2247 lines
138 KiB
Plaintext
2247 lines
138 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=S.inp
|
||
|
Output=S.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10261.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10262.
|
||
|
|
||
|
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
|
||
|
3-Apr-2019
|
||
|
******************************************
|
||
|
-----------------------------------------
|
||
|
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
|
||
|
-----------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||
|
4//1;
|
||
|
5/5=2,38=5/2;
|
||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||
|
9/5=7,14=2/13;
|
||
|
6/7=3/1;
|
||
|
99/5=1,9=1/99;
|
||
|
Leave Link 1 at Wed Apr 3 23:44:04 2019, MaxMem= 0 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 3
|
||
|
S
|
||
|
|
||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||
|
NMic= 0 NMicF= 0.
|
||
|
Isotopes and Nuclear Properties:
|
||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||
|
in nuclear magnetons)
|
||
|
|
||
|
Atom 1
|
||
|
IAtWgt= 32
|
||
|
AtmWgt= 31.9720718
|
||
|
NucSpn= 0
|
||
|
AtZEff= 0.0000000
|
||
|
NQMom= 0.0000000
|
||
|
NMagM= 0.0000000
|
||
|
AtZNuc= 16.0000000
|
||
|
Leave Link 101 at Wed Apr 3 23:44:05 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||
|
Input orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 16 0 0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------------
|
||
|
Stoichiometry S(3)
|
||
|
Framework group OH[O(S)]
|
||
|
Deg. of freedom 0
|
||
|
Full point group OH NOp 48
|
||
|
Largest Abelian subgroup D2H NOp 8
|
||
|
Largest concise Abelian subgroup C1 NOp 1
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 16 0 0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------------
|
||
|
Leave Link 202 at Wed Apr 3 23:44:05 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: Aug-CC-pVTZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 13 primitive shells out of 64 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.3741000000D+06 0.5425113228D-04
|
||
|
0.5605000000D+05 0.4211790315D-03
|
||
|
0.1276000000D+05 0.2208660086D-02
|
||
|
0.3615000000D+04 0.9199598750D-02
|
||
|
0.1183000000D+04 0.3213735190D-01
|
||
|
0.4288000000D+03 0.9474510879D-01
|
||
|
0.1678000000D+03 0.2238325198D+00
|
||
|
0.6947000000D+02 0.3748153925D+00
|
||
|
0.2984000000D+02 0.3296923919D+00
|
||
|
0.1272000000D+02 0.8466651172D-01
|
||
|
0.5244000000D+01 -0.1203631365D-02
|
||
|
Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.3615000000D+04 -0.6417861173D-05
|
||
|
0.1183000000D+04 -0.1906784738D-03
|
||
|
0.4288000000D+03 -0.1488973130D-02
|
||
|
0.1678000000D+03 -0.1015373592D-01
|
||
|
0.6947000000D+02 -0.4321086128D-01
|
||
|
0.2984000000D+02 -0.1051992395D+00
|
||
|
0.1272000000D+02 0.3204684289D-01
|
||
|
0.5244000000D+01 0.5225213045D+00
|
||
|
0.2219000000D+01 0.5465588535D+00
|
||
|
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1183000000D+04 0.4301058736D-05
|
||
|
0.1678000000D+03 0.2119665796D-03
|
||
|
0.6947000000D+02 0.8527390273D-03
|
||
|
0.2984000000D+02 0.4419341710D-02
|
||
|
0.1272000000D+02 -0.1086181378D-02
|
||
|
0.5244000000D+01 -0.7362011711D-01
|
||
|
0.2219000000D+01 -0.3499851706D+00
|
||
|
0.3490000000D+00 0.1160022394D+01
|
||
|
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.7767000000D+00 0.1000000000D+01
|
||
|
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1322000000D+00 0.1000000000D+01
|
||
|
Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.4970000000D-01 0.1000000000D+01
|
||
|
Atom S1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.5744000000D+03 0.2495012134D-02
|
||
|
0.1358000000D+03 0.1985550782D-01
|
||
|
0.4319000000D+02 0.9117959218D-01
|
||
|
0.1587000000D+02 0.2622309055D+00
|
||
|
0.6208000000D+01 0.4468316811D+00
|
||
|
0.2483000000D+01 0.3655010168D+00
|
||
|
Atom S1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1358000000D+03 -0.7091748681D-05
|
||
|
0.4319000000D+02 -0.1065836619D-02
|
||
|
0.1587000000D+02 -0.5910788532D-02
|
||
|
0.6208000000D+01 -0.2268816359D-01
|
||
|
0.2483000000D+01 -0.1079400613D-01
|
||
|
0.3229000000D+00 0.1005933734D+01
|
||
|
Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.8688000000D+00 0.1000000000D+01
|
||
|
Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1098000000D+00 0.1000000000D+01
|
||
|
Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.3510000000D-01 0.1000000000D+01
|
||
|
Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.2690000000D+00 0.1000000000D+01
|
||
|
Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.8190000000D+00 0.1000000000D+01
|
||
|
Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1010000000D+00 0.1000000000D+01
|
||
|
Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.5570000000D+00 0.1000000000D+01
|
||
|
Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.2180000000D+00 0.1000000000D+01
|
||
|
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
|
||
|
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
|
||
|
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
|
||
|
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
|
||
|
There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
|
||
|
There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
|
||
|
There are 12 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 3 symmetry adapted basis functions of B1G symmetry.
|
||
|
There are 3 symmetry adapted basis functions of B2G symmetry.
|
||
|
There are 3 symmetry adapted basis functions of B3G symmetry.
|
||
|
There are 2 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 9 symmetry adapted basis functions of B1U symmetry.
|
||
|
There are 9 symmetry adapted basis functions of B2U symmetry.
|
||
|
There are 9 symmetry adapted basis functions of B3U symmetry.
|
||
|
50 basis functions, 114 primitive gaussians, 59 cartesian basis functions
|
||
|
9 alpha electrons 7 beta electrons
|
||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Wed Apr 3 23:44:05 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
NBasis= 50 RedAO= T EigKep= 4.50D-02 NBF= 12 3 3 3 2 9 9 9
|
||
|
NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9
|
||
|
Leave Link 302 at Wed Apr 3 23:44:05 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Wed Apr 3 23:44:05 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+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= -397.009015515522
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||
|
(T1U)
|
||
|
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
|
||
|
(EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
|
||
|
(EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
|
||
|
(T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U)
|
||
|
(T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
|
||
|
(A1G)
|
||
|
Leave Link 401 at Wed Apr 3 23:44:06 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(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=2827471.
