ 0.00000 0.00000 -0.08658 0.00000 0.00000
|
|
15 9PX 0.00356 0.00000 0.00000 -0.00409 0.00000
|
|
16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00409
|
|
17 9PZ 0.00000 0.00000 -0.00409 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01542 0.00000 0.00000
|
|
19 10D+1 0.00734 0.00000 0.00000 -0.01634 0.00000
|
|
20 10D-1 0.00000 0.00734 0.00000 0.00000 -0.01634
|
|
21 10D+2 0.00000 0.01160 0.00000 0.00000 -0.02568
|
|
22 10D-2 0.01160 0.00000 0.00000 -0.02568 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00700 0.00000 0.00000
|
|
24 11D+1 0.00041 0.00000 0.00000 -0.00374 0.00000
|
|
25 11D-1 0.00000 0.00041 0.00000 0.00000 -0.00374
|
|
26 11D+2 0.00000 0.00094 0.00000 0.00000 -0.00449
|
|
27 11D-2 0.00094 0.00000 0.00000 -0.00449 0.00000
|
|
28 2 H 1S 0.00000 -0.05650 0.02439 0.00000 0.12256
|
|
29 2S 0.00000 -0.03935 0.03604 0.00000 0.06261
|
|
30 3S 0.00000 -0.00531 -0.00135 0.00000 0.00528
|
|
31 4PX -0.00075 0.00000 0.00000 0.00167 0.00000
|
|
32 4PY 0.00000 0.00199 -0.00100 0.00000 -0.00610
|
|
33 4PZ 0.00000 -0.00087 -0.00168 0.00000 0.00245
|
|
34 5PX -0.00030 0.00000 0.00000 -0.00064 0.00000
|
|
35 5PY 0.00000 0.00399 -0.00684 0.00000 0.00032
|
|
36 5PZ 0.00000 -0.00125 0.00157 0.00000 0.00013
|
|
37 3 H 1S -0.04893 0.02825 0.02439 0.10614 -0.06128
|
|
38 2S -0.03408 0.01968 0.03604 0.05423 -0.03131
|
|
39 3S -0.00460 0.00266 -0.00135 0.00457 -0.00264
|
|
40 4PX 0.00131 -0.00119 -0.00086 -0.00416 0.00337
|
|
41 4PY -0.00119 -0.00006 0.00050 0.00337 -0.00027
|
|
42 4PZ -0.00075 0.00044 -0.00168 0.00212 -0.00123
|
|
43 5PX 0.00292 -0.00186 -0.00592 0.00008 -0.00041
|
|
44 5PY -0.00186 0.00077 0.00342 -0.00041 -0.00040
|
|
45 5PZ -0.00109 0.00063 0.00157 0.00012 -0.00007
|
|
46 4 H 1S 0.04893 0.02825 0.02439 -0.10614 -0.06128
|
|
47 2S 0.03408 0.01968 0.03604 -0.05423 -0.03131
|
|
48 3S 0.00460 0.00266 -0.00135 -0.00457 -0.00264
|
|
49 4PX 0.00131 0.00119 0.00086 -0.00416 -0.00337
|
|
50 4PY 0.00119 -0.00006 0.00050 -0.00337 -0.00027
|
|
51 4PZ 0.00075 0.00044 -0.00168 -0.00212 -0.00123
|
|
52 5PX 0.00292 0.00186 0.00592 0.00008 0.00041
|
|
53 5PY 0.00186 0.00077 0.00342 0.00041 -0.00040
|
|
54 5PZ 0.00109 0.00063 0.00157 -0.00012 -0.00007
|
|
11 12 13 14 15
|
|
11 7PZ 0.22971
|
|
12 8PX 0.00000 0.03453
|
|
13 8PY 0.00000 0.00000 0.03453
|
|
14 8PZ 0.20976 0.00000 0.00000 0.19312
|
|
15 9PX 0.00000 -0.00226 0.00000 0.00000 0.00015
|
|
16 9PY 0.00000 0.00000 -0.00226 0.00000 0.00000
|
|
17 9PZ 0.01052 0.00000 0.00000 0.00988 0.00000
|
|
18 10D 0 0.03836 0.00000 0.00000 0.03471 0.00000
|
|
19 10D+1 0.00000 -0.00900 0.00000 0.00000 0.00059
|
|
20 10D-1 0.00000 0.00000 -0.00900 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.01415 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.01415 0.00000 0.00000 0.00093
|
|
23 11D 0 0.01910 0.00000 0.00000 0.01770 0.00000
|
|
24 11D+1 0.00000 -0.00205 0.00000 0.00000 0.00013
|
|
25 11D-1 0.00000 0.00000 -0.00205 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00246 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.00246 0.00000 0.00000 0.00016
|
|
28 2 H 1S -0.05628 0.00000 0.06752 -0.04488 0.00000
|
|
29 2S -0.06433 0.00000 0.03457 -0.05718 0.00000
|
|
30 3S 0.00141 0.00000 0.00293 0.00177 0.00000
|
|
31 4PX 0.00000 0.00092 0.00000 0.00000 -0.00006
|
|
32 4PY 0.00276 0.00000 -0.00335 0.00189 0.00000
|
|
33 4PZ 0.00395 0.00000 0.00135 0.00384 0.00000
|
|
34 5PX 0.00000 -0.00035 0.00000 0.00000 0.00002
|
|
35 5PY 0.00809 0.00000 0.00015 0.00756 0.00000
|
|
36 5PZ -0.00172 0.00000 0.00008 -0.00162 0.00000
|
|
37 3 H 1S -0.05628 0.05848 -0.03376 -0.04488 -0.00385
|
|
38 2S -0.06433 0.02994 -0.01728 -0.05718 -0.00199
|
|
39 3S 0.00141 0.00253 -0.00146 0.00177 -0.00017
|
|
40 4PX 0.00239 -0.00229 0.00185 0.00164 0.00015
|
|
41 4PY -0.00138 0.00185 -0.00015 -0.00095 -0.00012
|
|
42 4PZ 0.00395 0.00117 -0.00067 0.00384 -0.00008
|
|
43 5PX 0.00701 0.00002 -0.00021 0.00655 0.00000
|
|
44 5PY -0.00405 -0.00021 -0.00022 -0.00378 0.00001
|
|
45 5PZ -0.00172 0.00007 -0.00004 -0.00162 -0.00001
|
|
46 4 H 1S -0.05628 -0.05848 -0.03376 -0.04488 0.00385
|
|
47 2S -0.06433 -0.02994 -0.01728 -0.05718 0.00199
|
|
48 3S 0.00141 -0.00253 -0.00146 0.00177 0.00017
|
|
49 4PX -0.00239 -0.00229 -0.00185 -0.00164 0.00015
|
|
50 4PY -0.00138 -0.00185 -0.00015 -0.00095 0.00012
|
|
51 4PZ 0.00395 -0.00117 -0.00067 0.00384 0.00008
|
|
52 5PX -0.00701 0.00002 0.00021 -0.00655 0.00000
|
|
53 5PY -0.00405 0.00021 -0.00022 -0.00378 -0.00001
|
|
54 5PZ -0.00172 -0.00007 -0.00004 -0.00162 0.00001
|
|
16 17 18 19 20
|
|
16 9PY 0.00015
|
|
17 9PZ 0.00000 0.00054
|
|
18 10D 0 0.00000 0.00168 0.00651
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00235
|
|
20 10D-1 0.00059 0.00000 0.00000 0.00000 0.00235
|
|
21 10D+2 0.00093 0.00000 0.00000 0.00000 0.00369
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00369 0.00000
|
|
23 11D 0 0.00000 0.00092 0.00312 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00053 0.00000
|
|
25 11D-1 0.00013 0.00000 0.00000 0.00000 0.00053
|
|
26 11D+2 0.00016 0.00000 0.00000 0.00000 0.00064
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
28 2 H 1S -0.00444 -0.00122 -0.01128 0.00000 -0.01761
|
|
29 2S -0.00229 -0.00258 -0.01129 0.00000 -0.00902
|
|
30 3S -0.00020 0.00017 0.00011 0.00000 -0.00077
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
32 4PY 0.00022 0.00000 0.00064 0.00000 0.00087
|
|
33 4PZ -0.00009 0.00023 0.00059 0.00000 -0.00035
|
|
34 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
35 5PY 0.00000 0.00039 0.00133 0.00000 -0.00004
|
|
36 5PZ -0.00001 -0.00009 -0.00028 0.00000 -0.00002
|
|
37 3 H 1S 0.00222 -0.00122 -0.01128 -0.01525 0.00880
|
|
38 2S 0.00115 -0.00258 -0.01129 -0.00781 0.00451
|
|
39 3S 0.00010 0.00017 0.00011 -0.00066 0.00038
|
|
40 4PX -0.00012 0.00000 0.00055 0.00060 -0.00048
|
|
41 4PY 0.00001 0.00000 -0.00032 -0.00048 0.00004
|
|
42 4PZ 0.00004 0.00023 0.00059 -0.00030 0.00018
|
|
43 5PX 0.00001 0.00034 0.00116 0.00000 0.00005
|
|
44 5PY 0.00002 -0.00020 -0.00067 0.00005 0.00006
|
|
45 5PZ 0.00000 -0.00009 -0.00028 -0.00002 0.00001
|
|
46 4 H 1S 0.00222 -0.00122 -0.01128 0.01525 0.00880
|
|
47 2S 0.00115 -0.00258 -0.01129 0.00781 0.00451
|
|
48 3S 0.00010 0.00017 0.00011 0.00066 0.00038
|
|
49 4PX 0.00012 0.00000 -0.00055 0.00060 0.00048
|
|
