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srDFT_G2/Ref/Molecules/g09/VDZ/C2H2.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=C2H2.inp
Output=C2H2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39784.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39785.
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
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) 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=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:38:03 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 CC
X 2 1. 1 90.
H 2 CH 3 90. 1 180. 0
X 1 1. 2 90. 3 180. 0
H 1 CH 5 90. 2 180. 0
Variables:
CC 1.19891
CH 1.06217
NAtoms= 4 NQM= 4 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
IAtWgt= 12 12 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250
NucSpn= 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:38:03 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 1.198909
3 1 0 0.000000 0.000000 2.261078
4 1 0 0.000000 0.000000 -1.062169
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 C 1.198909 0.000000
3 H 2.261078 1.062169 0.000000
4 H 1.062169 2.261078 3.323247 0.000000
Stoichiometry C2H2
Framework group D*H[C*(HC.CH)]
Deg. of freedom 2
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.599454
2 6 0 0.000000 0.000000 -0.599454
3 1 0 0.000000 0.000000 -1.661623
4 1 0 0.000000 0.000000 1.661623
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441
Leave Link 202 at Mon Mar 25 23:38:03 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 54 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181
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 1.132804456181
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 1.132804456181
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.132804456181
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 1.132804456181
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.132804456181
0.5500000000D+00 0.1000000000D+01
Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.132804456181
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 -1.132804456181
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 -1.132804456181
0.1596000000D+00 0.1000000000D+01
Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.132804456181
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 -1.132804456181
0.1517000000D+00 0.1000000000D+01
Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.132804456181
0.5500000000D+00 0.1000000000D+01
Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -3.140013105303
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 0.000000000000 -3.140013105303
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -3.140013105303
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 0.000000000000 3.140013105303
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 0.000000000000 3.140013105303
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 0.000000000000 3.140013105303
0.7270000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
There are 10 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 10 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 4 symmetry adapted basis functions of B3U symmetry.
38 basis functions, 80 primitive gaussians, 40 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 24.8359060173 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= 4 NActive= 4 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 Mon Mar 25 23:38:03 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= 38 RedAO= T EigKep= 1.18D-03 NBF= 10 1 4 4 1 10 4 4
NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4
Leave Link 302 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:38:03 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= -76.9393013576138
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
(PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG)
(DLTG) (SGU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (PIU)
(PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1145273.
IVT= 24086 IEndB= 24086 NGot= 33554432 MDV= 33448857
LenX= 33448857 LenY= 33446816
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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -76.7226165807739
DIIS: error= 5.07D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -76.7226165807739 IErMin= 1 ErrMin= 5.07D-02
ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-02 BMatP= 9.67D-02
IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.544 Goal= None Shift= 0.000
GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=9.70D-03 MaxDP=7.09D-02 OVMax= 1.29D-01
Cycle 2 Pass 1 IDiag 1:
E= -76.8170734663139 Delta-E= -0.094456885540 Rises=F Damp=F
DIIS: error= 1.67D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.8170734663139 IErMin= 2 ErrMin= 1.67D-02
ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-03 BMatP= 9.67D-02
IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01
Coeff-Com: 0.187D+00 0.813D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.156D+00 0.844D+00
Gap= 0.611 Goal= None Shift= 0.000
RMSDP=2.07D-03 MaxDP=1.49D-02 DE=-9.45D-02 OVMax= 3.07D-02
Cycle 3 Pass 1 IDiag 1:
E= -76.8257704263081 Delta-E= -0.008696959994 Rises=F Damp=F
DIIS: error= 2.34D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.8257704263081 IErMin= 3 ErrMin= 2.34D-03
ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 8.64D-03
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02
Coeff-Com: -0.236D-01 0.380D-01 0.986D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.230D-01 0.371D-01 0.986D+00
Gap= 0.600 Goal= None Shift= 0.000
RMSDP=4.30D-04 MaxDP=4.09D-03 DE=-8.70D-03 OVMax= 3.79D-03
Cycle 4 Pass 1 IDiag 1:
E= -76.8259215214173 Delta-E= -0.000151095109 Rises=F Damp=F
DIIS: error= 2.11D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.8259215214173 IErMin= 4 ErrMin= 2.11D-04
ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.20D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
Coeff-Com: 0.445D-02-0.145D-01-0.223D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.444D-02-0.144D-01-0.222D+00 0.123D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=9.09D-05 MaxDP=1.08D-03 DE=-1.51D-04 OVMax= 5.00D-04
Cycle 5 Pass 1 IDiag 1:
E= -76.8259233443599 Delta-E= -0.000001822943 Rises=F Damp=F
DIIS: error= 1.72D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.8259233443599 IErMin= 5 ErrMin= 1.72D-05
ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.09D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01
Coeff: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=5.77D-06 MaxDP=5.60D-05 DE=-1.82D-06 OVMax= 6.35D-05
Cycle 6 Pass 1 IDiag 1:
E= -76.8259233627070 Delta-E= -0.000000018347 Rises=F Damp=F
DIIS: error= 2.45D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -76.8259233627070 IErMin= 6 ErrMin= 2.45D-06
ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.03D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01
Coeff: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=6.19D-07 MaxDP=6.29D-06 DE=-1.83D-08 OVMax= 7.41D-06
Cycle 7 Pass 1 IDiag 1:
E= -76.8259233629447 Delta-E= -0.000000000238 Rises=F Damp=F
DIIS: error= 2.18D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -76.8259233629447 IErMin= 7 ErrMin= 2.18D-07
ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.39D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00
Coeff-Com: 0.123D+01
Coeff: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00
Coeff: 0.123D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=6.10D-08 MaxDP=6.76D-07 DE=-2.38D-10 OVMax= 6.30D-07
Cycle 8 Pass 1 IDiag 1:
E= -76.8259233629463 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.60D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -76.8259233629463 IErMin= 8 ErrMin= 3.60D-08
ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 7.19D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01
Coeff-Com: -0.449D+00 0.138D+01
Coeff: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01
Coeff: -0.449D+00 0.138D+01
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=7.65D-09 MaxDP=5.50D-08 DE=-1.59D-12 OVMax= 1.16D-07
SCF Done: E(ROHF) = -76.8259233629 A.U. after 8 cycles
NFock= 8 Conv=0.77D-08 -V/T= 2.0016
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.670254278550D+01 PE=-2.284843972827D+02 EE= 5.012002511697D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.06D-04
Largest core mixing into a valence orbital is 4.46D-05
Largest valence mixing into a core orbital is 1.06D-04
Largest core mixing into a valence orbital is 4.46D-05
Range of M.O.s used for correlation: 3 38
NBasis= 38 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 36 NOA= 5 NOB= 5 NVA= 31 NVB= 31
**** Warning!!: The largest alpha MO coefficient is 0.16673564D+02
**** Warning!!: The largest beta MO coefficient is 0.16673564D+02
Singles contribution to E2= -0.2664385918D-15
Leave Link 801 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 33353545
LASXX= 13942 LTotXX= 13942 LenRXX= 29802
LTotAB= 15860 MaxLAS= 84240 LenRXY= 0
NonZer= 43744 LenScr= 720896 LnRSAI= 84240
LnScr1= 720896 LExtra= 0 Total= 1555834
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 5 LenV= 33353545
LASXX= 13942 LTotXX= 13942 LenRXX= 25654
LTotAB= 11712 MaxLAS= 84240 LenRXY= 0
NonZer= 39596 LenScr= 720896 LnRSAI= 84240
LnScr1= 720896 LExtra= 0 Total= 1551686
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1301043368D-01 E2= -0.3067535874D-01
alpha-beta T2 = 0.7942759786D-01 E2= -0.1933508812D+00
beta-beta T2 = 0.1301043368D-01 E2= -0.3067535874D-01
ANorm= 0.1051403094D+01
E2 = -0.2547015987D+00 EUMP2 = -0.77080624961610D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.76825923363D+02 E(PMP2)= -0.77080624962D+02
Leave Link 804 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1099881.
