2046 lines
123 KiB
Plaintext
2046 lines
123 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=N2.inp
|
||
|
Output=N2.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-108610.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 108611.
|
||
|
|
||
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||
|
Gaussian, Inc. All Rights Reserved.
|
||
|
|
||
|
This is part of the Gaussian(R) 09 program. It is based on
|
||
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
||
|
Carnegie Mellon University). Gaussian is a federally registered
|
||
|
trademark of Gaussian, Inc.
|
||
|
|
||
|
This software contains proprietary and confidential information,
|
||
|
including trade secrets, belonging to Gaussian, Inc.
|
||
|
|
||
|
This software is provided under written license and may be
|
||
|
used, copied, transmitted, or stored only in accord with that
|
||
|
written license.
|
||
|
|
||
|
The following legend is applicable only to US Government
|
||
|
contracts under FAR:
|
||
|
|
||
|
RESTRICTED RIGHTS LEGEND
|
||
|
|
||
|
Use, reproduction and disclosure by the US Government is
|
||
|
subject to restrictions as set forth in subparagraphs (a)
|
||
|
and (c) of the Commercial Computer Software - Restricted
|
||
|
Rights clause in FAR 52.227-19.
|
||
|
|
||
|
Gaussian, Inc.
|
||
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
Warning -- This program may not be used in any manner that
|
||
|
competes with the business of Gaussian, Inc. or will provide
|
||
|
assistance to any competitor of Gaussian, Inc. The licensee
|
||
|
of this program is prohibited from giving any competitor of
|
||
|
Gaussian, Inc. access to this program. By using this program,
|
||
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||
|
business of creating and licensing software in the field of
|
||
|
computational chemistry and represents and warrants to the
|
||
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
||
|
it will not use this program in any manner prohibited above.
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
|
||
|
Cite this work as:
|
||
|
Gaussian 09, Revision D.01,
|
||
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||
|
|
||
|
******************************************
|
||
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||
|
4-Apr-2019
|
||
|
******************************************
|
||
|
%nproc=24
|
||
|
Will use up to 24 processors via shared memory.
|
||
|
%mem=100GB
|
||
|
-----------------------------------------
|
||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||
|
-----------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||
|
4//1;
|
||
|
5/5=2,38=5/2;
|
||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||
|
9/5=7,14=2/13;
|
||
|
6/7=3/1;
|
||
|
99/5=1,9=1/99;
|
||
|
Leave Link 1 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 2.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 1
|
||
|
N
|
||
|
N 1 NN
|
||
|
Variables:
|
||
|
NN 1.09879
|
||
|
|
||
|
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||
|
NMic= 0 NMicF= 0.
|
||
|
Isotopes and Nuclear Properties:
|
||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||
|
in nuclear magnetons)
|
||
|
|
||
|
Atom 1 2
|
||
|
IAtWgt= 14 14
|
||
|
AtmWgt= 14.0030740 14.0030740
|
||
|
NucSpn= 2 2
|
||
|
AtZEff= 0.0000000 0.0000000
|
||
|
NQMom= 2.0440000 2.0440000
|
||
|
NMagM= 0.4037610 0.4037610
|
||
|
AtZNuc= 7.0000000 7.0000000
|
||
|
Leave Link 101 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 1.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||
|
Input orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 7 0 0.000000 0.000000 0.000000
|
||
|
2 7 0 0.000000 0.000000 1.098792
|
||
|
---------------------------------------------------------------------
|
||
|
Stoichiometry N2
|
||
|
Framework group D*H[C*(N.N)]
|
||
|
Deg. of freedom 1
|
||
|
Full point group D*H NOp 8
|
||
|
Largest Abelian subgroup D2H NOp 8
|
||
|
Largest concise Abelian subgroup C2 NOp 2
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 7 0 0.000000 0.000000 0.549396
|
||
|
2 7 0 0.000000 0.000000 -0.549396
|
||
|
---------------------------------------------------------------------
|
||
|
Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039
|
||
|
Leave Link 202 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 4 primitive shells out of 50 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530
|
||
|
0.9046000000D+04 0.7017087426D-03
|
||
|
0.1357000000D+04 0.5402998803D-02
|
||
|
0.3093000000D+03 0.2747295103D-01
|
||
|
0.8773000000D+02 0.1035145797D+00
|
||
|
0.2856000000D+02 0.2795865786D+00
|
||
|
0.1021000000D+02 0.4513172405D+00
|
||
|
0.3838000000D+01 0.2806268749D+00
|
||
|
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530
|
||
|
0.9046000000D+04 0.7774467966D-05
|
||
|
0.3093000000D+03 0.3007420716D-03
|
||
|
0.8773000000D+02 -0.2800165487D-02
|
||
|
0.2856000000D+02 -0.9897085049D-02
|
||
|
0.1021000000D+02 -0.1143311135D+00
|
||
|
0.3838000000D+01 -0.1181623826D+00
|
||
|
0.7466000000D+00 0.1097868854D+01
|
||
|
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530
|
||
|
0.2248000000D+00 0.1000000000D+01
|
||
|
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530
|
||
|
0.6124000000D-01 0.1000000000D+01
|
||
|
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.038207789530
|
||
|
0.1355000000D+02 0.5890567677D-01
|
||
|
0.2917000000D+01 0.3204611067D+00
|
||
|
0.7973000000D+00 0.7530420618D+00
|
||
|
Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.038207789530
|
||
|
0.2185000000D+00 0.1000000000D+01
|
||
|
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.038207789530
|
||
|
0.5611000000D-01 0.1000000000D+01
|
||
|
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.038207789530
|
||
|
0.8170000000D+00 0.1000000000D+01
|
||
|
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.038207789530
|
||
|
0.2300000000D+00 0.1000000000D+01
|
||
|
Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.038207789530
|
||
|
0.9046000000D+04 0.7017087426D-03
|
||
|
0.1357000000D+04 0.5402998803D-02
|
||
|
0.3093000000D+03 0.2747295103D-01
|
||
|
0.8773000000D+02 0.1035145797D+00
|
||
|
0.2856000000D+02 0.2795865786D+00
|
||
|
0.1021000000D+02 0.4513172405D+00
|
||
|
0.3838000000D+01 0.2806268749D+00
|
||
|
Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.038207789530
|
||
|
0.9046000000D+04 0.7774467966D-05
|
||
|
0.3093000000D+03 0.3007420716D-03
|
||
|
0.8773000000D+02 -0.2800165487D-02
|
||
|
0.2856000000D+02 -0.9897085049D-02
|
||
|
0.1021000000D+02 -0.1143311135D+00
|
||
|
0.3838000000D+01 -0.1181623826D+00
|
||
|
0.7466000000D+00 0.1097868854D+01
|
||
|
Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.038207789530
|
||
|
0.2248000000D+00 0.1000000000D+01
|
||
|
Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.038207789530
|
||
|
0.6124000000D-01 0.1000000000D+01
|
||
|
Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.038207789530
|
||
|
0.1355000000D+02 0.5890567677D-01
|
||
|
0.2917000000D+01 0.3204611067D+00
|
||
|
0.7973000000D+00 0.7530420618D+00
|
||
|
Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.038207789530
|
||
|
0.2185000000D+00 0.1000000000D+01
|
||
|
Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.038207789530
|
||
|
0.5611000000D-01 0.1000000000D+01
|
||
|
Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.038207789530
|
||
|
0.8170000000D+00 0.1000000000D+01
|
||
|
Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.038207789530
|
||
|
0.2300000000D+00 0.1000000000D+01
|
||
|
There are 13 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
||
|
There are 5 symmetry adapted cartesian basis functions of B2G symmetry.
|
||
|
There are 5 symmetry adapted cartesian basis functions of B3G symmetry.
|
||
|
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 13 symmetry adapted cartesian basis functions of B1U symmetry.
|
||
|
There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
|
||
|
There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
|
||
|
There are 11 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 2 symmetry adapted basis functions of B1G symmetry.
|
||
|
There are 5 symmetry adapted basis functions of B2G symmetry.
|
||
|
There are 5 symmetry adapted basis functions of B3G symmetry.
|
||
|
There are 2 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 11 symmetry adapted basis functions of B1U symmetry.
|
||
|
There are 5 symmetry adapted basis functions of B2U symmetry.
|
||
|
There are 5 symmetry adapted basis functions of B3U symmetry.
|
||
|
46 basis functions, 86 primitive gaussians, 50 cartesian basis functions
|
||
|
7 alpha electrons 7 beta electrons
|
||
|
nuclear repulsion energy 23.5983588710 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 1.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 46 RedAO= T EigKep= 2.44D-04 NBF= 11 2 5 5 2 11 5 5
|
||
|
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5
|
||
|
Leave Link 302 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 3.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 5.61D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -108.919984791005
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
|
||
|
Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
|
||
|
(PIG) (SGU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU)
|
||
|
(DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG)
|
||
|
(SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG)
|
||
|
(DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU)
|
||
|
The electronic state of the initial guess is 1-SGG.
|
||
|
Leave Link 401 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 3.6
|
||
|
(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=1458135.
