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Ec/output/CCSDT/imidazole_CCSDT.out

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MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=imidazole_CCSDT.inp
Output=imidazole_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145073/Gau-5877.inp" -scrdir="/mnt/beegfs/tmpdir/1145073/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5878.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
3-Nov-2020
******************************************
%nproc=8
Will use up to 8 processors via shared memory.
-----------------------------------
#p CCSD(T)/cc-pvdz pop=full unit=au
-----------------------------------
1/20=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Nov 3 17:09:46 2020, MaxMem= 0 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
---------
imidazole
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0.41663 2.06006 0.
C -1.52618 -1.62343 0.
C 1.0416 -1.93007 0.
N -1.90346 0.94915 0.
N 2.24215 0.38083 0.
H 0.65502 4.07748 0.
H -3.57501 1.84103 0.
H -3.06364 -2.94559 0.
H 2.08674 -3.67001 0.
NAtoms= 9 NQM= 9 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 7 8 9
IAtWgt= 12 12 12 14 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 2 2 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 17:09:47 2020, MaxMem= 33554432 cpu: 0.4
(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 0.220470 1.090138 0.000000
2 6 0 -0.807622 -0.859083 0.000000
3 6 0 0.551193 -1.021351 0.000000
4 7 0 -1.007266 0.502268 0.000000
5 7 0 1.186497 0.201529 0.000000
6 1 0 0.346620 2.157711 0.000000
7 1 0 -1.891811 0.974232 0.000000
8 1 0 -1.621208 -1.558740 0.000000
9 1 0 1.104255 -1.942086 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.203732 0.000000
3 C 2.137233 1.368470 0.000000
4 N 1.361223 1.375913 2.179499 0.000000
5 N 1.312568 2.258629 1.378059 2.214281 0.000000
6 H 1.075000 3.230065 3.185638 2.138574 2.128859
7 H 2.115459 2.129909 3.154461 1.002581 3.173807
8 H 3.226195 1.073053 2.237882 2.150507 3.313873
9 H 3.158395 2.197309 1.074072 3.230076 2.145192
6 7 8 9
6 H 0.000000
7 H 2.532034 0.000000
8 H 4.205277 2.547386 0.000000
9 H 4.169214 4.181067 2.752290 0.000000
Stoichiometry C3H4N2
Framework group CS[SG(C3H4N2)]
Deg. of freedom 15
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.086923 0.283061 0.000000
2 6 0 1.116753 0.298788 0.000000
3 6 0 0.635493 -0.982265 0.000000
4 7 0 0.000000 1.102528 0.000000
5 7 0 -0.742565 -0.983530 0.000000
6 1 0 -2.092785 0.662358 0.000000
7 1 0 -0.011951 2.105038 0.000000
8 1 0 2.112331 0.699122 0.000000
9 1 0 1.198418 -1.897003 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7875429 9.4318045 4.8031907
Leave Link 202 at Tue Nov 3 17:09:48 2020, MaxMem= 33554432 cpu: 0.5
(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: 10 primitive shells out of 130 were deleted.
There are 71 symmetry adapted cartesian basis functions of A' symmetry.
There are 24 symmetry adapted cartesian basis functions of A" symmetry.
There are 66 symmetry adapted basis functions of A' symmetry.
There are 24 symmetry adapted basis functions of A" symmetry.
90 basis functions, 193 primitive gaussians, 95 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 163.5043497211 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= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Nov 3 17:09:48 2020, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 90 RedAO= T EigKep= 2.40D-03 NBF= 66 24
NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 66 24
Leave Link 302 at Tue Nov 3 17:09:54 2020, MaxMem= 33554432 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 17:09:56 2020, MaxMem= 33554432 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -225.068833831062
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A') (A") (A")
Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A") (A') (A') (A') (A") (A') (A") (A')
(A') (A') (A') (A') (A") (A") (A') (A') (A") (A')
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A") (A') (A") (A') (A') (A') (A') (A') (A')
(A') (A')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Tue Nov 3 17:10:06 2020, MaxMem= 33554432 cpu: 9.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=12852297.
IVT= 47151 IEndB= 47151 NGot= 33554432 MDV= 29088786
LenX= 29088786 LenY= 29079320
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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -224.670393360623
DIIS: error= 4.05D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -224.670393360623 IErMin= 1 ErrMin= 4.05D-02
ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01
IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.417 Goal= None Shift= 0.000
GapD= 0.417 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.08D-03 MaxDP=9.41D-02 OVMax= 1.32D-01
Cycle 2 Pass 1 IDiag 1:
E= -224.807674226835 Delta-E= -0.137280866212 Rises=F Damp=F
DIIS: error= 1.48D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -224.807674226835 IErMin= 2 ErrMin= 1.48D-02
ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-02 BMatP= 1.99D-01
IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01
Coeff-Com: 0.212D+00 0.788D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.181D+00 0.819D+00
Gap= 0.507 Goal= None Shift= 0.000
RMSDP=2.04D-03 MaxDP=2.95D-02 DE=-1.37D-01 OVMax= 5.17D-02
Cycle 3 Pass 1 IDiag 1:
E= -224.832147794675 Delta-E= -0.024473567840 Rises=F Damp=F
DIIS: error= 6.41D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -224.832147794675 IErMin= 3 ErrMin= 6.41D-03
ErrMax= 6.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-03 BMatP= 2.91D-02
IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02
Coeff-Com: -0.146D-01 0.214D+00 0.801D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.137D-01 0.200D+00 0.814D+00
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=5.48D-04 MaxDP=1.34D-02 DE=-2.45D-02 OVMax= 2.48D-02
Cycle 4 Pass 1 IDiag 1:
E= -224.835049819778 Delta-E= -0.002902025102 Rises=F Damp=F
DIIS: error= 1.15D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -224.835049819778 IErMin= 4 ErrMin= 1.15D-03
ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 3.16D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02
Coeff-Com: -0.127D-01 0.320D-01 0.269D+00 0.712D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.125D-01 0.316D-01 0.265D+00 0.716D+00
Gap= 0.488 Goal= None Shift= 0.000
RMSDP=1.61D-04 MaxDP=2.31D-03 DE=-2.90D-03 OVMax= 4.99D-03
Cycle 5 Pass 1 IDiag 1:
E= -224.835310807345 Delta-E= -0.000260987568 Rises=F Damp=F
DIIS: error= 6.83D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -224.835310807345 IErMin= 5 ErrMin= 6.83D-04
ErrMax= 6.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 2.60D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.83D-03
Coeff-Com: 0.855D-03-0.193D-01-0.672D-01 0.162D-01 0.107D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.849D-03-0.192D-01-0.667D-01 0.161D-01 0.107D+01
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=7.47D-05 MaxDP=1.71D-03 DE=-2.61D-04 OVMax= 3.55D-03
Cycle 6 Pass 1 IDiag 1:
E= -224.835347589860 Delta-E= -0.000036782514 Rises=F Damp=F
DIIS: error= 2.35D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -224.835347589860 IErMin= 6 ErrMin= 2.35D-04
ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.27D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
Coeff-Com: 0.106D-02-0.266D-02-0.203D-01-0.865D-01-0.548D-01 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.106D-02-0.266D-02-0.202D-01-0.863D-01-0.547D-01 0.116D+01
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=3.74D-05 MaxDP=6.22D-04 DE=-3.68D-05 OVMax= 1.67D-03
Cycle 7 Pass 1 IDiag 1:
E= -224.835355240939 Delta-E= -0.000007651080 Rises=F Damp=F
DIIS: error= 8.02D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -224.835355240939 IErMin= 7 ErrMin= 8.02D-05
ErrMax= 8.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-07 BMatP= 2.34D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01
Coeff-Com: 0.105D+01
Coeff: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01
Coeff: 0.105D+01
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=1.50D-05 MaxDP=3.88D-04 DE=-7.65D-06 OVMax= 7.04D-04
Cycle 8 Pass 1 IDiag 1:
E= -224.835356505054 Delta-E= -0.000001264115 Rises=F Damp=F
DIIS: error= 3.93D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -224.835356505054 IErMin= 8 ErrMin= 3.93D-05
ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 3.10D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00
Coeff-Com: 0.431D-01 0.119D+01
Coeff: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00
Coeff: 0.431D-01 0.119D+01
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=7.54D-06 MaxDP=1.58D-04 DE=-1.26D-06 OVMax= 3.51D-04
Cycle 9 Pass 1 IDiag 1:
E= -224.835356708909 Delta-E= -0.000000203855 Rises=F Damp=F
DIIS: error= 4.28D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -224.835356708909 IErMin= 9 ErrMin= 4.28D-06
ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 6.16D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01
Coeff-Com: -0.288D-01-0.101D+00 0.112D+01
Coeff: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01
Coeff: -0.288D-01-0.101D+00 0.112D+01
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=1.01D-06 MaxDP=1.59D-05 DE=-2.04D-07 OVMax= 3.87D-05
Cycle 10 Pass 1 IDiag 1:
E= -224.835356713564 Delta-E= -0.000000004654 Rises=F Damp=F
DIIS: error= 1.96D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -224.835356713564 IErMin=10 ErrMin= 1.96D-06
ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 2.02D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01
Coeff-Com: -0.878D-02-0.198D+00 0.239D+00 0.930D+00
Coeff: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01
Coeff: -0.878D-02-0.198D+00 0.239D+00 0.930D+00
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=3.73D-07 MaxDP=6.98D-06 DE=-4.65D-09 OVMax= 1.22D-05
Cycle 11 Pass 1 IDiag 1:
E= -224.835356714337 Delta-E= -0.000000000774 Rises=F Damp=F
DIIS: error= 4.80D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -224.835356714337 IErMin=11 ErrMin= 4.80D-07
ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 3.75D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01
Coeff-Com: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01
Coeff: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01
Coeff: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=1.59D-07 MaxDP=2.54D-06 DE=-7.74D-10 OVMax= 5.29D-06
Cycle 12 Pass 1 IDiag 1:
E= -224.835356714426 Delta-E= -0.000000000089 Rises=F Damp=F
DIIS: error= 1.18D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -224.835356714426 IErMin=12 ErrMin= 1.18D-07
ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 3.66D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02
Coeff-Com: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01
Coeff: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02
Coeff: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=3.12D-08 MaxDP=6.85D-07 DE=-8.89D-11 OVMax= 1.18D-06
Cycle 13 Pass 1 IDiag 1:
E= -224.835356714430 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 5.94D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -224.835356714430 IErMin=13 ErrMin= 5.94D-08
ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 1.97D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03
Coeff-Com: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00
Coeff-Com: 0.897D+00
Coeff: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03
Coeff: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00
Coeff: 0.897D+00
Gap= 0.489 Goal= None Shift= 0.000
RMSDP=8.71D-09 MaxDP=1.79D-07 DE=-4.09D-12 OVMax= 2.73D-07
SCF Done: E(RHF) = -224.835356714 A.U. after 13 cycles
NFock= 13 Conv=0.87D-08 -V/T= 2.0011
KE= 2.245875172105D+02 PE=-8.525711950054D+02 EE= 2.396439713594D+02
Leave Link 502 at Tue Nov 3 17:11:33 2020, MaxMem= 33554432 cpu: 86.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.02D-04
Largest core mixing into a valence orbital is 5.64D-05
Range of M.O.s used for correlation: 6 90
NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72
Leave Link 801 at Tue Nov 3 17:11:38 2020, MaxMem= 33554432 cpu: 4.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 13 LenV= 33202394
LASXX= 1843221 LTotXX= 1843221 LenRXX= 1843221
LTotAB= 1918603 MaxLAS= 5038800 LenRXY= 5038800
NonZer= 5165875 LenScr= 8257536 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 15139557
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 8
JobTyp=0 Pass 1: I= 1 to 13.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.3450153477D-01 E2= -0.9686119667D-01
alpha-beta T2 = 0.1812261775D+00 E2= -0.5267075264D+00
beta-beta T2 = 0.3450153477D-01 E2= -0.9686119667D-01
ANorm= 0.1118136506D+01
E2 = -0.7204299198D+00 EUMP2 = -0.22555578663421D+03
Leave Link 804 at Tue Nov 3 17:15:57 2020, MaxMem= 33554432 cpu: 259.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using DD3R+UMP44R for 1st iteration, S=T.