|
||
|
IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248
|
||
|
LenX= 33302248 LenY= 33298326
|
||
|
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.486667052887
|
||
|
DIIS: error= 7.14D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -397.486667052887 IErMin= 1 ErrMin= 7.14D-02
|
||
|
ErrMax= 7.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-02 BMatP= 9.05D-02
|
||
|
IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.259 Goal= None Shift= 0.000
|
||
|
GapD= 0.259 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=3.19D-03 MaxDP=6.60D-02 OVMax= 7.58D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.494485897402 Delta-E= -0.007818844516 Rises=F Damp=T
|
||
|
DIIS: error= 3.49D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -397.494485897402 IErMin= 2 ErrMin= 3.49D-02
|
||
|
ErrMax= 3.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 9.05D-02
|
||
|
IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01
|
||
|
Coeff-Com: -0.839D+00 0.184D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.546D+00 0.155D+01
|
||
|
Gap= 0.235 Goal= None Shift= 0.000
|
||
|
RMSDP=2.53D-03 MaxDP=5.33D-02 DE=-7.82D-03 OVMax= 1.04D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.498635619818 Delta-E= -0.004149722416 Rises=F Damp=F
|
||
|
DIIS: error= 1.15D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -397.498635619818 IErMin= 3 ErrMin= 1.15D-02
|
||
|
ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 2.10D-02
|
||
|
IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01
|
||
|
Coeff-Com: -0.451D+00 0.920D+00 0.531D+00
|
||
|
Coeff-En: 0.000D+00 0.170D+00 0.830D+00
|
||
|
Coeff: -0.399D+00 0.833D+00 0.566D+00
|
||
|
Gap= 0.247 Goal= None Shift= 0.000
|
||
|
RMSDP=1.79D-03 MaxDP=4.42D-02 DE=-4.15D-03 OVMax= 6.38D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.503740253296 Delta-E= -0.005104633478 Rises=F Damp=F
|
||
|
DIIS: error= 2.48D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -397.503740253296 IErMin= 4 ErrMin= 2.48D-03
|
||
|
ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 2.43D-03
|
||
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02
|
||
|
Coeff-Com: -0.158D+00 0.318D+00 0.365D-01 0.803D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.154D+00 0.310D+00 0.356D-01 0.808D+00
|
||
|
Gap= 0.245 Goal= None Shift= 0.000
|
||
|
RMSDP=2.42D-04 MaxDP=8.02D-03 DE=-5.10D-03 OVMax= 8.32D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.503939544270 Delta-E= -0.000199290974 Rises=F Damp=F
|
||
|
DIIS: error= 1.24D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -397.503939544270 IErMin= 5 ErrMin= 1.24D-03
|
||
|
ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 1.29D-04
|
||
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
|
||
|
Coeff-Com: -0.315D-01 0.624D-01-0.209D-01-0.446D+00 0.144D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.312D-01 0.616D-01-0.206D-01-0.441D+00 0.143D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.76D-04 MaxDP=3.87D-03 DE=-1.99D-04 OVMax= 7.00D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.504002441767 Delta-E= -0.000062897497 Rises=F Damp=F
|
||
|
DIIS: error= 2.39D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -397.504002441767 IErMin= 6 ErrMin= 2.39D-04
|
||
|
ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.88D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03
|
||
|
Coeff-Com: -0.807D-02 0.170D-01 0.145D-01-0.147D-01-0.260D+00 0.125D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.805D-02 0.169D-01 0.145D-01-0.146D-01-0.259D+00 0.125D+01
|
||
|
Gap= 0.245 Goal= None Shift= 0.000
|
||
|
RMSDP=3.08D-05 MaxDP=8.83D-04 DE=-6.29D-05 OVMax= 1.10D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.504004741701 Delta-E= -0.000002299935 Rises=F Damp=F
|
||
|
DIIS: error= 7.61D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -397.504004741701 IErMin= 7 ErrMin= 7.61D-05
|
||
|
ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.17D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.159D-02-0.301D-02-0.394D-02-0.131D-02-0.460D-01 0.446D-01
|
||
|
Coeff-Com: 0.101D+01
|
||
|
Coeff: 0.159D-02-0.301D-02-0.394D-02-0.131D-02-0.460D-01 0.446D-01
|
||
|
Coeff: 0.101D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.65D-05 MaxDP=4.01D-04 DE=-2.30D-06 OVMax= 6.40D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.504004984763 Delta-E= -0.000000243062 Rises=F Damp=F
|
||
|
DIIS: error= 1.34D-05 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -397.504004984763 IErMin= 8 ErrMin= 1.34D-05
|
||
|
ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 1.03D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.821D-04 0.728D-04 0.315D-03 0.260D-02 0.219D-01-0.923D-01
|
||
|
Coeff-Com: -0.442D-02 0.107D+01
|
||
|
Coeff: -0.821D-04 0.728D-04 0.315D-03 0.260D-02 0.219D-01-0.923D-01
|
||
|
Coeff: -0.442D-02 0.107D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=2.84D-06 MaxDP=6.80D-05 DE=-2.43D-07 OVMax= 1.02D-04
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.504004993150 Delta-E= -0.000000008387 Rises=F Damp=F
|
||
|
DIIS: error= 6.12D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -397.504004993150 IErMin= 9 ErrMin= 6.12D-07
|
||
|
ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 3.69D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.566D-05 0.160D-04 0.258D-04-0.650D-04-0.116D-02 0.561D-02
|
||
|
Coeff-Com: -0.195D-01-0.659D-01 0.108D+01
|
||
|
Coeff: -0.566D-05 0.160D-04 0.258D-04-0.650D-04-0.116D-02 0.561D-02
|
||
|
Coeff: -0.195D-01-0.659D-01 0.108D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.23D-07 MaxDP=2.64D-06 DE=-8.39D-09 OVMax= 4.12D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.504004993173 Delta-E= -0.000000000023 Rises=F Damp=F
|
||
|
DIIS: error= 7.38D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -397.504004993173 IErMin=10 ErrMin= 7.38D-08
|
||
|
ErrMax= 7.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 7.90D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.620D-06 0.669D-06-0.526D-05-0.245D-05 0.169D-03-0.863D-03