|
||
|
IVT= 27818 IEndB= 27818 NGot= 13421772800 MDV= 13421584109
|
||
|
LenX= 13421584109 LenY= 13421581168
|
||
|
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= -108.941634700182
|
||
|
DIIS: error= 3.81D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -108.941634700182 IErMin= 1 ErrMin= 3.81D-02
|
||
|
ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-02 BMatP= 4.41D-02
|
||
|
IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.716 Goal= None Shift= 0.000
|
||
|
GapD= 0.716 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=6.04D-03 MaxDP=9.72D-02 OVMax= 3.89D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -108.959649317799 Delta-E= -0.018014617618 Rises=F Damp=F
|
||
|
DIIS: error= 3.92D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -108.959649317799 IErMin= 2 ErrMin= 3.92D-03
|
||
|
ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-04 BMatP= 4.41D-02
|
||
|
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02
|
||
|
Coeff-Com: -0.535D-01 0.105D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.514D-01 0.105D+01
|
||
|
Gap= 0.729 Goal= None Shift= 0.000
|
||
|
RMSDP=1.35D-03 MaxDP=1.70D-02 DE=-1.80D-02 OVMax= 1.18D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -108.960436515513 Delta-E= -0.000787197714 Rises=F Damp=F
|
||
|
DIIS: error= 1.31D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -108.960436515513 IErMin= 3 ErrMin= 1.31D-03
|
||
|
ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-05 BMatP= 7.71D-04
|
||
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
|
||
|
Coeff-Com: -0.156D-01 0.934D-01 0.922D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.154D-01 0.922D-01 0.923D+00
|
||
|
Gap= 0.719 Goal= None Shift= 0.000
|
||
|
RMSDP=3.39D-04 MaxDP=6.04D-03 DE=-7.87D-04 OVMax= 2.46D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -108.960497099065 Delta-E= -0.000060583552 Rises=F Damp=F
|
||
|
DIIS: error= 2.94D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -108.960497099065 IErMin= 4 ErrMin= 2.94D-04
|
||
|
ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 4.41D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
|
||
|
Coeff-Com: 0.486D-02-0.720D-01-0.183D+00 0.125D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.485D-02-0.718D-01-0.183D+00 0.125D+01
|
||
|
Gap= 0.719 Goal= None Shift= 0.000
|
||
|
RMSDP=1.38D-04 MaxDP=1.50D-03 DE=-6.06D-05 OVMax= 1.42D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -108.960503097389 Delta-E= -0.000005998324 Rises=F Damp=F
|
||
|
DIIS: error= 3.38D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -108.960503097389 IErMin= 5 ErrMin= 3.38D-05
|
||
|
ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 3.05D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.322D-03 0.583D-02 0.100D-01-0.127D+00 0.111D+01
|
||
|
Coeff: -0.322D-03 0.583D-02 0.100D-01-0.127D+00 0.111D+01
|
||
|
Gap= 0.719 Goal= None Shift= 0.000
|
||
|
RMSDP=6.17D-06 MaxDP=8.61D-05 DE=-6.00D-06 OVMax= 1.17D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -108.960503141826 Delta-E= -0.000000044437 Rises=F Damp=F
|
||
|
DIIS: error= 6.49D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -108.960503141826 IErMin= 6 ErrMin= 6.49D-06
|
||
|
ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.93D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.346D-04 0.587D-03 0.189D-02-0.917D-02-0.171D+00 0.118D+01
|
||
|
Coeff: -0.346D-04 0.587D-03 0.189D-02-0.917D-02-0.171D+00 0.118D+01
|
||
|
Gap= 0.719 Goal= None Shift= 0.000
|
||
|
RMSDP=8.07D-07 MaxDP=7.93D-06 DE=-4.44D-08 OVMax= 2.09D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -108.960503143077 Delta-E= -0.000000001251 Rises=F Damp=F
|
||
|
DIIS: error= 5.90D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -108.960503143077 IErMin= 7 ErrMin= 5.90D-07
|
||
|
ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 5.76D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.128D-04-0.223D-03-0.573D-03 0.373D-02 0.330D-01-0.289D+00
|
||
|
Coeff-Com: 0.125D+01
|
||
|
Coeff: 0.128D-04-0.223D-03-0.573D-03 0.373D-02 0.330D-01-0.289D+00
|
||
|
Coeff: 0.125D+01
|
||
|
Gap= 0.719 Goal= None Shift= 0.000
|
||
|
RMSDP=1.07D-07 MaxDP=1.89D-06 DE=-1.25D-09 OVMax= 1.52D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -108.960503143085 Delta-E= -0.000000000008 Rises=F Damp=F
|
||
|
DIIS: error= 8.47D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -108.960503143085 IErMin= 8 ErrMin= 8.47D-08
|
||
|
ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-14 BMatP= 4.20D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.220D-05 0.397D-04 0.105D-03-0.704D-03-0.448D-02 0.448D-01
|
||
|
Coeff-Com: -0.287D+00 0.125D+01
|
||
|
Coeff: -0.220D-05 0.397D-04 0.105D-03-0.704D-03-0.448D-02 0.448D-01
|
||
|
Coeff: -0.287D+00 0.125D+01
|
||
|
Gap= 0.719 Goal= None Shift= 0.000
|
||
|
RMSDP=1.25D-08 MaxDP=1.67D-07 DE=-8.41D-12 OVMax= 2.25D-07
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -108.960503143085 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 3.06D-09 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -108.960503143085 IErMin= 9 ErrMin= 3.06D-09
|
||
|
ErrMax= 3.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-16 BMatP= 7.02D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.337D-06-0.610D-05-0.166D-04 0.112D-03 0.549D-03-0.602D-02
|
||
|
Coeff-Com: 0.437D-01-0.236D+00 0.120D+01
|
||
|
Coeff: 0.337D-06-0.610D-05-0.166D-04 0.112D-03 0.549D-03-0.602D-02
|
||
|
Coeff: 0.437D-01-0.236D+00 0.120D+01
|
||
|
Gap= 0.719 Goal= None Shift= 0.000
|
||
|
RMSDP=2.89D-09 MaxDP=5.68D-08 DE=-1.71D-13 OVMax= 1.72D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -108.960503143 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.29D-08 -V/T= 2.0028
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.086509561964D+02 PE=-3.027317426932D+02 EE= 6.152192448272D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 8.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 5.61D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.23D-04
|
||
|
Largest core mixing into a valence orbital is 6.32D-05
|
||
|
Largest valence mixing into a core orbital is 1.23D-04
|
||
|
Largest core mixing into a valence orbital is 6.32D-05
|
||
|
Range of M.O.s used for correlation: 3 46
|
||
|
NBasis= 46 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
||
|
NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.30903917D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.30903917D+02
|
||
|
|
||
|
Singles contribution to E2= -0.2182003850D-17
|
||
|
Leave Link 801 at Thu Apr 4 19:09:16 2019, MaxMem= 13421772800 cpu: 3.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 5 LenV= 13421562785
|
||
|
LASXX= 25106 LTotXX= 25106 LenRXX= 52852
|
||
|
LTotAB= 27746 MaxLAS= 160160 LenRXY= 0
|
||
|
NonZer= 77958 LenScr= 720896 LnRSAI= 160160
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1654804
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 5 LenV= 13421562785
|
||
|
LASXX= 25106 LTotXX= 25106 LenRXX= 46804
|
||
|
LTotAB= 21698 MaxLAS= 160160 LenRXY= 0
|
||
|
NonZer= 71910 LenScr= 720896 LnRSAI= 160160
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1648756
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
(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 = 0.1520106054D-01 E2= -0.4233121841D-01
|
||
|
alpha-beta T2 = 0.8294772083D-01 E2= -0.2328656730D+00
|
||
|
beta-beta T2 = 0.1520106054D-01 E2= -0.4233121841D-01
|
||
|
ANorm= 0.1055153942D+01
|
||
|
E2 = -0.3175281098D+00 EUMP2 = -0.10927803125288D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.10896050314D+03 E(PMP2)= -0.10927803125D+03
|
||
|
Leave Link 804 at Thu Apr 4 19:09:16 2019, MaxMem= 13421772800 cpu: 4.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 2 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=1410927.
