Entering Gaussian System, Link 0=g16 Initial command: /opt/cms/q-ch/gaussian/A03/g16/l1.exe "/scr/a.zhugayevych/174656/Gau-1621.inp" -scrdir="/scr/a.zhugayevych/174656/" Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /opt/cms/q-ch/gaussian/A03/g16/l1.exe PID= 1622. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 14-Oct-2020 ****************************************** %rwf=CrCO6_molec_PBE0a3p_nbo.rwf ---------------------------------------------------------------------- #P PBE1PBE Def2TZVP int(ultrafine) gfprint nosymm pop(NBO,SaveNBOs) De nsity ---------------------------------------------------------------------- 1/30=1,38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=44,7=101,11=2,24=100,25=1,30=1,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1,40=1,73=1/1,7; 99/5=1,9=1/99; Leave Link 1 at Wed Oct 14 12:02:12 2020, MaxMem= 0 cpu: 0.7 elap: 0.4 (Enter /opt/cms/q-ch/gaussian/A03/g16/l101.exe) Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cr 0. 0. 0. C 1.89781 0. 0. C 0. -1.89781 0. C -1.89781 0. 0. C 0. 1.89781 0. C 0. 0. 1.89781 C 0. 0. -1.89781 O 3.03462 0. 0. O 0. -3.03462 0. O -3.03462 0. 0. O 0. 3.03462 0. O 0. 0. 3.03462 O 0. 0. -3.03462 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 13 NQM= 13 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 52 12 12 12 12 12 12 16 16 16 AtmWgt= 51.9405097 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 24.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 Atom 11 12 13 IAtWgt= 16 16 16 AtmWgt= 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Oct 14 12:02:13 2020, MaxMem= 7068979123 cpu: 1.6 elap: 0.3 (Enter /opt/cms/q-ch/gaussian/A03/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 1.897809 0.000000 0.000000 3 6 0 0.000000 -1.897809 0.000000 4 6 0 -1.897809 0.000000 0.000000 5 6 0 0.000000 1.897809 0.000000 6 6 0 0.000000 0.000000 1.897809 7 6 0 0.000000 0.000000 -1.897809 8 8 0 3.034617 0.000000 0.000000 9 8 0 0.000000 -3.034617 0.000000 10 8 0 -3.034617 0.000000 0.000000 11 8 0 0.000000 3.034617 0.000000 12 8 0 0.000000 0.000000 3.034617 13 8 0 0.000000 0.000000 -3.034617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.897809 0.000000 3 C 1.897809 2.683907 0.000000 4 C 1.897809 3.795618 2.683907 0.000000 5 C 1.897809 2.683907 3.795618 2.683907 0.000000 6 C 1.897809 2.683907 2.683907 2.683907 2.683907 7 C 1.897809 2.683907 2.683907 2.683907 2.683907 8 O 3.034617 1.136808 3.579187 4.932426 3.579187 9 O 3.034617 3.579187 1.136808 3.579187 4.932426 10 O 3.034617 4.932426 3.579187 1.136808 3.579187 11 O 3.034617 3.579187 4.932426 3.579187 1.136808 12 O 3.034617 3.579187 3.579187 3.579187 3.579187 13 O 3.034617 3.579187 3.579187 3.579187 3.579187 6 7 8 9 10 6 C 0.000000 7 C 3.795618 0.000000 8 O 3.579187 3.579187 0.000000 9 O 3.579187 3.579187 4.291597 0.000000 10 O 3.579187 3.579187 6.069234 4.291597 0.000000 11 O 3.579187 3.579187 4.291597 6.069234 4.291597 12 O 1.136808 4.932426 4.291597 4.291597 4.291597 13 O 4.932426 1.136808 4.291597 4.291597 4.291597 11 12 13 11 O 0.000000 12 O 4.291597 0.000000 13 O 4.291597 6.069234 0.000000 Symmetry turned off by external request. Stoichiometry C6CrO6 Framework group OH[O(Cr),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Rotational constants (GHZ): 0.6631723 0.6631723 0.6631723 Leave Link 202 at Wed Oct 14 12:02:13 2020, MaxMem= 7068979123 cpu: 0.1 elap: 0.1 (Enter /opt/cms/q-ch/gaussian/A03/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 24 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set (Overlap normalization): Atom Cr1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.2544778070D+06 0.2429047764D-03 0.3813179705D+05 0.1884352361D-02 0.8675293061D+04 0.9800958439D-02 0.2455009985D+04 0.3982500865D-01 0.7991621779D+03 0.1294054373D+00 0.2869002149D+03 0.3062900181D+00 0.1112541323D+03 0.4346283498D+00 0.4386415264D+02 0.2246956287D+00 Atom Cr1 Shell 2 S 4 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2793266917D+03 -0.2436335791D-01 0.8627473238D+02 -0.1151149539D+00 0.1355575611D+02 0.5509226628D+00 0.5697811275D+01 0.5361135469D+00 Atom Cr1 Shell 3 S 2 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.8563658262D+01 -0.3712301769D+00 0.1398829677D+01 0.1168116946D+01 Atom Cr1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.5728817112D+00 0.1000000000D+01 Atom Cr1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.9009617132D-01 0.1000000000D+01 Atom Cr1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.3412588513D-01 0.1000000000D+01 Atom Cr1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.1306439886D+04 0.2829280065D-02 0.3092531144D+03 0.2277662920D-01 0.9899627396D+02 0.1056456190D+00 0.3675691645D+02 0.2994994492D+00 0.1456665708D+02 0.4770624536D+00 0.5873993743D+01 0.2765423438D+00 Atom Cr1 Shell 8 P 3 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.2289099970D+02 -0.1941210608D-01 0.3085500182D+01 0.3861887582D+00 0.1213232912D+01 0.6762390890D+00 Atom Cr1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.4493168070D+00 0.1000000000D+01 Atom Cr1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.1206750000D+00 0.1000000000D+01 Atom Cr1 Shell 11 D 4 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.4372007448D+02 0.2209325926D-01 0.1239124265D+02 0.1280143877D+00 0.4263944201D+01 0.3865291028D+00 0.1552522179D+01 0.6410330144D+00 Atom Cr1 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 0.000000000000 0.5376192949D+00 0.1000000000D+01 Atom Cr1 Shell 13 D 1 bf 29 - 33 0.000000000000 0.000000000000 0.000000000000 0.1649317307D+00 0.1000000000D+01 Atom Cr1 Shell 14 D 1 bf 34 - 38 0.000000000000 0.000000000000 0.000000000000 0.5100000000D-01 0.1000000000D+01 Atom Cr1 Shell 15 F 1 bf 39 - 45 0.000000000000 0.000000000000 0.000000000000 0.1147000000D+01 0.1000000000D+01 Atom C2 Shell 16 S 6 bf 46 - 46 3.586339246735 0.000000000000 0.000000000000 0.1357534968D+05 0.6064550360D-03 0.2035233368D+04 0.4697908888D-02 0.4632256236D+03 0.2433247765D-01 0.1312001960D+03 0.9739996831D-01 0.4285301589D+02 0.3019558425D+00 0.1558418577D+02 0.6623360914D+00 Atom C2 Shell 17 S 2 bf 47 - 47 3.586339246735 0.000000000000 0.000000000000 0.6206713851D+01 0.6559530854D+00 0.2576489653D+01 0.3758563329D+00 Atom C2 Shell 18 S 1 bf 48 - 48 3.586339246735 0.000000000000 0.000000000000 0.5769633942D+00 0.1000000000D+01 Atom C2 Shell 19 S 1 bf 49 - 49 3.586339246735 0.000000000000 0.000000000000 0.2297283136D+00 0.1000000000D+01 Atom C2 Shell 20 S 1 bf 50 - 50 3.586339246735 0.000000000000 0.000000000000 0.9516444003D-01 0.1000000000D+01 Atom C2 Shell 21 P 4 bf 51 - 53 3.586339246735 0.000000000000 0.000000000000 0.3469723224D+02 0.1132722000D-01 0.7958262283D+01 0.7616965920D-01 0.2378082688D+01 0.3019225220D+00 0.8143320818D+00 0.7278502735D+00 Atom C2 Shell 22 P 1 bf 54 - 56 3.586339246735 0.000000000000 0.000000000000 0.2888754725D+00 0.1000000000D+01 Atom C2 Shell 23 P 1 bf 57 - 59 3.586339246735 0.000000000000 0.000000000000 0.1005682367D+00 0.1000000000D+01 Atom C2 Shell 24 D 1 bf 60 - 64 3.586339246735 0.000000000000 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C2 Shell 25 D 1 bf 65 - 69 3.586339246735 0.000000000000 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C2 Shell 26 F 1 bf 70 - 76 3.586339246735 0.000000000000 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom C3 Shell 27 S 6 bf 77 - 77 0.000000000000 -3.586339246735 0.000000000000 0.1357534968D+05 0.6064550360D-03 0.2035233368D+04 0.4697908888D-02 0.4632256236D+03 0.2433247765D-01 0.1312001960D+03 0.9739996831D-01 0.4285301589D+02 0.3019558425D+00 0.1558418577D+02 0.6623360914D+00 Atom C3 Shell 28 S 2 bf 78 - 78 0.000000000000 -3.586339246735 0.000000000000 0.6206713851D+01 0.6559530854D+00 0.2576489653D+01 0.3758563329D+00 Atom C3 Shell 29 S 1 bf 79 - 79 0.000000000000 -3.586339246735 0.000000000000 0.5769633942D+00 0.1000000000D+01 Atom C3 Shell 30 S 1 bf 80 - 80 0.000000000000 -3.586339246735 0.000000000000 0.2297283136D+00 0.1000000000D+01 Atom C3 Shell 31 S 1 bf 81 - 81 0.000000000000 -3.586339246735 0.000000000000 0.9516444003D-01 0.1000000000D+01 Atom C3 Shell 32 P 4 bf 82 - 84 0.000000000000 -3.586339246735 0.000000000000 0.3469723224D+02 0.1132722000D-01 0.7958262283D+01 0.7616965920D-01 0.2378082688D+01 0.3019225220D+00 0.8143320818D+00 0.7278502735D+00 Atom C3 Shell 33 P 1 bf 85 - 87 0.000000000000 -3.586339246735 0.000000000000 0.2888754725D+00 0.1000000000D+01 Atom C3 Shell 34 P 1 bf 88 - 90 0.000000000000 -3.586339246735 0.000000000000 0.1005682367D+00 0.1000000000D+01 Atom C3 Shell 35 D 1 bf 91 - 95 0.000000000000 -3.586339246735 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C3 Shell 36 D 1 bf 96 - 100 0.000000000000 -3.586339246735 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C3 Shell 37 F 1 bf 101 - 107 0.000000000000 -3.586339246735 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom C4 Shell 38 S 6 bf 108 - 108 -3.586339246735 0.000000000000 0.000000000000 0.1357534968D+05 0.6064550360D-03 0.2035233368D+04 0.4697908888D-02 0.4632256236D+03 0.2433247765D-01 0.1312001960D+03 0.9739996831D-01 0.4285301589D+02 0.3019558425D+00 0.1558418577D+02 0.6623360914D+00 Atom C4 Shell 39 S 2 bf 109 - 109 -3.586339246735 0.000000000000 0.000000000000 0.6206713851D+01 0.6559530854D+00 0.2576489653D+01 0.3758563329D+00 Atom C4 Shell 40 S 1 bf 110 - 110 -3.586339246735 0.000000000000 0.000000000000 0.5769633942D+00 0.1000000000D+01 Atom C4 Shell 41 S 1 bf 111 - 111 -3.586339246735 0.000000000000 0.000000000000 0.2297283136D+00 0.1000000000D+01 Atom C4 Shell 42 S 1 bf 112 - 112 -3.586339246735 0.000000000000 0.000000000000 0.9516444003D-01 0.1000000000D+01 Atom C4 Shell 43 P 4 bf 113 - 115 -3.586339246735 0.000000000000 0.000000000000 0.3469723224D+02 0.1132722000D-01 0.7958262283D+01 0.7616965920D-01 0.2378082688D+01 0.3019225220D+00 0.8143320818D+00 0.7278502735D+00 Atom C4 Shell 44 P 1 bf 116 - 118 -3.586339246735 0.000000000000 0.000000000000 0.2888754725D+00 0.1000000000D+01 Atom C4 Shell 45 P 1 bf 119 - 121 -3.586339246735 0.000000000000 0.000000000000 0.1005682367D+00 0.1000000000D+01 Atom C4 Shell 46 D 1 bf 122 - 126 -3.586339246735 0.000000000000 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C4 Shell 47 D 1 bf 127 - 131 -3.586339246735 0.000000000000 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C4 Shell 48 F 1 bf 132 - 138 -3.586339246735 0.000000000000 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom C5 Shell 49 S 6 bf 139 - 139 0.000000000000 3.586339246735 0.000000000000 0.1357534968D+05 0.6064550360D-03 0.2035233368D+04 0.4697908888D-02 0.4632256236D+03 0.2433247765D-01 0.1312001960D+03 0.9739996831D-01 0.4285301589D+02 0.3019558425D+00 0.1558418577D+02 0.6623360914D+00 Atom C5 Shell 50 S 2 bf 140 - 140 0.000000000000 3.586339246735 0.000000000000 0.6206713851D+01 0.6559530854D+00 0.2576489653D+01 0.3758563329D+00 Atom C5 Shell 51 S 1 bf 141 - 141 0.000000000000 3.586339246735 0.000000000000 0.5769633942D+00 0.1000000000D+01 Atom C5 Shell 52 S 1 bf 142 - 142 0.000000000000 3.586339246735 0.000000000000 0.2297283136D+00 0.1000000000D+01 Atom C5 Shell 53 S 1 bf 143 - 143 0.000000000000 3.586339246735 0.000000000000 0.9516444003D-01 0.1000000000D+01 Atom C5 Shell 54 P 4 bf 144 - 146 0.000000000000 3.586339246735 0.000000000000 0.3469723224D+02 0.1132722000D-01 0.7958262283D+01 0.7616965920D-01 0.2378082688D+01 0.3019225220D+00 0.8143320818D+00 0.7278502735D+00 Atom C5 Shell 55 P 1 bf 147 - 149 0.000000000000 3.586339246735 0.000000000000 0.2888754725D+00 