50 4PY 0.00001 0.00000 -0.00032 0.00048 0.00004
|
|
51 4PZ 0.00004 0.00023 0.00059 0.00030 0.00018
|
|
52 5PX -0.00001 -0.00034 -0.00116 0.00000 -0.00005
|
|
53 5PY 0.00002 -0.00020 -0.00067 -0.00005 0.00006
|
|
54 5PZ 0.00000 -0.00009 -0.00028 0.00002 0.00001
|
|
21 22 23 24 25
|
|
21 10D+2 0.00580
|
|
22 10D-2 0.00000 0.00580
|
|
23 11D 0 0.00000 0.00000 0.00163
|
|
24 11D+1 0.00000 0.00084 0.00000 0.00012
|
|
25 11D-1 0.00084 0.00000 0.00000 0.00000 0.00012
|
|
26 11D+2 0.00101 0.00000 0.00000 0.00000 0.00015
|
|
27 11D-2 0.00000 0.00101 0.00000 0.00015 0.00000
|
|
28 2 H 1S -0.02768 0.00000 -0.00344 0.00000 -0.00400
|
|
29 2S -0.01418 0.00000 -0.00502 0.00000 -0.00204
|
|
30 3S -0.00120 0.00000 0.00021 0.00000 -0.00017
|
|
31 4PX 0.00000 -0.00038 0.00000 -0.00005 0.00000
|
|
32 4PY 0.00137 0.00000 0.00011 0.00000 0.00020
|
|
33 4PZ -0.00055 0.00000 0.00037 0.00000 -0.00008
|
|
34 5PX 0.00000 0.00014 0.00000 0.00002 0.00000
|
|
35 5PY -0.00006 0.00000 0.00069 0.00000 -0.00001
|
|
36 5PZ -0.00004 0.00000 -0.00015 0.00000 0.00000
|
|
37 3 H 1S 0.01384 -0.02397 -0.00344 -0.00346 0.00200
|
|
38 2S 0.00709 -0.01228 -0.00502 -0.00176 0.00102
|
|
39 3S 0.00060 -0.00104 0.00021 -0.00015 0.00009
|
|
40 4PX -0.00076 0.00094 0.00010 0.00014 -0.00011
|
|
41 4PY 0.00006 -0.00076 -0.00006 -0.00011 0.00001
|
|
42 4PZ 0.00028 -0.00048 0.00037 -0.00007 0.00004
|
|
43 5PX 0.00009 -0.00001 0.00060 0.00000 0.00001
|
|
44 5PY 0.00009 0.00009 -0.00035 0.00001 0.00001
|
|
45 5PZ 0.00002 -0.00003 -0.00015 0.00000 0.00000
|
|
46 4 H 1S 0.01384 0.02397 -0.00344 0.00346 0.00200
|
|
47 2S 0.00709 0.01228 -0.00502 0.00176 0.00102
|
|
48 3S 0.00060 0.00104 0.00021 0.00015 0.00009
|
|
49 4PX 0.00076 0.00094 -0.00010 0.00014 0.00011
|
|
50 4PY 0.00006 0.00076 -0.00006 0.00011 0.00001
|
|
51 4PZ 0.00028 0.00048 0.00037 0.00007 0.00004
|
|
52 5PX -0.00009 -0.00001 -0.00060 0.00000 -0.00001
|
|
53 5PY 0.00009 -0.00009 -0.00035 -0.00001 0.00001
|
|
54 5PZ 0.00002 0.00003 -0.00015 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00018
|
|
27 11D-2 0.00000 0.00018
|
|
28 2 H 1S -0.00481 0.00000 0.18019
|
|
29 2S -0.00245 0.00000 0.09297 0.05563
|
|
30 3S -0.00021 0.00000 0.00781 0.00324 0.00047
|
|
31 4PX 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
32 4PY 0.00024 0.00000 -0.01052 -0.00503 -0.00050
|
|
33 4PZ -0.00010 0.00000 0.00286 0.00057 0.00022
|
|
34 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
35 5PY -0.00001 0.00000 -0.00123 -0.00210 0.00008
|
|
36 5PZ 0.00000 0.00000 0.00043 0.00055 -0.00001
|
|
37 3 H 1S 0.00241 -0.00417 -0.01793 -0.00857 -0.00081
|
|
38 2S 0.00123 -0.00213 -0.00857 0.00343 -0.00122
|
|
39 3S 0.00010 -0.00018 -0.00081 -0.00122 0.00008
|
|
40 4PX -0.00013 0.00016 0.00019 0.00040 -0.00003
|
|
41 4PY 0.00001 -0.00013 0.00169 0.00069 0.00010
|
|
42 4PZ 0.00005 -0.00008 -0.00109 -0.00146 0.00005
|
|
43 5PX 0.00002 0.00000 -0.00170 -0.00208 0.00006
|
|
44 5PY 0.00002 0.00002 0.00031 0.00086 -0.00006
|
|
45 5PZ 0.00000 0.00000 0.00018 0.00040 -0.00003
|
|
46 4 H 1S 0.00241 0.00417 -0.01793 -0.00857 -0.00081
|
|
47 2S 0.00123 0.00213 -0.00857 0.00343 -0.00122
|
|
48 3S 0.00010 0.00018 -0.00081 -0.00122 0.00008
|
|
49 4PX 0.00013 0.00016 -0.00019 -0.00040 0.00003
|
|
50 4PY 0.00001 0.00013 0.00169 0.00069 0.00010
|
|
51 4PZ 0.00005 0.00008 -0.00109 -0.00146 0.00005
|
|
52 5PX -0.00002 0.00000 0.00170 0.00208 -0.00006
|
|
53 5PY 0.00002 -0.00002 0.00031 0.00086 -0.00006
|
|
54 5PZ 0.00000 0.00000 0.00018 0.00040 -0.00003
|
|
31 32 33 34 35
|
|
31 4PX 0.00002
|
|
32 4PY 0.00000 0.00067
|
|
33 4PZ 0.00000 -0.00020 0.00016
|
|
34 5PX -0.00001 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00003 0.00016 0.00000 0.00033
|
|
36 5PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00007
|
|
37 3 H 1S 0.00156 -0.00068 -0.00109 -0.00058 -0.00163
|
|
38 2S 0.00080 0.00000 -0.00146 -0.00029 -0.00224
|
|
39 3S 0.00007 -0.00007 0.00005 -0.00002 0.00008
|
|
40 4PX -0.00006 0.00012 0.00001 0.00002 0.00005
|
|
41 4PY 0.00005 -0.00016 0.00003 -0.00002 -0.00003
|
|
42 4PZ 0.00003 0.00000 0.00008 -0.00001 0.00016
|
|
43 5PX 0.00000 0.00006 0.00013 0.00000 0.00026
|
|
44 5PY -0.00001 0.00000 -0.00009 0.00000 -0.00016
|
|
45 5PZ 0.00000 0.00000 -0.00004 0.00000 -0.00007
|
|
46 4 H 1S -0.00156 -0.00068 -0.00109 0.00058 -0.00163
|
|
47 2S -0.00080 0.00000 -0.00146 0.00029 -0.00224
|
|
48 3S -0.00007 -0.00007 0.00005 0.00002 0.00008
|
|
49 4PX -0.00006 -0.00012 -0.00001 0.00002 -0.00005
|
|
50 4PY -0.00005 -0.00016 0.00003 0.00002 -0.00003
|
|
51 4PZ -0.00003 0.00000 0.00008 0.00001 0.00016
|
|
52 5PX 0.00000 -0.00006 -0.00013 0.00000 -0.00026
|
|
53 5PY 0.00001 0.00000 -0.00009 0.00000 -0.00016
|
|
54 5PZ 0.00000 0.00000 -0.00004 0.00000 -0.00007
|
|
36 37 38 39 40
|
|
36 5PZ 0.00002
|
|
37 3 H 1S 0.00018 0.18019
|
|
38 2S 0.00040 0.09297 0.05563
|
|
39 3S -0.00003 0.00781 0.00324 0.00047
|
|
40 4PX 0.00000 -0.00911 -0.00436 -0.00043 0.00051
|
|
41 4PY 0.00000 0.00526 0.00251 0.00025 -0.00028
|
|
42 4PZ -0.00004 0.00286 0.00057 0.00022 -0.00017
|
|
43 5PX -0.00006 -0.00107 -0.00182 0.00007 0.00002
|
|
44 5PY 0.00003 0.00062 0.00105 -0.00004 -0.00002
|
|
45 5PZ 0.00001 0.00043 0.00055 -0.00001 -0.00001
|
|
46 4 H 1S 0.00018 -0.01793 -0.00857 -0.00081 -0.00137
|
|
47 2S 0.00040 -0.00857 0.00343 -0.00122 -0.00040
|
|
48 3S -0.00003 -0.00081 -0.00122 0.00008 -0.00010
|
|
49 4PX 0.00000 0.00137 0.00040 0.00010 -0.00021
|
|
50 4PY 0.00000 -0.00101 -0.00069 -0.00002 -0.00004
|
|
51 4PZ -0.00004 -0.00109 -0.00146 0.00005 -0.00002
|
|
52 5PX 0.00006 0.00112 0.00179 -0.00008 -0.00003
|
|
53 5PY 0.00003 0.00132 0.00137 -0.00002 -0.00005
|
|
54 5PZ 0.00001 0.00018 0.00040 -0.00003 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00019
|
|
42 4PZ 0.00010 0.00016
|
|
43 5PX -0.00002 0.00014 0.00025
|
|
44 5PY 0.00000 -0.00008 -0.00014 0.00009
|
|
45 5PZ 0.00001 -0.00003 -0.00006 0.00004 0.00002
|
|
46 4 H 1S -0.00101 -0.00109 -0.00112 0.00132 0.00018
|
|
47 2S -0.00069 -0.00146 -0.00179 0.00137 0.00040
|
|
48 3S -0.00002 0.00005 0.00008 -0.00002 -0.00003
|
|
49 4PX 0.00004 0.00002 -0.00003 0.00005 0.00000
|
|
50 4PY -0.00001 -0.00003 -0.00002 0.00002 0.00000
|
|
51 4PZ -0.00003 0.00008 0.00014 -0.00007 -0.00004
|
|
52 5PX 0.00002 -0.00014 -0.00023 0.00013 0.00006
|
|
53 5PY 0.00002 -0.00007 -0.00013 0.00007 0.00003
|
|
