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srDFT_G2/G09/Mixed_core/Molecules/vtz/CH.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=CH.inp
Output=CH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189544.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189545.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 16:50:26 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C
H 1 RCH
Variables:
RCH 1.13063
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= 12 1
AtmWgt= 12.0000000 1.0078250
NucSpn= 0 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460
AtZNuc= 6.0000000 1.0000000
Leave Link 101 at Tue Mar 26 16:50:26 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.130626
---------------------------------------------------------------------
Stoichiometry CH(2)
Framework group C*V[C*(HC)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.161518
2 1 0 0.000000 0.000000 -0.969108
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703
Leave Link 202 at Tue Mar 26 16:50:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 34 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.305224793630
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.305224793630
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.305224793630
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.305224793630
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.305224793630
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.305224793630
0.7610000000D+00 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.831348761781
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.831348761781
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.831348761781
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.831348761781
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.831348761781
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.831348761781
0.1057000000D+01 0.1000000000D+01
There are 24 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
There are 20 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
44 basis functions, 69 primitive gaussians, 50 cartesian basis functions
4 alpha electrons 3 beta electrons
nuclear repulsion energy 2.8082347012 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 16:50:27 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 44 RedAO= T EigKep= 5.87D-03 NBF= 20 4 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
Leave Link 302 at Tue Mar 26 16:50:27 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 16:50:27 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -38.2224309857338
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI)
Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
(DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (PI) (PI) (SG) (SG)
Leave Link 401 at Tue Mar 26 16:50:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2475875.
IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649
LenX= 33266649 LenY= 33263708
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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -38.2656688797774
DIIS: error= 3.67D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.2656688797774 IErMin= 1 ErrMin= 3.67D-02
ErrMax= 3.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 4.28D-02
IDIUse=3 WtCom= 6.33D-01 WtEn= 3.67D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.166 Goal= None Shift= 0.000
GapD= 0.166 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.88D-03 MaxDP=3.32D-02 OVMax= 3.00D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.2708182216342 Delta-E= -0.005149341857 Rises=F Damp=T
DIIS: error= 1.98D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.2708182216342 IErMin= 2 ErrMin= 1.98D-02
ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-02 BMatP= 4.28D-02
IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01
Coeff-Com: -0.110D+01 0.210D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.883D+00 0.188D+01
Gap= 0.132 Goal= None Shift= 0.000
RMSDP=1.07D-03 MaxDP=1.87D-02 DE=-5.15D-03 OVMax= 1.07D-02
Cycle 3 Pass 1 IDiag 1:
E= -38.2766114772085 Delta-E= -0.005793255574 Rises=F Damp=F
DIIS: error= 1.28D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.2766114772085 IErMin= 3 ErrMin= 1.28D-03
ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 1.20D-02
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02
Coeff-Com: -0.225D+00 0.401D+00 0.823D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.222D+00 0.396D+00 0.826D+00
Gap= 0.132 Goal= None Shift= 0.000
RMSDP=1.61D-04 MaxDP=5.73D-03 DE=-5.79D-03 OVMax= 4.88D-03
Cycle 4 Pass 1 IDiag 1:
E= -38.2766677165950 Delta-E= -0.000056239387 Rises=F Damp=F
DIIS: error= 3.81D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.2766677165950 IErMin= 4 ErrMin= 3.81D-04
ErrMax= 3.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 5.37D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03
Coeff-Com: 0.375D-01-0.660D-01-0.384D+00 0.141D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.374D-01-0.658D-01-0.382D+00 0.141D+01
Gap= 0.132 Goal= None Shift= 0.000
RMSDP=7.53D-05 MaxDP=2.03D-03 DE=-5.62D-05 OVMax= 2.06D-03
Cycle 5 Pass 1 IDiag 1:
E= -38.2766756619819 Delta-E= -0.000007945387 Rises=F Damp=F
DIIS: error= 9.57D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.2766756619819 IErMin= 5 ErrMin= 9.57D-05
ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 3.87D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.198D-01-0.381D-01 0.984D-01-0.317D+00 0.124D+01
Coeff: 0.198D-01-0.381D-01 0.984D-01-0.317D+00 0.124D+01
Gap= 0.132 Goal= None Shift= 0.000
RMSDP=1.43D-05 MaxDP=2.75D-04 DE=-7.95D-06 OVMax= 4.08D-04
Cycle 6 Pass 1 IDiag 1:
E= -38.2766759337421 Delta-E= -0.000000271760 Rises=F Damp=F
DIIS: error= 3.16D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.2766759337421 IErMin= 6 ErrMin= 3.16D-05
ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.16D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.199D-02-0.432D-02 0.523D-01-0.133D+00 0.140D+00 0.943D+00
Coeff: 0.199D-02-0.432D-02 0.523D-01-0.133D+00 0.140D+00 0.943D+00
Gap= 0.132 Goal= None Shift= 0.000
RMSDP=3.81D-06 MaxDP=1.27D-04 DE=-2.72D-07 OVMax= 9.82D-05
Cycle 7 Pass 1 IDiag 1:
E= -38.2766759524137 Delta-E= -0.000000018672 Rises=F Damp=F
DIIS: error= 3.81D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.2766759524137 IErMin= 7 ErrMin= 3.81D-06
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 2.21D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.201D-03-0.294D-03-0.931D-02 0.266D-01-0.408D-01-0.222D+00