0.1000000000D+01 Atom C5 Shell 56 P 1 bf 150 - 152 0.000000000000 3.586339246735 0.000000000000 0.1005682367D+00 0.1000000000D+01 Atom C5 Shell 57 D 1 bf 153 - 157 0.000000000000 3.586339246735 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C5 Shell 58 D 1 bf 158 - 162 0.000000000000 3.586339246735 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C5 Shell 59 F 1 bf 163 - 169 0.000000000000 3.586339246735 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom C6 Shell 60 S 6 bf 170 - 170 0.000000000000 0.000000000000 3.586339246735 0.1357534968D+05 0.6064550360D-03 0.2035233368D+04 0.4697908888D-02 0.4632256236D+03 0.2433247765D-01 0.1312001960D+03 0.9739996831D-01 0.4285301589D+02 0.3019558425D+00 0.1558418577D+02 0.6623360914D+00 Atom C6 Shell 61 S 2 bf 171 - 171 0.000000000000 0.000000000000 3.586339246735 0.6206713851D+01 0.6559530854D+00 0.2576489653D+01 0.3758563329D+00 Atom C6 Shell 62 S 1 bf 172 - 172 0.000000000000 0.000000000000 3.586339246735 0.5769633942D+00 0.1000000000D+01 Atom C6 Shell 63 S 1 bf 173 - 173 0.000000000000 0.000000000000 3.586339246735 0.2297283136D+00 0.1000000000D+01 Atom C6 Shell 64 S 1 bf 174 - 174 0.000000000000 0.000000000000 3.586339246735 0.9516444003D-01 0.1000000000D+01 Atom C6 Shell 65 P 4 bf 175 - 177 0.000000000000 0.000000000000 3.586339246735 0.3469723224D+02 0.1132722000D-01 0.7958262283D+01 0.7616965920D-01 0.2378082688D+01 0.3019225220D+00 0.8143320818D+00 0.7278502735D+00 Atom C6 Shell 66 P 1 bf 178 - 180 0.000000000000 0.000000000000 3.586339246735 0.2888754725D+00 0.1000000000D+01 Atom C6 Shell 67 P 1 bf 181 - 183 0.000000000000 0.000000000000 3.586339246735 0.1005682367D+00 0.1000000000D+01 Atom C6 Shell 68 D 1 bf 184 - 188 0.000000000000 0.000000000000 3.586339246735 0.1097000000D+01 0.1000000000D+01 Atom C6 Shell 69 D 1 bf 189 - 193 0.000000000000 0.000000000000 3.586339246735 0.3180000000D+00 0.1000000000D+01 Atom C6 Shell 70 F 1 bf 194 - 200 0.000000000000 0.000000000000 3.586339246735 0.7610000000D+00 0.1000000000D+01 Atom C7 Shell 71 S 6 bf 201 - 201 0.000000000000 0.000000000000 -3.586339246735 0.1357534968D+05 0.6064550360D-03 0.2035233368D+04 0.4697908888D-02 0.4632256236D+03 0.2433247765D-01 0.1312001960D+03 0.9739996831D-01 0.4285301589D+02 0.3019558425D+00 0.1558418577D+02 0.6623360914D+00 Atom C7 Shell 72 S 2 bf 202 - 202 0.000000000000 0.000000000000 -3.586339246735 0.6206713851D+01 0.6559530854D+00 0.2576489653D+01 0.3758563329D+00 Atom C7 Shell 73 S 1 bf 203 - 203 0.000000000000 0.000000000000 -3.586339246735 0.5769633942D+00 0.1000000000D+01 Atom C7 Shell 74 S 1 bf 204 - 204 0.000000000000 0.000000000000 -3.586339246735 0.2297283136D+00 0.1000000000D+01 Atom C7 Shell 75 S 1 bf 205 - 205 0.000000000000 0.000000000000 -3.586339246735 0.9516444003D-01 0.1000000000D+01 Atom C7 Shell 76 P 4 bf 206 - 208 0.000000000000 0.000000000000 -3.586339246735 0.3469723224D+02 0.1132722000D-01 0.7958262283D+01 0.7616965920D-01 0.2378082688D+01 0.3019225220D+00 0.8143320818D+00 0.7278502735D+00 Atom C7 Shell 77 P 1 bf 209 - 211 0.000000000000 0.000000000000 -3.586339246735 0.2888754725D+00 0.1000000000D+01 Atom C7 Shell 78 P 1 bf 212 - 214 0.000000000000 0.000000000000 -3.586339246735 0.1005682367D+00 0.1000000000D+01 Atom C7 Shell 79 D 1 bf 215 - 219 0.000000000000 0.000000000000 -3.586339246735 0.1097000000D+01 0.1000000000D+01 Atom C7 Shell 80 D 1 bf 220 - 224 0.000000000000 0.000000000000 -3.586339246735 0.3180000000D+00 0.1000000000D+01 Atom C7 Shell 81 F 1 bf 225 - 231 0.000000000000 0.000000000000 -3.586339246735 0.7610000000D+00 0.1000000000D+01 Atom O8 Shell 82 S 6 bf 232 - 232 5.734595022949 0.000000000000 0.000000000000 0.2703238263D+05 0.5722733521D-03 0.4052387139D+04 0.4435323349D-02 0.9223272271D+03 0.2302010771D-01 0.2612407099D+03 0.9282249067D-01 0.8535464135D+02 0.2937850001D+00 0.3103503524D+02 0.6740160450D+00 Atom O8 Shell 83 S 2 bf 233 - 233 5.734595022949 0.000000000000 0.000000000000 0.1226086073D+02 0.6383993703D+00 0.4998707601D+01 0.3953458713D+00 Atom O8 Shell 84 S 1 bf 234 - 234 5.734595022949 0.000000000000 0.000000000000 0.1170310816D+01 0.1000000000D+01 Atom O8 Shell 85 S 1 bf 235 - 235 5.734595022949 0.000000000000 0.000000000000 0.4647474099D+00 0.1000000000D+01 Atom O8 Shell 86 S 1 bf 236 - 236 5.734595022949 0.000000000000 0.000000000000 0.1850453636D+00 0.1000000000D+01 Atom O8 Shell 87 P 4 bf 237 - 239 5.734595022949 0.000000000000 0.000000000000 0.6327495480D+02 0.1201833222D-01 0.1462704938D+02 0.8300542179D-01 0.4450122346D+01 0.3199174393D+00 0.1527579965D+01 0.7071554292D+00 Atom O8 Shell 88 P 1 bf 240 - 242 5.734595022949 0.000000000000 0.000000000000 0.5293511794D+00 0.1000000000D+01 Atom O8 Shell 89 P 1 bf 243 - 245 5.734595022949 0.000000000000 0.000000000000 0.1747842127D+00 0.1000000000D+01 Atom O8 Shell 90 D 1 bf 246 - 250 5.734595022949 0.000000000000 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O8 Shell 91 D 1 bf 251 - 255 5.734595022949 0.000000000000 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O8 Shell 92 F 1 bf 256 - 262 5.734595022949 0.000000000000 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom O9 Shell 93 S 6 bf 263 - 263 0.000000000000 -5.734595022949 0.000000000000 0.2703238263D+05 0.5722733521D-03 0.4052387139D+04 0.4435323349D-02 0.9223272271D+03 0.2302010771D-01 0.2612407099D+03 0.9282249067D-01 0.8535464135D+02 0.2937850001D+00 0.3103503524D+02 0.6740160450D+00 Atom O9 Shell 94 S 2 bf 264 - 264 0.000000000000 -5.734595022949 0.000000000000 0.1226086073D+02 0.6383993703D+00 0.4998707601D+01 0.3953458713D+00 Atom O9 Shell 95 S 1 bf 265 - 265 0.000000000000 -5.734595022949 0.000000000000 0.1170310816D+01 0.1000000000D+01 Atom O9 Shell 96 S 1 bf 266 - 266 0.000000000000 -5.734595022949 0.000000000000 0.4647474099D+00 0.1000000000D+01 Atom O9 Shell 97 S 1 bf 267 - 267 0.000000000000 -5.734595022949 0.000000000000 0.1850453636D+00 0.1000000000D+01 Atom O9 Shell 98 P 4 bf 268 - 270 0.000000000000 -5.734595022949 0.000000000000 0.6327495480D+02 0.1201833222D-01 0.1462704938D+02 0.8300542179D-01 0.4450122346D+01 0.3199174393D+00 0.1527579965D+01 0.7071554292D+00 Atom O9 Shell 99 P 1 bf 271 - 273 0.000000000000 -5.734595022949 0.000000000000 0.5293511794D+00 0.1000000000D+01 Atom O9 Shell 100 P 1 bf 274 - 276 0.000000000000 -5.734595022949 0.000000000000 0.1747842127D+00 0.1000000000D+01 Atom O9 Shell 101 D 1 bf 277 - 281 0.000000000000 -5.734595022949 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O9 Shell 102 D 1 bf 282 - 286 0.000000000000 -5.734595022949 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O9 Shell 103 F 1 bf 287 - 293 0.000000000000 -5.734595022949 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom O10 Shell 104 S 6 bf 294 - 294 -5.734595022949 0.000000000000 0.000000000000 0.2703238263D+05 0.5722733521D-03 0.4052387139D+04 0.4435323349D-02 0.9223272271D+03 0.2302010771D-01 0.2612407099D+03 0.9282249067D-01 0.8535464135D+02 0.2937850001D+00 0.3103503524D+02 0.6740160450D+00 Atom O10 Shell 105 S 2 bf 295 - 295 -5.734595022949 0.000000000000 0.000000000000 0.1226086073D+02 0.6383993703D+00 0.4998707601D+01 0.3953458713D+00 Atom O10 Shell 106 S 1 bf 296 - 296 -5.734595022949 0.000000000000 0.000000000000 0.1170310816D+01 0.1000000000D+01 Atom O10 Shell 107 S 1 bf 297 - 297 -5.734595022949 0.000000000000 0.000000000000 0.4647474099D+00 0.1000000000D+01 Atom O10 Shell 108 S 1 bf 298 - 298 -5.734595022949 0.000000000000 0.000000000000 0.1850453636D+00 0.1000000000D+01 Atom O10 Shell 109 P 4 bf 299 - 301 -5.734595022949 0.000000000000 0.000000000000 0.6327495480D+02 0.1201833222D-01 0.1462704938D+02 0.8300542179D-01 0.4450122346D+01 0.3199174393D+00 0.1527579965D+01 0.7071554292D+00 Atom O10 Shell 110 P 1 bf 302 - 304 -5.734595022949 0.000000000000 0.000000000000 0.5293511794D+00 0.1000000000D+01 Atom O10 Shell 111 P 1 bf 305 - 307 -5.734595022949 0.000000000000 0.000000000000 0.1747842127D+00 0.1000000000D+01 Atom O10 Shell 112 D 1 bf 308 - 312 -5.734595022949 0.000000000000 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O10 Shell 113 D 1 bf 313 - 317 -5.734595022949 0.000000000000 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O10 Shell 114 F 1 bf 318 - 324 -5.734595022949 0.000000000000 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom O11 Shell 115 S 6 bf 325 - 325 0.000000000000 5.734595022949 0.000000000000 0.2703238263D+05 0.5722733521D-03 0.4052387139D+04 0.4435323349D-02 0.9223272271D+03 0.2302010771D-01 0.2612407099D+03 0.9282249067D-01 0.8535464135D+02 0.2937850001D+00 0.3103503524D+02 0.6740160450D+00 Atom O11 Shell 116 S 2 bf 326 - 326 0.000000000000 5.734595022949 0.000000000000 0.1226086073D+02 0.6383993703D+00 0.4998707601D+01 0.3953458713D+00 Atom O11 Shell 117 S 1 bf 327 - 327 0.000000000000 5.734595022949 0.000000000000 0.1170310816D+01 0.1000000000D+01 Atom O11 Shell 118 S 1 bf 328 - 328 0.000000000000 5.734595022949 0.000000000000 0.4647474099D+00 0.1000000000D+01 Atom O11 Shell 119 S 1 bf 329 - 329 0.000000000000 5.734595022949 0.000000000000 0.1850453636D+00 0.1000000000D+01 Atom O11 Shell 120 P 4 bf 330 - 332 0.000000000000 5.734595022949 0.000000000000 0.6327495480D+02 0.1201833222D-01 0.1462704938D+02 0.8300542179D-01 0.4450122346D+01 0.3199174393D+00 0.1527579965D+01 0.7071554292D+00 Atom O11 Shell 121 P 1 bf 333 - 335 0.000000000000 5.734595022949 0.000000000000 0.5293511794D+00 0.1000000000D+01 Atom O11 Shell 122 P 1 bf 336 - 338 0.000000000000 5.734595022949 0.000000000000 0.1747842127D+00 0.1000000000D+01 Atom O11 Shell 123 D 1 bf 339 - 343 0.000000000000 5.734595022949 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O11 Shell 124 D 1 bf 344 - 348 0.000000000000 5.734595022949 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O11 Shell 125 F 1 bf 349 - 355 0.000000000000 5.734595022949 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom O12 Shell 126 S 6 bf 356 - 356 0.000000000000 0.000000000000 5.734595022949 0.2703238263D+05 0.5722733521D-03 0.4052387139D+04 0.4435323349D-02 0.9223272271D+03 0.2302010771D-01 0.2612407099D+03 0.9282249067D-01 0.8535464135D+02 0.2937850001D+00 0.3103503524D+02 0.6740160450D+00 Atom O12 Shell 127 S 2 bf 357 - 357 0.000000000000 0.000000000000 5.734595022949 0.1226086073D+02 0.6383993703D+00 0.4998707601D+01 0.3953458713D+00 Atom O12 Shell 128 S 1 bf 358 - 358 0.000000000000 0.000000000000 5.734595022949 0.1170310816D+01 0.1000000000D+01 Atom O12 Shell 129 S 1 bf 359 - 359 0.000000000000 0.000000000000 5.734595022949 0.4647474099D+00 0.1000000000D+01 Atom O12 Shell 130 S 1 bf 360 - 360 0.000000000000 0.000000000000 5.734595022949 0.1850453636D+00 0.1000000000D+01 Atom O12 Shell 131 P 4 bf 361 - 363 0.000000000000 0.000000000000 5.734595022949 0.6327495480D+02 0.1201833222D-01 0.1462704938D+02 0.8300542179D-01 0.4450122346D+01 0.3199174393D+00 0.1527579965D+01 0.7071554292D+00 Atom O12 Shell 132 P 1 bf 364 - 366 0.000000000000 0.000000000000 5.734595022949 0.5293511794D+00 0.1000000000D+01 Atom O12 Shell 133 P 1 bf 367 - 369 0.000000000000 0.000000000000 5.734595022949 0.1747842127D+00 0.1000000000D+01 Atom O12 Shell 134 D 1 bf 370 - 374 0.000000000000 0.000000000000 5.734595022949 0.2314000000D+01 0.1000000000D+01 Atom O12 Shell 135 D 1 bf 375 - 379 0.000000000000 0.000000000000 5.734595022949 0.6450000000D+00 0.1000000000D+01 Atom O12 Shell 136 F 1 bf 380 - 386 0.000000000000 0.000000000000 5.734595022949 0.1428000000D+01 0.1000000000D+01 Atom O13 Shell 137 S 6 bf 387 - 387 0.000000000000 0.000000000000 -5.734595022949 0.2703238263D+05 