54 5PZ 0.00000 -0.00004 -0.00006 0.00003 0.00001
|
|
46 47 48 49 50
|
|
46 4 H 1S 0.18019
|
|
47 2S 0.09297 0.05563
|
|
48 3S 0.00781 0.00324 0.00047
|
|
49 4PX 0.00911 0.00436 0.00043 0.00051
|
|
50 4PY 0.00526 0.00251 0.00025 0.00028 0.00019
|
|
51 4PZ 0.00286 0.00057 0.00022 0.00017 0.00010
|
|
52 5PX 0.00107 0.00182 -0.00007 0.00002 0.00002
|
|
53 5PY 0.00062 0.00105 -0.00004 0.00002 0.00000
|
|
54 5PZ 0.00043 0.00055 -0.00001 0.00001 0.00001
|
|
51 52 53 54
|
|
51 4PZ 0.00016
|
|
52 5PX -0.00014 0.00025
|
|
53 5PY -0.00008 0.00014 0.00009
|
|
54 5PZ -0.00003 0.00006 0.00004 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07464
|
|
2 2S -0.28839 1.11584
|
|
3 3S 0.01265 -0.04963 0.15968
|
|
4 4S 0.01724 -0.07120 0.09936 0.06390
|
|
5 5S -0.00765 0.03324 -0.01757 -0.01206 0.00265
|
|
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 0.00221 -0.00877 0.01695 -0.01368 0.00241
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00414 0.01665 -0.03195 -0.02062 0.00377
|
|
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 -0.00177 0.00713 -0.01529 -0.00963 0.00175
|
|
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 0.00060 -0.00263 0.00135 0.00092 -0.00020
|
|
18 10D 0 -0.00114 0.00451 -0.00933 -0.00588 0.00107
|
|
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 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00007 -0.00027 -0.00003 -0.00003 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 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.01093 -0.04450 0.08049 0.05082 -0.00935
|
|
29 2S 0.00442 -0.01814 0.02893 0.01812 -0.00338
|
|
30 3S 0.00197 -0.00855 0.00470 0.00321 -0.00070
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00101 0.00426 -0.00733 -0.00464 0.00086
|
|
33 4PZ 0.00028 -0.00119 0.00198 0.00125 -0.00023
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00043 0.00189 0.00000 0.00002 0.00003
|
|
36 5PZ 0.00012 -0.00055 -0.00013 -0.00008 0.00000
|
|
37 3 H 1S 0.01093 -0.04450 0.08049 0.05082 -0.00935
|
|
38 2S 0.00442 -0.01814 0.02893 0.01812 -0.00338
|
|
39 3S 0.00197 -0.00855 0.00470 0.00321 -0.00070
|
|
40 4PX -0.00087 0.00369 -0.00635 -0.00402 0.00074
|
|
41 4PY 0.00050 -0.00213 0.00367 0.00232 -0.00043
|
|
42 4PZ 0.00028 -0.00119 0.00198 0.00125 -0.00023
|
|
43 5PX -0.00037 0.00164 0.00000 0.00001 0.00003
|
|
44 5PY 0.00022 -0.00095 0.00000 -0.00001 -0.00002
|
|
45 5PZ 0.00012 -0.00055 -0.00013 -0.00008 0.00000
|
|
46 4 H 1S 0.01093 -0.04450 0.08049 0.05082 -0.00935
|
|
47 2S 0.00442 -0.01814 0.02893 0.01812 -0.00338
|
|
48 3S 0.00197 -0.00855 0.00470 0.00321 -0.00070
|
|
49 4PX 0.00087 -0.00369 0.00635 0.00402 -0.00074
|
|
50 4PY 0.00050 -0.00213 0.00367 0.00232 -0.00043
|
|
51 4PZ 0.00028 -0.00119 0.00198 0.00125 -0.00023
|
|
52 5PX 0.00037 -0.00164 0.00000 -0.00001 -0.00003
|
|
53 5PY 0.00022 -0.00095 0.00000 -0.00001 -0.00002
|
|
54 5PZ 0.00012 -0.00055 -0.00013 -0.00008 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.01428
|
|
7 6PY 0.00000 1.01428
|
|
8 6PZ 0.00000 0.00000 0.99048
|
|
9 7PX -0.03369 0.00000 0.00000 0.11407
|
|
10 7PY 0.00000 -0.03369 0.00000 0.00000 0.11407
|
|
11 7PZ 0.00000 0.00000 0.01681 0.00000 0.00000
|
|
12 8PX -0.02516 0.00000 0.00000 0.06272 0.00000
|
|
13 8PY 0.00000 -0.02516 0.00000 0.00000 0.06272
|
|
14 8PZ 0.00000 0.00000 -0.00062 0.00000 0.00000
|
|
15 9PX 0.00356 0.00000 0.00000 -0.00409 0.00000
|
|
16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00409
|
|
17 9PZ 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
19 10D+1 0.00734 0.00000 0.00000 -0.01634 0.00000
|
|
20 10D-1 0.00000 0.00734 0.00000 0.00000 -0.01634
|
|
21 10D+2 0.00000 0.01160 0.00000 0.00000 -0.02568
|
|
22 10D-2 0.01160 0.00000 0.00000 -0.02568 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00094 0.00000 0.00000
|
|
24 11D+1 0.00041 0.00000 0.00000 -0.00374 0.00000
|
|
25 11D-1 0.00000 0.00041 0.00000 0.00000 -0.00374
|
|
26 11D+2 0.00000 0.00094 0.00000 0.00000 -0.00449
|
|
27 11D-2 0.00094 0.00000 0.00000 -0.00449 0.00000
|
|
28 2 H 1S 0.00000 -0.05650 0.00773 0.00000 0.12256
|
|
29 2S 0.00000 -0.03935 0.01164 0.00000 0.06261
|
|
30 3S 0.00000 -0.00531 -0.00034 0.00000 0.00528
|
|
31 4PX -0.00075 0.00000 0.00000 0.00167 0.00000
|
|
32 4PY 0.00000 0.00199 -0.00047 0.00000 -0.00610
|
|
33 4PZ 0.00000 -0.00087 0.00013 0.00000 0.00245
|
|
34 5PX -0.00030 0.00000 0.00000 -0.00064 0.00000
|
|
35 5PY 0.00000 0.00399 -0.00345 0.00000 0.00032
|
|
36 5PZ 0.00000 -0.00125 0.00083 0.00000 0.00013
|
|
37 3 H 1S -0.04893 0.02825 0.00773 0.10614 -0.06128
|
|
38 2S -0.03408 0.01968 0.01164 0.05423 -0.03131
|
|
39 3S -0.00460 0.00266 -0.00034 0.00457 -0.00264
|
|
40 4PX 0.00131 -0.00119 -0.00040 -0.00416 0.00337
|
|
41 4PY -0.00119 -0.00006 0.00023 0.00337 -0.00027
|
|
42 4PZ -0.00075 0.00044 0.00013 0.00212 -0.00123
|
|
43 5PX 0.00292 -0.00186 -0.00298 0.00008 -0.00041
|
|
44 5PY -0.00186 0.00077 0.00172 -0.00041 -0.00040
|
|
45 5PZ -0.00109 0.00063 0.00083 0.00012 -0.00007
|
|
46 4 H 1S 0.04893 0.02825 0.00773 -0.10614 -0.06128
|
|
47 2S 0.03408 0.01968 0.01164 -0.05423 -0.03131
|
|
48 3S 0.00460 0.00266 -0.00034 -0.00457 -0.00264
|
|
49 4PX 0.00131 0.00119 0.00040 -0.00416 -0.00337
|
|
50 4PY 0.00119 -0.00006 0.00023 -0.00337 -0.00027
|
|
51 4PZ 0.00075 0.00044 0.00013 -0.00212 -0.00123
|
|
52 5PX 0.00292 0.00186 0.00298 0.00008 0.00041
|
|
53 5PY 0.00186 0.00077 0.00172 0.00041 -0.00040
|
|
54 5PZ 0.00109 0.00063 0.00083 -0.00012 -0.00007
|
|
11 12 13 14 15
|
|
11 7PZ 0.00685
|
|
12 8PX 0.00000 0.03453
|
|
13 8PY 0.00000 0.00000 0.03453
|
|
14 8PZ 0.00309 0.00000 0.00000 0.00147
|
|
15 9PX 0.00000 -0.00226 0.00000 0.00000 0.00015
|
|
16 9PY 0.00000 0.00000 -0.00226 0.00000 0.00000
|
|
17 9PZ -0.00028 0.00000 0.00000 -0.00013 0.00000
|
|
18 10D 0 0.00189 0.00000 0.00000 0.00090 0.00000
|
|
19 10D+1 0.00000 -0.00900 0.00000 0.00000 0.00059
|
|
20 10D-1 0.00000 0.00000 -0.00900 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.01415 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.01415 0.00000 0.00000 0.00093
|
|
23 11D 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.00205 0.00000 0.00000 0.00013
|
|
25 11D-1 0.00000 0.00000 -0.00205 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00246 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.00246 0.00000 0.00000 0.00016
|
|