Using DD4RQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13238300.
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= 4095 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= 182
NAB= 91 NAA= 0 NBB= 0.
MP4(R+Q)= 0.17974366D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.2780407D+00 conv= 1.00D-05.
RLE energy= -0.7197466756
E3= -0.17398627D-01 EUMP3= -0.22557318526D+03
E4(DQ)= -0.13640331D-03 UMP4(DQ)= -0.22557332167D+03
E4(SDQ)= -0.64707809D-02 UMP4(SDQ)= -0.22557965604D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.71974604 E(Corr)= -225.55510276
NORM(A)= 0.11189098D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.1840030D-01 conv= 1.00D-05.
RLE energy= -0.7429651825
DE(Corr)= -0.74074214 E(CORR)= -225.57609885 Delta=-2.10D-02
NORM(A)= 0.11291983D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2063659D-01 conv= 1.00D-05.
RLE energy= -0.7439294742
DE(Corr)= -0.74228847 E(CORR)= -225.57764518 Delta=-1.55D-03
NORM(A)= 0.11311174D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.4382649D-02 conv= 1.00D-05.
RLE energy= -0.7441193480
DE(Corr)= -0.74399944 E(CORR)= -225.57935615 Delta=-1.71D-03
NORM(A)= 0.11317023D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.0604646D-02 conv= 1.00D-05.
RLE energy= -0.7442160584
DE(Corr)= -0.74417941 E(CORR)= -225.57953612 Delta=-1.80D-04
NORM(A)= 0.11318862D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.2198948D-03 conv= 1.00D-05.
RLE energy= -0.7441889926
DE(Corr)= -0.74419805 E(CORR)= -225.57955477 Delta=-1.86D-05
NORM(A)= 0.11319051D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.8753264D-03 conv= 1.00D-05.
RLE energy= -0.7441897461
DE(Corr)= -0.74420004 E(CORR)= -225.57955675 Delta=-1.99D-06
NORM(A)= 0.11319136D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.4482271D-04 conv= 1.00D-05.
RLE energy= -0.7441949686
DE(Corr)= -0.74419659 E(CORR)= -225.57955331 Delta= 3.45D-06
NORM(A)= 0.11319192D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.0138974D-04 conv= 1.00D-05.
RLE energy= -0.7441972256
DE(Corr)= -0.74419757 E(CORR)= -225.57955429 Delta=-9.83D-07
NORM(A)= 0.11319202D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.4264616D-04 conv= 1.00D-05.
RLE energy= -0.7441982146
DE(Corr)= -0.74419800 E(CORR)= -225.57955471 Delta=-4.24D-07
NORM(A)= 0.11319213D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.1393299D-05 conv= 1.00D-05.
RLE energy= -0.7441986916
DE(Corr)= -0.74419854 E(CORR)= -225.57955525 Delta=-5.38D-07
NORM(A)= 0.11319218D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.6813730D-05 conv= 1.00D-05.
RLE energy= -0.7441988432
DE(Corr)= -0.74419875 E(CORR)= -225.57955547 Delta=-2.18D-07
NORM(A)= 0.11319221D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.1200142D-05 conv= 1.00D-05.
RLE energy= -0.7441988818
DE(Corr)= -0.74419885 E(CORR)= -225.57955556 Delta=-9.57D-08
NORM(A)= 0.11319222D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.0987930D-06 conv= 1.00D-05.
RLE energy= -0.7441988883
DE(Corr)= -0.74419888 E(CORR)= -225.57955559 Delta=-3.01D-08
NORM(A)= 0.11319222D+01
CI/CC converged in 14 iterations to DelEn=-3.01D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05
Largest amplitude= 7.65D-02
IPart= 1 IA= 5 10.88% done.
IPart= 8 IA= 9 21.13% done.
IPart= 8 IA= 13 30.75% done.
IPart= 1 IA= 18 41.90% done.
IPart= 1 IA= 22 50.12% done.
IPart= 8 IA= 28 61.27% done.
IPart= 8 IA= 34 71.01% done.
IPart= 8 IA= 41 80.59% done.
IPart= 8 IA= 50 90.10% done.
Time for triples= 489.19 seconds.
T4(CCSD)= -0.31272282D-01
T5(CCSD)= 0.94851256D-03
CCSD(T)= -0.22560987936D+03
Discarding MO integrals.
Leave Link 913 at Tue Nov 3 23:50:14 2020, MaxMem= 33554432 cpu: 23656.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A') (A") (A")
Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
(A') (A') (A') (A') (A") (A') (A') (A") (A") (A')
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
(A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
(A") (A") (A') (A") (A') (A') (A') (A') (A') (A')
(A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169
Alpha occ. eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607
Alpha occ. eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519
Alpha occ. eigenvalues -- -0.43065 -0.39305 -0.31668
Alpha virt. eigenvalues -- 0.17237 0.18376 0.22242 0.22876 0.23669
Alpha virt. eigenvalues -- 0.24560 0.37392 0.39358 0.44767 0.46263
Alpha virt. eigenvalues -- 0.59487 0.62450 0.67719 0.68158 0.71618
Alpha virt. eigenvalues -- 0.72735 0.76762 0.79251 0.81824 0.83234
Alpha virt. eigenvalues -- 0.90907 0.93490 0.95612 1.00441 1.04337
Alpha virt. eigenvalues -- 1.07812 1.09908 1.10583 1.14701 1.16796
Alpha virt. eigenvalues -- 1.19075 1.29089 1.32112 1.32551 1.36160
Alpha virt. eigenvalues -- 1.41259 1.45507 1.47557 1.56120 1.68640
Alpha virt. eigenvalues -- 1.74395 1.78220 1.80594 1.82250 1.87114
Alpha virt. eigenvalues -- 1.91045 1.95436 1.95966 2.05780 2.07629
Alpha virt. eigenvalues -- 2.10144 2.14156 2.17486 2.21205 2.25850
Alpha virt. eigenvalues -- 2.40853 2.41547 2.47534 2.58093 2.60880
Alpha virt. eigenvalues -- 2.65712 2.75031 2.77541 2.78240 2.86126
Alpha virt. eigenvalues -- 2.92677 3.03505 3.05682 3.13328 3.20775
Alpha virt. eigenvalues -- 3.52899 3.79953
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169
1 1 C 1S 0.00007 0.00012 0.99722 0.00053 0.00018
2 2S 0.00011 0.00013 0.01773 0.00011 0.00007
3 3S 0.00270 0.00277 -0.00188 0.00253 0.00230
4 4PX 0.00010 0.00001 0.00066 0.00015 0.00015
5 4PY 0.00012 0.00006 0.00047 0.00002 -0.00005
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00185 0.00146 0.00209 0.00248 0.00242
8 5PY 0.00008 -0.00119 -0.00042 -0.00143 -0.00050
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00006 0.00024 -0.00098 -0.00021 -0.00012
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 -0.00007 0.00048 0.00033 0.00016 -0.00007
14 6D-2 -0.00027 0.00035 -0.00024 0.00005 0.00004
15 2 C 1S 0.00006 0.00001 -0.00053 0.99661 -0.03463
16 2S 0.00007 -0.00001 0.00015 0.01806 -0.00085
17 3S 0.00388 -0.00230 0.00109 -0.00393 0.00185
18 4PX -0.00011 0.00005 -0.00019 -0.00063 -0.00001
19 4PY 0.00011 0.00018 0.00017 0.00089 0.00011
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.00267 0.00190 -0.00138 -0.00134 0.00015
22 5PY -0.00006 0.00049 -0.00094 0.00083 -0.00125
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00002 -0.00003 -0.00009 -0.00090 0.00042
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 -0.00012 0.00010 0.00026 0.00059 -0.00015
28 6D-2 0.00024 -0.00006 -0.00003 0.00043 -0.00038
29 3 C 1S 0.00001 0.00007 -0.00019 0.03426 0.99665
30 2S 0.00007 0.00012 0.00022 0.00040 0.01809
31 3S -0.00224 0.00413 -0.00076 -0.00002 -0.00614
32 4PX -0.00009 -0.00007 -0.00025 -0.00008 -0.00041
33 4PY -0.00011 0.00001 0.00001 -0.00004 0.00001
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00108 -0.00202 -0.00057 0.00133 -0.00099
36 5PY -0.00144 0.00175 0.00013 0.00008 -0.00088
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00004 0.00008 0.00000 0.00033 -0.00081
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.00002 -0.00052 0.00015 0.00029 -0.00030
42 6D-2 -0.00013 0.00000 0.00005 0.00038 -0.00045
43 4 N 1S 0.99722 0.00022 -0.00016 -0.00013 0.00004
44 2S 0.01753 -0.00021 0.00071 0.00077 0.00028
45 3S -0.00875 0.00027 -0.00334 -0.00371 -0.00144
46 4PX 0.00000 0.00008 -0.00009 0.00015 0.00000
47 4PY 0.00002 0.00009 -0.00018 -0.00015 -0.00010
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -0.00027 0.00042 0.00110 -0.00104 0.00071
50 5PY 0.00247 0.00022 0.00262 0.00250 0.00101
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.00020 -0.00008 0.00045 0.00048 -0.00003
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.00036 -0.00004 0.00011 0.00012 -0.00015
56 6D-2 0.00002 -0.00008 -0.00019 0.00026 -0.00010
57 5 N 1S -0.00024 0.99733 -0.00030 0.00002 -0.00016
58 2S -0.00014 0.01713 0.00054 0.00023 0.00067
59 3S 0.00013 -0.00924 -0.00222 -0.00139 -0.00255
60 4PX 0.00003 0.00126 -0.00005 0.00002 0.00015
61 4PY -0.00008 0.00190 0.00012 0.00006 -0.00007
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00020 -0.00194 -0.00069 0.00032 -0.00112