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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.18613650D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.1944105D-02 conv= 1.00D-05.
RLE energy= -0.2486801060
E3= -0.12446354D-01 EROMP3= -0.77093071316D+02
E4(SDQ)= -0.38619528D-02 ROMP4(SDQ)= -0.77096933268D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.24853430 E(Corr)= -77.074457666
NORM(A)= 0.10485418D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.2679255D-01 conv= 1.00D-05.
RLE energy= -0.2516417336
DE(Corr)= -0.26072599 E(CORR)= -77.086649351 Delta=-1.22D-02
NORM(A)= 0.10495711D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.6833085D-01 conv= 1.00D-05.
RLE energy= -0.2635227503
DE(Corr)= -0.26266467 E(CORR)= -77.088588036 Delta=-1.94D-03
NORM(A)= 0.10557771D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2667444D-01 conv= 1.00D-05.
RLE energy= -0.2724490813
DE(Corr)= -0.26747141 E(CORR)= -77.093394776 Delta=-4.81D-03
NORM(A)= 0.10629891D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.6798503D-02 conv= 1.00D-05.
RLE energy= -0.2711651890
DE(Corr)= -0.27215550 E(CORR)= -77.098078866 Delta=-4.68D-03
NORM(A)= 0.10621750D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1270752D-02 conv= 1.00D-05.
RLE energy= -0.2718423735
DE(Corr)= -0.27148509 E(CORR)= -77.097408452 Delta= 6.70D-04
NORM(A)= 0.10627905D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.8747282D-04 conv= 1.00D-05.
RLE energy= -0.2718548798
DE(Corr)= -0.27185821 E(CORR)= -77.097781577 Delta=-3.73D-04
NORM(A)= 0.10627993D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.8221472D-04 conv= 1.00D-05.
RLE energy= -0.2718565151
DE(Corr)= -0.27185645 E(CORR)= -77.097779810 Delta= 1.77D-06
NORM(A)= 0.10628001D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.8884717D-05 conv= 1.00D-05.
RLE energy= -0.2718560899
DE(Corr)= -0.27185603 E(CORR)= -77.097779388 Delta= 4.22D-07
NORM(A)= 0.10628000D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.5804989D-05 conv= 1.00D-05.
RLE energy= -0.2718562596
DE(Corr)= -0.27185615 E(CORR)= -77.097779517 Delta=-1.29D-07
NORM(A)= 0.10628002D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.3210372D-06 conv= 1.00D-05.
RLE energy= -0.2718562106
DE(Corr)= -0.27185621 E(CORR)= -77.097779569 Delta=-5.19D-08
NORM(A)= 0.10628002D+01
CI/CC converged in 11 iterations to DelEn=-5.19D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05
Largest amplitude= 9.89D-02
Time for triples= 24.42 seconds.
T4(CCSD)= -0.11426350D-01
T5(CCSD)= 0.49834155D-03
CCSD(T)= -0.77108707577D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 29.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
(PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG)
(DLTG) (SGU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU)
(PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529
Alpha occ. eigenvalues -- -0.40717 -0.40717
Alpha virt. eigenvalues -- 0.19224 0.20108 0.20108 0.22301 0.49863
Alpha virt. eigenvalues -- 0.53424 0.65990 0.65990 0.81940 0.81940
Alpha virt. eigenvalues -- 0.85467 0.96011 1.10823 1.23064 1.23064
Alpha virt. eigenvalues -- 1.25272 1.25272 1.38453 1.43689 1.64284
Alpha virt. eigenvalues -- 1.64284 1.68361 1.68361 2.08076 2.08076
Alpha virt. eigenvalues -- 2.17325 2.56072 2.69725 2.69725 3.25225
Alpha virt. eigenvalues -- 3.71962
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529
1 1 C 1S 0.70448 0.70569 -0.16735 -0.10673 -0.00410
2 2S 0.01121 0.01418 0.31508 0.20776 0.00937
3 3S -0.00158 -0.00610 0.20680 0.31264 0.04271
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00113 -0.00056 -0.16146 0.20005 0.37638
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ -0.00039 0.00185 -0.02036 -0.03302 0.08028
10 6D 0 0.00224 0.00228 0.02077 0.00862 0.00573
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 0.70448 -0.70569 -0.16735 0.10673 -0.00410
16 2S 0.01121 -0.01418 0.31508 -0.20776 0.00937
17 3S -0.00158 0.00610 0.20680 -0.31264 0.04271
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.00113 -0.00056 0.16146 0.20005 -0.37638
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00039 0.00185 0.02036 -0.03302 -0.08028
24 6D 0 0.00224 -0.00228 0.02077 -0.00862 0.00573
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 -0.00201 0.00186 0.09352 -0.29333 0.29191
30 2S 0.00082 -0.00031 0.00371 -0.09057 0.09424
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 3PZ -0.00118 0.00113 0.01733 -0.02767 0.01898
34 4 H 1S -0.00201 -0.00186 0.09352 0.29333 0.29191
35 2S 0.00082 0.00031 0.00371 0.09057 0.09424
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00118 0.00113 -0.01733 -0.02767 -0.01898
6 7 8 9 10
(PIU)--O (PIU)--O (SGU)--V (PIG)--V (PIG)--V
Eigenvalues -- -0.40717 -0.40717 0.19224 0.20108 0.20108
1 1 C 1S 0.00000 0.00000 -0.06399 0.00000 0.00000
2 2S 0.00000 0.00000 0.15002 0.00000 0.00000
3 3S 0.00000 0.00000 -1.65205 0.00000 0.00000
4 4PX 0.40537 0.00000 0.00000 0.32921 0.00000
5 4PY 0.00000 0.40537 0.00000 0.00000 0.32921
6 4PZ 0.00000 0.00000 0.09143 0.00000 0.00000
7 5PX 0.25994 0.00000 0.00000 0.85045 0.00000
8 5PY 0.00000 0.25994 0.00000 0.00000 0.85045
9 5PZ 0.00000 0.00000 2.53029 0.00000 0.00000
10 6D 0 0.00000 0.00000 -0.05473 0.00000 0.00000
11 6D+1 -0.03221 0.00000 0.00000 0.02964 0.00000
12 6D-1 0.00000 -0.03221 0.00000 0.00000 0.02964
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 0.00000 0.06399 0.00000 0.00000
16 2S 0.00000 0.00000 -0.15002 0.00000 0.00000
17 3S 0.00000 0.00000 1.65205 0.00000 0.00000
18 4PX 0.40537 0.00000 0.00000 -0.32921 0.00000
19 4PY 0.00000 0.40537 0.00000 0.00000 -0.32921
20 4PZ 0.00000 0.00000 0.09143 0.00000 0.00000
21 5PX 0.25994 0.00000 0.00000 -0.85045 0.00000
22 5PY 0.00000 0.25994 0.00000 0.00000 -0.85045
23 5PZ 0.00000 0.00000 2.53029 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.05473 0.00000 0.00000
25 6D+1 0.03221 0.00000 0.00000 0.02964 0.00000
26 6D-1 0.00000 0.03221 0.00000 0.00000 0.02964
