2018 lines
122 KiB
Plaintext
2018 lines
122 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=N.inp
|
||
|
Output=N.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10245.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10246.
|
||
|
|
||
|
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 23:40:16 2019, MaxMem= 0 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 4
|
||
|
N
|
||
|
|
||
|
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= 14
|
||
|
AtmWgt= 14.0030740
|
||
|
NucSpn= 2
|
||
|
AtZEff= 0.0000000
|
||
|
NQMom= 2.0440000
|
||
|
NMagM= 0.4037610
|
||
|
AtZNuc= 7.0000000
|
||
|
Leave Link 101 at Wed Apr 3 23:40:16 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 7 0 0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------------
|
||
|
Stoichiometry N(4)
|
||
|
Framework group OH[O(N)]
|
||
|
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 7 0 0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------------
|
||
|
Leave Link 202 at Wed Apr 3 23:40:16 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: 3 primitive shells out of 30 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1142000000D+05 0.5345638595D-03
|
||
|
0.1712000000D+04 0.4134356596D-02
|
||
|
0.3893000000D+03 0.2123353578D-01
|
||
|
0.1100000000D+03 0.8250062241D-01
|
||
|
0.3557000000D+02 0.2381388709D+00
|
||
|
0.1254000000D+02 0.4425515469D+00
|
||
|
0.4644000000D+01 0.3537574220D+00
|
||
|
Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.3893000000D+03 -0.4898673501D-04
|
||
|
0.1100000000D+03 -0.1195273230D-02
|
||
|
0.3557000000D+02 -0.1034907144D-01
|
||
|
0.1254000000D+02 -0.6486801896D-01
|
||
|
0.4644000000D+01 -0.1715524774D+00
|
||
|
0.5118000000D+00 0.1072895678D+01
|
||
|
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1293000000D+01 0.1000000000D+01
|
||
|
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1787000000D+00 0.1000000000D+01
|
||
|
Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.5760000000D-01 0.1000000000D+01
|
||
|
Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.2663000000D+02 0.3980721230D-01
|
||
|
0.5948000000D+01 0.2490026605D+00
|
||
|
0.1742000000D+01 0.8104797267D+00
|
||
|
Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.5550000000D+00 0.1000000000D+01
|
||
|
Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1725000000D+00 0.1000000000D+01
|
||
|
Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.4910000000D-01 0.1000000000D+01
|
||
|
Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1654000000D+01 0.1000000000D+01
|
||
|
Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.4690000000D+00 0.1000000000D+01
|
||
|
Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1510000000D+00 0.1000000000D+01
|
||
|
Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1093000000D+01 0.1000000000D+01
|
||
|
Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.3640000000D+00 0.1000000000D+01
|
||
|
There are 14 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 10 symmetry adapted cartesian basis functions of B1U symmetry.
|
||
|
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
|
||
|
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
|
||
|
There are 11 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 8 symmetry adapted basis functions of B1U symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B2U symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B3U symmetry.
|
||
|
46 basis functions, 72 primitive gaussians, 55 cartesian basis functions
|
||
|
5 alpha electrons 2 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 23:40:17 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= 46 RedAO= T EigKep= 9.13D-02 NBF= 11 3 3 3 2 8 8 8
|
||
|
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8
|
||
|
Leave Link 302 at Wed Apr 3 23:40:17 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Wed Apr 3 23:40:17 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -54.1524206760683
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||
|
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
|
||
|
(EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (A2U) (?A)
|
||
|
(?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
|
||
|
(T1U) (T1U) (?A) (?A) (?A) (?A) (?A) (?A) (A2U)
|
||
|
(EG) (EG) (T2G) (T2G) (T2G) (A1G)
|
||
|
The electronic state of the initial guess is 4-A1G.
|
||
|
Leave Link 401 at Wed Apr 3 23:40:17 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2573764.