64 5PY -0.00031 -0.00222 -0.00121 -0.00090 -0.00080
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00006 -0.00025 0.00025 -0.00002 0.00034
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00007 -0.00012 0.00001 0.00006 -0.00015
70 6D-2 -0.00001 -0.00002 -0.00014 0.00013 -0.00008
71 6 H 1S -0.00006 0.00003 -0.00066 0.00018 0.00025
72 2S 0.00045 0.00045 0.00184 0.00097 0.00084
73 3PX -0.00011 0.00006 -0.00060 -0.00007 -0.00002
74 3PY -0.00012 0.00023 0.00018 0.00009 -0.00002
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S -0.00061 -0.00014 -0.00024 -0.00014 -0.00021
77 2S 0.00000 0.00002 -0.00037 -0.00040 -0.00018
78 3PX 0.00001 -0.00004 -0.00023 0.00017 -0.00004
79 3PY 0.00073 0.00004 -0.00022 -0.00024 0.00006
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 -0.00017 0.00011 -0.00090 0.00024
82 2S 0.00067 -0.00061 0.00064 0.00151 0.00007
83 3PX 0.00013 -0.00002 0.00004 0.00076 -0.00027
84 3PY -0.00013 0.00006 0.00008 0.00013 -0.00003
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S -0.00021 -0.00006 0.00023 0.00022 -0.00075
87 2S -0.00051 0.00063 0.00024 -0.00006 0.00118
88 3PX -0.00001 0.00024 -0.00002 -0.00019 0.00048
89 3PY -0.00003 0.00002 0.00005 0.00021 -0.00048
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607
1 1 C 1S -0.09843 -0.03350 0.10755 0.09073 0.03189
2 2S 0.19384 0.07383 -0.22012 -0.20262 -0.06651
3 3S 0.04400 0.03155 -0.15644 -0.13729 -0.02952
4 4PX 0.10126 -0.01712 -0.00682 0.00469 -0.02176
5 4PY -0.01526 -0.17459 -0.00465 -0.02371 -0.24816
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.01675 -0.00275 -0.04266 -0.00827 0.00989
8 5PY 0.01283 -0.03110 0.01098 -0.00471 -0.04861
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.01438 -0.00329 0.00927 0.00677 0.00249
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 -0.00301 -0.01564 0.01324 -0.01628 -0.01362
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O O O O O
Eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519
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O O O V V
Eigenvalues -- -0.43065 -0.39305 -0.31668 0.17237 0.18376
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V V V V V
Eigenvalues -- 0.22242 0.22876 0.23669 0.24560 0.37392
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V V V V V
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V V V V V
Eigenvalues -- 0.67719 0.68158 0.71618 0.72735 0.76762
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V V V V V
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V V V V V
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V V V V V
Eigenvalues -- 1.10583 1.14701 1.16796 1.19075 1.29089
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V V V V V
Eigenvalues -- 1.32112 1.32551 1.36160 1.41259 1.45507
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V V V V V
Eigenvalues -- 1.47557 1.56120 1.68640 1.74395 1.78220
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57 5 N 1S 0.00000 -0.02936 -0.03121 0.01521 -0.03565
58 2S 0.00000 -0.25994 -0.47924 -0.32531 -0.30756
59 3S 0.00000 1.16717 2.17084 0.18359 2.18366
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71 6 H 1S 0.00000 -0.55464 0.17462 0.20351 0.02819
72 2S 0.00000 -0.12497 -0.34315 0.05896 -0.10212
73 3PX 0.00000 0.07504 0.08566 0.01641 -0.27361
74 3PY 0.00000 -0.17151 0.14833 0.29924 -0.68012
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76 7 H 1S 0.00000 -0.61493 -0.03415 0.10138 0.26327
77 2S 0.00000 -0.29310 0.11075 -0.03523 -0.06247
78 3PX 0.00000 0.03351 0.00054 0.02564 -0.09908
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80 3PZ -0.38902 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.80594 1.82250 1.87114 1.91045 1.95436
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23 5PZ -0.79671 0.00000 0.00000 0.02100 0.00000
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25 6D+1 0.23851 0.00000 0.00000 -0.25671 0.00000
26 6D-1 0.15481 0.00000 0.00000 -0.28204 0.00000
27 6D+2 0.00000 -0.03466 -0.17112 0.00000 -0.40127
28 6D-2 0.00000 -0.23364 0.18854 0.00000 -0.16624
29 3 C 1S 0.00000 -0.03524 -0.03254 0.00000 -0.02529
30 2S 0.00000 -0.16450 -0.45605 0.00000 -0.37921
31 3S 0.00000 5.77868 2.41671 0.00000 0.96115
32 4PX 0.00000 -0.09304 -0.14972 0.00000 -0.18378
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42 6D-2 0.00000 -0.14820 -0.07875 0.00000 -0.01569
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51 5PZ 0.98130 0.00000 0.00000 0.10086 0.00000
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56 6D-2 0.00000 -0.06104 0.00026 0.00000 0.01661
57 5 N 1S 0.00000 0.04993 0.04449 0.00000 0.01134
58 2S 0.00000 1.44249 0.29794 0.00000 0.03028
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61 4PY 0.00000 -0.04948 -0.19699 0.00000 0.07050
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67 6D+1 -0.12640 0.00000 0.00000 0.08877 0.00000
68 6D-1 0.06667 0.00000 0.00000 0.13327 0.00000
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70 6D-2 0.00000 0.12824 -0.11108 0.00000 0.08512
71 6 H 1S 0.00000 0.07003 0.06048 0.00000 -0.43216
72 2S 0.00000 0.06848 -0.06010 0.00000 -0.43688
73 3PX 0.00000 -0.16295 -0.01854 0.00000 0.25478
74 3PY 0.00000 -0.33935 -0.00553 0.00000 0.03609
75 3PZ 0.19331 0.00000 0.00000 0.70141 0.00000
76 7 H 1S 0.00000 0.42804 -0.15178 0.00000 0.07966
77 2S 0.00000 0.13211 0.13772 0.00000 0.09770
78 3PX 0.00000 0.15650 0.20199 0.00000 -0.70418
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90 3PZ -0.32673 0.00000 0.00000 0.68440 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 1.95966 2.05780 2.07629 2.10144 2.14156
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3 3S 0.00000 2.62864 0.00000 0.48203 -2.63646
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6 4PZ 0.06451 0.00000 -0.16806 0.00000 0.00000
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8 5PY 0.00000 -0.96754 0.00000 0.62769 0.09526
9 5PZ 0.25739 0.00000 -0.12952 0.00000 0.00000
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11 6D+1 0.20348 0.00000 0.65819 0.00000 0.00000
12 6D-1 0.43850 0.00000 -0.07162 0.00000 0.00000
13 6D+2 0.00000 0.16329 0.00000 -0.39877 -0.08754
14 6D-2 0.00000 -0.22867 0.00000 0.39860 -0.19578
15 2 C 1S 0.00000 0.02844 0.00000 -0.01478 -0.05818
16 2S 0.00000 0.59622 0.00000 -0.44799 -0.21560
17 3S 0.00000 1.65870 0.00000 -1.18082 3.47050
18 4PX 0.00000 -0.17176 0.00000 0.19684 0.01396
19 4PY 0.00000 -0.38122 0.00000 -0.39040 -0.04208
20 4PZ -0.18219 0.00000 0.09914 0.00000 0.00000
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22 5PY 0.00000 -1.46368 0.00000 -0.26024 -0.66643
23 5PZ -0.07031 0.00000 0.05176 0.00000 0.00000
24 6D 0 0.00000 0.24393 0.00000 -0.15864 -0.41568
25 6D+1 -0.43828 0.00000 0.35453 0.00000 0.00000
26 6D-1 0.64097 0.00000 0.36678 0.00000 0.00000
27 6D+2 0.00000 0.01889 0.00000 -0.09483 -0.02632
28 6D-2 0.00000 0.31260 0.00000 0.26030 -0.35116
29 3 C 1S 0.00000 0.05257 0.00000 -0.01435 -0.02233
30 2S 0.00000 0.39673 0.00000 -0.64356 -0.27655
31 3S 0.00000 -2.18404 0.00000 0.83058 -1.87318
32 4PX 0.00000 -0.28308 0.00000 -0.02205 -0.25772
33 4PY 0.00000 -0.05705 0.00000 -0.07584 -0.13967
34 4PZ 0.12932 0.00000 0.18467 0.00000 0.00000
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36 5PY 0.00000 -1.61613 0.00000 0.53489 -0.89260
37 5PZ 0.19994 0.00000 0.03078 0.00000 0.00000
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39 6D+1 0.40316 0.00000 0.37035 0.00000 0.00000
40 6D-1 0.42701 0.00000 -0.15374 0.00000 0.00000
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42 6D-2 0.00000 -0.35960 0.00000 -0.34030 -0.39839
43 4 N 1S 0.00000 0.01086 0.00000 -0.00903 -0.00049
44 2S 0.00000 0.90266 0.00000 0.01600 0.32549
45 3S 0.00000 -1.74320 0.00000 0.31632 -0.29796
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47 4PY 0.00000 -0.52101 0.00000 0.17361 -0.10466
48 4PZ -0.11197 0.00000 -0.07546 0.00000 0.00000
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50 5PY 0.00000 2.13369 0.00000 -0.61614 0.52680
51 5PZ -0.62664 0.00000 -0.10486 0.00000 0.00000
52 6D 0 0.00000 -0.11873 0.00000 -0.03175 -0.07826
53 6D+1 0.09994 0.00000 0.00120 0.00000 0.00000