28 2 H 1S -0.01624 0.00000 0.06752 -0.00775 0.00000
|
|
29 2S -0.00567 0.00000 0.03457 -0.00278 0.00000
|
|
30 3S -0.00100 0.00000 0.00293 -0.00047 0.00000
|
|
31 4PX 0.00000 0.00092 0.00000 0.00000 -0.00006
|
|
32 4PY 0.00149 0.00000 -0.00335 0.00071 0.00000
|
|
33 4PZ -0.00040 0.00000 0.00135 -0.00019 0.00000
|
|
34 5PX 0.00000 -0.00035 0.00000 0.00000 0.00002
|
|
35 5PY -0.00006 0.00000 0.00015 0.00000 0.00000
|
|
36 5PZ 0.00004 0.00000 0.00008 0.00001 0.00000
|
|
37 3 H 1S -0.01624 0.05848 -0.03376 -0.00775 -0.00385
|
|
38 2S -0.00567 0.02994 -0.01728 -0.00278 -0.00199
|
|
39 3S -0.00100 0.00253 -0.00146 -0.00047 -0.00017
|
|
40 4PX 0.00129 -0.00229 0.00185 0.00061 0.00015
|
|
41 4PY -0.00074 0.00185 -0.00015 -0.00035 -0.00012
|
|
42 4PZ -0.00040 0.00117 -0.00067 -0.00019 -0.00008
|
|
43 5PX -0.00005 0.00002 -0.00021 0.00000 0.00000
|
|
44 5PY 0.00003 -0.00021 -0.00022 0.00000 0.00001
|
|
45 5PZ 0.00004 0.00007 -0.00004 0.00001 -0.00001
|
|
46 4 H 1S -0.01624 -0.05848 -0.03376 -0.00775 0.00385
|
|
47 2S -0.00567 -0.02994 -0.01728 -0.00278 0.00199
|
|
48 3S -0.00100 -0.00253 -0.00146 -0.00047 0.00017
|
|
49 4PX -0.00129 -0.00229 -0.00185 -0.00061 0.00015
|
|
50 4PY -0.00074 -0.00185 -0.00015 -0.00035 0.00012
|
|
51 4PZ -0.00040 -0.00117 -0.00067 -0.00019 0.00008
|
|
52 5PX 0.00005 0.00002 0.00021 0.00000 0.00000
|
|
53 5PY 0.00003 0.00021 -0.00022 0.00000 -0.00001
|
|
54 5PZ 0.00004 -0.00007 -0.00004 0.00001 0.00001
|
|
16 17 18 19 20
|
|
16 9PY 0.00015
|
|
17 9PZ 0.00000 0.00002
|
|
18 10D 0 0.00000 -0.00008 0.00055
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00235
|
|
20 10D-1 0.00059 0.00000 0.00000 0.00000 0.00235
|
|
21 10D+2 0.00093 0.00000 0.00000 0.00000 0.00369
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00369 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00053 0.00000
|
|
25 11D-1 0.00013 0.00000 0.00000 0.00000 0.00053
|
|
26 11D+2 0.00016 0.00000 0.00000 0.00000 0.00064
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
28 2 H 1S -0.00444 0.00072 -0.00473 0.00000 -0.01761
|
|
29 2S -0.00229 0.00027 -0.00170 0.00000 -0.00902
|
|
30 3S -0.00020 0.00005 -0.00029 0.00000 -0.00077
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
32 4PY 0.00022 -0.00007 0.00043 0.00000 0.00087
|
|
33 4PZ -0.00009 0.00002 -0.00012 0.00000 -0.00035
|
|
34 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
36 5PZ -0.00001 0.00000 0.00001 0.00000 -0.00002
|
|
37 3 H 1S 0.00222 0.00072 -0.00473 -0.01525 0.00880
|
|
38 2S 0.00115 0.00027 -0.00170 -0.00781 0.00451
|
|
39 3S 0.00010 0.00005 -0.00029 -0.00066 0.00038
|
|
40 4PX -0.00012 -0.00006 0.00037 0.00060 -0.00048
|
|
41 4PY 0.00001 0.00003 -0.00022 -0.00048 0.00004
|
|
42 4PZ 0.00004 0.00002 -0.00012 -0.00030 0.00018
|
|
43 5PX 0.00001 0.00000 0.00000 0.00000 0.00005
|
|
44 5PY 0.00002 0.00000 0.00000 0.00005 0.00006
|
|
45 5PZ 0.00000 0.00000 0.00001 -0.00002 0.00001
|
|
46 4 H 1S 0.00222 0.00072 -0.00473 0.01525 0.00880
|
|
47 2S 0.00115 0.00027 -0.00170 0.00781 0.00451
|
|
48 3S 0.00010 0.00005 -0.00029 0.00066 0.00038
|
|
49 4PX 0.00012 0.00006 -0.00037 0.00060 0.00048
|
|
50 4PY 0.00001 0.00003 -0.00022 0.00048 0.00004
|
|
51 4PZ 0.00004 0.00002 -0.00012 0.00030 0.00018
|
|
52 5PX -0.00001 0.00000 0.00000 0.00000 -0.00005
|
|
53 5PY 0.00002 0.00000 0.00000 -0.00005 0.00006
|
|
54 5PZ 0.00000 0.00000 0.00001 0.00002 0.00001
|
|
21 22 23 24 25
|
|
21 10D+2 0.00580
|
|
22 10D-2 0.00000 0.00580
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00084 0.00000 0.00012
|
|
25 11D-1 0.00084 0.00000 0.00000 0.00000 0.00012
|
|
26 11D+2 0.00101 0.00000 0.00000 0.00000 0.00015
|
|
27 11D-2 0.00000 0.00101 0.00000 0.00015 0.00000
|
|
28 2 H 1S -0.02768 0.00000 -0.00001 0.00000 -0.00400
|
|
29 2S -0.01418 0.00000 0.00000 0.00000 -0.00204
|
|
30 3S -0.00120 0.00000 0.00000 0.00000 -0.00017
|
|
31 4PX 0.00000 -0.00038 0.00000 -0.00005 0.00000
|
|
32 4PY 0.00137 0.00000 0.00000 0.00000 0.00020
|
|
33 4PZ -0.00055 0.00000 0.00000 0.00000 -0.00008
|
|
34 5PX 0.00000 0.00014 0.00000 0.00002 0.00000
|
|
35 5PY -0.00006 0.00000 0.00000 0.00000 -0.00001
|
|
36 5PZ -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
37 3 H 1S 0.01384 -0.02397 -0.00001 -0.00346 0.00200
|
|
38 2S 0.00709 -0.01228 0.00000 -0.00176 0.00102
|
|
39 3S 0.00060 -0.00104 0.00000 -0.00015 0.00009
|
|
40 4PX -0.00076 0.00094 0.00000 0.00014 -0.00011
|
|
41 4PY 0.00006 -0.00076 0.00000 -0.00011 0.00001
|
|
42 4PZ 0.00028 -0.00048 0.00000 -0.00007 0.00004
|
|
43 5PX 0.00009 -0.00001 0.00000 0.00000 0.00001
|
|
44 5PY 0.00009 0.00009 0.00000 0.00001 0.00001
|
|
45 5PZ 0.00002 -0.00003 0.00000 0.00000 0.00000
|
|
46 4 H 1S 0.01384 0.02397 -0.00001 0.00346 0.00200
|
|
47 2S 0.00709 0.01228 0.00000 0.00176 0.00102
|
|
48 3S 0.00060 0.00104 0.00000 0.00015 0.00009
|
|
49 4PX 0.00076 0.00094 0.00000 0.00014 0.00011
|
|
50 4PY 0.00006 0.00076 0.00000 0.00011 0.00001
|
|
51 4PZ 0.00028 0.00048 0.00000 0.00007 0.00004
|
|
52 5PX -0.00009 -0.00001 0.00000 0.00000 -0.00001
|
|
53 5PY 0.00009 -0.00009 0.00000 -0.00001 0.00001
|
|
54 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00018
|
|
27 11D-2 0.00000 0.00018
|
|
28 2 H 1S -0.00481 0.00000 0.17300
|
|
29 2S -0.00245 0.00000 0.08243 0.04019
|
|
30 3S -0.00021 0.00000 0.00824 0.00388 0.00044
|
|
31 4PX 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
32 4PY 0.00024 0.00000 -0.01029 -0.00469 -0.00051
|
|
33 4PZ -0.00010 0.00000 0.00365 0.00171 0.00018
|
|
34 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
35 5PY -0.00001 0.00000 0.00023 0.00004 -0.00001
|
|
36 5PZ 0.00000 0.00000 0.00011 0.00009 0.00001
|
|
37 3 H 1S 0.00241 -0.00417 -0.02513 -0.01911 -0.00038
|
|
38 2S 0.00123 -0.00213 -0.01911 -0.01201 -0.00058
|
|
39 3S 0.00010 -0.00018 -0.00038 -0.00058 0.00006
|
|
40 4PX -0.00013 0.00016 0.00039 0.00069 -0.00004
|
|
41 4PY 0.00001 -0.00013 0.00158 0.00053 0.00010
|
|
42 4PZ 0.00005 -0.00008 -0.00031 -0.00031 0.00001
|
|
43 5PX 0.00002 0.00000 -0.00043 -0.00023 -0.00002
|
|
44 5PY 0.00002 0.00002 -0.00043 -0.00021 -0.00002
|
|
45 5PZ 0.00000 0.00000 -0.00014 -0.00006 -0.00001
|
|
46 4 H 1S 0.00241 0.00417 -0.02513 -0.01911 -0.00038
|
|
47 2S 0.00123 0.00213 -0.01911 -0.01201 -0.00058
|
|
48 3S 0.00010 0.00018 -0.00038 -0.00058 0.00006
|
|
49 4PX 0.00013 0.00016 -0.00039 -0.00069 0.00004
|
|
