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srDFT_G2/G09/Large_core/Molecules/v5z/HCO.out
Pierre-Francois Loos ca128a0e6d data
2019-04-04 11:10:45 +02:00

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Entering Gaussian System, Link 0=g09
Input=HCO.inp
Output=HCO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-137042.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 137043.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-------------------------------------
#p ROCCSD(T) cc-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 01:45:54 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C
O 1 CO
H 1 CH 2 HCO
Variables:
CO 1.17621
CH 1.1286
HCO 124.03532
NAtoms= 3 NQM= 3 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
IAtWgt= 12 16 1
AtmWgt= 12.0000000 15.9949146 1.0078250
NucSpn= 0 0 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460
AtZNuc= 6.0000000 8.0000000 1.0000000
Leave Link 101 at Thu Apr 4 01:45:54 2019, MaxMem= 13421772800 cpu: 1.2
(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 8 0 0.000000 0.000000 1.176211
3 1 0 0.935259 0.000000 -0.631679
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 O 1.176211 0.000000
3 H 1.128595 2.035479 0.000000
Stoichiometry CHO(2)
Framework group CS[SG(CHO)]
Deg. of freedom 3
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 0.062351 0.585200 0.000000
2 8 0 0.062351 -0.591010 0.000000
3 1 0 -0.872908 1.216880 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252
Leave Link 202 at Thu Apr 4 01:45:54 2019, MaxMem= 13421772800 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 8 primitive shells out of 102 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 9 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000
0.9677000000D+05 0.4625203266D-04
0.1450000000D+05 0.3324069183D-03
0.3300000000D+04 0.1767277677D-02
0.9358000000D+03 0.7354171702D-02
0.3062000000D+03 0.2611963959D-01
0.1113000000D+03 0.7807287867D-01
0.4390000000D+02 0.1959607249D+00
0.1840000000D+02 0.3683568961D+00
0.8054000000D+01 0.4404591813D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000
0.9358000000D+03 -0.5149307386D-04
0.3062000000D+03 -0.1884316386D-03
0.1113000000D+03 -0.2667334384D-02
0.4390000000D+02 -0.1333849355D-01
0.1840000000D+02 -0.7549891227D-01
0.8054000000D+01 -0.2599952349D+00
0.3637000000D+01 -0.6974918333D+00
Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000
0.1656000000D+01 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000
0.6333000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 0.117825528522 1.105868501355 0.000000000000
0.2545000000D+00 0.1000000000D+01
Atom C1 Shell 6 S 1 bf 6 - 6 0.117825528522 1.105868501355 0.000000000000
0.1019000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 4 bf 7 - 9 0.117825528522 1.105868501355 0.000000000000
0.1018000000D+03 0.6748259919D-02
0.2404000000D+02 0.5283486105D-01
0.7571000000D+01 0.2398548186D+00
0.2732000000D+01 0.7877211236D+00
Atom C1 Shell 8 P 1 bf 10 - 12 0.117825528522 1.105868501355 0.000000000000
0.1085000000D+01 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 13 - 15 0.117825528522 1.105868501355 0.000000000000
0.4496000000D+00 0.1000000000D+01
Atom C1 Shell 10 P 1 bf 16 - 18 0.117825528522 1.105868501355 0.000000000000
0.1876000000D+00 0.1000000000D+01
Atom C1 Shell 11 P 1 bf 19 - 21 0.117825528522 1.105868501355 0.000000000000
0.7606000000D-01 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 22 - 26 0.117825528522 1.105868501355 0.000000000000
0.3134000000D+01 0.1000000000D+01
Atom C1 Shell 13 D 1 bf 27 - 31 0.117825528522 1.105868501355 0.000000000000
0.1233000000D+01 0.1000000000D+01
Atom C1 Shell 14 D 1 bf 32 - 36 0.117825528522 1.105868501355 0.000000000000
0.4850000000D+00 0.1000000000D+01
Atom C1 Shell 15 D 1 bf 37 - 41 0.117825528522 1.105868501355 0.000000000000
0.1910000000D+00 0.1000000000D+01
Atom C1 Shell 16 F 1 bf 42 - 48 0.117825528522 1.105868501355 0.000000000000
0.2006000000D+01 0.1000000000D+01
Atom C1 Shell 17 F 1 bf 49 - 55 0.117825528522 1.105868501355 0.000000000000
0.8380000000D+00 0.1000000000D+01
Atom C1 Shell 18 F 1 bf 56 - 62 0.117825528522 1.105868501355 0.000000000000
0.3500000000D+00 0.1000000000D+01
Atom C1 Shell 19 G 1 bf 63 - 71 0.117825528522 1.105868501355 0.000000000000
0.1753000000D+01 0.1000000000D+01
Atom C1 Shell 20 G 1 bf 72 - 80 0.117825528522 1.105868501355 0.000000000000
0.6780000000D+00 0.1000000000D+01
Atom C1 Shell 21 H 1 bf 81 - 91 0.117825528522 1.105868501355 0.000000000000
0.1259000000D+01 0.1000000000D+01
Atom O2 Shell 22 S 9 bf 92 - 92 0.117825528522 -1.116847539523 0.000000000000
0.1642000000D+06 0.4491125664D-04
0.2459000000D+05 0.3616241695D-03
0.5592000000D+04 0.1883394278D-02
0.1582000000D+04 0.7883170888D-02
0.5161000000D+03 0.2799225967D-01
0.1872000000D+03 0.8371422459D-01
0.7393000000D+02 0.2063506539D+00
0.3122000000D+02 0.3768974880D+00
0.1381000000D+02 0.4149014015D+00
Atom O2 Shell 23 S 7 bf 93 - 93 0.117825528522 -1.116847539523 0.000000000000
0.1582000000D+04 -0.4284533954D-04
0.5161000000D+03 -0.2714396795D-03
0.1872000000D+03 -0.2950260819D-02
0.7393000000D+02 -0.1633497889D-01
0.3122000000D+02 -0.8525269497D-01
0.1381000000D+02 -0.2939748971D+00
0.6256000000D+01 -0.6542666235D+00
Atom O2 Shell 24 S 1 bf 94 - 94 0.117825528522 -1.116847539523 0.000000000000
0.2776000000D+01 0.1000000000D+01
Atom O2 Shell 25 S 1 bf 95 - 95 0.117825528522 -1.116847539523 0.000000000000
0.1138000000D+01 0.1000000000D+01
Atom O2 Shell 26 S 1 bf 96 - 96 0.117825528522 -1.116847539523 0.000000000000
0.4600000000D+00 0.1000000000D+01
Atom O2 Shell 27 S 1 bf 97 - 97 0.117825528522 -1.116847539523 0.000000000000
0.1829000000D+00 0.1000000000D+01
Atom O2 Shell 28 P 4 bf 98 - 100 0.117825528522 -1.116847539523 0.000000000000
0.1955000000D+03 0.6274451512D-02
0.4616000000D+02 0.5049634833D-01
0.1458000000D+02 0.2389349411D+00
0.5296000000D+01 0.7889610158D+00
Atom O2 Shell 29 P 1 bf 101 - 103 0.117825528522 -1.116847539523 0.000000000000
0.2094000000D+01 0.1000000000D+01
Atom O2 Shell 30 P 1 bf 104 - 106 0.117825528522 -1.116847539523 0.000000000000
0.8471000000D+00 0.1000000000D+01
Atom O2 Shell 31 P 1 bf 107 - 109 0.117825528522 -1.116847539523 0.000000000000
0.3368000000D+00 0.1000000000D+01
Atom O2 Shell 32 P 1 bf 110 - 112 0.117825528522 -1.116847539523 0.000000000000
0.1285000000D+00 0.1000000000D+01
Atom O2 Shell 33 D 1 bf 113 - 117 0.117825528522 -1.116847539523 0.000000000000
0.5879000000D+01 0.1000000000D+01
Atom O2 Shell 34 D 1 bf 118 - 122 0.117825528522 -1.116847539523 0.000000000000
0.2307000000D+01 0.1000000000D+01
Atom O2 Shell 35 D 1 bf 123 - 127 0.117825528522 -1.116847539523 0.000000000000
0.9050000000D+00 0.1000000000D+01
Atom O2 Shell 36 D 1 bf 128 - 132 0.117825528522 -1.116847539523 0.000000000000
0.3550000000D+00 0.1000000000D+01
Atom O2 Shell 37 F 1 bf 133 - 139 0.117825528522 -1.116847539523 0.000000000000
0.4016000000D+01 0.1000000000D+01
Atom O2 Shell 38 F 1 bf 140 - 146 0.117825528522 -1.116847539523 0.000000000000
0.1554000000D+01 0.1000000000D+01
Atom O2 Shell 39 F 1 bf 147 - 153 0.117825528522 -1.116847539523 0.000000000000
0.6010000000D+00 0.1000000000D+01
Atom O2 Shell 40 G 1 bf 154 - 162 0.117825528522 -1.116847539523 0.000000000000
0.3350000000D+01 0.1000000000D+01
Atom O2 Shell 41 G 1 bf 163 - 171 0.117825528522 -1.116847539523 0.000000000000
0.1189000000D+01 0.1000000000D+01
Atom O2 Shell 42 H 1 bf 172 - 182 0.117825528522 -1.116847539523 0.000000000000
0.2319000000D+01 0.1000000000D+01
Atom H3 Shell 43 S 4 bf 183 - 183 -1.649557399306 2.299569308049 0.000000000000
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H3 Shell 44 S 1 bf 184 - 184 -1.649557399306 2.299569308049 0.000000000000
0.1283000000D+01 0.1000000000D+01
Atom H3 Shell 45 S 1 bf 185 - 185 -1.649557399306 2.299569308049 0.000000000000
0.4655000000D+00 0.1000000000D+01
Atom H3 Shell 46 S 1 bf 186 - 186 -1.649557399306 2.299569308049 0.000000000000
0.1811000000D+00 0.1000000000D+01
Atom H3 Shell 47 S 1 bf 187 - 187 -1.649557399306 2.299569308049 0.000000000000
0.7279000000D-01 0.1000000000D+01
Atom H3 Shell 48 P 1 bf 188 - 190 -1.649557399306 2.299569308049 0.000000000000
0.4516000000D+01 0.1000000000D+01
Atom H3 Shell 49 P 1 bf 191 - 193 -1.649557399306 2.299569308049 0.000000000000
0.1712000000D+01 0.1000000000D+01
Atom H3 Shell 50 P 1 bf 194 - 196 -1.649557399306 2.299569308049 0.000000000000
0.6490000000D+00 0.1000000000D+01
Atom H3 Shell 51 P 1 bf 197 - 199 -1.649557399306 2.299569308049 0.000000000000
0.2460000000D+00 0.1000000000D+01
Atom H3 Shell 52 D 1 bf 200 - 204 -1.649557399306 2.299569308049 0.000000000000
0.2950000000D+01 0.1000000000D+01
Atom H3 Shell 53 D 1 bf 205 - 209 -1.649557399306 2.299569308049 0.000000000000
0.1206000000D+01 0.1000000000D+01
Atom H3 Shell 54 D 1 bf 210 - 214 -1.649557399306 2.299569308049 0.000000000000
0.4930000000D+00 0.1000000000D+01
Atom H3 Shell 55 F 1 bf 215 - 221 -1.649557399306 2.299569308049 0.000000000000
0.2506000000D+01 0.1000000000D+01
Atom H3 Shell 56 F 1 bf 222 - 228 -1.649557399306 2.299569308049 0.000000000000
0.8750000000D+00 0.1000000000D+01
Atom H3 Shell 57 G 1 bf 229 - 237 -1.649557399306 2.299569308049 0.000000000000
0.2358000000D+01 0.1000000000D+01
There are 206 symmetry adapted cartesian basis functions of A' symmetry.
There are 116 symmetry adapted cartesian basis functions of A" symmetry.
There are 147 symmetry adapted basis functions of A' symmetry.
There are 90 symmetry adapted basis functions of A" symmetry.
237 basis functions, 371 primitive gaussians, 322 cartesian basis functions
8 alpha electrons 7 beta electrons
nuclear repulsion energy 26.4883024281 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 01:45:54 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 237 RedAO= T EigKep= 6.25D-05 NBF= 147 90
NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 147 90
Leave Link 302 at Thu Apr 4 01:45:55 2019, MaxMem= 13421772800 cpu: 7.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 01:45:55 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.28D-02 ExpMax= 1.64D+05 ExpMxC= 5.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -113.312475134344
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (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") (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") (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') (A") (A') (A') (A")
(A') (A") (A') (A') (A") (A') (A') (A') (A')
The electronic state of the initial guess is 2-A'.
Leave Link 401 at Thu Apr 4 01:45:55 2019, MaxMem= 13421772800 cpu: 13.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=599277095.
IVT= 339623 IEndB= 339623 NGot= 13421772800 MDV= 13022121859
LenX= 13022121859 LenY= 13022017734
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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -113.241549525663
DIIS: error= 3.23D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -113.241549525663 IErMin= 1 ErrMin= 3.23D-02
ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-01 BMatP= 2.11D-01
IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.190 Goal= None Shift= 0.000
GapD= 0.190 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.28D-03 MaxDP=1.21D-01 OVMax= 8.76D-02
Cycle 2 Pass 1 IDiag 1:
E= -113.267763405468 Delta-E= -0.026213879804 Rises=F Damp=T
DIIS: error= 1.48D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -113.267763405468 IErMin= 2 ErrMin= 1.48D-02
ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-02 BMatP= 2.11D-01
IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01
Coeff-Com: -0.678D+00 0.168D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.578D+00 0.158D+01
Gap= 0.195 Goal= None Shift= 0.000
RMSDP=2.16D-03 MaxDP=2.43D-01 DE=-2.62D-02 OVMax= 9.13D-02
Cycle 3 Pass 1 IDiag 1:
E= -113.289003916005 Delta-E= -0.021240510537 Rises=F Damp=F
DIIS: error= 1.30D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -113.289003916005 IErMin= 3 ErrMin= 1.30D-02
ErrMax= 1.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 4.99D-02
IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01
Coeff-Com: -0.420D+00 0.787D+00 0.633D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.365D+00 0.685D+00 0.680D+00
Gap= 0.192 Goal= None Shift= 0.000
RMSDP=9.25D-04 MaxDP=9.97D-02 DE=-2.12D-02 OVMax= 5.20D-02
Cycle 4 Pass 1 IDiag 1:
E= -113.296956602892 Delta-E= -0.007952686887 Rises=F Damp=F
DIIS: error= 1.72D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -113.296956602892 IErMin= 4 ErrMin= 1.72D-03
ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 1.17D-02
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02
Coeff-Com: -0.782D-01 0.138D+00 0.173D+00 0.768D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.768D-01 0.135D+00 0.170D+00 0.772D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=3.46D-04 MaxDP=3.57D-02 DE=-7.95D-03 OVMax= 1.15D-02
Cycle 5 Pass 1 IDiag 1:
E= -113.297393553064 Delta-E= -0.000436950172 Rises=F Damp=F
DIIS: error= 1.26D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -113.297393553064 IErMin= 5 ErrMin= 1.26D-03
ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 2.40D-04
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
Coeff-Com: 0.493D-01-0.885D-01-0.152D+00 0.282D-01 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.487D-01-0.873D-01-0.150D+00 0.279D-01 0.116D+01
Gap= 0.192 Goal= None Shift= 0.000
RMSDP=1.73D-04 MaxDP=2.17D-02 DE=-4.37D-04 OVMax= 7.87D-03
Cycle 6 Pass 1 IDiag 1:
E= -113.297573125166 Delta-E= -0.000179572103 Rises=F Damp=F
DIIS: error= 6.35D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -113.297573125166 IErMin= 6 ErrMin= 6.35D-04
ErrMax= 6.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 9.14D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.35D-03
Coeff-Com: 0.945D-02-0.165D-01-0.363D-01 0.482D-01-0.432D-01 0.104D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.939D-02-0.164D-01-0.360D-01 0.479D-01-0.429D-01 0.104D+01
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=8.01D-05 MaxDP=8.19D-03 DE=-1.80D-04 OVMax= 2.77D-03
Cycle 7 Pass 1 IDiag 1:
E= -113.297619674960 Delta-E= -0.000046549794 Rises=F Damp=F
DIIS: error= 4.94D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -113.297619674960 IErMin= 7 ErrMin= 4.94D-04
ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-06 BMatP= 1.36D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03
Coeff-Com: 0.353D-02-0.600D-02-0.135D-01 0.359D-01-0.136D+00 0.164D-02
Coeff-Com: 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.351D-02-0.597D-02-0.134D-01 0.357D-01-0.136D+00 0.164D-02
Coeff: 0.111D+01
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=5.21D-05 MaxDP=6.42D-03 DE=-4.65D-05 OVMax= 1.93D-03
Cycle 8 Pass 1 IDiag 1:
E= -113.297644516676 Delta-E= -0.000024841716 Rises=F Damp=F
DIIS: error= 2.86D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -113.297644516676 IErMin= 8 ErrMin= 2.86D-04
ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 6.47D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03
Coeff-Com: 0.619D-02-0.111D-01-0.143D-01-0.159D-01 0.132D+00-0.333D+00
Coeff-Com: -0.610D+00 0.185D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.618D-02-0.110D-01-0.143D-01-0.159D-01 0.131D+00-0.332D+00
Coeff: -0.609D+00 0.184D+01
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=3.40D-05 MaxDP=3.07D-03 DE=-2.48D-05 OVMax= 2.18D-03
Cycle 9 Pass 1 IDiag 1:
E= -113.297657031848 Delta-E= -0.000012515172 Rises=F Damp=F
DIIS: error= 6.03D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -113.297657031848 IErMin= 9 ErrMin= 6.03D-05
ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.67D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.398D-03 0.574D-03 0.257D-02-0.889D-03 0.459D-01 0.864D-01
Coeff-Com: -0.350D+00-0.345D-01 0.125D+01
Coeff: -0.398D-03 0.574D-03 0.257D-02-0.889D-03 0.459D-01 0.864D-01
Coeff: -0.350D+00-0.345D-01 0.125D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=1.42D-05 MaxDP=1.54D-03 DE=-1.25D-05 OVMax= 6.32D-04
Cycle 10 Pass 1 IDiag 1:
E= -113.297657861324 Delta-E= -0.000000829475 Rises=F Damp=F
DIIS: error= 2.20D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -113.297657861324 IErMin=10 ErrMin= 2.20D-05
ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-09 BMatP= 1.21D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.317D-03 0.568D-03 0.322D-03-0.177D-04-0.164D-01 0.248D-01
Coeff-Com: 0.121D+00-0.226D+00-0.193D+00 0.129D+01
Coeff: -0.317D-03 0.568D-03 0.322D-03-0.177D-04-0.164D-01 0.248D-01
Coeff: 0.121D+00-0.226D+00-0.193D+00 0.129D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=3.20D-06 MaxDP=3.14D-04 DE=-8.29D-07 OVMax= 2.18D-04
Cycle 11 Pass 1 IDiag 1:
E= -113.297657909763 Delta-E= -0.000000048439 Rises=F Damp=F
DIIS: error= 2.73D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -113.297657909763 IErMin=11 ErrMin= 2.73D-06
ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 9.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.211D-04 0.464D-04 0.979D-05-0.563D-03-0.223D-02-0.468D-02
Coeff-Com: 0.149D-01 0.198D-01-0.545D-01-0.137D+00 0.116D+01
Coeff: -0.211D-04 0.464D-04 0.979D-05-0.563D-03-0.223D-02-0.468D-02
Coeff: 0.149D-01 0.198D-01-0.545D-01-0.137D+00 0.116D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=6.00D-07 MaxDP=6.97D-05 DE=-4.84D-08 OVMax= 3.36D-05
Cycle 12 Pass 1 IDiag 1:
E= -113.297657911433 Delta-E= -0.000000001670 Rises=F Damp=F
DIIS: error= 7.24D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -113.297657911433 IErMin=12 ErrMin= 7.24D-07
ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-11 BMatP= 1.01D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.250D-04 0.443D-04 0.149D-03 0.511D-04 0.274D-03-0.876D-03
Coeff-Com: -0.667D-02 0.983D-02 0.175D-01-0.830D-01-0.727D-01 0.114D+01
Coeff: -0.250D-04 0.443D-04 0.149D-03 0.511D-04 0.274D-03-0.876D-03
Coeff: -0.667D-02 0.983D-02 0.175D-01-0.830D-01-0.727D-01 0.114D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=2.22D-07 MaxDP=2.17D-05 DE=-1.67D-09 OVMax= 5.49D-06
Cycle 13 Pass 1 IDiag 1:
E= -113.297657911523 Delta-E= -0.000000000090 Rises=F Damp=F
DIIS: error= 2.02D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -113.297657911523 IErMin=13 ErrMin= 2.02D-07
ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 6.43D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.837D-05 0.148D-04 0.205D-04-0.109D-04-0.234D-04 0.238D-03
Coeff-Com: 0.460D-03-0.223D-02 0.217D-02 0.114D-01-0.565D-01-0.513D-01
Coeff-Com: 0.110D+01
Coeff: -0.837D-05 0.148D-04 0.205D-04-0.109D-04-0.234D-04 0.238D-03
Coeff: 0.460D-03-0.223D-02 0.217D-02 0.114D-01-0.565D-01-0.513D-01
Coeff: 0.110D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=1.34D-07 MaxDP=1.38D-05 DE=-9.00D-11 OVMax= 2.41D-06
Cycle 14 Pass 1 IDiag 1:
E= -113.297657911533 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 7.67D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -113.297657911533 IErMin=14 ErrMin= 7.67D-08
ErrMax= 7.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 5.24D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.620D-06 0.118D-05-0.486D-05-0.151D-04-0.202D-04 0.515D-04
Coeff-Com: 0.564D-03-0.748D-03-0.849D-03 0.610D-02-0.100D-02-0.780D-01
Coeff-Com: 0.647D-01 0.101D+01
Coeff: -0.620D-06 0.118D-05-0.486D-05-0.151D-04-0.202D-04 0.515D-04
Coeff: 0.564D-03-0.748D-03-0.849D-03 0.610D-02-0.100D-02-0.780D-01
Coeff: 0.647D-01 0.101D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=6.10D-08 MaxDP=5.99D-06 DE=-1.07D-11 OVMax= 7.80D-07
Cycle 15 Pass 1 IDiag 1:
E= -113.297657911534 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.39D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -113.297657911534 IErMin=15 ErrMin= 1.39D-08
ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 4.22D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.512D-06-0.931D-06-0.301D-06-0.626D-06 0.556D-05-0.469D-04
Coeff-Com: -0.502D-04 0.239D-03-0.140D-03-0.110D-02 0.422D-02 0.774D-02
Coeff-Com: -0.856D-01-0.574D-01 0.113D+01
Coeff: 0.512D-06-0.931D-06-0.301D-06-0.626D-06 0.556D-05-0.469D-04
Coeff: -0.502D-04 0.239D-03-0.140D-03-0.110D-02 0.422D-02 0.774D-02
Coeff: -0.856D-01-0.574D-01 0.113D+01
Gap= 0.194 Goal= None Shift= 0.000
RMSDP=9.02D-09 MaxDP=8.15D-07 DE=-8.24D-13 OVMax= 1.28D-07
SCF Done: E(ROHF) = -113.297657912 A.U. after 15 cycles
NFock= 15 Conv=0.90D-08 -V/T= 2.0014
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.131353362933D+02 PE=-3.201483250408D+02 EE= 6.722702840792D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Thu Apr 4 01:46:17 2019, MaxMem= 13421772800 cpu: 510.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 7.28D-02 ExpMax= 1.64D+05 ExpMxC= 5.16D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.09D-04
Largest core mixing into a valence orbital is 3.00D-05
Largest valence mixing into a core orbital is 2.26D-04
Largest core mixing into a valence orbital is 3.34D-05
Range of M.O.s used for correlation: 3 237
NBasis= 237 NAE= 8 NBE= 7 NFC= 2 NFV= 0
NROrb= 235 NOA= 6 NOB= 5 NVA= 229 NVB= 230
**** Warning!!: The largest alpha MO coefficient is 0.30400968D+02
**** Warning!!: The largest beta MO coefficient is 0.29530792D+02
Singles contribution to E2= -0.3235061634D-02
Leave Link 801 at Thu Apr 4 01:46:25 2019, MaxMem= 13421772800 cpu: 198.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 6 LenV= 13419900395
LASXX= 19230185 LTotXX= 19230185 LenRXX= 19230185
LTotAB= 19516900 MaxLAS= 73324230 LenRXY= 73324230
NonZer= 75446280 LenScr= 113377280 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 205931695
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 13419900395
LASXX= 16051378 LTotXX= 16051378 LenRXX= 61103525
LTotAB= 15455460 MaxLAS= 61103525 LenRXY= 15455460
NonZer= 62871900 LenScr= 94502912 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 171061897
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1376883253D-01 E2= -0.5139038786D-01
alpha-beta T2 = 0.8150347369D-01 E2= -0.3100516036D+00
beta-beta T2 = 0.1505461192D-01 E2= -0.4817621084D-01
ANorm= 0.1054740024D+01
E2 = -0.4128532639D+00 EUMP2 = -0.11371051117544D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.11329765791D+03 E(PMP2)= -0.11371051118D+03
Leave Link 804 at Thu Apr 4 01:48:10 2019, MaxMem= 13421772800 cpu: 2517.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=598939238.
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= 28203 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= 86
NAB= 30 NAA= 15 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
MP4(R+Q)= 0.18607661D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 8.6551297D-02 conv= 1.00D-05.
RLE energy= -0.4032624112
E3= 0.78489310D-02 EROMP3= -0.11370266224D+03
E4(SDQ)= -0.81917762D-02 ROMP4(SDQ)= -0.11371085402D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.40303077 E(Corr)= -113.70068868
NORM(A)= 0.10512150D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.9889944D-01 conv= 1.00D-05.
RLE energy= -0.4011583465
DE(Corr)= -0.39497182 E(CORR)= -113.69262973 Delta= 8.06D-03
NORM(A)= 0.10508118D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.9365779D-01 conv= 1.00D-05.