54 6D-1 -0.00495 0.00000 -0.05801 0.00000 0.00000
55 6D+2 0.00000 0.05751 0.00000 0.14936 0.15278
56 6D-2 0.00000 -0.02817 0.00000 -0.01781 0.07595
57 5 N 1S 0.00000 0.03009 0.00000 -0.00072 -0.00692
58 2S 0.00000 0.85795 0.00000 0.16980 -0.51910
59 3S 0.00000 -2.51401 0.00000 -0.24867 1.66260
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61 4PY 0.00000 -0.15661 0.00000 -0.06432 -0.06588
62 4PZ 0.19297 0.00000 -0.05697 0.00000 0.00000
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68 6D-1 -0.06091 0.00000 0.14640 0.00000 0.00000
69 6D+2 0.00000 -0.01110 0.00000 0.02515 -0.12795
70 6D-2 0.00000 0.15231 0.00000 -0.04585 0.24435
71 6 H 1S 0.00000 0.02708 0.00000 0.06657 0.03197
72 2S 0.00000 0.61271 0.00000 -0.38537 -0.45446
73 3PX 0.00000 0.09480 0.00000 -0.34353 -0.17348
74 3PY 0.00000 0.14305 0.00000 0.13812 0.06228
75 3PZ -0.14918 0.00000 0.75862 0.00000 0.00000
76 7 H 1S 0.00000 -0.59213 0.00000 0.22909 -0.16123
77 2S 0.00000 -0.18854 0.00000 0.03305 -0.11095
78 3PX 0.00000 -0.24303 0.00000 -0.59309 0.47985
79 3PY 0.00000 -0.13442 0.00000 0.24809 0.14289
80 3PZ 0.54360 0.00000 0.16411 0.00000 0.00000
81 8 H 1S 0.00000 -0.01450 0.00000 0.02536 0.12756
82 2S 0.00000 0.25151 0.00000 0.08772 0.58841
83 3PX 0.00000 -0.05388 0.00000 -0.18644 0.08286
84 3PY 0.00000 0.24470 0.00000 -0.13587 0.31303
85 3PZ 0.38370 0.00000 -0.51025 0.00000 0.00000
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87 2S 0.00000 -0.27194 0.00000 0.27459 0.00988
88 3PX 0.00000 0.08284 0.00000 -0.18495 -0.21097
89 3PY 0.00000 0.26843 0.00000 0.26352 0.12129
90 3PZ -0.07049 0.00000 -0.44876 0.00000 0.00000
71 72 73 74 75
V V V V V
Eigenvalues -- 2.17486 2.21205 2.25850 2.40853 2.41547
1 1 C 1S -0.07816 0.00000 0.03035 -0.04387 0.00000
2 2S -0.77628 0.00000 0.30265 0.28581 0.00000
3 3S 1.21011 0.00000 -0.05058 1.93692 0.00000
4 4PX -0.07922 0.00000 0.04162 -0.04312 0.00000
5 4PY -0.26220 0.00000 0.16919 0.12633 0.00000
6 4PZ 0.00000 -0.00532 0.00000 0.00000 0.16017
7 5PX 0.93618 0.00000 -0.05376 0.40135 0.00000
8 5PY -0.39621 0.00000 0.37006 -0.25006 0.00000
9 5PZ 0.00000 -0.09245 0.00000 0.00000 0.13641
10 6D 0 -0.62480 0.00000 0.19899 -0.42002 0.00000
11 6D+1 0.00000 -0.07199 0.00000 0.00000 0.24117
12 6D-1 0.00000 0.32026 0.00000 0.00000 0.04788
13 6D+2 -0.13136 0.00000 0.13675 -0.16854 0.00000
14 6D-2 0.01657 0.00000 0.07667 0.34533 0.00000
15 2 C 1S 0.04609 0.00000 0.07652 0.04741 0.00000
16 2S 0.49606 0.00000 0.22656 0.65991 0.00000
17 3S -0.60123 0.00000 -4.85948 -1.56648 0.00000
18 4PX 0.28751 0.00000 0.34889 0.18250 0.00000
19 4PY -0.12309 0.00000 0.68453 -0.24782 0.00000
20 4PZ 0.00000 -0.07116 0.00000 0.00000 -0.11228
21 5PX 0.29421 0.00000 1.54562 0.86703 0.00000
22 5PY 0.81551 0.00000 1.60392 -0.24790 0.00000
23 5PZ 0.00000 0.02628 0.00000 0.00000 -0.10089
24 6D 0 0.40861 0.00000 0.77840 0.22973 0.00000
25 6D+1 0.00000 0.46312 0.00000 0.00000 0.25369
26 6D-1 0.00000 0.58283 0.00000 0.00000 -0.30527
27 6D+2 -0.34439 0.00000 0.34384 0.37807 0.00000
28 6D-2 -0.12070 0.00000 -0.14204 -0.29831 0.00000
29 3 C 1S 0.02512 0.00000 -0.10115 0.04248 0.00000
30 2S 0.15621 0.00000 -0.53387 0.48534 0.00000
31 3S -0.43479 0.00000 5.13983 -0.86560 0.00000
32 4PX -0.05274 0.00000 0.11374 0.24246 0.00000
33 4PY 0.18688 0.00000 0.69314 0.17467 0.00000
34 4PZ 0.00000 0.01978 0.00000 0.00000 -0.11062
35 5PX 1.38853 0.00000 -0.44298 0.43520 0.00000
36 5PY -0.72223 0.00000 2.86081 0.07807 0.00000
37 5PZ 0.00000 -0.10002 0.00000 0.00000 -0.12619
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39 6D+1 0.00000 0.04603 0.00000 0.00000 0.32393
40 6D-1 0.00000 0.84496 0.00000 0.00000 -0.00863
41 6D+2 -0.26515 0.00000 -0.25930 0.41248 0.00000
42 6D-2 -0.17840 0.00000 0.29671 -0.38730 0.00000
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47 4PY 0.21956 0.00000 -0.30238 -0.00566 0.00000
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61 4PY -0.37739 0.00000 0.15529 -0.07996 0.00000
62 4PZ 0.00000 -0.05171 0.00000 0.00000 0.01248
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69 6D+2 0.00994 0.00000 -0.05308 0.12550 0.00000
70 6D-2 0.20250 0.00000 -0.07274 0.10141 0.00000
71 6 H 1S 0.01003 0.00000 -0.03283 -0.21181 0.00000
72 2S 0.36525 0.00000 -0.08506 -0.12918 0.00000
73 3PX 0.16408 0.00000 -0.07716 -0.31099 0.00000
74 3PY -0.04971 0.00000 0.02380 0.25583 0.00000
75 3PZ 0.00000 -0.10884 0.00000 0.00000 0.00000
76 7 H 1S 0.31560 0.00000 -0.17338 0.05309 0.00000
77 2S -0.01953 0.00000 -0.11446 0.19866 0.00000
78 3PX 0.13080 0.00000 -0.20368 -0.20679 0.00000
79 3PY 0.33773 0.00000 -0.17862 -0.37082 0.00000
80 3PZ 0.00000 -0.31021 0.00000 0.00000 0.00943
81 8 H 1S 0.12456 0.00000 0.13998 -0.05446 0.00000
82 2S -0.38629 0.00000 -0.47534 -0.24607 0.00000
83 3PX 0.40451 0.00000 0.23444 0.08633 0.00000
84 3PY -0.03152 0.00000 -0.03451 0.54754 0.00000
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88 3PX -0.13367 0.00000 -0.23633 -0.37622 0.00000
89 3PY 0.15154 0.00000 0.19226 -0.36928 0.00000
90 3PZ 0.00000 0.60805 0.00000 0.00000 -0.01443
76 77 78 79 80
V V V V V
Eigenvalues -- 2.47534 2.58093 2.60880 2.65712 2.75031
1 1 C 1S 0.00495 -0.02149 0.00637 0.00000 0.00000
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3 3S -1.14273 0.36408 -0.12359 0.00000 0.00000
4 4PX -0.71187 -0.15760 -0.54792 0.00000 0.00000
5 4PY -0.08848 0.19074 0.42894 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.09398 -0.05997
7 5PX -0.78672 0.26894 -0.27186 0.00000 0.00000
8 5PY -0.40705 1.24805 -0.42880 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.16524 -0.09218
10 6D 0 0.12419 -0.12871 0.06015 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.17343 -0.56091
12 6D-1 0.00000 0.00000 0.00000 0.45554 -0.34277
13 6D+2 -0.14692 -0.47323 0.73437 0.00000 0.00000
14 6D-2 -0.33548 -0.62228 0.32477 0.00000 0.00000
15 2 C 1S -0.02060 0.03129 -0.00015 0.00000 0.00000
16 2S -0.03130 -0.50961 0.19561 0.00000 0.00000
17 3S 0.58095 -1.71932 1.30877 0.00000 0.00000
18 4PX 0.52472 0.25615 -0.11597 0.00000 0.00000
19 4PY -0.06818 -0.17593 0.18629 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.08048 -0.05441
21 5PX 0.31077 0.84688 -0.71169 0.00000 0.00000
22 5PY -0.10257 -0.85612 0.25704 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.13636 -0.02787
24 6D 0 -0.16272 0.44488 -0.00059 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.58741 0.08466
26 6D-1 0.00000 0.00000 0.00000 -0.24040 0.32759
27 6D+2 -0.58955 0.24628 0.06744 0.00000 0.00000
28 6D-2 0.38513 0.30252 -0.04887 0.00000 0.00000
29 3 C 1S 0.00582 -0.01647 0.00202 0.00000 0.00000
30 2S -0.25990 0.44970 0.04125 0.00000 0.00000
31 3S -0.33689 1.09446 -0.80860 0.00000 0.00000
32 4PX -0.08569 0.23888 0.63560 0.00000 0.00000
33 4PY -0.28521 -0.20514 -0.42023 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 -0.12747 -0.02729
35 5PX -0.00724 -0.65199 0.80036 0.00000 0.00000
36 5PY -0.33300 -0.37782 -0.50855 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 -0.21851 -0.04770
38 6D 0 0.17576 -0.32460 -0.03974 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.44709 0.46989
40 6D-1 0.00000 0.00000 0.00000 -0.58164 0.19906
41 6D+2 -0.18802 0.02176 -0.41839 0.00000 0.00000
42 6D-2 -0.06438 0.29950 -0.06932 0.00000 0.00000
43 4 N 1S -0.04148 -0.03066 0.00949 0.00000 0.00000
44 2S -0.72357 0.25389 0.28917 0.00000 0.00000
45 3S 1.74976 0.86806 -0.52876 0.00000 0.00000
46 4PX 0.04706 -0.21644 0.16664 0.00000 0.00000
47 4PY -0.53786 -0.16766 0.19424 0.00000 0.00000
48 4PZ 0.00000 0.00000 0.00000 -0.03479 0.01480
49 5PX -0.76439 2.02588 -1.01714 0.00000 0.00000
50 5PY -1.49018 -0.36993 1.04618 0.00000 0.00000
51 5PZ 0.00000 0.00000 0.00000 -0.03659 0.11860
52 6D 0 -0.45528 -0.29351 0.03172 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 -0.06363 -0.55944
54 6D-1 0.00000 0.00000 0.00000 0.38124 -0.66241
55 6D+2 -0.00037 0.16074 0.06469 0.00000 0.00000
56 6D-2 0.11997 -0.36631 0.11626 0.00000 0.00000
57 5 N 1S -0.00799 -0.00511 -0.04508 0.00000 0.00000
58 2S 0.08487 -0.62640 -0.13129 0.00000 0.00000
59 3S 0.16240 0.44056 1.64263 0.00000 0.00000
60 4PX 0.12429 0.06699 -0.06391 0.00000 0.00000
61 4PY -0.04065 -0.38686 0.29966 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.02428 -0.00389