Coeff-Com: 0.125D+01
Coeff: 0.201D-03-0.294D-03-0.931D-02 0.266D-01-0.408D-01-0.222D+00
Coeff: 0.125D+01
Gap= 0.132 Goal= None Shift= 0.000
RMSDP=8.24D-07 MaxDP=1.10D-05 DE=-1.87D-08 OVMax= 1.77D-05
Cycle 8 Pass 1 IDiag 1:
E= -38.2766759531329 Delta-E= -0.000000000719 Rises=F Damp=F
DIIS: error= 5.78D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.2766759531329 IErMin= 8 ErrMin= 5.78D-07
ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 5.18D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.956D-04 0.173D-03 0.936D-03-0.277D-02 0.421D-02 0.280D-01
Coeff-Com: -0.290D+00 0.126D+01
Coeff: -0.956D-04 0.173D-03 0.936D-03-0.277D-02 0.421D-02 0.280D-01
Coeff: -0.290D+00 0.126D+01
Gap= 0.132 Goal= None Shift= 0.000
RMSDP=1.54D-07 MaxDP=2.08D-06 DE=-7.19D-10 OVMax= 3.05D-06
Cycle 9 Pass 1 IDiag 1:
E= -38.2766759531470 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 1.54D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.2766759531470 IErMin= 9 ErrMin= 1.54D-07
ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 5.72D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.431D-05 0.801D-05 0.140D-04-0.941D-04-0.205D-03 0.551D-02
Coeff-Com: 0.477D-02-0.138D+00 0.113D+01
Coeff: -0.431D-05 0.801D-05 0.140D-04-0.941D-04-0.205D-03 0.551D-02
Coeff: 0.477D-02-0.138D+00 0.113D+01
Gap= 0.132 Goal= None Shift= 0.000
RMSDP=1.62D-08 MaxDP=6.44D-07 DE=-1.40D-11 OVMax= 4.56D-07
Cycle 10 Pass 1 IDiag 1:
E= -38.2766759531473 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 8.15D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -38.2766759531473 IErMin=10 ErrMin= 8.15D-09
ErrMax= 8.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-15 BMatP= 4.73D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.616D-06 0.135D-05-0.239D-04 0.742D-04-0.137D-03-0.908D-03
Coeff-Com: 0.325D-02 0.262D-02-0.139D+00 0.113D+01
Coeff: -0.616D-06 0.135D-05-0.239D-04 0.742D-04-0.137D-03-0.908D-03
Coeff: 0.325D-02 0.262D-02-0.139D+00 0.113D+01
Gap= 0.132 Goal= None Shift= 0.000
RMSDP=9.72D-10 MaxDP=2.57D-08 DE=-2.98D-13 OVMax= 2.48D-08
SCF Done: E(ROHF) = -38.2766759531 A.U. after 10 cycles
NFock= 10 Conv=0.97D-09 -V/T= 2.0010
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 3.824034401371D+01 PE=-9.480783921669D+01 EE= 1.548258454862D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 26 16:50:29 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 2.23D-04
Largest core mixing into a valence orbital is 3.59D-05
Largest valence mixing into a core orbital is 2.58D-04
Largest core mixing into a valence orbital is 5.46D-05
Range of M.O.s used for correlation: 2 44
NBasis= 44 NAE= 4 NBE= 3 NFC= 1 NFV= 0
NROrb= 43 NOA= 3 NOB= 2 NVA= 40 NVB= 41
Singles contribution to E2= -0.2835518419D-02
Leave Link 801 at Tue Mar 26 16:50:30 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 3 LenV= 33299497
LASXX= 28832 LTotXX= 28832 LenRXX= 28832
LTotAB= 31768 MaxLAS= 164475 LenRXY= 164475
NonZer= 178020 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 914203
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 2 LenV= 33299497
LASXX= 19919 LTotXX= 19919 LenRXX= 109650
LTotAB= 18975 MaxLAS= 109650 LenRXY= 18975
NonZer= 118680 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 849521
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4163675977D-02 E2= -0.1188601957D-01
alpha-beta T2 = 0.3149311343D-01 E2= -0.8836170000D-01
beta-beta T2 = 0.1082375624D-02 E2= -0.3025497933D-02
ANorm= 0.1019023076D+01
E2 = -0.1061087359D+00 EUMP2 = -0.38382784689075D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.38276675953D+02 E(PMP2)= -0.38382784689D+02
Leave Link 804 at Tue Mar 26 16:50:30 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395.
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= 990 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= 16
NAB= 6 NAA= 3 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
MP4(R+Q)= 0.20878026D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.6473489D-02 conv= 1.00D-05.
RLE energy= -0.1038479000
E3= -0.18588403D-01 EROMP3= -0.38401373092D+02
E4(SDQ)= -0.36065790D-02 ROMP4(SDQ)= -0.38404979671D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.10379668 E(Corr)= -38.380472632
NORM(A)= 0.10180242D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.3566330D-01 conv= 1.00D-05.
RLE energy= -0.1058380495
DE(Corr)= -0.12194128 E(CORR)= -38.398617236 Delta=-1.81D-02
NORM(A)= 0.10189022D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.2624551D-01 conv= 1.00D-05.
RLE energy= -0.1161004444
DE(Corr)= -0.12247652 E(CORR)= -38.399152474 Delta=-5.35D-04
NORM(A)= 0.10245530D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 7.4952974D-02 conv= 1.00D-05.
RLE energy= -0.1308710155
DE(Corr)= -0.12562129 E(CORR)= -38.402297246 Delta=-3.14D-03
NORM(A)= 0.10361064D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 6.7632348D-03 conv= 1.00D-05.
RLE energy= -0.1292393762
DE(Corr)= -0.13039773 E(CORR)= -38.407073684 Delta=-4.78D-03
NORM(A)= 0.10349441D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 5.7590833D-03 conv= 1.00D-05.
RLE energy= -0.1302721022
DE(Corr)= -0.12991681 E(CORR)= -38.406592760 Delta= 4.81D-04
NORM(A)= 0.10359941D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 9.6776026D-04 conv= 1.00D-05.
RLE energy= -0.1302535306
DE(Corr)= -0.13025951 E(CORR)= -38.406935464 Delta=-3.43D-04
NORM(A)= 0.10359862D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.9922385D-04 conv= 1.00D-05.
RLE energy= -0.1302481470
DE(Corr)= -0.13024962 E(CORR)= -38.406925574 Delta= 9.89D-06
NORM(A)= 0.10359842D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 9.1055109D-05 conv= 1.00D-05.
RLE energy= -0.1302486009
DE(Corr)= -0.13024818 E(CORR)= -38.406924130 Delta= 1.44D-06
NORM(A)= 0.10359867D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.9142614D-05 conv= 1.00D-05.
RLE energy= -0.1302489813
DE(Corr)= -0.13024855 E(CORR)= -38.406924503 Delta=-3.73D-07
NORM(A)= 0.10359878D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 6.4833083D-06 conv= 1.00D-05.
RLE energy= -0.1302490129
DE(Corr)= -0.13024897 E(CORR)= -38.406924920 Delta=-4.17D-07
NORM(A)= 0.10359879D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.3577325D-06 conv= 1.00D-05.
RLE energy= -0.1302489625
DE(Corr)= -0.13024898 E(CORR)= -38.406924933 Delta=-1.35D-08
NORM(A)= 0.10359879D+01
CI/CC converged in 12 iterations to DelEn=-1.35D-08 Conv= 1.00D-07 ErrA1= 2.36D-06 Conv= 1.00D-05
Largest amplitude= 9.04D-02
Time for triples= 6.94 seconds.