|
||
|
Coeff-Com: 0.328D-02 0.103D-01-0.216D+00 0.120D+01
|
||
|
Coeff: -0.620D-06 0.669D-06-0.526D-05-0.245D-05 0.169D-03-0.863D-03
|
||
|
Coeff: 0.328D-02 0.103D-01-0.216D+00 0.120D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=1.41D-08 MaxDP=2.92D-07 DE=-2.30D-11 OVMax= 5.07D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.504004993173 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 3.54D-09 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -397.504004993173 IErMin=11 ErrMin= 3.54D-09
|
||
|
ErrMax= 3.54D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-16 BMatP= 1.02D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.760D-08 0.448D-07 0.359D-06-0.133D-05-0.131D-04 0.840D-04
|
||
|
Coeff-Com: -0.330D-03-0.125D-02 0.250D-01-0.181D+00 0.116D+01
|
||
|
Coeff: 0.760D-08 0.448D-07 0.359D-06-0.133D-05-0.131D-04 0.840D-04
|
||
|
Coeff: -0.330D-03-0.125D-02 0.250D-01-0.181D+00 0.116D+01
|
||
|
Gap= 0.244 Goal= None Shift= 0.000
|
||
|
RMSDP=7.37D-10 MaxDP=1.32D-08 DE=-1.14D-13 OVMax= 1.60D-08
|
||
|
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
SCF Done: E(ROHF) = -397.504004993 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.74D-09 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.974912324562D+02 PE=-9.468598999716D+02 EE= 1.518646625221D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Wed Apr 3 23:44:07 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+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 4.76D-04
|
||
|
Largest core mixing into a valence orbital is 1.79D-04
|
||
|
Largest valence mixing into a core orbital is 5.35D-04
|
||
|
Largest core mixing into a valence orbital is 2.39D-04
|
||
|
Range of M.O.s used for correlation: 6 50
|
||
|
NBasis= 50 NAE= 9 NBE= 7 NFC= 5 NFV= 0
|
||
|
NROrb= 45 NOA= 4 NOB= 2 NVA= 41 NVB= 43
|
||
|
Singles contribution to E2= -0.3646122022D-02
|
||
|
Leave Link 801 at Wed Apr 3 23:44:08 2019, MaxMem= 33554432 cpu: 0.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33271230
|
||
|
LASXX= 21445 LTotXX= 21445 LenRXX= 21445
|
||
|
LTotAB= 23654 MaxLAS= 318600 LenRXY= 318600
|
||
|
NonZer= 345600 LenScr= 917504 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 1257549
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 2 LenV= 33271230
|
||
|
LASXX= 11107 LTotXX= 11107 LenRXX= 159300
|
||
|
LTotAB= 10107 MaxLAS= 159300 LenRXY= 10107
|
||
|
NonZer= 172800 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 890303
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1059243563D-01 E2= -0.2429027175D-01
|
||
|
alpha-beta T2 = 0.3925468976D-01 E2= -0.9422297886D-01
|
||
|
beta-beta T2 = 0.1619636143D-02 E2= -0.3508839515D-02
|
||
|
ANorm= 0.1026651815D+01
|
||
|
E2 = -0.1256682121D+00 EUMP2 = -0.39762967320532D+03
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.39750400499D+03 E(PMP2)= -0.39762967321D+03
|
||
|
Leave Link 804 at Wed Apr 3 23:44:10 2019, MaxMem= 33554432 cpu: 2.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 5 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=2763196.
|
||
|
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= 1275 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= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
MP4(R+Q)= 0.23573481D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.7069598D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1222443303
|
||
|
E3= -0.20113824D-01 EROMP3= -0.39764978703D+03
|
||
|
E4(SDQ)= -0.14888176D-02 ROMP4(SDQ)= -0.39765127585D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.12214558 E(Corr)= -397.62615057
|
||
|
NORM(A)= 0.10250059D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.5210237D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1275153300
|
||
|
DE(Corr)= -0.14181522 E(CORR)= -397.64582022 Delta=-1.97D-02
|
||
|
NORM(A)= 0.10273210D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.2078944D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1399562337
|
||
|
DE(Corr)= -0.14282399 E(CORR)= -397.64682898 Delta=-1.01D-03
|
||
|
NORM(A)= 0.10336495D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 4.4078421D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1449657673
|
||
|
DE(Corr)= -0.14543116 E(CORR)= -397.64943615 Delta=-2.61D-03
|
||
|
NORM(A)= 0.10366112D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.2283040D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1474135479
|
||
|
DE(Corr)= -0.14650852 E(CORR)= -397.65051351 Delta=-1.08D-03
|
||
|
NORM(A)= 0.10380947D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 3.2158579D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1468906395
|
||
|
DE(Corr)= -0.14700531 E(CORR)= -397.65101030 Delta=-4.97D-04
|
||
|
NORM(A)= 0.10377788D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 2.3234848D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1469056738
|
||
|
DE(Corr)= -0.14690051 E(CORR)= -397.65090550 Delta= 1.05D-04
|
||
|
NORM(A)= 0.10377892D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 7.9808303D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1469034482
|
||
|
DE(Corr)= -0.14690363 E(CORR)= -397.65090862 Delta=-3.12D-06
|
||
|
NORM(A)= 0.10377882D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 2.5870275D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1469032561
|
||
|
DE(Corr)= -0.14690335 E(CORR)= -397.65090834 Delta= 2.84D-07
|
||
|
NORM(A)= 0.10377880D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 6.1539911D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1469032093
|
||
|
DE(Corr)= -0.14690323 E(CORR)= -397.65090822 Delta= 1.16D-07
|
||
|
NORM(A)= 0.10377879D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 2.1196542D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1469032072
|
||
|
DE(Corr)= -0.14690321 E(CORR)= -397.65090820 Delta= 2.33D-08
|
||
|
NORM(A)= 0.10377879D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 2.33D-08 Conv= 1.00D-07 ErrA1= 2.12D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.66D-02
|
||
|
Time for triples= 26.98 seconds.