RLE energy= -0.4059896827
DE(Corr)= -0.39898048 E(CORR)= -113.69663839 Delta=-4.01D-03
NORM(A)= 0.10536169D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.2699814D-01 conv= 1.00D-05.
RLE energy= -0.4126670458
DE(Corr)= -0.40158857 E(CORR)= -113.69924648 Delta=-2.61D-03
NORM(A)= 0.10677050D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.0479827D-01 conv= 1.00D-05.
RLE energy= -0.4112650558
DE(Corr)= -0.41499988 E(CORR)= -113.71265780 Delta=-1.34D-02
NORM(A)= 0.10638261D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 9.6483426D-03 conv= 1.00D-05.
RLE energy= -0.4113682809
DE(Corr)= -0.41108328 E(CORR)= -113.70874119 Delta= 3.92D-03
NORM(A)= 0.10646289D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.8144924D-03 conv= 1.00D-05.
RLE energy= -0.4113323931
DE(Corr)= -0.41133812 E(CORR)= -113.70899603 Delta=-2.55D-04
NORM(A)= 0.10647718D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.2429930D-03 conv= 1.00D-05.
RLE energy= -0.4113575259
DE(Corr)= -0.41136836 E(CORR)= -113.70902627 Delta=-3.02D-05
NORM(A)= 0.10647825D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 9.8428018D-04 conv= 1.00D-05.
RLE energy= -0.4113557026
DE(Corr)= -0.41134447 E(CORR)= -113.70900238 Delta= 2.39D-05
NORM(A)= 0.10647948D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.8347774D-04 conv= 1.00D-05.
RLE energy= -0.4113514431
DE(Corr)= -0.41135436 E(CORR)= -113.70901227 Delta=-9.89D-06
NORM(A)= 0.10647883D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.8175904D-04 conv= 1.00D-05.
RLE energy= -0.4113542080
DE(Corr)= -0.41135278 E(CORR)= -113.70901069 Delta= 1.58D-06
NORM(A)= 0.10647912D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 6.7297653D-05 conv= 1.00D-05.
RLE energy= -0.4113541519
DE(Corr)= -0.41135400 E(CORR)= -113.70901191 Delta=-1.22D-06
NORM(A)= 0.10647921D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.0446031D-05 conv= 1.00D-05.
RLE energy= -0.4113545388
DE(Corr)= -0.41135431 E(CORR)= -113.70901222 Delta=-3.12D-07
NORM(A)= 0.10647935D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.7823944D-05 conv= 1.00D-05.
RLE energy= -0.4113547472
DE(Corr)= -0.41135463 E(CORR)= -113.70901254 Delta=-3.23D-07
NORM(A)= 0.10647941D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 8.9796421D-06 conv= 1.00D-05.
RLE energy= -0.4113547163
DE(Corr)= -0.41135468 E(CORR)= -113.70901259 Delta=-4.82D-08
NORM(A)= 0.10647945D+01
CI/CC converged in 15 iterations to DelEn=-4.82D-08 Conv= 1.00D-07 ErrA1= 8.98D-06 Conv= 1.00D-05
Largest amplitude= 8.88D-02
Time for triples= 51652.02 seconds.
T4(CCSD)= -0.21338440D-01
T5(CCSD)= 0.16459213D-02
CCSD(T)= -0.11372870511D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 02:32:05 2019, MaxMem= 13421772800 cpu: 61152.5
(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 (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') (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") (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') (A") (A') (A') (A")
(A') (A") (A') (A') (A") (A') (A') (A') (A')
The electronic state is 2-A'.
Alpha occ. eigenvalues -- -20.61430 -11.35987 -1.45864 -0.85624 -0.70825
Alpha occ. eigenvalues -- -0.64565 -0.58203 -0.38205
Alpha virt. eigenvalues -- 0.09217 0.09892 0.17151 0.18991 0.22879
Alpha virt. eigenvalues -- 0.27169 0.32963 0.39297 0.44059 0.44625
Alpha virt. eigenvalues -- 0.47038 0.51870 0.55271 0.63075 0.63330
Alpha virt. eigenvalues -- 0.71777 0.72776 0.78090 0.81835 0.84761
Alpha virt. eigenvalues -- 0.88073 0.90009 0.98913 1.04710 1.13904
Alpha virt. eigenvalues -- 1.18071 1.31297 1.32298 1.34307 1.40071
Alpha virt. eigenvalues -- 1.47482 1.48203 1.50475 1.53170 1.58727
Alpha virt. eigenvalues -- 1.59764 1.60415 1.65947 1.76997 1.79234
Alpha virt. eigenvalues -- 1.85663 1.90712 1.92265 1.96676 2.01099
Alpha virt. eigenvalues -- 2.01645 2.04663 2.10974 2.17086 2.33687
Alpha virt. eigenvalues -- 2.43294 2.54999 2.62189 2.71237 2.73524
Alpha virt. eigenvalues -- 2.80666 2.94295 2.96693 3.02588 3.08696
Alpha virt. eigenvalues -- 3.14178 3.14360 3.18868 3.24327 3.32603
Alpha virt. eigenvalues -- 3.42606 3.47951 3.55922 3.59498 3.70031
Alpha virt. eigenvalues -- 3.74374 3.75670 3.78514 3.84817 3.85279
Alpha virt. eigenvalues -- 3.85868 4.00328 4.04482 4.07214 4.21387
Alpha virt. eigenvalues -- 4.22409 4.30190 4.41618 4.43586 4.55797
Alpha virt. eigenvalues -- 4.57954 4.59833 4.64697 4.68107 4.71555
Alpha virt. eigenvalues -- 4.73537 4.87044 4.95556 5.02877 5.11705
Alpha virt. eigenvalues -- 5.12505 5.32954 5.41495 5.44525 5.48450
Alpha virt. eigenvalues -- 5.86636 5.89876 6.04669 6.05057 6.13055
Alpha virt. eigenvalues -- 6.32742 6.41124 6.52228 6.60968 6.94230
Alpha virt. eigenvalues -- 7.01314 7.06686 7.13609 7.15052 7.20044
Alpha virt. eigenvalues -- 7.27184 7.32969 7.38504 7.49875 7.51616
Alpha virt. eigenvalues -- 7.56034 7.66023 7.67098 7.78622 7.80549
Alpha virt. eigenvalues -- 7.88113 8.26780 8.42225 8.52557 8.60791
Alpha virt. eigenvalues -- 8.74732 8.81008 8.83856 8.92390 8.98751
Alpha virt. eigenvalues -- 9.05120 9.30382 9.34109 9.50082 9.54150
Alpha virt. eigenvalues -- 9.81712 9.81747 9.92945 9.95847 9.97674
Alpha virt. eigenvalues -- 10.04495 10.06848 10.07502 10.20373 10.29537
Alpha virt. eigenvalues -- 10.54253 10.73322 10.80471 10.81887 10.95783
Alpha virt. eigenvalues -- 11.05636 11.15504 11.16284 11.47625 11.50844
Alpha virt. eigenvalues -- 11.92783 12.09742 12.31618 12.66358 12.66498
Alpha virt. eigenvalues -- 12.71926 12.72021 13.00298 13.21142 13.29176
Alpha virt. eigenvalues -- 13.31891 13.43697 13.54302 13.60192 13.79554
Alpha virt. eigenvalues -- 13.81403 14.05541 14.11193 14.13828 14.16872
Alpha virt. eigenvalues -- 14.23630 14.23752 14.32223 14.47226 14.52131
Alpha virt. eigenvalues -- 14.69963 14.71330 14.93711 15.13184 15.18603
Alpha virt. eigenvalues -- 15.54298 15.81117 16.04369 16.11979 16.19855
Alpha virt. eigenvalues -- 16.27024 16.76039 16.82828 16.88771 17.26083
Alpha virt. eigenvalues -- 17.43640 17.62110 17.99653 18.24329 18.50117
Alpha virt. eigenvalues -- 18.50782 18.53898 18.82840 18.83699 19.04905
Alpha virt. eigenvalues -- 19.05942 19.31859 19.36214 19.45458 19.60022
Alpha virt. eigenvalues -- 19.61012 19.76425 19.88718 20.28898 21.19512
Alpha virt. eigenvalues -- 21.41780 22.20791 22.25941 22.44386 23.31739
Alpha virt. eigenvalues -- 23.44286 24.05424 39.74574 63.65471
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.61430 -11.35987 -1.45864 -0.85624 -0.70825
1 1 C 1S 0.00001 0.56566 -0.05837 -0.08119 -0.00704
2 2S 0.00009 -0.42054 0.09503 0.13726 0.01259
3 3S 0.00021 0.07852 -0.00923 -0.01628 0.00123
4 4S -0.00041 0.00274 0.14022 0.22588 0.01981
5 5S -0.00176 0.00142 0.12531 0.26595 -0.03337
6 6S -0.00021 0.00010 0.00835 0.02845 -0.06368
7 7PX 0.00000 -0.00045 -0.00144 -0.03198 0.03992
8 7PY -0.00005 -0.00031 -0.04121 0.01593 -0.06815
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00006 -0.00001 -0.00270 -0.05646 0.06979
11 8PY -0.00012 -0.00029 -0.07011 0.02667 -0.12142
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX -0.00044 -0.00020 -0.00553 -0.07811 0.10165
14 9PY 0.00181 -0.00084 -0.07543 0.05393 -0.14344
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX -0.00012 -0.00026 -0.00399 -0.03186 0.07116
17 10PY 0.00081 -0.00026 -0.01924 0.04205 -0.07160
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 -0.00005 0.00052 -0.00593 0.00548
20 11PY -0.00001 -0.00003 -0.00004 0.00925 0.00523
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 -0.00001 0.00023 -0.00165 -0.00110 -0.00051
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 -0.00003 0.00003 -0.00272 -0.00003 -0.00232
26 12D-2 0.00000 0.00002 0.00005 -0.00073 0.00032
27 13D 0 0.00005 -0.00054 -0.00591 -0.00354 -0.00204
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00008 -0.00040 -0.01002 0.00052 -0.00913
31 13D-2 0.00000 -0.00008 -0.00027 -0.00266 -0.00001
32 14D 0 0.00016 -0.00026 -0.00945 -0.00421 -0.00043
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00061 -0.00040 -0.01696 0.00492 -0.01602
36 14D-2 -0.00021 0.00006 0.00067 -0.00444 -0.00005
37 15D 0 0.00008 -0.00013 -0.00232 0.00314 0.00576
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15D+2 0.00017 -0.00007 -0.00488 0.00610 -0.00037
41 15D-2 -0.00003 -0.00002 -0.00050 -0.00004 0.00386
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 16F+1 -0.00001 0.00001 0.00004 0.00022 -0.00021
44 16F-1 0.00000 0.00008 0.00075 0.00009 0.00070
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+3 0.00000 0.00000 0.00004 0.00032 -0.00065
48 16F-3 -0.00001 0.00014 0.00132 0.00081 0.00068
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 17F+1 0.00005 0.00004 0.00034 0.00110 -0.00106
51 17F-1 -0.00009 0.00011 0.00228 -0.00024 0.00191
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.00003 0.00004 0.00007 0.00150 -0.00223
55 17F-3 -0.00002 0.00029 0.00422 0.00178 0.00147
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
57 18F+1 0.00003 0.00002 0.00024 -0.00012 -0.00100
58 18F-1 -0.00007 0.00005 0.00186 -0.00045 0.00116
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 18F+3 0.00000 0.00002 0.00071 0.00110 -0.00168
62 18F-3 -0.00002 0.00011 0.00457 0.00066 -0.00018
63 19G 0 0.00000 0.00005 0.00023 0.00017 0.00028
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
66 19G+2 -0.00001 0.00006 0.00029 0.00010 0.00050
67 19G-2 0.00000 0.00002 0.00002 0.00002 0.00007
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
70 19G+4 -0.00001 0.00007 0.00046 0.00013 0.00075
71 19G-4 0.00000 -0.00001 -0.00006 -0.00032 0.00037
72 20G 0 0.00002 0.00003 0.00058 0.00018 0.00039
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 20G+2 0.00000 0.00004 0.00082 -0.00007 0.00107
76 20G-2 0.00002 0.00000 -0.00001 0.00012 0.00012
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
79 20G+4 -0.00002 0.00006 0.00160 -0.00038 0.00127
80 20G-4 -0.00002 -0.00002 -0.00035 -0.00073 0.00178
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
82 21H+1 0.00000 -0.00001 -0.00002 -0.00009 0.00008
83 21H-1 -0.00001 -0.00002 -0.00017 -0.00005 -0.00035
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 21H+3 0.00000 -0.00001 0.00000 -0.00007 0.00006
87 21H-3 -0.00001 -0.00004 -0.00022 -0.00020 -0.00029
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
90 21H+5 0.00000 0.00001 -0.00006 -0.00001 0.00009
91 21H-5 -0.00001 -0.00005 -0.00029 -0.00015 -0.00070
92 2 O 1S 0.57128 -0.00025 -0.10991 0.05046 0.03105
93 2S -0.42624 0.00035 0.18945 -0.08957 -0.05573
94 3S 0.06392 0.00006 0.00673 -0.00474 -0.00334
95 4S 0.00047 0.00026 0.30541 -0.15525 -0.10089
96 5S 0.00335 -0.00045 0.40837 -0.22597 -0.15944
97 6S 0.00155 -0.00031 0.13053 -0.11125 -0.10516
98 7PX 0.00003 0.00001 -0.00115 -0.01545 0.03499
99 7PY 0.00141 0.00015 0.03138 0.05682 0.09620
100 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
101 8PX -0.00002 0.00002 -0.00195 -0.02653 0.06020
102 8PY -0.00029 0.00032 0.05204 0.09687 0.16518
103 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
104 9PX 0.00001 0.00003 -0.00264 -0.03934 0.08918
105 9PY 0.00080 0.00005 0.08455 0.14301 0.24074
106 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
107 10PX 0.00000 0.00014 -0.00164 -0.03014 0.07624
108 10PY 0.00164 -0.00010 0.05705 0.12528 0.21335
109 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
110 11PX 0.00000 0.00006 -0.00058 -0.00359 0.02443
111 11PY 0.00019 0.00000 0.00512 0.03776 0.06926
112 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
113 12D 0 0.00005 -0.00001 -0.00066 -0.00030 -0.00059
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
116 12D+2 -0.00009 -0.00002 -0.00085 -0.00069 -0.00121
117 12D-2 0.00002 0.00000 -0.00005 -0.00028 0.00048
118 13D 0 -0.00014 -0.00002 -0.00210 -0.00149 -0.00281
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
121 13D+2 0.00007 -0.00006 -0.00373 -0.00280 -0.00511
122 13D-2 -0.00003 -0.00001 -0.00014 -0.00143 0.00234
123 14D 0 -0.00022 0.00000 -0.00920 -0.00518 -0.00935
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
126 14D+2 -0.00039 -0.00003 -0.01608 -0.00944 -0.01748
127 14D-2 0.00001 0.00000 -0.00021 -0.00467 0.00745
128 15D 0 -0.00029 0.00000 -0.00690 -0.00468 -0.00988
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
131 15D+2 -0.00046 -0.00004 -0.01128 -0.01088 -0.01774
132 15D-2 0.00000 0.00006 -0.00004 -0.00230 0.00392
133 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
134 16F+1 0.00000 0.00000 0.00000 -0.00001 0.00003
135 16F-1 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001
136 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
138 16F+3 0.00000 0.00000 0.00000 0.00005 -0.00012
139 16F-3 -0.00001 -0.00001 -0.00009 -0.00014 -0.00019
140 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
141 17F+1 0.00000 0.00000 0.00000 0.00017 -0.00029
142 17F-1 -0.00005 -0.00001 -0.00200 -0.00062 -0.00174
143 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
145 17F+3 0.00000 0.00001 0.00003 0.00091 -0.00160
146 17F-3 -0.00008 -0.00003 -0.00287 -0.00110 -0.00289
147 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
148 18F+1 0.00000 -0.00001 -0.00003 0.00013 -0.00007
149 18F-1 -0.00010 -0.00003 -0.00332 -0.00135 -0.00349
150 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
152 18F+3 -0.00001 -0.00002 -0.00006 0.00086 -0.00141
153 18F-3 -0.00016 -0.00004 -0.00474 -0.00229 -0.00501
154 19G 0 0.00001 0.00000 0.00006 0.00004 0.00007
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
156 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
157 19G+2 0.00001 0.00000 0.00010 0.00005 0.00010
158 19G-2 0.00000 0.00000 0.00000 0.00002 -0.00004
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
160 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
161 19G+4 0.00001 0.00000 0.00014 0.00006 0.00015
162 19G-4 0.00000 0.00000 0.00000 0.00007 -0.00011
163 20G 0 0.00001 0.00001 0.00061 0.00020 0.00068
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
165 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
166 20G+2 0.00002 0.00002 0.00092 0.00030 0.00100
167 20G-2 0.00000 0.00000 0.00001 0.00013 -0.00021
168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
169 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
170 20G+4 0.00004 0.00003 0.00129 0.00039 0.00131
171 20G-4 -0.00001 0.00001 0.00001 0.00034 -0.00059
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O O O V V
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V V V V V
Eigenvalues -- 0.17151 0.18991 0.22879 0.27169 0.32963
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178 21H-3 -0.00020 0.00000 -0.00032 0.00000 -0.00259
179 21H+4 0.00000 0.00319 0.00000 -0.00121 0.00000
180 21H-4 0.00000 -0.00024 0.00000 -0.00073 0.00000
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219 13F-2 0.00000 0.00254 0.00000 0.00850 0.00000
220 13F+3 0.00267 0.00000 0.00302 0.00000 0.00732
221 13F-3 0.00422 0.00000 -0.00993 0.00000 0.00480
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224 14F-1 0.00007 0.00000 0.02545 0.00000 -0.01103
225 14F+2 0.00000 0.02304 0.00000 0.05450 0.00000
226 14F-2 0.00000 -0.05541 0.00000 -0.15043 0.00000
227 14F+3 -0.03570 0.00000 -0.10216 0.00000 -0.07326
228 14F-3 0.01480 0.00000 0.01000 0.00000 0.08674
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230 15G+1 0.00000 -0.00295 0.00000 -0.00801 0.00000
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233 15G-2 0.00016 0.00000 0.00221 0.00000 -0.00315
234 15G+3 0.00000 -0.00058 0.00000 -0.00212 0.00000
235 15G-3 0.00000 -0.00412 0.00000 -0.00752 0.00000
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237 15G-4 0.00217 0.00000 0.00382 0.00000 0.00714
26 27 28 29 30
V V V V V
Eigenvalues -- 0.78090 0.81835 0.84761 0.88073 0.90009
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4 4S -2.64723 0.81225 0.00000 -0.78624 0.77533
5 5S 5.65566 -4.17309 0.00000 15.13228 -1.08725
6 6S 1.49394 -3.97418 0.00000 9.88308 -3.72811
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14 9PY 2.05516 6.65970 0.00000 -1.50992 0.86114
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30 13D+2 0.11039 0.03647 0.00000 0.05599 -0.12272
31 13D-2 0.00185 -0.08219 0.00000 -0.07280 -0.01589
32 14D 0 -1.01691 0.46062 0.00000 -1.15339 0.30030
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35 14D+2 -0.15792 2.33657 0.00000 -0.75400 1.72260
36 14D-2 -0.69284 -1.22674 0.00000 -0.14082 0.99106
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40 15D+2 -1.90469 2.69023 0.00000 -1.30364 5.09947
41 15D-2 -1.13669 -0.85987 0.00000 1.69031 1.47738
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48 16F-3 -0.04676 0.01260 0.00000 -0.01487 0.00795
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51 17F-1 0.00169 -0.34211 0.00000 0.13754 -0.10902
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53 17F-2 0.00000 0.00000 -0.02278 0.00000 0.00000
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55 17F-3 0.31303 -0.09819 0.00000 0.32527 -0.09124
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58 18F-1 0.11639 -0.58635 0.00000 0.60729 -0.54368
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60 18F-2 0.00000 0.00000 -0.24274 0.00000 0.00000
61 18F+3 0.75626 0.36395 0.00000 -0.22900 0.37565
62 18F-3 1.21265 -0.63785 0.00000 0.39127 -0.48854
63 19G 0 -0.00064 -0.00238 0.00000 0.00912 -0.00333
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67 19G-2 0.00065 0.01124 0.00000 0.00900 -0.00049
68 19G+3 0.00000 0.00000 -0.00088 0.00000 0.00000
69 19G-3 0.00000 0.00000 -0.00601 0.00000 0.00000
70 19G+4 -0.00765 -0.02441 0.00000 0.00416 -0.00311
71 19G-4 0.00252 -0.01580 0.00000 -0.01183 -0.00215
72 20G 0 0.13593 -0.04240 0.00000 0.06580 -0.03402
73 20G+1 0.00000 0.00000 0.04745 0.00000 0.00000
74 20G-1 0.00000 0.00000 0.13298 0.00000 0.00000
75 20G+2 0.08689 -0.07627 0.00000 0.07804 -0.17930
76 20G-2 0.06631 0.02722 0.00000 -0.05429 -0.06256
77 20G+3 0.00000 0.00000 0.01047 0.00000 0.00000
78 20G-3 0.00000 0.00000 0.20163 0.00000 0.00000
79 20G+4 0.03340 -0.23250 0.00000 0.16838 -0.08500
80 20G-4 -0.20456 0.02214 0.00000 -0.07692 -0.31184
81 21H 0 0.00000 0.00000 0.01993 0.00000 0.00000
82 21H+1 -0.01049 -0.00154 0.00000 -0.00073 -0.01041
83 21H-1 -0.00567 0.01592 0.00000 -0.01497 0.01132
84 21H+2 0.00000 0.00000 0.02072 0.00000 0.00000
85 21H-2 0.00000 0.00000 0.00356 0.00000 0.00000
86 21H+3 -0.01040 -0.00588 0.00000 -0.00039 -0.00328
87 21H-3 -0.02494 0.01381 0.00000 -0.01033 0.00683
88 21H+4 0.00000 0.00000 0.01834 0.00000 0.00000
89 21H-4 0.00000 0.00000 -0.00413 0.00000 0.00000
90 21H+5 -0.00156 0.00313 0.00000 -0.01520 -0.02502
91 21H-5 -0.01520 0.01391 0.00000 -0.00890 0.04292
92 2 O 1S 0.03249 0.01874 0.00000 0.00353 -0.00869
93 2S -0.05920 -0.03417 0.00000 -0.01560 0.01664
94 3S 0.01998 0.02610 0.00000 -0.04494 0.00140
95 4S -0.05377 -0.75629 0.00000 0.53220 -0.28047
96 5S -4.11959 4.51608 0.00000 -3.90065 4.40820
97 6S 2.37371 19.99045 0.00000 -14.49292 10.84073
98 7PX -0.00126 -0.00858 0.00000 0.00921 0.02920
99 7PY -0.00769 0.05698 0.00000 -0.04797 0.03007
100 7PZ 0.00000 0.00000 -0.00265 0.00000 0.00000
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102 8PY 0.06379 -0.01994 0.00000 -0.01831 -0.02449
103 8PZ 0.00000 0.00000 0.02468 0.00000 0.00000
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105 9PY -0.90253 0.94292 0.00000 -0.70584 0.87008
106 9PZ 0.00000 0.00000 -0.05712 0.00000 0.00000
107 10PX 0.95782 0.31985 0.00000 1.05968 3.13475
108 10PY 1.43406 7.79764 0.00000 -5.15795 2.41152
109 10PZ 0.00000 0.00000 -2.49120 0.00000 0.00000
110 11PX -0.07150 0.26242 0.00000 1.16747 1.28365
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112 11PZ 0.00000 0.00000 -0.68622 0.00000 0.00000
113 12D 0 -0.00415 -0.00540 0.00000 -0.00095 0.00020
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115 12D-1 0.00000 0.00000 -0.00622 0.00000 0.00000
116 12D+2 -0.00869 -0.00744 0.00000 0.00443 0.00175
117 12D-2 0.00316 0.00062 0.00000 0.00119 0.00489