T4(CCSD)= -0.33988464D-02
T5(CCSD)= 0.15750133D-04
CCSD(T)= -0.38410308029D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 16:53:01 2019, MaxMem= 33554432 cpu: 9.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (?A)
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
(DLTA) (DLTA) (?B) (?B) (?B) (?B) (?C) (?C) (?C)
(PI) (PI) (?D) (?D) (?D) (PI) (PI) (SG) (PI) (PI)
(SG) (SG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -11.32539 -0.86988 -0.47338 -0.41408
Alpha virt. eigenvalues -- 0.03709 0.16417 0.40846 0.42999 0.49220
Alpha virt. eigenvalues -- 0.51535 0.60663 0.74184 0.75771 0.83997
Alpha virt. eigenvalues -- 0.84045 1.14320 1.21785 1.22116 1.61793
Alpha virt. eigenvalues -- 2.28588 2.31858 2.36897 2.54519 2.82383
Alpha virt. eigenvalues -- 2.82388 2.93448 2.93496 2.94111 2.94121
Alpha virt. eigenvalues -- 3.24052 3.25075 3.25163 3.38978 3.39620
Alpha virt. eigenvalues -- 3.55384 3.84617 3.84636 4.11486 4.12115
Alpha virt. eigenvalues -- 4.83751 4.98205 4.99490 5.06766 8.45069
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O V
Eigenvalues -- -11.32539 -0.86988 -0.47338 -0.41408 0.03709
1 1 C 1S 0.97937 -0.17718 -0.10042 0.00000 0.00000
2 2S -0.00995 0.45363 0.28002 0.00000 0.00000
3 3S 0.04000 0.10925 0.07399 0.00000 0.00000
4 4S 0.00179 0.23851 0.37075 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.24800
6 5PY 0.00000 0.00000 0.00000 0.34569 0.00000
7 5PZ -0.00257 -0.08466 0.25039 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29158
9 6PY 0.00000 0.00000 0.00000 0.48455 0.00000
10 6PZ 0.00279 -0.11190 0.31262 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.64976
12 7PY 0.00000 0.00000 0.00000 0.35918 0.00000
13 7PZ -0.00020 -0.02536 0.20072 0.00000 0.00000
14 8D 0 0.00042 0.01423 -0.01598 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00268
16 8D-1 0.00000 0.00000 0.00000 -0.00766 0.00000
17 8D+2 -0.00022 -0.00043 -0.00007 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00087 0.02050 -0.02759 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.03432
21 9D-1 0.00000 0.00000 0.00000 -0.02774 0.00000
22 9D+2 -0.00019 -0.00305 -0.00095 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00008 -0.00399 -0.00067 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00088
26 10F-1 0.00000 0.00000 0.00000 -0.00328 0.00000
27 10F+2 0.00001 -0.00073 0.00297 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00275
30 10F-3 0.00000 0.00000 0.00000 -0.00002 0.00000
31 2 H 1S 0.00035 0.14066 -0.12574 0.00000 0.00000
32 2S 0.00292 0.19077 -0.24176 0.00000 0.00000
33 3S -0.00064 0.04273 -0.12483 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00866
35 4PY 0.00000 0.00000 0.00000 0.00767 0.00000
36 4PZ -0.00003 0.01412 -0.00893 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01162
38 5PY 0.00000 0.00000 0.00000 0.01938 0.00000
39 5PZ 0.00123 0.01394 -0.01460 0.00000 0.00000
40 6D 0 -0.00027 0.00343 -0.00337 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00201
42 6D-1 0.00000 0.00000 0.00000 0.00323 0.00000
43 6D+2 0.00000 0.00036 -0.00068 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.16417 0.40846 0.42999 0.49220 0.51535
1 1 C 1S 0.05688 0.01564 0.00000 0.00000 0.04252
2 2S -0.17459 -0.10373 0.00000 0.00000 -0.62287
3 3S -0.03634 0.02490 0.00000 0.00000 -0.15670
4 4S -1.83014 -1.77846 0.00000 0.00000 2.33292
5 5PX 0.00000 0.00000 0.00000 -0.26403 0.00000
6 5PY 0.00000 0.00000 -0.21275 0.00000 0.00000
7 5PZ 0.11499 -0.06454 0.00000 0.00000 -0.16004
8 6PX 0.00000 0.00000 0.00000 -0.94846 0.00000
9 6PY 0.00000 0.00000 -0.82894 0.00000 0.00000
10 6PZ 0.29935 0.11286 0.00000 0.00000 -1.25062
11 7PX 0.00000 0.00000 0.00000 1.16615 0.00000
12 7PY 0.00000 0.00000 1.27772 0.00000 0.00000
13 7PZ 1.11401 2.01851 0.00000 0.00000 -0.06172
14 8D 0 0.00209 0.02094 0.00000 0.00000 0.04532
15 8D+1 0.00000 0.00000 0.00000 0.01487 0.00000
16 8D-1 0.00000 0.00000 0.01392 0.00000 0.00000
17 8D+2 -0.00023 0.00168 0.00000 0.00000 -0.00372
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.14901 -0.30878 0.00000 0.00000 0.25819
20 9D+1 0.00000 0.00000 0.00000 -0.04150 0.00000
21 9D-1 0.00000 0.00000 -0.04790 0.00000 0.00000
22 9D+2 0.00270 0.00321 0.00000 0.00000 0.01080
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00994 0.05654 0.00000 0.00000 -0.06680
25 10F+1 0.00000 0.00000 0.00000 0.01378 0.00000
26 10F-1 0.00000 0.00000 0.01077 0.00000 0.00000
27 10F+2 0.00094 0.00002 0.00000 0.00000 -0.00193
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 -0.00281 0.00000
30 10F-3 0.00000 0.00000 -0.00184 0.00000 0.00000
31 2 H 1S 0.02056 0.05145 0.00000 0.00000 -0.00973
32 2S 0.16573 1.88480 0.00000 0.00000 -1.60766
33 3S 2.62919 0.77754 0.00000 0.00000 -0.46590
34 4PX 0.00000 0.00000 0.00000 0.01066 0.00000
35 4PY 0.00000 0.00000 0.01062 0.00000 0.00000
36 4PZ -0.02727 0.02669 0.00000 0.00000 -0.02874
37 5PX 0.00000 0.00000 0.00000 -0.13950 0.00000
38 5PY 0.00000 0.00000 -0.10829 0.00000 0.00000
39 5PZ 0.22901 0.33715 0.00000 0.00000 -0.52519
40 6D 0 0.01251 0.03028 0.00000 0.00000 -0.08111
41 6D+1 0.00000 0.00000 0.00000 -0.00595 0.00000
42 6D-1 0.00000 0.00000 -0.00476 0.00000 0.00000
43 6D+2 0.00024 0.00090 0.00000 0.00000 -0.00105
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.60663 0.74184 0.75771 0.83997 0.84045
1 1 C 1S 0.09006 0.00000 0.00000 0.00000 -0.00157
2 2S -0.46183 0.00000 0.00000 0.00000 0.00892
3 3S -0.17861 0.00000 0.00000 0.00000 -0.00026
4 4S 4.08765 0.00000 0.00000 0.00000 -0.11787
5 5PX 0.00000 0.00000 -0.05393 0.00000 0.00000
6 5PY 0.00000 -0.04840 0.00000 0.00000 0.00000
7 5PZ 0.25524 0.00000 0.00000 0.00000 -0.00418
8 6PX 0.00000 0.00000 -0.17579 0.00000 0.00000
9 6PY 0.00000 -0.14896 0.00000 0.00000 0.00000
10 6PZ -0.63181 0.00000 0.00000 0.00000 0.04555
11 7PX 0.00000 0.00000 -0.14698 0.00000 0.00000
12 7PY 0.00000 -0.16561 0.00000 0.00000 0.00000
13 7PZ -1.94678 0.00000 0.00000 0.00000 0.04192
14 8D 0 0.04831 0.00000 0.00000 0.00000 0.00123
15 8D+1 0.00000 0.00000 0.01207 0.00000 0.00000
16 8D-1 0.00000 0.00713 0.00000 0.00000 0.00000
17 8D+2 -0.00189 0.00000 0.00000 0.00000 -0.03482
18 8D-2 0.00000 0.00000 0.00000 -0.03484 0.00000
19 9D 0 0.87262 0.00000 0.00000 0.00000 -0.03666
20 9D+1 0.00000 0.00000 -0.56770 0.00000 0.00000
21 9D-1 0.00000 -0.56378 0.00000 0.00000 0.00000
22 9D+2 0.02063 0.00000 0.00000 0.00000 1.01762
23 9D-2 0.00000 0.00000 0.00000 1.01790 0.00000
24 10F 0 -0.11137 0.00000 0.00000 0.00000 0.00447
25 10F+1 0.00000 0.00000 -0.00363 0.00000 0.00000
26 10F-1 0.00000 -0.00520 0.00000 0.00000 0.00000
27 10F+2 0.00121 0.00000 0.00000 0.00000 -0.01361
28 10F-2 0.00000 0.00000 0.00000 -0.01361 0.00000
29 10F+3 0.00000 0.00000 -0.00070 0.00000 0.00000
30 10F-3 0.00000 -0.00058 0.00000 0.00000 0.00000
31 2 H 1S 0.14471 0.00000 0.00000 0.00000 -0.00139
32 2S -1.34693 0.00000 0.00000 0.00000 0.07208