|
||
|
T4(CCSD)= -0.51044999D-02
|
||
|
T5(CCSD)= -0.45314146D-04
|
||
|
CCSD(T)= -0.39765605801D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Apr 3 23:45:18 2019, MaxMem= 33554432 cpu: 31.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||
|
(?A)
|
||
|
Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B)
|
||
|
(?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) (?B) (?B)
|
||
|
(?A) (?A) (A2U) (?A) (?A) (?A) (?A) (?B) (T2G)
|
||
|
(T2G) (T2G) (?B) (?A) (?A) (?A) (?A) (?A) (A2U)
|
||
|
(?A) (?A) (?A) (?A) (A1G)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -92.01417 -9.01398 -6.70556 -6.70556 -6.68560
|
||
|
Alpha occ. eigenvalues -- -0.98548 -0.48107 -0.48107 -0.42349
|
||
|
Alpha virt. eigenvalues -- 0.09191 0.09191 0.09948 0.09994 0.24165
|
||
|
Alpha virt. eigenvalues -- 0.24165 0.25786 0.25786 0.26202 0.51336
|
||
|
Alpha virt. eigenvalues -- 0.51336 0.54242 0.66968 0.66968 0.70275
|
||
|
Alpha virt. eigenvalues -- 0.70275 0.71143 0.72681 0.81772 0.81772
|
||
|
Alpha virt. eigenvalues -- 0.83472 0.83472 0.84478 0.84478 0.84803
|
||
|
Alpha virt. eigenvalues -- 1.95591 1.95591 1.98987 1.98987 2.00118
|
||
|
Alpha virt. eigenvalues -- 2.27604 2.27604 2.28899 2.28899 2.30637
|
||
|
Alpha virt. eigenvalues -- 2.30637 2.32489 2.32489 2.32547 2.33769
|
||
|
Alpha virt. eigenvalues -- 4.08244
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -92.01417 -9.01398 -6.70556 -6.70556 -6.68560
|
||
|
1 1 S 1S 0.99925 -0.27693 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00318 0.98675 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00031 -0.00884 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00064 0.06907 0.00000 0.00000 0.00000
|
||
|
5 5S -0.00014 0.00327 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00004 -0.00074 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.97053 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.97231 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.97053
|
||
|
10 8PX 0.00000 0.00000 0.00000 -0.00631 0.00000
|
||
|
11 8PY 0.00000 0.00000 -0.00491 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00631
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.06322 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.05928 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.06322
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00295 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00200 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00295
|
||
|
19 11PX 0.00000 0.00000 0.00000 -0.00084 0.00000
|
||
|
20 11PY 0.00000 0.00000 -0.00059 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00084
|
||
|
22 12D 0 0.00000 -0.00030 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 -0.00052 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00036 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00001 0.00063 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00010 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00017 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00023 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00022 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00011
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O O O O V
|
||
|
Eigenvalues -- -0.98548 -0.48107 -0.48107 -0.42349 0.09191
|
||
|
1 1 S 1S 0.08042 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.30328 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.61853 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.08235 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.38753 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00450 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.25092 0.00000 0.06023
|
||
|
8 7PY 0.00000 -0.24347 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.25092 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.59114 0.00000 -0.01611
|
||
|
11 8PY 0.00000 0.54889 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.59114 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.22799 0.00000 -0.08167
|
||
|
14 9PY 0.00000 0.22627 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.22799 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.33475 0.00000 -0.56034
|
||
|
17 10PY 0.00000 0.37532 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.33475 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00421 0.00000 1.28303
|
||
|
20 11PY 0.00000 0.02353 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00421 0.00000
|
||
|
22 12D 0 -0.00136 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 -0.00235 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.00028 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.00048 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00208 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 -0.00360 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00686 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00280 0.00000 -0.00065
|
||
|
39 15F-1 0.00000 0.00360 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00886 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.01085 0.00000 -0.00251
|
||
|
43 15F-3 0.00000 0.00465 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00502 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00205 0.00000 0.00048
|
||
|
46 16F-1 0.00000 0.00322 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00648 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00794 0.00000 0.00185
|
||
|
50 16F-3 0.00000 0.00416 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V (T2G)--V
|
||
|
Eigenvalues -- 0.09191 0.09948 0.09994 0.24165 0.24165
|
||
|
1 1 S 1S 0.00000 0.00000 -0.01757 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.15896 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.01934 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.05579 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.33586 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 1.81705 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.06821 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.06023 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 -0.02404 0.00000 0.00000 0.00000
|
||
|
12 8PZ -0.01611 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 -0.09175 0.00000 0.00000 0.00000
|
||
|
15 9PZ -0.08167 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 -0.58590 0.00000 0.00000 0.00000
|
||
|
18 10PZ -0.56034 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 1.28787 0.00000 0.00000 0.00000
|
||
|
21 11PZ 1.28303 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.00542 -0.05218 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.06025
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 -0.00939 0.03013 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 -0.00054 0.10767 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.12433
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 -0.00094 -0.06216 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.01995 0.87576 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 1.01124
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.03455 -0.50562 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00159 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 -0.00200 0.00000 0.00000 0.00000
|
||
|
40 15F+2 -0.00205 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 -0.00258 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00117 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00140 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00151 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00181 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(T2G)--V (T2G)--V V V V
|
||
|
Eigenvalues -- 0.25786 0.25786 0.26202 0.51336 0.51336