|
||
|
IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414
|
||
|
LenX= 33365414 LenY= 33361948
|
||
|
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -54.3704917839008
|
||
|
DIIS: error= 6.89D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -54.3704917839008 IErMin= 1 ErrMin= 6.89D-02
|
||
|
ErrMax= 6.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-02 BMatP= 7.63D-02
|
||
|
IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.290 Goal= None Shift= 0.000
|
||
|
GapD= 0.290 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=4.46D-03 MaxDP=7.77D-02 OVMax= 1.50D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -54.3779184084964 Delta-E= -0.007426624596 Rises=F Damp=T
|
||
|
DIIS: error= 3.23D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -54.3779184084964 IErMin= 2 ErrMin= 3.23D-02
|
||
|
ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.63D-02
|
||
|
IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01
|
||
|
Coeff-Com: -0.229D+00 0.123D+01
|
||
|
Coeff-En: 0.353D+00 0.647D+00
|
||
|
Coeff: -0.410D-01 0.104D+01
|
||
|
Gap= 0.246 Goal= None Shift= 0.000
|
||
|
RMSDP=4.00D-03 MaxDP=6.78D-02 DE=-7.43D-03 OVMax= 1.78D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -54.3756805720087 Delta-E= 0.002237836488 Rises=F Damp=F
|
||
|
DIIS: error= 3.10D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 2 EnMin= -54.3779184084964 IErMin= 3 ErrMin= 3.10D-02
|
||
|
ErrMax= 3.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.73D-02
|
||
|
IDIUse=3 WtCom= 6.90D-01 WtEn= 3.10D-01
|
||
|
Coeff-Com: -0.373D+00 0.743D+00 0.629D+00
|
||
|
Coeff-En: 0.000D+00 0.529D+00 0.471D+00
|
||
|
Coeff: -0.257D+00 0.677D+00 0.580D+00
|
||
|
Gap= 0.260 Goal= None Shift= 0.000
|
||
|
RMSDP=2.86D-03 MaxDP=4.91D-02 DE= 2.24D-03 OVMax= 8.92D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -54.3964571511773 Delta-E= -0.020776579169 Rises=F Damp=F
|
||
|
DIIS: error= 6.59D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -54.3964571511773 IErMin= 4 ErrMin= 6.59D-03
|
||
|
ErrMax= 6.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-04 BMatP= 1.40D-02
|
||
|
IDIUse=3 WtCom= 9.34D-01 WtEn= 6.59D-02
|
||
|
Coeff-Com: -0.173D+00 0.328D+00 0.151D+00 0.694D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.162D+00 0.306D+00 0.141D+00 0.715D+00
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
RMSDP=3.70D-04 MaxDP=5.63D-03 DE=-2.08D-02 OVMax= 1.23D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -54.3973015473541 Delta-E= -0.000844396177 Rises=F Damp=F
|
||
|
DIIS: error= 3.70D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -54.3973015473541 IErMin= 5 ErrMin= 3.70D-03
|
||
|
ErrMax= 3.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 7.58D-04
|
||
|
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02
|
||
|
Coeff-Com: -0.600D-01 0.119D+00 0.577D-01-0.574D+00 0.146D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.577D-01 0.114D+00 0.555D-01-0.553D+00 0.144D+01
|
||
|
Gap= 0.249 Goal= None Shift= 0.000
|
||
|
RMSDP=2.09D-04 MaxDP=3.35D-03 DE=-8.44D-04 OVMax= 7.11D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -54.3975480047826 Delta-E= -0.000246457429 Rises=F Damp=F
|
||
|
DIIS: error= 1.59D-03 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -54.3975480047826 IErMin= 6 ErrMin= 1.59D-03
|
||
|
ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 1.94D-04
|
||
|
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
|
||
|
Coeff-Com: 0.217D-01-0.367D-01-0.478D-01 0.394D-01-0.721D+00 0.174D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.214D-01-0.361D-01-0.470D-01 0.388D-01-0.710D+00 0.173D+01
|
||
|
Gap= 0.247 Goal= None Shift= 0.000
|
||
|
RMSDP=2.58D-04 MaxDP=4.43D-03 DE=-2.46D-04 OVMax= 8.69D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -54.3975984549101 Delta-E= -0.000050450127 Rises=F Damp=F
|
||
|
DIIS: error= 6.27D-04 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -54.3975984549101 IErMin= 7 ErrMin= 6.27D-04
|
||
|
ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 3.55D-05
|
||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03
|
||
|
EnCoef did 100 forward-backward iterations
|
||
|
Coeff-Com: 0.971D-03-0.143D-02 0.139D-03 0.136D-01-0.147D+00 0.503D+00
|
||
|
Coeff-Com: 0.631D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.373D-01 0.000D+00 0.000D+00 0.951D-02
|
||
|
Coeff-En: 0.953D+00
|
||
|
Coeff: 0.965D-03-0.143D-02 0.372D-03 0.135D-01-0.146D+00 0.500D+00
|
||
|
Coeff: 0.633D+00
|
||
|
Gap= 0.247 Goal= None Shift= 0.000
|
||
|
RMSDP=7.91D-05 MaxDP=1.39D-03 DE=-5.05D-05 OVMax= 2.56D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -54.3976095174067 Delta-E= -0.000011062497 Rises=F Damp=F
|
||
|