118 13D 0 0.02137 0.03954 0.00000 0.00485 -0.00142
119 13D+1 0.00000 0.00000 -0.00503 0.00000 0.00000
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122 13D-2 -0.01277 -0.00329 0.00000 -0.01294 -0.02967
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127 14D-2 0.14519 0.00926 0.00000 0.06151 0.22150
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131 15D+2 -0.99087 -1.76620 0.00000 0.54482 0.11721
132 15D-2 0.66349 0.12957 0.00000 0.46528 1.81958
133 16F 0 0.00000 0.00000 -0.00053 0.00000 0.00000
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136 16F+2 0.00000 0.00000 -0.00172 0.00000 0.00000
137 16F-2 0.00000 0.00000 -0.00117 0.00000 0.00000
138 16F+3 0.00193 0.00137 0.00000 0.00230 0.00129
139 16F-3 -0.00173 0.00466 0.00000 -0.00929 0.00392
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142 17F-1 0.04414 -0.03259 0.00000 0.03226 -0.04155
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146 17F-3 0.02998 -0.04299 0.00000 0.06343 -0.03941
147 18F 0 0.00000 0.00000 0.28022 0.00000 0.00000
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149 18F-1 -0.25963 -0.18606 0.00000 0.09534 0.10569
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151 18F-2 0.00000 0.00000 -0.01380 0.00000 0.00000
152 18F+3 -0.17184 -0.00843 0.00000 -0.12151 -0.46606
153 18F-3 -0.24479 -0.29182 0.00000 0.00599 0.06017
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157 19G+2 -0.00422 0.00183 0.00000 -0.00066 0.00279
158 19G-2 -0.00041 -0.00011 0.00000 0.00116 0.00247
159 19G+3 0.00000 0.00000 0.00018 0.00000 0.00000
160 19G-3 0.00000 0.00000 -0.00316 0.00000 0.00000
161 19G+4 -0.00518 0.00071 0.00000 -0.00295 0.00265
162 19G-4 0.00171 0.00065 0.00000 0.00176 0.00542
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165 20G-1 0.00000 0.00000 0.04741 0.00000 0.00000
166 20G+2 0.02474 0.01231 0.00000 -0.01195 -0.00893
167 20G-2 -0.00415 -0.00194 0.00000 -0.01224 -0.02664
168 20G+3 0.00000 0.00000 -0.00223 0.00000 0.00000
169 20G-3 0.00000 0.00000 0.04648 0.00000 0.00000
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171 20G-4 -0.02925 -0.00799 0.00000 -0.02330 -0.06582
172 21H 0 0.00000 0.00000 -0.00241 0.00000 0.00000
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174 21H-1 0.00253 0.00254 0.00000 -0.00162 -0.00150
175 21H+2 0.00000 0.00000 -0.00356 0.00000 0.00000
176 21H-2 0.00000 0.00000 -0.00030 0.00000 0.00000
177 21H+3 0.00057 0.00098 0.00000 0.00141 0.00231
178 21H-3 0.00248 0.00200 0.00000 -0.00145 -0.00030
179 21H+4 0.00000 0.00000 -0.00381 0.00000 0.00000
180 21H-4 0.00000 0.00000 -0.00016 0.00000 0.00000
181 21H+5 0.00272 0.00064 0.00000 0.00193 0.00579
182 21H-5 0.00237 0.00146 0.00000 -0.00159 0.00153
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184 2S 0.19812 0.40948 0.00000 0.24174 0.07229
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195 8PY 0.78497 0.70330 0.00000 0.48976 0.33669
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209 11D-2 0.14995 0.08399 0.00000 -0.00587 0.06400
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214 12D-2 0.17430 0.99322 0.00000 1.02529 0.27140
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216 13F+1 0.00879 -0.00426 0.00000 -0.00284 0.00238
217 13F-1 -0.00508 0.00334 0.00000 0.00677 0.00091
218 13F+2 0.00000 0.00000 0.00109 0.00000 0.00000
219 13F-2 0.00000 0.00000 0.00104 0.00000 0.00000
220 13F+3 0.00547 -0.00032 0.00000 -0.00868 -0.00498
221 13F-3 0.00722 -0.00445 0.00000 -0.00239 0.00902
222 14F 0 0.00000 0.00000 0.02751 0.00000 0.00000
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224 14F-1 0.00621 -0.06677 0.00000 -0.08708 -0.03949
225 14F+2 0.00000 0.00000 -0.00904 0.00000 0.00000
226 14F-2 0.00000 0.00000 0.02804 0.00000 0.00000
227 14F+3 -0.03410 -0.01699 0.00000 0.12129 0.15236
228 14F-3 0.03233 0.17406 0.00000 0.08353 -0.06007
229 15G 0 -0.00068 -0.00463 0.00000 -0.00420 -0.00030
230 15G+1 0.00000 0.00000 0.00023 0.00000 0.00000
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237 15G-4 0.00145 0.00875 0.00000 0.00030 -0.00735
31 32 33 34 35
V V V V V
Eigenvalues -- 0.98913 1.04710 1.13904 1.18071 1.31297
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226 14F-2 0.00000 -0.02170 0.00000 -0.20627 0.00000
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228 14F-3 -0.09395 0.00000 -0.01169 0.00000 0.02668
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237 15G-4 -0.01352 0.00000 -0.00303 0.00000 -0.00034
46 47 48 49 50
V V V V V
Eigenvalues -- 1.65947 1.76997 1.79234 1.85663 1.90712
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5 5S 0.00000 -4.44288 24.56803 8.13573 -16.80048
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31 13D-2 0.00000 -0.00266 0.05073 -0.15187 0.01201
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41 15D-2 0.00000 -1.17479 -2.08330 0.85177 2.08654
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60 18F-2 0.31119 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 -0.01132 0.02318 0.00624 0.02190
71 19G-4 0.00000 0.00746 -0.00492 -0.01502 0.03319
72 20G 0 0.00000 -0.12981 0.27032 -0.00702 -0.15738
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76 20G-2 0.00000 0.03532 0.20061 -0.16359 -0.26471
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85 21H-2 0.00117 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.02212 -0.05066 -0.00510 0.02298
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89 21H-4 -0.00464 0.00000 0.00000 0.00000 0.00000
90 21H+5 0.00000 -0.01274 0.02894 -0.07068 -0.03029
91 21H-5 0.00000 0.03849 -0.05877 0.04110 0.00379
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93 2S 0.00000 -0.04654 0.02066 0.00808 -0.01393
94 3S 0.00000 -0.11290 0.02992 -0.02813 -0.04669
95 4S 0.00000 -0.18171 0.78563 0.22008 0.30561
96 5S 0.00000 5.60618 -9.30199 -0.53442 -2.25733
97 6S 0.00000 7.59455 -10.20043 1.78111 -4.77887
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102 8PY 0.00000 -0.21631 0.32401 0.05974 0.03738
103 8PZ -0.07007 0.00000 0.00000 0.00000 0.00000
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105 9PY 0.00000 1.54135 -1.74657 -0.03614 -0.32358
106 9PZ -1.13093 0.00000 0.00000 0.00000 0.00000
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108 10PY 0.00000 1.84016 -5.37690 -0.87551 -2.00188
109 10PZ 3.16838 0.00000 0.00000 0.00000 0.00000
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111 11PY 0.00000 0.53844 -0.54981 0.37904 -0.93041
112 11PZ -0.71532 0.00000 0.00000 0.00000 0.00000
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117 12D-2 0.00000 0.00258 -0.00295 0.01415 0.00062
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129 15D+1 0.31990 0.00000 0.00000 0.00000 0.00000
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132 15D-2 0.00000 1.11963 0.45984 2.89804 -0.50134
133 16F 0 0.00630 0.00000 0.00000 0.00000 0.00000
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136 16F+2 0.00933 0.00000 0.00000 0.00000 0.00000
137 16F-2 -0.00113 0.00000 0.00000 0.00000 0.00000
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139 16F-3 0.00000 0.01251 -0.00412 -0.00080 -0.00504
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146 17F-3 0.00000 -0.11278 0.07419 0.00178 0.01503
147 18F 0 -0.20145 0.00000 0.00000 0.00000 0.00000
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150 18F+2 -0.25073 0.00000 0.00000 0.00000 0.00000
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153 18F-3 0.00000 0.27563 0.01318 0.13646 0.04749
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158 19G-2 0.00000 -0.00038 -0.00216 0.00351 -0.00123
159 19G+3 0.00161 0.00000 0.00000 0.00000 0.00000
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162 19G-4 0.00000 0.00219 0.00090 0.01101 -0.00500
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164 20G+1 -0.00351 0.00000 0.00000 0.00000 0.00000
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167 20G-2 0.00000 -0.00409 0.01020 -0.04841 0.00872
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171 20G-4 0.00000 -0.03340 -0.00842 -0.14194 0.04112
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174 21H-1 0.00000 -0.00066 0.00060 -0.00161 -0.00171
175 21H+2 0.00655 0.00000 0.00000 0.00000 0.00000
176 21H-2 -0.00004 0.00000 0.00000 0.00000 0.00000
177 21H+3 0.00000 -0.00018 0.00039 0.00378 -0.00204
178 21H-3 0.00000 -0.00024 -0.00053 -0.00079 -0.00067
179 21H+4 0.00578 0.00000 0.00000 0.00000 0.00000
180 21H-4 -0.00001 0.00000 0.00000 0.00000 0.00000
181 21H+5 0.00000 0.00242 0.00029 0.01119 -0.00559
182 21H-5 0.00000 0.00124 -0.00256 0.00091 0.00381
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186 4S 0.00000 -1.86102 -6.57008 -6.69887 18.52168
187 5S 0.00000 0.60690 -0.10047 0.69880 -0.38378
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218 13F+2 0.00278 0.00000 0.00000 0.00000 0.00000
219 13F-2 0.00166 0.00000 0.00000 0.00000 0.00000
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221 13F-3 0.00000 -0.00379 0.01469 0.00547 -0.01836
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224 14F-1 0.00000 0.03098 0.05087 -0.07604 0.10484
225 14F+2 -0.01087 0.00000 0.00000 0.00000 0.00000
226 14F-2 -0.00955 0.00000 0.00000 0.00000 0.00000
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228 14F-3 0.00000 0.03126 0.12261 0.02024 -0.20939
229 15G 0 0.00000 -0.00034 -0.00034 -0.00106 0.00983
230 15G+1 -0.00078 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
V V V V V
Eigenvalues -- 1.92265 1.96676 2.01099 2.01645 2.04663
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56 57 58 59 60
V V V V V
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219 13F-2 0.00796 0.00000 0.00000 0.00000 0.00094
220 13F+3 0.00000 -0.00540 0.00388 -0.00525 0.00000
221 13F-3 0.00000 -0.00332 0.00399 0.00260 0.00000
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224 14F-1 0.00000 -0.01754 -0.02769 0.14097 0.00000
225 14F+2 -0.00049 0.00000 0.00000 0.00000 -0.13446
226 14F-2 0.03382 0.00000 0.00000 0.00000 0.19501
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228 14F-3 0.00000 0.03370 -0.04078 0.04341 0.00000
229 15G 0 0.00000 -0.00130 0.00246 0.00121 0.00000
230 15G+1 0.00183 0.00000 0.00000 0.00000 0.01739
231 15G-1 -0.00110 0.00000 0.00000 0.00000 -0.01077
232 15G+2 0.00000 0.00530 0.00287 0.00434 0.00000
233 15G-2 0.00000 0.00167 0.00474 0.00342 0.00000
234 15G+3 0.00037 0.00000 0.00000 0.00000 0.00117
235 15G-3 0.00446 0.00000 0.00000 0.00000 0.01777
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237 15G-4 0.00000 0.00864 0.00396 0.01412 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 2.96693 3.02588 3.08696 3.14178 3.14360
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4 4S 0.00000 -2.05214 0.00000 0.00000 -0.47086
5 5S 0.00000 9.13826 0.00000 0.00000 -2.18420
6 6S 0.00000 1.12197 0.00000 0.00000 0.80407
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12 8PZ -0.44112 0.00000 -0.91120 -0.07251 0.00000
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14 9PY 0.00000 0.60880 0.00000 0.00000 3.63739
15 9PZ 1.36968 0.00000 4.77635 0.83578 0.00000
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21 11PZ 0.07885 0.00000 0.18114 0.05163 0.00000
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26 12D-2 0.00000 0.01682 0.00000 0.00000 -0.00245
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28 13D+1 0.02268 0.00000 0.01072 0.06183 0.00000
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30 13D+2 0.00000 0.07611 0.00000 0.00000 0.11798
31 13D-2 0.00000 0.03020 0.00000 0.00000 0.10348
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34 14D-1 0.41034 0.00000 -2.54092 -0.49026 0.00000
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36 14D-2 0.00000 -4.56810 0.00000 0.00000 0.02516
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41 15D-2 0.00000 -1.80907 0.00000 0.00000 -0.79158
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52 17F+2 0.02179 0.00000 -0.85180 -0.14412 0.00000
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55 17F-3 0.00000 0.24138 0.00000 0.00000 -0.34165
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60 18F-2 -1.34613 0.00000 -0.45332 1.10774 0.00000
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62 18F-3 0.00000 1.35705 0.00000 0.00000 -0.70635
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64 19G+1 -0.00847 0.00000 0.03514 0.01705 0.00000
65 19G-1 -0.00345 0.00000 0.02044 0.01577 0.00000
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67 19G-2 0.00000 0.01743 0.00000 0.00000 -0.00674
68 19G+3 -0.02333 0.00000 0.00546 -0.03139 0.00000
69 19G-3 0.01243 0.00000 0.02251 -0.00981 0.00000
70 19G+4 0.00000 0.00718 0.00000 0.00000 0.02156
71 19G-4 0.00000 -0.00801 0.00000 0.00000 0.00593
72 20G 0 0.00000 0.17665 0.00000 0.00000 0.26438
73 20G+1 0.17081 0.00000 -0.19215 0.03496 0.00000
74 20G-1 -0.03257 0.00000 0.42320 -0.03117 0.00000
75 20G+2 0.00000 0.24310 0.00000 0.00000 0.01964
76 20G-2 0.00000 0.30451 0.00000 0.00000 0.10030
77 20G+3 0.14511 0.00000 -0.11311 0.53888 0.00000
78 20G-3 0.07512 0.00000 0.42998 0.21038 0.00000
79 20G+4 0.00000 -0.28066 0.00000 0.00000 -0.75657
80 20G-4 0.00000 0.51161 0.00000 0.00000 -0.00181
81 21H 0 0.02072 0.00000 0.03363 0.01313 0.00000
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83 21H-1 0.00000 -0.00710 0.00000 0.00000 -0.00598
84 21H+2 -0.01094 0.00000 0.02624 0.01451 0.00000
85 21H-2 0.03854 0.00000 0.01432 -0.02882 0.00000
86 21H+3 0.00000 -0.00274 0.00000 0.00000 -0.02951
87 21H-3 0.00000 -0.03485 0.00000 0.00000 -0.00390
88 21H+4 -0.01764 0.00000 0.03949 -0.01297 0.00000
89 21H-4 0.00576 0.00000 0.00511 -0.06573 0.00000
90 21H+5 0.00000 0.08970 0.00000 0.00000 0.02812
91 21H-5 0.00000 -0.03679 0.00000 0.00000 0.00896
92 2 O 1S 0.00000 -0.00708 0.00000 0.00000 0.02999
93 2S 0.00000 0.00603 0.00000 0.00000 -0.03047
94 3S 0.00000 -0.03383 0.00000 0.00000 0.13515
95 4S 0.00000 0.43466 0.00000 0.00000 -1.08347
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99 7PY 0.00000 -0.01399 0.00000 0.00000 -0.00657
100 7PZ -0.00694 0.00000 -0.02926 -0.00396 0.00000
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102 8PY 0.00000 0.06512 0.00000 0.00000 -0.17790
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105 9PY 0.00000 -0.73184 0.00000 0.00000 0.93494
106 9PZ -0.02824 0.00000 -0.37985 -0.05795 0.00000
107 10PX 0.00000 -2.73129 0.00000 0.00000 0.98122
108 10PY 0.00000 -1.24708 0.00000 0.00000 2.83628
109 10PZ -0.34377 0.00000 -4.29204 -0.83507 0.00000
110 11PX 0.00000 -0.62500 0.00000 0.00000 0.20185
111 11PY 0.00000 -0.10886 0.00000 0.00000 0.71567
112 11PZ -0.06668 0.00000 -0.98335 -0.22461 0.00000
113 12D 0 0.00000 -0.03136 0.00000 0.00000 -0.03793
114 12D+1 -0.04956 0.00000 0.01475 -0.04636 0.00000
115 12D-1 0.00433 0.00000 0.02128 0.00247 0.00000
116 12D+2 0.00000 0.00956 0.00000 0.00000 0.03639
117 12D-2 0.00000 0.00311 0.00000 0.00000 0.00236
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122 13D-2 0.00000 0.06979 0.00000 0.00000 -0.02158
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125 14D-1 0.08023 0.00000 0.07929 -0.01174 0.00000
126 14D+2 0.00000 0.39763 0.00000 0.00000 0.33627
127 14D-2 0.00000 -0.27984 0.00000 0.00000 0.05700
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129 15D+1 -0.01096 0.00000 -0.40397 1.88453 0.00000
130 15D-1 -0.32764 0.00000 -3.91812 -0.76949 0.00000
131 15D+2 0.00000 -0.04003 0.00000 0.00000 -1.33206
132 15D-2 0.00000 -2.45416 0.00000 0.00000 0.67546
133 16F 0 0.00590 0.00000 0.00532 -0.00121 0.00000
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135 16F-1 0.00000 -0.00158 0.00000 0.00000 0.01054
136 16F+2 -0.00682 0.00000 0.00012 0.00372 0.00000
137 16F-2 -0.03285 0.00000 -0.00045 0.03655 0.00000
138 16F+3 0.00000 0.01215 0.00000 0.00000 -0.00340
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143 17F+2 0.02659 0.00000 -0.00050 -0.01684 0.00000
144 17F-2 0.13611 0.00000 0.00492 -0.17471 0.00000
145 17F+3 0.00000 -0.04111 0.00000 0.00000 0.01849
146 17F-3 0.00000 0.03953 0.00000 0.00000 -0.03241
147 18F 0 0.22320 0.00000 1.27864 0.18294 0.00000
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149 18F-1 0.00000 0.12078 0.00000 0.00000 0.38972
150 18F+2 -0.08995 0.00000 1.47121 0.40272 0.00000
151 18F-2 -0.89115 0.00000 -0.19043 1.60375 0.00000
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153 18F-3 0.00000 -0.16598 0.00000 0.00000 -0.48928
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155 19G+1 0.00110 0.00000 -0.00064 0.00693 0.00000
156 19G-1 -0.00222 0.00000 -0.02092 -0.00359 0.00000
157 19G+2 0.00000 0.00169 0.00000 0.00000 0.00687
158 19G-2 0.00000 -0.00478 0.00000 0.00000 0.00033
159 19G+3 0.00273 0.00000 -0.00547 0.01686 0.00000
160 19G-3 -0.00281 0.00000 -0.01865 -0.00379 0.00000
161 19G+4 0.00000 -0.00666 0.00000 0.00000 -0.01209
162 19G-4 0.00000 -0.01220 0.00000 0.00000 0.00325
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164 20G+1 -0.00714 0.00000 0.00833 -0.05626 0.00000
165 20G-1 0.01694 0.00000 0.21483 0.03925 0.00000
166 20G+2 0.00000 -0.02208 0.00000 0.00000 -0.03330
167 20G-2 0.00000 0.05899 0.00000 0.00000 -0.00717
168 20G+3 -0.01252 0.00000 0.04272 -0.13372 0.00000
169 20G-3 0.01975 0.00000 0.19014 0.03760 0.00000
170 20G+4 0.00000 0.03107 0.00000 0.00000 0.11331
171 20G-4 0.00000 0.15411 0.00000 0.00000 -0.03057
172 21H 0 -0.00192 0.00000 -0.01408 -0.00266 0.00000
173 21H+1 0.00000 -0.00124 0.00000 0.00000 0.00101
174 21H-1 0.00000 -0.00417 0.00000 0.00000 -0.00502
175 21H+2 -0.00206 0.00000 -0.01942 -0.00379 0.00000
176 21H-2 0.00085 0.00000 0.00236 -0.01066 0.00000
177 21H+3 0.00000 -0.00514 0.00000 0.00000 0.00262
178 21H-3 0.00000 -0.00284 0.00000 0.00000 -0.00123
179 21H+4 -0.00017 0.00000 -0.01759 -0.00387 0.00000
180 21H-4 0.00162 0.00000 0.00411 -0.01971 0.00000
181 21H+5 0.00000 -0.01729 0.00000 0.00000 0.00245
182 21H-5 0.00000 0.00212 0.00000 0.00000 0.01086
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184 2S 0.00000 -0.03244 0.00000 0.00000 0.48228
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186 4S 0.00000 -1.56902 0.00000 0.00000 -5.61580
187 5S 0.00000 0.03870 0.00000 0.00000 -0.15070
188 6PX 0.00000 -0.01765 0.00000 0.00000 0.02876
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195 8PY 0.00000 1.07552 0.00000 0.00000 -1.30051
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198 9PY 0.00000 -0.44571 0.00000 0.00000 0.97493
199 9PZ -1.31898 0.00000 -0.61518 -0.22546 0.00000
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201 10D+1 0.01026 0.00000 -0.01173 0.01288 0.00000
202 10D-1 -0.01793 0.00000 -0.00159 0.00832 0.00000
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206 11D+1 -0.06561 0.00000 0.07416 -0.08677 0.00000
207 11D-1 0.10386 0.00000 -0.00363 -0.03169 0.00000
208 11D+2 0.00000 -0.31699 0.00000 0.00000 -0.19354
209 11D-2 0.00000 0.27141 0.00000 0.00000 -0.04502
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214 12D-2 0.00000 -0.21437 0.00000 0.00000 -0.23669
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217 13F-1 0.00000 -0.00390 0.00000 0.00000 -0.00821
218 13F+2 -0.00713 0.00000 -0.01873 0.00796 0.00000
219 13F-2 -0.00542 0.00000 0.00654 0.01306 0.00000
220 13F+3 0.00000 -0.00162 0.00000 0.00000 0.00137
221 13F-3 0.00000 -0.00316 0.00000 0.00000 0.01385
222 14F 0 0.10847 0.00000 0.15302 0.11343 0.00000
223 14F+1 0.00000 0.13864 0.00000 0.00000 -0.05166
224 14F-1 0.00000 -0.01498 0.00000 0.00000 0.11315
225 14F+2 -0.02148 0.00000 0.11198 -0.13153 0.00000
226 14F-2 0.13182 0.00000 0.03076 -0.04829 0.00000
227 14F+3 0.00000 -0.07234 0.00000 0.00000 -0.23431
228 14F-3 0.00000 0.19998 0.00000 0.00000 -0.04230
229 15G 0 0.00000 -0.00222 0.00000 0.00000 0.00095
230 15G+1 0.00786 0.00000 0.00621 0.00130 0.00000
231 15G-1 -0.00281 0.00000 -0.00394 0.00000 0.00000
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235 15G-3 0.00662 0.00000 0.00959 0.00566 0.00000
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71 72 73 74 75
