loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0b8e15a568
srDFT_G2/G09/Molecules/vdz/small_core/C2H4.out
Pierre-Francois Loos 88fb89e88b LC At VQZ
2019-03-29 16:37:51 +01:00

2204 lines
135 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=C2H4.inp
Output=C2H4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2540.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2541.
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
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 13:05:45 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 RCC
H 1 RCH 2 HCC
H 1 RCH 2 HCC 3 180. 0
H 2 RCH 1 HCC 3 0. 0
H 2 RCH 1 HCC 3 180. 0
Variables:
RCC 1.32719
RCH 1.08577
HCC 121.95018
NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6
IAtWgt= 12 12 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 13:05:45 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 6 0 0.000000 0.000000 1.327189
3 1 0 0.921289 0.000000 -0.574572
4 1 0 -0.921289 0.000000 -0.574572
5 1 0 0.921289 0.000000 1.901761
6 1 0 -0.921289 0.000000 1.901761
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.327189 0.000000
3 H 1.085775 2.113165 0.000000
4 H 1.085775 2.113165 1.842578 0.000000
5 H 2.113165 1.085775 2.476333 3.086635 0.000000
6 H 2.113165 1.085775 3.086635 2.476333 1.842578
6
6 H 0.000000
Stoichiometry C2H4
Framework group D2H[C2"(C.C),SG(H4)]
Deg. of freedom 3
Full point group D2H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.663594
2 6 0 0.000000 0.000000 -0.663594
3 1 0 0.000000 0.921289 1.238166
4 1 0 0.000000 -0.921289 1.238166
5 1 0 0.000000 0.921289 -1.238166
6 1 0 0.000000 -0.921289 -1.238166
---------------------------------------------------------------------
Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140
Leave Link 202 at Wed Mar 27 13:05:45 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 64 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.254011736008
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.254011736008
0.5500000000D+00 0.1000000000D+01
Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.254011736008
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.254011736008
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.254011736008
0.1596000000D+00 0.1000000000D+01
Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.254011736008
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.254011736008
0.1517000000D+00 0.1000000000D+01
Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.254011736008
0.5500000000D+00 0.1000000000D+01
Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.740983911482 2.339795424280
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.740983911482 2.339795424280
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.740983911482 2.339795424280
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 -1.740983911482 2.339795424280
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.740983911482 2.339795424280
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.740983911482 2.339795424280
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 19 S 3 bf 39 - 39 0.000000000000 1.740983911482 -2.339795424280
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 20 S 1 bf 40 - 40 0.000000000000 1.740983911482 -2.339795424280
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 21 P 1 bf 41 - 43 0.000000000000 1.740983911482 -2.339795424280
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.740983911482 -2.339795424280
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 23 S 1 bf 45 - 45 0.000000000000 -1.740983911482 -2.339795424280
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.740983911482 -2.339795424280
0.7270000000D+00 0.1000000000D+01
There are 12 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 7 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 12 symmetry adapted cartesian basis functions of B1U symmetry.
There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
There are 4 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 4 symmetry adapted basis functions of B2G symmetry.
There are 7 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 7 symmetry adapted basis functions of B2U symmetry.
There are 4 symmetry adapted basis functions of B3U symmetry.
48 basis functions, 94 primitive gaussians, 50 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 33.4056044609 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= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 13:05:46 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 48 RedAO= T EigKep= 6.59D-03 NBF= 11 2 4 7 2 11 7 4
NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 2 11 7 4
Leave Link 302 at Wed Mar 27 13:05:46 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 13:05:46 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -78.2172761135729
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U)
(B3U) (AG) (B1U) (B2G) (B2U) (B3G) (B1U) (AG)
(B1G) (B3U) (B1U) (B3G) (AU) (AG) (B2U) (B3G)
(B2G) (AG) (B1U) (B2U) (B1G) (B3U) (B1U) (B2G)
(AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G)
The electronic state of the initial guess is 1-AG.
Leave Link 401 at Wed Mar 27 13:05:46 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1575106.
IVT= 27074 IEndB= 27074 NGot= 33554432 MDV= 33335063
LenX= 33335063 LenY= 33332122
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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -77.9109958847849
DIIS: error= 7.23D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -77.9109958847849 IErMin= 1 ErrMin= 7.23D-02
ErrMax= 7.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01
IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.488 Goal= None Shift= 0.000
GapD= 0.488 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.51D-03 MaxDP=1.06D-01 OVMax= 1.43D-01
Cycle 2 Pass 1 IDiag 1:
E= -78.0229985054178 Delta-E= -0.112002620633 Rises=F Damp=F
DIIS: error= 2.14D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -78.0229985054178 IErMin= 2 ErrMin= 2.14D-02
ErrMax= 2.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 1.23D-01
IDIUse=3 WtCom= 7.86D-01 WtEn= 2.14D-01
Coeff-Com: 0.235D+00 0.765D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.185D+00 0.815D+00
Gap= 0.554 Goal= None Shift= 0.000
RMSDP=2.23D-03 MaxDP=2.42D-02 DE=-1.12D-01 OVMax= 4.00D-02
Cycle 3 Pass 1 IDiag 1:
E= -78.0396633241579 Delta-E= -0.016664818740 Rises=F Damp=F
DIIS: error= 4.34D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -78.0396633241579 IErMin= 3 ErrMin= 4.34D-03
ErrMax= 4.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 1.66D-02
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.34D-02
Coeff-Com: -0.303D-01 0.523D-01 0.978D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.289D-01 0.500D-01 0.979D+00
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=2.99D-04 MaxDP=4.49D-03 DE=-1.67D-02 OVMax= 7.99D-03
Cycle 4 Pass 1 IDiag 1:
E= -78.0400669267768 Delta-E= -0.000403602619 Rises=F Damp=F
DIIS: error= 5.27D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -78.0400669267768 IErMin= 4 ErrMin= 5.27D-04
ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 3.27D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03
Coeff-Com: 0.406D-02-0.219D-01-0.206D+00 0.122D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.404D-02-0.218D-01-0.205D+00 0.122D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=5.93D-05 MaxDP=4.52D-04 DE=-4.04D-04 OVMax= 1.27D-03
Cycle 5 Pass 1 IDiag 1:
E= -78.0400752824941 Delta-E= -0.000008355717 Rises=F Damp=F
DIIS: error= 7.83D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -78.0400752824941 IErMin= 5 ErrMin= 7.83D-05
ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 4.17D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.215D-03 0.362D-03-0.257D-02-0.140D+00 0.114D+01
Coeff: 0.215D-03 0.362D-03-0.257D-02-0.140D+00 0.114D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=1.24D-05 MaxDP=9.44D-05 DE=-8.36D-06 OVMax= 2.44D-04
Cycle 6 Pass 1 IDiag 1:
E= -78.0400754897830 Delta-E= -0.000000207289 Rises=F Damp=F
DIIS: error= 8.87D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -78.0400754897830 IErMin= 6 ErrMin= 8.87D-06
ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 8.54D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-03 0.288D-03 0.431D-02 0.138D-01-0.295D+00 0.128D+01
Coeff: -0.117D-03 0.288D-03 0.431D-02 0.138D-01-0.295D+00 0.128D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=2.37D-06 MaxDP=1.63D-05 DE=-2.07D-07 OVMax= 3.04D-05
Cycle 7 Pass 1 IDiag 1:
E= -78.0400754938467 Delta-E= -0.000000004064 Rises=F Damp=F
DIIS: error= 1.05D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -78.0400754938467 IErMin= 7 ErrMin= 1.05D-06
ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.72D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.344D-04-0.961D-04-0.137D-02-0.257D-02 0.806D-01-0.401D+00
Coeff-Com: 0.132D+01
Coeff: 0.344D-04-0.961D-04-0.137D-02-0.257D-02 0.806D-01-0.401D+00
Coeff: 0.132D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=1.98D-07 MaxDP=2.25D-06 DE=-4.06D-09 OVMax= 3.52D-06
Cycle 8 Pass 1 IDiag 1:
E= -78.0400754938932 Delta-E= -0.000000000046 Rises=F Damp=F
DIIS: error= 1.03D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -78.0400754938932 IErMin= 8 ErrMin= 1.03D-07
ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.02D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.676D-05 0.186D-04 0.267D-03 0.426D-03-0.151D-01 0.766D-01
Coeff-Com: -0.291D+00 0.123D+01
Coeff: -0.676D-05 0.186D-04 0.267D-03 0.426D-03-0.151D-01 0.766D-01
Coeff: -0.291D+00 0.123D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=1.93D-08 MaxDP=1.46D-07 DE=-4.65D-11 OVMax= 3.09D-07
Cycle 9 Pass 1 IDiag 1:
E= -78.0400754938935 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.71D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -78.0400754938935 IErMin= 9 ErrMin= 1.71D-08
ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-15 BMatP= 1.69D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.966D-06-0.241D-05-0.374D-04-0.696D-04 0.218D-02-0.110D-01
Coeff-Com: 0.432D-01-0.297D+00 0.126D+01
Coeff: 0.966D-06-0.241D-05-0.374D-04-0.696D-04 0.218D-02-0.110D-01
Coeff: 0.432D-01-0.297D+00 0.126D+01
Gap= 0.545 Goal= None Shift= 0.000
RMSDP=2.64D-09 MaxDP=2.04D-08 DE=-2.84D-13 OVMax= 5.14D-08
SCF Done: E(ROHF) = -78.0400754939 A.U. after 9 cycles
NFock= 9 Conv=0.26D-08 -V/T= 2.0019
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.789489351860D+01 PE=-2.480036012254D+02 EE= 5.866302775198D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 13:05:47 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= 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
Range of M.O.s used for correlation: 1 48
NBasis= 48 NAE= 8 NBE= 8 NFC= 0 NFV= 0
NROrb= 48 NOA= 8 NOB= 8 NVA= 40 NVB= 40
Singles contribution to E2= -0.4645568497D-16
Leave Link 801 at Wed Mar 27 13:05:47 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 8 LenV= 33329729
LASXX= 51989 LTotXX= 51989 LenRXX= 109995
LTotAB= 58006 MaxLAS= 193536 LenRXY= 0
NonZer= 161984 LenScr= 720896 LnRSAI= 193536
LnScr1= 720896 LExtra= 0 Total= 1745323
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 8 LenV= 33329729
LASXX= 51989 LTotXX= 51989 LenRXX= 91781
LTotAB= 39792 MaxLAS= 193536 LenRXY= 0
NonZer= 143770 LenScr= 720896 LnRSAI= 193536
LnScr1= 720896 LExtra= 0 Total= 1727109
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1123606627D-01 E2= -0.3091398126D-01
alpha-beta T2 = 0.7902677297D-01 E2= -0.2178105549D+00
beta-beta T2 = 0.1123606627D-01 E2= -0.3091398126D-01
ANorm= 0.1049523180D+01
E2 = -0.2796385174D+00 EUMP2 = -0.78319714011304D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.78040075494D+02 E(PMP2)= -0.78319714011D+02
Leave Link 804 at Wed Mar 27 13:05:48 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=1518054.
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= 1176 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= 184
NAB= 64 NAA= 28 NBB= 28.
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
MP4(R+Q)= 0.31130074D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.1353620D-02 conv= 1.00D-05.
RLE energy= -0.2737140614
E3= -0.25077385D-01 EROMP3= -0.78344791397D+02
E4(SDQ)= -0.37872406D-02 ROMP4(SDQ)= -0.78348578637D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27358583 E(Corr)= -78.313661322
NORM(A)= 0.10470078D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.8374949D-01 conv= 1.00D-05.
RLE energy= -0.2792609557
DE(Corr)= -0.29816832 E(CORR)= -78.338243813 Delta=-2.46D-02
NORM(A)= 0.10490449D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.2208246D-01 conv= 1.00D-05.
RLE energy= -0.2904166337
DE(Corr)= -0.29993064 E(CORR)= -78.340006131 Delta=-1.76D-03
NORM(A)= 0.10541555D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 2.1112795D-01 conv= 1.00D-05.
RLE energy= -0.3064203619
DE(Corr)= -0.30320165 E(CORR)= -78.343277144 Delta=-3.27D-03
NORM(A)= 0.10636929D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.4018439D-02 conv= 1.00D-05.