33 3S -2.98978 0.00000 0.00000 0.00000 0.06673
34 4PX 0.00000 0.00000 -0.05909 0.00000 0.00000
35 4PY 0.00000 -0.05735 0.00000 0.00000 0.00000
36 4PZ -0.00184 0.00000 0.00000 0.00000 0.00100
37 5PX 0.00000 0.00000 0.63569 0.00000 0.00000
38 5PY 0.00000 0.63884 0.00000 0.00000 0.00000
39 5PZ -1.37673 0.00000 0.00000 0.00000 0.05066
40 6D 0 -0.10370 0.00000 0.00000 0.00000 0.00418
41 6D+1 0.00000 0.00000 -0.01382 0.00000 0.00000
42 6D-1 0.00000 -0.01263 0.00000 0.00000 0.00000
43 6D+2 0.00073 0.00000 0.00000 0.00000 0.00046
44 6D-2 0.00000 0.00000 0.00000 0.00047 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.14320 1.21785 1.22116 1.61793 2.28588
1 1 C 1S 0.00460 0.00000 0.00000 0.01480 0.00000
2 2S -0.03606 0.00000 0.00000 -1.42631 0.00000
3 3S 0.06453 0.00000 0.00000 -0.49634 0.00000
4 4S -1.69873 0.00000 0.00000 -3.21441 0.00000
5 5PX 0.00000 -0.05385 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.05337 0.00000 -1.27298
7 5PZ 0.01967 0.00000 0.00000 0.34442 0.00000
8 6PX 0.00000 -0.32115 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.29735 0.00000 1.50557
10 6PZ 0.60988 0.00000 0.00000 2.31884 0.00000
11 7PX 0.00000 -0.39893 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.40835 0.00000 -0.54886
13 7PZ 1.22311 0.00000 0.00000 1.56440 0.00000
14 8D 0 0.00763 0.00000 0.00000 0.00571 0.00000
15 8D+1 0.00000 -0.03438 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.03182 0.00000 -0.00009
17 8D+2 -0.00211 0.00000 0.00000 -0.00267 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -1.69258 0.00000 0.00000 -1.57233 0.00000
20 9D+1 0.00000 1.30649 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 1.30325 0.00000 -0.10749
22 9D+2 -0.00133 0.00000 0.00000 -0.00474 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.10281 0.00000 0.00000 0.06794 0.00000
25 10F+1 0.00000 -0.06940 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.06925 0.00000 -0.05002
27 10F+2 0.00080 0.00000 0.00000 0.00123 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 -0.00099 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.00086 0.00000 0.01294
31 2 H 1S -0.07141 0.00000 0.00000 0.16163 0.00000
32 2S 2.61735 0.00000 0.00000 3.98862 0.00000
33 3S 0.31184 0.00000 0.00000 1.85299 0.00000
34 4PX 0.00000 -0.09858 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 -0.09876 0.00000 0.02253
36 4PZ 0.09450 0.00000 0.00000 -0.13405 0.00000
37 5PX 0.00000 1.53735 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 1.53624 0.00000 -0.18931
39 5PZ 0.04098 0.00000 0.00000 2.97618 0.00000
40 6D 0 0.04508 0.00000 0.00000 0.05372 0.00000
41 6D+1 0.00000 0.06871 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.06639 0.00000 -0.01074
43 6D+2 -0.00108 0.00000 0.00000 0.00113 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 2.31858 2.36897 2.54519 2.82383 2.82388
1 1 C 1S 0.00000 0.02687 0.16939 0.00000 -0.00581
2 2S 0.00000 -0.57580 -0.75274 0.00000 0.00706
3 3S 0.00000 -0.33462 -0.74737 0.00000 0.01760
4 4S 0.00000 -1.23810 -2.16166 0.00000 0.04703
5 5PX -1.28525 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.13239 -1.19188 0.00000 0.03092
8 6PX 1.47598 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.97591 3.49302 0.00000 -0.08279
11 7PX -0.54383 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.75061 0.37983 0.00000 -0.00257
14 8D 0 0.00000 -0.27552 -0.07324 0.00000 -0.00586
15 8D+1 0.00135 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 0.00033 -0.00516 0.00000 -0.07512
18 8D-2 0.00000 0.00000 0.00000 -0.07538 0.00000
19 9D 0 0.00000 -0.38989 -1.21060 0.00000 0.03546
20 9D+1 -0.10190 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 -0.00063 0.00162 0.00000 0.11885
23 9D-2 0.00000 0.00000 0.00000 0.11893 0.00000
24 10F 0 0.00000 0.52395 0.06747 0.00000 -0.00346
25 10F+1 -0.05625 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.01630 0.02234 0.00000 0.82999
28 10F-2 0.00000 0.00000 0.00000 0.83046 0.00000
29 10F+3 0.01255 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -1.15414 -0.25461 0.00000 -0.02410
32 2S 0.00000 3.21360 3.89417 0.00000 -0.05120
33 3S 0.00000 0.07340 0.54101 0.00000 -0.01967
34 4PX 0.02016 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.04644 0.08694 0.00000 -0.00260
37 5PX -0.17877 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 1.10510 1.92432 0.00000 -0.03372
40 6D 0 0.00000 0.05967 0.24723 0.00000 -0.00955
41 6D+1 -0.01186 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00471 -0.00600 0.00000 -0.37468
44 6D-2 0.00000 0.00000 0.00000 -0.37482 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.93448 2.93496 2.94111 2.94121 3.24052
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00789
2 2S 0.00000 0.00000 0.00000 0.00000 -0.17132
3 3S 0.00000 0.00000 0.00000 0.00000 0.06441
4 4S 0.00000 0.00000 0.00000 0.00000 -0.55822
5 5PX 0.04783 0.00000 0.00377 0.00000 0.00000
6 5PY 0.00000 0.03959 0.00000 -0.00645 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.07595
8 6PX 0.01607 0.00000 -0.03111 0.00000 0.00000
9 6PY 0.00000 0.01756 0.00000 -0.04209 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.35053
11 7PX -0.09353 0.00000 0.03133 0.00000 0.00000
12 7PY 0.00000 -0.07892 0.00000 0.06362 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.45469
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.93361
15 8D+1 0.61672 0.00000 -0.16895 0.00000 0.00000
16 8D-1 0.00000 0.52898 0.00000 -0.37142 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.28358
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.97439
20 9D+1 -0.28607 0.00000 0.08589 0.00000 0.00000
21 9D-1 0.00000 -0.25298 0.00000 0.18613 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.14181
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.29417
25 10F+1 -0.52576 0.00000 0.12844 0.00000 0.00000
26 10F-1 0.00000 -0.44192 0.00000 0.29263 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.01455
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.25223 0.00000 0.96753 0.00000 0.00000
30 10F-3 0.00000 0.56489 0.00000 0.82501 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.16215
32 2S 0.00000 0.00000 0.00000 0.00000 1.25832
33 3S 0.00000 0.00000 0.00000 0.00000 0.01109
34 4PX -0.33345 0.00000 0.08756 0.00000 0.00000
35 4PY 0.00000 -0.28698 0.00000 0.19718 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.56124
37 5PX 0.31262 0.00000 -0.07057 0.00000 0.00000
38 5PY 0.00000 0.26179 0.00000 -0.16644 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 -0.18517
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.07748
41 6D+1 -0.27823 0.00000 0.07506 0.00000 0.00000
42 6D-1 0.00000 -0.24021 0.00000 0.16733 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00469
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 3.25075 3.25163 3.38978 3.39620 3.55384
1 1 C 1S 0.00000 0.00048 0.00000 0.00000 -0.19366
2 2S 0.00000 -0.04306 0.00000 0.00000 -0.04237