50 4PY 0.00001 0.00013 0.00158 0.00053 0.00010
|
|
51 4PZ 0.00005 0.00008 -0.00031 -0.00031 0.00001
|
|
52 5PX -0.00002 0.00000 0.00043 0.00023 0.00002
|
|
53 5PY 0.00002 -0.00002 -0.00043 -0.00021 -0.00002
|
|
54 5PZ 0.00000 0.00000 -0.00014 -0.00006 -0.00001
|
|
31 32 33 34 35
|
|
31 4PX 0.00002
|
|
32 4PY 0.00000 0.00067
|
|
33 4PZ 0.00000 -0.00022 0.00008
|
|
34 5PX -0.00001 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 -0.00001 0.00001 0.00000 0.00003
|
|
36 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
37 3 H 1S 0.00156 -0.00045 -0.00031 -0.00058 -0.00016
|
|
38 2S 0.00080 0.00033 -0.00031 -0.00029 -0.00009
|
|
39 3S 0.00007 -0.00009 0.00001 -0.00002 -0.00001
|
|
40 4PX -0.00006 0.00011 -0.00001 0.00002 0.00001
|
|
41 4PY 0.00005 -0.00016 0.00004 -0.00002 0.00000
|
|
42 4PZ 0.00003 -0.00003 0.00000 -0.00001 0.00000
|
|
43 5PX 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
44 5PY -0.00001 0.00002 -0.00001 0.00000 -0.00001
|
|
45 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
46 4 H 1S -0.00156 -0.00045 -0.00031 0.00058 -0.00016
|
|
47 2S -0.00080 0.00033 -0.00031 0.00029 -0.00009
|
|
48 3S -0.00007 -0.00009 0.00001 0.00002 -0.00001
|
|
49 4PX -0.00006 -0.00011 0.00001 0.00002 -0.00001
|
|
50 4PY -0.00005 -0.00016 0.00004 0.00002 0.00000
|
|
51 4PZ -0.00003 -0.00003 0.00000 0.00001 0.00000
|
|
52 5PX 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
53 5PY 0.00001 0.00002 -0.00001 0.00000 -0.00001
|
|
54 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PZ 0.00000
|
|
37 3 H 1S -0.00014 0.17300
|
|
38 2S -0.00006 0.08243 0.04019
|
|
39 3S -0.00001 0.00824 0.00388 0.00044
|
|
40 4PX 0.00001 -0.00891 -0.00406 -0.00044 0.00051
|
|
41 4PY 0.00000 0.00514 0.00235 0.00026 -0.00028
|
|
42 4PZ 0.00000 0.00365 0.00171 0.00018 -0.00019
|
|
43 5PX 0.00000 0.00020 0.00004 -0.00001 -0.00001
|
|
44 5PY 0.00000 -0.00011 -0.00002 0.00000 0.00000
|
|
45 5PZ 0.00000 0.00011 0.00009 0.00001 0.00000
|
|
46 4 H 1S -0.00014 -0.02513 -0.01911 -0.00038 -0.00117
|
|
47 2S -0.00006 -0.01911 -0.01201 -0.00058 -0.00011
|
|
48 3S -0.00001 -0.00038 -0.00058 0.00006 -0.00011
|
|
49 4PX -0.00001 0.00117 0.00011 0.00011 -0.00020
|
|
50 4PY 0.00000 -0.00113 -0.00086 -0.00001 -0.00003
|
|
51 4PZ 0.00000 -0.00031 -0.00031 0.00001 -0.00004
|
|
52 5PX 0.00000 -0.00015 -0.00007 0.00000 0.00001
|
|
53 5PY 0.00000 0.00059 0.00030 0.00003 -0.00003
|
|
54 5PZ 0.00000 -0.00014 -0.00006 -0.00001 0.00001
|
|
41 42 43 44 45
|
|
41 4PY 0.00019
|
|
42 4PZ 0.00011 0.00008
|
|
43 5PX 0.00000 0.00000 0.00003
|
|
44 5PY -0.00001 0.00000 -0.00001 0.00001
|
|
45 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
46 4 H 1S -0.00113 -0.00031 0.00015 0.00059 -0.00014
|
|
47 2S -0.00086 -0.00031 0.00007 0.00030 -0.00006
|
|
48 3S -0.00001 0.00001 0.00000 0.00003 -0.00001
|
|
49 4PX 0.00003 0.00004 0.00001 0.00003 -0.00001
|
|
50 4PY -0.00001 -0.00001 0.00000 0.00001 -0.00001
|
|
51 4PZ -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
52 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
53 5PY 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
54 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 4 H 1S 0.17300
|
|
47 2S 0.08243 0.04019
|
|
48 3S 0.00824 0.00388 0.00044
|
|
49 4PX 0.00891 0.00406 0.00044 0.00051
|
|
50 4PY 0.00514 0.00235 0.00026 0.00028 0.00019
|
|
51 4PZ 0.00365 0.00171 0.00018 0.00019 0.00011
|
|
52 5PX -0.00020 -0.00004 0.00001 -0.00001 0.00000
|
|
53 5PY -0.00011 -0.00002 0.00000 0.00000 -0.00001
|
|
54 5PZ 0.00011 0.00009 0.00001 0.00000 0.00000
|
|
51 52 53 54
|
|
51 4PZ 0.00008
|
|
52 5PX 0.00000 0.00003
|
|
53 5PY 0.00000 0.00001 0.00001
|
|
54 5PZ 0.00000 0.00001 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.14993
|
|
2 2S -0.15106 2.24293
|
|
3 3S -0.00089 -0.02246 0.36246
|
|
4 4S 0.00167 -0.05109 0.25329 0.35112
|
|
5 5S -0.00026 0.00882 -0.02092 -0.02660 0.00560
|
|
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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 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 0.00000 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
|
|
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 0.00000 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 0.00000
|
|
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 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00006 -0.00263 0.03752 0.01998 -0.00442
|
|
29 2S 0.00010 -0.00300 0.01590 -0.01464 -0.00281
|
|
30 3S 0.00005 -0.00167 0.00433 0.00588 -0.00131
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00001 -0.00036 0.00331 0.00109 -0.00007
|
|
33 4PZ 0.00000 -0.00005 0.00045 0.00030 -0.00001
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00001 -0.00046 -0.00210 -0.00405 0.00005
|
|
36 5PZ 0.00000 -0.00005 -0.00020 -0.00031 0.00000
|
|
37 3 H 1S 0.00006 -0.00263 0.03752 0.01998 -0.00442
|
|
38 2S 0.00010 -0.00300 0.01590 -0.01464 -0.00281
|
|
39 3S 0.00005 -0.00167 0.00433 0.00588 -0.00131
|
|
40 4PX 0.00000 -0.00027 0.00248 0.00081 -0.00005
|
|
41 4PY 0.00000 -0.00009 0.00083 0.00027 -0.00002
|
|
42 4PZ 0.00000 -0.00005 0.00045 0.00030 -0.00001
|
|
43 5PX 0.00001 -0.00034 -0.00158 -0.00304 0.00004
|
|
44 5PY 0.00000 -0.00011 -0.00053 -0.00101 0.00001
|
|
45 5PZ 0.00000 -0.00005 -0.00020 -0.00031 0.00000
|
|
46 4 H 1S 0.00006 -0.00263 0.03752 0.01998 -0.00442
|
|
47 2S 0.00010 -0.00300 0.01590 -0.01464 -0.00281
|
|
48 3S 0.00005 -0.00167 0.00433 0.00588 -0.00131
|
|
49 4PX 0.00000 -0.00027 0.00248 0.00081 -0.00005
|
|
50 4PY 0.00000 -0.00009 0.00083 0.00027 -0.00002
|
|
51 4PZ 0.00000 -0.00005 0.00045 0.00030 -0.00001
|
|
52 5PX 0.00001 -0.00034 -0.00158 -0.00304 0.00004
|
|
53 5PY 0.00000 -0.00011 -0.00053 -0.00101 0.00001
|
|
54 5PZ 0.00000 -0.00005 -0.00020 -0.00031 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 2.02856
|
|
7 6PY 0.00000 2.02856
|
|
8 6PZ 0.00000 0.00000 2.01950
|
|
9 7PX -0.01977 0.00000 0.00000 0.22814
|
|
10 7PY 0.00000 -0.01977 0.00000 0.00000 0.22814
|
|
11 7PZ 0.00000 0.00000 -0.01734 0.00000 0.00000
|
|
12 8PX -0.00406 0.00000 0.00000 0.07967 0.00000
|
|
13 8PY 0.00000 -0.00406 0.00000 0.00000 0.07967
|
|
14 8PZ 0.00000 0.00000 -0.00703 0.00000 0.00000
|
|
15 9PX 0.00013 0.00000 0.00000 -0.00168 0.00000
|
|
16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00168
|
|
17 9PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