0.5722733521D-03 0.4052387139D+04 0.4435323349D-02 0.9223272271D+03 0.2302010771D-01 0.2612407099D+03 0.9282249067D-01 0.8535464135D+02 0.2937850001D+00 0.3103503524D+02 0.6740160450D+00 Atom O13 Shell 138 S 2 bf 388 - 388 0.000000000000 0.000000000000 -5.734595022949 0.1226086073D+02 0.6383993703D+00 0.4998707601D+01 0.3953458713D+00 Atom O13 Shell 139 S 1 bf 389 - 389 0.000000000000 0.000000000000 -5.734595022949 0.1170310816D+01 0.1000000000D+01 Atom O13 Shell 140 S 1 bf 390 - 390 0.000000000000 0.000000000000 -5.734595022949 0.4647474099D+00 0.1000000000D+01 Atom O13 Shell 141 S 1 bf 391 - 391 0.000000000000 0.000000000000 -5.734595022949 0.1850453636D+00 0.1000000000D+01 Atom O13 Shell 142 P 4 bf 392 - 394 0.000000000000 0.000000000000 -5.734595022949 0.6327495480D+02 0.1201833222D-01 0.1462704938D+02 0.8300542179D-01 0.4450122346D+01 0.3199174393D+00 0.1527579965D+01 0.7071554292D+00 Atom O13 Shell 143 P 1 bf 395 - 397 0.000000000000 0.000000000000 -5.734595022949 0.5293511794D+00 0.1000000000D+01 Atom O13 Shell 144 P 1 bf 398 - 400 0.000000000000 0.000000000000 -5.734595022949 0.1747842127D+00 0.1000000000D+01 Atom O13 Shell 145 D 1 bf 401 - 405 0.000000000000 0.000000000000 -5.734595022949 0.2314000000D+01 0.1000000000D+01 Atom O13 Shell 146 D 1 bf 406 - 410 0.000000000000 0.000000000000 -5.734595022949 0.6450000000D+00 0.1000000000D+01 Atom O13 Shell 147 F 1 bf 411 - 417 0.000000000000 0.000000000000 -5.734595022949 0.1428000000D+01 0.1000000000D+01 417 basis functions, 714 primitive gaussians, 484 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 988.7542996728 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 13 NActive= 13 NUniq= 13 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 off. Leave Link 301 at Wed Oct 14 12:02:14 2020, MaxMem= 7068979123 cpu: 0.6 elap: 0.1 (Enter /opt/cms/q-ch/gaussian/A03/g16/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10878 NPrTT= 38549 LenC2= 10159 LenP2D= 25745. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 417 RedAO= T EigKep= 1.92D-04 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 477 477 477 477 477 MxSgAt= 13 MxSgA2= 13. Leave Link 302 at Wed Oct 14 12:02:15 2020, MaxMem= 7068979123 cpu: 3.4 elap: 0.5 (Enter /opt/cms/q-ch/gaussian/A03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 14 12:02:16 2020, MaxMem= 7068979123 cpu: 0.8 elap: 0.2 (Enter /opt/cms/q-ch/gaussian/A03/g16/l401.exe) ExpMin= 3.41D-02 ExpMax= 2.54D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Harris En= -1724.01265442279 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 14 12:02:19 2020, MaxMem= 7068979123 cpu: 14.2 elap: 1.9 (Enter /opt/cms/q-ch/gaussian/A03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 7068979123 LenX= 7068503692 LenY= 7068268952 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1722.53649863758 DIIS: error= 8.82D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1722.53649863758 IErMin= 1 ErrMin= 8.82D-02 ErrMax= 8.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D+00 BMatP= 2.11D+00 IDIUse=3 WtCom= 1.18D-01 WtEn= 8.82D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.405 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 835 IAlg= 4 N= 417 NDim= 417 NE2= 16950284 trying DSYEV. GapD= 0.405 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.43D-03 MaxDP=9.97D-01 OVMax= 8.29D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.22D-03 CP: 9.93D-01 E= -1718.98286369581 Delta-E= 3.553634941768 Rises=F Damp=T DIIS: error= 1.54D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1722.53649863758 IErMin= 1 ErrMin= 8.82D-02 ErrMax= 1.54D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D+00 BMatP= 2.11D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.739D+00 0.261D+00 Coeff: 0.739D+00 0.261D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.04D-03 MaxDP=3.03D-01 DE= 3.55D+00 OVMax= 6.80D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-03 CP: 9.86D-01 8.04D-01 E= -1719.36248526451 Delta-E= -0.379621568693 Rises=F Damp=F DIIS: error= 2.32D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1722.53649863758 IErMin= 1 ErrMin= 8.82D-02 ErrMax= 2.32D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D+00 BMatP= 2.11D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.676D+00 0.000D+00 0.324D+00 Coeff: 0.676D+00 0.000D+00 0.324D+00 Gap= 0.380 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=2.04D-01 DE=-3.80D-01 OVMax= 3.25D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.77D-04 CP: 9.91D-01 3.51D-01 5.93D-01 E= -1723.63390044884 Delta-E= -4.271415184334 Rises=F Damp=F DIIS: error= 4.65D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1723.63390044884 IErMin= 4 ErrMin= 4.65D-02 ErrMax= 4.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-01 BMatP= 2.11D+00 IDIUse=3 WtCom= 5.35D-01 WtEn= 4.65D-01 Coeff-Com: 0.302D+00-0.607D-01 0.395D-01 0.719D+00 Coeff-En: 0.245D+00 0.000D+00 0.000D+00 0.755D+00 Coeff: 0.276D+00-0.325D-01 0.212D-01 0.736D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=8.52D-04 MaxDP=6.76D-02 DE=-4.27D+00 OVMax= 1.07D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 6.26D-04 CP: 9.96D-01 2.02D-01 5.20D-01 6.36D-01 E= -1723.78205756477 Delta-E= -0.148157115927 Rises=F Damp=F DIIS: error= 2.65D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1723.78205756477 IErMin= 5 ErrMin= 2.65D-02 ErrMax= 2.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 4.26D-01 IDIUse=3 WtCom= 7.35D-01 WtEn= 2.65D-01 EnCoef did 7 forward-backward iterations Coeff-Com: 0.920D-01 0.263D-01-0.675D-01 0.498D+00 0.451D+00 Coeff-En: 0.129D-01 0.000D+00 0.000D+00 0.329D+00 0.658D+00 Coeff: 0.711D-01 0.193D-01-0.496D-01 0.453D+00 0.506D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.81D-04 MaxDP=2.18D-02 DE=-1.48D-01 OVMax= 5.54D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 9.94D-01 1.99D-01 4.18D-01 8.92D-01 4.03D-01 E= -1723.85318045542 Delta-E= -0.071122890650 Rises=F Damp=F DIIS: error= 1.71D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1723.85318045542 IErMin= 6 ErrMin= 1.71D-02 ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-02 BMatP= 1.38D-01 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 EnCoef did 3 forward-backward iterations Coeff-Com: 0.125D-02 0.680D-02-0.144D-01 0.223D+00 0.313D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.139D+00 0.182D+00 0.679D+00 Coeff: 0.104D-02 0.563D-02-0.119D-01 0.209D+00 0.290D+00 0.506D+00 Gap= 0.226 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 835 IAlg= 4 N= 417 NDim= 417 NE2= 16950284 trying DSYEV. RMSDP=2.57D-04 MaxDP=2.93D-02 DE=-7.11D-02 OVMax= 5.52D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 8.49D-05 CP: 9.95D-01 2.44D-01 5.10D-01 8.29D-01 4.70D-01 CP: 6.28D-01 E= -1723.87550792262 Delta-E= -0.022327467201 Rises=F Damp=F DIIS: error= 8.13D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1723.87550792262 IErMin= 7 ErrMin= 8.13D-03 ErrMax= 8.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-03 BMatP= 4.76D-02 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.13D-02 Coeff-Com: -0.400D-02 0.915D-03-0.591D-02 0.573D-01 0.131D+00 0.342D+00 Coeff-Com: 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.255D+00 Coeff-En: 0.745D+00 Coeff: -0.368D-02 0.840D-03-0.543D-02 0.527D-01 0.120D+00 0.335D+00 Coeff: 0.500D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=8.20D-05 MaxDP=8.75D-03 DE=-2.23D-02 OVMax= 1.71D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 9.95D-01 2.28D-01 4.86D-01 8.45D-01 4.97D-01 CP: 6.30D-01 6.03D-01 E= -1723.88095005118 Delta-E= -0.005442128565 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1723.88095005118 IErMin= 8 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 9.90D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: -0.755D-03 0.285D-03-0.449D-03-0.147D-02-0.138D-02 0.376D-01 Coeff-Com: 0.675D-01 0.899D+00 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: -0.753D-03 0.284D-03-0.447D-03-0.146D-02-0.138D-02 0.375D-01 Coeff: 0.673D-01 0.899D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=3.75D-04 DE=-5.44D-03 OVMax= 1.06D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 9.95D-01 2.28D-01 4.85D-01 8.49D-01 4.94D-01 CP: 6.52D-01 6.33D-01 1.08D+00 E= -1723.88096671344 Delta-E= -0.000016662257 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1723.88096671344 IErMin= 9 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03 0.521D-04-0.130D-03-0.506D-03-0.295D-02-0.107D-01 Coeff-Com: -0.963D-02 0.163D-01 0.101D+01 Coeff: 0.342D-03 0.521D-04-0.130D-03-0.506D-03-0.295D-02-0.107D-01 Coeff: -0.963D-02 0.163D-01 0.101D+01 Gap= 0.222 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 626 IAlg= 4 N= 417 NDim= 417 NE2= 16950284 trying DSYEV. RMSDP=1.78D-06 MaxDP=1.58D-04 DE=-1.67D-05 OVMax= 3.70D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.18D-07 CP: 9.95D-01 2.28D-01 4.85D-01 8.50D-01 4.93D-01 CP: 6.50D-01 6.46D-01 1.15D+00 1.08D+00 E= -1723.88096688579 Delta-E= -0.000000172354 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1723.88096688579 IErMin= 9 ErrMin= 3.46D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-04-0.569D-05 0.902D-05-0.456D-04 0.455D-03-0.779D-03 Coeff-Com: -0.690D-02-0.420D-01-0.307D-02 0.105D+01 Coeff: 0.271D-04-0.569D-05 0.902D-05-0.456D-04 0.455D-03-0.779D-03 Coeff: -0.690D-02-0.420D-01-0.307D-02 0.105D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=4.97D-05 DE=-1.72D-07 OVMax= 1.13D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.00D-08 CP: 9.95D-01 2.28D-01 4.85D-01 8.50D-01 4.94D-01 CP: 6.51D-01 6.45D-01 1.16D+00 1.13D+00 1.21D+00 E= -1723.88096710853 Delta-E= -0.000000222736 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1723.88096710853 IErMin=11 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-05 0.232D-06-0.138D-06 0.806D-05 0.635D-04 0.169D-03 Coeff-Com: -0.384D-03-0.334D-03-0.146D-01 0.325D-01 0.983D+00 Coeff: -0.150D-05 0.232D-06-0.138D-06 0.806D-05 0.635D-04 0.169D-03 Coeff: -0.384D-03-0.334D-03-0.146D-01 0.325D-01 0.983D+00 Gap= 0.222 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 835 IAlg= 4 N= 417 NDim= 417 NE2= 16950284 trying DSYEV. RMSDP=4.19D-08 MaxDP=3.56D-06 DE=-2.23D-07 OVMax= 6.69D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.94D-09 CP: 9.95D-01 2.28D-01 4.85D-01 8.50D-01 4.94D-01 CP: 6.51D-01 6.45D-01 1.16D+00 1.14D+00 1.23D+00 CP: 1.06D+00 E= -1723.88096710958 Delta-E= -0.000000001053 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1723.88096710958 IErMin=12 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-12 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-06 0.133D-07-0.842D-07 0.170D-05 0.229D-05 0.442D-05 Coeff-Com: 0.231D-04 0.328D-03-0.548D-03-0.473D-02 0.397D-01 0.965D+00 Coeff: -0.153D-06 0.133D-07-0.842D-07 0.170D-05 0.229D-05 0.442D-05 Coeff: 0.231D-04 0.328D-03-0.548D-03-0.473D-02 0.397D-01 0.965D+00 Gap= 0.222 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 835 IAlg= 4 N= 417 NDim= 417 NE2= 16950284 trying DSYEV. RMSDP=2.44D-09 MaxDP=1.73D-07 DE=-1.05D-09 OVMax= 3.04D-07 SCF Done: E(RPBE1PBE) = -1723.88096711 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0023 KE= 1.719932849951D+03 PE=-6.052133886036D+03 EE= 1.619565769302D+03 Leave Link 502 at Wed Oct 14 12:04:21 2020, MaxMem= 7068979123 cpu: 979.5 elap: 122.5 (Enter /opt/cms/q-ch/gaussian/A03/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -216.03420 -24.86412 -21.11963 -21.11963 -21.11963 Alpha occ. eigenvalues -- -19.30381 -19.30381 -19.30381 -19.30380 -19.30380 Alpha occ. eigenvalues -- -19.30380 -10.36002 -10.36002 -10.36002 -10.36000 Alpha occ. eigenvalues -- -10.36000 -10.36000 -2.94785 -1.88083 -1.88083 Alpha occ. eigenvalues -- -1.88083 -1.19061 -1.18948 -1.18948 -1.18948 Alpha occ. eigenvalues -- -1.18905 -1.18905 -0.64742 -0.60092 -0.60092 Alpha occ. eigenvalues -- -0.60092 -0.59723 -0.59723 -0.53411 -0.51157 Alpha occ. eigenvalues -- -0.51157 -0.51157 -0.50740 -0.50740 -0.50740 Alpha occ. eigenvalues -- -0.49140 -0.49140 -0.49140 -0.48421 -0.48421 Alpha occ. eigenvalues -- -0.48421 -0.47233 -0.47233 -0.43734 -0.43734 Alpha occ. eigenvalues -- -0.43734 -0.27122 -0.27122 -0.27122 Alpha virt. eigenvalues -- -0.04943 -0.04943 -0.04943 -0.02949 -0.02949 Alpha virt. eigenvalues -- -0.02949 -0.00491 -0.00491 -0.00491 0.01141 Alpha virt. eigenvalues -- 0.02566 0.02566 0.02933 0.02933 0.02933 Alpha virt. eigenvalues -- 0.09481 0.09481 0.09481 0.09845 0.09845 Alpha virt. eigenvalues -- 0.09845 0.11839 0.11839 0.21341 0.25798 Alpha virt. eigenvalues -- 0.25798 0.25798 0.27469 0.27469 0.27469 Alpha virt. eigenvalues -- 0.28338 0.28338 0.31949 0.37380 0.37380 Alpha virt. eigenvalues -- 0.37380 0.37703 0.37703 0.37703 0.38904 Alpha virt. eigenvalues -- 0.38904 0.40316 0.40316 0.40316 0.42088 Alpha virt. eigenvalues -- 0.45844 0.47366 0.47366 0.48113 0.48113 Alpha virt. eigenvalues -- 0.48113 0.52117 0.52117 0.52117 0.52935 Alpha virt. eigenvalues -- 0.52935 0.52935 0.53724 0.54866 0.54866 Alpha virt. eigenvalues -- 0.54866 0.60488 0.60488 0.60488 0.62215 Alpha virt. eigenvalues -- 0.62215 0.62215 0.66267 0.66267 0.71794 Alpha virt. eigenvalues -- 0.71794 0.71794 0.72879 0.72879 0.73254 Alpha virt. eigenvalues -- 0.73254 0.73254 0.77848 0.77848 0.77848 Alpha virt. eigenvalues -- 0.81474 0.81474 0.81474 0.83791 0.85543 Alpha virt. eigenvalues -- 0.86071 0.86071 0.86071 0.91117 0.91117 Alpha virt. eigenvalues -- 0.99339 1.01337 1.01337 1.04561 1.04561 Alpha virt. eigenvalues -- 1.04561 1.16969 1.17370 1.17370 1.17370 Alpha virt. eigenvalues -- 1.17802 1.17802 1.18143 1.18143 1.18143 Alpha virt. eigenvalues -- 1.25406 1.25406 1.25406 1.27788 1.27788 Alpha virt. eigenvalues -- 1.27788 1.33577 1.33577 1.37940 1.37940 Alpha virt. eigenvalues -- 1.37940 1.39074 1.41604 1.41604 1.41604 Alpha virt. eigenvalues -- 1.44066 1.50503 1.50503 1.50503 1.52397 Alpha virt. eigenvalues -- 1.52397 1.52397 1.55578 1.55578 1.57557 Alpha virt. eigenvalues -- 1.57557 1.57557 1.59937 1.59937 1.59937 Alpha virt. eigenvalues -- 1.63906 1.65506 1.65506 1.71737 1.71737 Alpha virt. eigenvalues -- 1.83525 1.83525 1.83525 1.91257 1.91257 Alpha virt. eigenvalues -- 1.91257 1.96445 1.96445 1.96445 2.00351 Alpha virt. eigenvalues -- 2.00351 2.00351 2.11717 2.11717 2.11717 Alpha virt. eigenvalues -- 2.12507 2.12507 2.12507 2.21540 2.21540 Alpha virt. eigenvalues -- 2.22336 2.23690 2.23690 2.23690 2.29315 Alpha virt. eigenvalues -- 2.29315 2.29315 2.38681 2.38681 2.45241 Alpha virt. eigenvalues -- 2.45241 2.45241 2.57220 2.60324 2.60324 Alpha virt. eigenvalues -- 2.60324 2.63476 2.63476 2.63476 2.64520 Alpha virt. eigenvalues -- 2.64520 2.64520 2.66512 2.66512 2.66512 Alpha virt. eigenvalues -- 2.74732 2.74732 2.74732 2.77214 2.78467 Alpha virt. eigenvalues -- 2.78467 2.78467 2.82469 2.82469 2.82999 Alpha virt. eigenvalues -- 2.82999 2.82999 2.84335 2.84335 2.84335 Alpha virt. eigenvalues -- 2.86654 2.88416 2.93193 2.93193 2.93193 Alpha virt. eigenvalues -- 2.99524 2.99524 2.99524 3.00313 3.00313 Alpha virt. eigenvalues -- 3.01092 3.01092 3.01092 3.01923 3.01923 Alpha virt. eigenvalues -- 3.01923 3.02727 3.02727 3.03092 3.07690 Alpha virt. eigenvalues -- 3.07690 3.07690 3.09348 3.09348 3.09348 Alpha virt. eigenvalues -- 3.12603 3.13942 3.13942 3.15244 3.15506 Alpha virt. eigenvalues -- 3.15506 3.15506 3.19883 3.19883 3.19883 Alpha virt. eigenvalues -- 3.21205 3.22368 3.22368 3.29608 3.29608 Alpha virt. eigenvalues -- 3.29608 3.30875 3.32351 3.32351 3.32351 Alpha virt. eigenvalues -- 3.35611 3.35611 3.35611 3.51807 3.51807 Alpha virt. eigenvalues -- 3.59800 3.59800 3.59800 3.60306 3.60306 Alpha virt. eigenvalues -- 3.60306 3.79712 3.79712 3.83103 3.83103 Alpha virt. eigenvalues -- 3.83103 3.87383 3.87383 3.87383 3.92162 Alpha virt. eigenvalues -- 3.92162 3.92162 4.02923 4.11811 4.11811 Alpha virt. eigenvalues -- 4.15329 4.15329 4.15329 4.58950 4.81936 Alpha virt. eigenvalues -- 4.81936 4.81936 4.88106 4.88106 5.09189 Alpha virt. eigenvalues -- 5.09189 5.09189 5.09238 5.09238 5.09238 Alpha virt. eigenvalues -- 5.09303 5.09303 5.09303 5.09380 5.09380 Alpha virt. eigenvalues -- 5.09380 5.47807 5.47915 5.47915 5.49388 Alpha virt. eigenvalues -- 5.49388 5.49388 5.50168 5.50490 5.50490 Alpha virt. eigenvalues -- 5.50490 5.61733 5.61733 6.23658 6.23658 Alpha virt. eigenvalues -- 6.23658 6.23751 6.23751 6.23751 6.24245 Alpha virt. eigenvalues -- 6.26205 6.26205 6.26297 6.26297 6.26297 Alpha virt. eigenvalues -- 6.26396 6.26396 6.26396 6.28242 6.30210 Alpha virt. eigenvalues -- 6.30210 6.32592 6.32592 6.32592 6.35283 Alpha virt. eigenvalues -- 6.35283 6.35283 6.63329 6.63329 6.63329 Alpha virt. eigenvalues -- 6.64793 6.66773 6.66773 6.72593 6.72593 Alpha virt. eigenvalues -- 6.72593 6.72832 6.72832 6.72832 6.74021 Alpha virt. eigenvalues -- 6.74021 6.74021 6.79071 6.79071 6.79071 Alpha virt. eigenvalues -- 7.06600 7.10117 7.10117 7.10117 7.12811 Alpha virt. eigenvalues -- 7.12811 22.95882 22.95882 22.95882 23.52874 Alpha virt. eigenvalues -- 23.66605 23.66605 43.85258 43.85258 43.85258 Alpha virt. eigenvalues -- 43.94670 44.08587 44.08587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 22.481218 0.314410 0.314410 0.314410 0.314410 0.314410 2 C 0.314410 5.009627 -0.008739 -0.013958 -0.008739 -0.008739 3 C 0.314410 -0.008739 5.009627 -0.008739 -0.013958 -0.008739 4 C 0.314410 -0.013958 -0.008739 5.009627 -0.008739 -0.008739 5 C 0.314410 -0.008739 -0.013958 -0.008739 5.009627 -0.008739 6 C 0.314410 -0.008739 -0.008739 -0.008739 -0.008739 5.009627 7 C 0.314410 -0.008739 -0.008739 -0.008739 -0.008739 -0.013958 8 O -0.018772 0.631556 -0.004084 0.000168 -0.004084 -0.004084 9 O -0.018772 -0.004084 0.631556 -0.004084 0.000168 -0.004084 10 O -0.018772 0.000168 -0.004084 0.631556 -0.004084 -0.004084 11 O -0.018772 -0.004084 0.000168 -0.004084 0.631556 -0.004084 12 O -0.018772 -0.004084 -0.004084 -0.004084 -0.004084 0.631556 13 O -0.018772 -0.004084 -0.004084 -0.004084 -0.004084 0.000168 7 8 9 10 11 12 1 Cr 0.314410 -0.018772 -0.018772 -0.018772 -0.018772 -0.018772 2 C -0.008739 0.631556 -0.004084 0.000168 -0.004084 -0.004084 3 C -0.008739 -0.004084 0.631556 -0.004084 0.000168 -0.004084 4 C -0.008739 0.000168 -0.004084 0.631556 -0.004084 -0.004084 5 C -0.008739 -0.004084 0.000168 -0.004084 0.631556 -0.004084 6 C -0.013958 -0.004084 -0.004084 -0.004084 -0.004084 0.631556 7 C 5.009627 -0.004084 -0.004084 -0.004084 -0.004084 0.000168 8 O -0.004084 7.469205 0.000290 -0.000001 0.000290 0.000290 9 O -0.004084 0.000290 7.469205 0.000290 -0.000001 0.000290 10 O -0.004084 -0.000001 0.000290 7.469205 0.000290 0.000290 11 O -0.004084 0.000290 -0.000001 0.000290 7.469205 0.000290 12 O 0.000168 0.000290 0.000290 0.000290 0.000290 7.469205 13 O 0.631556 0.000290 0.000290 0.000290 0.000290 -0.000001 13 1 Cr -0.018772 2 C -0.004084 3 C -0.004084 4 C -0.004084 5 C -0.004084 6 C 0.000168 7 C 0.631556 8 O 0.000290 9 O 0.000290 10 O 0.000290 11 O 0.000290 12 O -0.000001 13 O 7.469205 Mulliken charges: 1 1 Cr -0.255046 2 C 0.109490 3 C 0.109490 4 C 0.109490 5 C 0.109490 6 C 0.109490 7 C 0.109490 8 O -0.066982 9 O -0.066982 10 O -0.066982 11 O -0.066982 12 O -0.066982 13 O -0.066982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr -0.255046 2 C 0.109490 3 C 0.109490 4 C 0.109490 5 C 0.109490 6 C 0.109490 7 C 0.109490 8 O -0.066982 9 O -0.066982 10 O -0.066982 11 O -0.066982 12 O -0.066982 13 O -0.066982 Electronic spatial extent (au): = 2226.9100 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.1125 YY= -83.1125 ZZ= -83.1125 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= 0.0000 ZZ= 0.0000 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -981.1115 YYYY= -981.1115 ZZZZ= -981.1115 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -282.6579 XXZZ= -282.6579 YYZZ= -282.6579 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 9.887542996728D+02 E-N=-6.052133923543D+03 KE= 1.719932849951D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 14 12:04:22 2020, MaxMem= 7068979123 cpu: 2.3 elap: 0.4 (Enter /opt/cms/q-ch/gaussian/A03/g16/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Storage needed: 523497 in NPA, 697021 in NBO (7068978096 available) GSVD: LWork= 52865 too small for GESVD, short by 186987 words or 186987 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cr 1 S Cor( 1S) 2.00000 -211.62040 2 Cr 1 S Cor( 2S) 1.99999 -27.98952 3 Cr 1 S Cor( 3S) 1.98056 -4.01547 4 Cr 1 S Val( 4S) 0.50061 0.28884 5 Cr 1 S Ryd( 5S) 0.00130 0.74341 6 Cr 1 S Ryd( 6S) 0.00001 3.00485 7 Cr 1 px Cor( 2p) 2.00000 -21.03454 8 Cr 1 px Cor( 3p) 1.99420 -1.91827 9 Cr 1 px Val( 4p) 0.53109 0.21854 10 Cr 1 px Ryd( 5p) 0.00023 2.77496 11 Cr 1 py Cor( 2p) 2.00000 -21.03454 12 Cr 1 py Cor( 3p) 1.99420 -1.91827 13 Cr 1 py Val( 4p) 0.53109 0.21854 14 Cr 1 py Ryd( 5p) 0.00023 2.77496 15 Cr 1 pz Cor( 2p) 2.00000 -21.03454 16 Cr 1 pz Cor( 3p) 1.99420 -1.91827 17 Cr 1 pz Val( 4p) 0.53109 0.21854 18 Cr 1 pz Ryd( 5p) 0.00023 2.77496 19 Cr 1 dxy Val( 3d) 1.62474 -0.21764 20 Cr 1 dxy Ryd( 5d) 0.00484 0.67064 21 Cr 1 dxy Ryd( 4d) 0.00101 0.39870 22 Cr 1 dxy Ryd( 6d) 0.00002 2.26703 23 Cr 1 dxz Val( 3d) 1.62474 -0.21764 24 Cr 1 dxz Ryd( 5d) 0.00484 0.67064 25 Cr 1 dxz Ryd( 4d) 0.00101 0.39870 26 Cr 1 dxz Ryd( 6d) 0.00002 2.26703 27 Cr 1 dyz Val( 3d) 1.62474 -0.21764 28 Cr 1 dyz Ryd( 5d) 0.00484 0.67064 29 Cr 1 dyz Ryd( 4d) 0.00101 0.39870 30 Cr 1 dyz Ryd( 6d) 0.00002 2.26703 31 Cr 1 dx2y2 Val( 3d) 1.15887 -0.28141 32 Cr 1 dx2y2 Ryd( 5d) 0.01311 0.91483 33 Cr 1 dx2y2 Ryd( 4d) 0.00066 0.71293 34 Cr 1 dx2y2 Ryd( 6d) 0.00009 3.13023 35 Cr 1 dz2 Val( 3d) 1.15887 -0.28141 36 Cr 1 dz2 Ryd( 5d) 0.01311 0.91483 37 Cr 1 dz2 Ryd( 4d) 0.00066 0.71293 38 Cr 1 dz2 Ryd( 6d) 0.00009 3.13023 39 Cr 1 f(0) Ryd( 4f) 0.00015 3.48140 40 Cr 1 f(C1) Ryd( 4f) 0.00006 3.28793 41 Cr 1 f(S1) Ryd( 4f) 0.00006 3.28793 42 Cr 1 f(C2) Ryd( 4f) 0.00001 3.17184 43 Cr 1 f(S2) Ryd( 4f) 0.00000 3.00677 44 Cr 1 f(C3) Ryd( 4f) 0.00010 3.36531 45 Cr 1 f(S3) Ryd( 4f) 0.00010 3.36531 46 C 2 S Cor( 1S) 1.99876 -10.18881 47 C 2 S Val( 2S) 1.04219 -0.29604 48 C 2 S Ryd( 4S) 0.02845 1.46721 49 C 2 S Ryd( 3S) 0.00013 1.37742 50 C 2 S Ryd( 5S) 0.00001 21.48066 51 C 2 px Val( 2p) 0.75986 0.02876 52 C 2 px Ryd( 3p) 0.01785 1.35509 53 C 2 px Ryd( 4p) 0.00010 1.63197 54 C 2 py Val( 2p) 0.57756 -0.10955 55 C 2 py Ryd( 3p) 0.00170 0.84408 56 C 2 py Ryd( 4p) 0.00006 1.16941 57 C 2 pz Val( 2p) 0.57756 -0.10955 58 C 2 pz Ryd( 3p) 0.00170 0.84408 59 C 2 pz Ryd( 4p) 0.00006 1.16941 60 C 2 dxy Ryd( 4d) 0.00126 3.45771 61 C 2 dxy Ryd( 3d) 0.00005 2.31625 62 C 2 dxz Ryd( 4d) 0.00126 3.45771 63 C 2 dxz Ryd( 3d) 0.00005 2.31625 64 C 2 dyz Ryd( 4d) 0.00003 2.64506 65 C 2 dyz Ryd( 3d) 0.00001 1.34223 66 C 2 dx2y2 Ryd( 4d) 0.00036 3.43574 67 C 2 dx2y2 Ryd( 3d) 0.00044 2.32935 68 C 2 dz2 Ryd( 4d) 0.00014 2.92621 69 C 2 dz2 Ryd( 3d) 0.00018 1.98609 70 C 2 f(0) Ryd( 4f) 0.00002 2.98748 71 C 2 f(C1) Ryd( 4f) 0.00015 3.46122 72 C 2 f(S1) Ryd( 4f) 0.00001 2.70984 73 C 2 f(C2) Ryd( 4f) 0.00007 3.10769 74 C 2 f(S2) Ryd( 4f) 0.00000 3.01563 75 C 2 f(C3) Ryd( 4f) 0.00024 3.64861 76 C 2 f(S3) Ryd( 4f) 0.00008 3.38533 77 C 3 S Cor( 1S) 1.99876 -10.18881 