RLE energy= -0.3087078098
DE(Corr)= -0.30849113 E(CORR)= -78.348566620 Delta=-5.29D-03
NORM(A)= 0.10654013D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 9.0220033D-03 conv= 1.00D-05.
RLE energy= -0.3094808137
DE(Corr)= -0.30922696 E(CORR)= -78.349302449 Delta=-7.36D-04
NORM(A)= 0.10659542D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 6.4263620D-04 conv= 1.00D-05.
RLE energy= -0.3094778657
DE(Corr)= -0.30947903 E(CORR)= -78.349554523 Delta=-2.52D-04
NORM(A)= 0.10659561D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.6410635D-04 conv= 1.00D-05.
RLE energy= -0.3094789699
DE(Corr)= -0.30947939 E(CORR)= -78.349554882 Delta=-3.59D-07
NORM(A)= 0.10659556D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 4.0047744D-05 conv= 1.00D-05.
RLE energy= -0.3094786920
DE(Corr)= -0.30947864 E(CORR)= -78.349554131 Delta= 7.51D-07
NORM(A)= 0.10659557D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.3083407D-05 conv= 1.00D-05.
RLE energy= -0.3094787989
DE(Corr)= -0.30947880 E(CORR)= -78.349554291 Delta=-1.61D-07
NORM(A)= 0.10659557D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.1246215D-06 conv= 1.00D-05.
RLE energy= -0.3094788185
DE(Corr)= -0.30947881 E(CORR)= -78.349554299 Delta=-7.54D-09
NORM(A)= 0.10659557D+01
CI/CC converged in 11 iterations to DelEn=-7.54D-09 Conv= 1.00D-07 ErrA1= 3.12D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 8 8 9 9 -0.135407D+00
Largest amplitude= 1.35D-01
Time for triples= 228.60 seconds.
T4(CCSD)= -0.10092206D-01
T5(CCSD)= 0.26626737D-03
CCSD(T)= -0.78359380237D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 13:13:34 2019, MaxMem= 33554432 cpu: 238.6
(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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U)
(B3U) (AG) (B1U) (B2G) (B2U) (B3G) (B1U) (AG)
(B1G) (B1U) (B3G) (B3U) (AU) (AG) (B3G) (B2U)
(B2G) (AG) (B1U) (B2U) (B1G) (B3U) (B2G) (B1U)
(AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -11.23592 -11.23422 -1.03274 -0.78924 -0.63734
Alpha occ. eigenvalues -- -0.58583 -0.50040 -0.37564
Alpha virt. eigenvalues -- 0.16934 0.20383 0.23237 0.23757 0.30370
Alpha virt. eigenvalues -- 0.46555 0.57919 0.60897 0.68767 0.70932
Alpha virt. eigenvalues -- 0.78268 0.80830 0.85957 0.93352 0.97580
Alpha virt. eigenvalues -- 1.00886 1.13113 1.23721 1.23949 1.26450
Alpha virt. eigenvalues -- 1.29455 1.59693 1.74299 1.75686 1.81538
Alpha virt. eigenvalues -- 1.85126 1.86359 1.90777 1.96530 1.98325
Alpha virt. eigenvalues -- 2.23349 2.25673 2.36486 2.43919 2.51320
Alpha virt. eigenvalues -- 2.64950 2.69888 2.81829 3.11545 3.40289
Molecular Orbital Coefficients:
1 2 3 4 5
(AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O
Eigenvalues -- -11.23592 -11.23422 -1.03274 -0.78924 -0.63734
1 1 C 1S 0.70497 0.70536 -0.15332 -0.11545 0.00000
2 2S 0.01232 0.01300 0.29691 0.23430 0.00000
3 3S -0.00407 -0.00649 0.19240 0.15660 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.31199
6 4PZ 0.00025 0.00012 -0.11905 0.16195 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11626
9 5PZ -0.00045 0.00106 -0.02534 0.07441 0.00000
10 6D 0 0.00028 0.00041 0.01927 -0.00988 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00040
13 6D+2 -0.00019 -0.00072 0.00226 -0.00613 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.70497 -0.70536 -0.15332 0.11545 0.00000
16 2S 0.01232 -0.01300 0.29691 -0.23430 0.00000
17 3S -0.00407 0.00649 0.19240 -0.15660 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.31199
20 4PZ -0.00025 0.00012 0.11905 0.16195 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.11626
23 5PZ 0.00045 0.00106 0.02534 0.07441 0.00000
24 6D 0 0.00028 -0.00041 0.01927 0.00988 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00040
27 6D+2 -0.00019 0.00072 0.00226 0.00613 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00017 -0.00039 0.11127 0.19756 0.20997
30 2S 0.00104 0.00070 0.00746 0.03561 0.06179
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00028 0.00046 -0.01457 -0.02077 -0.01097
33 3PZ 0.00005 0.00028 -0.01108 -0.00921 -0.01086
34 4 H 1S -0.00017 -0.00039 0.11127 0.19756 -0.20997
35 2S 0.00104 0.00070 0.00746 0.03561 -0.06179
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY -0.00028 -0.00046 0.01457 0.02077 -0.01097
38 3PZ 0.00005 0.00028 -0.01108 -0.00921 0.01086
39 5 H 1S -0.00017 0.00039 0.11127 -0.19756 0.20997
40 2S 0.00104 -0.00070 0.00746 -0.03561 0.06179
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00028 -0.00046 -0.01457 0.02077 -0.01097
43 3PZ -0.00005 0.00028 0.01108 -0.00921 0.01086
44 6 H 1S -0.00017 0.00039 0.11127 -0.19756 -0.20997
45 2S 0.00104 -0.00070 0.00746 -0.03561 -0.06179
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY -0.00028 0.00046 0.01457 -0.02077 -0.01097
48 3PZ -0.00005 0.00028 0.01108 -0.00921 -0.01086
6 7 8 9 10
(AG)--O (B3G)--O (B3U)--O (B2G)--V (AG)--V
Eigenvalues -- -0.58583 -0.50040 -0.37564 0.16934 0.20383
1 1 C 1S 0.00954 0.00000 0.00000 0.00000 -0.07059
2 2S -0.02747 0.00000 0.00000 0.00000 0.05142
3 3S 0.01199 0.00000 0.00000 0.00000 1.40085
4 4PX 0.00000 0.00000 0.38262 0.34224 0.00000
5 4PY 0.00000 0.29551 0.00000 0.00000 0.00000
6 4PZ 0.40442 0.00000 0.00000 0.00000 0.13632
7 5PX 0.00000 0.00000 0.29199 0.75733 0.00000
8 5PY 0.00000 0.12004 0.00000 0.00000 0.00000
9 5PZ 0.14439 0.00000 0.00000 0.00000 0.53647
10 6D 0 -0.01819 0.00000 0.00000 0.00000 0.00527
11 6D+1 0.00000 0.00000 -0.03244 0.02519 0.00000
12 6D-1 0.00000 0.04141 0.00000 0.00000 0.00000
13 6D+2 -0.01254 0.00000 0.00000 0.00000 -0.01516
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00954 0.00000 0.00000 0.00000 -0.07059
16 2S -0.02747 0.00000 0.00000 0.00000 0.05142
17 3S 0.01199 0.00000 0.00000 0.00000 1.40085
18 4PX 0.00000 0.00000 0.38262 -0.34224 0.00000
19 4PY 0.00000 -0.29551 0.00000 0.00000 0.00000
20 4PZ -0.40442 0.00000 0.00000 0.00000 -0.13632
21 5PX 0.00000 0.00000 0.29199 -0.75733 0.00000
22 5PY 0.00000 -0.12004 0.00000 0.00000 0.00000
23 5PZ -0.14439 0.00000 0.00000 0.00000 -0.53647
24 6D 0 -0.01819 0.00000 0.00000 0.00000 0.00527
25 6D+1 0.00000 0.00000 0.03244 0.02519 0.00000
26 6D-1 0.00000 0.04141 0.00000 0.00000 0.00000
27 6D+2 -0.01254 0.00000 0.00000 0.00000 -0.01516
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.16769 0.25369 0.00000 0.00000 -0.00940
30 2S 0.06381 0.13064 0.00000 0.00000 -0.93741
31 3PX 0.00000 0.00000 0.01318 0.01797 0.00000
32 3PY -0.01339 -0.00668 0.00000 0.00000 0.01003
33 3PZ 0.00265 -0.01174 0.00000 0.00000 0.00977
34 4 H 1S 0.16769 -0.25369 0.00000 0.00000 -0.00940
35 2S 0.06381 -0.13064 0.00000 0.00000 -0.93741
36 3PX 0.00000 0.00000 0.01318 0.01797 0.00000
37 3PY 0.01339 -0.00668 0.00000 0.00000 -0.01003
38 3PZ 0.00265 0.01174 0.00000 0.00000 0.00977
39 5 H 1S 0.16769 -0.25369 0.00000 0.00000 -0.00940
40 2S 0.06381 -0.13064 0.00000 0.00000 -0.93741
41 3PX 0.00000 0.00000 0.01318 -0.01797 0.00000
42 3PY -0.01339 0.00668 0.00000 0.00000 0.01003
43 3PZ -0.00265 -0.01174 0.00000 0.00000 -0.00977
44 6 H 1S 0.16769 0.25369 0.00000 0.00000 -0.00940
45 2S 0.06381 0.13064 0.00000 0.00000 -0.93741
46 3PX 0.00000 0.00000 0.01318 -0.01797 0.00000
47 3PY 0.01339 0.00668 0.00000 0.00000 -0.01003
48 3PZ -0.00265 0.01174 0.00000 0.00000 -0.00977
11 12 13 14 15
(B2U)--V (B1U)--V (B3G)--V (B1U)--V (AG)--V
Eigenvalues -- 0.23237 0.23757 0.30370 0.46555 0.57919
1 1 C 1S 0.00000 -0.08718 0.00000 -0.06230 0.00499
2 2S 0.00000 0.08090 0.00000 -0.01589 0.17459
3 3S 0.00000 1.55630 0.00000 3.71721 0.42671
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.22424 0.00000 -0.19602 0.00000 0.00000
6 4PZ 0.00000 0.08131 0.00000 -0.14179 -0.42317
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.77415 0.00000 -1.65052 0.00000 0.00000
9 5PZ 0.00000 0.34389 0.00000 -3.41707 1.04445
10 6D 0 0.00000 0.00042 0.00000 0.04430 0.04983
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00114 0.00000 -0.03443 0.00000 0.00000
13 6D+2 0.00000 -0.02552 0.00000 -0.03626 0.02949
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.08718 0.00000 0.06230 0.00499
16 2S 0.00000 -0.08090 0.00000 0.01589 0.17459
17 3S 0.00000 -1.55630 0.00000 -3.71721 0.42671
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.22424 0.00000 0.19602 0.00000 0.00000
20 4PZ 0.00000 0.08131 0.00000 -0.14179 0.42317
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.77415 0.00000 1.65052 0.00000 0.00000
23 5PZ 0.00000 0.34389 0.00000 -3.41707 -1.04445
24 6D 0 0.00000 -0.00042 0.00000 -0.04430 0.04983
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00114 0.00000 -0.03443 0.00000 0.00000
27 6D+2 0.00000 0.02552 0.00000 0.03626 0.02949
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.02892 -0.01703 -0.02104 0.11119 -0.23084
30 2S 1.18235 -1.08338 1.67898 0.72305 -0.05930
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY -0.01169 0.01828 -0.01567 0.01805 -0.00378
33 3PZ -0.00735 0.00534 -0.01762 0.00428 0.03409
34 4 H 1S -0.02892 -0.01703 0.02104 0.11119 -0.23084
35 2S -1.18235 -1.08338 -1.67898 0.72305 -0.05930
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY -0.01169 -0.01828 -0.01567 -0.01805 0.00378
38 3PZ 0.00735 0.00534 0.01762 0.00428 0.03409
39 5 H 1S 0.02892 0.01703 0.02104 -0.11119 -0.23084
40 2S 1.18235 1.08338 -1.67898 -0.72305 -0.05930
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PY -0.01169 -0.01828 0.01567 -0.01805 -0.00378
43 3PZ 0.00735 0.00534 -0.01762 0.00428 -0.03409
44 6 H 1S -0.02892 0.01703 -0.02104 -0.11119 -0.23084