18 10D 0 0.00000 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 0.00000 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 0.00000
|
|
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 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.00400 -0.00037 0.00000 0.09240
|
|
29 2S 0.00000 -0.00348 -0.00068 0.00000 0.04580
|
|
30 3S 0.00000 -0.00009 0.00000 0.00000 0.00097
|
|
31 4PX -0.00001 0.00000 0.00000 0.00049 0.00000
|
|
32 4PY 0.00000 -0.00023 -0.00003 0.00000 0.00364
|
|
33 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00070
|
|
34 5PX -0.00003 0.00000 0.00000 -0.00050 0.00000
|
|
35 5PY 0.00000 -0.00033 -0.00030 0.00000 -0.00009
|
|
36 5PZ 0.00000 -0.00007 0.00009 0.00000 0.00005
|
|
37 3 H 1S -0.00300 -0.00100 -0.00037 0.06930 0.02310
|
|
38 2S -0.00261 -0.00087 -0.00068 0.03435 0.01145
|
|
39 3S -0.00007 -0.00002 0.00000 0.00073 0.00024
|
|
40 4PX -0.00011 -0.00007 -0.00002 0.00155 0.00129
|
|
41 4PY -0.00007 0.00000 -0.00001 0.00129 -0.00002
|
|
42 4PZ -0.00003 -0.00001 0.00000 0.00053 0.00018
|
|
43 5PX -0.00011 -0.00015 -0.00023 0.00000 -0.00019
|
|
44 5PY -0.00015 0.00004 -0.00008 -0.00019 -0.00020
|
|
45 5PZ -0.00005 -0.00002 0.00009 0.00003 0.00001
|
|
46 4 H 1S -0.00300 -0.00100 -0.00037 0.06930 0.02310
|
|
47 2S -0.00261 -0.00087 -0.00068 0.03435 0.01145
|
|
48 3S -0.00007 -0.00002 0.00000 0.00073 0.00024
|
|
49 4PX -0.00011 -0.00007 -0.00002 0.00155 0.00129
|
|
50 4PY -0.00007 0.00000 -0.00001 0.00129 -0.00002
|
|
51 4PZ -0.00003 -0.00001 0.00000 0.00053 0.00018
|
|
52 5PX -0.00011 -0.00015 -0.00023 0.00000 -0.00019
|
|
53 5PY -0.00015 0.00004 -0.00008 -0.00019 -0.00020
|
|
54 5PZ -0.00005 -0.00002 0.00009 0.00003 0.00001
|
|
11 12 13 14 15
|
|
11 7PZ 0.23656
|
|
12 8PX 0.00000 0.06907
|
|
13 8PY 0.00000 0.00000 0.06907
|
|
14 8PZ 0.13518 0.00000 0.00000 0.19459
|
|
15 9PX 0.00000 -0.00285 0.00000 0.00000 0.00030
|
|
16 9PY 0.00000 0.00000 -0.00285 0.00000 0.00000
|
|
17 9PZ 0.00211 0.00000 0.00000 0.00613 0.00000
|
|
18 10D 0 0.00000 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 0.00000 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 0.00000
|
|
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 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00882 0.00000 0.05872 0.00739 0.00000
|
|
29 2S 0.00826 0.00000 0.04171 0.01168 0.00000
|
|
30 3S -0.00001 0.00000 0.00160 -0.00011 0.00000
|
|
31 4PX 0.00000 0.00030 0.00000 0.00000 -0.00001
|
|
32 4PY 0.00061 0.00000 0.00013 0.00015 0.00000
|
|
33 4PZ 0.00035 0.00000 0.00016 0.00053 0.00000
|
|
34 5PX 0.00000 -0.00042 0.00000 0.00000 0.00002
|
|
35 5PY 0.00139 0.00000 0.00004 0.00115 0.00000
|
|
36 5PZ -0.00056 0.00000 0.00002 -0.00090 0.00000
|
|
37 3 H 1S 0.00882 0.04404 0.01468 0.00739 -0.00120
|
|
38 2S 0.00826 0.03128 0.01043 0.01168 -0.00133
|
|
39 3S -0.00001 0.00120 0.00040 -0.00011 -0.00012
|
|
40 4PX 0.00046 -0.00012 0.00029 0.00011 0.00001
|
|
41 4PY 0.00015 0.00029 -0.00003 0.00004 0.00000
|
|
42 4PZ 0.00035 0.00012 0.00004 0.00053 0.00000
|
|
43 5PX 0.00104 0.00001 -0.00009 0.00086 0.00000
|
|
44 5PY 0.00035 -0.00009 -0.00022 0.00029 0.00000
|
|
45 5PZ -0.00056 0.00002 0.00001 -0.00090 0.00000
|
|
46 4 H 1S 0.00882 0.04404 0.01468 0.00739 -0.00120
|
|
47 2S 0.00826 0.03128 0.01043 0.01168 -0.00133
|
|
48 3S -0.00001 0.00120 0.00040 -0.00011 -0.00012
|
|
49 4PX 0.00046 -0.00012 0.00029 0.00011 0.00001
|
|
50 4PY 0.00015 0.00029 -0.00003 0.00004 0.00000
|
|
51 4PZ 0.00035 0.00012 0.00004 0.00053 0.00000
|
|
52 5PX 0.00104 0.00001 -0.00009 0.00086 0.00000
|
|
53 5PY 0.00035 -0.00009 -0.00022 0.00029 0.00000
|
|
54 5PZ -0.00056 0.00002 0.00001 -0.00090 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00030
|
|
17 9PZ 0.00000 0.00055
|
|
18 10D 0 0.00000 0.00000 0.00706
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00469
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00469
|
|
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 0.00171 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00058
|
|
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 2 H 1S -0.00160 0.00003 0.00267 0.00000 0.00830
|
|
29 2S -0.00178 0.00029 0.00100 0.00000 0.00197
|
|
30 3S -0.00016 -0.00003 0.00000 0.00000 0.00001
|
|
31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
32 4PY 0.00002 0.00000 0.00002 0.00000 0.00033
|
|
33 4PZ 0.00000 0.00002 -0.00009 0.00000 -0.00016
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
35 5PY 0.00000 0.00001 -0.00015 0.00000 0.00000
|
|
36 5PZ 0.00000 -0.00003 0.00005 0.00000 -0.00002
|
|
37 3 H 1S -0.00040 0.00003 0.00267 0.00622 0.00207
|
|
38 2S -0.00044 0.00029 0.00100 0.00147 0.00049
|
|
39 3S -0.00004 -0.00003 0.00000 0.00001 0.00000
|
|
40 4PX 0.00000 0.00000 0.00002 0.00014 0.00012
|
|
41 4PY 0.00000 0.00000 0.00001 0.00012 0.00000
|
|
42 4PZ 0.00000 0.00002 -0.00009 -0.00012 -0.00004
|
|
43 5PX 0.00000 0.00001 -0.00011 0.00000 -0.00001
|
|
44 5PY 0.00001 0.00000 -0.00004 -0.00001 -0.00001
|
|
45 5PZ 0.00000 -0.00003 0.00005 -0.00001 0.00000
|
|
46 4 H 1S -0.00040 0.00003 0.00267 0.00622 0.00207
|
|
47 2S -0.00044 0.00029 0.00100 0.00147 0.00049
|
|
48 3S -0.00004 -0.00003 0.00000 0.00001 0.00000
|
|
49 4PX 0.00000 0.00000 0.00002 0.00014 0.00012
|
|
50 4PY 0.00000 0.00000 0.00001 0.00012 0.00000
|
|
51 4PZ 0.00000 0.00002 -0.00009 -0.00012 -0.00004
|
|
52 5PX 0.00000 0.00001 -0.00011 0.00000 -0.00001
|
|
53 5PY 0.00001 0.00000 -0.00004 -0.00001 -0.00001
|
|
54 5PZ 0.00000 -0.00003 0.00005 -0.00001 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.01160
|
|
22 10D-2 0.00000 0.01160
|
|
23 11D 0 0.00000 0.00000 0.00164
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00025
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
26 11D+2 0.00111 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00111 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.02020 0.00000 0.00044 0.00000 0.00144
|
|
29 2S 0.00479 0.00000 0.00063 0.00000 0.00073
|
|
30 3S 0.00003 0.00000 -0.00001 0.00000 0.00001
|
|
31 4PX 0.00000 -0.00024 0.00000 0.00001 0.00000
|
|
32 4PY 0.00037 0.00000 -0.00001 0.00000 0.00000
|
|
33 4PZ 0.00016 0.00000 -0.00004 0.00000 -0.00003
|
|
34 5PX 0.00000 0.00011 0.00000 -0.00001 0.00000
|
|
35 5PY 0.00001 0.00000 -0.00017 0.00000 0.00000
|
|
36 5PZ 0.00001 0.00000 0.00004 0.00000 0.00000
|
|