78 C 3 S Val( 2S) 1.04219 -0.29604 79 C 3 S Ryd( 4S) 0.02845 1.46721 80 C 3 S Ryd( 3S) 0.00013 1.37742 81 C 3 S Ryd( 5S) 0.00001 21.48066 82 C 3 px Val( 2p) 0.57756 -0.10955 83 C 3 px Ryd( 3p) 0.00170 0.84408 84 C 3 px Ryd( 4p) 0.00006 1.16941 85 C 3 py Val( 2p) 0.75986 0.02876 86 C 3 py Ryd( 3p) 0.01785 1.35509 87 C 3 py Ryd( 4p) 0.00010 1.63197 88 C 3 pz Val( 2p) 0.57756 -0.10955 89 C 3 pz Ryd( 3p) 0.00170 0.84408 90 C 3 pz Ryd( 4p) 0.00006 1.16941 91 C 3 dxy Ryd( 4d) 0.00126 3.45771 92 C 3 dxy Ryd( 3d) 0.00005 2.31625 93 C 3 dxz Ryd( 4d) 0.00003 2.64506 94 C 3 dxz Ryd( 3d) 0.00001 1.34223 95 C 3 dyz Ryd( 4d) 0.00126 3.45771 96 C 3 dyz Ryd( 3d) 0.00005 2.31625 97 C 3 dx2y2 Ryd( 4d) 0.00036 3.43574 98 C 3 dx2y2 Ryd( 3d) 0.00044 2.32935 99 C 3 dz2 Ryd( 4d) 0.00014 2.92621 100 C 3 dz2 Ryd( 3d) 0.00018 1.98609 101 C 3 f(0) Ryd( 4f) 0.00002 2.98748 102 C 3 f(C1) Ryd( 4f) 0.00001 2.70984 103 C 3 f(S1) Ryd( 4f) 0.00015 3.46122 104 C 3 f(C2) Ryd( 4f) 0.00007 3.10769 105 C 3 f(S2) Ryd( 4f) 0.00000 3.01563 106 C 3 f(C3) Ryd( 4f) 0.00008 3.38533 107 C 3 f(S3) Ryd( 4f) 0.00024 3.64861 108 C 4 S Cor( 1S) 1.99876 -10.18881 109 C 4 S Val( 2S) 1.04219 -0.29604 110 C 4 S Ryd( 4S) 0.02845 1.46721 111 C 4 S Ryd( 3S) 0.00013 1.37742 112 C 4 S Ryd( 5S) 0.00001 21.48066 113 C 4 px Val( 2p) 0.75986 0.02876 114 C 4 px Ryd( 3p) 0.01785 1.35509 115 C 4 px Ryd( 4p) 0.00010 1.63197 116 C 4 py Val( 2p) 0.57756 -0.10955 117 C 4 py Ryd( 3p) 0.00170 0.84408 118 C 4 py Ryd( 4p) 0.00006 1.16941 119 C 4 pz Val( 2p) 0.57756 -0.10955 120 C 4 pz Ryd( 3p) 0.00170 0.84408 121 C 4 pz Ryd( 4p) 0.00006 1.16941 122 C 4 dxy Ryd( 4d) 0.00126 3.45771 123 C 4 dxy Ryd( 3d) 0.00005 2.31625 124 C 4 dxz Ryd( 4d) 0.00126 3.45771 125 C 4 dxz Ryd( 3d) 0.00005 2.31625 126 C 4 dyz Ryd( 4d) 0.00003 2.64506 127 C 4 dyz Ryd( 3d) 0.00001 1.34223 128 C 4 dx2y2 Ryd( 4d) 0.00036 3.43574 129 C 4 dx2y2 Ryd( 3d) 0.00044 2.32935 130 C 4 dz2 Ryd( 4d) 0.00014 2.92621 131 C 4 dz2 Ryd( 3d) 0.00018 1.98609 132 C 4 f(0) Ryd( 4f) 0.00002 2.98748 133 C 4 f(C1) Ryd( 4f) 0.00015 3.46122 134 C 4 f(S1) Ryd( 4f) 0.00001 2.70984 135 C 4 f(C2) Ryd( 4f) 0.00007 3.10769 136 C 4 f(S2) Ryd( 4f) 0.00000 3.01563 137 C 4 f(C3) Ryd( 4f) 0.00024 3.64861 138 C 4 f(S3) Ryd( 4f) 0.00008 3.38533 139 C 5 S Cor( 1S) 1.99876 -10.18881 140 C 5 S Val( 2S) 1.04219 -0.29604 141 C 5 S Ryd( 4S) 0.02845 1.46721 142 C 5 S Ryd( 3S) 0.00013 1.37742 143 C 5 S Ryd( 5S) 0.00001 21.48066 144 C 5 px Val( 2p) 0.57756 -0.10955 145 C 5 px Ryd( 3p) 0.00170 0.84408 146 C 5 px Ryd( 4p) 0.00006 1.16941 147 C 5 py Val( 2p) 0.75986 0.02876 148 C 5 py Ryd( 3p) 0.01785 1.35509 149 C 5 py Ryd( 4p) 0.00010 1.63197 150 C 5 pz Val( 2p) 0.57756 -0.10955 151 C 5 pz Ryd( 3p) 0.00170 0.84408 152 C 5 pz Ryd( 4p) 0.00006 1.16941 153 C 5 dxy Ryd( 4d) 0.00126 3.45771 154 C 5 dxy Ryd( 3d) 0.00005 2.31625 155 C 5 dxz Ryd( 4d) 0.00003 2.64506 156 C 5 dxz Ryd( 3d) 0.00001 1.34223 157 C 5 dyz Ryd( 4d) 0.00126 3.45771 158 C 5 dyz Ryd( 3d) 0.00005 2.31625 159 C 5 dx2y2 Ryd( 4d) 0.00036 3.43574 160 C 5 dx2y2 Ryd( 3d) 0.00044 2.32935 161 C 5 dz2 Ryd( 4d) 0.00014 2.92621 162 C 5 dz2 Ryd( 3d) 0.00018 1.98609 163 C 5 f(0) Ryd( 4f) 0.00002 2.98748 164 C 5 f(C1) Ryd( 4f) 0.00001 2.70984 165 C 5 f(S1) Ryd( 4f) 0.00015 3.46122 166 C 5 f(C2) Ryd( 4f) 0.00007 3.10769 167 C 5 f(S2) Ryd( 4f) 0.00000 3.01563 168 C 5 f(C3) Ryd( 4f) 0.00008 3.38533 169 C 5 f(S3) Ryd( 4f) 0.00024 3.64861 170 C 6 S Cor( 1S) 1.99876 -10.18881 171 C 6 S Val( 2S) 1.04219 -0.29604 172 C 6 S Ryd( 4S) 0.02845 1.46721 173 C 6 S Ryd( 3S) 0.00013 1.37742 174 C 6 S Ryd( 5S) 0.00001 21.48066 175 C 6 px Val( 2p) 0.57756 -0.10955 176 C 6 px Ryd( 3p) 0.00170 0.84408 177 C 6 px Ryd( 4p) 0.00006 1.16941 178 C 6 py Val( 2p) 0.57756 -0.10955 179 C 6 py Ryd( 3p) 0.00170 0.84408 180 C 6 py Ryd( 4p) 0.00006 1.16941 181 C 6 pz Val( 2p) 0.75986 0.02876 182 C 6 pz Ryd( 3p) 0.01785 1.35509 183 C 6 pz Ryd( 4p) 0.00010 1.63197 184 C 6 dxy Ryd( 4d) 0.00003 2.64506 185 C 6 dxy Ryd( 3d) 0.00001 1.34223 186 C 6 dxz Ryd( 4d) 0.00126 3.45771 187 C 6 dxz Ryd( 3d) 0.00005 2.31625 188 C 6 dyz Ryd( 4d) 0.00126 3.45771 189 C 6 dyz Ryd( 3d) 0.00005 2.31625 190 C 6 dx2y2 Ryd( 4d) 0.00003 2.67145 191 C 6 dx2y2 Ryd( 3d) 0.00005 1.81446 192 C 6 dz2 Ryd( 4d) 0.00047 3.69051 193 C 6 dz2 Ryd( 3d) 0.00057 2.50098 194 C 6 f(0) Ryd( 4f) 0.00038 3.92970 195 C 6 f(C1) Ryd( 4f) 0.00009 3.41538 196 C 6 f(S1) Ryd( 4f) 0.00009 3.41538 197 C 6 f(C2) Ryd( 4f) 0.00000 3.18013 198 C 6 f(S2) Ryd( 4f) 0.00000 3.01563 199 C 6 f(C3) Ryd( 4f) 0.00000 2.67979 200 C 6 f(S3) Ryd( 4f) 0.00000 2.67979 201 C 7 S Cor( 1S) 1.99876 -10.18881 202 C 7 S Val( 2S) 1.04219 -0.29604 203 C 7 S Ryd( 4S) 0.02845 1.46721 204 C 7 S Ryd( 3S) 0.00013 1.37742 205 C 7 S Ryd( 5S) 0.00001 21.48066 206 C 7 px Val( 2p) 0.57756 -0.10955 207 C 7 px Ryd( 3p) 0.00170 0.84408 208 C 7 px Ryd( 4p) 0.00006 1.16941 209 C 7 py Val( 2p) 0.57756 -0.10955 210 C 7 py Ryd( 3p) 0.00170 0.84408 211 C 7 py Ryd( 4p) 0.00006 1.16941 212 C 7 pz Val( 2p) 0.75986 0.02876 213 C 7 pz Ryd( 3p) 0.01785 1.35509 214 C 7 pz Ryd( 4p) 0.00010 1.63197 215 C 7 dxy Ryd( 4d) 0.00003 2.64506 216 C 7 dxy Ryd( 3d) 0.00001 1.34223 217 C 7 dxz Ryd( 4d) 0.00126 3.45771 218 C 7 dxz Ryd( 3d) 0.00005 2.31625 219 C 7 dyz Ryd( 4d) 0.00126 3.45771 220 C 7 dyz Ryd( 3d) 0.00005 2.31625 221 C 7 dx2y2 Ryd( 4d) 0.00003 2.67145 222 C 7 dx2y2 Ryd( 3d) 0.00005 1.81446 223 C 7 dz2 Ryd( 4d) 0.00047 3.69051 224 C 7 dz2 Ryd( 3d) 0.00057 2.50098 225 C 7 f(0) Ryd( 4f) 0.00038 3.92970 226 C 7 f(C1) Ryd( 4f) 0.00009 3.41538 227 C 7 f(S1) Ryd( 4f) 0.00009 3.41538 228 C 7 f(C2) Ryd( 4f) 0.00000 3.18013 229 C 7 f(S2) Ryd( 4f) 0.00000 3.01563 230 C 7 f(C3) Ryd( 4f) 0.00000 2.67979 231 C 7 f(S3) Ryd( 4f) 0.00000 2.67979 232 O 8 S Cor( 1S) 1.99974 -19.00443 233 O 8 S Val( 2S) 1.69105 -1.03843 234 O 8 S Ryd( 3S) 0.00294 1.16906 235 O 8 S Ryd( 4S) 0.00001 3.18348 236 O 8 S Ryd( 5S) 0.00000 43.42028 237 O 8 px Val( 2p) 1.67152 -0.44377 238 O 8 px Ryd( 3p) 0.00093 0.64514 239 O 8 px Ryd( 4p) 0.00017 4.11381 240 O 8 py Val( 2p) 1.52179 -0.35194 241 O 8 py Ryd( 3p) 0.00053 0.62451 242 O 8 py Ryd( 4p) 0.00004 2.88048 243 O 8 pz Val( 2p) 1.52179 -0.35194 244 O 8 pz Ryd( 3p) 0.00053 0.62451 245 O 8 pz Ryd( 4p) 0.00004 2.88048 246 O 8 dxy Ryd( 3d) 0.00738 1.64079 247 O 8 dxy Ryd( 4d) 0.00001 6.37613 248 O 8 dxz Ryd( 3d) 0.00738 1.64079 249 O 8 dxz Ryd( 4d) 0.00001 6.37613 250 O 8 dyz Ryd( 3d) 0.00001 1.43093 251 O 8 dyz Ryd( 4d) 0.00000 6.13745 252 O 8 dx2y2 Ryd( 3d) 0.00995 1.98482 253 O 8 dx2y2 Ryd( 4d) 0.00000 6.53169 254 O 8 dz2 Ryd( 3d) 0.00332 1.61758 255 O 8 dz2 Ryd( 4d) 0.00000 6.27542 256 O 8 f(0) Ryd( 4f) 0.00014 5.32382 257 O 8 f(C1) Ryd( 4f) 0.00011 5.70880 258 O 8 f(S1) Ryd( 4f) 0.00002 5.11346 259 O 8 f(C2) Ryd( 4f) 0.00023 5.48771 260 O 8 f(S2) Ryd( 4f) 0.00000 5.32054 261 O 8 f(C3) Ryd( 4f) 0.00019 5.96311 262 O 8 f(S3) Ryd( 4f) 0.00034 5.69807 263 O 9 S Cor( 1S) 1.99974 -19.00443 264 O 9 S Val( 2S) 1.69105 -1.03843 265 O 9 S Ryd( 3S) 0.00294 1.16906 266 O 9 S Ryd( 4S) 0.00001 3.18348 267 O 9 S Ryd( 5S) 0.00000 43.42028 268 O 9 px Val( 2p) 1.52179 -0.35194 269 O 9 px Ryd( 3p) 0.00053 0.62451 270 O 9 px Ryd( 4p) 0.00004 2.88048 271 O 9 py Val( 2p) 1.67152 -0.44377 272 O 9 py Ryd( 3p) 0.00093 0.64514 273 O 9 py Ryd( 4p) 0.00017 4.11381 274 O 9 pz Val( 2p) 1.52179 -0.35194 275 O 9 pz Ryd( 3p) 0.00053 0.62451 276 O 9 pz Ryd( 4p) 0.00004 2.88048 277 O 9 dxy Ryd( 3d) 0.00738 1.64079 278 O 9 dxy Ryd( 4d) 0.00001 6.37613 279 O 9 dxz Ryd( 3d) 0.00001 1.43093 280 O 9 dxz Ryd( 4d) 0.00000 6.13745 281 O 9 dyz Ryd( 3d) 0.00738 1.64079 282 O 9 dyz Ryd( 4d) 0.00001 6.37613 283 O 9 dx2y2 Ryd( 3d) 0.00995 1.98482 284 O 9 dx2y2 Ryd( 4d) 0.00000 6.53169 285 O 9 dz2 Ryd( 3d) 0.00332 1.61758 286 O 9 dz2 Ryd( 4d) 0.00000 6.27542 287 O 9 f(0) Ryd( 4f) 0.00014 5.32382 288 O 9 f(C1) Ryd( 4f) 0.00002 5.11346 289 O 9 f(S1) Ryd( 4f) 0.00011 5.70880 290 O 9 f(C2) Ryd( 4f) 0.00023 5.48771 291 O 9 f(S2) Ryd( 4f) 0.00000 5.32054 292 O 9 f(C3) Ryd( 4f) 0.00034 5.69807 293 O 9 f(S3) Ryd( 4f) 0.00019 5.96311 294 O 10 S Cor( 1S) 1.99974 -19.00443 295 O 10 S Val( 2S) 1.69105 -1.03843 296 O 10 S Ryd( 3S) 0.00294 1.16906 297 O 10 S Ryd( 4S) 0.00001 3.18348 298 O 10 S Ryd( 5S) 0.00000 43.42028 299 O 10 px Val( 2p) 1.67152 -0.44377 300 O 10 px Ryd( 3p) 0.00093 0.64514 301 O 10 px Ryd( 4p) 0.00017 4.11381 302 O 10 py Val( 2p) 1.52179 -0.35194 303 O 10 py Ryd( 3p) 0.00053 0.62451 304 O 10 py Ryd( 4p) 0.00004 2.88048 305 O 10 pz Val( 2p) 1.52179 -0.35194 306 O 10 pz Ryd( 3p) 0.00053 0.62451 307 O 10 pz Ryd( 4p) 0.00004 2.88048 308 O 10 dxy Ryd( 3d) 0.00738 1.64079 309 O 10 dxy Ryd( 4d) 0.00001 6.37613 310 O 10 dxz Ryd( 3d) 0.00738 1.64079 311 O 10 dxz Ryd( 4d) 0.00001 6.37613 312 O 10 dyz Ryd( 3d) 0.00001 1.43093 313 O 10 dyz Ryd( 4d) 0.00000 6.13745 314 O 10 dx2y2 Ryd( 3d) 0.00995 1.98482 315 O 10 dx2y2 Ryd( 4d) 0.00000 6.53169 316 O 10 dz2 Ryd( 3d) 0.00332 1.61758 317 O 10 dz2 Ryd( 4d) 0.00000 6.27542 318 O 10 f(0) Ryd( 4f) 0.00014 5.32382 319 O 10 f(C1) Ryd( 4f) 0.00011 5.70880 320 O 10 f(S1) Ryd( 4f) 0.00002 5.11346 321 O 10 f(C2) Ryd( 4f) 0.00023 5.48771 322 O 10 f(S2) Ryd( 4f) 0.00000 5.32054 323 O 10 f(C3) Ryd( 4f) 0.00019 5.96311 324 O 10 f(S3) Ryd( 4f) 0.00034 5.69807 325 O 11 S Cor( 1S) 1.99974 -19.00443 326 O 11 S Val( 2S) 1.69105 -1.03843 327 O 11 S Ryd( 3S) 0.00294 1.16906 328 O 11 S Ryd( 4S) 0.00001 3.18348 329 O 11 S Ryd( 5S) 0.00000 43.42028 330 O 11 px Val( 2p) 1.52179 -0.35194 331 O 11 px Ryd( 3p) 0.00053 0.62451 332 O 11 px Ryd( 4p) 0.00004 2.88048 333 O 11 py Val( 2p) 1.67152 -0.44377 334 O 11 py Ryd( 3p) 0.00093 0.64514 335 O 11 py Ryd( 4p) 0.00017 4.11381 336 O 11 pz Val( 2p) 1.52179 -0.35194 337 O 11 pz Ryd( 3p) 0.00053 0.62451 338 O 11 pz Ryd( 4p) 0.00004 2.88048 339 O 11 dxy Ryd( 3d) 0.00738 1.64079 340 O 11 dxy Ryd( 4d) 0.00001 6.37613 341 O 11 dxz Ryd( 3d) 0.00001 1.43093 342 O 11 dxz Ryd( 4d) 0.00000 6.13745 343 O 11 dyz Ryd( 3d) 0.00738 1.64079 344 O 11 dyz Ryd( 4d) 0.00001 6.37613 345 O 11 dx2y2 Ryd( 3d) 0.00995 1.98482 346 O 11 dx2y2 Ryd( 4d) 0.00000 6.53169 347 O 11 dz2 Ryd( 3d) 0.00332 1.61758 348 O 11 dz2 Ryd( 4d) 0.00000 6.27542 349 O 11 f(0) Ryd( 4f) 0.00014 5.32382 350 O 11 f(C1) Ryd( 4f) 0.00002 5.11346 351 O 11 f(S1) Ryd( 4f) 0.00011 5.70880 352 O 11 f(C2) Ryd( 4f) 0.00023 5.48771 353 O 11 f(S2) Ryd( 4f) 0.00000 5.32054 354 O 11 f(C3) Ryd( 4f) 0.00034 5.69807 355 O 11 f(S3) Ryd( 4f) 0.00019 5.96311 356 O 12 S Cor( 1S) 1.99974 -19.00443 357 O 12 S Val( 2S) 1.69105 -1.03843 358 O 12 S Ryd( 3S) 0.00294 1.16906 359 O 12 S Ryd( 4S) 0.00001 3.18348 360 O 12 S Ryd( 5S) 0.00000 43.42028 361 O 12 px Val( 2p) 1.52179 -0.35194 362 O 12 px Ryd( 3p) 0.00053 0.62451 363 O 12 px Ryd( 4p) 0.00004 2.88048 364 O 12 py Val( 2p) 1.52179 -0.35194 365 O 12 py Ryd( 3p) 0.00053 0.62451 366 O 12 py Ryd( 4p) 0.00004 2.88048 367 O 12 pz Val( 2p) 1.67152 -0.44377 368 O 12 pz Ryd( 3p) 0.00093 0.64514 369 O 12 pz Ryd( 4p) 0.00017 4.11381 370 O 12 dxy Ryd( 3d) 0.00001 1.43093 371 O 12 dxy Ryd( 4d) 0.00000 6.13745 372 O 12 dxz Ryd( 3d) 0.00738 1.64079 373 O 12 dxz Ryd( 4d) 0.00001 6.37613 374 O 12 dyz Ryd( 3d) 0.00738 1.64079 375 O 12 dyz Ryd( 4d) 0.00001 6.37613 376 O 12 dx2y2 Ryd( 3d) 0.00001 1.43396 377 O 12 dx2y2 Ryd( 4d) 0.00000 6.14729 378 O 12 dz2 Ryd( 3d) 0.01326 2.16844 379 O 12 dz2 Ryd( 4d) 0.00001 6.65982 380 O 12 f(0) Ryd( 4f) 0.00030 6.34457 381 O 12 f(C1) Ryd( 4f) 0.00037 5.73904 382 O 12 f(S1) Ryd( 4f) 0.00037 5.73904 383 O 12 f(C2) Ryd( 4f) 0.00000 5.32734 384 O 12 f(S2) Ryd( 4f) 0.00000 5.32054 385 O 12 f(C3) Ryd( 4f) 0.00000 5.07249 