63 5PX 0.07321 -0.90633 1.00032 0.00000 0.00000
64 5PY 0.13186 0.88799 0.40041 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.48752 0.16068
66 6D 0 -0.07394 -0.07833 -0.66600 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.41688 0.71409
68 6D-1 0.00000 0.00000 0.00000 0.78274 -0.09868
69 6D+2 0.02100 -0.12696 -0.00692 0.00000 0.00000
70 6D-2 -0.04275 0.17623 0.23884 0.00000 0.00000
71 6 H 1S -0.19589 -0.27283 -0.44904 0.00000 0.00000
72 2S -0.28959 -0.15263 -0.13083 0.00000 0.00000
73 3PX -0.42366 -0.46579 -0.38878 0.00000 0.00000
74 3PY 0.11808 -0.49100 0.64093 0.00000 0.00000
75 3PZ 0.00000 0.00000 0.00000 -0.12404 -0.20892
76 7 H 1S 0.45955 -0.03874 -0.45364 0.00000 0.00000
77 2S 0.61101 0.01186 -0.31915 0.00000 0.00000
78 3PX 0.13081 -0.18133 0.11993 0.00000 0.00000
79 3PY -0.72554 0.11932 0.34274 0.00000 0.00000
80 3PZ 0.00000 0.00000 0.00000 -0.18732 0.30780
81 8 H 1S -0.28042 0.13435 -0.07632 0.00000 0.00000
82 2S -0.33441 0.10809 0.07532 0.00000 0.00000
83 3PX 0.54600 -0.26130 0.10406 0.00000 0.00000
84 3PY -0.10485 0.04804 0.00133 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.34046 -0.10245
86 9 H 1S -0.05308 -0.34986 -0.55008 0.00000 0.00000
87 2S -0.09696 -0.35597 -0.37815 0.00000 0.00000
88 3PX 0.16155 0.41065 0.43002 0.00000 0.00000
89 3PY 0.08997 -0.42079 -0.48163 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 -0.36913 -0.01991
81 82 83 84 85
V V V V V
Eigenvalues -- 2.77541 2.78240 2.86126 2.92677 3.03505
1 1 C 1S -0.00102 0.00000 -0.01774 0.05185 0.01790
2 2S -0.06466 0.00000 -0.38928 -0.58918 -0.43319
3 3S -0.12525 0.00000 -1.03557 -2.35057 -0.81744
4 4PX 0.18929 0.00000 0.15555 0.38714 0.53943
5 4PY 0.51267 0.00000 0.16101 -0.35533 0.01967
6 4PZ 0.00000 0.12995 0.00000 0.00000 0.00000
7 5PX 0.40768 0.00000 -0.39180 -0.48960 0.26939
8 5PY 0.66056 0.00000 0.18664 -0.20654 0.27188
9 5PZ 0.00000 0.12035 0.00000 0.00000 0.00000
10 6D 0 0.04975 0.00000 0.07722 0.73722 0.30552
11 6D+1 0.00000 0.35781 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.54940 0.00000 0.00000 0.00000
13 6D+2 0.11539 0.00000 -0.11911 -0.13876 -0.56694
14 6D-2 0.05843 0.00000 0.38202 0.18808 0.66330
15 2 C 1S -0.05554 0.00000 -0.00393 0.01553 -0.01760
16 2S -0.28054 0.00000 -0.71481 -0.16875 0.24505
17 3S 2.83233 0.00000 0.07895 -0.90206 0.24310
18 4PX 0.55590 0.00000 -0.59305 0.46248 0.05617
19 4PY 0.48440 0.00000 -0.20622 -0.24010 0.13679
20 4PZ 0.00000 0.07247 0.00000 0.00000 0.00000
21 5PX -0.47325 0.00000 -0.56802 0.51508 0.00206
22 5PY -1.00969 0.00000 -0.33299 -0.05555 0.32376
23 5PZ 0.00000 0.02605 0.00000 0.00000 0.00000
24 6D 0 -0.42525 0.00000 0.26956 0.11835 -0.18746
25 6D+1 0.00000 -0.46934 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.19163 0.00000 0.00000 0.00000
27 6D+2 0.56125 0.00000 -0.47689 0.27910 0.06326
28 6D-2 -0.57528 0.00000 -0.62681 0.18081 0.00871
29 3 C 1S 0.04911 0.00000 0.02070 0.00786 -0.04720
30 2S 0.50568 0.00000 -0.35995 -0.15837 0.33721
31 3S -2.24077 0.00000 -1.63860 -0.01010 1.56530
32 4PX 0.05378 0.00000 0.02614 0.50471 0.12256
33 4PY 0.39936 0.00000 0.39431 -0.00568 -0.66305
34 4PZ 0.00000 -0.03077 0.00000 0.00000 0.00000
35 5PX -0.44131 0.00000 0.30455 0.20168 -0.06831
36 5PY -1.18934 0.00000 -0.37245 0.30359 -0.20027
37 5PZ 0.00000 0.01400 0.00000 0.00000 0.00000
38 6D 0 0.28204 0.00000 0.26125 0.05671 -0.51875
39 6D+1 0.00000 0.25867 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.00626 0.00000 0.00000 0.00000
41 6D+2 -0.87976 0.00000 -0.28250 -0.08918 -0.10696
42 6D-2 0.23620 0.00000 0.37422 -0.20426 -0.64157
43 4 N 1S 0.02969 0.00000 0.01270 -0.07127 0.04178
44 2S 0.04786 0.00000 -0.50650 -0.62229 0.01586
45 3S -1.30058 0.00000 -0.30589 2.89368 -1.48007
46 4PX -0.29792 0.00000 -0.02650 -0.00589 0.09121
47 4PY 0.18992 0.00000 -0.37459 0.06356 -0.41147
48 4PZ 0.00000 -0.00405 0.00000 0.00000 0.00000
49 5PX 0.45575 0.00000 -0.11745 -0.13742 -0.03622
50 5PY 0.71054 0.00000 -0.74312 -0.75577 -0.30345
51 5PZ 0.00000 -0.07151 0.00000 0.00000 0.00000
52 6D 0 0.20917 0.00000 0.25645 -0.66246 0.51207
53 6D+1 0.00000 -0.40489 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.77040 0.00000 0.00000 0.00000
55 6D+2 -0.09592 0.00000 0.24316 0.35983 0.21089
56 6D-2 -0.19470 0.00000 -0.20939 -0.08551 0.25468
57 5 N 1S -0.02939 0.00000 -0.04816 -0.03403 0.00317
58 2S 0.15565 0.00000 -0.57153 -0.17857 -0.06014
59 3S 1.02762 0.00000 2.16979 1.40476 -0.06787
60 4PX 0.42454 0.00000 0.07586 0.00670 0.05036
61 4PY 0.01875 0.00000 0.00448 0.18526 -0.05674
62 4PZ 0.00000 -0.02971 0.00000 0.00000 0.00000
63 5PX -0.43363 0.00000 0.69852 0.45618 -0.48232
64 5PY 0.80144 0.00000 0.72678 0.15025 0.38693
65 5PZ 0.00000 -0.19602 0.00000 0.00000 0.00000
66 6D 0 -0.27100 0.00000 -0.47816 -0.35793 0.01528
67 6D+1 0.00000 0.32019 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.65816 0.00000 0.00000 0.00000
69 6D+2 -0.16773 0.00000 -0.00221 0.35803 -0.52036
70 6D-2 -0.20092 0.00000 0.34532 -0.26368 0.06618
71 6 H 1S 0.04951 0.00000 0.35502 0.98373 0.99538
72 2S 0.09893 0.00000 -0.00946 0.35561 0.23551
73 3PX -0.01870 0.00000 0.34656 0.94192 0.73151
74 3PY -0.13350 0.00000 -0.03263 -0.23879 -0.26719
75 3PZ 0.00000 0.24884 0.00000 0.00000 0.00000
76 7 H 1S -0.10387 0.00000 0.85440 -0.24399 0.88963
77 2S -0.14299 0.00000 0.34301 0.06135 0.21017
78 3PX 0.07372 0.00000 0.16172 0.03876 -0.13462
79 3PY 0.05428 0.00000 -0.75168 0.16877 -0.69180
80 3PZ 0.00000 -0.39231 0.00000 0.00000 0.00000
81 8 H 1S -0.59421 0.00000 1.07299 -0.20159 -0.26410
82 2S -0.11008 0.00000 0.40038 -0.11072 -0.13101
83 3PX 0.43274 0.00000 -0.92322 0.07272 0.23647
84 3PY 0.72821 0.00000 -0.27483 0.22816 0.05558
85 3PZ 0.00000 0.19388 0.00000 0.00000 0.00000
86 9 H 1S 0.15554 0.00000 0.52088 -0.12927 -1.09734
87 2S -0.02856 0.00000 0.10828 0.03637 -0.35811
88 3PX 0.38062 0.00000 -0.11043 -0.04415 0.42948
89 3PY 0.47731 0.00000 0.58636 -0.20764 -0.78344
90 3PZ 0.00000 -0.07396 0.00000 0.00000 0.00000
86 87 88 89 90
V V V V V
Eigenvalues -- 3.05682 3.13328 3.20775 3.52899 3.79953
1 1 C 1S -0.00322 0.00733 0.00397 0.00624 0.02491
2 2S -0.00901 -0.82599 -0.18284 -0.32352 -0.14811
3 3S -0.43295 -1.17350 -0.80013 -0.70029 -1.05892
4 4PX 0.38067 -0.55276 0.02392 0.12992 0.22531
5 4PY 0.43995 0.39106 0.55723 -0.25371 -0.04028
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.09675 -0.18306 -0.05031 -0.04632 -0.03185
8 5PY 0.23869 0.44137 0.47324 -0.05106 -0.30925
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.09826 0.19393 0.10280 0.20812 0.31136
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 -0.19611 0.10012 0.72998 -0.76998 -0.71622
14 6D-2 0.02931 -0.43239 0.69468 0.59771 0.50627
15 2 C 1S -0.02846 0.01614 0.03191 -0.03748 0.03649
16 2S 0.46962 0.36288 -0.12440 0.10932 -0.25944
17 3S 2.97689 -0.10731 -1.02358 0.75525 -1.90243
18 4PX 0.12256 -0.43009 0.24877 0.29040 -0.24328
19 4PY -0.17795 -0.11224 -0.38130 0.28349 -0.06431
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -1.32522 -0.02766 0.82506 0.45747 0.08746
22 5PY -0.30146 0.03535 -0.09237 -0.41532 0.05946
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.48345 0.10328 0.15827 -0.34047 0.47131
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 -0.34137 0.17508 -0.24309 0.78803 -0.96593
28 6D-2 0.81937 -0.31558 0.54765 0.71507 -0.83838
29 3 C 1S 0.01651 0.02291 -0.03313 0.00817 -0.03842
30 2S -0.76344 0.17291 0.05347 -0.27277 0.10702
31 3S -2.92456 -0.38598 1.33395 -1.00354 1.36171
32 4PX 0.03218 -0.23455 -0.57137 -0.21479 0.04903
33 4PY -0.26459 0.33307 -0.08094 0.31805 -0.15480
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.86341 -0.07292 -0.87222 -0.62647 -0.02771
36 5PY -0.93375 -0.25908 0.30685 -0.00971 0.45930
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.42742 0.20776 -0.11220 0.28686 -0.35426
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.55386 0.50265 0.65059 0.61980 -0.59562
42 6D-2 -0.13133 -0.04552 0.03846 1.26145 -0.68436
43 4 N 1S 0.04482 -0.01867 -0.03193 -0.03033 -0.05222
44 2S 0.90471 -0.04840 -0.39466 -0.22578 -0.07659
45 3S -2.06151 0.66835 1.31391 1.14349 2.07254