|
||
|
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= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
MP4(R+Q)= 0.20220004D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.0420476D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3108724379
|
||
|
E3= 0.47761671D-02 EROMP3= -0.10927325509D+03
|
||
|
E4(SDQ)= -0.85654216D-02 ROMP4(SDQ)= -0.10928182051D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.31072994 E(Corr)= -109.27123309
|
||
|
NORM(A)= 0.10524403D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.9022785D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3099261545
|
||
|
DE(Corr)= -0.30577993 E(CORR)= -109.26628307 Delta= 4.95D-03
|
||
|
NORM(A)= 0.10518876D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.2226137D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3169209080
|
||
|
DE(Corr)= -0.30808753 E(CORR)= -109.26859067 Delta=-2.31D-03
|
||
|
NORM(A)= 0.10559902D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 9.9969454D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3203835710
|
||
|
DE(Corr)= -0.31616289 E(CORR)= -109.27666603 Delta=-8.08D-03
|
||
|
NORM(A)= 0.10600860D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.5030872D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3200595593
|
||
|
DE(Corr)= -0.32077711 E(CORR)= -109.28128025 Delta=-4.61D-03
|
||
|
NORM(A)= 0.10597046D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.9515009D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3200427376
|
||
|
DE(Corr)= -0.31993960 E(CORR)= -109.28044274 Delta= 8.38D-04
|
||
|
NORM(A)= 0.10597855D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 6.4697313D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3200572674
|
||
|
DE(Corr)= -0.32006086 E(CORR)= -109.28056400 Delta=-1.21D-04
|
||
|
NORM(A)= 0.10597920D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.7410583D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3200598190
|
||
|
DE(Corr)= -0.32005933 E(CORR)= -109.28056248 Delta= 1.53D-06
|
||
|
NORM(A)= 0.10597930D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 4.8937884D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3200592923
|
||
|
DE(Corr)= -0.32005928 E(CORR)= -109.28056242 Delta= 5.69D-08
|
||
|
NORM(A)= 0.10597927D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.3942383D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3200594850
|
||
|
DE(Corr)= -0.32005939 E(CORR)= -109.28056254 Delta=-1.18D-07
|
||
|
NORM(A)= 0.10597928D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 4.1513072D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3200594282
|
||
|
DE(Corr)= -0.32005942 E(CORR)= -109.28056256 Delta=-2.74D-08
|
||
|
NORM(A)= 0.10597928D+01
|
||
|
CI/CC converged in 11 iterations to DelEn=-2.74D-08 Conv= 1.00D-07 ErrA1= 4.15D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 5.67D-02
|
||
|
Time for triples= 2552.87 seconds.
|
||
|
T4(CCSD)= -0.14095495D-01
|
||
|
T5(CCSD)= 0.64578326D-03
|
||
|
CCSD(T)= -0.10929401228D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 19:11:19 2019, MaxMem= 13421772800 cpu: 2850.6
|
||
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
||
|
Virtual (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PIG)
|
||
|
(PIG) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU)
|
||
|
(DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG)
|
||
|
(SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG)
|
||
|
(DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU)
|
||
|
The electronic state is 1-SGG.
|
||
|
Alpha occ. eigenvalues -- -15.69880 -15.69540 -1.47853 -0.78153 -0.63427
|
||
|
Alpha occ. eigenvalues -- -0.61497 -0.61497
|
||
|
Alpha virt. eigenvalues -- 0.10383 0.12419 0.12419 0.14018 0.15042
|
||
|
Alpha virt. eigenvalues -- 0.15042 0.19616 0.25279 0.25279 0.32526
|
||
|
Alpha virt. eigenvalues -- 0.58605 0.58605 0.69063 0.71330 0.80066
|
||
|
Alpha virt. eigenvalues -- 0.80066 0.86614 0.86614 0.94723 0.98159
|
||
|
Alpha virt. eigenvalues -- 0.98159 1.08429 1.08429 1.13563 1.33125
|
||
|
Alpha virt. eigenvalues -- 1.38396 1.38396 1.90121 2.22372 2.22372
|
||
|
Alpha virt. eigenvalues -- 2.24453 2.24453 2.65189 2.65189 2.95635
|
||
|
Alpha virt. eigenvalues -- 2.99690 3.13272 3.13272 3.33595
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
||
|
Eigenvalues -- -15.69880 -15.69540 -1.47853 -0.78153 -0.63427
|
||
|
1 1 N 1S 0.70506 0.70561 -0.15796 -0.14356 -0.05180
|
||
|
2 2S 0.01186 0.01323 0.32911 0.32021 0.10877
|
||
|
3 3S -0.00166 -0.02868 0.20107 0.60748 0.28083
|
||
|
4 4S 0.00000 -0.00978 -0.00475 0.15683 0.04762
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.00172 -0.00210 -0.21717 0.21506 0.45271
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00230 0.01413 -0.03882 -0.00308 0.20340
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00032 0.00208 0.00736 -0.02209 0.00107
|
||
|
14 8D 0 0.00047 0.00123 0.02865 -0.01132 -0.02435
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00189 -0.00328 0.00257 0.02394 -0.00336
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.70506 -0.70561 -0.15796 0.14356 -0.05180
|
||
|
25 2S 0.01186 -0.01323 0.32911 -0.32021 0.10877
|
||
|
26 3S -0.00166 0.02868 0.20107 -0.60748 0.28083
|
||
|
27 4S 0.00000 0.00978 -0.00475 -0.15683 0.04762
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00172 -0.00210 0.21717 0.21506 -0.45271
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ -0.00230 0.01413 0.03882 -0.00308 -0.20340
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ -0.00032 0.00208 -0.00736 -0.02209 -0.00107
|
||
|
37 8D 0 0.00047 -0.00123 0.02865 0.01132 -0.02435
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00189 0.00328 0.00257 -0.02394 -0.00336
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(PIU)--O (PIU)--O (SGU)--V (PIG)--V (PIG)--V
|
||
|
Eigenvalues -- -0.61497 -0.61497 0.10383 0.12419 0.12419
|
||
|
1 1 N 1S 0.00000 0.00000 -0.02733 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.02167 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 1.43695 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 13.93227 0.00000 0.00000
|
||
|
5 5PX 0.42753 0.00000 0.00000 0.30609 0.00000
|
||
|
6 5PY 0.00000 0.42753 0.00000 0.00000 0.30609
|
||
|
7 5PZ 0.00000 0.00000 0.02323 0.00000 0.00000
|
||
|
8 6PX 0.24292 0.00000 0.00000 0.36913 0.00000
|
||
|
9 6PY 0.00000 0.24292 0.00000 0.00000 0.36913
|
||
|
10 6PZ 0.00000 0.00000 -0.91100 0.00000 0.00000
|
||
|
11 7PX 0.01278 0.00000 0.00000 1.37243 0.00000
|
||
|
12 7PY 0.00000 0.01278 0.00000 0.00000 1.37243
|
||
|
13 7PZ 0.00000 0.00000 -4.07406 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.00685 0.00000 0.00000
|
||
|
15 8D+1 -0.04378 0.00000 0.00000 0.02162 0.00000
|
||
|
16 8D-1 0.00000 -0.04378 0.00000 0.00000 0.02162
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.23315 0.00000 0.00000
|
||
|
20 9D+1 -0.01660 0.00000 0.00000 -0.04179 0.00000
|
||
|
21 9D-1 0.00000 -0.01660 0.00000 0.00000 -0.04179
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 0.02733 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.02167 0.00000 0.00000
|
||
|
26 3S 0.00000 0.00000 -1.43695 0.00000 0.00000
|
||
|
27 4S 0.00000 0.00000 -13.93227 0.00000 0.00000
|
||
|
28 5PX 0.42753 0.00000 0.00000 -0.30609 0.00000
|
||
|
29 5PY 0.00000 0.42753 0.00000 0.00000 -0.30609
|
||
|
30 5PZ 0.00000 0.00000 0.02323 0.00000 0.00000
|
||
|
31 6PX 0.24292 0.00000 0.00000 -0.36913 0.00000
|
||
|
32 6PY 0.00000 0.24292 0.00000 0.00000 -0.36913
|
||
|
33 6PZ 0.00000 0.00000 -0.91100 0.00000 0.00000
|
||
|
34 7PX 0.01278 0.00000 0.00000 -1.37243 0.00000
|
||
|
35 7PY 0.00000 0.01278 0.00000 0.00000 -1.37243
|
||
|
36 7PZ 0.00000 0.00000 -4.07406 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00685 0.00000 0.00000
|
||
|
38 8D+1 0.04378 0.00000 0.00000 0.02162 0.00000
|
||
|
39 8D-1 0.00000 0.04378 0.00000 0.00000 0.02162
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -0.23315 0.00000 0.00000
|
||
|
43 9D+1 0.01660 0.00000 0.00000 -0.04179 0.00000
|
||
|
44 9D-1 0.00000 0.01660 0.00000 0.00000 -0.04179
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
|
||
|
Eigenvalues -- 0.14018 0.15042 0.15042 0.19616 0.25279
|
||
|
1 1 N 1S 0.03639 0.00000 0.00000 -0.02764 0.00000
|
||
|
2 2S -0.04913 0.00000 0.00000 0.05927 0.00000
|
||
|
3 3S -0.48326 0.00000 0.00000 0.69373 0.00000
|
||
|
4 4S 0.83716 0.00000 0.00000 -0.30317 0.00000
|
||
|
5 5PX 0.00000 0.00000 -0.10053 0.00000 -0.34097
|
||
|
6 5PY 0.00000 -0.10053 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.08963 0.00000 0.00000 -0.00567 0.00000
|
||
|
8 6PX 0.00000 0.00000 -0.22772 0.00000 -0.43723
|
||
|
9 6PY 0.00000 -0.22772 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.21909 0.00000 0.00000 0.14794 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.60682 0.00000 1.90229
|
||
|
12 7PY 0.00000 0.60682 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.85291 0.00000 0.00000 1.56137 0.00000
|
||
|
14 8D 0 0.00382 0.00000 0.00000 0.02752 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.01674 0.00000 0.00442
|
||
|
16 8D-1 0.00000 0.01674 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.01728 0.00000 0.00000 -0.18904 0.00000
|
||
|
20 9D+1 0.00000 0.00000 -0.01265 0.00000 -0.15741
|
||
|
21 9D-1 0.00000 -0.01265 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.03639 0.00000 0.00000 -0.02764 0.00000
|
||
|
25 2S -0.04913 0.00000 0.00000 0.05927 0.00000
|
||
|
26 3S -0.48326 0.00000 0.00000 0.69373 0.00000
|
||
|
27 4S 0.83716 0.00000 0.00000 -0.30317 0.00000
|
||
|
28 5PX 0.00000 0.00000 -0.10053 0.00000 0.34097