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 0.00000 0.07177 0.00000 0.00000
30 2S 0.00000 0.00000 2.23245 0.00000 0.00000
31 3PX 0.01716 0.00000 0.00000 -0.03117 0.00000
32 3PY 0.00000 0.01716 0.00000 0.00000 -0.03117
33 3PZ 0.00000 0.00000 -0.01550 0.00000 0.00000
34 4 H 1S 0.00000 0.00000 -0.07177 0.00000 0.00000
35 2S 0.00000 0.00000 -2.23245 0.00000 0.00000
36 3PX 0.01716 0.00000 0.00000 0.03117 0.00000
37 3PY 0.00000 0.01716 0.00000 0.00000 0.03117
38 3PZ 0.00000 0.00000 -0.01550 0.00000 0.00000
11 12 13 14 15
(SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.22301 0.49863 0.53424 0.65990 0.65990
1 1 C 1S 0.05007 -0.12275 0.01305 0.00000 0.00000
2 2S -0.02137 0.04305 0.49231 0.00000 0.00000
3 3S -1.42272 6.42528 -0.22743 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.63345 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.63345
6 4PZ -0.18461 -0.09011 -0.35566 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.61177 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.61177
9 5PZ -0.85222 -4.47920 0.58547 0.00000 0.00000
10 6D 0 -0.01789 0.02042 0.07766 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.10987 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.10987
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 0.05007 0.12275 0.01305 0.00000 0.00000
16 2S -0.02137 -0.04305 0.49231 0.00000 0.00000
17 3S -1.42272 -6.42528 -0.22743 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.63345 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.63345
20 4PZ 0.18461 -0.09011 0.35566 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.61177 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.61177
23 5PZ 0.85222 -4.47920 -0.58547 0.00000 0.00000
24 6D 0 -0.01789 -0.02042 0.07766 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.10987 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.10987
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 -0.00387 0.45808 0.43515 0.00000 0.00000
30 2S 1.79467 -1.87288 -0.48214 0.00000 0.00000
31 3PX 0.00000 0.00000 0.00000 0.01791 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.01791
33 3PZ 0.02432 -0.01417 -0.05940 0.00000 0.00000
34 4 H 1S -0.00387 -0.45808 0.43515 0.00000 0.00000
35 2S 1.79467 1.87288 -0.48214 0.00000 0.00000
36 3PX 0.00000 0.00000 0.00000 0.01791 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.01791
38 3PZ -0.02432 -0.01417 0.05940 0.00000 0.00000
16 17 18 19 20
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V
Eigenvalues -- 0.81940 0.81940 0.85467 0.96011 1.10823
1 1 C 1S 0.00000 0.00000 0.02341 0.00045 -0.00036
2 2S 0.00000 0.00000 -0.48941 -0.99905 0.38798
3 3S 0.00000 0.00000 -5.84838 2.45615 1.19303
4 4PX -0.76070 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.76070 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 -0.37649 -0.36839 -0.25786
7 5PX 1.18582 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.18582 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 6.19452 1.58252 2.01829
10 6D 0 0.00000 0.00000 -0.15905 0.09957 -0.12745
11 6D+1 -0.16679 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.16679 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 0.00000 -0.02341 0.00045 -0.00036
16 2S 0.00000 0.00000 0.48941 -0.99905 0.38798
17 3S 0.00000 0.00000 5.84838 2.45615 1.19303
18 4PX 0.76070 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.76070 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.37649 0.36839 0.25786
21 5PX -1.18582 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.18582 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 6.19452 -1.58252 -2.01829
24 6D 0 0.00000 0.00000 0.15905 0.09957 -0.12745
25 6D+1 -0.16679 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.16679 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 0.00000 0.51466 -0.08134 -0.91666
30 2S 0.00000 0.00000 2.57791 -1.71678 -0.80843
31 3PX -0.00072 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 -0.00072 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.03256 -0.22828 0.14843
34 4 H 1S 0.00000 0.00000 -0.51466 -0.08134 -0.91666
35 2S 0.00000 0.00000 -2.57791 -1.71678 -0.80843
36 3PX 0.00072 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00072 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.03256 0.22828 -0.14843
21 22 23 24 25
(PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGU)--V
Eigenvalues -- 1.23064 1.23064 1.25272 1.25272 1.38453
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03134
2 2S 0.00000 0.00000 0.00000 0.00000 -0.83105
3 3S 0.00000 0.00000 0.00000 0.00000 4.06858
4 4PX 0.00000 0.19841 0.00000 0.00000 0.00000
5 4PY 0.19841 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.54041
7 5PX 0.00000 -0.14603 0.00000 0.00000 0.00000
8 5PY -0.14603 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.00167
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.43389
11 6D+1 0.00000 0.39010 0.00000 0.00000 0.00000
12 6D-1 0.39010 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.63404 0.00000
14 6D-2 0.00000 0.00000 0.63404 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03134
16 2S 0.00000 0.00000 0.00000 0.00000 0.83105
17 3S 0.00000 0.00000 0.00000 0.00000 -4.06858
18 4PX 0.00000 0.19841 0.00000 0.00000 0.00000
19 4PY 0.19841 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.54041
21 5PX 0.00000 -0.14603 0.00000 0.00000 0.00000
22 5PY -0.14603 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.00167
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.43389
25 6D+1 0.00000 -0.39010 0.00000 0.00000 0.00000
26 6D-1 -0.39010 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.63404 0.00000
28 6D-2 0.00000 0.00000 0.63404 0.00000 0.00000
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.56777
30 2S 0.00000 0.00000 0.00000 0.00000 -0.57644
31 3PX 0.00000 0.37769 0.00000 0.00000 0.00000
32 3PY 0.37769 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09752