46 4PX 0.14553 -0.25700 0.35490 0.10509 -0.00819
47 4PY -0.12955 0.07154 0.15662 0.21615 0.37983
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -0.36457 -0.30049 0.39208 0.37954 -0.10614
50 5PY 0.88542 -0.15268 -0.36934 -0.07543 0.43634
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 0.31250 -0.18704 -0.23556 -0.24489 -0.50151
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.34860 0.00563 0.14436 -0.27143 -1.39259
56 6D-2 -0.42020 0.83569 -0.88571 0.31315 -0.06662
57 5 N 1S -0.06468 -0.04177 0.01876 -0.00344 -0.00482
58 2S -1.00340 -0.59964 0.38555 -0.18712 0.01161
59 3S 2.81365 1.59282 -0.56129 -0.03069 -0.08957
60 4PX -0.08564 -0.13547 -0.25310 0.02896 0.14309
61 4PY -0.05175 -0.01313 0.36399 0.05234 -0.05634
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.83725 -0.46339 -1.05024 0.06303 0.10343
64 5PY 0.51808 0.97249 0.57848 0.42523 0.02352
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.51500 -0.36421 0.08618 -0.02112 -0.05977
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.12361 -0.64523 -1.01118 -0.31394 -0.11331
70 6D-2 -0.20107 -0.54167 -0.18569 0.95455 0.09089
71 6 H 1S 0.25500 -0.12348 0.01101 0.80152 0.83895
72 2S 0.12321 -0.03464 0.00089 0.10849 0.20810
73 3PX 0.11921 -0.18234 0.12632 0.50257 0.44510
74 3PY -0.29312 -0.15087 0.37702 -0.12799 -0.21169
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S -0.15461 -0.15844 -0.11652 -0.43926 -1.52343
77 2S -0.17197 -0.07292 -0.00441 -0.00911 -0.18743
78 3PX 0.21724 -0.24481 0.29599 -0.25950 0.02163
79 3PY 0.12222 0.15335 0.10693 0.29605 0.94684
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S -0.57317 0.21080 -0.07654 -1.00844 1.21017
82 2S 0.12931 0.11884 -0.15188 -0.21956 0.21738
83 3PX 0.67633 -0.26057 0.03016 0.57247 -0.63881
84 3PY -0.20350 0.05617 -0.16690 0.25149 -0.30790
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.39458 0.33134 0.20061 1.22102 -0.76286
87 2S -0.12077 0.08817 0.16138 0.25709 0.00993
88 3PX -0.49204 -0.39119 -0.19163 -0.30629 0.34074
89 3PY 0.16399 0.17238 0.03008 0.66594 -0.35580
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.05997
2 2S -0.11377 0.31594
3 3S -0.09010 0.18260 0.13191
4 4PX 0.00646 -0.00127 -0.04598 0.37923
5 4PY 0.00863 -0.02887 -0.00396 -0.03669 0.38994
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00483 0.00178 0.00274 0.10886 -0.01859
8 5PY -0.00451 0.00571 -0.00045 -0.03607 0.08457
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00385 -0.01209 -0.00488 -0.00905 0.00052
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 0.00244 -0.00340 -0.00337 -0.00676 0.02587
14 6D-2 0.00031 -0.00311 0.00112 0.02441 0.02929
15 2 C 1S -0.00467 0.01093 0.01903 0.01498 -0.00222
16 2S 0.01002 -0.02266 -0.02826 -0.03672 0.00457
17 3S 0.01220 -0.02438 -0.00749 -0.05244 0.03318
18 4PX -0.01382 0.03629 0.04999 0.05118 0.01326
19 4PY -0.00241 0.00976 0.03180 -0.00685 -0.02433
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.01272 0.02195 0.01721 0.03786 0.01568
22 5PY -0.01002 0.01994 0.01541 0.00000 -0.00593
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00030 0.00027 0.00197 -0.00160 0.00099
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 -0.00171 0.00503 0.00303 0.01412 0.01079
28 6D-2 -0.00047 0.00145 -0.00123 0.00370 0.00687
29 3 C 1S -0.00405 0.00879 0.02930 0.00970 -0.00853
30 2S 0.00902 -0.01809 -0.05127 -0.02406 0.02038
31 3S 0.00910 -0.02335 -0.03589 -0.03597 0.04178
32 4PX -0.01020 0.02409 0.05586 0.00654 -0.05587
33 4PY 0.00796 -0.02321 -0.05501 -0.02339 -0.00353
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.01506 0.03370 0.02685 0.01795 -0.05577
36 5PY 0.01146 -0.02616 -0.03195 -0.00675 0.01041
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 -0.00006 0.00009 0.00329 -0.00347 0.00119
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 -0.00025 0.00072 -0.00231 0.00500 0.00346
42 6D-2 0.00440 -0.01103 -0.00456 -0.00831 0.02254
43 4 N 1S 0.01312 -0.02137 0.00900 -0.04935 -0.03967
44 2S -0.02456 0.04164 -0.00759 0.10503 0.08330
45 3S -0.01923 0.01284 -0.02109 0.11852 0.08607
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73 3PX 0.00000 -0.00023 0.00000 0.00000 0.00085
74 3PY 0.00000 0.00002 0.00000 0.00000 0.00010
75 3PZ 0.00464 0.00000 -0.00066 -0.00023 0.00000
76 7 H 1S 0.00000 -0.00185 0.00000 0.00000 -0.01356
77 2S 0.00000 -0.00001 0.00000 0.00000 -0.00460
78 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00002
79 3PY 0.00000 0.00042 0.00000 0.00000 0.00110
80 3PZ 0.02064 0.00000 -0.00015 -0.00044 0.00000
81 8 H 1S 0.00000 -0.00144 0.00000 0.00000 0.01048
82 2S 0.00000 -0.00004 0.00000 0.00000 0.00349
83 3PX 0.00000 0.00025 0.00000 0.00000 -0.00083
84 3PY 0.00000 0.00003 0.00000 0.00000 0.00010
85 3PZ 0.00296 0.00000 0.00076 -0.00027 0.00000
86 9 H 1S 0.00000 0.00161 0.00000 0.00000 0.00128
87 2S 0.00000 0.00063 0.00000 0.00000 0.00049
88 3PX 0.00000 -0.00006 0.00000 0.00000 -0.00022
89 3PY 0.00000 0.00010 0.00000 0.00000 -0.00001
90 3PZ -0.00485 0.00000 0.00054 -0.00018 0.00000
56 57 58 59 60
56 6D-2 0.00164
57 5 N 1S -0.00117 2.07711
58 2S 0.00194 -0.14991 0.38775
59 3S 0.00010 -0.20494 0.39509 0.41804
60 4PX 0.00127 0.02607 -0.06221 -0.08581 0.47460
61 4PY 0.00715 0.03760 -0.08885 -0.16715 0.08686
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00190 0.02485 -0.07032 -0.09593 0.29201
64 5PY 0.00357 0.03750 -0.10138 -0.15369 0.13331
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00023 0.00132 -0.00278 0.00051 -0.01425
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 -0.00085 -0.00098 0.00172 0.00521 0.02356
70 6D-2 0.00021 0.00284 -0.00659 -0.00775 0.01884
71 6 H 1S -0.00311 0.01731 -0.04244 -0.03903 0.04353
72 2S -0.00196 0.00641 -0.01233 -0.00792 0.01499
73 3PX 0.00017 0.00040 -0.00092 -0.00031 -0.00372
74 3PY 0.00002 0.00194 -0.00271 -0.00183 0.00070
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S -0.00069 -0.00542 0.00944 0.01864 0.01818
77 2S -0.00027 -0.00068 0.00010 -0.00132 0.00741
78 3PX -0.00063 0.00043 -0.00122 -0.00154 0.00168
79 3PY 0.00001 0.00038 -0.00076 -0.00266 -0.00136
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00393 -0.00455 0.00965 0.01864 0.03673
82 2S 0.00251 -0.00072 -0.00126 -0.00198 0.03538
83 3PX 0.00015 -0.00015 0.00007 -0.00111 0.00148
84 3PY -0.00002 0.00052 -0.00077 -0.00149 0.00015
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00265 0.01602 -0.03705 -0.05620 -0.03309
87 2S 0.00085 0.00679 -0.01179 -0.01828 -0.02439
88 3PX -0.00028 0.00178 -0.00236 -0.00122 -0.00748
89 3PY -0.00004 0.00049 -0.00107 -0.00106 -0.00563
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 4PY 0.52801
62 4PZ 0.00000 0.39757
63 5PX 0.13129 0.00000 0.19428
64 5PY 0.34960 0.00000 0.13458 0.24908
65 5PZ 0.00000 0.29677 0.00000 0.00000 0.22357
66 6D 0 -0.01841 0.00000 -0.01079 -0.01346 0.00000
67 6D+1 0.00000 0.01233 0.00000 0.00000 0.00879
68 6D-1 0.00000 0.02685 0.00000 0.00000 0.01992
69 6D+2 -0.02685 0.00000 0.00972 -0.01274 0.00000
70 6D-2 0.00793 0.00000 0.01162 0.00767 0.00000
71 6 H 1S -0.02609 0.00000 0.03516 0.00768 0.00000
72 2S -0.03050 0.00000 0.00838 -0.01126 0.00000
73 3PX -0.00441 0.00000 -0.00186 -0.00247 0.00000
74 3PY -0.00745 0.00000 -0.00096 -0.00489 0.00000
75 3PZ 0.00000 0.00970 0.00000 0.00000 0.00704
76 7 H 1S 0.05608 0.00000 0.01788 0.04488 0.00000
77 2S 0.03771 0.00000 0.00877 0.02616 0.00000
78 3PX 0.00275 0.00000 0.00162 0.00269 0.00000
79 3PY -0.00030 0.00000 -0.00088 -0.00117 0.00000
80 3PZ 0.00000 -0.00618 0.00000 0.00000 -0.00571
81 8 H 1S 0.01888 0.00000 0.02908 0.01823 0.00000
82 2S 0.01947 0.00000 0.02592 0.01778 0.00000
83 3PX -0.00059 0.00000 0.00044 -0.00052 0.00000
84 3PY -0.00020 0.00000 0.00026 -0.00007 0.00000
85 3PZ 0.00000 -0.00232 0.00000 0.00000 -0.00258
86 9 H 1S 0.03717 0.00000 -0.00210 0.02954 0.00000
87 2S 0.01453 0.00000 -0.00781 0.00901 0.00000
88 3PX -0.00165 0.00000 -0.00501 -0.00234 0.00000
89 3PY -0.00524 0.00000 -0.00365 -0.00355 0.00000
90 3PZ 0.00000 0.00555 0.00000 0.00000 0.00370
66 67 68 69 70
66 6D 0 0.00112
67 6D+1 0.00000 0.00111
68 6D-1 0.00000 0.00043 0.00212
69 6D+2 0.00018 0.00000 0.00000 0.00335
70 6D-2 -0.00055 0.00000 0.00000 0.00057 0.00140