45 2S -1.18235 1.08338 1.67898 -0.72305 -0.05930
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY -0.01169 0.01828 0.01567 0.01805 0.00378
48 3PZ -0.00735 0.00534 0.01762 0.00428 -0.03409
16 17 18 19 20
(B2U)--V (B3U)--V (AG)--V (B1U)--V (B2G)--V
Eigenvalues -- 0.60897 0.68767 0.70932 0.78268 0.80830
1 1 C 1S 0.00000 0.00000 -0.04344 -0.09223 0.00000
2 2S 0.00000 0.00000 -0.31162 0.21944 0.00000
3 3S 0.00000 0.00000 0.50856 0.58208 0.00000
4 4PX 0.00000 0.67076 0.00000 0.00000 -0.76590
5 4PY 0.05603 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.26072 -0.14386 0.00000
7 5PX 0.00000 -0.61481 0.00000 0.00000 1.13216
8 5PY -0.39519 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 -0.05148 -0.37810 0.00000
10 6D 0 0.00000 0.00000 -0.02934 -0.09892 0.00000
11 6D+1 0.00000 -0.11449 0.00000 0.00000 -0.09237
12 6D-1 0.14761 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.20853 0.18396 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.04344 0.09223 0.00000
16 2S 0.00000 0.00000 -0.31162 -0.21944 0.00000
17 3S 0.00000 0.00000 0.50856 -0.58208 0.00000
18 4PX 0.00000 0.67076 0.00000 0.00000 0.76590
19 4PY 0.05603 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.26072 -0.14386 0.00000
21 5PX 0.00000 -0.61481 0.00000 0.00000 -1.13216
22 5PY -0.39519 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.05148 -0.37810 0.00000
24 6D 0 0.00000 0.00000 -0.02934 0.09892 0.00000
25 6D+1 0.00000 0.11449 0.00000 0.00000 -0.09237
26 6D-1 -0.14761 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.20853 -0.18396 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.51791 0.00000 -0.48878 -0.53751 0.00000
30 2S -0.23084 0.00000 0.14432 0.45999 0.00000
31 3PX 0.00000 0.02009 0.00000 0.00000 -0.03284
32 3PY 0.01453 0.00000 -0.08723 -0.09544 0.00000
33 3PZ 0.06838 0.00000 -0.02551 -0.06147 0.00000
34 4 H 1S -0.51791 0.00000 -0.48878 -0.53751 0.00000
35 2S 0.23084 0.00000 0.14432 0.45999 0.00000
36 3PX 0.00000 0.02009 0.00000 0.00000 -0.03284
37 3PY 0.01453 0.00000 0.08723 0.09544 0.00000
38 3PZ -0.06838 0.00000 -0.02551 -0.06147 0.00000
39 5 H 1S 0.51791 0.00000 -0.48878 0.53751 0.00000
40 2S -0.23084 0.00000 0.14432 -0.45999 0.00000
41 3PX 0.00000 0.02009 0.00000 0.00000 0.03284
42 3PY 0.01453 0.00000 -0.08723 0.09544 0.00000
43 3PZ -0.06838 0.00000 0.02551 -0.06147 0.00000
44 6 H 1S -0.51791 0.00000 -0.48878 0.53751 0.00000
45 2S 0.23084 0.00000 0.14432 -0.45999 0.00000
46 3PX 0.00000 0.02009 0.00000 0.00000 0.03284
47 3PY 0.01453 0.00000 0.08723 -0.09544 0.00000
48 3PZ 0.06838 0.00000 0.02551 -0.06147 0.00000
21 22 23 24 25
(B2U)--V (B3G)--V (B1U)--V (AG)--V (B1G)--V
Eigenvalues -- 0.85957 0.93352 0.97580 1.00886 1.13113
1 1 C 1S 0.00000 0.00000 -0.02460 0.00159 0.00000
2 2S 0.00000 0.00000 -0.26694 -1.12417 0.00000
3 3S 0.00000 0.00000 -0.46390 2.27505 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.59402 -0.69020 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 -0.66150 -0.22716 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 1.36767 2.06582 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 2.03316 0.66185 0.00000
10 6D 0 0.00000 0.00000 -0.28309 -0.12635 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.23611 0.12656 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.10174 -0.06891 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.48157
15 2 C 1S 0.00000 0.00000 0.02460 0.00159 0.00000
16 2S 0.00000 0.00000 0.26694 -1.12417 0.00000
17 3S 0.00000 0.00000 0.46390 2.27505 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.59402 0.69020 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.66150 0.22716 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 1.36767 -2.06582 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 2.03316 -0.66185 0.00000
24 6D 0 0.00000 0.00000 0.28309 -0.12635 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.23611 0.12656 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.10174 -0.06891 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.48157
29 3 H 1S 0.01401 0.12955 0.05710 0.03383 0.00000
30 2S -1.08994 -1.25537 -0.91230 -0.82679 0.00000
31 3PX 0.00000 0.00000 0.00000 0.00000 0.19756
32 3PY 0.14102 0.12137 0.13411 0.14875 0.00000
33 3PZ 0.07033 0.13806 -0.00202 0.05419 0.00000
34 4 H 1S -0.01401 -0.12955 0.05710 0.03383 0.00000
35 2S 1.08994 1.25537 -0.91230 -0.82679 0.00000
36 3PX 0.00000 0.00000 0.00000 0.00000 -0.19756
37 3PY 0.14102 0.12137 -0.13411 -0.14875 0.00000
38 3PZ -0.07033 -0.13806 -0.00202 0.05419 0.00000
39 5 H 1S 0.01401 -0.12955 -0.05710 0.03383 0.00000
40 2S -1.08994 1.25537 0.91230 -0.82679 0.00000
41 3PX 0.00000 0.00000 0.00000 0.00000 0.19756
42 3PY 0.14102 -0.12137 -0.13411 0.14875 0.00000
43 3PZ -0.07033 0.13806 -0.00202 -0.05419 0.00000
44 6 H 1S -0.01401 0.12955 -0.05710 0.03383 0.00000
45 2S 1.08994 -1.25537 0.91230 -0.82679 0.00000
46 3PX 0.00000 0.00000 0.00000 0.00000 -0.19756
47 3PY 0.14102 -0.12137 0.13411 -0.14875 0.00000
48 3PZ 0.07033 -0.13806 -0.00202 -0.05419 0.00000
26 27 28 29 30
(B1U)--V (B3G)--V (B3U)--V (AU)--V (AG)--V
Eigenvalues -- 1.23721 1.23949 1.26450 1.29455 1.59693
1 1 C 1S -0.03901 0.00000 0.00000 0.00000 -0.03274
2 2S -1.35336 0.00000 0.00000 0.00000 -0.23509
3 3S 6.20337 0.00000 0.00000 0.00000 0.98090
4 4PX 0.00000 0.00000 0.20756 0.00000 0.00000
5 4PY 0.00000 -0.17179 0.00000 0.00000 0.00000
6 4PZ 0.08836 0.00000 0.00000 0.00000 -0.00477
7 5PX 0.00000 0.00000 -0.14191 0.00000 0.00000
8 5PY 0.00000 2.99299 0.00000 0.00000 0.00000
9 5PZ -2.23989 0.00000 0.00000 0.00000 0.61499
10 6D 0 0.25711 0.00000 0.00000 0.00000 -0.01177
11 6D+1 0.00000 0.00000 0.48140 0.00000 0.00000
12 6D-1 0.00000 -0.25253 0.00000 0.00000 0.00000
13 6D+2 0.08836 0.00000 0.00000 0.00000 -0.63197
14 6D-2 0.00000 0.00000 0.00000 0.39201 0.00000
15 2 C 1S 0.03901 0.00000 0.00000 0.00000 -0.03274
16 2S 1.35336 0.00000 0.00000 0.00000 -0.23509
17 3S -6.20337 0.00000 0.00000 0.00000 0.98090
18 4PX 0.00000 0.00000 0.20756 0.00000 0.00000
19 4PY 0.00000 0.17179 0.00000 0.00000 0.00000
20 4PZ 0.08836 0.00000 0.00000 0.00000 0.00477
21 5PX 0.00000 0.00000 -0.14191 0.00000 0.00000
22 5PY 0.00000 -2.99299 0.00000 0.00000 0.00000
23 5PZ -2.23989 0.00000 0.00000 0.00000 -0.61499
24 6D 0 -0.25711 0.00000 0.00000 0.00000 -0.01177
25 6D+1 0.00000 0.00000 -0.48140 0.00000 0.00000
26 6D-1 0.00000 -0.25253 0.00000 0.00000 0.00000
27 6D+2 -0.08836 0.00000 0.00000 0.00000 -0.63197
28 6D-2 0.00000 0.00000 0.00000 -0.39201 0.00000
29 3 H 1S -0.24787 -0.65362 0.00000 0.00000 -0.53155
30 2S -0.24094 -0.90400 0.00000 0.00000 -0.16445
31 3PX 0.00000 0.00000 0.19597 0.31103 0.00000
32 3PY 0.08934 0.03093 0.00000 0.00000 -0.00282
33 3PZ 0.08586 -0.14176 0.00000 0.00000 -0.17009
34 4 H 1S -0.24787 0.65362 0.00000 0.00000 -0.53155
35 2S -0.24094 0.90400 0.00000 0.00000 -0.16445
36 3PX 0.00000 0.00000 0.19597 -0.31103 0.00000
37 3PY -0.08934 0.03093 0.00000 0.00000 0.00282
38 3PZ 0.08586 0.14176 0.00000 0.00000 -0.17009
39 5 H 1S 0.24787 0.65362 0.00000 0.00000 -0.53155
40 2S 0.24094 0.90400 0.00000 0.00000 -0.16445
41 3PX 0.00000 0.00000 0.19597 -0.31103 0.00000
42 3PY -0.08934 -0.03093 0.00000 0.00000 -0.00282
43 3PZ 0.08586 -0.14176 0.00000 0.00000 0.17009
44 6 H 1S 0.24787 -0.65362 0.00000 0.00000 -0.53155
45 2S 0.24094 -0.90400 0.00000 0.00000 -0.16445
46 3PX 0.00000 0.00000 0.19597 0.31103 0.00000
47 3PY 0.08934 -0.03093 0.00000 0.00000 0.00282
48 3PZ 0.08586 0.14176 0.00000 0.00000 0.17009
31 32 33 34 35
(B3G)--V (B2U)--V (B2G)--V (AG)--V (B1U)--V
Eigenvalues -- 1.74299 1.75686 1.81538 1.85126 1.86359
1 1 C 1S 0.00000 0.00000 0.00000 0.04525 0.00885
2 2S 0.00000 0.00000 0.00000 0.70719 -0.48564
3 3S 0.00000 0.00000 0.00000 -0.27200 -0.75520
4 4PX 0.00000 0.00000 0.23860 0.00000 0.00000
5 4PY -0.07486 -0.02809 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.23485 0.34287
7 5PX 0.00000 0.00000 0.63919 0.00000 0.00000
8 5PY 2.12244 0.59387 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.69528 1.23748
10 6D 0 0.00000 0.00000 0.00000 -0.50608 -0.09215
11 6D+1 0.00000 0.00000 -0.39208 0.00000 0.00000
12 6D-1 0.04642 0.34002 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.22807 -0.32834
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.04525 -0.00885
16 2S 0.00000 0.00000 0.00000 0.70719 0.48564
17 3S 0.00000 0.00000 0.00000 -0.27200 0.75520
18 4PX 0.00000 0.00000 -0.23860 0.00000 0.00000
19 4PY 0.07486 -0.02809 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.23485 0.34287
21 5PX 0.00000 0.00000 -0.63919 0.00000 0.00000
22 5PY -2.12244 0.59387 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 -0.69528 1.23748
24 6D 0 0.00000 0.00000 0.00000 -0.50608 0.09215
25 6D+1 0.00000 0.00000 -0.39208 0.00000 0.00000
26 6D-1 0.04642 -0.34002 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.22807 0.32834
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.53226 -0.40132 0.00000 -0.01485 -0.27384
30 2S -0.64439 -0.13928 0.00000 -0.00457 -0.20916
31 3PX 0.00000 0.00000 -0.48604 0.00000 0.00000
32 3PY -0.35764 -0.35616 0.00000 0.17654 0.07113
33 3PZ 0.33844 0.21296 0.00000 -0.28602 -0.43698
34 4 H 1S 0.53226 0.40132 0.00000 -0.01485 -0.27384
35 2S 0.64439 0.13928 0.00000 -0.00457 -0.20916
36 3PX 0.00000 0.00000 -0.48604 0.00000 0.00000
37 3PY -0.35764 -0.35616 0.00000 -0.17654 -0.07113
38 3PZ -0.33844 -0.21296 0.00000 -0.28602 -0.43698
39 5 H 1S 0.53226 -0.40132 0.00000 -0.01485 0.27384
40 2S 0.64439 -0.13928 0.00000 -0.00457 0.20916