34 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.56777
35 2S 0.00000 0.00000 0.00000 0.00000 0.57644
36 3PX 0.00000 0.37769 0.00000 0.00000 0.00000
37 3PY 0.37769 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09752
26 27 28 29 30
(SGU)--V (PIG)--V (PIG)--V (DLTU)-- (DLTU)--
Eigenvalues -- 1.43689 1.64284 1.64284 1.68361 1.68361
1 1 C 1S -0.04931 0.00000 0.00000 0.00000 0.00000
2 2S -0.79147 0.00000 0.00000 0.00000 0.00000
3 3S 16.67356 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.25268 0.00000 0.00000
5 4PY 0.00000 0.25268 0.00000 0.00000 0.00000
6 4PZ -0.40435 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.59069 0.00000 0.00000
8 5PY 0.00000 0.59069 0.00000 0.00000 0.00000
9 5PZ -10.44725 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.72472 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 -0.37154 0.00000 0.00000
12 6D-1 0.00000 -0.37154 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.81312 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.81312
15 2 C 1S 0.04931 0.00000 0.00000 0.00000 0.00000
16 2S 0.79147 0.00000 0.00000 0.00000 0.00000
17 3S -16.67356 0.00000 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 -0.25268 0.00000 0.00000
19 4PY 0.00000 -0.25268 0.00000 0.00000 0.00000
20 4PZ -0.40435 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 -0.59069 0.00000 0.00000
22 5PY 0.00000 -0.59069 0.00000 0.00000 0.00000
23 5PZ -10.44725 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.72472 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 -0.37154 0.00000 0.00000
26 6D-1 0.00000 -0.37154 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 -0.81312 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.81312
29 3 H 1S -0.54002 0.00000 0.00000 0.00000 0.00000
30 2S -2.42021 0.00000 0.00000 0.00000 0.00000
31 3PX 0.00000 0.00000 0.62978 0.00000 0.00000
32 3PY 0.00000 0.62978 0.00000 0.00000 0.00000
33 3PZ 0.52223 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.54002 0.00000 0.00000 0.00000 0.00000
35 2S 2.42021 0.00000 0.00000 0.00000 0.00000
36 3PX 0.00000 0.00000 -0.62978 0.00000 0.00000
37 3PY 0.00000 -0.62978 0.00000 0.00000 0.00000
38 3PZ 0.52223 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V
Eigenvalues -- 2.08076 2.08076 2.17325 2.56072 2.69725
1 1 C 1S 0.00000 0.00000 0.08178 0.00553 0.00000
2 2S 0.00000 0.00000 0.88508 0.03783 0.00000
3 3S 0.00000 0.00000 -0.15838 -0.30690 0.00000
4 4PX -0.33113 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.33113 0.00000 0.00000 -0.44061
6 4PZ 0.00000 0.00000 0.14958 1.18787 0.00000
7 5PX -0.06777 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.06777 0.00000 0.00000 -0.16846
9 5PZ 0.00000 0.00000 0.35423 0.50972 0.00000
10 6D 0 0.00000 0.00000 -0.57570 -0.12663 0.00000
11 6D+1 -0.56882 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.56882 0.00000 0.00000 1.44128
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 0.00000 0.08178 -0.00553 0.00000
16 2S 0.00000 0.00000 0.88508 -0.03783 0.00000
17 3S 0.00000 0.00000 -0.15838 0.30690 0.00000
18 4PX -0.33113 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.33113 0.00000 0.00000 0.44061
20 4PZ 0.00000 0.00000 -0.14958 1.18787 0.00000
21 5PX -0.06777 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.06777 0.00000 0.00000 0.16846
23 5PZ 0.00000 0.00000 -0.35423 0.50972 0.00000
24 6D 0 0.00000 0.00000 -0.57570 0.12663 0.00000
25 6D+1 0.56882 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.56882 0.00000 0.00000 1.44128
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 0.00000 0.07841 0.50959 0.00000
30 2S 0.00000 0.00000 -0.34082 0.43554 0.00000
31 3PX 0.74979 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.74979 0.00000 0.00000 0.70357
33 3PZ 0.00000 0.00000 -0.61164 0.91821 0.00000
34 4 H 1S 0.00000 0.00000 0.07841 -0.50959 0.00000
35 2S 0.00000 0.00000 -0.34082 -0.43554 0.00000
36 3PX 0.74979 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.74979 0.00000 0.00000 -0.70357
38 3PZ 0.00000 0.00000 0.61164 0.91821 0.00000
36 37 38
(PIG)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.69725 3.25225 3.71962
1 1 C 1S 0.00000 0.14588 0.08077
2 2S 0.00000 0.06509 2.10046
3 3S 0.00000 -1.31747 5.55090
4 4PX -0.44061 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000
6 4PZ 0.00000 -1.10070 -0.84263
7 5PX -0.16846 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 -0.35111 -2.22624
10 6D 0 0.00000 -1.30629 2.31530
11 6D+1 1.44128 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.14588 -0.08077
16 2S 0.00000 0.06509 -2.10046
17 3S 0.00000 -1.31747 -5.55090
18 4PX 0.44061 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000
20 4PZ 0.00000 1.10070 -0.84263
21 5PX 0.16846 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.35111 -2.22624
24 6D 0 0.00000 -1.30629 -2.31530
25 6D+1 1.44128 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 1.51988 1.79243
30 2S 0.00000 0.51771 -0.25604
31 3PX 0.70357 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000
33 3PZ 0.00000 1.13970 1.19986
34 4 H 1S 0.00000 1.51988 -1.79243
35 2S 0.00000 0.51771 0.25604
36 3PX -0.70357 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000
38 3PZ 0.00000 -1.13970 1.19986
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03370
2 2S -0.05704 0.14286
3 3S -0.07357 0.13041 0.14238
4 4PX 0.00000 0.00000 0.00000 0.16433
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16433
6 4PZ 0.00452 -0.00578 0.04523 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10537 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10537
9 5PZ 0.00763 -0.01250 -0.01112 0.00000 0.00000
10 6D 0 -0.00123 0.00845 0.00722 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01306 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01306
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 0.01492 -0.03270 0.00177 0.00000 0.00000
16 2S -0.03270 0.05612 0.00067 0.00000 0.00000