3 3S 0.00000 0.01022 0.00000 0.00000 0.56344
4 4S 0.00000 -0.13316 0.00000 0.00000 1.34284
5 5PX 0.00000 0.00000 0.09909 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.09452 0.00000
7 5PZ 0.00000 0.01758 0.00000 0.00000 0.04337
8 6PX 0.00000 0.00000 -0.32808 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.32336 0.00000
10 6PZ 0.00000 0.08979 0.00000 0.00000 -1.00981
11 7PX 0.00000 0.00000 -0.13520 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.14002 0.00000
13 7PZ 0.00000 0.11092 0.00000 0.00000 -0.45392
14 8D 0 0.00000 0.22986 0.00000 0.00000 0.04288
15 8D+1 0.00000 0.00000 -0.87793 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.87278 0.00000
17 8D+2 0.00000 1.14300 0.00000 0.00000 -0.00610
18 8D-2 1.17768 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.24383 0.00000 0.00000 0.65656
20 9D+1 0.00000 0.00000 0.90408 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.90539 0.00000
22 9D+2 0.00000 -0.57929 0.00000 0.00000 -0.00234
23 9D-2 -0.59639 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.06863 0.00000 0.00000 -0.92059
25 10F+1 0.00000 0.00000 -0.83816 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 -0.84144 0.00000
27 10F+2 0.00000 0.06371 0.00000 0.00000 0.01166
28 10F-2 0.06546 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00961 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 -0.00932 0.00000
31 2 H 1S 0.00000 -0.04574 0.00000 0.00000 -0.91616
32 2S 0.00000 0.32005 0.00000 0.00000 -0.72351
33 3S 0.00000 -0.00209 0.00000 0.00000 -0.83137
34 4PX 0.00000 0.00000 -0.07398 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 -0.08391 0.00000
36 4PZ 0.00000 0.14303 0.00000 0.00000 0.20747
37 5PX 0.00000 0.00000 0.75508 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.76181 0.00000
39 5PZ 0.00000 -0.04567 0.00000 0.00000 -0.88916
40 6D 0 0.00000 0.01722 0.00000 0.00000 -0.54961
41 6D+1 0.00000 0.00000 0.17114 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.16848 0.00000
43 6D+2 0.00000 0.00297 0.00000 0.00000 0.03595
44 6D-2 0.00389 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 3.84617 3.84636 4.11486 4.12115 4.83751
1 1 C 1S 0.00000 0.00486 0.00000 0.00000 0.64235
2 2S 0.00000 0.00089 0.00000 0.00000 1.53011
3 3S 0.00000 -0.01500 0.00000 0.00000 -1.22364
4 4S 0.00000 -0.03800 0.00000 0.00000 0.45830
5 5PX 0.00000 0.00000 0.02066 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.02017 0.00000
7 5PZ 0.00000 0.00226 0.00000 0.00000 0.36192
8 6PX 0.00000 0.00000 0.22504 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.22692 0.00000
10 6PZ 0.00000 0.02100 0.00000 0.00000 -0.58709
11 7PX 0.00000 0.00000 0.17534 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.17456 0.00000
13 7PZ 0.00000 0.01590 0.00000 0.00000 -0.47427
14 8D 0 0.00000 0.00206 0.00000 0.00000 -0.75811
15 8D+1 0.00000 0.00000 -0.00118 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.00562 0.00000
17 8D+2 0.00000 -0.01675 0.00000 0.00000 -0.00332
18 8D-2 -0.01689 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.02026 0.00000 0.00000 0.58675
20 9D+1 0.00000 0.00000 -0.33704 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.33568 0.00000
22 9D+2 0.00000 -0.16600 0.00000 0.00000 0.00126
23 9D-2 -0.16602 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.02994 0.00000 0.00000 0.20012
25 10F+1 0.00000 0.00000 -0.09651 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 -0.09883 0.00000
27 10F+2 0.00000 0.62460 0.00000 0.00000 0.00142
28 10F-2 0.62471 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00109 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 -0.00111 0.00000
31 2 H 1S 0.00000 0.02517 0.00000 0.00000 0.31998
32 2S 0.00000 0.01831 0.00000 0.00000 -1.18692
33 3S 0.00000 0.02535 0.00000 0.00000 -0.46233
34 4PX 0.00000 0.00000 1.20101 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 1.19842 0.00000
36 4PZ 0.00000 -0.00876 0.00000 0.00000 1.11046
37 5PX 0.00000 0.00000 -1.03249 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 -1.03208 0.00000
39 5PZ 0.00000 0.02507 0.00000 0.00000 -1.07661
40 6D 0 0.00000 0.01828 0.00000 0.00000 0.38950
41 6D+1 0.00000 0.00000 -0.51251 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 -0.51667 0.00000
43 6D+2 0.00000 0.98958 0.00000 0.00000 0.00174
44 6D-2 0.99022 0.00000 0.00000 0.00000 0.00000
41 42 43 44
V V V V
Eigenvalues -- 4.98205 4.99490 5.06766 8.45069
1 1 C 1S 0.00000 0.00000 0.04689 -1.56384
2 2S 0.00000 0.00000 -0.70507 -7.01295
3 3S 0.00000 0.00000 -0.68532 2.23721
4 4S 0.00000 0.00000 -0.60098 -2.29390
5 5PX 0.13630 0.00000 0.00000 0.00000
6 5PY 0.00000 0.13647 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.59560 -0.35779
8 6PX -0.78364 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.78316 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.51252 6.11867
11 7PX 0.00818 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00746 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.23880 1.28650
14 8D 0 0.00000 0.00000 -0.21732 -1.00406
15 8D+1 0.59378 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.59406 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00015 0.00057
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.16810 -2.52559
20 9D+1 0.53653 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.53716 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00003 -0.00005
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.60429 0.94165
25 10F+1 -0.96495 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.96845 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00218 0.00015
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00089 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.00089 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.93534 0.05577
32 2S 0.00000 0.00000 1.67287 8.73155
33 3S 0.00000 0.00000 0.38780 0.74089
34 4PX 0.45293 0.00000 0.00000 0.00000
35 4PY 0.00000 0.45549 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.67425 0.94797
37 5PX 0.73819 0.00000 0.00000 0.00000
38 5PY 0.00000 0.73828 0.00000 0.00000
39 5PZ 0.00000 0.00000 1.70777 4.56423
40 6D 0 0.00000 0.00000 1.11076 1.29438
41 6D+1 1.32160 0.00000 0.00000 0.00000
42 6D-1 0.00000 1.31946 0.00000 0.00000
43 6D+2 0.00000 0.00000 -0.00124 0.00019
44 6D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.00064
2 2S -0.11824 0.28429
3 3S 0.01239 0.06988 0.01901
4 4S -0.07774 0.21200 0.05356 0.19435
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 -0.01266 0.03173 0.00917 0.07263 0.00000
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 -0.00884 0.03675 0.01102 0.08922 0.00000
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 -0.01586 0.04470 0.01207 0.06837 0.00000