41 3PX 0.00000 0.00000 0.48604 0.00000 0.00000
42 3PY 0.35764 -0.35616 0.00000 0.17654 -0.07113
43 3PZ 0.33844 -0.21296 0.00000 0.28602 -0.43698
44 6 H 1S -0.53226 0.40132 0.00000 -0.01485 0.27384
45 2S -0.64439 0.13928 0.00000 -0.00457 0.20916
46 3PX 0.00000 0.00000 0.48604 0.00000 0.00000
47 3PY 0.35764 -0.35616 0.00000 -0.17654 0.07113
48 3PZ -0.33844 0.21296 0.00000 0.28602 -0.43698
36 37 38 39 40
(B2U)--V (B1G)--V (B3U)--V (B2G)--V (B1U)--V
Eigenvalues -- 1.90777 1.96530 1.98325 2.23349 2.25673
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06494
2 2S 0.00000 0.00000 0.00000 0.00000 -0.19235
3 3S 0.00000 0.00000 0.00000 0.00000 4.24693
4 4PX 0.00000 0.00000 -0.26315 -0.17385 0.00000
5 4PY 0.07768 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.89350
7 5PX 0.00000 0.00000 -0.17411 -0.09852 0.00000
8 5PY -0.19408 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.27581
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.77037
11 6D+1 0.00000 0.00000 -0.42674 1.09747 0.00000
12 6D-1 0.45569 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.48926
14 6D-2 0.00000 0.58915 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.06494
16 2S 0.00000 0.00000 0.00000 0.00000 0.19235
17 3S 0.00000 0.00000 0.00000 0.00000 -4.24693
18 4PX 0.00000 0.00000 -0.26315 0.17385 0.00000
19 4PY 0.07768 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.89350
21 5PX 0.00000 0.00000 -0.17411 0.09852 0.00000
22 5PY -0.19408 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.27581
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.77037
25 6D+1 0.00000 0.00000 0.42674 1.09747 0.00000
26 6D-1 -0.45569 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.48926
28 6D-2 0.00000 0.58915 0.00000 0.00000 0.00000
29 3 H 1S -0.22016 0.00000 0.00000 0.00000 -0.25828
30 2S 0.27740 0.00000 0.00000 0.00000 0.30957
31 3PX 0.00000 -0.55308 0.55314 -0.36565 0.00000
32 3PY 0.07274 0.00000 0.00000 0.00000 -0.27665
33 3PZ -0.44904 0.00000 0.00000 0.00000 0.06854
34 4 H 1S 0.22016 0.00000 0.00000 0.00000 -0.25828
35 2S -0.27740 0.00000 0.00000 0.00000 0.30957
36 3PX 0.00000 0.55308 0.55314 -0.36565 0.00000
37 3PY 0.07274 0.00000 0.00000 0.00000 0.27665
38 3PZ 0.44904 0.00000 0.00000 0.00000 0.06854
39 5 H 1S -0.22016 0.00000 0.00000 0.00000 0.25828
40 2S 0.27740 0.00000 0.00000 0.00000 -0.30957
41 3PX 0.00000 -0.55308 0.55314 0.36565 0.00000
42 3PY 0.07274 0.00000 0.00000 0.00000 0.27665
43 3PZ 0.44904 0.00000 0.00000 0.00000 0.06854
44 6 H 1S 0.22016 0.00000 0.00000 0.00000 0.25828
45 2S -0.27740 0.00000 0.00000 0.00000 -0.30957
46 3PX 0.00000 0.55308 0.55314 0.36565 0.00000
47 3PY 0.07274 0.00000 0.00000 0.00000 -0.27665
48 3PZ -0.44904 0.00000 0.00000 0.00000 0.06854
41 42 43 44 45
(AU)--V (B3G)--V (AG)--V (B1U)--V (AG)--V
Eigenvalues -- 2.36486 2.43919 2.51320 2.64950 2.69888
1 1 C 1S 0.00000 0.00000 -0.05298 -0.00661 -0.00922
2 2S 0.00000 0.00000 -0.37737 1.07095 0.87774
3 3S 0.00000 0.00000 0.68419 0.48122 0.78020
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.80173 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.35653 -0.31505 0.57476
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.57532 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.18581 0.37712 0.25616
10 6D 0 0.00000 0.00000 0.77767 0.95543 -0.20463
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.28340 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.21912 -0.04136 -0.57841
14 6D-2 0.87978 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.05298 0.00661 -0.00922
16 2S 0.00000 0.00000 -0.37737 -1.07095 0.87774
17 3S 0.00000 0.00000 0.68419 -0.48122 0.78020
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.80173 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.35653 -0.31505 -0.57476
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.57532 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 -0.18581 0.37712 -0.25616
24 6D 0 0.00000 0.00000 0.77767 -0.95543 -0.20463
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.28340 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.21912 0.04136 -0.57841
28 6D-2 -0.87978 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 -0.21846 -0.02571 -0.29879 -0.72007
30 2S 0.00000 -0.47423 -0.23141 -0.30411 -0.25973
31 3PX -0.53824 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.39380 0.40895 0.63477 0.63483
33 3PZ 0.00000 0.49248 -0.42298 -0.13146 0.52905
34 4 H 1S 0.00000 0.21846 -0.02571 -0.29879 -0.72007
35 2S 0.00000 0.47423 -0.23141 -0.30411 -0.25973
36 3PX 0.53824 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.39380 -0.40895 -0.63477 -0.63483
38 3PZ 0.00000 -0.49248 -0.42298 -0.13146 0.52905
39 5 H 1S 0.00000 0.21846 -0.02571 0.29879 -0.72007
40 2S 0.00000 0.47423 -0.23141 0.30411 -0.25973
41 3PX 0.53824 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 -0.39380 0.40895 -0.63477 0.63483
43 3PZ 0.00000 0.49248 0.42298 -0.13146 -0.52905
44 6 H 1S 0.00000 -0.21846 -0.02571 0.29879 -0.72007
45 2S 0.00000 -0.47423 -0.23141 0.30411 -0.25973
46 3PX -0.53824 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 -0.39380 -0.40895 0.63477 -0.63483
48 3PZ 0.00000 -0.49248 0.42298 -0.13146 -0.52905
46 47 48
(B2U)--V (B1U)--V (B3G)--V
Eigenvalues -- 2.81829 3.11545 3.40289
1 1 C 1S 0.00000 -0.07978 0.00000
2 2S 0.00000 0.03030 0.00000
3 3S 0.00000 3.04383 0.00000
4 4PX 0.00000 0.00000 0.00000
5 4PY 1.08095 0.00000 0.55731
6 4PZ 0.00000 0.78458 0.00000
7 5PX 0.00000 0.00000 0.00000
8 5PY 0.64285 0.00000 0.67193
9 5PZ 0.00000 -0.62660 0.00000
10 6D 0 0.00000 -0.53850 0.00000
11 6D+1 0.00000 0.00000 0.00000
12 6D-1 0.80408 0.00000 1.98950
13 6D+2 0.00000 -1.13123 0.00000
14 6D-2 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.07978 0.00000
16 2S 0.00000 -0.03030 0.00000
17 3S 0.00000 -3.04383 0.00000
18 4PX 0.00000 0.00000 0.00000
19 4PY 1.08095 0.00000 -0.55731
20 4PZ 0.00000 0.78458 0.00000
21 5PX 0.00000 0.00000 0.00000
22 5PY 0.64285 0.00000 -0.67193
23 5PZ 0.00000 -0.62660 0.00000
24 6D 0 0.00000 0.53850 0.00000
25 6D+1 0.00000 0.00000 0.00000
26 6D-1 -0.80408 0.00000 1.98950
27 6D+2 0.00000 1.13123 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S -0.86857 -0.99518 -1.19370
30 2S -0.43803 -0.25409 -0.20348
31 3PX 0.00000 0.00000 0.00000
32 3PY 0.68813 0.40619 0.77338
33 3PZ 0.43481 0.70020 0.11228
34 4 H 1S 0.86857 -0.99518 1.19370
35 2S 0.43803 -0.25409 0.20348
36 3PX 0.00000 0.00000 0.00000
37 3PY 0.68813 -0.40619 0.77338
38 3PZ -0.43481 0.70020 -0.11228
39 5 H 1S -0.86857 0.99518 1.19370
40 2S -0.43803 0.25409 0.20348
41 3PX 0.00000 0.00000 0.00000
42 3PY 0.68813 -0.40619 -0.77338
43 3PZ -0.43481 0.70020 0.11228
44 6 H 1S 0.86857 0.99518 -1.19370
45 2S 0.43803 0.25409 -0.20348
46 3PX 0.00000 0.00000 0.00000
47 3PY 0.68813 0.40619 -0.77338
48 3PZ 0.43481 0.70020 -0.11228
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03145
2 2S -0.05497 0.14413
3 3S -0.05491 0.09335 0.06174
4 4PX 0.00000 0.00000 0.00000 0.14640
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18467
6 4PZ 0.00367 -0.00850 0.00730 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11172 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07175
9 5PZ -0.00290 0.00595 0.00850 0.00000 0.00000
10 6D 0 -0.00150 0.00391 0.00194 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01241 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01236
13 6D+2 -0.00040 -0.00043 -0.00067 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00973 -0.01922 -0.00960 0.00000 0.00000
16 2S -0.01922 0.03400 0.02014 0.00000 0.00000
17 3S -0.00960 0.02014 0.01261 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.14640 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.01001
20 4PZ -0.04090 0.08440 0.04342 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.11172 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00080
23 5PZ -0.01279 0.02894 0.01479 0.00000 0.00000
24 6D 0 -0.00436 0.00853 0.00504 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01241 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01211
27 6D+2 -0.00080 0.00246 0.00124 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.03866 0.07471 0.05436 0.00000 0.14048
30 2S -0.00342 0.00883 0.00777 0.00000 0.05788
31 3PX 0.00000 0.00000 0.00000 0.00504 0.00000
32 3PY 0.00503 -0.00882 -0.00622 0.00000 -0.00540
33 3PZ 0.00302 -0.00552 -0.00354 0.00000 -0.00686
34 4 H 1S -0.03866 0.07471 0.05436 0.00000 -0.14048
35 2S -0.00342 0.00883 0.00777 0.00000 -0.05788
36 3PX 0.00000 0.00000 0.00000 0.00504 0.00000
37 3PY -0.00503 0.00882 0.00622 0.00000 -0.00540
38 3PZ 0.00302 -0.00552 -0.00354 0.00000 0.00686
39 5 H 1S 0.00750 -0.01785 -0.00752 0.00000 -0.00946
40 2S 0.00382 -0.00788 -0.00338 0.00000 -0.01933
41 3PX 0.00000 0.00000 0.00000 0.00504 0.00000
42 3PY -0.00042 0.00090 0.00029 0.00000 -0.00145
43 3PZ -0.00050 0.00121 0.00066 0.00000 -0.00008
44 6 H 1S 0.00750 -0.01785 -0.00752 0.00000 0.00946
45 2S 0.00382 -0.00788 -0.00338 0.00000 0.01933
46 3PX 0.00000 0.00000 0.00000 0.00504 0.00000
47 3PY 0.00042 -0.00090 -0.00029 0.00000 -0.00145
48 3PZ -0.00050 0.00121 0.00066 0.00000 0.00008
6 7 8 9 10
6 4PZ 0.20395
7 5PX 0.00000 0.08526
8 5PY 0.00000 0.00000 0.02793
9 5PZ 0.07346 0.00000 0.00000 0.02703
10 6D 0 -0.01125 0.00000 0.00000 -0.00385 0.00080
11 6D+1 0.00000 -0.00947 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00502 0.00000 0.00000
13 6D+2 -0.00633 0.00000 0.00000 -0.00232 0.00033
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.04090 0.00000 0.00000 0.01279 -0.00436