V V V V V
Eigenvalues -- 3.18868 3.24327 3.32603 3.42606 3.47951
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5 5S 12.21392 -2.81754 -2.78811 0.00000 -10.51379
6 6S 0.92099 -0.78395 -0.03989 0.00000 -1.29718
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76 77 78 79 80
V V V V V
Eigenvalues -- 3.55922 3.59498 3.70031 3.74374 3.75670
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225 14F+2 0.00000 0.14347 0.00000 -0.00383 0.00000
226 14F-2 0.00000 -0.06880 0.00000 -0.67168 0.00000
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228 14F-3 -0.12551 0.00000 -0.25612 0.00000 0.22090
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237 15G-4 -0.01382 0.00000 -0.01766 0.00000 -0.00114
81 82 83 84 85
V V V V V
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220 13F+3 0.00000 0.00000 -0.01089 -0.00753 0.03140
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225 14F+2 -0.22978 0.18487 0.00000 0.00000 0.00000
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228 14F-3 0.00000 0.00000 0.10202 -0.17705 0.38097
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233 15G-2 0.00000 0.00000 0.00773 0.01130 -0.01039
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235 15G-3 0.01240 -0.00441 0.00000 0.00000 0.00000
236 15G+4 0.00000 0.00000 0.00424 0.00176 0.01083
237 15G-4 0.00000 0.00000 0.00606 0.00260 0.02467
86 87 88 89 90
V V V V V
Eigenvalues -- 4.04482 4.07214 4.21387 4.22409 4.30190
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4 4S 0.00000 -0.74980 1.88515 0.00000 -1.62714
5 5S 0.00000 22.17977 15.16881 0.00000 18.39998
6 6S 0.00000 3.90505 2.23358 0.00000 3.18181
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29 13D-1 -0.26563 0.00000 0.00000 -0.29383 0.00000
30 13D+2 0.00000 0.37027 -0.36110 0.00000 0.07466
31 13D-2 0.00000 -0.12108 -0.31515 0.00000 0.02586
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33 14D+1 -0.86807 0.00000 0.00000 -0.53517 0.00000
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36 14D-2 0.00000 1.41580 -1.76849 0.00000 -0.96181
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49 17F 0 0.00534 0.00000 0.00000 -0.20279 0.00000
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52 17F+2 0.05149 0.00000 0.00000 0.36975 0.00000
53 17F-2 0.08712 0.00000 0.00000 0.39689 0.00000
54 17F+3 0.00000 0.29684 0.02649 0.00000 0.25261
55 17F-3 0.00000 1.09073 1.23696 0.00000 1.25985
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62 18F-3 0.00000 1.13200 0.77386 0.00000 -0.15182
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68 19G+3 0.00813 0.00000 0.00000 -0.07475 0.00000
69 19G-3 0.05061 0.00000 0.00000 -0.08851 0.00000
70 19G+4 0.00000 0.05648 -0.03982 0.00000 0.07419
71 19G-4 0.00000 0.03366 -0.09962 0.00000 -0.05052
72 20G 0 0.00000 0.06334 0.09223 0.00000 -0.19527
73 20G+1 -0.45217 0.00000 0.00000 0.11659 0.00000
74 20G-1 0.26228 0.00000 0.00000 0.32674 0.00000
75 20G+2 0.00000 0.55849 -0.14143 0.00000 -0.57525
76 20G-2 0.00000 0.33602 0.28303 0.00000 0.05964
77 20G+3 0.00930 0.00000 0.00000 0.79424 0.00000
78 20G-3 -0.40259 0.00000 0.00000 0.94532 0.00000
79 20G+4 0.00000 0.76906 0.32759 0.00000 -0.32139
80 20G-4 0.00000 -0.15294 -0.00095 0.00000 0.89526
81 21H 0 0.00659 0.00000 0.00000 0.03511 0.00000
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84 21H+2 -0.03582 0.00000 0.00000 -0.00044 0.00000
85 21H-2 0.02796 0.00000 0.00000 0.01113 0.00000
86 21H+3 0.00000 -0.02917 0.02050 0.00000 -0.01153
87 21H-3 0.00000 -0.04551 -0.05105 0.00000 -0.00770
88 21H+4 -0.04647 0.00000 0.00000 0.00133 0.00000
89 21H-4 -0.02581 0.00000 0.00000 -0.04167 0.00000
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91 21H-5 0.00000 -0.13632 0.05819 0.00000 -0.09945
92 2 O 1S 0.00000 -0.05033 -0.01736 0.00000 -0.03498
93 2S 0.00000 0.07139 0.03121 0.00000 0.00230
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95 4S 0.00000 3.41077 0.60338 0.00000 3.38118
96 5S 0.00000 -17.88516 -1.58574 0.00000 -10.99662
97 6S 0.00000 -15.54345 -1.16548 0.00000 -11.03244
98 7PX 0.00000 0.00593 -0.03142 0.00000 -0.02992
99 7PY 0.00000 -0.05052 0.02268 0.00000 -0.09627
100 7PZ -0.00788 0.00000 0.00000 -0.03893 0.00000
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102 8PY 0.00000 0.41997 0.14456 0.00000 0.05831
103 8PZ -0.07865 0.00000 0.00000 -0.06708 0.00000
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105 9PY 0.00000 -4.02742 -0.28526 0.00000 -1.67980
106 9PZ 0.09295 0.00000 0.00000 -0.57924 0.00000
107 10PX 0.00000 0.45490 1.55864 0.00000 -0.01888
108 10PY 0.00000 -13.89159 -2.02991 0.00000 -9.36819
109 10PZ 1.90398 0.00000 0.00000 1.08130 0.00000
110 11PX 0.00000 0.07600 0.21528 0.00000 0.18843
111 11PY 0.00000 -1.81678 -0.06800 0.00000 -1.18063
112 11PZ 0.13619 0.00000 0.00000 0.12525 0.00000
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115 12D-1 0.00371 0.00000 0.00000 -0.00222 0.00000
116 12D+2 0.00000 0.02382 0.01097 0.00000 0.02210
117 12D-2 0.00000 -0.00404 0.00535 0.00000 -0.00803
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120 13D-1 -0.02297 0.00000 0.00000 0.04305 0.00000
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122 13D-2 0.00000 -0.01482 0.00886 0.00000 0.05628
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125 14D-1 0.21571 0.00000 0.00000 -0.33990 0.00000
126 14D+2 0.00000 2.22173 0.45866 0.00000 1.40267
127 14D-2 0.00000 0.09048 -0.00131 0.00000 -0.53609
128 15D 0 0.00000 1.70237 0.52538 0.00000 0.93776
129 15D+1 0.07608 0.00000 0.00000 0.05706 0.00000
130 15D-1 1.17448 0.00000 0.00000 1.17078 0.00000
131 15D+2 0.00000 3.53360 0.75278 0.00000 1.67265
132 15D-2 0.00000 0.31302 1.39394 0.00000 0.19152
133 16F 0 0.00520 0.00000 0.00000 -0.01447 0.00000
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135 16F-1 0.00000 -0.01277 -0.00385 0.00000 -0.02292
136 16F+2 0.00160 0.00000 0.00000 -0.01224 0.00000
137 16F-2 0.00012 0.00000 0.00000 0.00512 0.00000
138 16F+3 0.00000 0.01360 -0.01765 0.00000 -0.01414
139 16F-3 0.00000 -0.00981 0.00627 0.00000 -0.02752
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143 17F+2 -0.01740 0.00000 0.00000 0.07216 0.00000
144 17F-2 0.00448 0.00000 0.00000 -0.04862 0.00000
145 17F+3 0.00000 -0.08743 0.09881 0.00000 0.09378
146 17F-3 0.00000 0.14672 -0.03471 0.00000 0.18671
147 18F 0 -0.14569 0.00000 0.00000 -0.55652 0.00000
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149 18F-1 0.00000 0.36672 0.23334 0.00000 -0.30350
150 18F+2 -0.40190 0.00000 0.00000 -0.45833 0.00000
151 18F-2 0.17047 0.00000 0.00000 0.49923 0.00000
152 18F+3 0.00000 -0.00909 -0.83641 0.00000 -0.02244
153 18F-3 0.00000 1.15362 0.49456 0.00000 0.08144
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156 19G-1 0.00304 0.00000 0.00000 0.00357 0.00000
157 19G+2 0.00000 -0.00930 0.00304 0.00000 -0.00794
158 19G-2 0.00000 0.00529 0.00016 0.00000 -0.00130
159 19G+3 0.00146 0.00000 0.00000 0.00325 0.00000
160 19G-3 0.00205 0.00000 0.00000 0.00681 0.00000
161 19G+4 0.00000 -0.00680 0.00045 0.00000 -0.00866
162 19G-4 0.00000 -0.00035 0.00402 0.00000 0.00368
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164 20G+1 -0.03338 0.00000 0.00000 -0.02841 0.00000
165 20G-1 -0.05150 0.00000 0.00000 -0.01601 0.00000
166 20G+2 0.00000 -0.00889 -0.03961 0.00000 -0.00346
167 20G-2 0.00000 -0.05862 0.00278 0.00000 0.02331
168 20G+3 -0.01611 0.00000 0.00000 -0.04045 0.00000
169 20G-3 -0.04019 0.00000 0.00000 -0.04116 0.00000
170 20G+4 0.00000 -0.07103 -0.01377 0.00000 -0.04533
171 20G-4 0.00000 -0.04698 -0.01872 0.00000 0.00994
172 21H 0 -0.00082 0.00000 0.00000 0.00686 0.00000
173 21H+1 0.00000 -0.00115 0.00105 0.00000 0.00183
174 21H-1 0.00000 -0.00176 -0.00479 0.00000 0.00825
175 21H+2 0.00137 0.00000 0.00000 0.00812 0.00000
176 21H-2 -0.00283 0.00000 0.00000 -0.00750 0.00000
177 21H+3 0.00000 -0.00130 0.00312 0.00000 0.00386
178 21H-3 0.00000 -0.00551 -0.00510 0.00000 0.00218
179 21H+4 0.00823 0.00000 0.00000 0.00428 0.00000
180 21H-4 -0.00502 0.00000 0.00000 -0.01285 0.00000
181 21H+5 0.00000 0.00629 0.00653 0.00000 0.00123
182 21H-5 0.00000 -0.01718 -0.00648 0.00000 -0.01323
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184 2S 0.00000 -0.44952 1.73759 0.00000 0.07490
185 3S 0.00000 3.23091 -11.83965 0.00000 -0.47595
186 4S 0.00000 -0.17690 -8.36753 0.00000 -2.24162
187 5S 0.00000 -0.23910 -0.04033 0.00000 -0.14517
188 6PX 0.00000 -0.00306 0.00388 0.00000 -0.00556
189 6PY 0.00000 0.00293 -0.00228 0.00000 -0.00374
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195 8PY 0.00000 -1.88531 4.05766 0.00000 -0.91636
196 8PZ 0.53324 0.00000 0.00000 -0.84698 0.00000
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208 11D+2 0.00000 0.05352 -0.06886 0.00000 -0.24006
209 11D-2 0.00000 -0.30922 0.70870 0.00000 -0.12257
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214 12D-2 0.00000 -0.99543 1.85449 0.00000 -0.36399
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217 13F-1 0.00000 -0.06489 -0.02434 0.00000 0.05445
218 13F+2 0.03157 0.00000 0.00000 0.00354 0.00000
219 13F-2 -0.05819 0.00000 0.00000 -0.05249 0.00000
220 13F+3 0.00000 -0.00143 -0.04012 0.00000 0.03166
221 13F-3 0.00000 0.03093 -0.01193 0.00000 0.01321
222 14F 0 -0.02882 0.00000 0.00000 -0.34242 0.00000
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224 14F-1 0.00000 0.58018 -0.11030 0.00000 -0.39338
225 14F+2 -0.26496 0.00000 0.00000 -0.14074 0.00000
226 14F-2 0.51454 0.00000 0.00000 0.54397 0.00000
227 14F+3 0.00000 -0.20234 0.69236 0.00000 -0.57151
228 14F-3 0.00000 -0.40760 0.48757 0.00000 0.02196
229 15G 0 0.00000 0.00026 -0.01754 0.00000 0.00049
230 15G+1 0.00744 0.00000 0.00000 0.00414 0.00000
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237 15G-4 0.00000 0.00407 -0.00426 0.00000 0.01725
91 92 93 94 95
V V V V V
Eigenvalues -- 4.41618 4.43586 4.55797 4.57954 4.59833
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V V V V V
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237 15G-4 -0.02161 0.00000 0.00619 -0.04969 -0.01160
101 102 103 104 105
V V V V V
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168 20G+3 0.04032 0.00000 0.00000 0.11732 0.00000
169 20G-3 0.06891 0.00000 0.00000 0.15282 0.00000
170 20G+4 0.00000 -0.02065 -0.10341 0.00000 0.03281
171 20G-4 0.00000 -0.12207 -0.08913 0.00000 0.02293
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174 21H-1 0.00000 -0.00292 -0.00727 0.00000 -0.00707
175 21H+2 0.00210 0.00000 0.00000 -0.00490 0.00000
176 21H-2 -0.00093 0.00000 0.00000 0.00432 0.00000
177 21H+3 0.00000 0.00681 -0.00124 0.00000 -0.00494
178 21H-3 0.00000 -0.00132 -0.00859 0.00000 -0.00483
179 21H+4 -0.00333 0.00000 0.00000 -0.00165 0.00000
180 21H-4 -0.00243 0.00000 0.00000 0.01305 0.00000
181 21H+5 0.00000 0.01288 0.00373 0.00000 -0.01185
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186 4S 0.00000 3.40956 -1.57117 0.00000 -2.36362
187 5S 0.00000 0.32593 -0.51727 0.00000 0.13639
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195 8PY 0.00000 -1.59610 -0.72940 0.00000 2.08447
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198 9PY 0.00000 -0.74538 1.93346 0.00000 0.91363
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209 11D-2 0.00000 0.42722 -0.82205 0.00000 0.56407
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214 12D-2 0.00000 -2.33537 1.70280 0.00000 0.93175
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217 13F-1 0.00000 0.02199 0.07517 0.00000 -0.03404
218 13F+2 -0.14022 0.00000 0.00000 0.04037 0.00000
219 13F-2 -0.05015 0.00000 0.00000 -0.10704 0.00000
220 13F+3 0.00000 0.03675 -0.02989 0.00000 0.02564
221 13F-3 0.00000 0.12120 -0.06000 0.00000 -0.04198
222 14F 0 0.07361 0.00000 0.00000 0.76772 0.00000
223 14F+1 0.00000 0.21543 1.01311 0.00000 -0.53352
224 14F-1 0.00000 -0.19112 -0.73744 0.00000 0.27943
225 14F+2 1.46967 0.00000 0.00000 -0.32832 0.00000
226 14F-2 0.61341 0.00000 0.00000 0.90087 0.00000
227 14F+3 0.00000 -0.31837 0.45895 0.00000 0.05572
228 14F-3 0.00000 -1.53503 0.34254 0.00000 0.62910
229 15G 0 0.00000 -0.00445 -0.02252 0.00000 0.00371
230 15G+1 -0.00258 0.00000 0.00000 0.00620 0.00000
231 15G-1 -0.01237 0.00000 0.00000 -0.00453 0.00000
232 15G+2 0.00000 -0.00298 0.00592 0.00000 -0.00611
233 15G-2 0.00000 0.00142 -0.02834 0.00000 0.00117
234 15G+3 0.03093 0.00000 0.00000 0.00068 0.00000
235 15G-3 -0.00189 0.00000 0.00000 0.00405 0.00000
236 15G+4 0.00000 -0.02303 0.02283 0.00000 0.02208
237 15G-4 0.00000 -0.03456 0.00107 0.00000 0.00026
106 107 108 109 110
V V V V V
Eigenvalues -- 5.41495 5.44525 5.48450 5.86636 5.89876
1 1 C 1S -0.00155 0.00000 0.00911 0.05750 0.00000
2 2S -0.04157 0.00000 -0.04984 -0.37261 0.00000
3 3S -0.00379 0.00000 -0.18489 -0.75045 0.00000
4 4S -2.37546 0.00000 1.70845 -0.61799 0.00000
5 5S 4.17742 0.00000 0.59076 3.07530 0.00000
6 6S 0.10445 0.00000 -0.76265 0.96535 0.00000
7 7PX 0.00075 0.00000 0.07810 0.23189 0.00000
8 7PY -0.01005 0.00000 -0.15128 0.03145 0.00000
9 7PZ 0.00000 0.00052 0.00000 0.00000 -0.11862
10 8PX -0.11605 0.00000 1.12076 0.41852 0.00000
11 8PY 0.59456 0.00000 -2.38538 0.02163 0.00000
12 8PZ 0.00000 0.06632 0.00000 0.00000 -0.39731
13 9PX -0.63961 0.00000 -5.49462 -2.27107 0.00000
14 9PY -0.62934 0.00000 9.88233 0.92921 0.00000
15 9PZ 0.00000 -0.09635 0.00000 0.00000 2.83799
16 10PX -0.66093 0.00000 -2.60867 0.32027 0.00000
17 10PY -1.48643 0.00000 6.38802 -2.29539 0.00000
18 10PZ 0.00000 -0.08684 0.00000 0.00000 1.60527
19 11PX 0.00452 0.00000 0.12349 -0.12296 0.00000
20 11PY -0.01927 0.00000 -0.20307 0.12286 0.00000
21 11PZ 0.00000 0.02290 0.00000 0.00000 -0.13774
22 12D 0 -0.01010 0.00000 -0.00787 -0.05518 0.00000
23 12D+1 0.00000 -0.00515 0.00000 0.00000 0.01144
24 12D-1 0.00000 0.01719 0.00000 0.00000 -0.03749
25 12D+2 -0.07717 0.00000 0.03384 -0.01114 0.00000
26 12D-2 -0.00882 0.00000 -0.01914 -0.02428 0.00000
27 13D 0 0.39207 0.00000 0.00855 0.57637 0.00000
28 13D+1 0.00000 0.18598 0.00000 0.00000 0.17024
29 13D-1 0.00000 -0.20398 0.00000 0.00000 0.24824
30 13D+2 1.38533 0.00000 -0.40511 0.18069 0.00000
31 13D-2 0.07509 0.00000 0.41097 0.34021 0.00000
32 14D 0 -1.56069 0.00000 0.44652 -0.87007 0.00000
33 14D+1 0.00000 -0.55132 0.00000 0.00000 -0.27627
34 14D-1 0.00000 1.17624 0.00000 0.00000 -2.75090
35 14D+2 -2.28879 0.00000 5.24659 -0.24265 0.00000
36 14D-2 -0.90001 0.00000 -2.69600 0.31106 0.00000
37 15D 0 -0.30724 0.00000 0.23242 -0.14729 0.00000
38 15D+1 0.00000 -0.16118 0.00000 0.00000 -0.22877
39 15D-1 0.00000 -0.11649 0.00000 0.00000 -0.24268
40 15D+2 -0.75081 0.00000 1.15149 -0.68356 0.00000
41 15D-2 0.89109 0.00000 -0.91949 0.12965 0.00000
42 16F 0 0.00000 -0.01212 0.00000 0.00000 0.01696
43 16F+1 0.00906 0.00000 -0.06937 0.02093 0.00000
44 16F-1 -0.03713 0.00000 0.14070 -0.02564 0.00000
45 16F+2 0.00000 0.02968 0.00000 0.00000 0.08484
46 16F-2 0.00000 0.01643 0.00000 0.00000 -0.03681
47 16F+3 0.03949 0.00000 0.00794 -0.03083 0.00000
48 16F-3 -0.05100 0.00000 0.08131 0.04109 0.00000
49 17F 0 0.00000 0.06093 0.00000 0.00000 -0.41941
50 17F+1 -0.03704 0.00000 0.77459 0.11220 0.00000
51 17F-1 0.25542 0.00000 -1.62517 0.23284 0.00000
52 17F+2 0.00000 -0.44992 0.00000 0.00000 -1.01478
53 17F-2 0.00000 -0.17231 0.00000 0.00000 0.31419
54 17F+3 -0.54441 0.00000 0.12222 0.67017 0.00000
55 17F-3 0.46654 0.00000 -0.96000 0.16903 0.00000
56 18F 0 0.00000 0.09438 0.00000 0.00000 -0.83607
57 18F+1 0.16650 0.00000 0.43966 -0.02119 0.00000
58 18F-1 0.29358 0.00000 -1.21794 0.32834 0.00000
59 18F+2 0.00000 0.10447 0.00000 0.00000 -0.47869
60 18F-2 0.00000 0.56018 0.00000 0.00000 -0.53905
61 18F+3 1.48636 0.00000 0.64164 -0.03631 0.00000
62 18F-3 0.01662 0.00000 -0.32197 0.39439 0.00000
63 19G 0 0.01647 0.00000 -0.00125 -0.02928 0.00000
64 19G+1 0.00000 0.00682 0.00000 0.00000 0.04206
65 19G-1 0.00000 0.02075 0.00000 0.00000 -0.05113
66 19G+2 0.00581 0.00000 0.03067 -0.02904 0.00000
67 19G-2 0.00044 0.00000 -0.00412 0.00544 0.00000
68 19G+3 0.00000 -0.09786 0.00000 0.00000 0.02941
69 19G-3 0.00000 0.03626 0.00000 0.00000 0.01602
70 19G+4 0.10671 0.00000 0.00601 -0.01230 0.00000
71 19G-4 -0.02931 0.00000 0.03172 0.05725 0.00000
72 20G 0 0.25114 0.00000 -0.19216 0.10704 0.00000
73 20G+1 0.00000 0.15972 0.00000 0.00000 -0.11813
74 20G-1 0.00000 -0.47650 0.00000 0.00000 0.70337
75 20G+2 0.32364 0.00000 -0.87475 0.26970 0.00000
76 20G-2 0.14553 0.00000 0.28357 -0.21105 0.00000
77 20G+3 0.00000 1.33531 0.00000 0.00000 -0.35129
78 20G-3 0.00000 -0.42874 0.00000 0.00000 0.45315
79 20G+4 -0.89488 0.00000 -1.06984 0.26564 0.00000
80 20G-4 0.45073 0.00000 -0.35456 -0.43744 0.00000
81 21H 0 0.00000 -0.01175 0.00000 0.00000 0.04712
82 21H+1 -0.00232 0.00000 -0.00103 0.01832 0.00000
83 21H-1 -0.03753 0.00000 0.01188 0.03398 0.00000
84 21H+2 0.00000 -0.05509 0.00000 0.00000 0.02603
85 21H-2 0.00000 0.03611 0.00000 0.00000 0.07992
86 21H+3 0.02030 0.00000 -0.00347 0.02516 0.00000
87 21H-3 -0.07059 0.00000 0.01868 0.06381 0.00000
88 21H+4 0.00000 -0.00646 0.00000 0.00000 0.00380
89 21H-4 0.00000 -0.02227 0.00000 0.00000 -0.03663
90 21H+5 0.03411 0.00000 0.01036 -0.04204 0.00000
91 21H-5 -0.07437 0.00000 0.08227 0.03286 0.00000
92 2 O 1S 0.00301 0.00000 -0.07634 0.02217 0.00000
93 2S 0.01996 0.00000 0.05294 -0.02356 0.00000
94 3S 0.13954 0.00000 -0.58618 0.14519 0.00000
95 4S -0.10067 0.00000 2.35359 -0.99084 0.00000
96 5S -3.43423 0.00000 7.60564 -0.43785 0.00000
97 6S 0.16998 0.00000 3.35067 -1.84967 0.00000
98 7PX 0.00894 0.00000 -0.03188 -0.03431 0.00000
99 7PY 0.06048 0.00000 0.10730 -0.07672 0.00000
100 7PZ 0.00000 -0.01289 0.00000 0.00000 0.03917
101 8PX 0.20122 0.00000 -0.31557 -0.51790 0.00000
102 8PY 0.49690 0.00000 0.04002 -0.52222 0.00000
103 8PZ 0.00000 -0.21686 0.00000 0.00000 0.66707
104 9PX -0.64454 0.00000 0.65095 1.33034 0.00000
105 9PY -2.09266 0.00000 4.04811 0.40356 0.00000
106 9PZ 0.00000 0.75245 0.00000 0.00000 -1.75804
107 10PX 1.25239 0.00000 0.16177 -0.03989 0.00000
108 10PY 1.12598 0.00000 1.27235 -0.15353 0.00000
109 10PZ 0.00000 0.11556 0.00000 0.00000 -2.43010
110 11PX 0.16662 0.00000 0.00934 0.13189 0.00000
111 11PY 0.13029 0.00000 0.34125 -0.19223 0.00000
112 11PZ 0.00000 -0.02115 0.00000 0.00000 -0.21542
113 12D 0 -0.00522 0.00000 0.00408 -0.00220 0.00000
114 12D+1 0.00000 0.01370 0.00000 0.00000 -0.00078
115 12D-1 0.00000 0.00005 0.00000 0.00000 -0.02794
116 12D+2 -0.03503 0.00000 0.00742 -0.00170 0.00000
117 12D-2 -0.00351 0.00000 0.00654 0.02161 0.00000
118 13D 0 0.04583 0.00000 0.05463 -0.01655 0.00000
119 13D+1 0.00000 -0.02971 0.00000 0.00000 -0.00517
120 13D-1 0.00000 -0.00735 0.00000 0.00000 0.07316
121 13D+2 0.13354 0.00000 0.08969 -0.06580 0.00000
122 13D-2 0.02641 0.00000 0.00076 -0.07096 0.00000
123 14D 0 0.32431 0.00000 -0.66337 -0.01884 0.00000
124 14D+1 0.00000 0.46174 0.00000 0.00000 -0.08516
125 14D-1 0.00000 0.34673 0.00000 0.00000 -1.39227
126 14D+2 -0.26338 0.00000 -1.19530 -0.09212 0.00000
127 14D-2 -0.40067 0.00000 0.27731 0.82623 0.00000
128 15D 0 -0.47755 0.00000 0.30503 -0.18494 0.00000
129 15D+1 0.00000 0.56937 0.00000 0.00000 -0.22029
130 15D-1 0.00000 0.09137 0.00000 0.00000 -1.67788
131 15D+2 -0.98759 0.00000 0.70682 -0.34975 0.00000
132 15D-2 0.27114 0.00000 0.19160 0.17101 0.00000
133 16F 0 0.00000 0.00357 0.00000 0.00000 0.00110
134 16F+1 -0.00243 0.00000 -0.00392 -0.00483 0.00000
135 16F-1 0.00151 0.00000 0.01627 -0.01835 0.00000
136 16F+2 0.00000 0.01176 0.00000 0.00000 0.00459
137 16F-2 0.00000 0.00572 0.00000 0.00000 0.00744
138 16F+3 -0.00986 0.00000 -0.01116 -0.02267 0.00000
139 16F-3 -0.01646 0.00000 0.02215 -0.01354 0.00000
140 17F 0 0.00000 -0.03822 0.00000 0.00000 -0.03049
141 17F+1 0.02269 0.00000 0.02526 0.04446 0.00000
142 17F-1 0.03548 0.00000 -0.15749 0.13893 0.00000
143 17F+2 0.00000 -0.09279 0.00000 0.00000 -0.06587
144 17F-2 0.00000 -0.06172 0.00000 0.00000 -0.05546
145 17F+3 0.06659 0.00000 0.08620 0.20846 0.00000
146 17F-3 0.21799 0.00000 -0.21299 0.09986 0.00000
147 18F 0 0.00000 -0.04628 0.00000 0.00000 0.70382