14 8D 0 -0.00051 0.00198 0.00039 -0.00253 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 -0.00013 -0.00021 -0.00006 -0.00013 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00171 0.00158 0.00016 -0.00534 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 0.00045 -0.00165 -0.00041 -0.00108 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00085 -0.00200 -0.00048 -0.00120 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00015 0.00050 0.00014 0.00093 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01195 0.02859 0.00608 -0.01307 0.00000
32 2S -0.00666 0.01881 0.00307 -0.04413 0.00000
33 3S 0.00433 -0.01556 -0.00459 -0.03609 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00164 0.00391 0.00088 0.00006 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00020 0.00223 0.00049 -0.00208 0.00000
40 6D 0 -0.00053 0.00062 0.00012 -0.00043 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 -0.00003 -0.00001 -0.00017 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.11950
7 5PZ 0.00000 0.06987
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.16751 0.00000 0.00000 0.23479
10 6PZ 0.00000 0.08774 0.00000 0.00000 0.11026
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.12417 0.00000 0.00000 0.17404 0.00000
13 7PZ 0.00000 0.05241 0.00000 0.00000 0.06559
14 8D 0 0.00000 -0.00521 0.00000 0.00000 -0.00659
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.00265 0.00000 0.00000 -0.00371 0.00000
17 8D+2 0.00000 0.00002 0.00000 0.00000 0.00003
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00864 0.00000 0.00000 -0.01092
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00959 0.00000 0.00000 -0.01344 0.00000
22 9D+2 0.00000 0.00002 0.00000 0.00000 0.00004
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00017 0.00000 0.00000 0.00024
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00113 0.00000 0.00000 -0.00159 0.00000
27 10F+2 0.00000 0.00081 0.00000 0.00000 0.00101
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.00001 0.00000 0.00000 -0.00001 0.00000
31 2 H 1S 0.00000 -0.04339 0.00000 0.00000 -0.05505
32 2S 0.00000 -0.07669 0.00000 0.00000 -0.09692
33 3S 0.00000 -0.03487 0.00000 0.00000 -0.04381
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00265 0.00000 0.00000 0.00372 0.00000
36 4PZ 0.00000 -0.00343 0.00000 0.00000 -0.00437
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00670 0.00000 0.00000 0.00939 0.00000
39 5PZ 0.00000 -0.00484 0.00000 0.00000 -0.00612
40 6D 0 0.00000 -0.00113 0.00000 0.00000 -0.00144
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00112 0.00000 0.00000 0.00156 0.00000
43 6D+2 0.00000 -0.00020 0.00000 0.00000 -0.00025
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.12901
13 7PZ 0.00000 0.00000 0.04093
14 8D 0 0.00000 0.00000 -0.00357 0.00046
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.00275 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00606 0.00073 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.00996 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.00011 -0.00003 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.00003 -0.00005 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.00118 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00061 -0.00006 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.00001 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.02881 0.00401 0.00000
32 2S 0.00000 0.00000 -0.05337 0.00658 0.00000
33 3S 0.00000 0.00000 -0.02614 0.00260 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00276 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00215 0.00034 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00696 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00328 0.00043 0.00000
40 6D 0 0.00000 0.00000 -0.00076 0.00010 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00116 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 -0.00015 0.00002 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00006
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00001 0.00000 0.00118
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00021 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.00004 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00003 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.00010 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.00005 0.00000 0.00635 0.00000
32 2S 0.00000 -0.00007 0.00000 0.01058 0.00000
33 3S 0.00000 -0.00001 0.00000 0.00432 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00006 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00001 0.00000 0.00054 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00015 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00001 0.00000 0.00069 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00016 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00003 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00077
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00001 0.00000 0.00002
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00009 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.00031 0.00000 -0.00048 0.00000
32 2S 0.00000 -0.00035 0.00000 -0.00060 0.00000
33 3S 0.00000 -0.00001 0.00000 -0.00009 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00021 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00003 0.00000 -0.00005 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00054 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00003 0.00000 -0.00005 0.00000
40 6D 0 0.00000 -0.00001 0.00000 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00001
27 10F+2 0.00000 0.00001
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.00048 0.00000 0.00000 0.00000
32 2S 0.00000 -0.00086 0.00000 0.00000 0.00000
33 3S 0.00000 -0.00040 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00003 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00006 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03560
32 2S 0.05723 0.09485
33 3S 0.02171 0.03833 0.01741
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006
36 4PZ 0.00311 0.00485 0.00172 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00015
39 5PZ 0.00380 0.00619 0.00242 0.00000 0.00000
40 6D 0 0.00091 0.00147 0.00057 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
43 6D+2 0.00014 0.00023 0.00010 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00028
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00038
39 5PZ 0.00033 0.00000 0.00000 0.00041
40 6D 0 0.00008 0.00000 0.00000 0.00010 0.00002
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00006 0.00000 0.00000
43 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00001
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.00064
2 2S -0.11824 0.28429
3 3S 0.01239 0.06988 0.01901
4 4S -0.07774 0.21200 0.05356 0.19435
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 -0.01266 0.03173 0.00917 0.07263 0.00000
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 -0.00884 0.03675 0.01102 0.08922 0.00000
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 -0.01586 0.04470 0.01207 0.06837 0.00000