71 6 H 1S -0.00201 0.00000 0.00000 0.00679 -0.00654
72 2S 0.00024 0.00000 0.00000 0.00365 -0.00196
73 3PX 0.00006 0.00000 0.00000 0.00009 -0.00079
74 3PY 0.00034 0.00000 0.00000 0.00035 0.00027
75 3PZ 0.00000 -0.00002 0.00092 0.00000 0.00000
76 7 H 1S -0.00127 0.00000 0.00000 -0.00012 0.00288
77 2S -0.00120 0.00000 0.00000 -0.00084 0.00154
78 3PX -0.00017 0.00000 0.00000 0.00014 -0.00016
79 3PY -0.00009 0.00000 0.00000 -0.00013 -0.00016
80 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00000
81 8 H 1S 0.00004 0.00000 0.00000 -0.00164 0.00110
82 2S -0.00083 0.00000 0.00000 -0.00030 0.00131
83 3PX -0.00012 0.00000 0.00000 0.00023 0.00015
84 3PY -0.00002 0.00000 0.00000 -0.00005 -0.00018
85 3PZ 0.00000 0.00047 -0.00036 0.00000 0.00000
86 9 H 1S -0.00240 0.00000 0.00000 -0.00194 -0.00940
87 2S -0.00034 0.00000 0.00000 -0.00194 -0.00370
88 3PX 0.00041 0.00000 0.00000 -0.00043 0.00016
89 3PY 0.00010 0.00000 0.00000 0.00028 -0.00071
90 3PZ 0.00000 0.00073 0.00009 0.00000 0.00000
71 72 73 74 75
71 6 H 1S 0.38177
72 2S 0.10869 0.03360
73 3PX 0.02999 0.00806 0.00267
74 3PY -0.00983 -0.00241 -0.00076 0.00054
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047
76 7 H 1S -0.01300 -0.00946 -0.00045 -0.00467 0.00000
77 2S -0.00723 -0.00378 -0.00093 -0.00146 0.00000
78 3PX 0.00392 0.00141 0.00009 -0.00017 0.00000
79 3PY 0.00078 0.00091 -0.00018 0.00038 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026
81 8 H 1S -0.01246 -0.01255 0.00040 -0.00060 0.00000
82 2S -0.00951 -0.00520 -0.00066 -0.00005 0.00000
83 3PX -0.00006 0.00073 -0.00012 0.00007 0.00000
84 3PY 0.00004 0.00041 -0.00004 0.00010 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018
86 9 H 1S -0.01059 -0.01508 0.00117 -0.00069 0.00000
87 2S -0.01415 -0.00736 -0.00039 0.00001 0.00000
88 3PX -0.00057 0.00036 -0.00005 0.00007 0.00000
89 3PY 0.00044 -0.00063 0.00024 0.00001 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009
76 77 78 79 80
76 7 H 1S 0.37900
77 2S 0.08599 0.02366
78 3PX 0.00044 0.00014 0.00040
79 3PY -0.04305 -0.00851 -0.00002 0.00530
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00111
81 8 H 1S -0.01724 -0.00999 -0.00355 0.00046 0.00000
82 2S -0.01186 -0.00399 -0.00134 0.00113 0.00000
83 3PX 0.00044 0.00085 0.00009 0.00017 0.00000
84 3PY -0.00483 -0.00154 0.00018 0.00041 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019
86 9 H 1S -0.01728 -0.01067 0.00138 0.00041 0.00000
87 2S -0.00930 -0.00533 0.00062 0.00026 0.00000
88 3PX 0.00048 0.00044 -0.00003 0.00001 0.00000
89 3PY -0.00061 -0.00048 0.00002 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00023
81 82 83 84 85
81 8 H 1S 0.37744
82 2S 0.11789 0.04029
83 3PX -0.02928 -0.00836 0.00253
84 3PY -0.01059 -0.00289 0.00083 0.00059
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058
86 9 H 1S -0.00885 -0.00445 -0.00094 0.00190 0.00000
87 2S -0.00598 -0.00206 -0.00018 0.00125 0.00000
88 3PX -0.00215 -0.00112 0.00010 -0.00004 0.00000
89 3PY -0.00167 -0.00137 -0.00006 -0.00006 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00042
86 87 88 89 90
86 9 H 1S 0.38374
87 2S 0.12214 0.04105
88 3PX -0.01635 -0.00489 0.00096
89 3PY 0.02660 0.00793 -0.00108 0.00219
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05997
2 2S -0.02345 0.31594
3 3S -0.01618 0.14616 0.13191
4 4PX 0.00000 0.00000 0.00000 0.37923
5 4PY 0.00000 0.00000 0.00000 0.00000 0.38994
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.05778 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04489
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 0.00000 0.00024 0.00001 0.00000
16 2S 0.00000 -0.00030 -0.00280 -0.00092 0.00000
17 3S 0.00015 -0.00241 -0.00188 -0.00542 0.00002
18 4PX 0.00001 -0.00091 -0.00517 -0.00233 0.00000
19 4PY 0.00000 0.00000 -0.00002 0.00000 -0.00013
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00054 -0.00573 -0.00743 -0.00785 -0.00003
22 5PY 0.00000 -0.00004 -0.00005 0.00000 -0.00039
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 -0.00001 -0.00010 0.00007 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 0.00024 0.00026 0.00112 0.00001
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00014
29 3 C 1S 0.00000 0.00000 0.00043 0.00000 0.00000
30 2S 0.00000 -0.00031 -0.00575 -0.00062 -0.00039
31 3S 0.00013 -0.00262 -0.00976 -0.00331 -0.00282
32 4PX 0.00001 -0.00062 -0.00514 -0.00023 -0.00170
33 4PY 0.00000 -0.00044 -0.00372 -0.00071 0.00005
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00059 -0.00776 -0.00981 -0.00206 -0.00773
36 5PY 0.00033 -0.00442 -0.00858 -0.00094 -0.00029
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.00000 -0.00017 0.00015 0.00004
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.00001 -0.00006 0.00004 -0.00013
42 6D-2 -0.00001 0.00062 0.00040 0.00065 0.00107
43 4 N 1S 0.00000 -0.00031 0.00046 -0.00125 -0.00076
44 2S -0.00019 0.00613 -0.00220 0.01925 0.01151
45 3S -0.00106 0.00416 -0.01112 0.02687 0.01471
46 4PX -0.00074 0.01788 0.00860 0.02866 0.02914
47 4PY -0.00036 0.00938 0.00492 0.02128 0.00502
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5PX -0.00273 0.02170 0.01062 0.00891 0.02585
50 5PY -0.00176 0.01237 0.00547 0.01526 -0.00250
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 6D 0 -0.00007 0.00049 0.00004 0.00022 0.00014
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 -0.00002 0.00024 0.00010 0.00019 0.00229
56 6D-2 -0.00023 0.00234 0.00052 0.00273 0.00031
57 5 N 1S 0.00000 -0.00041 0.00008 -0.00013 -0.00211
58 2S -0.00024 0.00628 0.00180 0.00188 0.02774
59 3S -0.00085 0.00053 -0.00471 0.00049 0.02019
60 4PX -0.00012 0.00201 0.00379 0.00051 0.00945
61 4PY -0.00171 0.04005 0.01269 0.00910 0.08158
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00007 -0.00139 0.00438 0.00125 0.00236
64 5PY -0.00608 0.05935 0.01817 0.00470 0.03664
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.00012 0.00096 0.00006 0.00007 0.00125
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 -0.00033 0.00311 0.00074 0.00175 0.00366
70 6D-2 -0.00004 0.00037 0.00025 0.00119 0.00050
71 6 H 1S -0.00485 0.06060 0.06205 0.11674 0.01656
72 2S -0.00107 0.01394 0.02098 0.01948 0.00310
73 3PX -0.00105 0.00721 0.00323 0.00695 0.00250
74 3PY -0.00015 0.00107 0.00043 0.00193 0.00091
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S 0.00001 -0.00081 -0.00529 -0.00074 -0.00185
77 2S 0.00008 -0.00145 -0.00431 -0.00070 -0.00383
78 3PX 0.00000 0.00002 0.00006 0.00006 0.00011
79 3PY 0.00000 -0.00007 -0.00040 -0.00006 -0.00001
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 0.00000 0.00028 0.00001 0.00000
82 2S 0.00000 0.00016 0.00070 0.00046 0.00001
83 3PX 0.00000 0.00000 0.00002 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00000 0.00000 0.00040 0.00000 0.00001
87 2S 0.00000 0.00014 0.00107 0.00024 0.00036
88 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
89 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.32723
7 5PX 0.00000 0.04472
8 5PY 0.00000 0.00000 0.03164
9 5PZ 0.12829 0.00000 0.00000 0.18851
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00083
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 0.00090 0.00000 0.00000 0.00000
16 2S 0.00000 -0.00887 0.00002 0.00000 -0.00002
17 3S 0.00000 -0.00763 0.00002 0.00000 -0.00007
18 4PX 0.00000 -0.00879 -0.00002 0.00000 0.00005
19 4PY 0.00000 0.00000 0.00078 0.00000 0.00000
20 4PZ -0.00072 0.00000 0.00000 -0.01014 0.00000
21 5PX 0.00000 -0.00774 -0.00002 0.00000 -0.00006
22 5PY 0.00000 0.00002 0.00300 0.00000 0.00000
23 5PZ -0.01010 0.00000 0.00000 -0.04110 0.00000
24 6D 0 0.00000 -0.00010 0.00000 0.00000 0.00000
25 6D+1 0.00008 0.00000 0.00000 -0.00008 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
27 6D+2 0.00000 0.00050 0.00001 0.00000 0.00003
28 6D-2 0.00000 0.00000 -0.00033 0.00000 0.00000
29 3 C 1S 0.00000 0.00109 0.00031 0.00000 0.00000
30 2S 0.00000 -0.01136 -0.00380 0.00000 -0.00002
31 3S 0.00000 -0.01421 -0.00585 0.00000 -0.00010
32 4PX 0.00000 -0.00367 -0.00807 0.00000 0.00006
33 4PY 0.00000 -0.00308 -0.00014 0.00000 0.00011
34 4PZ -0.00047 0.00000 0.00000 -0.00657 0.00000
35 5PX 0.00000 -0.00202 -0.00727 0.00000 -0.00002
36 5PY 0.00000 -0.00345 0.00024 0.00000 0.00001