DIIS: error= 2.32D-05 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -54.3976095174067 IErMin= 8 ErrMin= 2.32D-05
|
||
|
ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 5.99D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.178D-03-0.386D-03 0.159D-03 0.361D-03 0.643D-02-0.157D-01
|
||
|
Coeff-Com: -0.117D-01 0.102D+01
|
||
|
Coeff: 0.178D-03-0.386D-03 0.159D-03 0.361D-03 0.643D-02-0.157D-01
|
||
|
Coeff: -0.117D-01 0.102D+01
|
||
|
Gap= 0.247 Goal= None Shift= 0.000
|
||
|
RMSDP=1.77D-06 MaxDP=3.01D-05 DE=-1.11D-05 OVMax= 6.29D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -54.3976095280010 Delta-E= -0.000000010594 Rises=F Damp=F
|
||
|
DIIS: error= 4.96D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -54.3976095280010 IErMin= 9 ErrMin= 4.96D-06
|
||
|
ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 6.96D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.626D-05-0.998D-05 0.176D-04 0.599D-03-0.252D-02 0.768D-02
|
||
|
Coeff-Com: 0.104D-01-0.201D+00 0.119D+01
|
||
|
Coeff: 0.626D-05-0.998D-05 0.176D-04 0.599D-03-0.252D-02 0.768D-02
|
||
|
Coeff: 0.104D-01-0.201D+00 0.119D+01
|
||
|
Gap= 0.247 Goal= None Shift= 0.000
|
||
|
RMSDP=5.14D-07 MaxDP=8.65D-06 DE=-1.06D-08 OVMax= 1.80D-05
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -54.3976095285542 Delta-E= -0.000000000553 Rises=F Damp=F
|
||
|
DIIS: error= 6.64D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -54.3976095285542 IErMin=10 ErrMin= 6.64D-08
|
||
|
ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 3.40D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.339D-05 0.643D-05 0.531D-06-0.708D-04 0.241D-03-0.779D-03
|
||
|
Coeff-Com: -0.387D-03 0.132D-01-0.227D+00 0.121D+01
|
||
|
Coeff: -0.339D-05 0.643D-05 0.531D-06-0.708D-04 0.241D-03-0.779D-03
|
||
|
Coeff: -0.387D-03 0.132D-01-0.227D+00 0.121D+01
|
||
|
Gap= 0.247 Goal= None Shift= 0.000
|
||
|
RMSDP=1.33D-08 MaxDP=2.76D-07 DE=-5.53D-10 OVMax= 4.35D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -54.3976095285542 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 8.65D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=10 EnMin= -54.3976095285542 IErMin=10 ErrMin= 6.64D-08
|
||
|
ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.42D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.349D-07 0.571D-07-0.333D-07-0.558D-06 0.436D-05-0.116D-04
|
||
|
Coeff-Com: -0.181D-04 0.302D-03 0.178D-01-0.493D-01 0.103D+01
|
||
|
Coeff: -0.349D-07 0.571D-07-0.333D-07-0.558D-06 0.436D-05-0.116D-04
|
||
|
Coeff: -0.181D-04 0.302D-03 0.178D-01-0.493D-01 0.103D+01
|
||
|
Gap= 0.247 Goal= None Shift= 0.000
|
||
|
RMSDP=9.16D-09 MaxDP=1.56D-07 DE= 7.11D-15 OVMax= 3.19D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -54.3976095286 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.92D-08 -V/T= 2.0003
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 5.438314086756D+01 PE=-1.283211233264D+02 EE= 1.954037293026D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 3.7500, after 3.7500
|
||
|
Leave Link 502 at Wed Apr 3 23:40:18 2019, MaxMem= 33554432 cpu: 0.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||
|
ExpMin= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 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 1.57D-04
|
||
|
Largest core mixing into a valence orbital is 2.02D-05
|
||
|
Largest valence mixing into a core orbital is 2.54D-04
|
||
|
Largest core mixing into a valence orbital is 1.17D-04
|
||
|
Range of M.O.s used for correlation: 2 46
|
||
|
NBasis= 46 NAE= 5 NBE= 2 NFC= 1 NFV= 0
|
||
|
NROrb= 45 NOA= 4 NOB= 1 NVA= 41 NVB= 44
|
||
|
Singles contribution to E2= -0.2111628797D-02
|
||
|
Leave Link 801 at Wed Apr 3 23:40:19 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(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= 33295181
|
||
|
LASXX= 21445 LTotXX= 21445 LenRXX= 21445
|
||
|
LTotAB= 23654 MaxLAS= 277200 LenRXY= 277200
|
||
|
NonZer= 303660 LenScr= 786432 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 1085077
|
||
|
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= 1 LenV= 33295181
|
||
|
LASXX= 5722 LTotXX= 5722 LenRXX= 69300
|
||
|
LTotAB= 5217 MaxLAS= 69300 LenRXY= 5217
|
||
|
NonZer= 75915 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 795413
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.7311572116D-02 E2= -0.2987327262D-01
|
||
|
alpha-beta T2 = 0.1834928451D-01 E2= -0.6852281530D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1013476816D+01
|
||
|
E2 = -0.1005077167D+00 EUMP2 = -0.54498117245267D+02
|
||
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
||
|
E(PUHF)= -0.54397609529D+02 E(PMP2)= -0.54498117245D+02
|
||
|
Leave Link 804 at Wed Apr 3 23:40:20 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663.