16 2S -0.08440 0.00000 0.00000 -0.02894 0.00853
17 3S -0.04342 0.00000 0.00000 -0.01479 0.00504
18 4PX 0.00000 0.11172 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00080 0.00000 0.00000
20 4PZ -0.15149 0.00000 0.00000 -0.04936 0.00805
21 5PX 0.00000 0.08526 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00089 0.00000 0.00000
23 5PZ -0.04936 0.00000 0.00000 -0.01595 0.00238
24 6D 0 -0.00805 0.00000 0.00000 -0.00238 0.00060
25 6D+1 0.00000 0.00947 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00492 0.00000 0.00000
27 6D+2 -0.00435 0.00000 0.00000 -0.00141 0.00021
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.08657 0.00000 0.05486 0.03609 -0.00286
30 2S 0.03068 0.00000 0.02287 0.01167 -0.00137
31 3PX 0.00000 0.00385 0.00000 0.00000 0.00000
32 3PY -0.00704 0.00000 -0.00208 -0.00311 0.00017
33 3PZ 0.00090 0.00000 -0.00267 -0.00002 -0.00017
34 4 H 1S 0.08657 0.00000 -0.05486 0.03609 -0.00286
35 2S 0.03068 0.00000 -0.02287 0.01167 -0.00137
36 3PX 0.00000 0.00385 0.00000 0.00000 0.00000
37 3PY 0.00704 0.00000 -0.00208 0.00311 -0.00017
38 3PZ 0.00090 0.00000 0.00267 -0.00002 -0.00017
39 5 H 1S 0.02257 0.00000 -0.00604 0.00669 0.00105
40 2S 0.01915 0.00000 -0.00850 0.00637 -0.00067
41 3PX 0.00000 0.00385 0.00000 0.00000 0.00000
42 3PY -0.00032 0.00000 -0.00047 -0.00002 -0.00024
43 3PZ -0.00388 0.00000 -0.00015 -0.00135 0.00035
44 6 H 1S 0.02257 0.00000 0.00604 0.00669 0.00105
45 2S 0.01915 0.00000 0.00850 0.00637 -0.00067
46 3PX 0.00000 0.00385 0.00000 0.00000 0.00000
47 3PY 0.00032 0.00000 -0.00047 0.00002 0.00024
48 3PZ -0.00388 0.00000 0.00015 -0.00135 0.00035
11 12 13 14 15
11 6D+1 0.00105
12 6D-1 0.00000 0.00171
13 6D+2 0.00000 0.00000 0.00020
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.00080 0.00000 1.03145
16 2S 0.00000 0.00000 0.00246 0.00000 -0.05497
17 3S 0.00000 0.00000 0.00124 0.00000 -0.05491
18 4PX -0.01241 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.01211 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00435 0.00000 -0.00367
21 5PX -0.00947 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00492 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00141 0.00000 0.00290
24 6D 0 0.00000 0.00000 0.00021 0.00000 -0.00150
25 6D+1 -0.00105 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00171 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00012 0.00000 -0.00040
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.01059 -0.00306 0.00000 0.00750
30 2S 0.00000 0.00543 -0.00100 0.00000 0.00382
31 3PX -0.00043 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 -0.00028 0.00026 0.00000 -0.00042
33 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00050
34 4 H 1S 0.00000 -0.01059 -0.00306 0.00000 0.00750
35 2S 0.00000 -0.00543 -0.00100 0.00000 0.00382
36 3PX -0.00043 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 -0.00028 -0.00026 0.00000 0.00042
38 3PZ 0.00000 0.00049 0.00000 0.00000 0.00050
39 5 H 1S 0.00000 -0.01042 -0.00064 0.00000 -0.03866
40 2S 0.00000 -0.00538 -0.00056 0.00000 -0.00342
41 3PX -0.00043 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00027 0.00001 0.00000 0.00503
43 3PZ 0.00000 -0.00048 0.00011 0.00000 -0.00302
44 6 H 1S 0.00000 0.01042 -0.00064 0.00000 -0.03866
45 2S 0.00000 0.00538 -0.00056 0.00000 -0.00342
46 3PX -0.00043 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00027 -0.00001 0.00000 -0.00503
48 3PZ 0.00000 0.00048 0.00011 0.00000 -0.00302
16 17 18 19 20
16 2S 0.14413
17 3S 0.09335 0.06174
18 4PX 0.00000 0.00000 0.14640
19 4PY 0.00000 0.00000 0.00000 0.18467
20 4PZ 0.00850 -0.00730 0.00000 0.00000 0.20395
21 5PX 0.00000 0.00000 0.11172 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.07175 0.00000
23 5PZ -0.00595 -0.00850 0.00000 0.00000 0.07346
24 6D 0 0.00391 0.00194 0.00000 0.00000 0.01125
25 6D+1 0.00000 0.00000 0.01241 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01236 0.00000
27 6D+2 -0.00043 -0.00067 0.00000 0.00000 0.00633
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.01785 -0.00752 0.00000 -0.00946 -0.02257
30 2S -0.00788 -0.00338 0.00000 -0.01933 -0.01915
31 3PX 0.00000 0.00000 0.00504 0.00000 0.00000
32 3PY 0.00090 0.00029 0.00000 -0.00145 0.00032
33 3PZ -0.00121 -0.00066 0.00000 0.00008 -0.00388
34 4 H 1S -0.01785 -0.00752 0.00000 0.00946 -0.02257
35 2S -0.00788 -0.00338 0.00000 0.01933 -0.01915
36 3PX 0.00000 0.00000 0.00504 0.00000 0.00000
37 3PY -0.00090 -0.00029 0.00000 -0.00145 -0.00032
38 3PZ -0.00121 -0.00066 0.00000 -0.00008 -0.00388
39 5 H 1S 0.07471 0.05436 0.00000 0.14048 -0.08657
40 2S 0.00883 0.00777 0.00000 0.05788 -0.03068
41 3PX 0.00000 0.00000 0.00504 0.00000 0.00000
42 3PY -0.00882 -0.00622 0.00000 -0.00540 0.00704
43 3PZ 0.00552 0.00354 0.00000 0.00686 0.00090
44 6 H 1S 0.07471 0.05436 0.00000 -0.14048 -0.08657
45 2S 0.00883 0.00777 0.00000 -0.05788 -0.03068
46 3PX 0.00000 0.00000 0.00504 0.00000 0.00000
47 3PY 0.00882 0.00622 0.00000 -0.00540 -0.00704
48 3PZ 0.00552 0.00354 0.00000 -0.00686 0.00090
21 22 23 24 25
21 5PX 0.08526
22 5PY 0.00000 0.02793
23 5PZ 0.00000 0.00000 0.02703
24 6D 0 0.00000 0.00000 0.00385 0.00080
25 6D+1 0.00947 0.00000 0.00000 0.00000 0.00105
26 6D-1 0.00000 -0.00502 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00232 0.00033 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 -0.00604 -0.00669 0.00105 0.00000
30 2S 0.00000 -0.00850 -0.00637 -0.00067 0.00000
31 3PX 0.00385 0.00000 0.00000 0.00000 0.00043
32 3PY 0.00000 -0.00047 0.00002 -0.00024 0.00000
33 3PZ 0.00000 0.00015 -0.00135 -0.00035 0.00000
34 4 H 1S 0.00000 0.00604 -0.00669 0.00105 0.00000
35 2S 0.00000 0.00850 -0.00637 -0.00067 0.00000
36 3PX 0.00385 0.00000 0.00000 0.00000 0.00043
37 3PY 0.00000 -0.00047 -0.00002 0.00024 0.00000
38 3PZ 0.00000 -0.00015 -0.00135 -0.00035 0.00000
39 5 H 1S 0.00000 0.05486 -0.03609 -0.00286 0.00000
40 2S 0.00000 0.02287 -0.01167 -0.00137 0.00000
41 3PX 0.00385 0.00000 0.00000 0.00000 0.00043
42 3PY 0.00000 -0.00208 0.00311 0.00017 0.00000
43 3PZ 0.00000 0.00267 -0.00002 0.00017 0.00000
44 6 H 1S 0.00000 -0.05486 -0.03609 -0.00286 0.00000
45 2S 0.00000 -0.02287 -0.01167 -0.00137 0.00000
46 3PX 0.00385 0.00000 0.00000 0.00000 0.00043
47 3PY 0.00000 -0.00208 -0.00311 -0.00017 0.00000
48 3PZ 0.00000 -0.00267 -0.00002 0.00017 0.00000
26 27 28 29 30
26 6D-1 0.00171
27 6D+2 0.00000 0.00020
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.01042 -0.00064 0.00000 0.18798
30 2S 0.00538 -0.00056 0.00000 0.06468 0.02628
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY -0.00027 0.00001 0.00000 -0.01197 -0.00325
33 3PZ -0.00048 -0.00011 0.00000 -0.00787 -0.00245
34 4 H 1S -0.01042 -0.00064 0.00000 -0.02891 -0.02755
35 2S -0.00538 -0.00056 0.00000 -0.02755 -0.01549
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY -0.00027 -0.00001 0.00000 0.00397 0.00015
38 3PZ 0.00048 -0.00011 0.00000 0.00265 0.00196
39 5 H 1S -0.01059 -0.00306 0.00000 -0.01880 -0.01567
40 2S -0.00543 -0.00100 0.00000 -0.01567 -0.01039
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00028 0.00026 0.00000 -0.00037 -0.00003
43 3PZ -0.00049 0.00000 0.00000 -0.00173 -0.00128
44 6 H 1S 0.01059 -0.00306 0.00000 0.02174 0.02466
45 2S 0.00543 -0.00100 0.00000 0.02466 0.01611
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00028 -0.00026 0.00000 -0.00085 0.00042
48 3PZ 0.00049 0.00000 0.00000 -0.00033 0.00045
31 32 33 34 35
31 3PX 0.00017
32 3PY 0.00000 0.00099
33 3PZ 0.00000 0.00051 0.00047
34 4 H 1S 0.00000 -0.00397 0.00265 0.18798
35 2S 0.00000 -0.00015 0.00196 0.06468 0.02628
36 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 -0.00066 -0.00012 0.01197 0.00325
38 3PZ 0.00000 0.00012 -0.00004 -0.00787 -0.00245
39 5 H 1S 0.00000 -0.00037 0.00173 0.02174 0.02466
40 2S 0.00000 -0.00003 0.00128 0.02466 0.01611
41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00004 -0.00002 0.00085 -0.00042
43 3PZ 0.00000 0.00002 -0.00002 -0.00033 0.00045
44 6 H 1S 0.00000 0.00085 0.00033 -0.01880 -0.01567
45 2S 0.00000 -0.00042 -0.00045 -0.01567 -0.01039
46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00012 0.00011 0.00037 0.00003
48 3PZ 0.00000 0.00011 -0.00007 -0.00173 -0.00128
36 37 38 39 40
36 3PX 0.00017
37 3PY 0.00000 0.00099
38 3PZ 0.00000 -0.00051 0.00047
39 5 H 1S 0.00000 -0.00085 0.00033 0.18798
40 2S 0.00000 0.00042 -0.00045 0.06468 0.02628
41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00012 -0.00011 -0.01197 -0.00325
43 3PZ 0.00000 -0.00011 -0.00007 0.00787 0.00245
44 6 H 1S 0.00000 0.00037 0.00173 -0.02891 -0.02755
45 2S 0.00000 0.00003 0.00128 -0.02755 -0.01549
46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00004 0.00002 0.00397 0.00015
48 3PZ 0.00000 -0.00002 -0.00002 -0.00265 -0.00196
41 42 43 44 45
41 3PX 0.00017
42 3PY 0.00000 0.00099
43 3PZ 0.00000 -0.00051 0.00047
44 6 H 1S 0.00000 -0.00397 -0.00265 0.18798
45 2S 0.00000 -0.00015 -0.00196 0.06468 0.02628
46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 -0.00066 0.00012 0.01197 0.00325
48 3PZ 0.00000 -0.00012 -0.00004 0.00787 0.00245
46 47 48
46 3PX 0.00017
47 3PY 0.00000 0.00099
48 3PZ 0.00000 0.00051 0.00047
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03145
2 2S -0.05497 0.14413
3 3S -0.05491 0.09335 0.06174
4 4PX 0.00000 0.00000 0.00000 0.14640
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18467
6 4PZ 0.00367 -0.00850 0.00730 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11172 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07175