17 3S 0.00177 0.00067 -0.05319 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.16433 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.16433
20 4PZ -0.04802 0.08889 0.07987 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.10537 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10537
23 5PZ 0.00203 -0.00117 -0.00955 0.00000 0.00000
24 6D 0 -0.00261 0.00480 0.00185 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01306 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01306
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 0.01436 -0.02874 -0.05991 0.00000 0.00000
30 2S 0.00902 -0.01676 -0.02352 0.00000 0.00000
31 3PX 0.00000 0.00000 0.00000 0.00696 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00696
33 3PZ -0.00006 -0.00011 -0.00426 0.00000 0.00000
34 4 H 1S -0.05089 0.09310 0.12353 0.00000 0.00000
35 2S -0.00988 0.02088 0.03310 0.00000 0.00000
36 3PX 0.00000 0.00000 0.00000 0.00696 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00696
38 3PZ 0.00756 -0.01136 -0.01305 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.20776
7 5PX 0.00000 0.06757
8 5PY 0.00000 0.00000 0.06757
9 5PZ 0.02690 0.00000 0.00000 0.00795
10 6D 0 0.00053 0.00000 0.00000 -0.00024 0.00055
11 6D+1 0.00000 -0.00837 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00837 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 0.04802 0.00000 0.00000 -0.00203 -0.00261
16 2S -0.08889 0.00000 0.00000 0.00117 0.00480
17 3S -0.07987 0.00000 0.00000 0.00955 0.00185
18 4PX 0.00000 0.10537 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10537 0.00000 0.00000
20 4PZ -0.12771 0.00000 0.00000 -0.04011 0.00292
21 5PX 0.00000 0.06757 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.06757 0.00000 0.00000
23 5PZ -0.04011 0.00000 0.00000 -0.00577 -0.00032
24 6D 0 -0.00292 0.00000 0.00000 0.00032 0.00039
25 6D+1 0.00000 0.00837 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00837 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 0.03608 0.00000 0.00000 0.03122 0.00108
30 2S 0.01675 0.00000 0.00000 0.01048 -0.00016
31 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
33 3PZ -0.00119 0.00000 0.00000 0.00209 0.00023
34 4 H 1S 0.15345 0.00000 0.00000 0.01184 0.00613
35 2S 0.05299 0.00000 0.00000 0.00450 0.00140
36 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
38 3PZ -0.00988 0.00000 0.00000 -0.00026 -0.00070
11 12 13 14 15
11 6D+1 0.00104
12 6D-1 0.00000 0.00104
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03370
16 2S 0.00000 0.00000 0.00000 0.00000 -0.05704
17 3S 0.00000 0.00000 0.00000 0.00000 -0.07357
18 4PX -0.01306 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.01306 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00452
21 5PX -0.00837 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00837 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00763
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00123
25 6D+1 -0.00104 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00104 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 0.00000 0.00000 0.00000 -0.05089
30 2S 0.00000 0.00000 0.00000 0.00000 -0.00988
31 3PX -0.00055 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00756
34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.01436
35 2S 0.00000 0.00000 0.00000 0.00000 0.00902
36 3PX -0.00055 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006
16 17 18 19 20
16 2S 0.14286
17 3S 0.13041 0.14238
18 4PX 0.00000 0.00000 0.16433
19 4PY 0.00000 0.00000 0.00000 0.16433
20 4PZ 0.00578 -0.04523 0.00000 0.00000 0.20776
21 5PX 0.00000 0.00000 0.10537 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.10537 0.00000
23 5PZ 0.01250 0.01112 0.00000 0.00000 0.02690
24 6D 0 0.00845 0.00722 0.00000 0.00000 -0.00053
25 6D+1 0.00000 0.00000 0.01306 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.01306 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 0.09310 0.12353 0.00000 0.00000 -0.15345
30 2S 0.02088 0.03310 0.00000 0.00000 -0.05299
31 3PX 0.00000 0.00000 0.00696 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00696 0.00000
33 3PZ 0.01136 0.01305 0.00000 0.00000 -0.00988
34 4 H 1S -0.02874 -0.05991 0.00000 0.00000 -0.03608
35 2S -0.01676 -0.02352 0.00000 0.00000 -0.01675
36 3PX 0.00000 0.00000 0.00696 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00696 0.00000
38 3PZ 0.00011 0.00426 0.00000 0.00000 -0.00119
21 22 23 24 25
21 5PX 0.06757
22 5PY 0.00000 0.06757
23 5PZ 0.00000 0.00000 0.00795
24 6D 0 0.00000 0.00000 0.00024 0.00055
25 6D+1 0.00837 0.00000 0.00000 0.00000 0.00104
26 6D-1 0.00000 0.00837 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 0.00000 -0.01184 0.00613 0.00000
30 2S 0.00000 0.00000 -0.00450 0.00140 0.00000
31 3PX 0.00446 0.00000 0.00000 0.00000 0.00055
32 3PY 0.00000 0.00446 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 -0.00026 0.00070 0.00000
34 4 H 1S 0.00000 0.00000 -0.03122 0.00108 0.00000
35 2S 0.00000 0.00000 -0.01048 -0.00016 0.00000
36 3PX 0.00446 0.00000 0.00000 0.00000 0.00055
37 3PY 0.00000 0.00446 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00209 -0.00023 0.00000
26 27 28 29 30
26 6D-1 0.00104
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.00000 0.00000 0.18001
30 2S 0.00000 0.00000 0.00000 0.05442 0.01710
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00055 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.01528 0.00436
34 4 H 1S 0.00000 0.00000 0.00000 0.00792 0.00129
35 2S 0.00000 0.00000 0.00000 0.00129 0.00069
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00055 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00096 0.00065
31 32 33 34 35
31 3PX 0.00029
32 3PY 0.00000 0.00029
33 3PZ 0.00000 0.00000 0.00143
34 4 H 1S 0.00000 0.00000 -0.00096 0.18001
35 2S 0.00000 0.00000 -0.00065 0.05442 0.01710
36 3PX 0.00029 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00029 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00011 -0.01528 -0.00436
36 37 38
36 3PX 0.00029
37 3PY 0.00000 0.00029
38 3PZ 0.00000 0.00000 0.00143