|
||
|
29 5PY 0.00000 -0.10053 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.08963 0.00000 0.00000 0.00567 0.00000
|
||
|
31 6PX 0.00000 0.00000 -0.22772 0.00000 0.43723
|
||
|
32 6PY 0.00000 -0.22772 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.21909 0.00000 0.00000 -0.14794 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.60682 0.00000 -1.90229
|
||
|
35 7PY 0.00000 0.60682 0.00000 0.00000 0.00000
|
||
|
36 7PZ -0.85291 0.00000 0.00000 -1.56137 0.00000
|
||
|
37 8D 0 0.00382 0.00000 0.00000 0.02752 0.00000
|
||
|
38 8D+1 0.00000 0.00000 -0.01674 0.00000 0.00442
|
||
|
39 8D-1 0.00000 -0.01674 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.01728 0.00000 0.00000 -0.18904 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.01265 0.00000 -0.15741
|
||
|
44 9D-1 0.00000 0.01265 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGG)--V
|
||
|
Eigenvalues -- 0.25279 0.32526 0.58605 0.58605 0.69063
|
||
|
1 1 N 1S 0.00000 0.02042 0.00000 0.00000 0.03991
|
||
|
2 2S 0.00000 -0.22536 0.00000 0.00000 -0.09093
|
||
|
3 3S 0.00000 4.24497 0.00000 0.00000 1.04382
|
||
|
4 4S 0.00000 27.46503 0.00000 0.00000 -0.36611
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.34097 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 -0.05959 0.00000 0.00000 0.12304
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY -0.43723 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -3.33485 0.00000 0.00000 0.14732
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 1.90229 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 -6.48323 0.00000 0.00000 1.06378
|
||
|
14 8D 0 0.00000 0.03250 0.00000 0.00000 -0.01089
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00442 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.00413 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.00413 0.00000
|
||
|
19 9D 0 0.00000 0.71031 0.00000 0.00000 -1.01326
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.15741 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.55937 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.55937 0.00000
|
||
|
24 2 N 1S 0.00000 -0.02042 0.00000 0.00000 0.03991
|
||
|
25 2S 0.00000 0.22536 0.00000 0.00000 -0.09093
|
||
|
26 3S 0.00000 -4.24497 0.00000 0.00000 1.04382
|
||
|
27 4S 0.00000 -27.46503 0.00000 0.00000 -0.36611
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.34097 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 -0.05959 0.00000 0.00000 -0.12304
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.43723 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 -3.33485 0.00000 0.00000 -0.14732
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY -1.90229 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 -6.48323 0.00000 0.00000 -1.06378
|
||
|
37 8D 0 0.00000 -0.03250 0.00000 0.00000 -0.01089
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00442 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 -0.00413 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 -0.00413 0.00000
|
||
|
42 9D 0 0.00000 -0.71031 0.00000 0.00000 -1.01326
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 -0.15741 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.55937 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.55937 0.00000
|
||
|
21 22 23 24 25
|
||
|
(SGU)--V (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
|
||
|
Eigenvalues -- 0.71330 0.80066 0.80066 0.86614 0.86614
|
||
|
1 1 N 1S -0.07241 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.14084 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 1.22557 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 2.18495 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 -0.14024 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.14024 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.22869 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.61278 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.61278 0.00000 0.00000 0.00000
|
||
|
10 6PZ -1.27989 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 -0.21996 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.21996 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.31304 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.01672 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00624 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00624 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.04007 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.04007
|
||
|
19 9D 0 -0.48698 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.77407 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.77407 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 1.15831 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.15831
|
||
|
24 2 N 1S 0.07241 0.00000 0.00000 0.00000 0.00000
|
||
|
25 2S -0.14084 0.00000 0.00000 0.00000 0.00000
|
||
|
26 3S -1.22557 0.00000 0.00000 0.00000 0.00000
|
||
|
27 4S -2.18495 0.00000 0.00000 0.00000 0.00000
|
||
|
28 5PX 0.00000 0.00000 -0.14024 0.00000 0.00000
|
||
|
29 5PY 0.00000 -0.14024 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.22869 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.61278 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.61278 0.00000 0.00000 0.00000
|
||
|
33 6PZ -1.27989 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 -0.21996 0.00000 0.00000
|
||
|
35 7PY 0.00000 -0.21996 0.00000 0.00000 0.00000
|
||
|
36 7PZ -0.31304 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 -0.01672 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 -0.00624 0.00000 0.00000
|
||
|
39 8D-1 0.00000 -0.00624 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.04007 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.04007
|
||
|
42 9D 0 0.48698 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 -0.77407 0.00000 0.00000
|
||
|
44 9D-1 0.00000 -0.77407 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 -1.15831 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 -1.15831
|
||
|
26 27 28 29 30
|
||
|
(SGU)--V (PIG)--V (PIG)--V (PIU)--V (PIU)--V
|
||
|
Eigenvalues -- 0.94723 0.98159 0.98159 1.08429 1.08429
|
||
|
1 1 N 1S -0.14207 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.11779 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 17.31510 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 21.36465 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.42921 0.00000 0.68208 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.42921 0.00000 0.68208
|
||
|
7 5PZ 0.12200 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 2.41305 0.00000 -0.60881 0.00000
|
||
|
9 6PY 0.00000 0.00000 2.41305 0.00000 -0.60881
|
||
|
10 6PZ -10.85901 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.95234 0.00000 0.22600 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.95234 0.00000 0.22600
|
||
|
13 7PZ -4.64366 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.05385 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.08300 0.00000 -0.07753 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.08300 0.00000 -0.07753
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 2.65096 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 -2.17409 0.00000 0.32948 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -2.17409 0.00000 0.32948
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.14207 0.00000 0.00000 0.00000 0.00000
|
||
|
25 2S 0.11779 0.00000 0.00000 0.00000 0.00000
|
||
|
26 3S -17.31510 0.00000 0.00000 0.00000 0.00000
|
||
|
27 4S -21.36465 0.00000 0.00000 0.00000 0.00000
|
||
|
28 5PX 0.00000 -0.42921 0.00000 0.68208 0.00000
|
||
|
29 5PY 0.00000 0.00000 -0.42921 0.00000 0.68208
|
||
|
30 5PZ 0.12200 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 -2.41305 0.00000 -0.60881 0.00000
|
||
|
32 6PY 0.00000 0.00000 -2.41305 0.00000 -0.60881
|
||
|
33 6PZ -10.85901 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 -0.95234 0.00000 0.22600 0.00000
|
||
|
35 7PY 0.00000 0.00000 -0.95234 0.00000 0.22600
|
||
|
36 7PZ -4.64366 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 -0.05385 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.08300 0.00000 0.07753 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.08300 0.00000 0.07753
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -2.65096 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 -2.17409 0.00000 -0.32948 0.00000
|
||
|
44 9D-1 0.00000 0.00000 -2.17409 0.00000 -0.32948
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(SGG)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V
|
||
|
Eigenvalues -- 1.13563 1.33125 1.38396 1.38396 1.90121
|
||
|
1 1 N 1S 0.05975 -0.06055 0.00000 0.00000 -0.08271
|
||
|
2 2S -0.47814 0.23959 0.00000 0.00000 -1.43358
|
||
|
3 3S 1.47703 1.48022 0.00000 0.00000 0.01155
|
||
|
4 4S -0.61891 -0.02456 0.00000 0.00000 0.21882
|
||
|
5 5PX 0.00000 0.00000 -0.62248 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 -0.62248 0.00000
|
||
|
7 5PZ -0.56313 -0.74567 0.00000 0.00000 0.24460
|
||
|
8 6PX 0.00000 0.00000 4.83201 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 4.83201 0.00000
|
||
|
10 6PZ 1.31157 -0.31172 0.00000 0.00000 -1.46293
|
||
|
11 7PX 0.00000 0.00000 -0.17822 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.17822 0.00000
|
||
|
13 7PZ 0.02661 -0.09389 0.00000 0.00000 -0.46501
|
||
|
14 8D 0 0.02733 -0.30018 0.00000 0.00000 -0.26789
|
||
|
15 8D+1 0.00000 0.00000 -0.04158 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.04158 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.60449 0.68166 0.00000 0.00000 1.47928
|
||
|