9 5PZ -0.00290 0.00595 0.00850 0.00000 0.00000
10 6D 0 -0.00150 0.00391 0.00194 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01241 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01236
13 6D+2 -0.00040 -0.00043 -0.00067 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00973 -0.01922 -0.00960 0.00000 0.00000
16 2S -0.01922 0.03400 0.02014 0.00000 0.00000
17 3S -0.00960 0.02014 0.01261 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.14640 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.01001
20 4PZ -0.04090 0.08440 0.04342 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.11172 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00080
23 5PZ -0.01279 0.02894 0.01479 0.00000 0.00000
24 6D 0 -0.00436 0.00853 0.00504 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01241 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01211
27 6D+2 -0.00080 0.00246 0.00124 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.03866 0.07471 0.05436 0.00000 0.14048
30 2S -0.00342 0.00883 0.00777 0.00000 0.05788
31 3PX 0.00000 0.00000 0.00000 0.00504 0.00000
32 3PY 0.00503 -0.00882 -0.00622 0.00000 -0.00540
33 3PZ 0.00302 -0.00552 -0.00354 0.00000 -0.00686
34 4 H 1S -0.03866 0.07471 0.05436 0.00000 -0.14048
35 2S -0.00342 0.00883 0.00777 0.00000 -0.05788
36 3PX 0.00000 0.00000 0.00000 0.00504 0.00000
37 3PY -0.00503 0.00882 0.00622 0.00000 -0.00540
38 3PZ 0.00302 -0.00552 -0.00354 0.00000 0.00686
39 5 H 1S 0.00750 -0.01785 -0.00752 0.00000 -0.00946
40 2S 0.00382 -0.00788 -0.00338 0.00000 -0.01933
41 3PX 0.00000 0.00000 0.00000 0.00504 0.00000
42 3PY -0.00042 0.00090 0.00029 0.00000 -0.00145
43 3PZ -0.00050 0.00121 0.00066 0.00000 -0.00008
44 6 H 1S 0.00750 -0.01785 -0.00752 0.00000 0.00946
45 2S 0.00382 -0.00788 -0.00338 0.00000 0.01933
46 3PX 0.00000 0.00000 0.00000 0.00504 0.00000
47 3PY 0.00042 -0.00090 -0.00029 0.00000 -0.00145
48 3PZ -0.00050 0.00121 0.00066 0.00000 0.00008
6 7 8 9 10
6 4PZ 0.20395
7 5PX 0.00000 0.08526
8 5PY 0.00000 0.00000 0.02793
9 5PZ 0.07346 0.00000 0.00000 0.02703
10 6D 0 -0.01125 0.00000 0.00000 -0.00385 0.00080
11 6D+1 0.00000 -0.00947 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00502 0.00000 0.00000
13 6D+2 -0.00633 0.00000 0.00000 -0.00232 0.00033
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.04090 0.00000 0.00000 0.01279 -0.00436
16 2S -0.08440 0.00000 0.00000 -0.02894 0.00853
17 3S -0.04342 0.00000 0.00000 -0.01479 0.00504
18 4PX 0.00000 0.11172 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00080 0.00000 0.00000
20 4PZ -0.15149 0.00000 0.00000 -0.04936 0.00805
21 5PX 0.00000 0.08526 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00089 0.00000 0.00000
23 5PZ -0.04936 0.00000 0.00000 -0.01595 0.00238
24 6D 0 -0.00805 0.00000 0.00000 -0.00238 0.00060
25 6D+1 0.00000 0.00947 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00492 0.00000 0.00000
27 6D+2 -0.00435 0.00000 0.00000 -0.00141 0.00021
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.08657 0.00000 0.05486 0.03609 -0.00286
30 2S 0.03068 0.00000 0.02287 0.01167 -0.00137
31 3PX 0.00000 0.00385 0.00000 0.00000 0.00000
32 3PY -0.00704 0.00000 -0.00208 -0.00311 0.00017
33 3PZ 0.00090 0.00000 -0.00267 -0.00002 -0.00017
34 4 H 1S 0.08657 0.00000 -0.05486 0.03609 -0.00286
35 2S 0.03068 0.00000 -0.02287 0.01167 -0.00137
36 3PX 0.00000 0.00385 0.00000 0.00000 0.00000
37 3PY 0.00704 0.00000 -0.00208 0.00311 -0.00017
38 3PZ 0.00090 0.00000 0.00267 -0.00002 -0.00017
39 5 H 1S 0.02257 0.00000 -0.00604 0.00669 0.00105
40 2S 0.01915 0.00000 -0.00850 0.00637 -0.00067
41 3PX 0.00000 0.00385 0.00000 0.00000 0.00000
42 3PY -0.00032 0.00000 -0.00047 -0.00002 -0.00024
43 3PZ -0.00388 0.00000 -0.00015 -0.00135 0.00035
44 6 H 1S 0.02257 0.00000 0.00604 0.00669 0.00105
45 2S 0.01915 0.00000 0.00850 0.00637 -0.00067
46 3PX 0.00000 0.00385 0.00000 0.00000 0.00000
47 3PY 0.00032 0.00000 -0.00047 0.00002 0.00024
48 3PZ -0.00388 0.00000 0.00015 -0.00135 0.00035
11 12 13 14 15
11 6D+1 0.00105
12 6D-1 0.00000 0.00171
13 6D+2 0.00000 0.00000 0.00020
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.00080 0.00000 1.03145
16 2S 0.00000 0.00000 0.00246 0.00000 -0.05497
17 3S 0.00000 0.00000 0.00124 0.00000 -0.05491
18 4PX -0.01241 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.01211 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00435 0.00000 -0.00367
21 5PX -0.00947 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00492 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00141 0.00000 0.00290
24 6D 0 0.00000 0.00000 0.00021 0.00000 -0.00150
25 6D+1 -0.00105 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00171 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00012 0.00000 -0.00040
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.01059 -0.00306 0.00000 0.00750
30 2S 0.00000 0.00543 -0.00100 0.00000 0.00382
31 3PX -0.00043 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 -0.00028 0.00026 0.00000 -0.00042
33 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00050
34 4 H 1S 0.00000 -0.01059 -0.00306 0.00000 0.00750
35 2S 0.00000 -0.00543 -0.00100 0.00000 0.00382
36 3PX -0.00043 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 -0.00028 -0.00026 0.00000 0.00042
38 3PZ 0.00000 0.00049 0.00000 0.00000 0.00050
39 5 H 1S 0.00000 -0.01042 -0.00064 0.00000 -0.03866
40 2S 0.00000 -0.00538 -0.00056 0.00000 -0.00342
41 3PX -0.00043 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00027 0.00001 0.00000 0.00503
43 3PZ 0.00000 -0.00048 0.00011 0.00000 -0.00302
44 6 H 1S 0.00000 0.01042 -0.00064 0.00000 -0.03866
45 2S 0.00000 0.00538 -0.00056 0.00000 -0.00342
46 3PX -0.00043 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00027 -0.00001 0.00000 -0.00503
48 3PZ 0.00000 0.00048 0.00011 0.00000 -0.00302
16 17 18 19 20
16 2S 0.14413
17 3S 0.09335 0.06174
18 4PX 0.00000 0.00000 0.14640
19 4PY 0.00000 0.00000 0.00000 0.18467
20 4PZ 0.00850 -0.00730 0.00000 0.00000 0.20395
21 5PX 0.00000 0.00000 0.11172 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.07175 0.00000
23 5PZ -0.00595 -0.00850 0.00000 0.00000 0.07346
24 6D 0 0.00391 0.00194 0.00000 0.00000 0.01125
25 6D+1 0.00000 0.00000 0.01241 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01236 0.00000
27 6D+2 -0.00043 -0.00067 0.00000 0.00000 0.00633
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.01785 -0.00752 0.00000 -0.00946 -0.02257
30 2S -0.00788 -0.00338 0.00000 -0.01933 -0.01915
31 3PX 0.00000 0.00000 0.00504 0.00000 0.00000
32 3PY 0.00090 0.00029 0.00000 -0.00145 0.00032
33 3PZ -0.00121 -0.00066 0.00000 0.00008 -0.00388
34 4 H 1S -0.01785 -0.00752 0.00000 0.00946 -0.02257
35 2S -0.00788 -0.00338 0.00000 0.01933 -0.01915
36 3PX 0.00000 0.00000 0.00504 0.00000 0.00000
37 3PY -0.00090 -0.00029 0.00000 -0.00145 -0.00032
38 3PZ -0.00121 -0.00066 0.00000 -0.00008 -0.00388
39 5 H 1S 0.07471 0.05436 0.00000 0.14048 -0.08657
40 2S 0.00883 0.00777 0.00000 0.05788 -0.03068
41 3PX 0.00000 0.00000 0.00504 0.00000 0.00000
42 3PY -0.00882 -0.00622 0.00000 -0.00540 0.00704
43 3PZ 0.00552 0.00354 0.00000 0.00686 0.00090
44 6 H 1S 0.07471 0.05436 0.00000 -0.14048 -0.08657
45 2S 0.00883 0.00777 0.00000 -0.05788 -0.03068
46 3PX 0.00000 0.00000 0.00504 0.00000 0.00000
47 3PY 0.00882 0.00622 0.00000 -0.00540 -0.00704
48 3PZ 0.00552 0.00354 0.00000 -0.00686 0.00090
21 22 23 24 25
21 5PX 0.08526
22 5PY 0.00000 0.02793
23 5PZ 0.00000 0.00000 0.02703
24 6D 0 0.00000 0.00000 0.00385 0.00080
25 6D+1 0.00947 0.00000 0.00000 0.00000 0.00105
26 6D-1 0.00000 -0.00502 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00232 0.00033 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 -0.00604 -0.00669 0.00105 0.00000
30 2S 0.00000 -0.00850 -0.00637 -0.00067 0.00000
31 3PX 0.00385 0.00000 0.00000 0.00000 0.00043
32 3PY 0.00000 -0.00047 0.00002 -0.00024 0.00000
33 3PZ 0.00000 0.00015 -0.00135 -0.00035 0.00000
34 4 H 1S 0.00000 0.00604 -0.00669 0.00105 0.00000
35 2S 0.00000 0.00850 -0.00637 -0.00067 0.00000
36 3PX 0.00385 0.00000 0.00000 0.00000 0.00043
37 3PY 0.00000 -0.00047 -0.00002 0.00024 0.00000
38 3PZ 0.00000 -0.00015 -0.00135 -0.00035 0.00000
39 5 H 1S 0.00000 0.05486 -0.03609 -0.00286 0.00000
40 2S 0.00000 0.02287 -0.01167 -0.00137 0.00000
41 3PX 0.00385 0.00000 0.00000 0.00000 0.00043
42 3PY 0.00000 -0.00208 0.00311 0.00017 0.00000
43 3PZ 0.00000 0.00267 -0.00002 0.00017 0.00000
44 6 H 1S 0.00000 -0.05486 -0.03609 -0.00286 0.00000
45 2S 0.00000 -0.02287 -0.01167 -0.00137 0.00000
46 3PX 0.00385 0.00000 0.00000 0.00000 0.00043
47 3PY 0.00000 -0.00208 -0.00311 -0.00017 0.00000
48 3PZ 0.00000 -0.00267 -0.00002 0.00017 0.00000
26 27 28 29 30
26 6D-1 0.00171
27 6D+2 0.00000 0.00020
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.01042 -0.00064 0.00000 0.18798
30 2S 0.00538 -0.00056 0.00000 0.06468 0.02628
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY -0.00027 0.00001 0.00000 -0.01197 -0.00325
33 3PZ -0.00048 -0.00011 0.00000 -0.00787 -0.00245
34 4 H 1S -0.01042 -0.00064 0.00000 -0.02891 -0.02755
35 2S -0.00538 -0.00056 0.00000 -0.02755 -0.01549
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY -0.00027 -0.00001 0.00000 0.00397 0.00015
38 3PZ 0.00048 -0.00011 0.00000 0.00265 0.00196
39 5 H 1S -0.01059 -0.00306 0.00000 -0.01880 -0.01567
40 2S -0.00543 -0.00100 0.00000 -0.01567 -0.01039
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00028 0.00026 0.00000 -0.00037 -0.00003
43 3PZ -0.00049 0.00000 0.00000 -0.00173 -0.00128