|
||
|
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= 1081 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= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
MP4(R+Q)= 0.16615416D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.1319153D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0986040761
|
||
|
E3= -0.14701816D-01 EROMP3= -0.54512819061D+02
|
||
|
E4(SDQ)= -0.14019130D-02 ROMP4(SDQ)= -0.54514220975D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.98565465E-01 E(Corr)= -54.496174994
|
||
|
NORM(A)= 0.10128248D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 8.6269861D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1007669891
|
||
|
DE(Corr)= -0.11297702 E(CORR)= -54.510586549 Delta=-1.44D-02
|
||
|
NORM(A)= 0.10135202D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 7.6553433D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1112018013
|
||
|
DE(Corr)= -0.11337375 E(CORR)= -54.510983277 Delta=-3.97D-04
|
||
|
NORM(A)= 0.10175120D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 2.6843238D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1178714503
|
||
|
DE(Corr)= -0.11547558 E(CORR)= -54.513085108 Delta=-2.10D-03
|
||
|
NORM(A)= 0.10205407D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 6.2627075D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1185080069
|
||
|
DE(Corr)= -0.11682332 E(CORR)= -54.514432845 Delta=-1.35D-03
|
||
|
NORM(A)= 0.10208481D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 9.3547307D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1165630434
|
||
|
DE(Corr)= -0.11695105 E(CORR)= -54.514560580 Delta=-1.28D-04
|
||
|
NORM(A)= 0.10199383D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.1602949D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1165807683
|
||
|
DE(Corr)= -0.11657173 E(CORR)= -54.514181260 Delta= 3.79D-04
|
||
|
NORM(A)= 0.10199487D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 4.3094366D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1165741663
|
||
|
DE(Corr)= -0.11657571 E(CORR)= -54.514185235 Delta=-3.98D-06
|
||
|
NORM(A)= 0.10199453D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 4.9508869D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1165742682
|
||
|
DE(Corr)= -0.11657427 E(CORR)= -54.514183794 Delta= 1.44D-06
|
||
|
NORM(A)= 0.10199453D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.4327264D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1165742656
|
||
|
DE(Corr)= -0.11657427 E(CORR)= -54.514183794 Delta= 1.53D-10
|
||
|
NORM(A)= 0.10199453D+01
|
||
|
CI/CC converged in 10 iterations to DelEn= 1.53D-10 Conv= 1.00D-07 ErrA1= 1.43D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.05D-02
|
||
|
Time for triples= 5.62 seconds.
|
||
|
T4(CCSD)= -0.25993527D-02
|
||
|
T5(CCSD)= 0.45209054D-05
|
||
|
CCSD(T)= -0.54516778625D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Apr 3 23:40:38 2019, MaxMem= 33554432 cpu: 8.3
|
||
|
(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)
|
||
|
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (T2G)
|
||
|
(EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (A2U)
|
||
|
(?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
|
||
|
(T1U) (T1U) (?A) (?A) (?A) (?A) (?A) (?A) (A2U)
|
||
|
(EG) (EG) (T2G) (T2G) (T2G) (A1G)
|
||
|
The electronic state is 4-A1G.