37 3 H 1S 0.00505 0.01515 0.00044 0.00108 0.00036
|
|
38 2S 0.00120 0.00359 0.00063 0.00054 0.00018
|
|
39 3S 0.00001 0.00002 -0.00001 0.00001 0.00000
|
|
40 4PX -0.00012 0.00034 -0.00001 0.00000 0.00001
|
|
41 4PY 0.00003 -0.00012 0.00000 0.00001 0.00000
|
|
42 4PZ 0.00004 0.00012 -0.00004 -0.00002 -0.00001
|
|
43 5PX 0.00004 0.00000 -0.00012 0.00000 0.00000
|
|
44 5PY 0.00005 0.00004 -0.00004 0.00000 0.00000
|
|
45 5PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
46 4 H 1S 0.00505 0.01515 0.00044 0.00108 0.00036
|
|
47 2S 0.00120 0.00359 0.00063 0.00054 0.00018
|
|
48 3S 0.00001 0.00002 -0.00001 0.00001 0.00000
|
|
49 4PX -0.00012 0.00034 -0.00001 0.00000 0.00001
|
|
50 4PY 0.00003 -0.00012 0.00000 0.00001 0.00000
|
|
51 4PZ 0.00004 0.00012 -0.00004 -0.00002 -0.00001
|
|
52 5PX 0.00004 0.00000 -0.00012 0.00000 0.00000
|
|
53 5PY 0.00005 0.00004 -0.00004 0.00000 0.00000
|
|
54 5PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00035
|
|
27 11D-2 0.00000 0.00035
|
|
28 2 H 1S 0.00268 0.00000 0.35319
|
|
29 2S 0.00136 0.00000 0.12012 0.09583
|
|
30 3S 0.00002 0.00000 0.00488 0.00504 0.00091
|
|
31 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
32 4PY -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
34 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
35 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3 H 1S 0.00067 0.00201 -0.00025 -0.00235 -0.00020
|
|
38 2S 0.00034 0.00102 -0.00235 -0.00233 -0.00076
|
|
39 3S 0.00001 0.00002 -0.00020 -0.00076 0.00010
|
|
40 4PX -0.00004 -0.00001 0.00000 -0.00004 0.00000
|
|
41 4PY 0.00000 -0.00004 0.00002 0.00008 0.00001
|
|
42 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
43 5PX 0.00001 0.00000 0.00020 0.00046 0.00000
|
|
44 5PY 0.00001 0.00001 -0.00002 0.00022 -0.00002
|
|
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 4 H 1S 0.00067 0.00201 -0.00025 -0.00235 -0.00020
|
|
47 2S 0.00034 0.00102 -0.00235 -0.00233 -0.00076
|
|
48 3S 0.00001 0.00002 -0.00020 -0.00076 0.00010
|
|
49 4PX -0.00004 -0.00001 0.00000 -0.00004 0.00000
|
|
50 4PY 0.00000 -0.00004 0.00002 0.00008 0.00001
|
|
51 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
52 5PX 0.00001 0.00000 0.00020 0.00046 0.00000
|
|
53 5PY 0.00001 0.00001 -0.00002 0.00022 -0.00002
|
|
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4PX 0.00005
|
|
32 4PY 0.00000 0.00134
|
|
33 4PZ 0.00000 0.00000 0.00024
|
|
34 5PX -0.00001 0.00000 0.00000 0.00001
|
|
35 5PY 0.00000 0.00001 0.00000 0.00000 0.00036
|
|
36 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
37 3 H 1S 0.00001 0.00001 0.00000 -0.00011 0.00029
|
|
38 2S 0.00006 -0.00002 0.00000 -0.00012 0.00080
|
|
39 3S 0.00000 0.00001 0.00000 -0.00001 -0.00001
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00000 0.00001 0.00000 0.00000 0.00008
|
|
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 4 H 1S 0.00001 0.00001 0.00000 -0.00011 0.00029
|
|
47 2S 0.00006 -0.00002 0.00000 -0.00012 0.00080
|
|
48 3S 0.00000 0.00001 0.00000 -0.00001 -0.00001
|
|
49 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PX 0.00000 0.00001 0.00000 0.00000 0.00008
|
|
53 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PZ 0.00002
|
|
37 3 H 1S 0.00000 0.35319
|
|
38 2S 0.00000 0.12012 0.09583
|
|
39 3S 0.00000 0.00488 0.00504 0.00091
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 4 H 1S 0.00000 -0.00025 -0.00235 -0.00020 0.00002
|
|
47 2S 0.00000 -0.00235 -0.00233 -0.00076 0.00004
|
|
48 3S 0.00000 -0.00020 -0.00076 0.00010 0.00001
|
|
49 4PX 0.00000 0.00002 0.00004 0.00001 0.00000
|
|
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PX 0.00000 0.00018 0.00068 -0.00002 0.00000
|
|
53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00037
|
|
42 4PZ 0.00000 0.00024
|
|
43 5PX 0.00000 0.00000 0.00027
|
|
44 5PY 0.00000 0.00000 0.00000 0.00010
|
|
45 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00002
|
|
46 4 H 1S 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
47 2S 0.00000 0.00000 0.00068 0.00000 0.00000
|
|
48 3S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
49 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
53 5PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 4 H 1S 0.35319
|
|
47 2S 0.12012 0.09583
|
|
48 3S 0.00488 0.00504 0.00091
|
|
49 4PX 0.00000 0.00000 0.00000 0.00102
|
|
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00037
|
|
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 4PZ 0.00024
|
|
52 5PX 0.00000 0.00027
|
|
53 5PY 0.00000 0.00000 0.00010
|
|
54 5PZ -0.00001 0.00000 0.00000 0.00002
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 2.00007 1.00004 1.00004 0.00000
|
|
2 2S 2.00247 1.00155 1.00092 0.00063
|
|
3 3S 0.74909 0.40609 0.34300 0.06309
|
|
4 4S 0.55313 0.33938 0.21374 0.12564
|
|
5 5S -0.05906 -0.03109 -0.02797 -0.00312
|
|
6 6PX 1.99244 0.99622 0.99622 0.00000
|
|
7 6PY 1.99244 0.99622 0.99622 0.00000
|
|
8 6PZ 1.99122 0.99684 0.99437 0.00247
|
|
9 7PX 0.50153 0.25076 0.25076 0.00000
|
|
10 7PY 0.50153 0.25076 0.25076 0.00000
|
|
11 7PZ 0.41310 0.39086 0.02224 0.36862
|
|
12 8PX 0.29522 0.14761 0.14761 0.00000
|
|
13 8PY 0.29522 0.14761 0.14761 0.00000
|
|
14 8PZ 0.38850 0.38012 0.00838 0.37175
|
|
15 9PX -0.00937 -0.00469 -0.00469 0.00000
|
|
16 9PY -0.00937 -0.00469 -0.00469 0.00000
|
|
17 9PZ 0.00959 0.00995 -0.00036 0.01031
|
|
18 10D 0 0.01932 0.01592 0.00340 0.01252
|
|
19 10D+1 0.02097 0.01048 0.01048 0.00000
|
|
20 10D-1 0.02097 0.01048 0.01048 0.00000
|
|
21 10D+2 0.05087 0.02544 0.02544 0.00000
|
|
22 10D-2 0.05087 0.02544 0.02544 0.00000
|
|
23 11D 0 0.00603 0.00602 0.00001 0.00602
|
|
24 11D+1 0.00405 0.00202 0.00202 0.00000
|
|
25 11D-1 0.00405 0.00202 0.00202 0.00000
|
|
26 11D+2 0.00750 0.00375 0.00375 0.00000
|
|
27 11D-2 0.00750 0.00375 0.00375 0.00000
|
|
28 2 H 1S 0.72062 0.36584 0.35478 0.01107
|
|
29 2S 0.31935 0.16174 0.15761 0.00413
|
|
30 3S 0.01860 0.00950 0.00910 0.00039
|
|
31 4PX 0.00074 0.00037 0.00037 0.00000
|
|
32 4PY 0.01027 0.00515 0.00512 0.00003
|
|
33 4PZ 0.00248 0.00186 0.00062 0.00124
|
|
34 5PX -0.00129 -0.00065 -0.00065 0.00000
|
|
35 5PY -0.00219 -0.00161 -0.00058 -0.00103
|
|
36 5PZ -0.00187 -0.00184 -0.00003 -0.00181
|
|
37 3 H 1S 0.72062 0.36584 0.35478 0.01107
|
|
38 2S 0.31935 0.16174 0.15761 0.00413
|
|
39 3S 0.01860 0.00950 0.00910 0.00039
|
|
40 4PX 0.00789 0.00396 0.00393 0.00002