20 9D+1 0.00000 0.00000 -2.46606 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -2.46606 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.05975 0.06055 0.00000 0.00000 -0.08271
|
||
|
25 2S -0.47814 -0.23959 0.00000 0.00000 -1.43358
|
||
|
26 3S 1.47703 -1.48022 0.00000 0.00000 0.01155
|
||
|
27 4S -0.61891 0.02456 0.00000 0.00000 0.21882
|
||
|
28 5PX 0.00000 0.00000 0.62248 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.62248 0.00000
|
||
|
30 5PZ 0.56313 -0.74567 0.00000 0.00000 -0.24460
|
||
|
31 6PX 0.00000 0.00000 -4.83201 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 -4.83201 0.00000
|
||
|
33 6PZ -1.31157 -0.31172 0.00000 0.00000 1.46293
|
||
|
34 7PX 0.00000 0.00000 0.17822 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.17822 0.00000
|
||
|
36 7PZ -0.02661 -0.09389 0.00000 0.00000 0.46501
|
||
|
37 8D 0 0.02733 0.30018 0.00000 0.00000 -0.26789
|
||
|
38 8D+1 0.00000 0.00000 -0.04158 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 -0.04158 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.60449 -0.68166 0.00000 0.00000 1.47928
|
||
|
43 9D+1 0.00000 0.00000 -2.46606 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 -2.46606 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (DLTU)--
|
||
|
Eigenvalues -- 2.22372 2.22372 2.24453 2.24453 2.65189
|
||
|
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 5PX 0.00000 0.21297 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.21297 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 -0.22410 0.00000 0.00000 0.00000
|
||
|
9 6PY -0.22410 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.05815 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.05815 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.71053 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.71053 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.78200 0.88998
|
||
|
18 8D-2 0.00000 0.00000 0.78200 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 -0.49434 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.49434 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.36397 -0.58282
|
||
|
23 9D-2 0.00000 0.00000 -0.36397 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 5PX 0.00000 0.21297 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.21297 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 -0.22410 0.00000 0.00000 0.00000
|
||
|
32 6PY -0.22410 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.05815 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.05815 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 -0.71053 0.00000 0.00000 0.00000
|
||
|
39 8D-1 -0.71053 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.78200 -0.88998
|
||
|
41 8D-2 0.00000 0.00000 0.78200 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.49434 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.49434 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 -0.36397 0.58282
|
||
|
46 9D-2 0.00000 0.00000 -0.36397 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(DLTU)-- (SGG)--V (SGU)--V (PIG)--V (PIG)--V
|
||
|
Eigenvalues -- 2.65189 2.95635 2.99690 3.13272 3.13272
|
||
|
1 1 N 1S 0.00000 0.08106 -0.21272 0.00000 0.00000
|
||
|
2 2S 0.00000 1.01713 -2.46794 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.43504 30.90392 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.01948 15.25296 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.29773
|
||
|
6 5PY 0.00000 0.00000 0.00000 -0.29773 0.00000
|
||
|
7 5PZ 0.00000 -0.43408 -0.48014 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.84661
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.84661 0.00000
|
||
|
10 6PZ 0.00000 0.85183 -16.41175 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.35392
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.35392 0.00000
|
||
|
13 7PZ 0.00000 -0.18449 -3.20264 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.80972 0.31693 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.15307
|
||
|
16 8D-1 0.00000 0.00000 0.00000 1.15307 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.88998 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.23390 3.58532 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.87363
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.87363 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 -0.58282 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.08106 0.21272 0.00000 0.00000
|
||
|
25 2S 0.00000 1.01713 2.46794 0.00000 0.00000
|
||
|
26 3S 0.00000 -0.43504 -30.90392 0.00000 0.00000
|
||
|
27 4S 0.00000 -0.01948 -15.25296 0.00000 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.29773
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.29773 0.00000
|
||
|
30 5PZ 0.00000 0.43408 -0.48014 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.84661
|
||
|
32 6PY 0.00000 0.00000 0.00000 -0.84661 0.00000
|
||
|
33 6PZ 0.00000 -0.85183 -16.41175 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.35392
|
||
|
35 7PY 0.00000 0.00000 0.00000 -0.35392 0.00000
|
||
|
36 7PZ 0.00000 0.18449 -3.20264 0.00000 0.00000
|
||
|
37 8D 0 0.00000 -0.80972 -0.31693 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 1.15307
|
||
|
39 8D-1 0.00000 0.00000 0.00000 1.15307 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 -0.88998 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.23390 -3.58532 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.87363
|
||
|
44 9D-1 0.00000 0.00000 0.00000 -0.87363 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.58282 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
(SGU)--V
|
||
|
Eigenvalues -- 3.33595
|
||
|
1 1 N 1S 0.00032
|
||
|
2 2S -0.92562
|
||
|
3 3S 1.64362
|
||
|
4 4S 1.69137
|
||
|
5 5PX 0.00000
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.97877
|
||
|
8 6PX 0.00000
|
||
|
9 6PY 0.00000
|
||
|
10 6PZ -0.77380
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000
|
||
|
13 7PZ -0.43195
|
||
|
14 8D 0 -1.19727
|
||
|
15 8D+1 0.00000
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000
|
||
|
18 8D-2 0.00000
|
||
|
19 9D 0 0.61464
|
||
|
20 9D+1 0.00000
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.00000
|
||
|
23 9D-2 0.00000
|
||
|
24 2 N 1S -0.00032
|
||
|
25 2S 0.92562
|
||
|
26 3S -1.64362
|
||
|
27 4S -1.69137
|
||
|
28 5PX 0.00000
|
||
|
29 5PY 0.00000
|
||
|
30 5PZ 0.97877
|
||
|
31 6PX 0.00000
|
||
|
32 6PY 0.00000
|
||
|
33 6PZ -0.77380
|
||
|
34 7PX 0.00000
|
||
|
35 7PY 0.00000
|
||
|
36 7PZ -0.43195
|
||
|
37 8D 0 1.19727
|
||
|
38 8D+1 0.00000
|
||
|
39 8D-1 0.00000
|
||
|
40 8D+2 0.00000
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 -0.61464
|
||
|
43 9D+1 0.00000
|
||
|
44 9D-1 0.00000
|
||
|
45 9D+2 0.00000
|
||
|
46 9D-2 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.04324
|
||
|
2 2S -0.08590 0.22300
|
||
|
3 3S -0.15493 0.29085 0.48916
|
||
|
4 4S -0.03114 0.05371 0.10797 0.02698
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18278
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.02271 0.04658 0.21418 0.05633 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10385
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00763 0.00858 0.04704 0.00925 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00546
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00365 -0.00450 -0.01170 -0.00347 0.00000
|
||
|
14 8D 0 -0.00044 0.00318 -0.00799 -0.00308 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01872
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00732 0.00808 0.01422 0.00362 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00710
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00625 -0.01262 0.05998 0.02770 0.00000
|
||
|
25 2S -0.01262 0.01758 -0.09744 -0.04647 0.00000
|
||
|
26 3S 0.05998 -0.09744 -0.25056 -0.08313 0.00000
|
||
|
27 4S 0.02770 -0.04647 -0.08313 -0.02240 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.18278
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.04200 0.09109 0.04723 0.01116 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.10385
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.01319 -0.01017 -0.05159 -0.01049 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00546
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00563 -0.00959 -0.01526 -0.00350 0.00000
|
||
|
37 8D 0 -0.00543 0.01039 0.00583 0.00049 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01872
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00418 -0.00716 -0.01506 -0.00396 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00710
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.18278
|
||
|
7 5PZ 0.00000 0.29837
|
||
|
8 6PX 0.00000 0.00000 0.05901
|
||
|
9 6PY 0.10385 0.00000 0.00000 0.05901
|
||
|
10 6PZ 0.00000 0.09982 0.00000 0.00000 0.04309
|
||
|
11 7PX 0.00000 0.00000 0.00310 0.00000 0.00000
|
||
|
12 7PY 0.00546 0.00000 0.00000 0.00310 0.00000
|
||
|
13 7PZ 0.00000 -0.00587 0.00000 0.00000 0.00003
|
||
|
14 8D 0 0.00000 -0.01968 0.00000 0.00000 -0.00601
|
||
|
15 8D+1 0.00000 0.00000 -0.01063 0.00000 0.00000
|
||
|
16 8D-1 -0.01872 0.00000 0.00000 -0.01063 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00308 0.00000 0.00000 -0.00091
|
||
|
20 9D+1 0.00000 0.00000 -0.00403 0.00000 0.00000
|
||
|
21 9D-1 -0.00710 0.00000 0.00000 -0.00403 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.04200 0.00000 0.00000 -0.01319
|
||
|
25 2S 0.00000 -0.09109 0.00000 0.00000 0.01017
|
||
|
26 3S 0.00000 -0.04723 0.00000 0.00000 0.05159
|
||
|
27 4S 0.00000 -0.01116 0.00000 0.00000 0.01049
|
||
|
28 5PX 0.00000 0.00000 0.10385 0.00000 0.00000
|
||
|
29 5PY 0.18278 0.00000 0.00000 0.10385 0.00000
|
||
|