|
||
|
Alpha occ. eigenvalues -- -15.67431 -1.15187 -0.56755 -0.56755 -0.56755
|
||
|
Alpha virt. eigenvalues -- 0.12058 0.12987 0.12987 0.12987 0.44868
|
||
|
Alpha virt. eigenvalues -- 0.44868 0.44868 0.44868 0.44868 0.72775
|
||
|
Alpha virt. eigenvalues -- 0.72775 0.72775 0.96324 1.47810 1.47810
|
||
|
Alpha virt. eigenvalues -- 1.47810 1.47810 1.47810 1.47810 1.47810
|
||
|
Alpha virt. eigenvalues -- 1.49104 1.49104 1.49104 1.49104 1.49104
|
||
|
Alpha virt. eigenvalues -- 3.27577 3.27577 3.27577 4.82858 4.82858
|
||
|
Alpha virt. eigenvalues -- 4.82858 4.82858 4.82858 4.82858 4.82858
|
||
|
Alpha virt. eigenvalues -- 4.97739 4.97739 4.97739 4.97739 4.97739
|
||
|
Alpha virt. eigenvalues -- 6.28674
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -15.67431 -1.15187 -0.56755 -0.56755 -0.56755
|
||
|
1 1 N 1S 0.97847 -0.21512 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00923 0.56164 0.00000 0.00000 0.00000
|
||
|
3 3S 0.04129 0.15190 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00319 0.38065 0.00000 0.00000 0.00000
|
||
|
5 5S -0.00089 0.00616 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.36793 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.36793 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.36793
|
||
|
9 7PX 0.00000 0.00000 0.50099 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.50099 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.50099
|
||
|
12 8PX 0.00000 0.00000 0.32730 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.32730 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.32730
|
||
|
15 9PX 0.00000 0.00000 0.01552 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.01552 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.01552
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V
|
||
|
Eigenvalues -- 0.12058 0.12987 0.12987 0.12987 0.44868
|
||
|
1 1 N 1S 0.07502 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.04276 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.04592 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.97203 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 1.57149 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.08760 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.08760 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.08760 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.04250 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.04250 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.04250 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.42012 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.42012 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.42012 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 1.19853 0.00000
|
||
|
16 9PY 0.00000 0.00000 1.19853 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.19853 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03934
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.11500
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 1.05935
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(T2G)--V (EG)--V (T2G)--V (EG)--V (T1U)--V
|
||
|
Eigenvalues -- 0.44868 0.44868 0.44868 0.44868 0.72775
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.23181
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.86279
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.61840
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.64329
|
||
|
18 10D 0 0.00000 0.03631 0.00000 -0.01512 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.03934 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.01512 0.00000 0.03631 0.00000
|
||
|
22 10D-2 0.03934 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.10617 0.00000 0.04420 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.11500 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.04420 0.00000 -0.10617 0.00000
|
||
|
27 11D-2 -0.11500 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.97799 0.00000 -0.40713 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 1.05935 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.40713 0.00000 0.97799 0.00000
|
||
|
32 12D-2 1.05935 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(T1U)--V (T1U)--V (A1G)--V V V
|
||
|
Eigenvalues -- 0.72775 0.72775 0.96324 1.47810 1.47810
|
||
|
1 1 N 1S 0.00000 0.00000 0.02913 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -1.57432 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.34434 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 2.71198 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.12426 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.23181 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.23181 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.86279 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.86279 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 1.61840 0.00000 0.00000 0.00000