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03370
2 2S -0.05704 0.14286
3 3S -0.07357 0.13041 0.14238
4 4PX 0.00000 0.00000 0.00000 0.16433
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16433
6 4PZ 0.00452 -0.00578 0.04523 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10537 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10537
9 5PZ 0.00763 -0.01250 -0.01112 0.00000 0.00000
10 6D 0 -0.00123 0.00845 0.00722 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01306 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01306
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 0.01492 -0.03270 0.00177 0.00000 0.00000
16 2S -0.03270 0.05612 0.00067 0.00000 0.00000
17 3S 0.00177 0.00067 -0.05319 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.16433 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.16433
20 4PZ -0.04802 0.08889 0.07987 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.10537 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10537
23 5PZ 0.00203 -0.00117 -0.00955 0.00000 0.00000
24 6D 0 -0.00261 0.00480 0.00185 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.01306 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01306
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 0.01436 -0.02874 -0.05991 0.00000 0.00000
30 2S 0.00902 -0.01676 -0.02352 0.00000 0.00000
31 3PX 0.00000 0.00000 0.00000 0.00696 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00696
33 3PZ -0.00006 -0.00011 -0.00426 0.00000 0.00000
34 4 H 1S -0.05089 0.09310 0.12353 0.00000 0.00000
35 2S -0.00988 0.02088 0.03310 0.00000 0.00000
36 3PX 0.00000 0.00000 0.00000 0.00696 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00696
38 3PZ 0.00756 -0.01136 -0.01305 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.20776
7 5PX 0.00000 0.06757
8 5PY 0.00000 0.00000 0.06757
9 5PZ 0.02690 0.00000 0.00000 0.00795
10 6D 0 0.00053 0.00000 0.00000 -0.00024 0.00055
11 6D+1 0.00000 -0.00837 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00837 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 0.04802 0.00000 0.00000 -0.00203 -0.00261
16 2S -0.08889 0.00000 0.00000 0.00117 0.00480
17 3S -0.07987 0.00000 0.00000 0.00955 0.00185
18 4PX 0.00000 0.10537 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10537 0.00000 0.00000
20 4PZ -0.12771 0.00000 0.00000 -0.04011 0.00292
21 5PX 0.00000 0.06757 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.06757 0.00000 0.00000
23 5PZ -0.04011 0.00000 0.00000 -0.00577 -0.00032
24 6D 0 -0.00292 0.00000 0.00000 0.00032 0.00039
25 6D+1 0.00000 0.00837 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00837 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 0.03608 0.00000 0.00000 0.03122 0.00108
30 2S 0.01675 0.00000 0.00000 0.01048 -0.00016
31 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
33 3PZ -0.00119 0.00000 0.00000 0.00209 0.00023
34 4 H 1S 0.15345 0.00000 0.00000 0.01184 0.00613
35 2S 0.05299 0.00000 0.00000 0.00450 0.00140
36 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
38 3PZ -0.00988 0.00000 0.00000 -0.00026 -0.00070
11 12 13 14 15
11 6D+1 0.00104
12 6D-1 0.00000 0.00104
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03370
16 2S 0.00000 0.00000 0.00000 0.00000 -0.05704
17 3S 0.00000 0.00000 0.00000 0.00000 -0.07357
18 4PX -0.01306 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.01306 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00452
21 5PX -0.00837 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00837 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00763
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00123
25 6D+1 -0.00104 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00104 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 0.00000 0.00000 0.00000 -0.05089
30 2S 0.00000 0.00000 0.00000 0.00000 -0.00988
31 3PX -0.00055 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00756
34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.01436
35 2S 0.00000 0.00000 0.00000 0.00000 0.00902
36 3PX -0.00055 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006
16 17 18 19 20
16 2S 0.14286
17 3S 0.13041 0.14238
18 4PX 0.00000 0.00000 0.16433
19 4PY 0.00000 0.00000 0.00000 0.16433
20 4PZ 0.00578 -0.04523 0.00000 0.00000 0.20776
21 5PX 0.00000 0.00000 0.10537 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.10537 0.00000
23 5PZ 0.01250 0.01112 0.00000 0.00000 0.02690
24 6D 0 0.00845 0.00722 0.00000 0.00000 -0.00053
25 6D+1 0.00000 0.00000 0.01306 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.01306 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 0.09310 0.12353 0.00000 0.00000 -0.15345
30 2S 0.02088 0.03310 0.00000 0.00000 -0.05299
31 3PX 0.00000 0.00000 0.00696 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00696 0.00000
33 3PZ 0.01136 0.01305 0.00000 0.00000 -0.00988
34 4 H 1S -0.02874 -0.05991 0.00000 0.00000 -0.03608
35 2S -0.01676 -0.02352 0.00000 0.00000 -0.01675
36 3PX 0.00000 0.00000 0.00696 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00696 0.00000
38 3PZ 0.00011 0.00426 0.00000 0.00000 -0.00119
21 22 23 24 25
21 5PX 0.06757
22 5PY 0.00000 0.06757
23 5PZ 0.00000 0.00000 0.00795
24 6D 0 0.00000 0.00000 0.00024 0.00055
25 6D+1 0.00837 0.00000 0.00000 0.00000 0.00104
26 6D-1 0.00000 0.00837 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 0.00000 -0.01184 0.00613 0.00000
30 2S 0.00000 0.00000 -0.00450 0.00140 0.00000
31 3PX 0.00446 0.00000 0.00000 0.00000 0.00055
32 3PY 0.00000 0.00446 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 -0.00026 0.00070 0.00000
34 4 H 1S 0.00000 0.00000 -0.03122 0.00108 0.00000
35 2S 0.00000 0.00000 -0.01048 -0.00016 0.00000
36 3PX 0.00446 0.00000 0.00000 0.00000 0.00055
37 3PY 0.00000 0.00446 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00209 -0.00023 0.00000
26 27 28 29 30
26 6D-1 0.00104
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.00000 0.00000 0.18001
30 2S 0.00000 0.00000 0.00000 0.05442 0.01710