44 6 H 1S 0.01059 -0.00306 0.00000 0.02174 0.02466
45 2S 0.00543 -0.00100 0.00000 0.02466 0.01611
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00028 -0.00026 0.00000 -0.00085 0.00042
48 3PZ 0.00049 0.00000 0.00000 -0.00033 0.00045
31 32 33 34 35
31 3PX 0.00017
32 3PY 0.00000 0.00099
33 3PZ 0.00000 0.00051 0.00047
34 4 H 1S 0.00000 -0.00397 0.00265 0.18798
35 2S 0.00000 -0.00015 0.00196 0.06468 0.02628
36 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 -0.00066 -0.00012 0.01197 0.00325
38 3PZ 0.00000 0.00012 -0.00004 -0.00787 -0.00245
39 5 H 1S 0.00000 -0.00037 0.00173 0.02174 0.02466
40 2S 0.00000 -0.00003 0.00128 0.02466 0.01611
41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00004 -0.00002 0.00085 -0.00042
43 3PZ 0.00000 0.00002 -0.00002 -0.00033 0.00045
44 6 H 1S 0.00000 0.00085 0.00033 -0.01880 -0.01567
45 2S 0.00000 -0.00042 -0.00045 -0.01567 -0.01039
46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00012 0.00011 0.00037 0.00003
48 3PZ 0.00000 0.00011 -0.00007 -0.00173 -0.00128
36 37 38 39 40
36 3PX 0.00017
37 3PY 0.00000 0.00099
38 3PZ 0.00000 -0.00051 0.00047
39 5 H 1S 0.00000 -0.00085 0.00033 0.18798
40 2S 0.00000 0.00042 -0.00045 0.06468 0.02628
41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00012 -0.00011 -0.01197 -0.00325
43 3PZ 0.00000 -0.00011 -0.00007 0.00787 0.00245
44 6 H 1S 0.00000 0.00037 0.00173 -0.02891 -0.02755
45 2S 0.00000 0.00003 0.00128 -0.02755 -0.01549
46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00004 0.00002 0.00397 0.00015
48 3PZ 0.00000 -0.00002 -0.00002 -0.00265 -0.00196
41 42 43 44 45
41 3PX 0.00017
42 3PY 0.00000 0.00099
43 3PZ 0.00000 -0.00051 0.00047
44 6 H 1S 0.00000 -0.00397 -0.00265 0.18798
45 2S 0.00000 -0.00015 -0.00196 0.06468 0.02628
46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 -0.00066 0.00012 0.01197 0.00325
48 3PZ 0.00000 -0.00012 -0.00004 0.00787 0.00245
46 47 48
46 3PX 0.00017
47 3PY 0.00000 0.00099
48 3PZ 0.00000 0.00051 0.00047
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06289
2 2S -0.02267 0.28825
3 3S -0.01973 0.14944 0.12349
4 4PX 0.00000 0.00000 0.00000 0.29280
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36933
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11860 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07616
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.00088 -0.00131 0.00000 0.00000
16 2S -0.00088 0.01491 0.01513 0.00000 0.00000
17 3S -0.00131 0.01513 0.01527 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.03636 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00249
20 4PZ -0.00388 0.04984 0.02168 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.05536 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00039
23 5PZ -0.00333 0.03275 0.01815 0.00000 0.00000
24 6D 0 -0.00102 0.00596 0.00143 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00719 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00702
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00411 0.05103 0.05012 0.00000 0.09449
30 2S -0.00062 0.00838 0.01146 0.00000 0.02054
31 3PX 0.00000 0.00000 0.00000 0.00226 0.00000
32 3PY -0.00086 0.00607 0.00258 0.00000 0.00253
33 3PZ -0.00032 0.00237 0.00092 0.00000 0.00392
34 4 H 1S -0.00411 0.05103 0.05012 0.00000 0.09449
35 2S -0.00062 0.00838 0.01146 0.00000 0.02054
36 3PX 0.00000 0.00000 0.00000 0.00226 0.00000
37 3PY -0.00086 0.00607 0.00258 0.00000 0.00253
38 3PZ -0.00032 0.00237 0.00092 0.00000 0.00392
39 5 H 1S 0.00001 -0.00070 -0.00169 0.00000 -0.00028
40 2S 0.00017 -0.00237 -0.00221 0.00000 -0.00209
41 3PX 0.00000 0.00000 0.00000 0.00005 0.00000
42 3PY 0.00000 -0.00002 -0.00003 0.00000 0.00001
43 3PZ 0.00000 0.00005 0.00012 0.00000 0.00000
44 6 H 1S 0.00001 -0.00070 -0.00169 0.00000 -0.00028
45 2S 0.00017 -0.00237 -0.00221 0.00000 -0.00209
46 3PX 0.00000 0.00000 0.00000 0.00005 0.00000
47 3PY 0.00000 -0.00002 -0.00003 0.00000 0.00001
48 3PZ 0.00000 0.00005 0.00012 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.40791
7 5PX 0.00000 0.17052
8 5PY 0.00000 0.00000 0.05585
9 5PZ 0.07798 0.00000 0.00000 0.05406
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00160
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00388 0.00000 0.00000 -0.00333 -0.00102
16 2S 0.04984 0.00000 0.00000 0.03275 0.00596
17 3S 0.02168 0.00000 0.00000 0.01815 0.00143
18 4PX 0.00000 0.05536 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00039 0.00000 0.00000
20 4PZ 0.10408 0.00000 0.00000 0.01276 0.00461
21 5PX 0.00000 0.10582 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00111 0.00000 0.00000
23 5PZ 0.01276 0.00000 0.00000 -0.00091 -0.00032
24 6D 0 0.00461 0.00000 0.00000 -0.00032 0.00008
25 6D+1 0.00000 0.00443 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00231 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.03631 0.00000 0.05250 0.02154 0.00019
30 2S 0.00679 0.00000 0.02061 0.00656 0.00002
31 3PX 0.00000 0.00225 0.00000 0.00000 0.00000
32 3PY 0.00403 0.00000 -0.00029 0.00086 -0.00006
33 3PZ 0.00008 0.00000 0.00074 -0.00001 -0.00010
34 4 H 1S 0.03631 0.00000 0.05250 0.02154 0.00019
35 2S 0.00679 0.00000 0.02061 0.00656 0.00002
36 3PX 0.00000 0.00225 0.00000 0.00000 0.00000
37 3PY 0.00403 0.00000 -0.00029 0.00086 -0.00006
38 3PZ 0.00008 0.00000 0.00074 -0.00001 -0.00010
39 5 H 1S -0.00140 0.00000 -0.00148 -0.00338 0.00010
40 2S -0.00428 0.00000 -0.00346 -0.00536 -0.00009
41 3PX 0.00000 0.00052 0.00000 0.00000 0.00000
42 3PY -0.00001 0.00000 -0.00002 0.00000 0.00002
43 3PZ 0.00029 0.00000 -0.00003 0.00041 0.00004
44 6 H 1S -0.00140 0.00000 -0.00148 -0.00338 0.00010
45 2S -0.00428 0.00000 -0.00346 -0.00536 -0.00009
46 3PX 0.00000 0.00052 0.00000 0.00000 0.00000
47 3PY -0.00001 0.00000 -0.00002 0.00000 0.00002
48 3PZ 0.00029 0.00000 -0.00003 0.00041 0.00004
11 12 13 14 15
11 6D+1 0.00210
12 6D-1 0.00000 0.00343
13 6D+2 0.00000 0.00000 0.00040
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06289
16 2S 0.00000 0.00000 0.00000 0.00000 -0.02267
17 3S 0.00000 0.00000 0.00000 0.00000 -0.01973
18 4PX 0.00719 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00702 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00443 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00231 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00092 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00150 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00004 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.00667 0.00155 0.00000 0.00001
30 2S 0.00000 0.00066 0.00010 0.00000 0.00017
31 3PX -0.00020 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00012 -0.00001 0.00000 0.00000
33 3PZ 0.00000 -0.00010 0.00000 0.00000 0.00000
34 4 H 1S 0.00000 0.00667 0.00155 0.00000 0.00001
35 2S 0.00000 0.00066 0.00010 0.00000 0.00017
36 3PX -0.00020 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00012 -0.00001 0.00000 0.00000
38 3PZ 0.00000 -0.00010 0.00000 0.00000 0.00000
39 5 H 1S 0.00000 0.00095 0.00001 0.00000 -0.00411
40 2S 0.00000 0.00067 0.00002 0.00000 -0.00062
41 3PX 0.00002 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00001 0.00000 0.00000 -0.00086
43 3PZ 0.00000 0.00007 0.00000 0.00000 -0.00032
44 6 H 1S 0.00000 0.00095 0.00001 0.00000 -0.00411
45 2S 0.00000 0.00067 0.00002 0.00000 -0.00062
46 3PX 0.00002 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00001 0.00000 0.00000 -0.00086
48 3PZ 0.00000 0.00007 0.00000 0.00000 -0.00032
16 17 18 19 20
16 2S 0.28825
17 3S 0.14944 0.12349
18 4PX 0.00000 0.00000 0.29280
19 4PY 0.00000 0.00000 0.00000 0.36933
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40791
21 5PX 0.00000 0.00000 0.11860 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.07616 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07798
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00070 -0.00169 0.00000 -0.00028 -0.00140
30 2S -0.00237 -0.00221 0.00000 -0.00209 -0.00428
31 3PX 0.00000 0.00000 0.00005 0.00000 0.00000
32 3PY -0.00002 -0.00003 0.00000 0.00001 -0.00001
33 3PZ 0.00005 0.00012 0.00000 0.00000 0.00029
34 4 H 1S -0.00070 -0.00169 0.00000 -0.00028 -0.00140
35 2S -0.00237 -0.00221 0.00000 -0.00209 -0.00428
36 3PX 0.00000 0.00000 0.00005 0.00000 0.00000
37 3PY -0.00002 -0.00003 0.00000 0.00001 -0.00001
38 3PZ 0.00005 0.00012 0.00000 0.00000 0.00029
39 5 H 1S 0.05103 0.05012 0.00000 0.09449 0.03631
40 2S 0.00838 0.01146 0.00000 0.02054 0.00679
41 3PX 0.00000 0.00000 0.00226 0.00000 0.00000
42 3PY 0.00607 0.00258 0.00000 0.00253 0.00403
43 3PZ 0.00237 0.00092 0.00000 0.00392 0.00008
44 6 H 1S 0.05103 0.05012 0.00000 0.09449 0.03631
45 2S 0.00838 0.01146 0.00000 0.02054 0.00679
46 3PX 0.00000 0.00000 0.00226 0.00000 0.00000
47 3PY 0.00607 0.00258 0.00000 0.00253 0.00403
48 3PZ 0.00237 0.00092 0.00000 0.00392 0.00008
21 22 23 24 25
21 5PX 0.17052
22 5PY 0.00000 0.05585
23 5PZ 0.00000 0.00000 0.05406
24 6D 0 0.00000 0.00000 0.00000 0.00160
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00210
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 -0.00148 -0.00338 0.00010 0.00000
30 2S 0.00000 -0.00346 -0.00536 -0.00009 0.00000
31 3PX 0.00052 0.00000 0.00000 0.00000 0.00002
32 3PY 0.00000 -0.00002 0.00000 0.00002 0.00000
33 3PZ 0.00000 -0.00003 0.00041 0.00004 0.00000
34 4 H 1S 0.00000 -0.00148 -0.00338 0.00010 0.00000
35 2S 0.00000 -0.00346 -0.00536 -0.00009 0.00000
36 3PX 0.00052 0.00000 0.00000 0.00000 0.00002
37 3PY 0.00000 -0.00002 0.00000 0.00002 0.00000