386 O 12 f(S3) Ryd( 4f) 0.00000 5.07249 387 O 13 S Cor( 1S) 1.99974 -19.00443 388 O 13 S Val( 2S) 1.69105 -1.03843 389 O 13 S Ryd( 3S) 0.00294 1.16906 390 O 13 S Ryd( 4S) 0.00001 3.18348 391 O 13 S Ryd( 5S) 0.00000 43.42028 392 O 13 px Val( 2p) 1.52179 -0.35194 393 O 13 px Ryd( 3p) 0.00053 0.62451 394 O 13 px Ryd( 4p) 0.00004 2.88048 395 O 13 py Val( 2p) 1.52179 -0.35194 396 O 13 py Ryd( 3p) 0.00053 0.62451 397 O 13 py Ryd( 4p) 0.00004 2.88048 398 O 13 pz Val( 2p) 1.67152 -0.44377 399 O 13 pz Ryd( 3p) 0.00093 0.64514 400 O 13 pz Ryd( 4p) 0.00017 4.11381 401 O 13 dxy Ryd( 3d) 0.00001 1.43093 402 O 13 dxy Ryd( 4d) 0.00000 6.13745 403 O 13 dxz Ryd( 3d) 0.00738 1.64079 404 O 13 dxz Ryd( 4d) 0.00001 6.37613 405 O 13 dyz Ryd( 3d) 0.00738 1.64079 406 O 13 dyz Ryd( 4d) 0.00001 6.37613 407 O 13 dx2y2 Ryd( 3d) 0.00001 1.43396 408 O 13 dx2y2 Ryd( 4d) 0.00000 6.14729 409 O 13 dz2 Ryd( 3d) 0.01326 2.16844 410 O 13 dz2 Ryd( 4d) 0.00001 6.65982 411 O 13 f(0) Ryd( 4f) 0.00030 6.34457 412 O 13 f(C1) Ryd( 4f) 0.00037 5.73904 413 O 13 f(S1) Ryd( 4f) 0.00037 5.73904 414 O 13 f(C2) Ryd( 4f) 0.00000 5.32734 415 O 13 f(S2) Ryd( 4f) 0.00000 5.32054 416 O 13 f(C3) Ryd( 4f) 0.00000 5.07249 417 O 13 f(S3) Ryd( 4f) 0.00000 5.07249 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Cr 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 WARNING: Population inversion found on atom Cr 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cr 1 -3.29680 17.96315 9.28584 0.04782 27.29680 C 2 0.98966 1.99876 2.95716 0.05441 5.01034 C 3 0.98966 1.99876 2.95716 0.05441 5.01034 C 4 0.98966 1.99876 2.95716 0.05441 5.01034 C 5 0.98966 1.99876 2.95716 0.05441 5.01034 C 6 0.98966 1.99876 2.95716 0.05441 5.01034 C 7 0.98966 1.99876 2.95716 0.05441 5.01034 O 8 -0.44019 1.99974 6.40615 0.03430 8.44019 O 9 -0.44019 1.99974 6.40615 0.03430 8.44019 O 10 -0.44019 1.99974 6.40615 0.03430 8.44019 O 11 -0.44019 1.99974 6.40615 0.03430 8.44019 O 12 -0.44019 1.99974 6.40615 0.03430 8.44019 O 13 -0.44019 1.99974 6.40615 0.03430 8.44019 ======================================================================= * Total * -0.00000 41.95416 65.46572 0.58012 108.00000 Natural Population -------------------------------------------------------- Core 41.95416 ( 99.8909% of 42) Valence 65.46572 ( 99.1905% of 66) Natural Minimal Basis 107.41988 ( 99.4629% of 108) Natural Rydberg Basis 0.58012 ( 0.5371% of 108) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cr 1 [core]4S( 0.50)3d( 7.19)4p( 1.59)5d( 0.04) C 2 [core]2S( 1.04)2p( 1.91)3p( 0.02)4S( 0.03) C 3 [core]2S( 1.04)2p( 1.91)3p( 0.02)4S( 0.03) C 4 [core]2S( 1.04)2p( 1.91)3p( 0.02)4S( 0.03) C 5 [core]2S( 1.04)2p( 1.91)3p( 0.02)4S( 0.03) C 6 [core]2S( 1.04)2p( 1.91)3p( 0.02)4S( 0.03) C 7 [core]2S( 1.04)2p( 1.91)3p( 0.02)4S( 0.03) O 8 [core]2S( 1.69)2p( 4.72)3d( 0.03) O 9 [core]2S( 1.69)2p( 4.72)3d( 0.03) O 10 [core]2S( 1.69)2p( 4.72)3d( 0.03) O 11 [core]2S( 1.69)2p( 4.72)3d( 0.03) O 12 [core]2S( 1.69)2p( 4.72)3d( 0.03) O 13 [core]2S( 1.69)2p( 4.72)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 106.09701 1.90299 21 24 0 9 3 12 0.08 2(2) 1.90 106.09701 1.90299 21 24 0 9 3 12 0.08 3(1) 1.80 106.09701 1.90299 21 24 0 9 3 12 0.08 4(2) 1.80 106.09701 1.90299 21 24 0 9 3 12 0.08 5(1) 1.70 105.00529 2.99471 21 24 0 9 3 12 1.20 6(2) 1.70 105.00529 2.99471 21 24 0 9 3 12 1.20 7(1) 1.60 106.09701 1.90299 21 24 0 9 0 12 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 4 low occupancy (<1.9990e) core orbitals found on Cr 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 41.95424 ( 99.891% of 42) Valence Lewis 64.14277 ( 97.186% of 66) ================== ============================ Total Lewis 106.09701 ( 98.238% of 108) ----------------------------------------------------- Valence non-Lewis 1.69308 ( 1.568% of 108) Rydberg non-Lewis 0.20990 ( 0.194% of 108) ================== ============================ Total non-Lewis 1.90299 ( 1.762% of 108) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90651) BD ( 1)Cr 1 - C 2 ( 37.04%) 0.6086*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 0.0001 -0.0010 0.7070 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4972 0.0523 -0.0042 -0.0001 -0.2871 -0.0302 0.0024 0.0000 -0.0000 -0.0061 -0.0000 -0.0000 0.0000 0.0079 -0.0000 ( 62.96%) 0.7935* C 2 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 -0.5639 0.0211 0.0067 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0011 0.0128 0.0006 -0.0074 0.0000 0.0083 0.0000 -0.0000 0.0000 -0.0107 -0.0000 2. (1.90651) BD ( 1)Cr 1 - C 3 ( 37.04%) 0.6086*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0010 -0.7070 0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.4972 -0.0523 0.0042 0.0001 -0.2871 -0.0302 0.0024 0.0000 -0.0000 0.0000 0.0061 -0.0000 0.0000 -0.0000 0.0079 ( 62.96%) 0.7935* C 3 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 0.0000 0.0000 -0.0000 0.5639 -0.0211 -0.0067 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0011 -0.0128 0.0006 -0.0074 0.0000 0.0000 -0.0083 -0.0000 0.0000 0.0000 -0.0107 3. (1.90651) BD ( 1)Cr 1 - C 4 ( 37.04%) 0.6086*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 -0.0001 0.0010 -0.7070 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4972 0.0523 -0.0042 -0.0001 -0.2871 -0.0302 0.0024 0.0000 -0.0000 0.0061 -0.0000 -0.0000 0.0000 -0.0079 -0.0000 ( 62.96%) 0.7935* C 4 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 0.5639 -0.0211 -0.0067 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0128 0.0006 -0.0074 0.0000 -0.0083 0.0000 -0.0000 0.0000 0.0107 -0.0000 4. (1.90651) BD ( 1)Cr 1 - C 5 ( 37.04%) 0.6086*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0010 0.7070 -0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4972 -0.0523 0.0042 0.0001 -0.2871 -0.0302 0.0024 0.0000 -0.0000 0.0000 -0.0061 -0.0000 0.0000 -0.0000 -0.0079 ( 62.96%) 0.7935* C 5 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 0.0000 0.0000 -0.0000 -0.5639 0.0211 0.0067 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0011 -0.0128 0.0006 -0.0074 0.0000 0.0000 0.0083 0.0000 0.0000 0.0000 0.0107 5. (1.90651) BD ( 1)Cr 1 - C 6 ( 37.04%) 0.6086*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0010 0.7070 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5742 0.0603 -0.0049 -0.0001 0.0099 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 ( 62.96%) 0.7935* C 6 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5639 0.0211 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0148 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.90651) BD ( 1)Cr 1 - C 7 ( 37.04%) 0.6086*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0010 -0.7070 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5742 0.0603 -0.0049 -0.0001 -0.0099 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 ( 62.96%) 0.7935* C 7 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5639 -0.0211 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0012 0.0148 0.0135 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 7. (1.99858) BD ( 1) C 2 - O 8 ( 30.09%) 0.5485* C 2 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 0.8060 0.0592 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.0158 -0.0134 0.0091 -0.0000 -0.0089 -0.0000 0.0000 0.0000 0.0114 0.0000 ( 69.91%) 0.8361* O 8 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 -0.7079 0.0075 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0718 0.0012 -0.0415 -0.0007 0.0000 0.0078 0.0000 0.0000 0.0000 -0.0100 0.0000 8. (1.99676) BD ( 2) C 2 - O 8 ( 24.77%) 0.4977* C 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 -0.0022 ( 75.23%) 0.8673* O 8 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0149 9. (1.99676) BD ( 3) C 2 - O 8 ( 24.77%) 0.4977* C 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 ( 75.23%) 0.8673* O 8 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 0.0122 0.0000 0.0000 0.0000 10. (1.99858) BD ( 1) C 3 - O 9 ( 30.09%) 0.5485* C 3 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 0.0000 -0.0000 0.0000 -0.8060 -0.0592 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0232 0.0158 -0.0134 0.0091 -0.0000 -0.0000 0.0089 0.0000 0.0000 0.0000 0.0114 ( 69.91%) 0.8361* O 9 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 -0.0000 0.0000 0.0000 0.7079 -0.0075 -0.0050 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0718 -0.0012 -0.0415 -0.0007 0.0000 -0.0000 -0.0078 0.0000 0.0000 -0.0000 -0.0100 11. (1.99676) BD ( 2) C 3 - O 9 ( 24.77%) 0.4977* C 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0022 0.0000 ( 75.23%) 0.8673* O 9 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 -0.0149 0.0000 12. (1.99676) BD ( 3) C 3 - O 9 ( 24.77%) 0.4977* C 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0022 0.0000 0.0000 0.0000 ( 75.23%) 0.8673* O 9 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0000 13. (1.99858) BD ( 1) C 4 - O 10 ( 30.09%) 0.5485* C 4 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 -0.8060 -0.0592 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0232 -0.0158 -0.0134 0.0091 -0.0000 0.0089 -0.0000 0.0000 0.0000 -0.0114 0.0000 ( 69.91%) 0.8361* O 10 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 0.7079 -0.0075 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0718 0.0012 -0.0415 -0.0007 0.0000 -0.0078 0.0000 0.0000 0.0000 0.0100 0.0000 14. (1.99676) BD ( 2) C 4 - O 10 ( 24.77%) 0.4977* C 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 -0.0022 ( 75.23%) 0.8673* O 10 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0149 15. (1.99676) BD ( 3) C 4 - O 10 ( 24.77%) 0.4977* C 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 ( 75.23%) 0.8673* O 10 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 0.0122 0.0000 0.0000 0.0000 16. (1.99858) BD ( 1) C 5 - O 11 ( 30.09%) 0.5485* C 5 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 -0.0000 -0.0000 0.0000 0.8060 0.0592 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.0158 -0.0134 0.0091 -0.0000 -0.0000 -0.0089 -0.0000 0.0000 -0.0000 -0.0114 ( 69.91%) 0.8361* O 11 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 -0.0000 0.0000 0.0000 -0.7079 0.0075 0.0050 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0718 -0.0012 -0.0415 -0.0007 0.0000 -0.0000 0.0078 0.0000 0.0000 -0.0000 0.0100 17. (1.99676) BD ( 2) C 5 - O 11 ( 24.77%) 0.4977* C 5 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0022 0.0000 ( 75.23%) 0.8673* O 11 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 -0.0149 0.0000 18. (1.99676) BD ( 3) C 5 - O 11 ( 24.77%) 0.4977* C 5 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0022 0.0000 0.0000 0.0000 ( 75.23%) 0.8673* O 11 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0000 19. (1.99858) BD ( 1) C 6 - O 12 ( 30.09%) 0.5485* C 6 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8060 0.0592 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0268 -0.0182 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 69.91%) 0.8361* O 12 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7079 0.0075 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0829 0.0013 -0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99676) BD ( 2) C 6 - O 12 ( 24.77%) 0.4977* C 6 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 -0.0005 0.0000 ( 75.23%) 0.8673* O 12 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 -0.0000 0.0000 21. (1.99676) BD ( 3) C 6 - O 12 ( 24.77%) 0.4977* C 6 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 0.0005 ( 75.23%) 0.8673* O 12 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 0.0000 22. (1.99858) BD ( 1) C 7 - O 13 ( 30.09%) 0.5485* C 7 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.8060 -0.0592 -0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0268 -0.0182 -0.0145 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 ( 69.91%) 0.8361* O 13 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7079 -0.0075 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0829 0.0013 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99676) BD ( 2) C 7 - O 13 ( 24.77%) 0.4977* C 7 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 -0.0005 0.0000 ( 75.23%) 0.8673* O 13 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 -0.0000 0.0000 24. (1.99676) BD ( 3) C 7 - O 13 ( 24.77%) 0.4977* C 7 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 0.0005 ( 75.23%) 0.8673* O 13 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Cr 1 s(100.