30 5PZ 0.00000 -0.20586 0.00000 0.00000 -0.10120
|
||
|
31 6PX 0.00000 0.00000 0.05901 0.00000 0.00000
|
||
|
32 6PY 0.10385 0.00000 0.00000 0.05901 0.00000
|
||
|
33 6PZ 0.00000 -0.10120 0.00000 0.00000 -0.04268
|
||
|
34 7PX 0.00000 0.00000 0.00310 0.00000 0.00000
|
||
|
35 7PY 0.00546 0.00000 0.00000 0.00310 0.00000
|
||
|
36 7PZ 0.00000 -0.00364 0.00000 0.00000 0.00016
|
||
|
37 8D 0 0.00000 -0.01481 0.00000 0.00000 -0.00612
|
||
|
38 8D+1 0.00000 0.00000 0.01063 0.00000 0.00000
|
||
|
39 8D-1 0.01872 0.00000 0.00000 0.01063 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.00723 0.00000 0.00000 -0.00067
|
||
|
43 9D+1 0.00000 0.00000 0.00403 0.00000 0.00000
|
||
|
44 9D-1 0.00710 0.00000 0.00000 0.00403 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00016
|
||
|
12 7PY 0.00000 0.00016
|
||
|
13 7PZ 0.00000 0.00000 0.00055
|
||
|
14 8D 0 0.00000 0.00000 0.00044 0.00154
|
||
|
15 8D+1 -0.00056 0.00000 0.00000 0.00000 0.00192
|
||
|
16 8D-1 0.00000 -0.00056 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00052 -0.00012 0.00000
|
||
|
20 9D+1 -0.00021 0.00000 0.00000 0.00000 0.00073
|
||
|
21 9D-1 0.00000 -0.00021 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 -0.00563 -0.00543 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00959 0.01039 0.00000
|
||
|
26 3S 0.00000 0.00000 0.01526 0.00583 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00350 0.00049 0.00000
|
||
|
28 5PX 0.00546 0.00000 0.00000 0.00000 -0.01872
|
||
|
29 5PY 0.00000 0.00546 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 -0.00364 0.01481 0.00000
|
||
|
31 6PX 0.00310 0.00000 0.00000 0.00000 -0.01063
|
||
|
32 6PY 0.00000 0.00310 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00016 0.00612 0.00000
|
||
|
34 7PX 0.00016 0.00000 0.00000 0.00000 -0.00056
|
||
|
35 7PY 0.00000 0.00016 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00044 0.00007 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00007 0.00128 0.00000
|
||
|
38 8D+1 0.00056 0.00000 0.00000 0.00000 -0.00192
|
||
|
39 8D-1 0.00000 0.00056 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00055 0.00043 0.00000
|
||
|
43 9D+1 0.00021 0.00000 0.00000 0.00000 -0.00073
|
||
|
44 9D-1 0.00000 0.00021 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00192
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00061
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
21 9D-1 0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 0.00000 0.00418 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.00716 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.01506 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00396 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00710
|
||
|
29 5PY -0.01872 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00723 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00403
|
||
|
32 6PY -0.01063 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00067 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00021
|
||
|
35 7PY -0.00056 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 -0.00055 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00043 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00073
|
||
|
39 8D-1 -0.00192 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 -0.00056 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00028
|
||
|
44 9D-1 -0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00028
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 0.00000 1.04324
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.08590 0.22300
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.15493 0.29085
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.03114 0.05371
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY -0.00710 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.02271 -0.04658
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY -0.00403 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 -0.00763 -0.00858
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY -0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 -0.00365 0.00450
|
||
|
37 8D 0 0.00000 0.00000 0.00000 -0.00044 0.00318
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 -0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 -0.00732 0.00808
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 -0.00028 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.48916
|
||
|
27 4S 0.10797 0.02698
|
||
|
28 5PX 0.00000 0.00000 0.18278
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.18278
|
||
|
30 5PZ -0.21418 -0.05633 0.00000 0.00000 0.29837
|
||
|
31 6PX 0.00000 0.00000 0.10385 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.10385 0.00000
|
||
|
33 6PZ -0.04704 -0.00925 0.00000 0.00000 0.09982
|
||
|
34 7PX 0.00000 0.00000 0.00546 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00546 0.00000
|
||
|
36 7PZ 0.01170 0.00347 0.00000 0.00000 -0.00587
|
||
|
37 8D 0 -0.00799 -0.00308 0.00000 0.00000 0.01968
|
||
|
38 8D+1 0.00000 0.00000 0.01872 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.01872 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.01422 0.00362 0.00000 0.00000 -0.00308
|
||
|
43 9D+1 0.00000 0.00000 0.00710 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00710 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.05901
|
||
|
32 6PY 0.00000 0.05901
|
||
|
33 6PZ 0.00000 0.00000 0.04309
|
||
|
34 7PX 0.00310 0.00000 0.00000 0.00016
|
||
|
35 7PY 0.00000 0.00310 0.00000 0.00000 0.00016
|
||
|
36 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00601 0.00000 0.00000
|
||
|
38 8D+1 0.01063 0.00000 0.00000 0.00056 0.00000
|
||
|
39 8D-1 0.00000 0.01063 0.00000 0.00000 0.00056
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00091 0.00000 0.00000
|
||
|
43 9D+1 0.00403 0.00000 0.00000 0.00021 0.00000
|
||
|
44 9D-1 0.00000 0.00403 0.00000 0.00000 0.00021
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00055
|
||
|
37 8D 0 -0.00044 0.00154
|
||
|
38 8D+1 0.00000 0.00000 0.00192
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00192
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00052 -0.00012 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00073 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00073 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00061
|
||
|
43 9D+1 0.00000 0.00000 0.00028
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00028
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 9D-2 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.04324
|
||
|
2 2S -0.08590 0.22300
|
||
|
3 3S -0.15493 0.29085 0.48916
|
||
|
4 4S -0.03114 0.05371 0.10797 0.02698
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18278
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.02271 0.04658 0.21418 0.05633 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10385
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00763 0.00858 0.04704 0.00925 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00546
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00365 -0.00450 -0.01170 -0.00347 0.00000
|
||
|
14 8D 0 -0.00044 0.00318 -0.00799 -0.00308 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01872
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00732 0.00808 0.01422 0.00362 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00710
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00625 -0.01262 0.05998 0.02770 0.00000
|
||
|
25 2S -0.01262 0.01758 -0.09744 -0.04647 0.00000
|
||
|
26 3S 0.05998 -0.09744 -0.25056 -0.08313 0.00000
|
||
|
27 4S 0.02770 -0.04647 -0.08313 -0.02240 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.18278
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.04200 0.09109 0.04723 0.01116 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.10385
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.01319 -0.01017 -0.05159 -0.01049 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00546
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00563 -0.00959 -0.01526 -0.00350 0.00000
|
||
|
37 8D 0 -0.00543 0.01039 0.00583 0.00049 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01872
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00418 -0.00716 -0.01506 -0.00396 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00710
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.18278
|
||
|
7 5PZ 0.00000 0.29837
|
||
|
8 6PX 0.00000 0.00000 0.05901
|
||
|
9 6PY 0.10385 0.00000 0.00000 0.05901
|
||
|
10 6PZ 0.00000 0.09982 0.00000 0.00000 0.04309
|
||
|
11 7PX 0.00000 0.00000 0.00310 0.00000 0.00000
|
||
|
12 7PY 0.00546 0.00000 0.00000 0.00310 0.00000
|
||
|
13 7PZ 0.00000 -0.00587 0.00000 0.00000 0.00003
|
||
|
14 8D 0 0.00000 -0.01968 0.00000 0.00000 -0.00601
|
||
|
15 8D+1 0.00000 0.00000 -0.01063 0.00000 0.00000
|
||
|
16 8D-1 -0.01872 0.00000 0.00000 -0.01063 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00308 0.00000 0.00000 -0.00091
|
||
|
20 9D+1 0.00000 0.00000 -0.00403 0.00000 0.00000
|
||
|
21 9D-1 -0.00710 0.00000 0.00000 -0.00403 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.04200 0.00000 0.00000 -0.01319
|
||
|
25 2S 0.00000 -0.09109 0.00000 0.00000 0.01017
|
||
|
26 3S 0.00000 -0.04723 0.00000 0.00000 0.05159
|
||
|
27 4S 0.00000 -0.01116 0.00000 0.00000 0.01049
|
||
|
28 5PX 0.00000 0.00000 0.10385 0.00000 0.00000
|
||
|
29 5PY 0.18278 0.00000 0.00000 0.10385 0.00000
|
||
|
30 5PZ 0.00000 -0.20586 0.00000 0.00000 -0.10120
|
||
|
31 6PX 0.00000 0.00000 0.05901 0.00000 0.00000
|
||
|
32 6PY 0.10385 0.00000 0.00000 0.05901 0.00000
|
||
|
33 6PZ 0.00000 -0.10120 0.00000 0.00000 -0.04268
|
||
|
34 7PX 0.00000 0.00000 0.00310 0.00000 0.00000