14 8D 0 -0.00051 0.00198 0.00039 -0.00253 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 -0.00013 -0.00021 -0.00006 -0.00013 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00171 0.00158 0.00016 -0.00534 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 0.00045 -0.00165 -0.00041 -0.00108 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00085 -0.00200 -0.00048 -0.00120 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00015 0.00050 0.00014 0.00093 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01195 0.02859 0.00608 -0.01307 0.00000
32 2S -0.00666 0.01881 0.00307 -0.04413 0.00000
33 3S 0.00433 -0.01556 -0.00459 -0.03609 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00164 0.00391 0.00088 0.00006 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00020 0.00223 0.00049 -0.00208 0.00000
40 6D 0 -0.00053 0.00062 0.00012 -0.00043 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 -0.00003 -0.00001 -0.00017 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.06987
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.08774 0.00000 0.00000 0.11026
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 0.00000 0.05241 0.00000 0.00000 0.06559
14 8D 0 0.00000 -0.00521 0.00000 0.00000 -0.00659
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 0.00002 0.00000 0.00000 0.00003
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00864 0.00000 0.00000 -0.01092
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 0.00002 0.00000 0.00000 0.00004
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00017 0.00000 0.00000 0.00024
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00081 0.00000 0.00000 0.00101
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.04339 0.00000 0.00000 -0.05505
32 2S 0.00000 -0.07669 0.00000 0.00000 -0.09692
33 3S 0.00000 -0.03487 0.00000 0.00000 -0.04381
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00343 0.00000 0.00000 -0.00437
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00484 0.00000 0.00000 -0.00612
40 6D 0 0.00000 -0.00113 0.00000 0.00000 -0.00144
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 -0.00020 0.00000 0.00000 -0.00025
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.04093
14 8D 0 0.00000 0.00000 -0.00357 0.00046
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 -0.00001 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00606 0.00073 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 -0.00011 -0.00003 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.00003 -0.00005 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00061 -0.00006 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.02881 0.00401 0.00000
32 2S 0.00000 0.00000 -0.05337 0.00658 0.00000
33 3S 0.00000 0.00000 -0.02614 0.00260 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00215 0.00034 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00328 0.00043 0.00000
40 6D 0 0.00000 0.00000 -0.00076 0.00010 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 -0.00015 0.00002 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00001 0.00000 0.00118
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 -0.00004 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.00010 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.00005 0.00000 0.00635 0.00000
32 2S 0.00000 -0.00007 0.00000 0.01058 0.00000
33 3S 0.00000 -0.00001 0.00000 0.00432 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00001 0.00000 0.00054 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00001 0.00000 0.00069 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00016 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00003 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00001 0.00000 0.00002
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.00031 0.00000 -0.00048 0.00000
32 2S 0.00000 -0.00035 0.00000 -0.00060 0.00000
33 3S 0.00000 -0.00001 0.00000 -0.00009 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00003 0.00000 -0.00005 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00003 0.00000 -0.00005 0.00000
40 6D 0 0.00000 -0.00001 0.00000 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00001
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.00048 0.00000 0.00000 0.00000
32 2S 0.00000 -0.00086 0.00000 0.00000 0.00000
33 3S 0.00000 -0.00040 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03560
32 2S 0.05723 0.09485
33 3S 0.02171 0.03833 0.01741
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00311 0.00485 0.00172 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00380 0.00619 0.00242 0.00000 0.00000
40 6D 0 0.00091 0.00147 0.00057 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00014 0.00023 0.00010 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00028
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000
39 5PZ 0.00033 0.00000 0.00000 0.00041
40 6D 0 0.00008 0.00000 0.00000 0.00010 0.00002
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.00128
2 2S -0.02444 0.56858
3 3S 0.01281 0.10692 0.03802
4 4S -0.02293 0.35397 0.05740 0.38870
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 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000 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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00017 0.01237 0.00105 -0.00660 0.00000
32 2S -0.00092 0.01751 0.00170 -0.04954 0.00000
33 3S 0.00069 -0.01666 -0.00284 -0.05510 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00006 0.00164 0.00027 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00006 0.00239 0.00047 -0.00143 0.00000
40 6D 0 -0.00008 0.00020 0.00006 -0.00003 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.11950
7 5PZ 0.00000 0.13974
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.10244 0.00000 0.00000 0.23479
10 6PZ 0.00000 0.10732 0.00000 0.00000 0.22052
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.02756 0.00000 0.00000 0.11739 0.00000
13 7PZ 0.00000 0.02326 0.00000 0.00000 0.08847
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.01025 0.00000 0.00000 0.04409
32 2S 0.00000 0.03111 0.00000 0.00000 0.10501
33 3S 0.00000 0.00579 0.00000 0.00000 0.02500
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00012 0.00000 0.00000 0.00057 0.00000
36 4PZ 0.00000 0.00150 0.00000 0.00000 0.00235
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00106 0.00000 0.00000 0.00390 0.00000
39 5PZ 0.00000 0.00263 0.00000 0.00000 0.00386
40 6D 0 0.00000 0.00068 0.00000 0.00000 0.00022
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00017 0.00000 0.00000 0.00037 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.12901
13 7PZ 0.00000 0.00000 0.08187
14 8D 0 0.00000 0.00000 0.00000 0.00092
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 0.00078 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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.01951 0.00172 0.00000