|
||
|
1 1 S 1S 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.00979 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.01743 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00179 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.07763 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 -0.07164 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.13346
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.13346 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -1.28918
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -1.28918 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.03242
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.03242 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.93957
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 1.93957 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.77329
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.77329 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.03389 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 -0.06737 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 -0.05870 0.00000 0.00000
|
||
|
26 12D-2 0.00000 -0.06737 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.06274 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.12498 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.10866 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.12498 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.50777 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 1.01597 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.87949 0.00000 0.00000
|
||
|
36 14D-2 0.00000 1.01597 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.00667 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00272
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.00862 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.01055
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.01521 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00621
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.01964 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.02405
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V (T2G)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 0.54242 0.66968 0.66968 0.70275 0.70275
|
||
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.14099 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY -1.30445 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY -0.04163 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 1.92397 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY -0.76520 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 1.01752 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 1.17493 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 1.17680 0.00000
|
||
|
25 12D+2 0.00000 -0.58747 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 1.17680
|
||
|
27 13D 0 0.00000 0.15812 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.18258 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.18097 0.00000
|
||
|
30 13D+2 0.00000 -0.09129 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.18097
|
||
|
32 14D 0 0.00000 -0.74971 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.86569 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.86173 0.00000
|
||
|
35 14D+2 0.00000 0.43285 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.86173
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 -0.00834 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -0.01076 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.01999 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.02581 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V (A2U)--V
|
||
|
Eigenvalues -- 0.71143 0.72681 0.81772 0.81772 0.83472
|
||
|
1 1 S 1S -0.01689 -0.10284 0.00000 0.00000 0.00000
|
||
|
2 2S -0.03153 -0.23674 0.00000 0.00000 0.00000
|
||
|
3 3S -0.34671 -2.17310 0.00000 0.00000 0.00000
|
||
|
4 4S -0.03739 -0.16850 0.00000 0.00000 0.00000
|
||
|
5 5S 0.56481 3.54299 0.00000 0.00000 0.00000
|
||
|
6 6S -0.22469 -1.48797 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.58251 -0.08533 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 1.00894 -0.14780 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.08722 -0.02554 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.15107 -0.04423 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.42650 0.06159 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 -0.73871 0.10668 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -0.10522 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 -0.12887 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.08150 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.13568
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.03327 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.85150 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 1.04287 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 -0.65957 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 1.07846
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.26927 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.83472 0.84478 0.84478 0.84803 1.95591
|
||
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00296 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00089 0.00000
|
||
|
9 7PZ 0.00000 0.00296 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.02238 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.03620 0.00000
|
||
|
12 8PZ 0.00000 0.02238 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 -0.00840 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.00802 0.00000
|
||
|
15 9PZ 0.00000 -0.00840 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -0.04429 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 -0.05532 0.00000
|
||
|
18 10PZ 0.00000 -0.04429 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.01486 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.01961 0.00000
|
||
|
21 11PZ 0.00000 0.01486 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -1.12007
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.64667
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 1.13291
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.65409
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.45249
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.26124
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.08391 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.03425 0.00000 0.00000
|
||
|
39 15F-1 -0.10727 0.00000 0.00000 -0.08410 0.00000
|
||
|
40 15F+2 0.00000 -0.10832 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.13267 0.00000 0.00000
|
||
|
43 15F-3 0.08309 0.00000 0.00000 -0.10857 0.00000
|
||
|
44 16F 0 0.00000 0.66068 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.26972 0.00000 0.00000
|
||
|
46 16F-1 0.85260 0.00000 0.00000 0.66074 0.00000
|
||
|
47 16F+2 0.00000 0.85294 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 1.04463 0.00000 0.00000
|
||
|
50 16F-3 -0.66042 0.00000 0.00000 0.85301 0.00000
|
||
|
36 37 38 39 40
|
||
|
(T2G)--V (T2G)--V (T2G)--V V V
|
||
|
Eigenvalues -- 1.95591 1.98987 1.98987 2.00118 2.27604
|
||
|
1 1 S 1S 0.00000 0.00000 0.00000 -0.00165 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.00956 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.04418 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00499 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.05960 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 -0.02131 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 -0.64531 0.00000
|
||
|