|
||
|
35 7PY 0.00546 0.00000 0.00000 0.00310 0.00000
|
||
|
36 7PZ 0.00000 -0.00364 0.00000 0.00000 0.00016
|
||
|
37 8D 0 0.00000 -0.01481 0.00000 0.00000 -0.00612
|
||
|
38 8D+1 0.00000 0.00000 0.01063 0.00000 0.00000
|
||
|
39 8D-1 0.01872 0.00000 0.00000 0.01063 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.00723 0.00000 0.00000 -0.00067
|
||
|
43 9D+1 0.00000 0.00000 0.00403 0.00000 0.00000
|
||
|
44 9D-1 0.00710 0.00000 0.00000 0.00403 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00016
|
||
|
12 7PY 0.00000 0.00016
|
||
|
13 7PZ 0.00000 0.00000 0.00055
|
||
|
14 8D 0 0.00000 0.00000 0.00044 0.00154
|
||
|
15 8D+1 -0.00056 0.00000 0.00000 0.00000 0.00192
|
||
|
16 8D-1 0.00000 -0.00056 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00052 -0.00012 0.00000
|
||
|
20 9D+1 -0.00021 0.00000 0.00000 0.00000 0.00073
|
||
|
21 9D-1 0.00000 -0.00021 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 -0.00563 -0.00543 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00959 0.01039 0.00000
|
||
|
26 3S 0.00000 0.00000 0.01526 0.00583 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00350 0.00049 0.00000
|
||
|
28 5PX 0.00546 0.00000 0.00000 0.00000 -0.01872
|
||
|
29 5PY 0.00000 0.00546 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 -0.00364 0.01481 0.00000
|
||
|
31 6PX 0.00310 0.00000 0.00000 0.00000 -0.01063
|
||
|
32 6PY 0.00000 0.00310 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00016 0.00612 0.00000
|
||
|
34 7PX 0.00016 0.00000 0.00000 0.00000 -0.00056
|
||
|
35 7PY 0.00000 0.00016 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00044 0.00007 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00007 0.00128 0.00000
|
||
|
38 8D+1 0.00056 0.00000 0.00000 0.00000 -0.00192
|
||
|
39 8D-1 0.00000 0.00056 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00055 0.00043 0.00000
|
||
|
43 9D+1 0.00021 0.00000 0.00000 0.00000 -0.00073
|
||
|
44 9D-1 0.00000 0.00021 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00192
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00061
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
21 9D-1 0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 0.00000 0.00418 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.00716 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.01506 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00396 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00710
|
||
|
29 5PY -0.01872 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00723 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00403
|
||
|
32 6PY -0.01063 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00067 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00021
|
||
|
35 7PY -0.00056 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 -0.00055 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00043 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00073
|
||
|
39 8D-1 -0.00192 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 -0.00056 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00028
|
||
|
44 9D-1 -0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00028
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 0.00000 1.04324
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.08590 0.22300
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.15493 0.29085
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.03114 0.05371
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY -0.00710 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.02271 -0.04658
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY -0.00403 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 -0.00763 -0.00858
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY -0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 -0.00365 0.00450
|
||
|
37 8D 0 0.00000 0.00000 0.00000 -0.00044 0.00318
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 -0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 -0.00732 0.00808
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 -0.00028 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.48916
|
||
|
27 4S 0.10797 0.02698
|
||
|
28 5PX 0.00000 0.00000 0.18278
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.18278
|
||
|
30 5PZ -0.21418 -0.05633 0.00000 0.00000 0.29837
|
||
|
31 6PX 0.00000 0.00000 0.10385 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.10385 0.00000
|
||
|
33 6PZ -0.04704 -0.00925 0.00000 0.00000 0.09982
|
||
|
34 7PX 0.00000 0.00000 0.00546 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00546 0.00000
|
||
|
36 7PZ 0.01170 0.00347 0.00000 0.00000 -0.00587
|
||
|
37 8D 0 -0.00799 -0.00308 0.00000 0.00000 0.01968
|
||
|
38 8D+1 0.00000 0.00000 0.01872 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.01872 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.01422 0.00362 0.00000 0.00000 -0.00308
|
||
|
43 9D+1 0.00000 0.00000 0.00710 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00710 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.05901
|
||
|
32 6PY 0.00000 0.05901
|
||
|
33 6PZ 0.00000 0.00000 0.04309
|
||
|
34 7PX 0.00310 0.00000 0.00000 0.00016
|
||
|
35 7PY 0.00000 0.00310 0.00000 0.00000 0.00016
|
||
|
36 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00601 0.00000 0.00000
|
||
|
38 8D+1 0.01063 0.00000 0.00000 0.00056 0.00000
|
||
|
39 8D-1 0.00000 0.01063 0.00000 0.00000 0.00056
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00091 0.00000 0.00000
|
||
|
43 9D+1 0.00403 0.00000 0.00000 0.00021 0.00000
|
||
|
44 9D-1 0.00000 0.00403 0.00000 0.00000 0.00021
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00055
|
||
|
37 8D 0 -0.00044 0.00154
|
||
|
38 8D+1 0.00000 0.00000 0.00192
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00192
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00052 -0.00012 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00073 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00073 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00061
|
||
|
43 9D+1 0.00000 0.00000 0.00028
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00028
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 9D-2 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 2.08649
|
||
|
2 2S -0.03718 0.44600
|
||
|
3 3S -0.05631 0.46258 0.97832
|
||
|
4 4S -0.00444 0.04307 0.16046 0.05396
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.36556
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10846
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00156
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 -0.00063 0.00856 0.00304 0.00000
|
||
|
25 2S -0.00063 0.00792 -0.07443 -0.02923 0.00000
|
||
|
26 3S 0.00856 -0.07443 -0.30866 -0.10040 0.00000
|
||
|
27 4S 0.00304 -0.02923 -0.10040 -0.03926 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.04466
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.00410 0.05370 0.02292 0.00141 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.05099
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00355 -0.01156 -0.06298 -0.00546 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00125
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00058 -0.00530 -0.01416 -0.00316 0.00000
|
||
|
37 8D 0 -0.00128 0.00712 0.00154 0.00001 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01061
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00126 -0.00706 -0.01032 -0.00048 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00553
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.36556
|
||
|
7 5PZ 0.00000 0.59674
|
||
|
8 6PX 0.00000 0.00000 0.11802
|
||
|
9 6PY 0.10846 0.00000 0.00000 0.11802
|
||
|
10 6PZ 0.00000 0.10424 0.00000 0.00000 0.08619
|
||
|
11 7PX 0.00000 0.00000 0.00363 0.00000 0.00000
|
||
|
12 7PY 0.00156 0.00000 0.00000 0.00363 0.00000
|
||
|
13 7PZ 0.00000 -0.00168 0.00000 0.00000 0.00004
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 -0.00410 0.00000 0.00000 0.00355
|
||
|
25 2S 0.00000 0.05370 0.00000 0.00000 -0.01156
|
||
|
26 3S 0.00000 0.02292 0.00000 0.00000 -0.06298
|
||
|
27 4S 0.00000 0.00141 0.00000 0.00000 -0.00546
|
||
|
28 5PX 0.00000 0.00000 0.05099 0.00000 0.00000
|
||
|
29 5PY 0.04466 0.00000 0.00000 0.05099 0.00000
|
||
|
30 5PZ 0.00000 0.13997 0.00000 0.00000 0.02522
|
||
|
31 6PX 0.00000 0.00000 0.07368 0.00000 0.00000
|
||
|
32 6PY 0.05099 0.00000 0.00000 0.07368 0.00000
|
||
|
33 6PZ 0.00000 0.02522 0.00000 0.00000 -0.00309
|
||
|
34 7PX 0.00000 0.00000 0.00299 0.00000 0.00000
|
||
|
35 7PY 0.00125 0.00000 0.00000 0.00299 0.00000
|
||
|
36 7PZ 0.00000 -0.00045 0.00000 0.00000 0.00010
|
||
|
37 8D 0 0.00000 0.00852 0.00000 0.00000 -0.00082
|
||
|
38 8D+1 0.00000 0.00000 0.00482 0.00000 0.00000
|
||
|
39 8D-1 0.01061 0.00000 0.00000 0.00482 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.00138 0.00000 0.00000 -0.00048
|
||
|
43 9D+1 0.00000 0.00000 0.00482 0.00000 0.00000
|
||
|
44 9D-1 0.00553 0.00000 0.00000 0.00482 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00033
|
||
|
12 7PY 0.00000 0.00033
|
||
|
13 7PZ 0.00000 0.00000 0.00110
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00309
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00383
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 -0.00012 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00075
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 0.00058 -0.00128 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.00530 0.00712 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.01416 0.00154 0.00000
|
||
|
27 4S 0.00000 0.00000 -0.00316 0.00001 0.00000