148 18F+1 0.11592 0.00000 -0.04705 -0.11705 0.00000
149 18F-1 -0.22625 0.00000 0.23945 -0.11413 0.00000
150 18F+2 0.00000 0.02620 0.00000 0.00000 0.80286
151 18F-2 0.00000 0.71033 0.00000 0.00000 -0.16017
152 18F+3 0.23251 0.00000 -0.22096 -0.47793 0.00000
153 18F-3 -0.85614 0.00000 0.32473 -0.23596 0.00000
154 19G 0 0.00694 0.00000 -0.00488 0.01491 0.00000
155 19G+1 0.00000 0.01838 0.00000 0.00000 0.04813
156 19G-1 0.00000 -0.01367 0.00000 0.00000 0.01346
157 19G+2 -0.00918 0.00000 0.01493 0.00217 0.00000
158 19G-2 0.01354 0.00000 -0.00837 -0.00245 0.00000
159 19G+3 0.00000 -0.00314 0.00000 0.00000 -0.02376
160 19G-3 0.00000 0.01617 0.00000 0.00000 -0.01228
161 19G+4 -0.01154 0.00000 0.00550 0.00797 0.00000
162 19G-4 -0.00400 0.00000 -0.00366 -0.01516 0.00000
163 20G 0 -0.07403 0.00000 0.06924 -0.13263 0.00000
164 20G+1 0.00000 -0.15026 0.00000 0.00000 -0.39915
165 20G-1 0.00000 0.08200 0.00000 0.00000 -0.06156
166 20G+2 0.04205 0.00000 -0.06981 -0.02716 0.00000
167 20G-2 -0.08771 0.00000 0.07274 0.01868 0.00000
168 20G+3 0.00000 0.00838 0.00000 0.00000 0.21338
169 20G-3 0.00000 -0.15830 0.00000 0.00000 0.15251
170 20G+4 0.05276 0.00000 0.03468 -0.06198 0.00000
171 20G-4 0.08055 0.00000 0.03587 0.12512 0.00000
172 21H 0 0.00000 -0.00334 0.00000 0.00000 -0.00908
173 21H+1 0.00004 0.00000 -0.00050 0.00052 0.00000
174 21H-1 0.00257 0.00000 -0.00425 0.00088 0.00000
175 21H+2 0.00000 -0.00406 0.00000 0.00000 -0.01073
176 21H-2 0.00000 -0.00935 0.00000 0.00000 -0.00202
177 21H+3 -0.00103 0.00000 -0.00071 0.00258 0.00000
178 21H-3 0.00840 0.00000 -0.00606 0.00333 0.00000
179 21H+4 0.00000 -0.00092 0.00000 0.00000 -0.00537
180 21H-4 0.00000 -0.01112 0.00000 0.00000 0.00247
181 21H+5 -0.00680 0.00000 0.00588 0.00895 0.00000
182 21H-5 0.01720 0.00000 -0.00374 0.00669 0.00000
183 3 H 1S 0.00671 0.00000 0.01251 0.00536 0.00000
184 2S -0.21177 0.00000 -0.05267 0.10868 0.00000
185 3S -0.85789 0.00000 -7.85940 -0.92550 0.00000
186 4S -0.48858 0.00000 -4.52331 -0.50866 0.00000
187 5S 0.01686 0.00000 0.46722 -0.13918 0.00000
188 6PX -0.02518 0.00000 -0.04808 -0.06072 0.00000
189 6PY -0.03255 0.00000 -0.03612 0.06611 0.00000
190 6PZ 0.00000 -0.01775 0.00000 0.00000 -0.13455
191 7PX 0.22032 0.00000 0.40538 0.47882 0.00000
192 7PY 0.26871 0.00000 0.22069 -0.52592 0.00000
193 7PZ 0.00000 0.14560 0.00000 0.00000 1.03776
194 8PX -1.53892 0.00000 -3.58203 -0.74154 0.00000
195 8PY -1.04437 0.00000 1.86438 0.94380 0.00000
196 8PZ 0.00000 -0.33664 0.00000 0.00000 -0.93490
197 9PX -0.42579 0.00000 -2.04806 -0.55942 0.00000
198 9PY 0.60624 0.00000 0.69537 0.30574 0.00000
199 9PZ 0.00000 -0.00768 0.00000 0.00000 -0.56829
200 10D 0 0.08106 0.00000 -0.02691 0.06997 0.00000
201 10D+1 0.00000 0.11819 0.00000 0.00000 -0.11511
202 10D-1 0.00000 0.17941 0.00000 0.00000 0.04302
203 10D+2 0.07019 0.00000 -0.08626 -0.01782 0.00000
204 10D-2 -0.01489 0.00000 0.00090 0.08849 0.00000
205 11D 0 -0.51452 0.00000 0.29427 -0.53349 0.00000
206 11D+1 0.00000 -0.78246 0.00000 0.00000 0.85875
207 11D-1 0.00000 -1.14793 0.00000 0.00000 -0.32694
208 11D+2 -0.60435 0.00000 0.56115 0.19271 0.00000
209 11D-2 0.06826 0.00000 0.22353 -0.67789 0.00000
210 12D 0 0.66305 0.00000 0.40792 0.38976 0.00000
211 12D+1 0.00000 -0.14314 0.00000 0.00000 -0.75130
212 12D-1 0.00000 0.24467 0.00000 0.00000 0.52379
213 12D+2 0.29435 0.00000 -0.89575 -0.21144 0.00000
214 12D-2 0.24607 0.00000 0.45696 0.80732 0.00000
215 13F 0 0.00000 -0.01028 0.00000 0.00000 0.00805
216 13F+1 0.01478 0.00000 0.00565 0.01870 0.00000
217 13F-1 0.04301 0.00000 0.00933 -0.01888 0.00000
218 13F+2 0.00000 0.06607 0.00000 0.00000 -0.00426
219 13F-2 0.00000 0.04537 0.00000 0.00000 -0.00244
220 13F+3 -0.10936 0.00000 0.01910 0.00429 0.00000
221 13F-3 0.02034 0.00000 0.05795 0.01013 0.00000
222 14F 0 0.00000 0.20778 0.00000 0.00000 -0.00465
223 14F+1 -0.06799 0.00000 0.03105 -0.16113 0.00000
224 14F-1 -0.40392 0.00000 -0.15500 0.16969 0.00000
225 14F+2 0.00000 -0.82245 0.00000 0.00000 0.08527
226 14F-2 0.00000 -0.38105 0.00000 0.00000 0.16120
227 14F+3 0.78649 0.00000 -0.13627 -0.00659 0.00000
228 14F-3 -0.10081 0.00000 -0.30971 -0.07262 0.00000
229 15G 0 -0.00196 0.00000 0.00137 -0.00099 0.00000
230 15G+1 0.00000 0.00537 0.00000 0.00000 0.00609
231 15G-1 0.00000 0.00242 0.00000 0.00000 -0.00453
232 15G+2 0.00303 0.00000 0.00149 0.00601 0.00000
233 15G-2 -0.00241 0.00000 0.00600 -0.00513 0.00000
234 15G+3 0.00000 -0.00864 0.00000 0.00000 0.00768
235 15G-3 0.00000 0.01214 0.00000 0.00000 0.00363
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237 15G-4 0.00567 0.00000 0.00815 0.00618 0.00000
111 112 113 114 115
V V V V V
Eigenvalues -- 6.04669 6.05057 6.13055 6.32742 6.41124
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2 2S 0.00000 0.07198 0.00000 0.25570 0.00733
3 3S 0.00000 0.03415 0.00000 0.43320 0.16592
4 4S 0.00000 0.83849 0.00000 1.47942 0.02162
5 5S 0.00000 -0.02124 0.00000 -4.25481 -1.24862
6 6S 0.00000 0.08611 0.00000 -0.10004 0.20480
7 7PX 0.00000 -0.01626 0.00000 -0.07800 0.02846
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116 117 118 119 120
V V V V V
Eigenvalues -- 6.52228 6.60968 6.94230 7.01314 7.06686
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31 13D-2 0.21143 0.00000 -0.01753 0.37353 0.00000
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70 19G+4 -0.05302 0.00000 0.02238 0.03497 0.00000
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126 127 128 129 130
V V V V V
Eigenvalues -- 7.38504 7.49875 7.51616 7.56034 7.66023
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6 6S -0.34096 0.00000 -1.04767 0.49508 0.00000
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14 9PY 10.65996 0.00000 -6.62097 3.68760 0.00000
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53 17F-2 0.00000 1.12287 0.00000 0.00000 -0.31284
54 17F+3 1.13919 0.00000 -2.34286 -0.20218 0.00000
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61 18F+3 1.09622 0.00000 -0.79318 -0.86390 0.00000
62 18F-3 -0.13434 0.00000 -0.44553 -0.54479 0.00000
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66 19G+2 -0.12326 0.00000 0.00357 -0.04678 0.00000
67 19G-2 0.08884 0.00000 0.04379 0.04043 0.00000
68 19G+3 0.00000 -0.02266 0.00000 0.00000 0.00644
69 19G-3 0.00000 -0.02107 0.00000 0.00000 -0.16909
70 19G+4 -0.04579 0.00000 -0.02993 0.00172 0.00000
71 19G-4 -0.14724 0.00000 0.13956 0.03845 0.00000
72 20G 0 -0.00427 0.00000 -0.34698 0.38662 0.00000
73 20G+1 0.00000 0.18019 0.00000 0.00000 0.11954
74 20G-1 0.00000 0.09078 0.00000 0.00000 -0.17689
75 20G+2 0.12627 0.00000 -0.17652 0.11411 0.00000
76 20G-2 0.30258 0.00000 -0.35139 0.01905 0.00000
77 20G+3 0.00000 0.73236 0.00000 0.00000 -0.03936
78 20G-3 0.00000 -0.19037 0.00000 0.00000 0.11804
79 20G+4 -0.89395 0.00000 0.75932 -0.63987 0.00000
80 20G-4 0.92486 0.00000 -0.00303 -0.08089 0.00000
81 21H 0 0.00000 -0.07070 0.00000 0.00000 -0.06346
82 21H+1 -0.09602 0.00000 0.07213 0.05862 0.00000
83 21H-1 0.30431 0.00000 0.01726 -0.04239 0.00000
84 21H+2 0.00000 -0.01731 0.00000 0.00000 -0.45919
85 21H-2 0.00000 -0.06279 0.00000 0.00000 -0.19564
86 21H+3 -0.03133 0.00000 0.16810 0.07020 0.00000
87 21H-3 0.00410 0.00000 -0.04683 -0.15306 0.00000
88 21H+4 0.00000 0.01175 0.00000 0.00000 -0.24368
89 21H-4 0.00000 -0.22050 0.00000 0.00000 0.11396
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91 21H-5 -0.16746 0.00000 -0.01556 0.28059 0.00000
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93 2S -0.03706 0.00000 0.01444 0.01180 0.00000
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96 5S 5.19800 0.00000 -1.20605 3.93173 0.00000
97 6S 3.96074 0.00000 -0.51413 2.02084 0.00000
98 7PX 0.00672 0.00000 -0.00695 -0.01025 0.00000
99 7PY 0.04101 0.00000 0.01025 0.00239 0.00000
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104 9PX -0.54068 0.00000 -0.22570 -0.13849 0.00000
105 9PY 1.79588 0.00000 -0.65677 1.55257 0.00000
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107 10PX 0.48799 0.00000 -3.00085 -0.76557 0.00000
108 10PY 3.53482 0.00000 0.90313 2.32646 0.00000
109 10PZ 0.00000 0.39320 0.00000 0.00000 3.28668
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112 11PZ 0.00000 0.01754 0.00000 0.00000 0.27830
113 12D 0 -0.03233 0.00000 -0.00503 -0.02386 0.00000
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115 12D-1 0.00000 0.00468 0.00000 0.00000 0.03382
116 12D+2 -0.00921 0.00000 -0.00018 0.00539 0.00000
117 12D-2 0.00824 0.00000 -0.00201 -0.01620 0.00000
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125 14D-1 0.00000 0.14190 0.00000 0.00000 1.01693
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127 14D-2 -0.20348 0.00000 -0.69347 -0.31846 0.00000
128 15D 0 -0.57546 0.00000 -0.75956 0.64131 0.00000
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130 15D-1 0.00000 0.25862 0.00000 0.00000 2.29456
131 15D+2 -0.69370 0.00000 -0.78054 -1.49249 0.00000
132 15D-2 0.18033 0.00000 -2.51767 -0.33711 0.00000
133 16F 0 0.00000 -0.00469 0.00000 0.00000 -0.03676
134 16F+1 -0.00449 0.00000 0.01359 -0.00438 0.00000
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137 16F-2 0.00000 0.07156 0.00000 0.00000 -0.00040
138 16F+3 -0.00464 0.00000 -0.00125 0.02652 0.00000
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144 17F-2 0.00000 -0.72198 0.00000 0.00000 -0.00061
145 17F+3 0.08043 0.00000 -0.12263 -0.32454 0.00000
146 17F-3 -0.15682 0.00000 -0.14420 0.51707 0.00000
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151 18F-2 0.00000 1.74571 0.00000 0.00000 -0.09527
152 18F+3 -0.03481 0.00000 1.79670 0.35588 0.00000
153 18F-3 -0.11220 0.00000 -0.32103 -1.53428 0.00000
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156 19G-1 0.00000 0.00375 0.00000 0.00000 0.04373
157 19G+2 0.01123 0.00000 -0.04012 0.03903 0.00000
158 19G-2 -0.00335 0.00000 -0.03642 0.00163 0.00000
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160 19G-3 0.00000 0.00656 0.00000 0.00000 0.03553
161 19G+4 0.00614 0.00000 -0.03667 -0.08604 0.00000
162 19G-4 -0.00201 0.00000 -0.09466 -0.00183 0.00000
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165 20G-1 0.00000 -0.04954 0.00000 0.00000 -0.61911
166 20G+2 -0.10055 0.00000 0.46535 -0.42979 0.00000
167 20G-2 0.04647 0.00000 0.44356 -0.01389 0.00000
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170 20G+4 -0.02899 0.00000 0.39955 1.01931 0.00000
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174 21H-1 0.01899 0.00000 0.00852 -0.01069 0.00000
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176 21H-2 0.00000 -0.01213 0.00000 0.00000 0.00743
177 21H+3 0.01201 0.00000 -0.01928 -0.00660 0.00000
178 21H-3 0.01773 0.00000 0.00899 0.00374 0.00000
179 21H+4 0.00000 0.00364 0.00000 0.00000 0.03064
180 21H-4 0.00000 -0.01352 0.00000 0.00000 -0.00585
181 21H+5 0.00668 0.00000 -0.03586 -0.01108 0.00000
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186 4S -4.05462 0.00000 6.15136 -2.58733 0.00000
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217 13F-1 0.00989 0.00000 0.01684 0.00842 0.00000
218 13F+2 0.00000 -0.00610 0.00000 0.00000 0.00828
219 13F-2 0.00000 0.01271 0.00000 0.00000 -0.00358
220 13F+3 0.01678 0.00000 -0.02644 0.01261 0.00000
221 13F-3 0.00008 0.00000 -0.04383 0.01460 0.00000
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226 14F-2 0.00000 -0.19101 0.00000 0.00000 0.20596
227 14F+3 -0.76527 0.00000 0.78682 0.23274 0.00000
228 14F-3 0.55077 0.00000 -0.11531 -0.04266 0.00000
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V V V V V
Eigenvalues -- 7.67098 7.78622 7.80549 7.88113 8.26780
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136 137 138 139 140
V V V V V
Eigenvalues -- 8.42225 8.52557 8.60791 8.74732 8.81008
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75 20G+2 0.00000 0.21618 -0.36572 0.00000 0.51558
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89 21H-4 -0.10734 0.00000 0.00000 0.24572 0.00000
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141 142 143 144 145
V V V V V
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173 21H+1 0.00000 0.00432 0.00000 0.01554 0.00000
174 21H-1 0.00000 -0.03689 0.00000 0.02853 0.00000
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176 21H-2 -0.03413 0.00000 -0.00438 0.00000 -0.00527
177 21H+3 0.00000 0.02079 0.00000 0.01948 0.00000
178 21H-3 0.00000 -0.01227 0.00000 -0.01118 0.00000
179 21H+4 -0.00192 0.00000 -0.03900 0.00000 -0.01851
180 21H-4 -0.01018 0.00000 0.01614 0.00000 0.01135
181 21H+5 0.00000 0.00320 0.00000 -0.01961 0.00000
182 21H-5 0.00000 -0.00944 0.00000 0.00505 0.00000
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184 2S 0.00000 0.10049 0.00000 1.28891 0.00000
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186 4S 0.00000 -2.28524 0.00000 -0.62943 0.00000
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204 10D-2 0.00000 -0.09822 0.00000 -0.05186 0.00000
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209 11D-2 0.00000 0.76485 0.00000 0.21630 0.00000
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214 12D-2 0.00000 0.39402 0.00000 0.63139 0.00000
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218 13F+2 -0.04242 0.00000 0.10299 0.00000 0.07043
219 13F-2 -0.02911 0.00000 0.04577 0.00000 0.02179
220 13F+3 0.00000 -0.03814 0.00000 -0.07699 0.00000
221 13F-3 0.00000 0.01259 0.00000 -0.04255 0.00000
222 14F 0 0.28215 0.00000 0.04200 0.00000 0.09993
223 14F+1 0.00000 0.14009 0.00000 -0.28436 0.00000
224 14F-1 0.00000 -0.32626 0.00000 0.06851 0.00000
225 14F+2 0.17948 0.00000 -0.30828 0.00000 -0.45655
226 14F-2 0.41099 0.00000 -0.06176 0.00000 -0.11964
227 14F+3 0.00000 0.48337 0.00000 0.16106 0.00000
228 14F-3 0.00000 -0.13054 0.00000 0.11031 0.00000
229 15G 0 0.00000 -0.03370 0.00000 -0.02021 0.00000
230 15G+1 0.03697 0.00000 -0.01469 0.00000 0.04401
231 15G-1 -0.02442 0.00000 -0.02767 0.00000 -0.01397
232 15G+2 0.00000 0.04698 0.00000 0.04617 0.00000
233 15G-2 0.00000 0.01117 0.00000 0.00573 0.00000
234 15G+3 -0.00043 0.00000 0.05712 0.00000 0.01428
235 15G-3 0.06522 0.00000 0.02672 0.00000 0.00507
236 15G+4 0.00000 0.03610 0.00000 -0.01090 0.00000
237 15G-4 0.00000 -0.03216 0.00000 -0.00345 0.00000
146 147 148 149 150
V V V V V
Eigenvalues -- 9.34109 9.50082 9.54150 9.81712 9.81747
1 1 C 1S 0.02142 0.00000 0.00103 0.00000 0.01146
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3 3S -1.33075 0.00000 -0.70133 0.00000 -3.83733
4 4S 0.42983 0.00000 1.39541 0.00000 5.87720
5 5S 6.58445 0.00000 1.68876 0.00000 15.90007
6 6S 1.09901 0.00000 0.06399 0.00000 2.12460
7 7PX 0.38467 0.00000 0.38536 0.00000 0.72996
8 7PY -0.09054 0.00000 0.07173 0.00000 -0.00891
9 7PZ 0.00000 -0.08126 0.00000 0.05825 0.00000
10 8PX -1.36743 0.00000 -0.50945 0.00000 -0.82713
11 8PY 0.47606 0.00000 -1.04379 0.00000 0.12294
12 8PZ 0.00000 0.27286 0.00000 0.28153 0.00000
13 9PX 4.92925 0.00000 -3.25103 0.00000 -6.77485
14 9PY -2.39222 0.00000 8.27958 0.00000 -1.85971
15 9PZ 0.00000 -0.40647 0.00000 -3.32037 0.00000
16 10PX 0.84188 0.00000 -1.27808 0.00000 -2.82757
17 10PY -0.53103 0.00000 2.67835 0.00000 -1.01467
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19 11PX -0.13998 0.00000 -0.04030 0.00000 -0.01493
20 11PY 0.00445 0.00000 0.04311 0.00000 0.03565
21 11PZ 0.00000 -0.02327 0.00000 0.09824 0.00000
22 12D 0 -0.05966 0.00000 -0.05563 0.00000 -0.06891
23 12D+1 0.00000 0.04595 0.00000 0.01209 0.00000
24 12D-1 0.00000 0.00472 0.00000 -0.01481 0.00000
25 12D+2 0.01140 0.00000 0.05303 0.00000 0.07197
26 12D-2 -0.10328 0.00000 -0.00919 0.00000 -0.06647
27 13D 0 0.08815 0.00000 0.00602 0.00000 -0.55700
28 13D+1 0.00000 -0.20880 0.00000 -0.05029 0.00000
29 13D-1 0.00000 0.05502 0.00000 0.26895 0.00000
30 13D+2 0.09933 0.00000 0.11403 0.00000 -0.41212
31 13D-2 0.23956 0.00000 -0.14231 0.00000 -0.36228
32 14D 0 -1.34852 0.00000 -1.45847 0.00000 -2.83428
33 14D+1 0.00000 1.75721 0.00000 0.40779 0.00000
34 14D-1 0.00000 -1.28730 0.00000 2.57721 0.00000
35 14D+2 -1.96508 0.00000 2.32410 0.00000 -0.50040
36 14D-2 -6.17555 0.00000 -4.12274 0.00000 -1.20961
37 15D 0 -0.35464 0.00000 -0.14607 0.00000 -0.66784
38 15D+1 0.00000 0.15820 0.00000 0.05542 0.00000
39 15D-1 0.00000 -0.19084 0.00000 0.42625 0.00000
40 15D+2 -0.30543 0.00000 0.25295 0.00000 -0.20090
41 15D-2 -1.38524 0.00000 -0.59825 0.00000 -0.49553
42 16F 0 0.00000 0.44575 0.00000 -0.27699 0.00000
43 16F+1 -0.01401 0.00000 0.14439 0.00000 -0.62689
44 16F-1 -0.09351 0.00000 0.45731 0.00000 -0.16023
45 16F+2 0.00000 -0.21811 0.00000 -0.48551 0.00000
46 16F-2 0.00000 -0.43243 0.00000 0.04711 0.00000
47 16F+3 -0.03536 0.00000 -0.00442 0.00000 -0.20663
48 16F-3 -0.05955 0.00000 -0.22396 0.00000 -0.43591
49 17F 0 0.00000 -0.13700 0.00000 0.94546 0.00000
50 17F+1 -0.32865 0.00000 0.20354 0.00000 1.19224
51 17F-1 0.05404 0.00000 -0.37621 0.00000 0.27244
52 17F+2 0.00000 -0.07471 0.00000 1.19523 0.00000
53 17F-2 0.00000 0.05546 0.00000 -0.04936 0.00000
54 17F+3 -1.54817 0.00000 -0.00409 0.00000 0.83051
55 17F-3 0.38075 0.00000 0.23884 0.00000 1.86971
56 18F 0 0.00000 0.29533 0.00000 0.44471 0.00000
57 18F+1 -0.29815 0.00000 0.16586 0.00000 0.19622
58 18F-1 -0.18759 0.00000 0.28031 0.00000 0.04841
59 18F+2 0.00000 -0.25473 0.00000 0.38356 0.00000
60 18F-2 0.00000 -0.29946 0.00000 0.01326 0.00000
61 18F+3 -1.30711 0.00000 0.01963 0.00000 0.05773
62 18F-3 0.15390 0.00000 -0.02064 0.00000 0.74989
63 19G 0 -0.06533 0.00000 -0.27253 0.00000 -0.14023
64 19G+1 0.00000 0.19680 0.00000 0.31905 0.00000
65 19G-1 0.00000 -0.01798 0.00000 0.09924 0.00000
66 19G+2 0.08611 0.00000 -0.27208 0.00000 0.26164
67 19G-2 -0.20182 0.00000 0.07150 0.00000 0.13699
68 19G+3 0.00000 0.36856 0.00000 -0.06144 0.00000
69 19G-3 0.00000 -0.01104 0.00000 -0.06637 0.00000
70 19G+4 0.08470 0.00000 0.03947 0.00000 0.06308
71 19G-4 -0.17600 0.00000 0.03196 0.00000 0.23624
72 20G 0 0.21116 0.00000 0.81844 0.00000 0.19645
73 20G+1 0.00000 -0.71977 0.00000 -0.30290 0.00000
74 20G-1 0.00000 0.31400 0.00000 -0.19694 0.00000
75 20G+2 -0.05416 0.00000 0.72057 0.00000 -0.17843
76 20G-2 0.89831 0.00000 0.24627 0.00000 -0.08131
77 20G+3 0.00000 -1.25246 0.00000 -0.22169 0.00000
78 20G-3 0.00000 -0.25464 0.00000 -0.26500 0.00000
79 20G+4 -0.79126 0.00000 -0.81043 0.00000 0.12146
80 20G-4 1.65439 0.00000 0.14594 0.00000 -0.89193
81 21H 0 0.00000 -0.25436 0.00000 0.10648 0.00000
82 21H+1 -0.18693 0.00000 0.01319 0.00000 0.01390
83 21H-1 0.34075 0.00000 -0.81373 0.00000 -0.00723
84 21H+2 0.00000 -0.02926 0.00000 0.25978 0.00000
85 21H-2 0.00000 0.20060 0.00000 -0.01819 0.00000
86 21H+3 -0.06227 0.00000 -0.08098 0.00000 0.07474
87 21H-3 -0.02731 0.00000 -0.51847 0.00000 0.01279
88 21H+4 0.00000 0.26279 0.00000 0.34652 0.00000
89 21H-4 0.00000 0.91515 0.00000 0.15099 0.00000
90 21H+5 0.94761 0.00000 0.05565 0.00000 0.00981
91 21H-5 0.19815 0.00000 0.20780 0.00000 0.17498
92 2 O 1S -0.00873 0.00000 0.00835 0.00000 0.00436
93 2S 0.00040 0.00000 0.00623 0.00000 -0.05803
94 3S -0.18794 0.00000 0.24750 0.00000 -0.27378
95 4S 1.66854 0.00000 -1.88376 0.00000 1.80613
96 5S -4.49272 0.00000 4.96740 0.00000 -7.21766
97 6S -2.80667 0.00000 3.34938 0.00000 -4.59725
98 7PX 0.05400 0.00000 0.02107 0.00000 -0.06274
99 7PY 0.05234 0.00000 -0.05850 0.00000 0.05690
100 7PZ 0.00000 0.01294 0.00000 -0.11903 0.00000
101 8PX 0.56106 0.00000 0.08914 0.00000 -0.16542
102 8PY 0.44848 0.00000 -0.52531 0.00000 0.54345
103 8PZ 0.00000 0.03106 0.00000 -0.19141 0.00000
104 9PX -2.62212 0.00000 -0.32397 0.00000 0.83113
105 9PY -1.27624 0.00000 1.45757 0.00000 -2.50944
106 9PZ 0.00000 -0.10458 0.00000 0.48195 0.00000
107 10PX -4.97846 0.00000 -1.36293 0.00000 1.03539
108 10PY -2.88610 0.00000 3.51693 0.00000 -4.69050
109 10PZ 0.00000 -0.69216 0.00000 3.39497 0.00000
110 11PX -0.15621 0.00000 -0.00896 0.00000 -0.03432
111 11PY -0.26813 0.00000 0.37631 0.00000 -0.44438
112 11PZ 0.00000 -0.00528 0.00000 -0.03762 0.00000
113 12D 0 0.01930 0.00000 0.01484 0.00000 0.01292
114 12D+1 0.00000 -0.04043 0.00000 -0.00721 0.00000