32 2S 0.00000 0.00000 0.06478 0.00195 0.00000
33 3S 0.00000 0.00000 0.02755 0.00012 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00035 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00001 0.00021 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00306 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00046 0.00007 0.00000
40 6D 0 0.00000 0.00000 -0.00007 0.00004 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00009 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00006
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 0.00236
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00011 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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00594 0.00000
32 2S 0.00000 0.00000 0.00000 0.00871 0.00000
33 3S 0.00000 0.00000 0.00000 0.00096 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00007 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00019 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00077
22 9D+2 0.00000 0.00002
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00003
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00033 0.00000
32 2S 0.00000 0.00000 0.00000 0.00013 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00032 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00001
27 10F+2 0.00000 0.00002
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00001 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.07119
32 2S 0.08085 0.18970
33 3S 0.01622 0.06047 0.03482
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00009
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00056
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00038
39 5PZ 0.00040 0.00000 0.00000 0.00082
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00005
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00001
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96623 0.98312 0.98312 0.00000
2 2S 1.02250 0.51125 0.51125 0.00000
3 3S 0.21586 0.10793 0.10793 0.00000
4 4S 0.66444 0.33222 0.33222 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.25085 0.25085 0.00000 0.25085
7 5PZ 0.32229 0.16114 0.16114 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.45946 0.45946 0.00000 0.45946
10 6PZ 0.59684 0.29842 0.29842 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.27745 0.27745 0.00000 0.27745
13 7PZ 0.30493 0.15246 0.15246 0.00000
14 8D 0 0.00582 0.00291 0.00291 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00022 0.00022 0.00000 0.00022
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 0.01863 0.00931 0.00931 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00129 0.00129 0.00000 0.00129
22 9D+2 0.00002 0.00001 0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00051 0.00026 0.00026 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00002 -0.00002 0.00000 -0.00002
27 10F+2 0.00002 0.00001 0.00001 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.25676 0.12838 0.12838 0.00000
32 2S 0.51146 0.25573 0.25573 0.00000
33 3S 0.09702 0.04851 0.04851 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00126 0.00126 0.00000 0.00126
36 4PZ 0.00701 0.00350 0.00350 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00881 0.00881 0.00000 0.00881
39 5PZ 0.00861 0.00431 0.00431 0.00000
40 6D 0 0.00104 0.00052 0.00052 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00067 0.00067 0.00000 0.00067
43 6D+2 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 C 5.828330 0.279014
2 H 0.279014 0.613643
Atomic-Atomic Spin Densities.
1 2
1 C 0.979135 0.010118
2 H 0.010118 0.000628
Mulliken charges and spin densities:
1 2
1 C -0.107343 0.989254
2 H 0.107343 0.010746
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 19.5324
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.5811 Tot= 1.5811
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.6003 YY= -7.6861 ZZ= -7.7225
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.4027 YY= -0.6832 ZZ= -0.7195
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1283 XYY= 0.0000
XXY= 0.0000 XXZ= -0.5199 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.7734 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.2615 YYYY= -9.4789 ZZZZ= -15.2033 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.4567 XXZZ= -3.5994 YYZZ= -4.3430
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.808234701212D+00 E-N=-9.480783921835D+01 KE= 3.824034401371D+01
Symmetry A1 KE= 3.703236614103D+01
Symmetry A2 KE= 3.096508334240D-36
Symmetry B1 KE= 9.058383248562D-33
Symmetry B2 KE= 1.207977872687D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -11.325391 16.045617
2 O -0.869877 1.299277
3 O -0.473377 1.171289
4 O -0.414081 1.207978
5 V 0.037092 0.757688
6 V 0.164174 0.460139
7 V 0.408463 0.619718
8 V 0.429991 0.945487
9 V 0.492200 1.285643
10 V 0.515345 1.218482
11 V 0.606634 1.511008
12 V 0.741843 1.032998
13 V 0.757706 1.035801
14 V 0.839972 1.093651
15 V 0.840449 1.093717
16 V 1.143199 1.384842
17 V 1.217850 1.401674
18 V 1.221159 1.398428
19 V 1.617926 2.786437
20 V 2.285877 5.056109
21 V 2.318580 5.154635
22 V 2.368967 3.444199
23 V 2.545186 5.378213
24 V 2.823829 3.264145
25 V 2.823884 3.265506
26 V 2.934479 3.681825
27 V 2.934962 3.611769
28 V 2.941105 3.442781
29 V 2.941206 3.514054
30 V 3.240523 4.299037
31 V 3.250752 4.446661
32 V 3.251632 4.437074
33 V 3.389781 4.213179
34 V 3.396197 4.206717
35 V 3.553838 4.612353
36 V 3.846166 4.183507
37 V 3.846358 4.183708
38 V 4.114857 4.641352
39 V 4.121152 4.639827
40 V 4.837513 8.493387
41 V 4.982053 5.552944
42 V 4.994902 5.554155
43 V 5.067664 6.131114
44 V 8.450689 17.870777
Total kinetic energy from orbitals= 3.944832188640D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.632897 1.264501 -0.631604
2 Atom -0.066693 0.000449 0.066244
--------------------------------------------------------
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 -0.6329 -84.929 -30.305 -28.329 1.0000 0.0000 0.0000
1 C(13) Bbb -0.6316 -84.755 -30.243 -28.271 0.0000 0.0000 1.0000
Bcc 1.2645 169.684 60.547 56.600 0.0000 1.0000 0.0000
Baa -0.0667 -35.584 -12.697 -11.870 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0004 0.239 0.085 0.080 0.0000 1.0000 0.0000
Bcc 0.0662 35.345 12.612 11.790 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 16:53:01 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H1(2)\LOOS\26-Mar-2019\
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\Ve
rsion=ES64L-G09RevD.01\HF=-38.276676\MP2=-38.3827847\MP3=-38.4013731\P
UHF=-38.276676\PMP2-0=-38.3827847\MP4SDQ=-38.4049797\CCSD=-38.4069249\
CCSD(T)=-38.410308\RMSD=9.723e-10\PG=C*V [C*(H1C1)]\\@
Sometimes the fool who rushes in gets the job done.
-- Al Bernstein
Job cpu time: 0 days 0 hours 0 minutes 11.5 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 16:53:01 2019.
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