|
||
|
28 5PX 0.00125 0.00000 0.00000 0.00000 0.01061
|
||
|
29 5PY 0.00000 0.00125 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 -0.00045 0.00852 0.00000
|
||
|
31 6PX 0.00299 0.00000 0.00000 0.00000 0.00482
|
||
|
32 6PY 0.00000 0.00299 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00010 -0.00082 0.00000
|
||
|
34 7PX 0.00029 0.00000 0.00000 0.00000 0.00004
|
||
|
35 7PY 0.00000 0.00029 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00059 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00019 0.00000
|
||
|
38 8D+1 0.00004 0.00000 0.00000 0.00000 0.00166
|
||
|
39 8D-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00019 -0.00005 0.00000
|
||
|
43 9D+1 0.00008 0.00000 0.00000 0.00000 0.00019
|
||
|
44 9D-1 0.00000 0.00008 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00383
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00121
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055
|
||
|
21 9D-1 0.00075 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 0.00000 0.00126 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.00706 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.01032 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00048 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00553
|
||
|
29 5PY 0.01061 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 -0.00138 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00482
|
||
|
32 6PY 0.00482 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 -0.00048 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
35 7PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00019 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
39 8D-1 0.00166 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00019 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00055
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 0.00000 0.00000 0.00000 2.08649
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.03718 0.44600
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.05631 0.46258
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00444 0.04307
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00553 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00482 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00019 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.97832
|
||
|
27 4S 0.16046 0.05396
|
||
|
28 5PX 0.00000 0.00000 0.36556
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.36556
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.59674
|
||
|
31 6PX 0.00000 0.00000 0.10846 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.10846 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.10424
|
||
|
34 7PX 0.00000 0.00000 0.00156 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00156 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00168
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.11802
|
||
|
32 6PY 0.00000 0.11802
|
||
|
33 6PZ 0.00000 0.00000 0.08619
|
||
|
34 7PX 0.00363 0.00000 0.00000 0.00033
|
||
|
35 7PY 0.00000 0.00363 0.00000 0.00000 0.00033
|
||
|
36 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00110
|
||
|
37 8D 0 0.00000 0.00309
|
||
|
38 8D+1 0.00000 0.00000 0.00383
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00383
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00075 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00075 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00121
|
||
|
43 9D+1 0.00000 0.00000 0.00055
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00055
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 9D-2 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 N 1S 1.99954 0.99977 0.99977 0.00000
|
||
|
2 2S 0.85500 0.42750 0.42750 0.00000
|
||
|
3 3S 1.00712 0.50356 0.50356 0.00000
|
||
|
4 4S 0.07953 0.03977 0.03977 0.00000
|
||
|
5 5PX 0.58862 0.29431 0.29431 0.00000
|
||
|
6 5PY 0.58862 0.29431 0.29431 0.00000
|
||
|
7 5PZ 0.94510 0.47255 0.47255 0.00000
|
||
|
8 6PX 0.36741 0.18370 0.18370 0.00000
|
||
|
9 6PY 0.36741 0.18370 0.18370 0.00000
|
||
|
10 6PZ 0.13494 0.06747 0.06747 0.00000
|
||
|
11 7PX 0.01016 0.00508 0.00508 0.00000
|
||
|
12 7PY 0.01016 0.00508 0.00508 0.00000
|
||
|
13 7PZ -0.02218 -0.01109 -0.01109 0.00000
|
||
|
14 8D 0 0.01819 0.00909 0.00909 0.00000
|
||
|
15 8D+1 0.02190 0.01095 0.01095 0.00000
|
||
|
16 8D-1 0.02190 0.01095 0.01095 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.01724 -0.00862 -0.00862 0.00000
|
||
|
20 9D+1 0.01192 0.00596 0.00596 0.00000
|
||
|
21 9D-1 0.01192 0.00596 0.00596 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 N 1S 1.99954 0.99977 0.99977 0.00000
|
||
|
25 2S 0.85500 0.42750 0.42750 0.00000
|
||
|
26 3S 1.00712 0.50356 0.50356 0.00000
|
||
|
27 4S 0.07953 0.03977 0.03977 0.00000
|
||
|
28 5PX 0.58862 0.29431 0.29431 0.00000
|
||
|
29 5PY 0.58862 0.29431 0.29431 0.00000
|
||
|
30 5PZ 0.94510 0.47255 0.47255 0.00000
|
||
|
31 6PX 0.36741 0.18370 0.18370 0.00000
|
||
|
32 6PY 0.36741 0.18370 0.18370 0.00000
|
||
|
33 6PZ 0.13494 0.06747 0.06747 0.00000
|
||
|
34 7PX 0.01016 0.00508 0.00508 0.00000
|
||
|
35 7PY 0.01016 0.00508 0.00508 0.00000
|
||
|
36 7PZ -0.02218 -0.01109 -0.01109 0.00000
|
||
|
37 8D 0 0.01819 0.00909 0.00909 0.00000
|
||
|
38 8D+1 0.02190 0.01095 0.01095 0.00000
|
||
|
39 8D-1 0.02190 0.01095 0.01095 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.01724 -0.00862 -0.00862 0.00000
|
||
|
43 9D+1 0.01192 0.00596 0.00596 0.00000
|
||
|
44 9D-1 0.01192 0.00596 0.00596 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 N 7.028536 -0.028536
|
||
|
2 N -0.028536 7.028536
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 N 0.000000 0.000000
|
||
|
2 N 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 N 0.000000 0.000000
|
||
|
2 N 0.000000 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 N 0.000000 0.000000
|
||
|
2 N 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 39.3031
|
||
|
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= -10.4559 YY= -10.4559 ZZ= -11.6553
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.3998 YY= 0.3998 ZZ= -0.7996
|
||
|
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= -9.2168 YYYY= -9.2168 ZZZZ= -31.4714 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -3.0723 XXZZ= -6.3283 YYZZ= -6.3283
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 2.359835887100D+01 E-N=-3.027317426640D+02 KE= 1.086509561964D+02
|
||
|
Symmetry AG KE= 5.330994692241D+01
|
||
|
Symmetry B1G KE= 1.030682144884D-34
|
||
|
Symmetry B2G KE= 4.628200415967D-31
|
||
|
Symmetry B3G KE= 1.694742281336D-31
|
||
|
Symmetry AU KE= 6.786337936219D-34
|
||
|
Symmetry B1U KE= 4.887243298981D+01
|
||
|
Symmetry B2U KE= 3.234288142072D+00
|
||
|
Symmetry B3U KE= 3.234288142072D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (SGG)--O -15.698804 22.116212
|
||
|
2 (SGU)--O -15.695401 22.146299
|
||
|
3 (SGG)--O -1.478528 2.544851
|
||
|
4 (SGU)--O -0.781530 2.289918
|
||
|
5 (SGG)--O -0.634267 1.993911
|
||
|
6 (PIU)--O -0.614969 1.617144
|
||
|
7 (PIU)--O -0.614969 1.617144
|
||
|
8 (SGU)--V 0.103826 0.158916
|
||
|
9 (PIG)--V 0.124185 0.928647
|
||
|
10 (PIG)--V 0.124185 0.928647
|
||
|
11 (SGG)--V 0.140180 0.327801
|
||
|
12 (PIU)--V 0.150416 0.256603
|
||
|
13 (PIU)--V 0.150416 0.256603
|
||
|
14 (SGG)--V 0.196164 0.291325
|
||
|
15 (PIG)--V 0.252785 1.204374
|
||
|
16 (PIG)--V 0.252785 1.204374
|
||
|
17 (SGU)--V 0.325261 0.494397
|
||
|
18 (DLTG)--V 0.586049 0.759072
|
||
|
19 (DLTG)--V 0.586049 0.759072
|
||
|
20 (SGG)--V 0.690627 1.057186
|
||
|
21 (SGU)--V 0.713303 1.583068
|
||
|
22 (PIU)--V 0.800657 1.026667
|
||
|
23 (PIU)--V 0.800657 1.026667
|
||
|
24 (DLTU)--V 0.866139 0.962030
|
||
|
25 (DLTU)--V 0.866139 0.962030
|
||
|
26 (SGU)--V 0.947230 1.842937
|
||
|
27 (PIG)--V 0.981595 1.846637
|
||
|
28 (PIG)--V 0.981595 1.846637
|
||
|
29 (PIU)--V 1.084295 2.731102
|
||
|
30 (PIU)--V 1.084295 2.731102
|
||
|
31 (SGG)--V 1.135630 2.821449
|
||
|
32 (SGU)--V 1.331247 4.234882
|
||
|
33 (PIG)--V 1.383960 2.582153
|
||
|
34 (PIG)--V 1.383960 2.582153
|
||
|
35 (SGG)--V 1.901215 2.917555
|
||
|
36 (PIU)--V 2.223725 3.337870
|
||
|
37 (PIU)--V 2.223725 3.337870
|
||
|
38 (DLTG)--V 2.244529 3.116164
|
||
|
39 (DLTG)--V 2.244529 3.116164
|
||
|
40 (DLTU)--V 2.651891 3.541255
|
||
|
41 (DLTU)--V 2.651891 3.541255
|
||
|
42 (SGG)--V 2.956353 4.259506
|
||
|
43 (SGU)--V 2.996896 4.362422
|
||
|
44 (PIG)--V 3.132716 4.248133
|
||
|
45 (PIG)--V 3.132716 4.248133
|
||
|
46 (SGU)--V 3.335945 6.133931
|
||
|
Total kinetic energy from orbitals= 1.086509561964D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 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
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 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
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 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 Thu Apr 4 19:11:19 2019, MaxMem= 13421772800 cpu: 4.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\N2\LOOS\04-Apr-2019\0
|
||
|
\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\
|
||
|
Version=ES64L-G09RevD.01\State=1-SGG\HF=-108.9605031\MP2=-109.2780313\
|
||
|
MP3=-109.2732551\PUHF=-108.9605031\PMP2-0=-109.2780313\MP4SDQ=-109.281
|
||
|
8205\CCSD=-109.2805626\CCSD(T)=-109.2940123\RMSD=2.888e-09\PG=D*H [C*(
|
||
|
N1.N1)]\\@
|
||
|
|
||
|
|
||
|
"MATHEMATICS IS THE ART OF GIVING THE SAME NAME
|
||
|
TO DIFFERENT THINGS."
|
||
|
- H. POINCARE
|
||
|
Job cpu time: 0 days 0 hours 48 minutes 7.2 seconds.
|
||
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 19:11:20 2019.
|