115 12D-1 0.00000 -0.01348 0.00000 0.08463 0.00000
116 12D+2 0.01611 0.00000 -0.05164 0.00000 0.03056
117 12D-2 -0.07764 0.00000 -0.02521 0.00000 0.03294
118 13D 0 -0.21507 0.00000 -0.24786 0.00000 -0.17722
119 13D+1 0.00000 0.51033 0.00000 0.10288 0.00000
120 13D-1 0.00000 0.24968 0.00000 -1.50110 0.00000
121 13D+2 -0.11639 0.00000 0.56146 0.00000 -0.45937
122 13D-2 1.16039 0.00000 0.39408 0.00000 -0.65513
123 14D 0 0.51910 0.00000 0.54852 0.00000 0.83374
124 14D+1 0.00000 -1.18517 0.00000 -0.23335 0.00000
125 14D-1 0.00000 -0.42934 0.00000 2.36850 0.00000
126 14D+2 0.42230 0.00000 -1.31197 0.00000 1.65675
127 14D-2 -3.75259 0.00000 -0.80640 0.00000 1.43717
128 15D 0 0.31133 0.00000 -0.05224 0.00000 0.57796
129 15D+1 0.00000 -0.45628 0.00000 -0.08967 0.00000
130 15D-1 0.00000 -0.38919 0.00000 1.83522 0.00000
131 15D+2 0.49521 0.00000 -0.92816 0.00000 1.04909
132 15D-2 -2.50481 0.00000 -0.81226 0.00000 0.46798
133 16F 0 0.00000 0.00361 0.00000 -0.00999 0.00000
134 16F+1 -0.01409 0.00000 -0.00041 0.00000 -0.00099
135 16F-1 -0.00615 0.00000 -0.03152 0.00000 -0.01999
136 16F+2 0.00000 0.00053 0.00000 -0.01439 0.00000
137 16F-2 0.00000 0.05192 0.00000 0.00723 0.00000
138 16F+3 -0.07910 0.00000 -0.00481 0.00000 -0.00168
139 16F-3 -0.00483 0.00000 0.03615 0.00000 -0.02239
140 17F 0 0.00000 -0.04815 0.00000 0.05434 0.00000
141 17F+1 0.09516 0.00000 -0.01232 0.00000 -0.01771
142 17F-1 0.02954 0.00000 0.41545 0.00000 0.18844
143 17F+2 0.00000 -0.01609 0.00000 0.07469 0.00000
144 17F-2 0.00000 -0.55392 0.00000 -0.07931 0.00000
145 17F+3 0.76899 0.00000 -0.01935 0.00000 -0.12003
146 17F-3 -0.03395 0.00000 -0.30586 0.00000 0.26798
147 18F 0 0.00000 0.19070 0.00000 -1.00416 0.00000
148 18F+1 0.38545 0.00000 0.14777 0.00000 -0.14872
149 18F-1 0.01923 0.00000 0.60875 0.00000 0.25527
150 18F+2 0.00000 0.24523 0.00000 -1.26151 0.00000
151 18F-2 0.00000 -0.79083 0.00000 -0.18229 0.00000
152 18F+3 1.48076 0.00000 0.52432 0.00000 -0.59821
153 18F-3 -0.18842 0.00000 -0.43744 0.00000 0.43749
154 19G 0 -0.00843 0.00000 0.02700 0.00000 -0.00309
155 19G+1 0.00000 -0.01245 0.00000 -0.00135 0.00000
156 19G-1 0.00000 0.00622 0.00000 0.01157 0.00000
157 19G+2 -0.00902 0.00000 0.02691 0.00000 -0.00362
158 19G-2 0.01633 0.00000 -0.00004 0.00000 -0.00565
159 19G+3 0.00000 -0.03879 0.00000 -0.00576 0.00000
160 19G-3 0.00000 -0.00589 0.00000 0.00738 0.00000
161 19G+4 -0.01562 0.00000 -0.01870 0.00000 -0.00151
162 19G-4 -0.00831 0.00000 -0.00421 0.00000 -0.00772
163 20G 0 0.09645 0.00000 -0.43220 0.00000 -0.03906
164 20G+1 0.00000 0.20479 0.00000 0.04573 0.00000
165 20G-1 0.00000 0.02905 0.00000 -0.41062 0.00000
166 20G+2 0.11043 0.00000 -0.43374 0.00000 -0.04815
167 20G-2 0.02506 0.00000 0.03752 0.00000 -0.07186
168 20G+3 0.00000 0.60357 0.00000 0.11688 0.00000
169 20G-3 0.00000 0.07936 0.00000 -0.32758 0.00000
170 20G+4 0.26517 0.00000 0.23085 0.00000 -0.16990
171 20G-4 0.52929 0.00000 0.07899 0.00000 -0.23107
172 21H 0 0.00000 -0.01351 0.00000 0.00188 0.00000
173 21H+1 -0.01945 0.00000 -0.00150 0.00000 0.00384
174 21H-1 -0.01508 0.00000 -0.02442 0.00000 -0.01802
175 21H+2 0.00000 -0.00802 0.00000 0.00406 0.00000
176 21H-2 0.00000 0.03139 0.00000 0.01214 0.00000
177 21H+3 -0.03988 0.00000 -0.00672 0.00000 0.00833
178 21H-3 0.00788 0.00000 -0.01852 0.00000 -0.01861
179 21H+4 0.00000 0.01176 0.00000 0.00411 0.00000
180 21H-4 0.00000 0.02689 0.00000 0.00674 0.00000
181 21H+5 -0.01432 0.00000 -0.01080 0.00000 0.00166
182 21H-5 -0.00423 0.00000 0.00284 0.00000 -0.01606
183 3 H 1S -0.00140 0.00000 0.00888 0.00000 0.01936
184 2S -0.80558 0.00000 0.59440 0.00000 1.05638
185 3S -1.06533 0.00000 -7.83331 0.00000 -9.28620
186 4S -1.19326 0.00000 -3.54010 0.00000 -5.03307
187 5S -0.10581 0.00000 0.03589 0.00000 -0.02585
188 6PX 0.07726 0.00000 -0.03070 0.00000 -0.05046
189 6PY -0.04482 0.00000 0.00116 0.00000 0.01756
190 6PZ 0.00000 -0.02391 0.00000 -0.01451 0.00000
191 7PX -0.55449 0.00000 0.47183 0.00000 0.54786
192 7PY 0.33810 0.00000 -0.15409 0.00000 -0.32552
193 7PZ 0.00000 0.12580 0.00000 0.08217 0.00000
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195 8PY -0.85586 0.00000 2.04090 0.00000 3.80383
196 8PZ 0.00000 1.20045 0.00000 0.32688 0.00000
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198 9PY -0.13752 0.00000 1.08631 0.00000 1.94761
199 9PZ 0.00000 0.35173 0.00000 0.09513 0.00000
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201 10D+1 0.00000 -0.02843 0.00000 -0.02405 0.00000
202 10D-1 0.00000 0.06976 0.00000 0.01923 0.00000
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204 10D-2 -0.00529 0.00000 -0.01202 0.00000 0.02607
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206 11D+1 0.00000 0.48149 0.00000 0.21792 0.00000
207 11D-1 0.00000 -0.27083 0.00000 -0.02935 0.00000
208 11D+2 -0.31076 0.00000 -0.35096 0.00000 -0.14621
209 11D-2 0.06532 0.00000 0.48899 0.00000 0.88042
210 12D 0 0.07645 0.00000 0.74496 0.00000 0.91593
211 12D+1 0.00000 0.52335 0.00000 0.07240 0.00000
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213 12D+2 -0.62411 0.00000 -0.90588 0.00000 -0.40209
214 12D-2 -0.31206 0.00000 1.05350 0.00000 1.75190
215 13F 0 0.00000 -0.08214 0.00000 -0.04546 0.00000
216 13F+1 0.04819 0.00000 0.02406 0.00000 -0.00731
217 13F-1 -0.00887 0.00000 0.00184 0.00000 -0.02163
218 13F+2 0.00000 0.08904 0.00000 -0.04593 0.00000
219 13F-2 0.00000 0.03233 0.00000 -0.01031 0.00000
220 13F+3 -0.09782 0.00000 -0.02528 0.00000 0.05868
221 13F-3 -0.02631 0.00000 -0.01614 0.00000 -0.03410
222 14F 0 0.00000 -0.06242 0.00000 0.00018 0.00000
223 14F+1 0.13346 0.00000 0.18658 0.00000 0.28879
224 14F-1 -0.02092 0.00000 -0.07315 0.00000 -0.22425
225 14F+2 0.00000 0.15470 0.00000 0.11453 0.00000
226 14F-2 0.00000 -0.13715 0.00000 -0.00073 0.00000
227 14F+3 -0.07404 0.00000 -0.04906 0.00000 0.16500
228 14F-3 0.15773 0.00000 0.37535 0.00000 0.62861
229 15G 0 0.00222 0.00000 -0.02183 0.00000 0.00596
230 15G+1 0.00000 -0.10038 0.00000 -0.06304 0.00000
231 15G-1 0.00000 0.03810 0.00000 0.01009 0.00000
232 15G+2 -0.00845 0.00000 0.00898 0.00000 -0.00593
233 15G-2 -0.01747 0.00000 0.02224 0.00000 -0.00651
234 15G+3 0.00000 0.04909 0.00000 -0.03586 0.00000
235 15G-3 0.00000 0.00710 0.00000 0.02806 0.00000
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237 15G-4 0.01243 0.00000 -0.00149 0.00000 -0.03313
151 152 153 154 155
V V V V V
Eigenvalues -- 9.92945 9.95847 9.97674 10.04495 10.06848
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2 2S 0.04621 0.00000 -0.36326 0.00000 0.16021
3 3S 0.35870 0.00000 -1.86902 0.00000 0.95255
4 4S -0.82944 0.00000 2.92263 0.00000 -2.12732
5 5S -0.47316 0.00000 8.33658 0.00000 -1.05088
6 6S 0.09194 0.00000 1.13021 0.00000 -0.24608
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9 7PZ 0.00000 -0.04367 0.00000 0.15504 0.00000
10 8PX 0.66610 0.00000 -0.25802 0.00000 0.84261
11 8PY 0.64065 0.00000 0.38053 0.00000 -0.26538
12 8PZ 0.00000 0.01974 0.00000 -0.61656 0.00000
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156 157 158 159 160
V V V V V
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174 21H-1 0.02665 0.00000 -0.01860 -0.01902 0.00000
175 21H+2 0.00000 0.13375 0.00000 0.00000 0.09543
176 21H-2 0.00000 0.00551 0.00000 0.00000 -0.03505
177 21H+3 -0.01067 0.00000 -0.04480 -0.01184 0.00000
178 21H-3 0.03188 0.00000 -0.01046 -0.03519 0.00000
179 21H+4 0.00000 0.11768 0.00000 0.00000 0.07616
180 21H-4 0.00000 -0.00946 0.00000 0.00000 -0.01546
181 21H+5 0.02757 0.00000 -0.06405 -0.08052 0.00000
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219 13F-2 0.00000 -0.09569 0.00000 0.00000 0.01416
220 13F+3 -0.10954 0.00000 0.03805 -0.06554 0.00000
221 13F-3 0.03750 0.00000 0.00528 -0.34892 0.00000
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225 14F+2 0.00000 0.15644 0.00000 0.00000 -0.35115
226 14F-2 0.00000 -0.18934 0.00000 0.00000 0.63194
227 14F+3 -0.37208 0.00000 -0.54334 0.24840 0.00000
228 14F-3 0.11506 0.00000 0.20163 0.28834 0.00000
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230 15G+1 0.00000 -0.04014 0.00000 0.00000 0.11363
231 15G-1 0.00000 0.04576 0.00000 0.00000 -0.04377
232 15G+2 0.07654 0.00000 0.05798 -0.06449 0.00000
233 15G-2 0.07150 0.00000 0.05457 0.07697 0.00000
234 15G+3 0.00000 -0.02004 0.00000 0.00000 0.02904
235 15G-3 0.00000 -0.11682 0.00000 0.00000 0.15748
236 15G+4 -0.08524 0.00000 -0.06436 -0.06383 0.00000
237 15G-4 0.14642 0.00000 0.07282 -0.14263 0.00000
166 167 168 169 170
V V V V V
Eigenvalues -- 11.16284 11.47625 11.50844 11.92783 12.09742
1 1 C 1S 0.01377 0.00000 0.00421 0.01389 0.00000
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3 3S -0.78326 0.00000 0.72844 -0.25256 0.00000
4 4S 1.45869 0.00000 0.06056 1.88814 0.00000
5 5S 3.94921 0.00000 0.44042 0.20994 0.00000
6 6S 0.33374 0.00000 0.20084 0.06301 0.00000
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8 7PY 0.08677 0.00000 -0.01977 -0.40306 0.00000
9 7PZ 0.00000 0.10856 0.00000 0.00000 0.03151
10 8PX 0.28834 0.00000 -0.26806 -0.51413 0.00000
11 8PY -0.05941 0.00000 0.00186 0.31501 0.00000
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13 9PX -3.00446 0.00000 6.10836 -2.72695 0.00000
14 9PY -2.93282 0.00000 -5.53851 3.71356 0.00000
15 9PZ 0.00000 5.97843 0.00000 0.00000 2.88423
16 10PX -1.77665 0.00000 1.90445 -0.96670 0.00000
17 10PY 0.30582 0.00000 -1.75952 0.90740 0.00000
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21 11PZ 0.00000 -0.06824 0.00000 0.00000 0.05848
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24 12D-1 0.00000 -0.67009 0.00000 0.00000 -0.09837
25 12D+2 0.31981 0.00000 0.39687 0.63050 0.00000
26 12D-2 0.33881 0.00000 -0.42138 0.50997 0.00000
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29 13D-1 0.00000 0.77863 0.00000 0.00000 0.06995
30 13D+2 -0.51938 0.00000 -0.55545 -0.37867 0.00000
31 13D-2 -0.18653 0.00000 0.68981 -0.79474 0.00000
32 14D 0 -0.50138 0.00000 1.22411 0.37615 0.00000
33 14D+1 0.00000 -1.72376 0.00000 0.00000 -0.89160
34 14D-1 0.00000 -3.56335 0.00000 0.00000 0.22803
35 14D+2 2.67586 0.00000 -0.48716 -0.79129 0.00000
36 14D-2 1.16828 0.00000 -1.42421 2.20632 0.00000
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40 15D+2 0.51494 0.00000 -0.17085 0.19187 0.00000
41 15D-2 0.32399 0.00000 -0.18483 0.39707 0.00000
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43 16F+1 -0.10261 0.00000 0.19199 0.00515 0.00000
44 16F-1 0.03192 0.00000 -0.19755 0.12551 0.00000
45 16F+2 0.00000 0.48140 0.00000 0.00000 -0.09228
46 16F-2 0.00000 0.52124 0.00000 0.00000 0.45999
47 16F+3 1.05955 0.00000 0.26310 -0.94434 0.00000
48 16F-3 -0.41939 0.00000 -0.05317 0.02797 0.00000
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50 17F+1 0.44041 0.00000 -0.83402 0.34447 0.00000
51 17F-1 0.06751 0.00000 0.40562 -0.85058 0.00000
52 17F+2 0.00000 -1.63591 0.00000 0.00000 -0.01671
53 17F-2 0.00000 -1.26961 0.00000 0.00000 -1.14040
54 17F+3 -1.91495 0.00000 -1.70617 3.39697 0.00000
55 17F-3 0.95789 0.00000 -0.56594 -0.40705 0.00000
56 18F 0 0.00000 -0.96126 0.00000 0.00000 -0.32427
57 18F+1 0.27971 0.00000 -0.35097 0.10432 0.00000
58 18F-1 -0.06115 0.00000 -0.07890 -0.25859 0.00000
59 18F+2 0.00000 -0.83996 0.00000 0.00000 -0.08377
60 18F-2 0.00000 -0.23655 0.00000 0.00000 -0.27034
61 18F+3 -0.23012 0.00000 -0.86376 0.95283 0.00000
62 18F-3 -0.29452 0.00000 -0.48043 -0.63966 0.00000
63 19G 0 -0.00367 0.00000 -0.00082 -0.09457 0.00000
64 19G+1 0.00000 0.08075 0.00000 0.00000 0.04622
65 19G-1 0.00000 0.40677 0.00000 0.00000 0.07271
66 19G+2 -0.11180 0.00000 0.00708 -0.02130 0.00000
67 19G-2 -0.02413 0.00000 0.15185 -0.15732 0.00000
68 19G+3 0.00000 -0.12372 0.00000 0.00000 0.00624
69 19G-3 0.00000 0.60053 0.00000 0.00000 0.17926
70 19G+4 0.36994 0.00000 0.08939 -0.25117 0.00000
71 19G-4 -0.57057 0.00000 0.49281 -0.49144 0.00000
72 20G 0 0.01475 0.00000 -0.17796 -0.08568 0.00000
73 20G+1 0.00000 0.32384 0.00000 0.00000 0.34142
74 20G-1 0.00000 0.61080 0.00000 0.00000 -0.08910
75 20G+2 -0.40999 0.00000 -0.09635 0.07000 0.00000
76 20G-2 0.04946 0.00000 0.10474 -0.16862 0.00000
77 20G+3 0.00000 0.05780 0.00000 0.00000 0.07562
78 20G-3 0.00000 1.09261 0.00000 0.00000 0.50998
79 20G+4 0.29952 0.00000 -0.36027 -0.36677 0.00000
80 20G-4 -0.19424 0.00000 0.53750 0.00256 0.00000
81 21H 0 0.00000 0.49921 0.00000 0.00000 0.20130
82 21H+1 -0.09388 0.00000 0.10379 -0.04188 0.00000
83 21H-1 0.10232 0.00000 -0.07583 0.12620 0.00000
84 21H+2 0.00000 0.40215 0.00000 0.00000 0.04455
85 21H-2 0.00000 0.25768 0.00000 0.00000 0.19261
86 21H+3 0.20571 0.00000 0.17686 -0.34236 0.00000
87 21H-3 -0.06433 0.00000 0.01662 0.09317 0.00000
88 21H+4 0.00000 0.26170 0.00000 0.00000 -0.06220
89 21H-4 0.00000 -0.00485 0.00000 0.00000 -0.05733
90 21H+5 0.15733 0.00000 0.51331 -0.47246 0.00000
91 21H-5 0.26674 0.00000 0.23220 -0.50465 0.00000
92 2 O 1S 0.02992 0.00000 0.06270 0.03656 0.00000
93 2S -0.35386 0.00000 -0.84134 -0.45172 0.00000
94 3S -1.29078 0.00000 -3.16875 -1.63487 0.00000
95 4S 2.27933 0.00000 5.42061 1.88348 0.00000
96 5S -1.70318 0.00000 -4.22842 1.56917 0.00000
97 6S -1.52616 0.00000 -4.58481 0.02475 0.00000
98 7PX -0.00725 0.00000 0.03173 -0.05510 0.00000
99 7PY -0.03999 0.00000 -0.03014 -0.08833 0.00000
100 7PZ 0.00000 0.06150 0.00000 0.00000 0.03767
101 8PX 0.04062 0.00000 0.32770 -0.35066 0.00000
102 8PY 0.10308 0.00000 0.04310 -0.26675 0.00000
103 8PZ 0.00000 0.49761 0.00000 0.00000 0.09424
104 9PX -0.51649 0.00000 -1.47473 1.60205 0.00000
105 9PY 0.00166 0.00000 0.77476 1.66410 0.00000
106 9PZ 0.00000 -2.43901 0.00000 0.00000 -0.52742
107 10PX 1.51777 0.00000 -2.69890 2.68944 0.00000
108 10PY -2.30728 0.00000 -5.31292 -0.31607 0.00000
109 10PZ 0.00000 -3.80510 0.00000 0.00000 -0.69869
110 11PX 0.14903 0.00000 -0.08748 0.11230 0.00000
111 11PY -0.13866 0.00000 -0.59661 -0.10282 0.00000
112 11PZ 0.00000 -0.12594 0.00000 0.00000 -0.04594
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114 12D+1 0.00000 -0.00496 0.00000 0.00000 0.00051
115 12D-1 0.00000 -0.03590 0.00000 0.00000 -0.00957
116 12D+2 0.00271 0.00000 -0.00766 -0.02024 0.00000
117 12D-2 0.02660 0.00000 -0.02813 0.02641 0.00000
118 13D 0 0.03406 0.00000 -0.12029 0.07172 0.00000
119 13D+1 0.00000 0.06119 0.00000 0.00000 0.01917
120 13D-1 0.00000 0.31072 0.00000 0.00000 0.10405
121 13D+2 -0.11384 0.00000 -0.13025 0.05686 0.00000
122 13D-2 -0.29697 0.00000 0.23275 -0.24958 0.00000
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124 14D+1 0.00000 -0.15962 0.00000 0.00000 -0.06180
125 14D-1 0.00000 -2.78632 0.00000 0.00000 -0.65419
126 14D+2 0.45774 0.00000 0.16678 -0.47819 0.00000
127 14D-2 0.15603 0.00000 -1.86570 2.07759 0.00000
128 15D 0 0.57678 0.00000 1.11009 0.25978 0.00000
129 15D+1 0.00000 0.01262 0.00000 0.00000 -0.01388
130 15D-1 0.00000 -2.15043 0.00000 0.00000 -0.39845
131 15D+2 0.70530 0.00000 1.80174 0.34321 0.00000
132 15D-2 0.93441 0.00000 -1.53934 1.56894 0.00000
133 16F 0 0.00000 -0.06111 0.00000 0.00000 -0.00834
134 16F+1 -0.00339 0.00000 -0.01685 0.01676 0.00000
135 16F-1 -0.01344 0.00000 -0.01892 -0.00013 0.00000
136 16F+2 0.00000 -0.07765 0.00000 0.00000 -0.01332
137 16F-2 0.00000 -0.00091 0.00000 0.00000 0.00776
138 16F+3 -0.01005 0.00000 -0.06465 0.06850 0.00000
139 16F-3 -0.00803 0.00000 -0.01832 -0.00933 0.00000
140 17F 0 0.00000 0.54615 0.00000 0.00000 0.14272
141 17F+1 0.01336 0.00000 0.15559 -0.19146 0.00000
142 17F-1 -0.09197 0.00000 -0.03922 -0.29556 0.00000
143 17F+2 0.00000 0.69396 0.00000 0.00000 0.15457
144 17F-2 0.00000 -0.14642 0.00000 0.00000 -0.00844
145 17F+3 -0.00390 0.00000 0.63525 -0.69003 0.00000
146 17F-3 0.10322 0.00000 -0.26982 -0.07205 0.00000
147 18F 0 0.00000 0.70202 0.00000 0.00000 0.14773
148 18F+1 -0.14880 0.00000 0.22199 -0.25010 0.00000
149 18F-1 0.17898 0.00000 0.46529 0.05405 0.00000
150 18F+2 0.00000 0.91404 0.00000 0.00000 0.22896
151 18F-2 0.00000 -0.06068 0.00000 0.00000 -0.07313
152 18F+3 -0.44432 0.00000 0.82978 -0.93915 0.00000
153 18F-3 0.23321 0.00000 0.44733 0.12689 0.00000
154 19G 0 -0.01132 0.00000 -0.00301 -0.02113 0.00000
155 19G+1 0.00000 -0.00569 0.00000 0.00000 0.00044
156 19G-1 0.00000 -0.02082 0.00000 0.00000 -0.01085
157 19G+2 -0.01229 0.00000 -0.00965 -0.02494 0.00000
158 19G-2 0.01993 0.00000 -0.01044 0.00831 0.00000
159 19G+3 0.00000 -0.01175 0.00000 0.00000 0.00450
160 19G-3 0.00000 -0.01305 0.00000 0.00000 -0.00176
161 19G+4 -0.00049 0.00000 -0.02803 -0.00570 0.00000
162 19G-4 0.06459 0.00000 -0.03147 0.01629 0.00000
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164 20G+1 0.00000 0.06946 0.00000 0.00000 0.00695
165 20G-1 0.00000 0.24722 0.00000 0.00000 0.09243
166 20G+2 0.06317 0.00000 -0.03971 0.12264 0.00000
167 20G-2 -0.13377 0.00000 0.12106 -0.15188 0.00000
168 20G+3 0.00000 0.17322 0.00000 0.00000 0.01253
169 20G-3 0.00000 0.20198 0.00000 0.00000 0.06151
170 20G+4 -0.10972 0.00000 0.14927 -0.05884 0.00000
171 20G-4 -0.31182 0.00000 0.32443 -0.32614 0.00000
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174 21H-1 -0.05829 0.00000 -0.04997 -0.07011 0.00000
175 21H+2 0.00000 -0.08838 0.00000 0.00000 -0.01057
176 21H-2 0.00000 -0.03009 0.00000 0.00000 0.02842
177 21H+3 -0.06646 0.00000 -0.01569 0.03117 0.00000
178 21H-3 -0.03445 0.00000 -0.05499 -0.07530 0.00000
179 21H+4 0.00000 -0.08293 0.00000 0.00000 -0.04479
180 21H-4 0.00000 -0.02214 0.00000 0.00000 0.08775
181 21H+5 -0.17935 0.00000 -0.02412 0.11571 0.00000
182 21H-5 0.00741 0.00000 -0.10220 -0.06442 0.00000
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184 2S -0.05965 0.00000 -1.09509 0.86951 0.00000
185 3S -1.26192 0.00000 5.90869 -1.89457 0.00000
186 4S -1.65102 0.00000 2.12911 -1.30368 0.00000
187 5S 0.13084 0.00000 0.04059 0.00446 0.00000
188 6PX 0.04797 0.00000 0.00748 -0.04335 0.00000
189 6PY -0.03092 0.00000 -0.02920 0.01984 0.00000
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191 7PX -0.44279 0.00000 -0.34208 0.38447 0.00000
192 7PY -0.07145 0.00000 0.18395 -0.08608 0.00000
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195 8PY 2.54289 0.00000 -1.74872 -1.03794 0.00000
196 8PZ 0.00000 -2.04231 0.00000 0.00000 -2.03772
197 9PX -0.03833 0.00000 1.35563 -1.09205 0.00000
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202 10D-1 0.00000 -0.02125 0.00000 0.00000 -0.00249
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206 11D+1 0.00000 -0.66436 0.00000 0.00000 -0.64974
207 11D-1 0.00000 0.42874 0.00000 0.00000 0.42412
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209 11D-2 0.57246 0.00000 -0.40067 -0.09005 0.00000
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216 13F+1 0.08985 0.00000 0.05676 -0.18003 0.00000
217 13F-1 -0.00484 0.00000 0.00412 -0.00016 0.00000
218 13F+2 0.00000 0.04603 0.00000 0.00000 0.04135
219 13F-2 0.00000 -0.03327 0.00000 0.00000 -0.25765
220 13F+3 -0.08495 0.00000 0.14715 0.16869 0.00000
221 13F-3 -0.00817 0.00000 0.01379 -0.14364 0.00000
222 14F 0 0.00000 0.44321 0.00000 0.00000 0.58917
223 14F+1 -0.11879 0.00000 -0.31813 0.44662 0.00000
224 14F-1 -0.24709 0.00000 0.16201 0.02020 0.00000
225 14F+2 0.00000 -0.24691 0.00000 0.00000 -0.29189
226 14F-2 0.00000 0.47149 0.00000 0.00000 0.67772
227 14F+3 0.88526 0.00000 -0.01479 -0.89087 0.00000
228 14F-3 -0.23144 0.00000 -0.14901 0.40849 0.00000
229 15G 0 -0.02540 0.00000 0.04014 -0.01907 0.00000
230 15G+1 0.00000 0.00065 0.00000 0.00000 -0.05281
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171 172 173 174 175
V V V V V
Eigenvalues -- 12.31618 12.66358 12.66498 12.71926 12.72021
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11 8PY -0.43139 -0.33352 0.00000 0.23179 0.00000
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186 187 188 189 190
V V V V V
Eigenvalues -- 14.11193 14.13828 14.16872 14.23630 14.23752
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62 18F-3 0.11415 0.00000 0.53677 0.00000 0.17513
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67 19G-2 0.00479 0.00000 -0.02987 0.00000 -0.02063
68 19G+3 0.00000 0.02756 0.00000 -0.02075 0.00000