|
||
|
13 8PY 1.61840 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.64329 0.00000 0.00000 0.00000
|
||
|
16 9PY -0.64329 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00148 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.11167
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.11501 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.02755
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.01357 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.02462
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 1.05524 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.25273
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V (A2U)--V V V V
|
||
|
Eigenvalues -- 1.47810 1.47810 1.47810 1.47810 1.47810
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.11501 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02755
|
||
|
35 13F-1 0.00119 0.00000 0.00000 -0.11501 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.00148 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.11502 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.11167
|
||
|
39 13F-3 -0.11501 0.00000 0.00000 -0.00119 0.00000
|
||
|
40 14F 0 0.00000 0.00000 1.05524 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.25273
|
||
|
42 14F-1 -0.01091 0.00000 0.00000 1.05527 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.01357 0.00000 0.00000
|
||
|
44 14F-2 0.00000 1.05533 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.02462
|
||
|
46 14F-3 1.05527 0.00000 0.00000 0.01091 0.00000
|
||
|
26 27 28 29 30
|
||
|
(EG)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 1.49104 1.49104 1.49104 1.49104 1.49104
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00038 -0.00637 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.00639 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00639 0.00000
|
||
|
21 10D+2 -0.00637 0.00038 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00639
|
||
|
23 11D 0 0.07311 1.23322 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 1.23539 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 1.23539 0.00000
|
||
|
26 11D+2 1.23322 -0.07311 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.23539
|
||
|
28 12D 0 -0.03856 -0.65043 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -0.65157 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.65157 0.00000
|
||
|
31 12D+2 -0.65043 0.03856 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.65157
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(T1U)--V (T1U)--V (T1U)--V V V
|
||
|
Eigenvalues -- 3.27577 3.27577 3.27577 4.82858 4.82858
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 -1.27210 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -1.27210 0.00000 0.00000
|
||
|
8 6PZ -1.27210 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 1.57929 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 1.57929 0.00000 0.00000
|
||
|
11 7PZ 1.57929 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.85099 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.85099 0.00000 0.00000
|
||
|
14 8PZ -0.85099 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.26066 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.26066 0.00000 0.00000
|
||
|
17 9PZ 0.26066 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 1.14654 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 1.16661
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.22042 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.04653
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.50328 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.51209
|
||
|
43 14F+2 0.00000 0.00000 0.00000 -0.09676 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.02043
|
||
|
36 37 38 39 40
|
||
|
V V V V (A2U)--V
|
||
|
Eigenvalues -- 4.82858 4.82858 4.82858 4.82858 4.82858
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.22042 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 1.13192 0.00000 0.28619 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.04653 0.00000 0.00000
|
||
|
36 13F+2 1.14654 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 1.16754
|
||
|
38 13F+3 0.00000 -0.28619 0.00000 1.13192 0.00000
|
||
|
39 13F-3 0.00000 0.00000 1.16661 0.00000 0.00000
|
||
|
40 14F 0 0.09676 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.49686 0.00000 -0.12563 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.02043 0.00000 0.00000
|
||
|
43 14F+2 -0.50328 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.51250
|
||
|
45 14F+3 0.00000 0.12563 0.00000 -0.49686 0.00000
|
||
|