23 12D+1 -1.29335 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 -1.29129 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -1.11770 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -1.29129 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.65409 0.00000
|
||
|
28 13D+1 1.30817 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 1.30833 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 1.13291 0.00000
|
||
|
31 13D-2 0.00000 0.00000 1.30833 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.25948 0.00000
|
||
|
33 14D+1 0.52249 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.51985 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.44942 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.51985 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 1.00222
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.77632
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.53896
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.41748
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V (A2U)--V
|
||
|
Eigenvalues -- 2.27604 2.28899 2.28899 2.30637 2.30637
|
||
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.64873 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.64873 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 2.10303 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 2.10303 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 -1.93576 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 -1.93576 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -1.05669 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 -1.05669 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.32036 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.32036 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.12490 0.00000 0.00000 0.00000
|
||
|
38 15F+1 1.22747 0.00000 0.05099 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 1.00201 0.00000
|
||
|
40 15F+2 0.00000 0.16124 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 1.26745
|
||
|
42 15F+3 -0.31693 0.00000 0.19748 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 -0.77615 0.00000
|
||
|
44 16F 0 0.00000 -0.06867 0.00000 0.00000 0.00000
|
||
|
45 16F+1 -0.66009 0.00000 -0.02803 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.53722 0.00000
|
||
|
47 16F+2 0.00000 -0.08865 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.67953
|
||
|
49 16F+3 0.17043 0.00000 -0.10857 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.41613 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V (A1G)--V
|
||
|
Eigenvalues -- 2.32489 2.32489 2.32547 2.33769 4.08244
|
||
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.02584
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.81377
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 4.31290
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.89619
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -2.85585
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.89358
|
||
|
7 7PX 0.00000 0.00000 -0.10212 0.00000 0.00000
|
||
|
8 7PY 0.51612 0.00000 0.00000 0.40253 0.00000
|
||
|
9 7PZ 0.00000 -0.10212 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.35707 0.00000 0.00000
|
||
|
11 8PY 1.67011 0.00000 0.00000 1.32981 0.00000
|
||
|
12 8PZ 0.00000 -0.35707 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.31225 0.00000 0.00000
|
||
|
14 9PY -1.54254 0.00000 0.00000 -1.20999 0.00000
|
||
|
15 9PZ 0.00000 0.31225 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.18021 0.00000 0.00000
|
||
|
17 10PY -0.83582 0.00000 0.00000 -0.67196 0.00000
|
||
|
18 10PZ 0.00000 0.18021 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.05474 0.00000 0.00000
|
||
|
20 11PY 0.25279 0.00000 0.00000 0.20251 0.00000
|
||
|
21 11PZ 0.00000 -0.05474 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00270
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00467
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00114
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00198
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00167
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00289
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.76588 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.31267 0.00000 0.00000
|
||
|
39 15F-1 0.47974 0.00000 0.00000 -0.60992 0.00000
|
||
|
40 15F+2 0.00000 0.98875 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 1.21097 0.00000 0.00000
|
||
|
43 15F-3 0.61935 0.00000 0.00000 -0.78740 0.00000
|
||
|
44 16F 0 0.00000 -0.40968 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.16725 0.00000 0.00000
|
||
|
46 16F-1 -0.25843 0.00000 0.00000 0.32487 0.00000
|
||
|
47 16F+2 0.00000 -0.52890 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.64776 0.00000 0.00000
|
||
|
50 16F-3 -0.33363 0.00000 0.00000 0.41941 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 1.08165
|
||
|
2 2S -0.29447 1.06566
|
||
|
3 3S 0.05250 -0.19631 0.38266
|
||
|
4 4S -0.01315 0.04318 0.05033 0.01155
|
||
|
5 5S 0.03012 -0.11430 0.23967 0.03214 0.15019
|
||
|
6 6S 0.00061 -0.00209 0.00279 0.00032 0.00174
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.00003 0.00012 -0.00084 -0.00013 -0.00053
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 -0.00005 0.00020 -0.00145 -0.00023 -0.00091
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.00012 0.00044 -0.00018 0.00000 -0.00011
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.00021 0.00077 -0.00030 0.00000 -0.00018
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00019 0.00073 -0.00129 -0.00016 -0.00081
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 -0.00034 0.00126 -0.00223 -0.00029 -0.00140
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00002
|
||
|
7 7PX 0.00000 1.00488
|
||
|
8 7PY 0.00000 0.00000 1.00466
|
||
|
9 7PZ 0.00000 0.00000 0.00000 1.00488
|
||
|
10 8PX 0.00000 -0.15446 0.00000 0.00000 0.34949
|
||
|
11 8PY 0.00000 0.00000 -0.13841 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.15446 0.00000
|
||
|
13 9PX 0.00000 0.00415 0.00000 0.00000 0.13438
|
||
|
14 9PY 0.00000 0.00000 0.00255 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00415 0.00000
|
||
|
16 10PX 0.00000 -0.08114 0.00000 0.00000 0.19786
|
||
|
17 10PY 0.00000 0.00000 -0.08944 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.08114 0.00000
|
||
|
19 11PX 0.00000 -0.00187 0.00000 0.00000 0.00249
|
||
|
20 11PY 0.00000 0.00000 -0.00630 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00187 0.00000
|
||
|
22 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.00158 0.00000
|
||
|
38 15F+1 0.00000 -0.00065 0.00000 0.00000 0.00166
|
||
|
39 15F-1 0.00000 0.00000 -0.00071 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.00204 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.00250 0.00000 0.00000 0.00641
|
||
|
43 15F-3 0.00000 0.00000 -0.00092 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 -0.00135 0.00000
|
||
|
45 16F+1 0.00000 -0.00055 0.00000 0.00000 0.00121
|
||
|
46 16F-1 0.00000 0.00000 -0.00089 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.00174 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 -0.00213 0.00000 0.00000 0.00470
|
||
|
50 16F-3 0.00000 0.00000 -0.00115 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.30131
|
||
|
12 8PZ 0.00000 0.34949
|
||
|
13 9PX 0.00000 0.00000 0.05598
|
||
|
14 9PY 0.12391 0.00000 0.00000 0.05471
|
||
|
15 9PZ 0.00000 0.13438 0.00000 0.00000 0.05598
|
||
|
16 10PX 0.00000 0.00000 0.07651 0.00000 0.00000
|
||
|
17 10PY 0.20600 0.00000 0.00000 0.08504 0.00000
|
||
|
18 10PZ 0.00000 0.19786 0.00000 0.00000 0.07651
|
||
|
19 11PX 0.00000 0.00000 0.00091 0.00000 0.00000
|
||
|
20 11PY 0.01292 0.00000 0.00000 0.00529 0.00000
|
||
|
21 11PZ 0.00000 0.00249 0.00000 0.00000 0.00091