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70 19G+4 0.18932 0.00000 -0.03247 0.00000 -0.00652
71 19G-4 0.02285 0.00000 0.06394 0.00000 0.03811
72 20G 0 0.01395 0.00000 0.09735 0.00000 0.01551
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75 20G+2 0.03968 0.00000 -0.21152 0.00000 -0.07941
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78 20G-3 0.00000 -0.42870 0.00000 -0.03079 0.00000
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80 20G-4 0.08284 0.00000 -0.72516 0.00000 -0.21651
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85 21H-2 0.00000 -0.01895 0.00000 -0.02794 0.00000
86 21H+3 0.17692 0.00000 -0.00009 0.00000 0.03019
87 21H-3 -0.01105 0.00000 -0.11162 0.00000 -0.02693
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91 21H-5 0.37590 0.00000 0.15519 0.00000 0.06088
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93 2S 0.12820 0.00000 0.04524 0.00000 0.01498
94 3S 0.50126 0.00000 0.19688 0.00000 0.06161
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96 5S -2.00605 0.00000 -0.28991 0.00000 -0.00699
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105 9PY -1.15464 0.00000 -0.21181 0.00000 -0.04499
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111 11PY -0.12135 0.00000 0.01068 0.00000 0.01365
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116 12D+2 0.01721 0.00000 -0.00491 0.00000 -0.00095
117 12D-2 -0.00494 0.00000 0.01189 0.00000 0.00148
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132 15D-2 -0.47936 0.00000 -0.28281 0.00000 -0.13150
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146 17F-3 0.06861 0.00000 -0.01900 0.00000 -0.00242
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159 19G+3 0.00000 0.00781 0.00000 0.00006 0.00000
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166 20G+2 -0.05448 0.00000 0.01791 0.00000 0.00177
167 20G-2 0.05063 0.00000 0.00887 0.00000 0.01003
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175 21H+2 0.00000 -0.00780 0.00000 -0.68020 0.00000
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178 21H-3 -0.09948 0.00000 0.22016 0.00000 0.03011
179 21H+4 0.00000 -0.03329 0.00000 0.22110 0.00000
180 21H-4 0.00000 0.24021 0.00000 -0.05303 0.00000
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219 13F-2 0.00000 0.01435 0.00000 -0.07585 0.00000
220 13F+3 0.96242 0.00000 0.28100 0.00000 0.11029
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V V V V V
Eigenvalues -- 14.32223 14.47226 14.52131 14.69963 14.71330
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196 197 198 199 200
V V V V V
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V V V V V
Eigenvalues -- 16.82828 16.88771 17.26083 17.43640 17.62110
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Eigenvalues -- 17.99653 18.24329 18.50117 18.50782 18.53898
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216 217 218 219 220
V V V V V
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V V V V V
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185 3S 2.61685 0.00000 -5.71764 2.38523 0.00000
186 4S 1.50468 0.00000 -2.90925 0.62380 0.00000
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208 11D+2 0.27401 0.00000 -0.31405 -0.57072 0.00000
209 11D-2 -0.23696 0.00000 0.24925 -0.54165 0.00000
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214 12D-2 -0.14880 0.00000 0.75486 -0.63835 0.00000
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217 13F-1 0.02475 0.00000 0.01545 0.02986 0.00000
218 13F+2 0.00000 0.00634 0.00000 0.00000 -0.05995
219 13F-2 0.00000 -0.00997 0.00000 0.00000 -0.04227
220 13F+3 0.03677 0.00000 -0.02745 -0.12569 0.00000
221 13F-3 -0.11839 0.00000 -0.03799 0.07435 0.00000
222 14F 0 0.00000 -0.04104 0.00000 0.00000 0.06857
223 14F+1 -0.05597 0.00000 0.13392 -0.05334 0.00000
224 14F-1 0.05888 0.00000 -0.01706 0.09978 0.00000
225 14F+2 0.00000 0.04129 0.00000 0.00000 0.01191
226 14F-2 0.00000 -0.01824 0.00000 0.00000 0.05968
227 14F+3 -0.00704 0.00000 -0.08022 -0.33740 0.00000
228 14F-3 0.07278 0.00000 0.22154 -0.11864 0.00000
229 15G 0 0.04694 0.00000 0.03117 0.00790 0.00000
230 15G+1 0.00000 -0.00152 0.00000 0.00000 0.05767
231 15G-1 0.00000 0.00103 0.00000 0.00000 -0.00617
232 15G+2 -0.01368 0.00000 -0.00461 0.01785 0.00000
233 15G-2 0.03974 0.00000 0.02308 0.01527 0.00000
234 15G+3 0.00000 0.01387 0.00000 0.00000 -0.05753
235 15G-3 0.00000 -0.01394 0.00000 0.00000 -0.03732
236 15G+4 0.01186 0.00000 -0.01177 -0.09455 0.00000
237 15G-4 -0.00020 0.00000 0.05781 0.10506 0.00000
226 227 228 229 230
V V V V V
Eigenvalues -- 19.88718 20.28898 21.19512 21.41780 22.20791
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3 3S 0.46117 -0.12178 0.00000 0.36379 0.00000
4 4S -0.54632 2.74064 0.00000 -0.90624 0.00000
5 5S -2.38496 0.50346 0.00000 0.25381 0.00000
6 6S -0.38240 0.72837 0.00000 0.06263 0.00000
7 7PX -0.10647 0.07051 0.00000 0.04674 0.00000
8 7PY 0.10994 -0.04732 0.00000 0.13096 0.00000
9 7PZ 0.00000 0.00000 0.17862 0.00000 -0.00507
10 8PX 0.97034 -1.55318 0.00000 0.62982 0.00000
11 8PY -1.76402 1.48464 0.00000 -0.66915 0.00000
12 8PZ 0.00000 0.00000 0.11694 0.00000 0.01161
13 9PX -2.43788 1.31519 0.00000 -3.04049 0.00000
14 9PY 5.67850 -3.03425 0.00000 1.31930 0.00000
15 9PZ 0.00000 0.00000 -2.65527 0.00000 0.00697
16 10PX -0.62788 0.87489 0.00000 -0.68234 0.00000
17 10PY 1.92865 -2.10021 0.00000 0.21844 0.00000
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19 11PX -0.04334 -0.18606 0.00000 -0.00961 0.00000
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21 11PZ 0.00000 0.00000 -0.01432 0.00000 0.00792
22 12D 0 -0.09714 -0.18383 0.00000 -0.06696 0.00000
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24 12D-1 0.00000 0.00000 -0.51178 0.00000 0.00209
25 12D+2 -0.04075 0.23036 0.00000 0.03956 0.00000
26 12D-2 0.06705 -0.34569 0.00000 -0.63044 0.00000
27 13D 0 0.23487 -0.04651 0.00000 0.19487 0.00000
28 13D+1 0.00000 0.00000 -0.02962 0.00000 0.00311
29 13D-1 0.00000 0.00000 1.01005 0.00000 0.00900
30 13D+2 -0.25828 -0.07678 0.00000 -0.21552 0.00000
31 13D-2 0.28169 -0.03681 0.00000 1.40884 0.00000
32 14D 0 0.36848 0.60586 0.00000 -0.01784 0.00000
33 14D+1 0.00000 0.00000 0.08131 0.00000 0.37155
34 14D-1 0.00000 0.00000 2.41046 0.00000 -0.14901
35 14D+2 2.56242 -1.57165 0.00000 0.14972 0.00000
36 14D-2 -1.40773 1.99261 0.00000 2.15579 0.00000
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39 15D-1 0.00000 0.00000 0.31453 0.00000 0.05850
40 15D+2 0.77611 -0.39953 0.00000 -0.00474 0.00000
41 15D-2 -0.20798 0.51499 0.00000 0.21473 0.00000
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43 16F+1 -0.13984 0.12212 0.00000 -0.07468 0.00000
44 16F-1 0.22916 -0.06771 0.00000 0.10643 0.00000
45 16F+2 0.00000 0.00000 0.02348 0.00000 0.00308
46 16F-2 0.00000 0.00000 -0.01180 0.00000 0.07189
47 16F+3 -0.03121 0.03985 0.00000 -0.07528 0.00000
48 16F-3 -0.16448 0.16029 0.00000 -0.06064 0.00000
49 17F 0 0.00000 0.00000 1.19275 0.00000 0.00241
50 17F+1 0.48025 -0.69904 0.00000 0.55191 0.00000
51 17F-1 -1.13086 0.51089 0.00000 -0.20673 0.00000
52 17F+2 0.00000 0.00000 1.50584 0.00000 -0.02544
53 17F-2 0.00000 0.00000 0.02022 0.00000 -0.36270
54 17F+3 0.28768 -0.15232 0.00000 2.27161 0.00000
55 17F-3 0.46255 -0.78169 0.00000 -0.08890 0.00000
56 18F 0 0.00000 0.00000 0.42404 0.00000 -0.00958
57 18F+1 0.19573 -0.34652 0.00000 0.20616 0.00000
58 18F-1 -0.35734 0.47724 0.00000 -0.07463 0.00000
59 18F+2 0.00000 0.00000 0.49986 0.00000 0.07646
60 18F-2 0.00000 0.00000 0.05151 0.00000 -0.09297
61 18F+3 -0.32660 -0.32889 0.00000 0.73096 0.00000
62 18F-3 -0.07303 -0.37663 0.00000 0.14813 0.00000
63 19G 0 -0.10010 -0.20271 0.00000 -0.03024 0.00000
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65 19G-1 0.00000 0.00000 -0.50022 0.00000 -0.00100
66 19G+2 -0.13567 0.08308 0.00000 0.01137 0.00000
67 19G-2 0.06266 -0.23793 0.00000 -0.28661 0.00000
68 19G+3 0.00000 0.00000 0.00237 0.00000 -0.03641
69 19G-3 0.00000 0.00000 -0.41695 0.00000 0.00386
70 19G+4 0.01140 0.32613 0.00000 0.06332 0.00000
71 19G-4 -0.02122 0.18562 0.00000 -0.57753 0.00000
72 20G 0 -0.04572 -0.32760 0.00000 -0.00225 0.00000
73 20G+1 0.00000 0.00000 -0.01790 0.00000 -0.12314
74 20G-1 0.00000 0.00000 -0.65991 0.00000 0.05797
75 20G+2 -0.31237 0.16707 0.00000 -0.01889 0.00000
76 20G-2 0.21585 -0.47426 0.00000 -0.27985 0.00000
77 20G+3 0.00000 0.00000 0.00912 0.00000 -0.40426
78 20G-3 0.00000 0.00000 -0.63101 0.00000 0.00951
79 20G+4 0.06247 0.84525 0.00000 -0.11938 0.00000
80 20G-4 -0.07212 0.50591 0.00000 -0.96673 0.00000
81 21H 0 0.00000 0.00000 -0.27128 0.00000 0.00003
82 21H+1 -0.09465 0.19467 0.00000 -0.07630 0.00000
83 21H-1 0.28531 -0.04120 0.00000 0.02914 0.00000
84 21H+2 0.00000 0.00000 -0.37114 0.00000 -0.00400
85 21H-2 0.00000 0.00000 0.00088 0.00000 0.07727
86 21H+3 -0.05370 0.02698 0.00000 -0.26491 0.00000
87 21H-3 -0.00611 0.31550 0.00000 0.01570 0.00000
88 21H+4 0.00000 0.00000 -0.33467 0.00000 0.03594
89 21H-4 0.00000 0.00000 0.00417 0.00000 0.14586
90 21H+5 0.06817 -0.51463 0.00000 -0.61426 0.00000
91 21H-5 -0.37609 -0.31451 0.00000 -0.01691 0.00000
92 2 O 1S 0.00617 0.00059 0.00000 -0.00128 0.00000
93 2S -0.03129 0.03008 0.00000 -0.00157 0.00000
94 3S -0.13249 0.18764 0.00000 -0.02337 0.00000
95 4S -0.50165 -0.31864 0.00000 0.05876 0.00000
96 5S 5.19396 -2.05970 0.00000 0.48944 0.00000
97 6S 2.20407 -1.83339 0.00000 0.26759 0.00000
98 7PX -0.01129 -0.04571 0.00000 0.35228 0.00000
99 7PY 0.20722 0.05221 0.00000 -0.00946 0.00000
100 7PZ 0.00000 0.00000 0.34717 0.00000 -0.00635
101 8PX 0.02885 0.07859 0.00000 -1.22440 0.00000
102 8PY -0.67214 -0.02705 0.00000 0.02379 0.00000
103 8PZ 0.00000 0.00000 -1.16194 0.00000 0.02341
104 9PX -0.10418 -0.02920 0.00000 3.06335 0.00000
105 9PY 2.23565 -0.88507 0.00000 0.22081 0.00000
106 9PZ 0.00000 0.00000 2.78551 0.00000 -0.07372
107 10PX -0.08325 0.09965 0.00000 1.71877 0.00000
108 10PY 1.95099 -1.01128 0.00000 0.32497 0.00000
109 10PZ 0.00000 0.00000 1.69420 0.00000 0.01662
110 11PX 0.03696 0.08644 0.00000 0.09201 0.00000
111 11PY 0.12139 -0.20576 0.00000 0.02683 0.00000
112 11PZ 0.00000 0.00000 0.10576 0.00000 0.00621
113 12D 0 0.11160 0.10071 0.00000 0.02455 0.00000
114 12D+1 0.00000 0.00000 -0.00899 0.00000 -1.56440
115 12D-1 0.00000 0.00000 -0.44769 0.00000 -0.00416
116 12D+2 -0.17638 0.08385 0.00000 -0.04571 0.00000
117 12D-2 -0.02595 0.09902 0.00000 -0.44996 0.00000
118 13D 0 0.02121 -0.02775 0.00000 -0.02897 0.00000
119 13D+1 0.00000 0.00000 0.00769 0.00000 1.68534
120 13D-1 0.00000 0.00000 0.03133 0.00000 0.00978
121 13D+2 0.10792 -0.07538 0.00000 0.02110 0.00000
122 13D-2 0.01060 -0.05526 0.00000 0.02791 0.00000
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125 14D-1 0.00000 0.00000 2.46988 0.00000 -0.06147
126 14D+2 -0.36964 0.48266 0.00000 -0.04843 0.00000
127 14D-2 0.00559 0.13691 0.00000 2.71508 0.00000
128 15D 0 -0.10410 0.02795 0.00000 -0.08582 0.00000
129 15D+1 0.00000 0.00000 0.01886 0.00000 0.14826
130 15D-1 0.00000 0.00000 0.96569 0.00000 -0.00679
131 15D+2 -0.11548 0.02795 0.00000 -0.03958 0.00000
132 15D-2 0.07777 0.07780 0.00000 0.96780 0.00000
133 16F 0 0.00000 0.00000 0.79246 0.00000 0.00501
134 16F+1 -0.01552 -0.03140 0.00000 0.31687 0.00000
135 16F-1 0.80204 0.36601 0.00000 -0.01323 0.00000
136 16F+2 0.00000 0.00000 1.03576 0.00000 -0.01520
137 16F-2 0.00000 0.00000 0.00304 0.00000 0.17494
138 16F+3 0.00913 -0.07929 0.00000 1.26055 0.00000
139 16F-3 -0.81671 -0.26838 0.00000 -0.06136 0.00000
140 17F 0 0.00000 0.00000 -1.17495 0.00000 -0.00035
141 17F+1 0.01641 0.01188 0.00000 -0.50071 0.00000
142 17F-1 -0.83460 -0.33135 0.00000 0.01152 0.00000
143 17F+2 0.00000 0.00000 -1.52933 0.00000 0.02829
144 17F-2 0.00000 0.00000 -0.00435 0.00000 -0.22689
145 17F+3 -0.00298 -0.02362 0.00000 -1.96973 0.00000
146 17F-3 0.69912 0.38151 0.00000 0.06620 0.00000
147 18F 0 0.00000 0.00000 -0.30402 0.00000 0.02739
148 18F+1 -0.06534 -0.06028 0.00000 -0.12451 0.00000
149 18F-1 0.13094 -0.05926 0.00000 -0.01887 0.00000
150 18F+2 0.00000 0.00000 -0.39625 0.00000 0.00321
151 18F-2 0.00000 0.00000 0.01292 0.00000 -0.32592
152 18F+3 -0.14185 -0.07356 0.00000 -0.54097 0.00000
153 18F-3 0.19066 -0.03923 0.00000 0.03252 0.00000
154 19G 0 0.06508 -0.06317 0.00000 0.00077 0.00000
155 19G+1 0.00000 0.00000 -0.00106 0.00000 -0.05807
156 19G-1 0.00000 0.00000 -0.24441 0.00000 -0.00318
157 19G+2 0.14419 -0.11854 0.00000 0.00195 0.00000
158 19G-2 0.09053 0.04367 0.00000 -0.13412 0.00000
159 19G+3 0.00000 0.00000 0.00483 0.00000 -0.16017
160 19G-3 0.00000 0.00000 -0.20475 0.00000 0.01030
161 19G+4 0.49008 -0.16853 0.00000 0.02118 0.00000
162 19G-4 0.14901 -0.14953 0.00000 -0.29344 0.00000
163 20G 0 0.11370 0.13453 0.00000 0.00144 0.00000
164 20G+1 0.00000 0.00000 0.00046 0.00000 0.12041
165 20G-1 0.00000 0.00000 -0.40108 0.00000 0.00921
166 20G+2 0.01562 0.16752 0.00000 -0.00971 0.00000
167 20G-2 -0.08759 -0.04695 0.00000 -0.18719 0.00000
168 20G+3 0.00000 0.00000 -0.00590 0.00000 0.32809
169 20G-3 0.00000 0.00000 -0.36883 0.00000 -0.00016
170 20G+4 -0.65805 -0.04258 0.00000 -0.07164 0.00000
171 20G-4 -0.12865 0.02025 0.00000 -0.57391 0.00000
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173 21H+1 0.01636 -0.01071 0.00000 0.04876 0.00000
174 21H-1 0.13768 0.08099 0.00000 0.00453 0.00000
175 21H+2 0.00000 0.00000 0.26621 0.00000 -0.00004
176 21H-2 0.00000 0.00000 -0.00017 0.00000 0.06145
177 21H+3 0.03272 -0.00469 0.00000 0.16174 0.00000
178 21H-3 0.01770 0.07692 0.00000 -0.00834 0.00000
179 21H+4 0.00000 0.00000 0.23606 0.00000 -0.00701
180 21H-4 0.00000 0.00000 -0.00248 0.00000 0.11183
181 21H+5 0.00534 0.04824 0.00000 0.38091 0.00000
182 21H-5 -0.31023 -0.11783 0.00000 -0.04623 0.00000
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185 3S -2.35241 0.12145 0.00000 -0.29611 0.00000
186 4S -0.64829 -0.34641 0.00000 -0.31951 0.00000
187 5S -0.02114 -0.15362 0.00000 0.00022 0.00000
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189 6PY -0.08251 1.01696 0.00000 -0.02885 0.00000
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194 8PX -0.36821 -1.57318 0.00000 -0.16108 0.00000
195 8PY 0.71453 1.45115 0.00000 -0.40923 0.00000
196 8PZ 0.00000 0.00000 0.11972 0.00000 0.09954
197 9PX -0.06230 -0.55681 0.00000 -0.14197 0.00000
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202 10D-1 0.00000 0.00000 0.00955 0.00000 -0.01762
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204 10D-2 0.16535 -0.54331 0.00000 0.05123 0.00000
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207 11D-1 0.00000 0.00000 -0.02397 0.00000 0.02332
208 11D+2 -0.03835 0.02881 0.00000 -0.11126 0.00000
209 11D-2 -0.10028 -0.05766 0.00000 -0.29627 0.00000
210 12D 0 -0.09539 0.83942 0.00000 -0.07008 0.00000
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212 12D-1 0.00000 0.00000 -0.03439 0.00000 0.07480
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214 12D-2 -0.10712 1.31372 0.00000 -0.09232 0.00000
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216 13F+1 0.07139 -0.18339 0.00000 -0.01593 0.00000
217 13F-1 -0.03535 0.13588 0.00000 0.02540 0.00000
218 13F+2 0.00000 0.00000 -0.01742 0.00000 -0.01798
219 13F-2 0.00000 0.00000 0.02299 0.00000 -0.02133
220 13F+3 -0.10934 -0.11792 0.00000 0.00378 0.00000
221 13F-3 0.01549 -0.33017 0.00000 -0.15552 0.00000
222 14F 0 0.00000 0.00000 0.00744 0.00000 -0.01951
223 14F+1 -0.11125 0.41045 0.00000 -0.05752 0.00000
224 14F-1 0.09424 -0.29185 0.00000 0.10034 0.00000
225 14F+2 0.00000 0.00000 0.01066 0.00000 0.07937
226 14F-2 0.00000 0.00000 -0.02823 0.00000 0.03949
227 14F+3 -0.04257 0.14912 0.00000 -0.18417 0.00000
228 14F-3 -0.29186 0.45853 0.00000 -0.04819 0.00000
229 15G 0 0.00774 -0.03871 0.00000 0.01262 0.00000
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231 15G-1 0.00000 0.00000 -0.01254 0.00000 -0.00028
232 15G+2 -0.00016 0.01273 0.00000 0.01779 0.00000
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237 15G-4 -0.08408 -0.03953 0.00000 -0.12051 0.00000
231 232 233 234 235
V V V V V
Eigenvalues -- 22.25941 22.44386 23.31739 23.44286 24.05424
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2 2S 0.01707 0.38942 0.00000 0.01470 -0.25186
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4 4S -0.26002 -7.49413 0.00000 -0.47521 7.34857
5 5S -0.11378 -12.30787 0.00000 -1.17047 7.44196
6 6S 0.19441 -1.66072 0.00000 -0.50252 1.62024
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8 7PY -0.03370 -0.90710 0.00000 0.02254 0.53920
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Eigenvalues -- 39.74574 63.65471
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Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.33072
2 2S -0.25586 0.20693
3 3S 0.04644 -0.03641 0.00656
4 4S -0.02715 0.04691 -0.00522 0.07701
5 5S -0.03130 0.05326 -0.00624 0.08695 0.10431
6 6S -0.00374 0.00633 -0.00096 0.01055 0.01782
7 7PX 0.00114 -0.00213 0.00031 -0.00373 -0.00514
8 7PY 0.00035 -0.00063 -0.00024 -0.00043 0.00657
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00249 -0.00412 0.00061 -0.00664 -0.00909
11 8PY 0.00069 -0.00111 -0.00042 -0.00060 0.01179
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17 10PY -0.00325 0.00539 -0.00093 0.00919 0.01757
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184 2S -0.00639 0.01081 -0.00145 0.01785 0.02494
185 3S -0.01424 0.02411 -0.00325 0.03996 0.05648
186 4S -0.01298 0.02182 -0.00292 0.03606 0.05088
187 5S -0.00131 0.00222 -0.00035 0.00374 0.00656
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196 8PZ 0.00004
197 9PX 0.00000 0.00365
198 9PY 0.00000 0.00000 0.00201
199 9PZ 0.00003 0.00000 0.00000 0.00004
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232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
201 202 203 204 205
201 10D+1 0.00000
202 10D-1 0.00000 0.00000
203 10D+2 0.00000 0.00000 0.00000
204 10D-2 0.00000 0.00000 0.00000 0.00000
205 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001
206 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
207 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
208 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
209 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
210 12D 0 0.00000 0.00000 0.00000 0.00000 0.00001
211 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
212 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
213 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
214 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
215 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
216 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
217 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
218 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
219 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
206 207 208 209 210
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208 11D+2 0.00000 0.00000 0.00001
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218 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
219 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
223 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
224 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
228 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
211 212 213 214 215
211 12D+1 0.00000
212 12D-1 0.00000 0.00000
213 12D+2 0.00000 0.00000 0.00005
214 12D-2 0.00000 0.00000 0.00000 0.00018
215 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
216 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
217 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
218 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
219 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
223 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
224 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
228 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
216 217 218 219 220
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217 13F-1 0.00000 0.00000
218 13F+2 0.00000 0.00000 0.00000
219 13F-2 0.00000 0.00000 0.00000 0.00000