46 14F-3 0.00000 0.00000 -0.51209 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(EG)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 4.97739 4.97739 4.97739 4.97739 4.97739
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 1.14626 0.39200 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.21143
|
||
|
20 10D-1 0.00000 0.00000 0.00000 1.21143 0.00000
|
||
|
21 10D+2 -0.39200 1.14626 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 1.21143 0.00000 0.00000
|
||
|
23 11D 0 -0.77038 -0.26346 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.81419
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.81419 0.00000
|
||
|
26 11D+2 0.26346 -0.77038 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.81419 0.00000 0.00000
|
||
|
28 12D 0 0.27645 0.09454 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.29216
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.29216 0.00000
|
||
|
31 12D+2 -0.09454 0.27645 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.29216 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
(A1G)--V
|
||
|
Eigenvalues -- 6.28674
|
||
|
1 1 N 1S 1.25869
|
||
|
2 2S 3.30675
|
||
|
3 3S -2.50512
|
||
|
4 4S -2.13882
|
||
|
5 5S 0.67005
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000
|
||
|
8 6PZ 0.00000
|
||
|
9 7PX 0.00000
|
||
|
10 7PY 0.00000
|
||
|
11 7PZ 0.00000
|
||
|
12 8PX 0.00000
|
||
|
13 8PY 0.00000
|
||
|
14 8PZ 0.00000
|
||
|
15 9PX 0.00000
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000
|
||
|
18 10D 0 0.00000
|
||
|
19 10D+1 0.00000
|
||
|
20 10D-1 0.00000
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000
|
||
|
23 11D 0 0.00000
|
||
|
24 11D+1 0.00000
|
||
|
25 11D-1 0.00000
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000
|
||
|
28 12D 0 0.00000
|
||
|
29 12D+1 0.00000
|
||
|
30 12D-1 0.00000
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000
|
||
|
33 13F 0 0.00000
|
||
|
34 13F+1 0.00000
|
||
|
35 13F-1 0.00000
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000
|
||
|
38 13F+3 0.00000
|
||
|
39 13F-3 0.00000
|
||
|
40 14F 0 0.00000
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000
|
||
|
43 14F+2 0.00000
|
||
|
44 14F-2 0.00000
|
||
|
45 14F+3 0.00000
|
||
|
46 14F-3 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.00367
|
||
|
2 2S -0.12985 0.31552
|
||
|
3 3S 0.00772 0.08493 0.02478
|
||
|
4 4S -0.07876 0.21376 0.05795 0.14490
|
||
|
5 5S -0.00220 0.00347 0.00090 0.00234 0.00004
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.13537
|
||
|
7 6PY 0.00000 0.13537
|
||
|
8 6PZ 0.00000 0.00000 0.13537
|
||
|
9 7PX 0.18433 0.00000 0.00000 0.25099
|
||
|
10 7PY 0.00000 0.18433 0.00000 0.00000 0.25099
|
||
|
11 7PZ 0.00000 0.00000 0.18433 0.00000 0.00000
|
||
|
12 8PX 0.12042 0.00000 0.00000 0.16397 0.00000
|
||
|
13 8PY 0.00000 0.12042 0.00000 0.00000 0.16397
|
||
|
14 8PZ 0.00000 0.00000 0.12042 0.00000 0.00000
|
||
|
15 9PX 0.00571 0.00000 0.00000 0.00777 0.00000
|
||
|
16 9PY 0.00000 0.00571 0.00000 0.00000 0.00777
|
||
|
17 9PZ 0.00000 0.00000 0.00571 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.25099
|
||
|
12 8PX 0.00000 0.10713
|
||
|
13 8PY 0.00000 0.00000 0.10713
|
||
|
14 8PZ 0.16397 0.00000 0.00000 0.10713
|
||
|
15 9PX 0.00000 0.00508 0.00000 0.00000 0.00024
|
||
|
16 9PY 0.00000 0.00000 0.00508 0.00000 0.00000
|
||
|
17 9PZ 0.00777 0.00000 0.00000 0.00508 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00024
|
||
|
17 9PZ 0.00000 0.00024
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 14F-3 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.00367
|
||
|
2 2S -0.12985 0.31552
|
||
|
3 3S 0.00772 0.08493 0.02478
|
||
|
4 4S -0.07876 0.21376 0.05795 0.14490
|
||
|
5 5S -0.00220 0.00347 0.00090 0.00234 0.00004
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00000
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 14F-3 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 2.00735
|
||
|
2 2S -0.02665 0.63104
|
||
|
3 3S 0.00810 0.12882 0.04956
|
||
|
4 4S -0.02322 0.35559 0.06119 0.28981
|
||
|
5 5S -0.00028 0.00334 0.00046 0.00373 0.00008
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.13537
|
||
|
7 6PY 0.00000 0.13537
|
||
|
8 6PZ 0.00000 0.00000 0.13537
|
||
|
9 7PX 0.11234 0.00000 0.00000 0.25099
|
||
|
10 7PY 0.00000 0.11234 0.00000 0.00000 0.25099
|
||
|
11 7PZ 0.00000 0.00000 0.11234 0.00000 0.00000
|
||
|
12 8PX 0.02616 0.00000 0.00000 0.10943 0.00000
|
||
|
13 8PY 0.00000 0.02616 0.00000 0.00000 0.10943
|
||
|
14 8PZ 0.00000 0.00000 0.02616 0.00000 0.00000
|
||
|
15 9PX 0.00030 0.00000 0.00000 0.00172 0.00000
|
||
|
16 9PY 0.00000 0.00030 0.00000 0.00000 0.00172
|
||
|
17 9PZ 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.25099
|
||
|
12 8PX 0.00000 0.10713
|
||
|
13 8PY 0.00000 0.00000 0.10713