37 5PZ -0.00542 0.00000 0.00000 -0.02310 0.00000
38 6D 0 0.00000 -0.00006 -0.00004 0.00000 0.00001
39 6D+1 0.00044 0.00000 0.00000 0.00146 0.00000
40 6D-1 -0.00012 0.00000 0.00000 -0.00064 0.00000
41 6D+2 0.00000 -0.00002 -0.00042 0.00000 0.00001
42 6D-2 0.00000 0.00014 0.00010 0.00000 0.00002
43 4 N 1S 0.00000 0.00003 -0.00036 0.00000 -0.00014
44 2S 0.00000 0.00343 0.00327 0.00000 0.00115
45 3S 0.00000 0.00813 0.00139 0.00000 0.00064
46 4PX 0.00000 0.00116 0.00201 0.00000 0.00116
47 4PY 0.00000 0.00430 -0.00046 0.00000 0.00062
48 4PZ 0.01249 0.00000 0.00000 0.01370 0.00000
49 5PX 0.00000 -0.00540 0.00278 0.00000 0.00002
50 5PY 0.00000 0.00370 -0.00155 0.00000 0.00001
51 5PZ 0.02819 0.00000 0.00000 0.03246 0.00000
52 6D 0 0.00000 0.00001 -0.00001 0.00000 0.00004
53 6D+1 0.00248 0.00000 0.00000 0.00173 0.00000
54 6D-1 0.00058 0.00000 0.00000 0.00020 0.00000
55 6D+2 0.00000 0.00010 0.00041 0.00000 0.00000
56 6D-2 0.00000 0.00004 0.00001 0.00000 0.00002
57 5 N 1S 0.00000 -0.00005 -0.00129 0.00000 -0.00017
58 2S 0.00000 0.00163 0.01576 0.00000 0.00108
59 3S 0.00000 0.00151 0.01748 0.00000 0.00048
60 4PX 0.00000 -0.00838 0.00590 0.00000 0.00004
61 4PY 0.00000 0.00103 0.00314 0.00000 0.00098
62 4PZ 0.02186 0.00000 0.00000 0.03176 0.00000
63 5PX 0.00000 -0.01601 0.00710 0.00000 0.00000
64 5PY 0.00000 -0.00098 0.00010 0.00000 -0.00002
65 5PZ 0.04623 0.00000 0.00000 0.07553 0.00000
66 6D 0 0.00000 0.00001 0.00001 0.00000 0.00004
67 6D+1 0.00007 0.00000 0.00000 0.00010 0.00000
68 6D-1 0.00455 0.00000 0.00000 0.00247 0.00000
69 6D+2 0.00000 0.00042 -0.00032 0.00000 0.00000
70 6D-2 0.00000 0.00002 0.00005 0.00000 0.00000
71 6 H 1S 0.00000 0.05082 0.01216 0.00000 -0.00008
72 2S 0.00000 0.01479 0.00353 0.00000 -0.00004
73 3PX 0.00000 -0.00016 0.00043 0.00000 0.00002
74 3PY 0.00000 0.00026 0.00001 0.00000 0.00000
75 3PZ 0.00285 0.00000 0.00000 0.00267 0.00000
76 7 H 1S 0.00000 -0.00292 -0.00098 0.00000 -0.00005
77 2S 0.00000 -0.00125 -0.00186 0.00000 -0.00002
78 3PX 0.00000 0.00001 0.00000 0.00000 0.00001
79 3PY 0.00000 -0.00023 0.00010 0.00000 0.00000
80 3PZ 0.00003 0.00000 0.00000 0.00022 0.00000
81 8 H 1S 0.00000 0.00060 0.00010 0.00000 0.00000
82 2S 0.00000 0.00145 0.00018 0.00000 0.00000
83 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
86 9 H 1S 0.00000 0.00006 0.00058 0.00000 0.00000
87 2S 0.00000 0.00074 0.00135 0.00000 -0.00001
88 3PX 0.00000 -0.00001 -0.00002 0.00000 0.00000
89 3PY 0.00000 -0.00002 0.00002 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
11 12 13 14 15
11 6D+1 0.00176
12 6D-1 0.00000 0.00416
13 6D+2 0.00000 0.00000 0.00506
14 6D-2 0.00000 0.00000 0.00000 0.00791
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06116
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88 3PX 0.00861
89 3PY 0.01797
90 3PZ 0.00668
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.563769 -0.129532 -0.165950 0.460471 0.608745 0.425077
2 C -0.129532 4.791331 0.626403 0.407989 -0.093217 0.003556
3 C -0.165950 0.626403 4.634676 -0.080977 0.517552 0.003131
4 N 0.460471 0.407989 -0.080977 6.185743 -0.081629 -0.029021
5 N 0.608745 -0.093217 0.517552 -0.081629 6.428060 -0.017041
6 H 0.425077 0.003556 0.003131 -0.029021 -0.017041 0.567932
7 H -0.025452 -0.027077 0.006839 0.395416 0.004400 -0.002449
8 H 0.003899 0.419864 -0.023529 -0.024920 0.003581 -0.000145
9 H 0.004832 -0.041202 0.431617 0.002887 -0.018576 -0.000217
7 8 9
1 C -0.025452 0.003899 0.004832
2 C -0.027077 0.419864 -0.041202
3 C 0.006839 -0.023529 0.431617
4 N 0.395416 -0.024920 0.002887
5 N 0.004400 0.003581 -0.018576
6 H -0.002449 -0.000145 -0.000217
7 H 0.527264 -0.002826 -0.000151
8 H -0.002826 0.582900 -0.001049
9 H -0.000151 -0.001049 0.595735
Mulliken charges:
1
1 C 0.254142
2 C 0.041885
3 C 0.050238
4 N -0.235958
5 N -0.351875
6 H 0.049177
7 H 0.124037
8 H 0.042227
9 H 0.026125
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.303320
2 C 0.084112
3 C 0.076364
4 N -0.111920
5 N -0.351875
Electronic spatial extent (au): <R**2>= 284.2518
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.0304 Y= 3.6818 Z= 0.0000 Tot= 3.8232
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -26.2306 YY= -25.4843 ZZ= -31.9729
XY= -3.4274 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.6653 YY= 2.4117 ZZ= -4.0770
XY= -3.4274 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.3935 YYY= 16.1897 ZZZ= 0.0000 XYY= 5.4763
XXY= 6.7151 XXZ= 0.0000 XZZ= -1.3565 YZZ= 1.3001
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -153.9326 YYYY= -136.5865 ZZZZ= -32.7178 XXXY= -3.0860
XXXZ= 0.0000 YYYX= -9.0383 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -56.3411 XXZZ= -38.5141 YYZZ= -35.4747
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6824
N-N= 1.635043497211D+02 E-N=-8.525711942294D+02 KE= 2.245875172105D+02
Symmetry A' KE= 2.168496814662D+02
Symmetry A" KE= 7.737835744255D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.621810 22.120751
2 O -15.541384 22.127159
3 O -11.295691 16.026920
4 O -11.261604 16.025014
5 O -11.241688 16.026614
6 O -1.338798 1.797523
7 O -1.163138 2.049450
8 O -1.005057 1.677048
9 O -0.825242 1.620993
10 O -0.796070 1.562505
11 O -0.755313 1.181629
12 O -0.604451 1.521682
13 O -0.598461 1.395295
14 O -0.593580 1.193510
15 O -0.565193 1.418678
16 O -0.430651 1.873579
17 O -0.393053 1.510779
18 O -0.316682 1.164629
19 V 0.172375 0.660599
20 V 0.183759 1.420775
21 V 0.222424 0.593320
22 V 0.228764 0.719466
23 V 0.236689 1.415547
24 V 0.245599 0.614004
25 V 0.373921 1.235457
26 V 0.393578 1.208419
27 V 0.447671 1.169771
28 V 0.462631 1.233615
29 V 0.594866 1.757211
30 V 0.624504 1.994402
31 V 0.677192 1.842745
32 V 0.681581 1.881276
33 V 0.716179 1.843993
34 V 0.727353 1.896215
35 V 0.767624 2.185010
36 V 0.792510 2.125998
37 V 0.818237 2.359422
38 V 0.832336 2.544856
39 V 0.909068 1.994370
40 V 0.934902 2.722205
41 V 0.956117 2.336622
42 V 1.004411 2.411918
43 V 1.043369 2.854704
44 V 1.078123 2.221144
45 V 1.099085 2.602813
46 V 1.105825 1.797290
47 V 1.147009 2.950930
48 V 1.167963 2.304504
49 V 1.190746 2.213264
50 V 1.290893 1.963543
51 V 1.321121 1.982116
52 V 1.325514 2.507426
53 V 1.361597 1.970506
54 V 1.412588 2.397070
55 V 1.455073 2.563618
56 V 1.475569 2.155901
57 V 1.561199 2.519767
58 V 1.686400 2.439443
59 V 1.743949 2.434540
60 V 1.782196 2.767455
61 V 1.805938 2.334518
62 V 1.822497 2.780533
63 V 1.871136 2.712775
64 V 1.910453 2.445032
65 V 1.954359 3.045525
66 V 1.959659 2.625935
67 V 2.057804 3.421615
68 V 2.076293 2.625166
69 V 2.101441 3.137643
70 V 2.141558 3.278728
71 V 2.174860 3.294468
72 V 2.212050 2.793820
73 V 2.258498 3.621645
74 V 2.408532 3.458266
75 V 2.415468 3.321584
76 V 2.475342 4.030610
77 V 2.580932 3.929699
78 V 2.608799 4.070709
79 V 2.657117 3.419918
80 V 2.750306 3.584202
81 V 2.775412 4.286655
82 V 2.782404 3.626729
83 V 2.861264 4.343127
84 V 2.926774 4.415026
85 V 3.035046 4.640101
86 V 3.056822 4.452982
87 V 3.133279 4.670959
88 V 3.207748 4.862063
89 V 3.528987 4.806316
90 V 3.799528 5.273627
Total kinetic energy from orbitals= 2.245875172105D+02
Leave Link 601 at Tue Nov 3 23:50:28 2020, MaxMem= 33554432 cpu: 13.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C3H4N2\LOOS\03-Nov-2020\0
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\imidazole\\0,1\C,0,0.2204700156
,1.0901381709,0.\C,0,-0.8076217148,-0.8590830183,0.\C,0,0.5511934729,-
1.0213513146,0.\N,0,-1.0072664006,0.5022683147,0.\N,0,1.1864970225,0.2
015288371,0.\H,0,0.3466197184,2.1577109556,0.\H,0,-1.8918114047,0.9742
319948,0.\H,0,-1.6212079024,-1.5587399776,0.\H,0,1.1042549307,-1.94208
61871,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-224.8353567\MP2=-225
.5557866\MP3=-225.5731853\MP4D=-225.591296\MP4DQ=-225.5733217\MP4SDQ=-
225.579656\CCSD=-225.5795556\CCSD(T)=-225.6098794\RMSD=8.712e-09\PG=CS
[SG(C3H4N2)]\\@
TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER,
ANNOUNCING THAT HE WAS GOING TO A FAT FARM:
"A WAIST IS A TERRIBLE THING TO MIND."
Job cpu time: 0 days 6 hours 40 minutes 42.1 seconds.
File lengths (MBytes): RWF= 277 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Nov 3 23:50:29 2020.
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