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00406 0.00000 0.00000 0.00157
|
||
|
38 15F+1 0.00000 0.00000 0.00064 0.00000 0.00000
|
||
|
39 15F-1 0.00198 0.00000 0.00000 0.00082 0.00000
|
||
|
40 15F+2 0.00000 0.00524 0.00000 0.00000 0.00203
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00249 0.00000 0.00000
|
||
|
43 15F-3 0.00255 0.00000 0.00000 0.00107 0.00000
|
||
|
44 16F 0 0.00000 0.00297 0.00000 0.00000 0.00114
|
||
|
45 16F+1 0.00000 0.00000 0.00047 0.00000 0.00000
|
||
|
46 16F-1 0.00177 0.00000 0.00000 0.00072 0.00000
|
||
|
47 16F+2 0.00000 0.00383 0.00000 0.00000 0.00147
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00180 0.00000 0.00000
|
||
|
50 16F-3 0.00228 0.00000 0.00000 0.00093 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.11206
|
||
|
17 10PY 0.00000 0.14087
|
||
|
18 10PZ 0.00000 0.00000 0.11206
|
||
|
19 11PX 0.00141 0.00000 0.00000 0.00002
|
||
|
20 11PY 0.00000 0.00883 0.00000 0.00000 0.00055
|
||
|
21 11PZ 0.00000 0.00000 0.00141 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00230 0.00000 0.00000
|
||
|
38 15F+1 0.00094 0.00000 0.00000 0.00001 0.00000
|
||
|
39 15F-1 0.00000 0.00135 0.00000 0.00000 0.00008
|
||
|
40 15F+2 0.00000 0.00000 0.00297 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00363 0.00000 0.00000 0.00005 0.00000
|
||
|
43 15F-3 0.00000 0.00175 0.00000 0.00000 0.00011
|
||
|
44 16F 0 0.00000 0.00000 0.00168 0.00000 0.00000
|
||
|
45 16F+1 0.00069 0.00000 0.00000 0.00001 0.00000
|
||
|
46 16F-1 0.00000 0.00121 0.00000 0.00000 0.00008
|
||
|
47 16F+2 0.00000 0.00000 0.00217 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00266 0.00000 0.00000 0.00003 0.00000
|
||
|
50 16F-3 0.00000 0.00156 0.00000 0.00000 0.00010
|
||
|
21 22 23 24 25
|
||
|
21 11PZ 0.00002
|
||
|
22 12D 0 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 12D-2 0.00000
|
||
|
27 13D 0 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00005
|
||
|
38 15F+1 0.00000 0.00000 0.00001
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00001
|
||
|
40 15F+2 0.00000 0.00006 0.00000 0.00000 0.00008
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
44 16F 0 0.00000 0.00003 0.00000 0.00000 0.00004
|
||
|
45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00004 0.00000 0.00000 0.00006
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00012
|
||
|
43 15F-3 0.00000 0.00000 0.00002
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00003
|
||
|
45 16F+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00009 0.00000 0.00000 0.00002
|
||
|
50 16F-3 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00001
|
||
|
47 16F+2 0.00000 0.00004
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00006
|
||
|
50 16F-3 0.00001 0.00000 0.00000 0.00000 0.00002
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 1.08165
|
||
|
2 2S -0.29447 1.06566
|
||
|
3 3S 0.05250 -0.19631 0.38266
|
||
|
4 4S -0.01315 0.04318 0.05033 0.01155
|
||
|
5 5S 0.03012 -0.11430 0.23967 0.03214 0.15019
|
||
|
6 6S 0.00061 -0.00209 0.00279 0.00032 0.00174
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.00003 0.00012 -0.00084 -0.00013 -0.00053
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 -0.00005 0.00020 -0.00145 -0.00023 -0.00091
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.00012 0.00044 -0.00018 0.00000 -0.00011
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.00021 0.00077 -0.00030 0.00000 -0.00018
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00019 0.00073 -0.00129 -0.00016 -0.00081
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 -0.00034 0.00126 -0.00223 -0.00029 -0.00140
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00002
|
||
|
7 7PX 0.00000 0.94192
|
||
|
8 7PY 0.00000 0.00000 1.00466
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.94192
|
||
|
10 8PX 0.00000 -0.00613 0.00000 0.00000 0.00004
|
||
|
11 8PY 0.00000 0.00000 -0.13841 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.00613 0.00000
|
||
|
13 9PX 0.00000 0.06136 0.00000 0.00000 -0.00040
|
||
|
14 9PY 0.00000 0.00000 0.00255 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.06136 0.00000
|
||
|
16 10PX 0.00000 0.00286 0.00000 0.00000 -0.00002
|
||
|
17 10PY 0.00000 0.00000 -0.08944 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00286 0.00000
|
||
|
19 11PX 0.00000 -0.00081 0.00000 0.00000 0.00001
|
||
|
20 11PY 0.00000 0.00000 -0.00630 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00081 0.00000
|
||
|
22 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00014 0.00000
|
||
|
38 15F+1 0.00000 0.00006 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.00071 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00018 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00022 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 -0.00092 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
45 16F+1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.00089 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.00011 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 -0.00014 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.00115 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.30131
|
||
|
12 8PZ 0.00000 0.00004
|
||
|
13 9PX 0.00000 0.00000 0.00400
|
||
|
14 9PY 0.12391 0.00000 0.00000 0.05471
|
||
|
15 9PZ 0.00000 -0.00040 0.00000 0.00000 0.00400
|
||
|
16 10PX 0.00000 0.00000 0.00019 0.00000 0.00000
|
||
|
17 10PY 0.20600 0.00000 0.00000 0.08504 0.00000
|
||
|
18 10PZ 0.00000 -0.00002 0.00000 0.00000 0.00019
|
||
|
19 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
20 11PY 0.01292 0.00000 0.00000 0.00529 0.00000
|
||
|
21 11PZ 0.00000 0.00001 0.00000 0.00000 -0.00005
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00198 0.00000 0.00000 0.00082 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
43 15F-3 0.00255 0.00000 0.00000 0.00107 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00177 0.00000 0.00000 0.00072 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
50 16F-3 0.00228 0.00000 0.00000 0.00093 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.00001
|
||
|
17 10PY 0.00000 0.14087
|
||
|
18 10PZ 0.00000 0.00000 0.00001
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00883 0.00000 0.00000 0.00055
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00135 0.00000 0.00000 0.00008
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00175 0.00000 0.00000 0.00011
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00121 0.00000 0.00000 0.00008
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00156 0.00000 0.00000 0.00010
|
||
|
21 22 23 24 25
|
||
|
21 11PZ 0.00000
|
||
|
22 12D 0 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 12D-2 0.00000
|
||
|
27 13D 0 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00001
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00002
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00001
|
||
|
47 16F+2 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00001 0.00000 0.00000 0.00000 0.00002
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 2.16330
|
||
|
2 2S -0.15792 2.13132
|
||
|
3 3S -0.00411 -0.05725 0.76532
|
||
|
4 4S -0.00353 0.06237 0.07096 0.02311
|
||
|
5 5S 0.00221 -0.05888 0.41057 0.03806 0.30039
|
||
|
6 6S 0.00002 -0.00054 0.00313 0.00021 0.00293
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00004
|
||
|
7 7PX 0.00000 1.94680
|
||
|
8 7PY 0.00000 0.00000 2.00932
|
||
|
9 7PZ 0.00000 0.00000 0.00000 1.94680
|
||
|
10 8PX 0.00000 -0.02427 0.00000 0.00000 0.34953
|
||
|
11 8PY 0.00000 0.00000 -0.04184 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.02427 0.00000
|
||
|
13 9PX 0.00000 0.02994 0.00000 0.00000 0.09819
|
||
|