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
223 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
224 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
228 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
221 222 223 224 225
221 13F-3 0.00000
222 14F 0 0.00000 0.00000
223 14F+1 0.00000 0.00000 0.00000
224 14F-1 0.00000 0.00000 0.00000 0.00000
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
228 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
226 227 228 229 230
226 14F-2 0.00000
227 14F+3 0.00000 0.00000
228 14F-3 0.00000 0.00000 0.00001
229 15G 0 0.00000 0.00000 0.00000 0.00000
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
231 232 233 234 235
231 15G-1 0.00000
232 15G+2 0.00000 0.00000
233 15G-2 0.00000 0.00000 0.00000
234 15G+3 0.00000 0.00000 0.00000 0.00000
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
236 237
236 15G+4 0.00000
237 15G-4 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.10246 0.55218 0.55028 0.00189
2 2S 0.78459 0.39125 0.39334 -0.00209
3 3S 0.09442 0.04603 0.04839 -0.00236
4 4S 0.43553 0.23621 0.19932 0.03690
5 5S 0.67929 0.41082 0.26847 0.14235
6 6S 0.20731 0.15806 0.04924 0.10882
7 7PX 0.06074 0.04408 0.01666 0.02741
8 7PY 0.07597 0.04177 0.03421 0.00756
9 7PZ 0.03135 0.01568 0.01568 0.00000
10 8PX 0.18988 0.13587 0.05401 0.08186
11 8PY 0.23974 0.13104 0.10870 0.02234
12 8PZ 0.10106 0.05053 0.05053 0.00000
13 9PX 0.35510 0.24365 0.11144 0.13221
14 9PY 0.33657 0.18498 0.15160 0.03338
15 9PZ 0.20980 0.10490 0.10490 0.00000
16 10PX 0.23789 0.16501 0.07288 0.09212
17 10PY 0.13313 0.07819 0.05495 0.02324
18 10PZ 0.16862 0.08431 0.08431 0.00000
19 11PX 0.04369 0.03674 0.00695 0.02980
20 11PY 0.01278 0.00855 0.00424 0.00431
21 11PZ 0.02825 0.01412 0.01412 0.00000
22 12D 0 0.00016 0.00009 0.00007 0.00001
23 12D+1 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00025 0.00013 0.00013 0.00000
25 12D+2 0.00051 0.00026 0.00025 0.00000
26 12D-2 0.00047 0.00032 0.00016 0.00016
27 13D 0 0.00164 0.00087 0.00077 0.00010
28 13D+1 0.00001 0.00000 0.00000 0.00000
29 13D-1 0.00461 0.00231 0.00231 0.00000
30 13D+2 0.00555 0.00280 0.00275 0.00004
31 13D-2 0.00776 0.00508 0.00268 0.00239
32 14D 0 0.00268 0.00100 0.00169 -0.00069
33 14D+1 0.00004 0.00002 0.00002 0.00000
34 14D-1 0.02245 0.01122 0.01122 0.00000
35 14D+2 0.01247 0.00624 0.00623 0.00001
36 14D-2 0.02958 0.01904 0.01054 0.00851
37 15D 0 0.00130 -0.00025 0.00156 -0.00181
38 15D+1 0.00007 0.00003 0.00003 0.00000
39 15D-1 0.01828 0.00914 0.00914 0.00000
40 15D+2 0.00641 0.00327 0.00314 0.00013
41 15D-2 0.01870 0.01306 0.00564 0.00742
42 16F 0 0.00007 0.00003 0.00003 0.00000
43 16F+1 0.00001 0.00001 0.00001 0.00000
44 16F-1 0.00011 0.00006 0.00006 0.00000
45 16F+2 0.00014 0.00007 0.00007 0.00000
46 16F-2 0.00000 0.00000 0.00000 0.00000
47 16F+3 0.00024 0.00013 0.00011 0.00002
48 16F-3 0.00022 0.00011 0.00011 0.00001
49 17F 0 0.00105 0.00052 0.00052 0.00000
50 17F+1 0.00032 0.00016 0.00016 0.00000
51 17F-1 0.00063 0.00031 0.00031 0.00000
52 17F+2 0.00177 0.00089 0.00089 0.00000
53 17F-2 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.00298 0.00168 0.00131 0.00037
55 17F-3 0.00111 0.00048 0.00064 -0.00016
56 18F 0 0.00161 0.00080 0.00080 0.00000
57 18F+1 0.00032 0.00018 0.00014 0.00004
58 18F-1 0.00038 0.00018 0.00020 -0.00003
59 18F+2 0.00331 0.00166 0.00166 0.00000
60 18F-2 0.00000 0.00000 0.00000 0.00000
61 18F+3 0.00398 0.00242 0.00156 0.00087
62 18F-3 0.00112 0.00030 0.00082 -0.00052
63 19G 0 0.00002 0.00001 0.00001 0.00000
64 19G+1 0.00000 0.00000 0.00000 0.00000
65 19G-1 0.00006 0.00003 0.00003 0.00000
66 19G+2 0.00004 0.00002 0.00002 0.00000
67 19G-2 0.00001 0.00001 0.00001 0.00000
68 19G+3 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00006 0.00003 0.00003 0.00000
70 19G+4 0.00009 0.00005 0.00005 0.00000
71 19G-4 0.00013 0.00007 0.00007 0.00000
72 20G 0 0.00001 0.00000 0.00001 -0.00001
73 20G+1 0.00000 0.00000 0.00000 0.00000
74 20G-1 0.00049 0.00024 0.00024 0.00000
75 20G+2 0.00008 0.00004 0.00004 0.00000
76 20G-2 -0.00001 -0.00003 0.00002 -0.00005
77 20G+3 0.00000 0.00000 0.00000 0.00000
78 20G-3 0.00061 0.00030 0.00030 0.00000
79 20G+4 0.00028 0.00013 0.00015 -0.00002
80 20G-4 0.00126 0.00062 0.00064 -0.00003
81 21H 0 0.00003 0.00001 0.00001 0.00000
82 21H+1 0.00001 0.00000 0.00000 0.00000
83 21H-1 0.00002 0.00001 0.00001 0.00000
84 21H+2 0.00004 0.00002 0.00002 0.00000
85 21H-2 0.00000 0.00000 0.00000 0.00000
86 21H+3 0.00001 0.00001 0.00001 0.00000
87 21H-3 0.00002 0.00001 0.00001 0.00000
88 21H+4 0.00003 0.00002 0.00002 0.00000
89 21H-4 0.00000 0.00000 0.00000 0.00000
90 21H+5 0.00008 0.00004 0.00004 -0.00001
91 21H-5 0.00005 0.00003 0.00003 0.00000
92 2 O 1S 1.12315 0.56160 0.56155 0.00005
93 2S 0.78347 0.39170 0.39176 -0.00006
94 3S 0.09546 0.04774 0.04772 0.00003
95 4S 0.56966 0.28521 0.28445 0.00076
96 5S 0.92495 0.46260 0.46235 0.00024
97 6S 0.28687 0.13832 0.14855 -0.01022
98 7PX 0.11717 0.06642 0.05075 0.01567
99 7PY 0.10473 0.05294 0.05179 0.00116
100 7PZ 0.08787 0.04393 0.04393 0.00000
101 8PX 0.32790 0.18494 0.14297 0.04197
102 8PY 0.29966 0.15137 0.14829 0.00307
103 8PZ 0.25000 0.12500 0.12500 0.00000
104 9PX 0.58462 0.32434 0.26028 0.06405
105 9PY 0.55260 0.27848 0.27412 0.00435
106 9PZ 0.47113 0.23556 0.23556 0.00000
107 10PX 0.51033 0.27438 0.23595 0.03843
108 10PY 0.42735 0.21235 0.21500 -0.00265
109 10PZ 0.44093 0.22047 0.22047 0.00000
110 11PX 0.13146 0.06308 0.06838 -0.00531
111 11PY 0.06208 0.02721 0.03487 -0.00767
112 11PZ 0.13243 0.06621 0.06621 0.00000
113 12D 0 0.00003 0.00001 0.00001 0.00000
114 12D+1 0.00000 0.00000 0.00000 0.00000
115 12D-1 0.00005 0.00003 0.00003 0.00000
116 12D+2 0.00009 0.00004 0.00004 0.00000
117 12D-2 0.00004 0.00002 0.00002 0.00000
118 13D 0 0.00035 0.00018 0.00017 0.00000
119 13D+1 0.00000 0.00000 0.00000 0.00000
120 13D-1 0.00077 0.00039 0.00039 0.00000
121 13D+2 0.00112 0.00056 0.00056 0.00000
122 13D-2 0.00062 0.00033 0.00029 0.00004
123 14D 0 0.00250 0.00125 0.00125 0.00000
124 14D+1 0.00000 0.00000 0.00000 0.00000
125 14D-1 0.00689 0.00345 0.00345 0.00000
126 14D+2 0.00804 0.00399 0.00404 -0.00005
127 14D-2 0.00572 0.00319 0.00254 0.00065
128 15D 0 0.00086 0.00022 0.00064 -0.00043
129 15D+1 0.00001 0.00000 0.00000 0.00000
130 15D-1 0.00951 0.00475 0.00475 0.00000
131 15D+2 0.00419 0.00135 0.00283 -0.00148
132 15D-2 0.00400 0.00110 0.00291 -0.00181
133 16F 0 0.00000 0.00000 0.00000 0.00000
134 16F+1 0.00000 0.00000 0.00000 0.00000
135 16F-1 0.00000 0.00000 0.00000 0.00000
136 16F+2 0.00000 0.00000 0.00000 0.00000
137 16F-2 0.00000 0.00000 0.00000 0.00000
138 16F+3 0.00001 0.00000 0.00000 0.00000
139 16F-3 0.00001 0.00000 0.00000 0.00000
140 17F 0 0.00014 0.00007 0.00007 0.00000
141 17F+1 0.00002 0.00001 0.00001 0.00000
142 17F-1 0.00021 0.00011 0.00010 0.00001
143 17F+2 0.00031 0.00015 0.00015 0.00000
144 17F-2 0.00000 0.00000 0.00000 0.00000
145 17F+3 0.00042 0.00023 0.00019 0.00004
146 17F-3 0.00045 0.00023 0.00022 0.00000
147 18F 0 0.00043 0.00021 0.00021 0.00000
148 18F+1 0.00000 -0.00001 0.00001 -0.00002
149 18F-1 0.00020 0.00009 0.00011 -0.00002
150 18F+2 0.00109 0.00054 0.00054 0.00000
151 18F-2 0.00000 0.00000 0.00000 0.00000
152 18F+3 0.00100 0.00041 0.00059 -0.00019
153 18F-3 0.00050 0.00020 0.00030 -0.00009
154 19G 0 0.00000 0.00000 0.00000 0.00000
155 19G+1 0.00000 0.00000 0.00000 0.00000
156 19G-1 0.00000 0.00000 0.00000 0.00000
157 19G+2 0.00000 0.00000 0.00000 0.00000
158 19G-2 0.00000 0.00000 0.00000 0.00000
159 19G+3 0.00000 0.00000 0.00000 0.00000
160 19G-3 0.00000 0.00000 0.00000 0.00000
161 19G+4 0.00000 0.00000 0.00000 0.00000
162 19G-4 0.00000 0.00000 0.00000 0.00000
163 20G 0 0.00002 0.00001 0.00001 0.00000
164 20G+1 0.00000 0.00000 0.00000 0.00000
165 20G-1 0.00013 0.00007 0.00007 0.00000
166 20G+2 0.00005 0.00003 0.00002 0.00001
167 20G-2 0.00002 0.00001 0.00001 0.00000
168 20G+3 0.00000 0.00000 0.00000 0.00000
169 20G-3 0.00011 0.00006 0.00006 0.00000
170 20G+4 0.00010 0.00005 0.00005 0.00001
171 20G-4 0.00016 0.00008 0.00009 -0.00001
172 21H 0 0.00000 0.00000 0.00000 0.00000
173 21H+1 0.00000 0.00000 0.00000 0.00000
174 21H-1 0.00000 0.00000 0.00000 0.00000
175 21H+2 0.00000 0.00000 0.00000 0.00000
176 21H-2 0.00000 0.00000 0.00000 0.00000
177 21H+3 0.00000 0.00000 0.00000 0.00000
178 21H-3 0.00000 0.00000 0.00000 0.00000
179 21H+4 0.00000 0.00000 0.00000 0.00000
180 21H-4 0.00000 0.00000 0.00000 0.00000
181 21H+5 0.00001 0.00000 0.00000 0.00000
182 21H-5 0.00001 0.00000 0.00000 0.00000
183 3 H 1S 0.03352 0.01891 0.01461 0.00431
184 2S 0.13815 0.07728 0.06087 0.01641
185 3S 0.41056 0.23156 0.17901 0.05255
186 4S 0.34013 0.19657 0.14356 0.05302
187 5S 0.03178 0.01491 0.01687 -0.00196
188 6PX 0.00017 0.00009 0.00009 0.00000
189 6PY 0.00008 0.00005 0.00003 0.00001
190 6PZ 0.00001 0.00001 0.00001 0.00000
191 7PX 0.00157 0.00082 0.00075 0.00007
192 7PY 0.00068 0.00037 0.00031 0.00006
193 7PZ 0.00011 0.00006 0.00006 0.00000
194 8PX 0.01365 0.00546 0.00819 -0.00273
195 8PY 0.00695 0.00430 0.00265 0.00166
196 8PZ 0.00126 0.00063 0.00063 0.00000
197 9PX -0.00400 -0.01209 0.00809 -0.02017
198 9PY 0.00215 0.00156 0.00060 0.00096
199 9PZ 0.00222 0.00111 0.00111 0.00000
200 10D 0 0.00000 0.00000 0.00000 0.00000
201 10D+1 0.00000 0.00000 0.00000 0.00000
202 10D-1 0.00000 0.00000 0.00000 0.00000
203 10D+2 0.00002 0.00001 0.00001 0.00001
204 10D-2 0.00002 0.00001 0.00001 0.00000
205 11D 0 0.00023 0.00011 0.00012 -0.00001
206 11D+1 0.00005 0.00002 0.00002 0.00000
207 11D-1 0.00004 0.00002 0.00002 0.00000
208 11D+2 0.00035 0.00018 0.00018 0.00000
209 11D-2 0.00064 0.00037 0.00027 0.00010
210 12D 0 -0.00017 -0.00033 0.00016 -0.00049
211 12D+1 0.00019 0.00010 0.00010 0.00000
212 12D-1 0.00023 0.00011 0.00011 0.00000
213 12D+2 0.00018 -0.00045 0.00062 -0.00107
214 12D-2 0.00101 0.00061 0.00039 0.00022
215 13F 0 0.00000 0.00000 0.00000 0.00000
216 13F+1 0.00000 0.00000 0.00000 0.00000
217 13F-1 0.00000 0.00000 0.00000 0.00000
218 13F+2 0.00000 0.00000 0.00000 0.00000
219 13F-2 0.00000 0.00000 0.00000 0.00000
220 13F+3 0.00001 0.00001 0.00000 0.00000
221 13F-3 0.00001 0.00001 0.00001 0.00000
222 14F 0 0.00000 0.00000 0.00000 0.00000
223 14F+1 0.00002 0.00000 0.00002 -0.00003
224 14F-1 0.00000 0.00000 -0.00001 0.00001
225 14F+2 0.00000 0.00000 0.00000 0.00000
226 14F-2 0.00000 0.00000 0.00000 0.00000
227 14F+3 0.00003 0.00003 0.00000 0.00003
228 14F-3 0.00013 0.00005 0.00008 -0.00002
229 15G 0 0.00000 0.00000 0.00000 0.00000
230 15G+1 0.00000 0.00000 0.00000 0.00000
231 15G-1 0.00000 0.00000 0.00000 0.00000
232 15G+2 0.00000 0.00000 0.00000 0.00000
233 15G-2 0.00000 0.00000 0.00000 0.00000
234 15G+3 0.00000 0.00000 0.00000 0.00000
235 15G-3 0.00000 0.00000 0.00000 0.00000
236 15G+4 0.00000 0.00000 0.00000 0.00000
237 15G-4 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 5.026008 0.545064 0.112871
2 O 0.545064 7.818486 -0.029507
3 H 0.112871 -0.029507 0.898653
Atomic-Atomic Spin Densities.
1 2 3
1 C 1.301897 -0.233617 -0.311752
2 O -0.233617 0.358519 0.015644
3 H -0.311752 0.015644 0.399034
Mulliken charges and spin densities:
1 2
1 C 0.316058 0.756528
2 O -0.334042 0.140545
3 H 0.017984 0.102927
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.334042 0.859455
2 O -0.334042 0.140545
Electronic spatial extent (au): <R**2>= 50.5540
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.9106 Y= 2.0028 Z= 0.0000 Tot= 2.2001
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.2831 YY= -11.4454 ZZ= -10.9434
XY= -1.0637 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0591 YY= -0.2214 ZZ= 0.2806
XY= -1.0637 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.3173 YYY= -1.7179 ZZZ= 0.0000 XYY= -1.7079
XXY= -0.3273 XXZ= 0.0000 XZZ= -0.1521 YZZ= -0.5739
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -14.4589 YYYY= -39.4332 ZZZZ= -9.7373 XXXY= 0.8884
XXXZ= 0.0000 YYYX= -0.0121 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.7192 XXZZ= -4.1771 YYZZ= -8.0876
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6510
N-N= 2.648830242808D+01 E-N=-3.201483249774D+02 KE= 1.131353362933D+02
Symmetry A' KE= 1.094164031604D+02
Symmetry A" KE= 3.718933132810D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.614295 29.204476
2 O -11.359866 16.033178
3 O -1.458638 2.771432
4 O -0.856242 1.831152
5 O -0.708251 2.016213
6 O -0.645652 1.859467
7 O -0.582031 2.024660
8 O -0.382052 1.654182
9 V 0.092169 0.972154
10 V 0.098924 0.269834
11 V 0.171515 0.348675
12 V 0.189910 0.348186
13 V 0.228792 0.796431
14 V 0.271694 0.438695
15 V 0.329628 0.534753
16 V 0.392975 0.818898
17 V 0.440587 0.925850
18 V 0.446248 0.988682
19 V 0.470385 0.624985
20 V 0.518701 0.884554
21 V 0.552715 0.844217
22 V 0.630750 0.854715
23 V 0.633298 0.891154
24 V 0.717771 0.817321
25 V 0.727761 1.320456
26 V 0.780903 1.375221
27 V 0.818350 1.245593
28 V 0.847609 1.565853
29 V 0.880727 1.261012
30 V 0.900093 1.292692
31 V 0.989125 2.596520
32 V 1.047097 1.678640
33 V 1.139035 1.311247
34 V 1.180708 1.488907
35 V 1.312975 1.683495
36 V 1.322983 1.699541
37 V 1.343073 1.934018
38 V 1.400713 1.554162
39 V 1.474822 1.884691
40 V 1.482029 1.820714
41 V 1.504753 1.874403
42 V 1.531696 1.799248
43 V 1.587273 1.958843
44 V 1.597642 1.836576
45 V 1.604148 1.970597
46 V 1.659475 2.937861
47 V 1.769968 2.430913
48 V 1.792342 2.906936
49 V 1.856626 2.674474
50 V 1.907121 2.317953
51 V 1.922650 2.142008
52 V 1.966758 2.899684
53 V 2.010988 2.556215
54 V 2.016449 2.418894
55 V 2.046626 2.226058
56 V 2.109738 2.730691
57 V 2.170857 3.159762
58 V 2.336868 2.896237
59 V 2.432940 2.801075
60 V 2.549991 2.826883
61 V 2.621891 3.504846
62 V 2.712374 3.647370
63 V 2.735244 3.824837
64 V 2.806664 3.445673
65 V 2.942947 3.608921
66 V 2.966930 3.556734
67 V 3.025877 3.677678
68 V 3.086958 3.725064
69 V 3.141781 3.541991
70 V 3.143598 3.985543
71 V 3.188679 3.812540
72 V 3.243271 3.652590
73 V 3.326032 4.296244
74 V 3.426061 3.679458
75 V 3.479510 4.077234
76 V 3.559222 4.212360
77 V 3.594977 4.143428
78 V 3.700312 4.215442
79 V 3.743742 4.153928
80 V 3.756697 4.444859
81 V 3.785145 4.115820
82 V 3.848174 4.216334
83 V 3.852786 4.309535
84 V 3.858682 4.355639
85 V 4.003284 5.025259
86 V 4.044822 4.766044
87 V 4.072141 5.048343
88 V 4.213869 5.164652
89 V 4.224087 4.701509
90 V 4.301898 5.145497
91 V 4.416175 5.546987
92 V 4.435855 5.306914
93 V 4.557972 5.568131
94 V 4.579543 5.669820
95 V 4.598327 6.022904
96 V 4.646970 6.351165
97 V 4.681070 5.917697
98 V 4.715550 5.923252
99 V 4.735367 5.611051
100 V 4.870437 5.668514
101 V 4.955564 5.185505
102 V 5.028767 5.430925
103 V 5.117054 6.160608
104 V 5.125054 5.731439
105 V 5.329536 6.352674
106 V 5.414949 6.269207
107 V 5.445246 5.817582
108 V 5.484503 7.517190
109 V 5.866361 7.930716
110 V 5.898756 6.749228
111 V 6.046688 7.085064
112 V 6.050571 6.484914
113 V 6.130551 6.756285
114 V 6.327424 7.766074
115 V 6.411236 7.054756
116 V 6.522280 7.204853
117 V 6.609679 7.145373
118 V 6.942300 8.022074
119 V 7.013139 7.917987
120 V 7.066861 7.914619
121 V 7.136092 8.091827
122 V 7.150521 8.122259
123 V 7.200441 8.394427
124 V 7.271840 8.238322
125 V 7.329692 8.005947
126 V 7.385042 8.627439
127 V 7.498748 8.145766
128 V 7.516157 8.403344
129 V 7.560342 8.335774
130 V 7.660230 8.476381
131 V 7.670976 9.761278
132 V 7.786216 9.274047
133 V 7.805485 8.411007
134 V 7.881131 8.448229
135 V 8.267796 9.360967
136 V 8.422254 10.164781
137 V 8.525574 10.792677
138 V 8.607912 11.239568
139 V 8.747317 13.315709
140 V 8.810083 12.320301
141 V 8.838563 10.607146
142 V 8.923904 10.573994
143 V 8.987512 9.790102
144 V 9.051204 10.088454
145 V 9.303823 10.349496
146 V 9.341089 11.136048
147 V 9.500824 10.542838
148 V 9.541497 10.940661
149 V 9.817122 11.755948
150 V 9.817468 12.666776
151 V 9.929455 11.157009
152 V 9.958473 11.108151
153 V 9.976744 11.455430
154 V 10.044950 11.165188
155 V 10.068480 11.422017
156 V 10.075021 11.362530
157 V 10.203733 11.951591
158 V 10.295372 12.150874
159 V 10.542531 11.975148
160 V 10.733224 11.945356
161 V 10.804714 13.631423
162 V 10.818866 12.594394
163 V 10.957830 12.535927
164 V 11.056364 13.155714
165 V 11.155043 12.616141
166 V 11.162836 13.280107
167 V 11.476251 13.457985
168 V 11.508436 16.239356
169 V 11.927835 14.947889
170 V 12.097418 14.727210
171 V 12.316180 15.060671
172 V 12.663578 13.132030
173 V 12.664981 13.085698
174 V 12.719264 13.221566
175 V 12.720209 13.228107
176 V 13.002977 17.801906
177 V 13.211417 14.081594
178 V 13.291760 13.860051
179 V 13.318911 15.107567
180 V 13.436965 15.028517
181 V 13.543022 14.898232
182 V 13.601921 14.522830
183 V 13.795537 14.527119
184 V 13.814033 14.564600
185 V 14.055413 14.720886
186 V 14.111926 15.207840
187 V 14.138283 15.021196
188 V 14.168717 15.410649
189 V 14.236303 15.076020
190 V 14.237517 15.098775
191 V 14.322230 15.269985
192 V 14.472255 15.346969
193 V 14.521311 17.054267
194 V 14.699630 15.452685
195 V 14.713302 16.123431
196 V 14.937107 17.741955
197 V 15.131840 16.408442
198 V 15.186025 16.065375
199 V 15.542983 16.549452
200 V 15.811175 17.774337
201 V 16.043686 21.293096
202 V 16.119788 19.150355
203 V 16.198549 18.411642
204 V 16.270241 22.355910
205 V 16.760386 21.788489
206 V 16.828277 21.904441
207 V 16.887709 19.371691
208 V 17.260833 18.486946
209 V 17.436403 19.027181
210 V 17.621103 18.977495
211 V 17.996531 20.035884
212 V 18.243289 25.719389
213 V 18.501170 20.553243
214 V 18.507822 20.508599
215 V 18.538975 21.048609
216 V 18.828400 20.894390
217 V 18.836993 20.988974
218 V 19.049050 22.326507
219 V 19.059419 22.282052
220 V 19.318586 21.462052
221 V 19.362137 21.503547
222 V 19.454582 21.762005
223 V 19.600220 22.003838
224 V 19.610121 22.065680
225 V 19.764252 22.992445
226 V 19.887176 22.977765
227 V 20.288980 22.691190
228 V 21.195117 25.009369
229 V 21.417799 25.177522
230 V 22.207915 28.500149
231 V 22.259411 28.522698
232 V 22.443862 28.023473
233 V 23.317395 29.418156
234 V 23.442862 29.512348
235 V 24.054241 30.907975
236 V 39.745737 77.972058
237 V 63.654706 131.838777
Total kinetic energy from orbitals= 1.147895181091D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.39380 442.70788 157.96917 147.67145
2 O(17) 0.02700 -16.36488 -5.83940 -5.45874
3 H(1) 0.05647 252.42570 90.07176 84.20015
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.499168 -0.120917 -0.378251
2 Atom 0.785868 -0.315566 -0.470302
3 Atom 0.026148 0.009295 -0.035443
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.456537 0.000000 0.000000
2 Atom 0.343936 0.000000 0.000000
3 Atom -0.036202 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.3783 -50.758 -18.112 -16.931 0.0000 0.0000 1.0000
1 C(13) Bbb -0.3627 -48.676 -17.369 -16.237 -0.4681 0.8837 0.0000
Bcc 0.7410 99.434 35.480 33.167 0.8837 0.4681 0.0000
Baa -0.4703 34.031 12.143 11.351 0.0000 0.0000 1.0000
2 O(17) Bbb -0.4141 29.967 10.693 9.996 -0.2755 0.9613 0.0000
Bcc 0.8844 -63.998 -22.836 -21.347 0.9613 0.2755 0.0000
Baa -0.0354 -18.911 -6.748 -6.308 0.0000 0.0000 1.0000
3 H(1) Bbb -0.0194 -10.377 -3.703 -3.461 0.6218 0.7832 0.0000
Bcc 0.0549 29.287 10.450 9.769 0.7832 -0.6218 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 02:32:06 2019, MaxMem= 13421772800 cpu: 26.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H1O1(2)\LOOS\04-Apr-201
9\0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\H
,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF=-
113.2976579\MP2=-113.7105112\MP3=-113.7026622\PUHF=-113.2976579\PMP2-0
=-113.7105112\MP4SDQ=-113.710854\CCSD=-113.7090126\CCSD(T)=-113.728705
1\RMSD=9.023e-09\PG=CS [SG(C1H1O1)]\\@
MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS
TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT
HAPPENS TO HIM.
- CHUCK KNOX, SEATTLE SEAHAWKS, 1985
Job cpu time: 0 days 17 hours 53 minutes 57.7 seconds.
File lengths (MBytes): RWF= 3364 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 02:32:06 2019.
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