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00055 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.01528 0.00436
34 4 H 1S 0.00000 0.00000 0.00000 0.00792 0.00129
35 2S 0.00000 0.00000 0.00000 0.00129 0.00069
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00055 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00096 0.00065
31 32 33 34 35
31 3PX 0.00029
32 3PY 0.00000 0.00029
33 3PZ 0.00000 0.00000 0.00143
34 4 H 1S 0.00000 0.00000 -0.00096 0.18001
35 2S 0.00000 0.00000 -0.00065 0.05442 0.01710
36 3PX 0.00029 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00029 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00011 -0.01528 -0.00436
36 37 38
36 3PX 0.00029
37 3PY 0.00000 0.00029
38 3PZ 0.00000 0.00000 0.00143
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06740
2 2S -0.02352 0.28571
3 3S -0.02643 0.20877 0.28475
4 4PX 0.00000 0.00000 0.00000 0.32865
5 4PY 0.00000 0.00000 0.00000 0.00000 0.32865
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11185 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11185
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 -0.00255 0.00029 0.00000 0.00000
16 2S -0.00255 0.03270 0.00058 0.00000 0.00000
17 3S 0.00029 0.00058 -0.07062 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.05789 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.05789
20 4PZ -0.00726 0.06476 0.04169 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.06006 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.06006
23 5PZ 0.00056 -0.00136 -0.01159 0.00000 0.00000
24 6D 0 -0.00087 0.00362 0.00049 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00964 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00964
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 0.00001 -0.00064 -0.01021 0.00000 0.00000
30 2S 0.00031 -0.00402 -0.01314 0.00000 0.00000
31 3PX 0.00000 0.00000 0.00000 0.00004 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00004
33 3PZ 0.00000 0.00000 -0.00069 0.00000 0.00000
34 4 H 1S -0.00583 0.06653 0.11641 0.00000 0.00000
35 2S -0.00182 0.02017 0.04944 0.00000 0.00000
36 3PX 0.00000 0.00000 0.00000 0.00332 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00332
38 3PZ -0.00168 0.00948 0.00640 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.41552
7 5PX 0.00000 0.13514
8 5PY 0.00000 0.00000 0.13514
9 5PZ 0.02855 0.00000 0.00000 0.01591
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00110
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 -0.00726 0.00000 0.00000 0.00056 -0.00087
16 2S 0.06476 0.00000 0.00000 -0.00136 0.00362
17 3S 0.04169 0.00000 0.00000 -0.01159 0.00049
18 4PX 0.00000 0.06006 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.06006 0.00000 0.00000
20 4PZ 0.09581 0.00000 0.00000 0.00554 0.00133
21 5PX 0.00000 0.09156 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.09156 0.00000 0.00000
23 5PZ 0.00554 0.00000 0.00000 -0.00173 0.00007
24 6D 0 0.00133 0.00000 0.00000 0.00007 -0.00002
25 6D+1 0.00000 0.00406 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00406 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 -0.00149 0.00000 0.00000 -0.01433 0.00009
30 2S -0.00353 0.00000 0.00000 -0.00897 -0.00003
31 3PX 0.00000 0.00045 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00045 0.00000 0.00000
33 3PZ 0.00006 0.00000 0.00000 -0.00075 0.00003
34 4 H 1S 0.12541 0.00000 0.00000 0.01334 0.00502
35 2S 0.02208 0.00000 0.00000 0.00473 0.00021
36 3PX 0.00000 0.00267 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00267 0.00000 0.00000
38 3PZ 0.00812 0.00000 0.00000 0.00000 0.00020
11 12 13 14 15
11 6D+1 0.00208
12 6D-1 0.00000 0.00208
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06740
16 2S 0.00000 0.00000 0.00000 0.00000 -0.02352
17 3S 0.00000 0.00000 0.00000 0.00000 -0.02643
18 4PX 0.00964 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00964 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00406 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00406 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 0.00092 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 0.00000 0.00000 0.00000 -0.00583
30 2S 0.00000 0.00000 0.00000 0.00000 -0.00182
31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00001 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00168
34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001
35 2S 0.00000 0.00000 0.00000 0.00000 0.00031
36 3PX -0.00052 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 -0.00052 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.28571
17 3S 0.20877 0.28475
18 4PX 0.00000 0.00000 0.32865
19 4PY 0.00000 0.00000 0.00000 0.32865
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41552
21 5PX 0.00000 0.00000 0.11185 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.11185 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02855
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 0.06653 0.11641 0.00000 0.00000 0.12541
30 2S 0.02017 0.04944 0.00000 0.00000 0.02208
31 3PX 0.00000 0.00000 0.00332 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00332 0.00000
33 3PZ 0.00948 0.00640 0.00000 0.00000 0.00812
34 4 H 1S -0.00064 -0.01021 0.00000 0.00000 -0.00149
35 2S -0.00402 -0.01314 0.00000 0.00000 -0.00353
36 3PX 0.00000 0.00000 0.00004 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00004 0.00000
38 3PZ 0.00000 -0.00069 0.00000 0.00000 0.00006
21 22 23 24 25
21 5PX 0.13514
22 5PY 0.00000 0.13514
23 5PZ 0.00000 0.00000 0.01591
24 6D 0 0.00000 0.00000 0.00000 0.00110
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00208
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 0.00000 0.01334 0.00502 0.00000
30 2S 0.00000 0.00000 0.00473 0.00021 0.00000
31 3PX 0.00267 0.00000 0.00000 0.00000 -0.00052
32 3PY 0.00000 0.00267 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000
34 4 H 1S 0.00000 0.00000 -0.01433 0.00009 0.00000
35 2S 0.00000 0.00000 -0.00897 -0.00003 0.00000