38 3PZ 0.00000 -0.00003 0.00041 0.00004 0.00000
39 5 H 1S 0.00000 0.05250 0.02154 0.00019 0.00000
40 2S 0.00000 0.02061 0.00656 0.00002 0.00000
41 3PX 0.00225 0.00000 0.00000 0.00000 -0.00020
42 3PY 0.00000 -0.00029 0.00086 -0.00006 0.00000
43 3PZ 0.00000 0.00074 -0.00001 -0.00010 0.00000
44 6 H 1S 0.00000 0.05250 0.02154 0.00019 0.00000
45 2S 0.00000 0.02061 0.00656 0.00002 0.00000
46 3PX 0.00225 0.00000 0.00000 0.00000 -0.00020
47 3PY 0.00000 -0.00029 0.00086 -0.00006 0.00000
48 3PZ 0.00000 0.00074 -0.00001 -0.00010 0.00000
26 27 28 29 30
26 6D-1 0.00343
27 6D+2 0.00000 0.00040
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00095 0.00001 0.00000 0.37595
30 2S 0.00067 0.00002 0.00000 0.08859 0.05256
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.00095 0.00001 0.00000 -0.00278 -0.01154
35 2S 0.00067 0.00002 0.00000 -0.01154 -0.01478
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00001 0.00000 0.00000 0.00050 0.00004
38 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000
39 5 H 1S 0.00667 0.00155 0.00000 -0.00019 -0.00253
40 2S 0.00066 0.00010 0.00000 -0.00253 -0.00546
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00012 -0.00001 0.00000 0.00000 0.00000
43 3PZ -0.00010 0.00000 0.00000 -0.00002 -0.00017
44 6 H 1S 0.00667 0.00155 0.00000 0.00001 0.00123
45 2S 0.00066 0.00010 0.00000 0.00123 0.00404
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00012 -0.00001 0.00000 0.00000 0.00001
48 3PZ -0.00010 0.00000 0.00000 0.00000 0.00002
31 32 33 34 35
31 3PX 0.00035
32 3PY 0.00000 0.00198
33 3PZ 0.00000 0.00000 0.00094
34 4 H 1S 0.00000 0.00050 0.00000 0.37595
35 2S 0.00000 0.00004 0.00000 0.08859 0.05256
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00013 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 5 H 1S 0.00000 0.00000 -0.00002 0.00001 0.00123
40 2S 0.00000 0.00000 -0.00017 0.00123 0.00404
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00000 0.00000 0.00000 0.00001
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002
44 6 H 1S 0.00000 0.00000 0.00000 -0.00019 -0.00253
45 2S 0.00000 0.00001 0.00002 -0.00253 -0.00546
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00017
36 37 38 39 40
36 3PX 0.00035
37 3PY 0.00000 0.00198
38 3PZ 0.00000 0.00000 0.00094
39 5 H 1S 0.00000 0.00000 0.00000 0.37595
40 2S 0.00000 0.00001 0.00002 0.08859 0.05256
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 6 H 1S 0.00000 0.00000 -0.00002 -0.00278 -0.01154
45 2S 0.00000 0.00000 -0.00017 -0.01154 -0.01478
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00000 0.00000 0.00050 0.00004
48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 3PX 0.00035
42 3PY 0.00000 0.00198
43 3PZ 0.00000 0.00000 0.00094
44 6 H 1S 0.00000 0.00050 0.00000 0.37595
45 2S 0.00000 0.00004 0.00000 0.08859 0.05256
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PY 0.00000 0.00013 0.00000 0.00000 0.00000
48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48
46 3PX 0.00035
47 3PY 0.00000 0.00198
48 3PZ 0.00000 0.00000 0.00094
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99862 0.99931 0.99931 0.00000
2 2S 0.66237 0.33118 0.33118 0.00000
3 3S 0.44610 0.22305 0.22305 0.00000
4 4PX 0.51495 0.25747 0.25747 0.00000
5 4PY 0.69360 0.34680 0.34680 0.00000
6 4PZ 0.75860 0.37930 0.37930 0.00000
7 5PX 0.46028 0.23014 0.23014 0.00000
8 5PY 0.27075 0.13537 0.13537 0.00000
9 5PZ 0.23238 0.11619 0.11619 0.00000
10 6D 0 0.01257 0.00628 0.00628 0.00000
11 6D+1 0.01427 0.00714 0.00714 0.00000
12 6D-1 0.02937 0.01468 0.01468 0.00000
13 6D+2 0.00376 0.00188 0.00188 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 1.99862 0.99931 0.99931 0.00000
16 2S 0.66237 0.33118 0.33118 0.00000
17 3S 0.44610 0.22305 0.22305 0.00000
18 4PX 0.51495 0.25747 0.25747 0.00000
19 4PY 0.69360 0.34680 0.34680 0.00000
20 4PZ 0.75860 0.37930 0.37930 0.00000
21 5PX 0.46028 0.23014 0.23014 0.00000
22 5PY 0.27075 0.13537 0.13537 0.00000
23 5PZ 0.23238 0.11619 0.11619 0.00000
24 6D 0 0.01257 0.00628 0.00628 0.00000
25 6D+1 0.01427 0.00714 0.00714 0.00000
26 6D-1 0.02937 0.01468 0.01468 0.00000
27 6D+2 0.00376 0.00188 0.00188 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.75166 0.37583 0.37583 0.00000
30 2S 0.16750 0.08375 0.08375 0.00000
31 3PX 0.00525 0.00263 0.00263 0.00000
32 3PY 0.01759 0.00880 0.00880 0.00000
33 3PZ 0.00919 0.00460 0.00460 0.00000
34 4 H 1S 0.75166 0.37583 0.37583 0.00000
35 2S 0.16750 0.08375 0.08375 0.00000
36 3PX 0.00525 0.00263 0.00263 0.00000
37 3PY 0.01759 0.00880 0.00880 0.00000
38 3PZ 0.00919 0.00460 0.00460 0.00000
39 5 H 1S 0.75166 0.37583 0.37583 0.00000
40 2S 0.16750 0.08375 0.08375 0.00000
41 3PX 0.00525 0.00263 0.00263 0.00000
42 3PY 0.01759 0.00880 0.00880 0.00000
43 3PZ 0.00919 0.00460 0.00460 0.00000
44 6 H 1S 0.75166 0.37583 0.37583 0.00000
45 2S 0.16750 0.08375 0.08375 0.00000
46 3PX 0.00525 0.00263 0.00263 0.00000
47 3PY 0.01759 0.00880 0.00880 0.00000
48 3PZ 0.00919 0.00460 0.00460 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.592206 0.733032 0.411559 0.411559 -0.025372 -0.025372
2 C 0.733032 4.592206 -0.025372 -0.025372 0.411559 0.411559
3 H 0.411559 -0.025372 0.608970 -0.039422 -0.011114 0.006574
4 H 0.411559 -0.025372 -0.039422 0.608970 0.006574 -0.011114
5 H -0.025372 0.411559 -0.011114 0.006574 0.608970 -0.039422
6 H -0.025372 0.411559 0.006574 -0.011114 -0.039422 0.608970
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.097612 0.000000
2 C -0.097612 0.000000
3 H 0.048806 0.000000
4 H 0.048806 0.000000
5 H 0.048806 0.000000
6 H 0.048806 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
2 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 82.6472
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= -15.5604 YY= -12.3653 ZZ= -12.0943
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.2204 YY= 0.9747 ZZ= 1.2457
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= -17.5627 YYYY= -26.3477 ZZZZ= -67.1567 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.9990 XXZZ= -14.9900 YYZZ= -13.1029
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.340560446093D+01 E-N=-2.480036011623D+02 KE= 7.789489351860D+01
Symmetry AG KE= 3.756460136580D+01
Symmetry B1G KE= 1.035661243793D-33
Symmetry B2G KE= 1.634697444635D-32
Symmetry B3G KE= 2.052217002347D+00
Symmetry AU KE= 1.612610303895D-33
Symmetry B1U KE= 3.452528123661D+01
Symmetry B2U KE= 1.819691441187D+00
Symmetry B3U KE= 1.933102472658D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (AG)--O -11.235922 16.018779
2 (B1U)--O -11.234217 16.035970
3 (AG)--O -1.032744 1.511725
4 (B1U)--O -0.789236 1.226670
5 (B2U)--O -0.637338 0.909846
6 (AG)--O -0.585835 1.251796
7 (B3G)--O -0.500396 1.026109
8 (B3U)--O -0.375637 0.966551
9 (B2G)--V 0.169336 0.987479
10 (AG)--V 0.203833 0.594015
11 (B2U)--V 0.232369 0.575844
12 (B1U)--V 0.237567 0.696230
13 (B3G)--V 0.303699 0.566687
14 (B1U)--V 0.465552 0.855022
15 (AG)--V 0.579186 1.165667
16 (B2U)--V 0.608973 1.277433
17 (B3U)--V 0.687672 1.813216
18 (AG)--V 0.709318 1.526700
19 (B1U)--V 0.782684 1.989312
20 (B2G)--V 0.808297 2.254440
21 (B2U)--V 0.859571 1.883539
22 (B3G)--V 0.933523 2.374226
23 (B1U)--V 0.975797 2.396909
24 (AG)--V 1.008860 2.054609
25 (B1G)--V 1.131130 1.651483
26 (B1U)--V 1.237214 2.104201
27 (B3G)--V 1.239487 1.766887
28 (B3U)--V 1.264500 1.892228
29 (AU)--V 1.294554 1.769553
30 (AG)--V 1.596928 2.182524
31 (B3G)--V 1.742987 2.198902
32 (B2U)--V 1.756857 2.265066
33 (B2G)--V 1.815384 2.314265
34 (AG)--V 1.851258 2.430425
35 (B1U)--V 1.863592 2.657541
36 (B2U)--V 1.907773 2.454494
37 (B1G)--V 1.965299 2.355097
38 (B3U)--V 1.983251 2.489232
39 (B2G)--V 2.233490 2.771044
40 (B1U)--V 2.256732 3.646468
41 (AU)--V 2.364861 2.817934
42 (B3G)--V 2.439192 3.695772
43 (AG)--V 2.513200 3.156922
44 (B1U)--V 2.649501 3.695892
45 (AG)--V 2.698883 4.018704
46 (B2U)--V 2.818291 4.668519
47 (B1U)--V 3.115446 4.563027
48 (B3G)--V 3.402885 4.518952
Total kinetic energy from orbitals= 7.789489351860D+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 C(13) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 H(1) 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
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 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
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 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 C(13) 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 C(13) 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
3 H(1) 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
4 H(1) 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
5 H(1) 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
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 13:13:34 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C2H4\LOOS\27-Mar-2019\0
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0
,1\C\C,1,1.32718886\H,1,1.08577456,2,121.95017938\H,1,1.08577456,2,121
.95017938,3,180.,0\H,2,1.08577456,1,121.95017938,3,0.,0\H,2,1.08577456
,1,121.95017938,3,180.,0\\Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0
400755\MP2=-78.319714\MP3=-78.3447914\PUHF=-78.0400755\PMP2-0=-78.3197
14\MP4SDQ=-78.3485786\CCSD=-78.3495543\CCSD(T)=-78.3593802\RMSD=2.642e
-09\PG=D02H [C2"(C1.C1),SG(H4)]\\@
A MAN THINKING OR WORKING IS ALWAYS ALONE,
LET HIM BE WHERE HE WILL.
-- THOREAU
Job cpu time: 0 days 0 hours 4 minutes 0.7 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 13:13:34 2019.
Reference in New Issue View Git Blame Copy Permalink