|
|
41 4PY 0.00312 0.00156 0.00156 0.00001
|
|
42 4PZ 0.00248 0.00186 0.00062 0.00124
|
|
43 5PX -0.00196 -0.00137 -0.00060 -0.00077
|
|
44 5PY -0.00152 -0.00089 -0.00063 -0.00026
|
|
45 5PZ -0.00187 -0.00184 -0.00003 -0.00181
|
|
46 4 H 1S 0.72062 0.36584 0.35478 0.01107
|
|
47 2S 0.31935 0.16174 0.15761 0.00413
|
|
48 3S 0.01860 0.00950 0.00910 0.00039
|
|
49 4PX 0.00789 0.00396 0.00393 0.00002
|
|
50 4PY 0.00312 0.00156 0.00156 0.00001
|
|
51 4PZ 0.00248 0.00186 0.00062 0.00124
|
|
52 5PX -0.00196 -0.00137 -0.00060 -0.00077
|
|
53 5PY -0.00152 -0.00089 -0.00063 -0.00026
|
|
54 5PZ -0.00187 -0.00184 -0.00003 -0.00181
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 Si 12.692754 0.369036 0.369036 0.369036
|
|
2 H 0.369036 0.711997 -0.007160 -0.007160
|
|
3 H 0.369036 -0.007160 0.711997 -0.007160
|
|
4 H 0.369036 -0.007160 -0.007160 0.711997
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 Si 1.069533 -0.037207 -0.037207 -0.037207
|
|
2 H -0.037207 0.036353 0.007442 0.007442
|
|
3 H -0.037207 0.007442 0.036353 0.007442
|
|
4 H -0.037207 0.007442 0.007442 0.036353
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.200139 0.957911
|
|
2 H -0.066713 0.014030
|
|
3 H -0.066713 0.014030
|
|
4 H -0.066713 0.014030
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Si 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 59.6283
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.0175 Tot= 0.0175
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.2129 YY= -16.2129 ZZ= -16.5372
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.1081 YY= 0.1081 ZZ= -0.2162
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= -0.9831 ZZZ= -2.1500 XYY= 0.0000
|
|
XXY= 0.9831 XXZ= 0.4168 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.4168 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -43.5905 YYYY= -43.5905 ZZZZ= -33.8645 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2264 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -14.5302 XXZZ= -12.8225 YYZZ= -12.8225
|
|
XXYZ= 0.2264 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.561722606086D+01 E-N=-7.240084389129D+02 KE= 2.905707081006D+02
|
|
Symmetry A' KE= 2.645330852825D+02
|
|
Symmetry A" KE= 2.603762281808D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -68.796050 92.241191
|
|
2 (A1)--O -6.144562 13.243166
|
|
3 (E)--O -4.256774 12.194974
|
|
4 (E)--O -4.247443 12.194974
|
|
5 (A1)--O -4.247443 12.196153
|
|
6 (A1)--O -0.731160 1.057252
|
|
7 (E)--O -0.495063 0.823838
|
|
8 (E)--O -0.495063 0.823838
|
|
9 (A1)--O -0.334680 1.019938
|
|
10 (A1)--V 0.038970 0.104204
|
|
11 (E)--V 0.060288 0.082713
|
|
12 (E)--V 0.060288 0.082713
|
|
13 (A1)--V 0.071034 0.120157
|
|
14 (E)--V 0.089695 0.142624
|
|
15 (E)--V 0.089695 0.142624
|
|
16 (A1)--V 0.148164 0.272774
|
|
17 (A1)--V 0.182284 0.607725
|
|
18 (E)--V 0.183062 0.484634
|
|
19 (E)--V 0.183062 0.484634
|
|
20 (E)--V 0.199394 0.294753
|
|
21 (E)--V 0.199394 0.294753
|
|
22 (A1)--V 0.321827 0.641600
|
|
23 (E)--V 0.360509 0.551349
|
|
24 (E)--V 0.360509 0.551349
|
|
25 (E)--V 0.381122 0.643906
|
|
26 (E)--V 0.381122 0.643906
|
|
27 (A1)--V 0.390647 0.712941
|
|
28 (A2)--V 0.439418 0.505377
|
|
29 (E)--V 0.454128 0.533447
|
|
30 (E)--V 0.454128 0.533447
|
|
31 (A1)--V 0.491131 0.640100
|
|
32 (E)--V 0.530474 0.667352
|
|
33 (E)--V 0.530474 0.667352
|
|
34 (A1)--V 0.615634 1.547216
|
|
35 (E)--V 0.649236 1.409657
|
|
36 (E)--V 0.649236 1.409657
|
|
37 (A1)--V 0.714611 1.694936
|
|
38 (E)--V 0.771697 1.108829
|
|
39 (E)--V 0.771697 1.108829
|
|
40 (A1)--V 0.876487 1.744323
|
|
41 (E)--V 0.974872 2.094022
|
|
42 (E)--V 0.974872 2.094022
|
|
43 (A1)--V 1.101026 1.770276
|
|
44 (E)--V 1.330527 2.102860
|
|
45 (E)--V 1.330527 2.102860
|
|
46 (A2)--V 1.784901 2.125995
|
|
47 (E)--V 1.871328 2.221157
|
|
48 (E)--V 1.871328 2.221157
|
|
49 (A1)--V 1.957206 2.322395
|
|
50 (E)--V 2.079488 2.431912
|
|
51 (E)--V 2.079488 2.431912
|
|
52 (A1)--V 2.118786 2.911097
|
|
53 (E)--V 2.291097 3.229818
|
|
54 (E)--V 2.291097 3.229818
|
|
Total kinetic energy from orbitals= 2.915906465250D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Si(29) 0.52891 -470.06086 -167.72940 -156.79542
|
|
2 H(1) 0.00656 29.30287 10.45599 9.77439
|
|
3 H(1) 0.00656 29.30287 10.45599 9.77439
|
|
4 H(1) 0.00656 29.30287 10.45599 9.77439
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.671839 -0.671839 1.343679
|
|
2 Atom -0.016289 0.009805 0.006483
|
|
3 Atom 0.003282 -0.009765 0.006483
|
|
4 Atom 0.003282 -0.009765 0.006483
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 -0.011094
|
|
3 Atom -0.011299 -0.009607 0.005547
|
|
4 Atom 0.011299 0.009607 0.005547
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.6718 71.271 25.431 23.774 0.9147 -0.4041 0.0000
|
|
1 Si(29) Bbb -0.6718 71.271 25.431 23.774 0.4041 0.9147 0.0000
|
|
Bcc 1.3437 -142.543 -50.863 -47.547 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.0163 -8.691 -3.101 -2.899 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.0000 0.6527 0.7577
|
|
Bcc 0.0194 10.330 3.686 3.446 0.0000 0.7577 -0.6527
|
|
|
|
Baa -0.0163 -8.691 -3.101 -2.899 0.5000 0.8660 0.0000
|
|
3 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.5652 -0.3263 0.7577
|
|
Bcc 0.0194 10.330 3.686 3.446 0.6561 -0.3788 -0.6527
|
|
|
|
Baa -0.0163 -8.691 -3.101 -2.899 -0.5000 0.8660 0.0000
|
|
4 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 -0.5652 -0.3263 0.7577
|
|
Bcc 0.0194 10.330 3.686 3.446 0.6561 0.3788 0.6527
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 17:20:37 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H3Si1(2)\LOOS\05-Ap
|
|
r-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gf
|
|
print\\G2\\0,2\Si\X,1,1.\H,1,1.48480778,2,107.89090342\H,1,1.48480778,
|
|
2,107.89090342,3,120.,0\H,1,1.48480778,2,107.89090342,3,-120.,0\\Versi
|
|
on=ES64L-G09RevD.01\State=2-A1\HF=-290.6244047\MP2=-290.7328949\MP3=-2
|
|
90.754618\PUHF=-290.6244047\PMP2-0=-290.7328949\MP4SDQ=-290.7591534\CC
|
|
SD=-290.7603261\CCSD(T)=-290.763186\RMSD=4.049e-09\PG=C03V [C3(Si1),3S
|
|
GV(H1)]\\@
|
|
|
|
|
|
THERE'S A SUCKER BORN EVERY MINUTE
|
|
|
|
-- PHINEAS TAYLOR (P.T.) BARNUM
|
|
Job cpu time: 0 days 0 hours 0 minutes 24.5 seconds.
|
|
File lengths (MBytes): RWF= 108 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 17:20:37 2019.
|