36 3PX 0.00045 0.00000 0.00000 0.00000 0.00001
37 3PY 0.00000 0.00045 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 -0.00075 0.00003 0.00000
26 27 28 29 30
26 6D-1 0.00208
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.00000 0.00000 0.36002
30 2S 0.00000 0.00000 0.00000 0.07454 0.03420
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY -0.00052 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004
35 2S 0.00000 0.00000 0.00000 0.00004 0.00012
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00001 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
31 32 33 34 35
31 3PX 0.00059
32 3PY 0.00000 0.00059
33 3PZ 0.00000 0.00000 0.00286
34 4 H 1S 0.00000 0.00000 0.00000 0.36002
35 2S 0.00000 0.00000 -0.00002 0.07454 0.03420
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38
36 3PX 0.00059
37 3PY 0.00000 0.00059
38 3PZ 0.00000 0.00000 0.00286
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99860 0.99930 0.99930 0.00000
2 2S 0.66022 0.33011 0.33011 0.00000
3 3S 0.57614 0.28807 0.28807 0.00000
4 4PX 0.57145 0.28573 0.28573 0.00000
5 4PY 0.57145 0.28573 0.28573 0.00000
6 4PZ 0.79659 0.39829 0.39829 0.00000
7 5PX 0.40580 0.20290 0.20290 0.00000
8 5PY 0.40580 0.20290 0.20290 0.00000
9 5PZ 0.02998 0.01499 0.01499 0.00000
10 6D 0 0.01123 0.00562 0.00562 0.00000
11 6D+1 0.01619 0.00810 0.00810 0.00000
12 6D-1 0.01619 0.00810 0.00810 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 1.99860 0.99930 0.99930 0.00000
16 2S 0.66022 0.33011 0.33011 0.00000
17 3S 0.57614 0.28807 0.28807 0.00000
18 4PX 0.57145 0.28573 0.28573 0.00000
19 4PY 0.57145 0.28573 0.28573 0.00000
20 4PZ 0.79659 0.39829 0.39829 0.00000
21 5PX 0.40580 0.20290 0.20290 0.00000
22 5PY 0.40580 0.20290 0.20290 0.00000
23 5PZ 0.02998 0.01499 0.01499 0.00000
24 6D 0 0.01123 0.00562 0.00562 0.00000
25 6D+1 0.01619 0.00810 0.00810 0.00000
26 6D-1 0.01619 0.00810 0.00810 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.72891 0.36445 0.36445 0.00000
30 2S 0.17433 0.08716 0.08716 0.00000
31 3PX 0.00656 0.00328 0.00328 0.00000
32 3PY 0.00656 0.00328 0.00328 0.00000
33 3PZ 0.02400 0.01200 0.01200 0.00000
34 4 H 1S 0.72891 0.36445 0.36445 0.00000
35 2S 0.17433 0.08716 0.08716 0.00000
36 3PX 0.00656 0.00328 0.00328 0.00000
37 3PY 0.00656 0.00328 0.00328 0.00000
38 3PZ 0.02400 0.01200 0.01200 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 C 4.824276 0.842507 -0.056303 0.449165
2 C 0.842507 4.824276 0.449165 -0.056303
3 H -0.056303 0.449165 0.547330 0.000164
4 H 0.449165 -0.056303 0.000164 0.547330
Atomic-Atomic Spin Densities.
1 2 3 4
1 C 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.059645 0.000000
2 C -0.059645 0.000000
3 H 0.059645 0.000000
4 H 0.059645 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>= 60.3472
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= -13.6396 YY= -13.6396 ZZ= -6.6544
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.3284 YY= -2.3284 ZZ= 4.6569
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.3585 YYYY= -15.3585 ZZZZ= -36.2606 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.1195 XXZZ= -11.9063 YYZZ= -11.9063
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.483590601728D+01 E-N=-2.284843974143D+02 KE= 7.670254278550D+01
Symmetry AG KE= 3.799680515423D+01
Symmetry B1G KE= 1.121022080758D-34
Symmetry B2G KE= 2.208642424922D-32
Symmetry B3G KE= 1.692261646050D-32
Symmetry AU KE= 3.630770198412D-34
Symmetry B1U KE= 3.450460177578D+01
Symmetry B2U KE= 2.100567927746D+00
Symmetry B3U KE= 2.100567927746D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -11.246796 16.001594
2 (SGU)--O -11.243017 16.046568
3 (SGG)--O -1.028685 1.803522
4 (SGU)--O -0.762780 1.205733
5 (SGG)--O -0.675286 1.193286
6 (PIU)--O -0.407169 1.050284
7 (PIU)--O -0.407169 1.050284
8 (SGU)--V 0.192240 0.578744
9 (PIG)--V 0.201079 0.962356
10 (PIG)--V 0.201079 0.962356
11 (SGG)--V 0.223007 0.566288
12 (SGU)--V 0.498629 1.559344
13 (SGG)--V 0.534237 1.383898
14 (PIU)--V 0.659896 1.688544
15 (PIU)--V 0.659896 1.688544
16 (PIG)--V 0.819395 2.294621
17 (PIG)--V 0.819395 2.294621
18 (SGU)--V 0.854669 1.607647
19 (SGG)--V 0.960110 2.038618
20 (SGG)--V 1.108233 1.720984
21 (PIU)--V 1.230640 1.846321
22 (PIU)--V 1.230640 1.846321
23 (DLTG)--V 1.252720 1.772843
24 (DLTG)--V 1.252720 1.772843
25 (SGU)--V 1.384528 3.197549
26 (SGU)--V 1.436887 2.070065
27 (PIG)--V 1.642837 2.182223
28 (PIG)--V 1.642837 2.182223
29 (DLTU)--V 1.683614 2.175247
30 (DLTU)--V 1.683614 2.175247
31 (PIU)--V 2.080755 2.714650
32 (PIU)--V 2.080755 2.714650
33 (SGG)--V 2.173247 2.944104
34 (SGU)--V 2.560718 4.590845
35 (PIG)--V 2.697246 3.434885
36 (PIG)--V 2.697246 3.434885
37 (SGG)--V 3.252253 5.367682
38 (SGU)--V 3.719625 5.529985
Total kinetic energy from orbitals= 7.670254278550D+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
--------------------------------------------------------
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
--------------------------------------------------------
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
--------------------------------------------------------
---------------------------------------------------------------------------------
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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H2\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086\X,2,1.
,1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1,1.06216
907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76.825923
4\MP2=-77.080625\MP3=-77.0930713\PUHF=-76.8259234\PMP2-0=-77.080625\MP
4SDQ=-77.0969333\CCSD=-77.0977796\CCSD(T)=-77.1087076\RMSD=7.654e-09\P
G=D*H [C*(H1C1.C1H1)]\\@
STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING:
NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW
TO HANDLE.
Job cpu time: 0 days 0 hours 0 minutes 30.8 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:39:37 2019.
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