14 9PY 0.00000 0.00000 0.00233 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.02994 0.00000
|
||
|
16 10PX 0.00000 -0.00442 0.00000 0.00000 0.14024
|
||
|
17 10PY 0.00000 0.00000 -0.01010 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.00442 0.00000
|
||
|
19 11PX 0.00000 -0.00004 0.00000 0.00000 0.00068
|
||
|
20 11PY 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.60262
|
||
|
12 8PZ 0.00000 0.34953
|
||
|
13 9PX 0.00000 0.00000 0.05998
|
||
|
14 9PY 0.18162 0.00000 0.00000 0.10942
|
||
|
15 9PZ 0.00000 0.09819 0.00000 0.00000 0.05998
|
||
|
16 10PX 0.00000 0.00000 0.02428 0.00000 0.00000
|
||
|
17 10PY 0.29205 0.00000 0.00000 0.05384 0.00000
|
||
|
18 10PZ 0.00000 0.14024 0.00000 0.00000 0.02428
|
||
|
19 11PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
20 11PY 0.00708 0.00000 0.00000 0.00098 0.00000
|
||
|
21 11PZ 0.00000 0.00068 0.00000 0.00000 0.00008
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.11207
|
||
|
17 10PY 0.00000 0.28175
|
||
|
18 10PZ 0.00000 0.00000 0.11207
|
||
|
19 11PX 0.00095 0.00000 0.00000 0.00002
|
||
|
20 11PY 0.00000 0.01200 0.00000 0.00000 0.00111
|
||
|
21 11PZ 0.00000 0.00000 0.00095 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 11PZ 0.00002
|
||
|
22 12D 0 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 12D-2 0.00000
|
||
|
27 13D 0 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00001
|
||
|
33 14D+1 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00005
|
||
|
38 15F+1 0.00000 0.00000 0.00001
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00003
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00012
|
||
|
43 15F-3 0.00000 0.00000 0.00004
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00003
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00002
|
||
|
47 16F+2 0.00000 0.00004
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00006
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 S 1S 1.99997 0.99999 0.99999 0.00000
|
||
|
2 2S 1.91909 0.95954 0.95954 0.00000
|
||
|
3 3S 1.18861 0.59431 0.59431 0.00000
|
||
|
4 4S 0.19118 0.09559 0.09559 0.00000
|
||
|
5 5S 0.69527 0.34764 0.34764 0.00000
|
||
|
6 6S 0.00579 0.00289 0.00289 0.00000
|
||
|
7 7PX 1.94802 0.97883 0.96919 0.00964
|
||
|
8 7PY 1.95953 0.97977 0.97977 0.00000
|
||
|
9 7PZ 1.94802 0.97883 0.96919 0.00964
|
||
|
10 8PX 0.56438 0.56557 -0.00119 0.56676
|
||
|
11 8PY 1.04153 0.52077 0.52077 0.00000
|
||
|
12 8PZ 0.56438 0.56557 -0.00119 0.56676
|
||
|
13 9PX 0.21247 0.18067 0.03180 0.14886
|
||
|
14 9PY 0.34820 0.17410 0.17410 0.00000
|
||
|
15 9PZ 0.21247 0.18067 0.03180 0.14886
|
||
|
16 10PX 0.27313 0.27292 0.00021 0.27270
|
||
|
17 10PY 0.62955 0.31477 0.31477 0.00000
|
||
|
18 10PZ 0.27313 0.27292 0.00021 0.27270
|
||
|
19 11PX 0.00170 0.00171 -0.00002 0.00173
|
||
|
20 11PY 0.02099 0.01049 0.01049 0.00000
|
||
|
21 11PZ 0.00170 0.00171 -0.00002 0.00173
|
||
|
22 12D 0 0.00001 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00002 0.00001 0.00001 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00001 0.00001 0.00001 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00004 0.00002 0.00002 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00007 0.00007 0.00000 0.00007
|
||
|
38 15F+1 0.00001 0.00001 0.00000 0.00001
|
||
|
39 15F-1 0.00004 0.00002 0.00002 0.00000
|
||
|
40 15F+2 0.00011 0.00011 0.00000 0.00011
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00017 0.00017 0.00000 0.00017
|
||
|
43 15F-3 0.00007 0.00003 0.00003 0.00000
|
||
|
44 16F 0 0.00005 0.00005 0.00000 0.00005
|
||
|
45 16F+1 0.00001 0.00001 0.00000 0.00001
|
||
|
46 16F-1 0.00004 0.00002 0.00002 0.00000
|
||
|
47 16F+2 0.00008 0.00008 0.00000 0.00008
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00012 0.00012 0.00000 0.00012
|
||
|
50 16F-3 0.00006 0.00003 0.00003 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 S 16.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 S 2.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 S 0.000000 2.000000
|
||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 S 0.000000 2.000000
|
||
|
Electronic spatial extent (au): <R**2>= 29.2412
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -12.1547 YY= -15.0210 ZZ= -12.1547
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.9554 YY= -1.9109 ZZ= 0.9554
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -15.1959 YYYY= -23.0476 ZZZZ= -15.1959 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -6.3760 XXZZ= -5.0653 YYZZ= -6.3760
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-9.468599000486D+02 KE= 3.974912324562D+02
|
||
|
Symmetry AG KE= 2.847436547726D+02
|
||
|
Symmetry B1G KE= 2.916395777765D-37
|
||
|
Symmetry B2G KE=-2.891704478587D-54
|
||
|
Symmetry B3G KE= 2.916395777766D-37
|
||
|
Symmetry AU KE= 5.078560169010D-36
|
||
|
Symmetry B1U KE= 3.700552934923D+01
|
||
|
Symmetry B2U KE= 3.873651898517D+01
|
||
|
Symmetry B3U KE= 3.700552934923D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -92.014175 121.181688
|
||
|
2 (A1G)--O -9.013983 18.722003
|
||
|
3 (T1U)--O -6.705565 17.625871
|
||
|
4 (T1U)--O -6.705565 17.575708
|
||
|
5 (T1U)--O -6.685595 17.575708
|
||
|
6 (A1G)--O -0.985482 2.468136
|
||
|
7 O -0.481065 1.742389
|
||
|
8 O -0.481065 1.854113
|
||
|
9 O -0.423489 1.854113
|
||
|
10 V 0.091914 0.181966
|
||
|
11 V 0.091914 0.181966
|
||
|
12 V 0.099475 0.208983
|
||
|
13 V 0.099939 0.333723
|
||
|
14 V 0.241652 0.385316
|
||
|
15 (T2G)--V 0.241652 0.385316
|
||
|
16 (T2G)--V 0.257856 0.383603
|
||
|
17 (T2G)--V 0.257856 0.383603
|
||
|
18 V 0.262024 0.383792
|
||
|
19 V 0.513363 1.294703
|
||
|
20 V 0.513363 1.294703
|
||
|
21 V 0.542424 1.367563
|
||
|
22 V 0.669678 1.286488
|
||
|
23 (T2G)--V 0.669678 1.286488
|
||
|
24 (T2G)--V 0.702749 1.286514
|
||
|
25 (T2G)--V 0.702749 1.286514
|
||
|
26 V 0.711425 1.314001
|
||
|
27 V 0.726810 2.364654
|
||
|
28 V 0.817724 0.931731
|
||
|
29 V 0.817724 0.931731
|
||
|
30 (A2U)--V 0.834723 0.931208
|
||
|
31 V 0.834723 0.931208
|
||
|
32 V 0.844781 0.930701
|
||
|
33 V 0.844781 0.930701
|
||
|
34 V 0.848033 0.930614
|
||
|
35 V 1.955905 3.417623
|
||
|
36 (T2G)--V 1.955905 3.417623
|
||
|
37 (T2G)--V 1.989873 3.419309
|
||
|
38 (T2G)--V 1.989873 3.419309
|
||
|
39 V 2.001183 3.419172
|
||
|
40 V 2.276036 2.972713
|
||
|
41 V 2.276036 2.972713
|
||
|
42 V 2.288991 7.631809
|
||
|
43 V 2.288991 7.631809
|
||
|
44 V 2.306374 2.973236
|
||
|
45 (A2U)--V 2.306374 2.973236
|
||
|
46 V 2.324891 5.925676
|
||
|
47 V 2.324891 3.084341
|
||
|
48 V 2.325466 3.084341
|
||
|
49 V 2.337688 4.752244
|
||
|
50 (A1G)--V 4.082441 12.164687
|
||
|
Total kinetic energy from orbitals= 4.011994579992D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 1.978875 -3.957751 1.978875
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -3.9578 -162.264 -57.900 -54.125 0.0000 1.0000 0.0000
|
||
|
1 S(33) Bbb 1.9789 81.132 28.950 27.063 0.0000 0.0000 1.0000
|
||
|
Bcc 1.9789 81.132 28.950 27.063 1.0000 0.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Apr 3 23:45:18 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\S1(3)\LOOS\03-Apr-20
|
||
|
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\S\\Version=ES
|
||
|
64L-G09RevD.01\HF=-397.504005\MP2=-397.6296732\MP3=-397.649787\PUHF=-3
|
||
|
97.504005\PMP2-0=-397.6296732\MP4SDQ=-397.6512758\CCSD=-397.6509082\CC
|
||
|
SD(T)=-397.656058\RMSD=7.368e-10\PG=OH [O(S1)]\\@
|
||
|
|
||
|
|
||
|
TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER,
|
||
|
ANNOUNCING THAT HE WAS GOING TO A FAT FARM:
|
||
|
"A WAIST IS A TERRIBLE THING TO MIND."
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
|
||
|
File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Apr 3 23:45:18 2019.
|