|
||
|
14 8PZ 0.10943 0.00000 0.00000 0.10713
|
||
|
15 9PX 0.00000 0.00319 0.00000 0.00000 0.00024
|
||
|
16 9PY 0.00000 0.00000 0.00319 0.00000 0.00000
|
||
|
17 9PZ 0.00172 0.00000 0.00000 0.00319 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00024
|
||
|
17 9PZ 0.00000 0.00024
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 14F-3 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 N 1S 1.96530 0.98265 0.98265 0.00000
|
||
|
2 2S 1.09214 0.54607 0.54607 0.00000
|
||
|
3 3S 0.24813 0.12407 0.12407 0.00000
|
||
|
4 4S 0.68710 0.34355 0.34355 0.00000
|
||
|
5 5S 0.00732 0.00366 0.00366 0.00000
|
||
|
6 6PX 0.27417 0.27417 0.00000 0.27417
|
||
|
7 6PY 0.27417 0.27417 0.00000 0.27417
|
||
|
8 6PZ 0.27417 0.27417 0.00000 0.27417
|
||
|
9 7PX 0.47447 0.47447 0.00000 0.47447
|
||
|
10 7PY 0.47447 0.47447 0.00000 0.47447
|
||
|
11 7PZ 0.47447 0.47447 0.00000 0.47447
|
||
|
12 8PX 0.24590 0.24590 0.00000 0.24590
|
||
|
13 8PY 0.24590 0.24590 0.00000 0.24590
|
||
|
14 8PZ 0.24590 0.24590 0.00000 0.24590
|
||
|
15 9PX 0.00545 0.00545 0.00000 0.00545
|
||
|
16 9PY 0.00545 0.00545 0.00000 0.00545
|
||
|
17 9PZ 0.00545 0.00545 0.00000 0.00545
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 N 7.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 N 3.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 N 0.000000 3.000000
|
||
|
Sum of Mulliken charges = 0.00000 3.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 N 0.000000 3.000000
|
||
|
Electronic spatial extent (au): <R**2>= 12.1157
|
||
|
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= -5.4320 YY= -5.4320 ZZ= -5.4320
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||
|
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= -4.8163 YYYY= -4.8163 ZZZZ= -4.8163 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -1.6054 XXZZ= -1.6054 YYZZ= -1.6054
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-1.283211244727D+02 KE= 5.438314086756D+01
|
||
|
Symmetry AG KE= 4.876584820102D+01
|
||
|
Symmetry B1G KE= 4.245672367111D-61
|
||
|
Symmetry B2G KE= 3.969174040717D-61
|
||
|
Symmetry B3G KE= 3.641994750267D-61
|
||
|
Symmetry AU KE= 1.146873185737D-61
|
||
|
Symmetry B1U KE= 1.872430888848D+00
|
||
|
Symmetry B2U KE= 1.872430888848D+00
|
||
|
Symmetry B3U KE= 1.872430888848D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -15.674305 22.152437
|
||
|
2 (A1G)--O -1.151870 2.230487
|
||
|
3 (T1U)--O -0.567555 1.872431
|
||
|
4 (T1U)--O -0.567555 1.872431
|
||
|
5 (T1U)--O -0.567555 1.872431
|
||
|
6 (A1G)--V 0.120580 0.314654
|
||
|
7 (T1U)--V 0.129871 0.210050
|
||
|
8 (T1U)--V 0.129871 0.210050
|
||
|
9 (T1U)--V 0.129871 0.210050
|
||
|
10 (T2G)--V 0.448682 0.507728
|
||
|
11 (T2G)--V 0.448682 0.507728
|
||
|
12 (EG)--V 0.448682 0.507728
|
||
|
13 (T2G)--V 0.448682 0.507728
|
||
|
14 (EG)--V 0.448682 0.507728
|
||
|
15 (T1U)--V 0.727749 1.511531
|
||
|
16 (T1U)--V 0.727749 1.511531
|
||
|
17 (T1U)--V 0.727749 1.511531
|
||
|
18 (A1G)--V 0.963240 2.318360
|
||
|
19 V 1.478099 1.577357
|
||
|
20 V 1.478099 1.577357
|
||
|
21 V 1.478099 1.577357
|
||
|
22 (A2U)--V 1.478099 1.577357
|
||
|
23 V 1.478099 1.577357
|
||
|
24 V 1.478099 1.577357
|
||
|
25 V 1.478099 1.577357
|
||
|
26 (EG)--V 1.491040 1.955371
|
||
|
27 (EG)--V 1.491040 1.955371
|
||
|
28 (T2G)--V 1.491040 1.955371
|
||
|
29 (T2G)--V 1.491040 1.955371
|
||
|
30 (T2G)--V 1.491040 1.955371
|
||
|
31 (T1U)--V 3.275768 7.351513
|
||
|
32 (T1U)--V 3.275768 7.351513
|
||
|
33 (T1U)--V 3.275768 7.351513
|
||
|
34 V 4.828583 5.596910
|
||
|
35 V 4.828583 5.596910
|
||
|
36 V 4.828583 5.596910
|
||
|
37 V 4.828583 5.596910
|
||
|
38 V 4.828583 5.596910
|
||
|
39 V 4.828583 5.596910
|
||
|
40 (A2U)--V 4.828583 5.596910
|
||
|
41 (EG)--V 4.977392 6.867375
|
||
|
42 (EG)--V 4.977392 6.867375
|
||
|
43 (T2G)--V 4.977392 6.867375
|
||
|
44 (T2G)--V 4.977392 6.867375
|
||
|
45 (T2G)--V 4.977392 6.867375
|
||
|
46 (A1G)--V 6.286737 19.782785
|
||
|
Total kinetic energy from orbitals= 6.000043353411D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Apr 3 23:40:38 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\N1(4)\LOOS\03-Apr-20
|
||
|
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,4\N\\Version=ES
|
||
|
64L-G09RevD.01\State=4-A1G\HF=-54.3976095\MP2=-54.4981172\MP3=-54.5128
|
||
|
191\PUHF=-54.3976095\PMP2-0=-54.4981172\MP4SDQ=-54.514221\CCSD=-54.514
|
||
|
1838\CCSD(T)=-54.5167786\RMSD=9.157e-09\PG=OH [O(N1)]\\@
|
||
|
|
||
|
|
||
|
THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS.
|
||
|
-- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D.
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds.
|
||
|
File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Apr 3 23:40:38 2019.
|