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 26. (1.99999) CR ( 2)Cr 1 s(100.00%) 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 27. (1.98047) CR ( 3)Cr 1 s(100.00%) -0.0000 0.0000 1.0000 0.0078 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 28. (2.00000) CR ( 4)Cr 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 29. (1.99420) CR ( 5)Cr 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0014 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (2.00000) CR ( 6)Cr 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99420) CR ( 7)Cr 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0014 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (2.00000) CR ( 8)Cr 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 33. (1.99420) CR ( 9)Cr 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99879) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0007 -0.0001 -0.0000 0.0000 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99879) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0007 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 36. (1.99879) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0007 -0.0001 -0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 37. (1.99879) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0007 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 38. (1.99879) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0007 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99879) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0007 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 40. (1.99974) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99974) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99974) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 43. (1.99974) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 44. (1.99974) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99974) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.62884) LP ( 1)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0501 0.0034 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.62884) LP ( 2)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0501 0.0034 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.62884) LP ( 3)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0501 0.0034 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.97742) LP ( 1) O 8 s( 50.73%)p 0.97( 49.10%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7122 0.0098 0.0012 -0.0002 0.7005 0.0162 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 -0.0000 0.0205 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0000 0.0045 0.0000 50. (1.97742) LP ( 1) O 9 s( 50.73%)p 0.97( 49.10%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7122 0.0098 0.0012 -0.0002 0.0000 -0.0000 -0.0000 -0.7005 -0.0162 -0.0037 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 0.0205 0.0000 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0045 51. (1.97742) LP ( 1) O 10 s( 50.73%)p 0.97( 49.10%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7122 0.0098 0.0012 -0.0002 -0.7005 -0.0162 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 -0.0000 0.0205 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 -0.0045 0.0000 52. (1.97742) LP ( 1) O 11 s( 50.73%)p 0.97( 49.10%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7122 0.0098 0.0012 -0.0002 0.0000 -0.0000 -0.0000 0.7005 0.0162 0.0037 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 0.0205 0.0000 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0000 -0.0045 53. (1.97742) LP ( 1) O 12 s( 50.73%)p 0.97( 49.10%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7122 0.0098 0.0012 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7005 0.0162 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0410 -0.0000 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.97742) LP ( 1) O 13 s( 50.73%)p 0.97( 49.10%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7122 0.0098 0.0012 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7005 -0.0162 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0410 -0.0000 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (0.00176) RY*( 1)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0302 0.6529 0.7495 0.1050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00176) RY*( 2)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0302 0.6529 0.7495 0.1050 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 57. (0.00176) RY*( 3)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0302 0.6529 0.7495 0.1050 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 58. (0.00130) RY*( 4)Cr 1 s(100.00%) -0.0000 0.0000 0.0000 0.0025 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 59. (0.00068) RY*( 5)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0016 0.0601 0.9352 -0.3490 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 60. (0.00068) RY*( 6)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0016 0.0601 0.9352 -0.3490 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 61. (0.00025) RY*( 7)Cr 1 s( 0.00%)p 1.00( 91.05%)d 0.00( 0.00%) f 0.10( 8.95%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0038 0.9542 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.2992 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 62. (0.00025) RY*( 8)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.1029 0.9677 -0.1322 -0.1882 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 63. (0.00025) RY*( 9)Cr 1 s( 0.00%)p 1.00( 91.05%)d 0.00( 0.00%) f 0.10( 8.95%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0038 0.9542 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.1832 -0.0000 -0.0000 0.0000 0.2365 -0.0000 64. (0.00025) RY*(10)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.1029 0.9677 -0.1322 -0.1882 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 65. (0.00025) RY*(11)Cr 1 s( 0.00%)p 1.00( 91.05%)d 0.00( 0.00%) f 0.10( 8.95%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0038 0.9542 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.1832 -0.0000 0.0000 0.0000 -0.2365 66. (0.00003) RY*(12)Cr 1 s( 0.00%)p 1.00( 8.97%)d 0.00( 0.00%) f10.15( 91.03%) 67. (0.00002) RY*(13)Cr 1 s( 0.00%)p 1.00( 3.54%)d 0.00( 0.00%) f27.22( 96.46%) 68. (0.00002) RY*(14)Cr 1 s( 0.00%)p 1.00( 3.54%)d 0.00( 0.00%) f27.22( 96.46%) 69. (0.00002) RY*(15)Cr 1 s( 0.00%)p 1.00( 5.43%)d 0.00( 0.00%) f17.43( 94.57%) 70. (0.00002) RY*(16)Cr 1 s( 0.00%)p 1.00( 5.43%)d 0.00( 0.00%) f17.43( 94.57%) 71. (0.00001) RY*(17)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 72. (0.00000) RY*(18)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 73. (0.00000) RY*(19)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 74. (0.00000) RY*(20)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00000) RY*(21)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00001) RY*(22)Cr 1 s(100.00%) 77. (0.00000) RY*(23)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 78. (0.00000) RY*(24)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 79. (0.00000) RY*(25)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 80. (0.00000) RY*(26)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00000) RY*(27)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 82. (0.02039) RY*( 1) C 2 s( 28.52%)p 2.48( 70.83%)d 0.01( 0.40%) f 0.01( 0.24%) 0.0000 0.0708 0.5290 0.0147 0.0129 0.1266 -0.8317 0.0255 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0015 0.0550 0.0008 -0.0318 0.0000 0.0299 0.0000 -0.0000 -0.0000 -0.0386 -0.0000 83. (0.00253) RY*( 2) C 2 s( 68.02%)p 0.46( 31.17%)d 0.01( 0.80%) f 0.00( 0.01%) 0.0000 0.0161 0.8115 -0.1453 0.0170 0.1245 0.5423 0.0465 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 0.0685 0.0206 -0.0396 -0.0000 0.0059 -0.0000 0.0000 0.0000 -0.0077 0.0000 84. (0.00199) RY*( 3) C 2 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0259 0.8868 -0.0258 -0.0000 -0.0000 0.0000 -0.4292 -0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0618 0.0000 0.0000 0.0000 0.1447 85. (0.00199) RY*( 4) C 2 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0259 0.8868 -0.0258 0.0000 0.0000 -0.4292 -0.0582 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0766 -0.0000 -0.0000 0.1375 0.0000 0.0000 0.0000 86. (0.00081) RY*( 5) C 2 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0344 0.4549 0.1870 0.0000 0.0000 -0.0000 0.8005 0.2148 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1002 -0.0000 0.0000 -0.0000 -0.2448 87. (0.00081) RY*( 6) C 2 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0344 0.4549 0.1870 -0.0000 -0.0000 0.8005 0.2148 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1321 0.0000 0.0000 -0.2291 0.0000 -0.0000 -0.0000 88. (0.00009) RY*( 7) C 2 s( 75.15%)p 0.11( 7.92%)d 0.22( 16.74%) f 0.00( 0.19%) 89. (0.00008) RY*( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00( 95.95%) f 0.04( 4.05%) 90. (0.00006) RY*( 9) C 2 s( 26.75%)p 0.58( 15.58%)d 2.13( 56.89%) f 0.03( 0.77%) 91. (0.00003) RY*(10) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.91%) f 0.00( 0.09%) 92. (0.00003) RY*(11) C 2 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 93. (0.00003) RY*(12) C 2 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 94. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 95. (0.00001) RY*(14) C 2 s( 1.29%)p59.25( 76.69%)d17.00( 22.01%) f 0.00( 0.00%) 96. (0.00000) RY*(15) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 98. (0.00001) RY*(17) C 2 s( 1.13%)p 0.12( 0.13%)d87.30( 98.72%) f 0.02( 0.02%) 99. (0.00000) RY*(18) C 2 s( 95.12%)p 0.00( 0.10%)d 0.05( 4.78%) f 0.00( 0.00%) 100. (0.00001) RY*(19) C 2 s( 1.15%)p 0.02( 0.03%)d85.84( 98.82%) f 0.00( 0.00%) 101. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 0.22%)d10.78( 2.34%) f99.99( 97.44%) 102. (0.00000) RY*(21) C 2 s( 0.07%)p 1.64( 0.12%)d39.64( 2.84%) f99.99( 96.97%) 103. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 0.36%)d 5.59( 2.02%) f99.99( 97.62%) 104. (0.00000) RY*(23) C 2 s( 0.00%)p 1.00( 0.19%)d40.49( 7.76%) f99.99( 92.04%) 105. (0.00000) RY*(24) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.09%) f99.99( 99.91%) 106. (0.00001) RY*(25) C 2 s( 0.12%)p 2.23( 0.26%)d16.33( 1.92%) f99.99( 97.70%) 107. (0.00000) RY*(26) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 8.08%) f99.99( 91.87%) 108. (0.02039) RY*( 1) C 3 s( 28.52%)p 2.48( 70.83%)d 0.01( 0.40%) f 0.01( 0.24%) 0.0000 0.0708 0.5290 0.0147 0.0129 -0.0000 0.0000 -0.0000 -0.1266 0.8317 -0.0255 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0015 -0.0550 0.0008 -0.0318 0.0000 0.0000 -0.0299 -0.0000 0.0000 0.0000 -0.0386 109. (0.00253) RY*( 2) C 3 s( 68.02%)p 0.46( 31.17%)d 0.01( 0.80%) f 0.00( 0.01%) 0.0000 0.0161 0.8115 -0.1453 0.0170 0.0000 0.0000 -0.0000 -0.1245 -0.5423 -0.0465 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0357 -0.0685 0.0206 -0.0396 -0.0000 -0.0000 -0.0059 0.0000 0.0000 -0.0000 -0.0077 110. (0.00199) RY*( 3) C 3 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0259 0.8868 -0.0258 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4292 0.0582 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0618 0.0000 0.0000 0.0000 -0.1447 0.0000 111. (0.00199) RY*( 4) C 3 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0259 0.8868 -0.0258 -0.0000 -0.0000 0.0000 0.0000 0.4292 0.0582 -0.0000 0.0000 -0.0000 0.0000 -0.0766 0.0000 -0.0000 -0.1375 0.0000 -0.0000 0.0000 112. (0.00081) RY*( 5) C 3 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0344 -0.4549 -0.1870 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8005 0.2148 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.1002 0.0000 0.0000 0.0000 -0.2448 0.0000 113. (0.00081) RY*( 6) C 3 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0344 -0.4549 -0.1870 -0.0000 -0.0000 0.0000 0.0000 0.8005 0.2148 0.0000 -0.0000 0.0000 -0.0000 -0.1321 0.0000 -0.0000 -0.2291 0.0000 0.0000 -0.0000 114. (0.00009) RY*( 7) C 3 s( 75.15%)p 0.11( 7.92%)d 0.22( 16.74%) f 0.00( 0.19%) 115. (0.00008) RY*( 8) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00( 95.95%) f 0.04( 4.05%) 116. (0.00006) RY*( 9) C 3 s( 26.75%)p 0.58( 15.58%)d 2.13( 56.89%) f 0.03( 0.77%) 117. (0.00003) RY*(10) C 3 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 118. (0.00003) RY*(11) C 3 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 119. (0.00003) RY*(12) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.91%) f 0.00( 0.09%) 120. (0.00000) RY*(13) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 121. (0.00001) RY*(14) C 3 s( 1.29%)p59.25( 76.69%)d17.00( 22.01%) f 0.00( 0.00%) 122. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 123. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 124. (0.00001) RY*(17) C 3 s( 1.13%)p 0.12( 0.13%)d87.30( 98.72%) f 0.02( 0.02%) 125. (0.00000) RY*(18) C 3 s( 95.12%)p 0.00( 0.10%)d 0.05( 4.78%) f 0.00( 0.00%) 126. (0.00001) RY*(19) C 3 s( 1.15%)p 0.02( 0.03%)d85.84( 98.82%) f 0.00( 0.00%) 127. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 0.22%)d10.78( 2.34%) f99.99( 97.44%) 128. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 0.36%)d 5.59( 2.02%) f99.99( 97.62%) 129. (0.00000) RY*(22) C 3 s( 0.07%)p 1.64( 0.12%)d39.64( 2.84%) f99.99( 96.97%) 130. (0.00000) RY*(23) C 3 s( 0.00%)p 1.00( 0.19%)d40.49( 7.76%) f99.99( 92.04%) 131. (0.00000) RY*(24) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.09%) f99.99( 99.91%) 132. (0.00000) RY*(25) C 3 s( 0.00%)p 1.00( 0.05%)d99.99( 8.08%) f99.99( 91.87%) 133. (0.00001) RY*(26) C 3 s( 0.12%)p 2.23( 0.26%)d16.33( 1.92%) f99.99( 97.70%) 134. (0.02039) RY*( 1) C 4 s( 28.52%)p 2.48( 70.83%)d 0.01( 0.40%) f 0.01( 0.24%) 0.0000 0.0708 0.5290 0.0147 0.0129 -0.1266 0.8317 -0.0255 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0550 0.0008 -0.0318 0.0000 -0.0299 0.0000 -0.0000 0.0000 0.0386 -0.0000 135. (0.00253) RY*( 2) C 4 s( 68.02%)p 0.46( 31.17%)d 0.01( 0.80%) f 0.00( 0.01%) 0.0000 0.0161 0.8115 -0.1453 0.0170 -0.1245 -0.5423 -0.0465 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0357 0.0685 0.0206 -0.0396 -0.0000 -0.0059 -0.0000 0.0000 0.0000 0.0077 0.0000 136. (0.00199) RY*( 3) C 4 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0259 0.8868 -0.0258 -0.0000 -0.0000 0.0000 0.4292 0.0582 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0618 0.0000 0.0000 -0.0000 0.1447 137. (0.00199) RY*( 4) C 4 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0259 0.8868 -0.0258 -0.0000 -0.0000 0.4292 0.0582 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0766 0.0000 -0.0000 0.1375 0.0000 -0.0000 0.0000 138. (0.00081) RY*( 5) C 4 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0344 -0.4549 -0.1870 -0.0000 -0.0000 0.0000 0.8005 0.2148 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.1002 0.0000 0.0000 -0.0000 0.2448 139. (0.00081) RY*( 6) C 4 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0344 -0.4549 -0.1870 -0.0000 -0.0000 0.8005 0.2148 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.1321 0.0000 -0.0000 0.2291 0.0000 -0.0000 0.0000 140. (0.00009) RY*( 7) C 4 s( 75.15%)p 0.11( 7.92%)d 0.22( 16.74%) f 0.00( 0.19%) 141. (0.00008) RY*( 8) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00( 95.95%) f 0.04( 4.05%) 142. (0.00006) RY*( 9) C 4 s( 26.75%)p 0.58( 15.58%)d 2.13( 56.89%) f 0.03( 0.77%) 143. (0.00003) RY*(10) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.91%) f 0.00( 0.09%) 144. (0.00003) RY*(11) C 4 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 145. (0.00003) RY*(12) C 4 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 146. (0.00000) RY*(13) C 4 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 147. (0.00001) RY*(14) C 4 s( 1.29%)p59.25( 76.69%)d17.00( 22.01%) f 0.00( 0.00%) 148. (0.00000) RY*(15) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 149. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 150. (0.00001) RY*(17) C 4 s( 1.13%)p 0.12( 0.13%)d87.30( 98.72%) f 0.02( 0.02%) 151. (0.00000) RY*(18) C 4 s( 95.12%)p 0.00( 0.10%)d 0.05( 4.78%) f 0.00( 0.00%) 152. (0.00001) RY*(19) C 4 s( 1.15%)p 0.02( 0.03%)d85.84( 98.82%) f 0.00( 0.00%) 153. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 0.22%)d10.78( 2.34%) f99.99( 97.44%) 154. (0.00000) RY*(21) C 4 s( 0.07%)p 1.64( 0.12%)d39.64( 2.84%) f99.99( 96.97%) 155. (0.00000) RY*(22) C 4 s( 0.00%)p 1.00( 0.36%)d 5.59( 2.02%) f99.99( 97.62%) 156. (0.00000) RY*(23) C 4 s( 0.00%)p 1.00( 0.19%)d40.49( 7.76%) f99.99( 92.04%) 157. (0.00000) RY*(24) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.09%) f99.99( 99.91%) 158. (0.00001) RY*(25) C 4 s( 0.12%)p 2.23( 0.26%)d16.33( 1.92%) f99.99( 97.70%) 159. (0.00000) RY*(26) C 4 s( 0.00%)p 1.00( 0.05%)d99.99( 8.08%) f99.99( 91.87%) 160. (0.02039) RY*( 1) C 5 s( 28.52%)p 2.48( 70.83%)d 0.01( 0.40%) f 0.01( 0.24%) 0.0000 0.0708 0.5290 0.0147 0.0129 0.0000 -0.0000 0.0000 0.1266 -0.8317 0.0255 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0015 -0.0550 0.0008 -0.0318 0.0000 0.0000 0.0299 0.0000 -0.0000 0.0000 0.0386 161. (0.00253) RY*( 2) C 5 s( 68.02%)p 0.46( 31.17%)d 0.01( 0.80%) f 0.00( 0.01%) 0.0000 0.0161 0.8115 -0.1453 0.0170 -0.0000 0.0000 -0.0000 0.1245 0.5423 0.0465 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 -0.0685 0.0206 -0.0396 -0.0000 -0.0000 0.0059 -0.0000 0.0000 -0.0000 0.0077 162. (0.00199) RY*( 3) C 5 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0259 0.8868 -0.0258 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.4292 -0.0582 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0618 -0.0000 -0.0000 0.0000 -0.1447 -0.0000 163. (0.00199) RY*( 4) C 5 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0259 0.8868 -0.0258 0.0000 0.0000 0.0000 0.0000 -0.4292 -0.0582 -0.0000 0.0000 -0.0000 0.0000 -0.0766 -0.0000 -0.0000 -0.1375 0.0000 -0.0000 -0.0000 164. (0.00081) RY*( 5) C 5 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0344 0.4549 0.1870 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8005 0.2148 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1002 0.0000 0.0000 0.0000 0.2448 0.0000 165. (0.00081) RY*( 6) C 5 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0344 0.4549 0.1870 -0.0000 -0.0000 0.0000 0.0000 0.8005 0.2148 0.0000 -0.0000 0.0000 -0.0000 0.1321 0.0000 0.0000 0.2291 0.0000 0.0000 0.0000 166. (0.00009) RY*( 7) C 5 s( 75.15%)p 0.11( 7.92%)d 0.22( 16.74%) f 0.00( 0.19%) 167. (0.00008) RY*( 8) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00( 95.95%) f 0.04( 4.05%) 168. (0.00006) RY*( 9) C 5 s( 26.75%)p 0.58( 15.58%)d 2.13( 56.89%) f 0.03( 0.77%) 169. (0.00003) RY*(10) C 5 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 170. (0.00003) RY*(11) C 5 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 171. (0.00003) RY*(12) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.91%) f 0.00( 0.09%) 172. (0.00000) RY*(13) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 173. (0.00001) RY*(14) C 5 s( 1.29%)p59.25( 76.69%)d17.00( 22.01%) f 0.00( 0.00%) 174. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 175. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 176. (0.00001) RY*(17) C 5 s( 1.13%)p 0.12( 0.13%)d87.30( 98.72%) f 0.02( 0.02%) 177. (0.00000) RY*(18) C 5 s( 95.12%)p 0.00( 0.10%)d 0.05( 4.78%) f 0.00( 0.00%) 178. (0.00001) RY*(19) C 5 s( 1.15%)p 0.02( 0.03%)d85.84( 98.82%) f 0.00( 0.00%) 179. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 0.22%)d10.78( 2.34%) f99.99( 97.44%) 180. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 0.36%)d 5.59( 2.02%) f99.99( 97.62%) 181. (0.00000) RY*(22) C 5 s( 0.07%)p 1.64( 0.12%)d39.64( 2.84%) f99.99( 96.97%) 182. (0.00000) RY*(23) C 5 s( 0.00%)p 1.00( 0.19%)d40.49( 7.76%) f99.99( 92.04%) 183. (0.00000) RY*(24) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.09%) f99.99( 99.91%) 184. (0.00000) RY*(25) C 5 s( 0.00%)p 1.00( 0.05%)d99.99( 8.08%) f99.99( 91.87%) 185. (0.00001) RY*(26) C 5 s( 0.12%)p 2.23( 0.26%)d16.33( 1.92%) f99.99( 97.70%) 186. (0.02039) RY*( 1) C 6 s( 28.52%)p 2.48( 70.83%)d 0.01( 0.40%) f 0.01( 0.24%) 0.0000 0.0708 0.5290 0.0147 0.0129 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1266 -0.8317 0.0255 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0017 0.0635 -0.0488 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 187. (0.00253) RY*( 2) C 6 s( 68.02%)p 0.46( 31.17%)d 0.01( 0.80%) f 0.00( 0.01%) 0.0000 0.0161 0.8115 -0.1453 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1245 0.5423 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0413 0.0792 -0.0097 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 188. (0.00199) RY*( 3) C 6 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.8868 -0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4292 -0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1556 0.0000 0.0000 0.0000 -0.0236 189. (0.00199) RY*( 4) C 6 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.8868 -0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4292 -0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1556 0.0000 0.0000 0.0000 0.0236 0.0000 190. (0.00081) RY*( 5) C 6 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0344 0.4549 0.1870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8005 0.2148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2621 0.0000 0.0000 0.0000 -0.0358 0.0000 191. (0.00081) RY*( 6) C 6 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0344 0.4549 0.1870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8005 0.2148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2621 0.0000 0.0000 0.0000 0.0358 192. (0.00009) RY*( 7) C 6 s( 75.15%)p 0.11( 7.92%)d 0.22( 16.74%) f 0.00( 0.19%) 193. (0.00008) RY*( 8) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00( 95.95%) f 0.04( 4.05%) 194. (0.00006) RY*( 9) C 6 s( 26.75%)p 0.58( 15.58%)d 2.13( 56.89%) f 0.03( 0.77%) 195. (0.00003) RY*(10) C 6 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 196. (0.00003) RY*(11) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.91%) f 0.00( 0.09%) 197. (0.00003) RY*(12) C 6 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 198. (0.00000) RY*(13) C 6 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 199. (0.00001) RY*(14) C 6 s( 1.29%)p59.58( 76.87%)d16.93( 21.84%) f 0.00( 0.00%) 200. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 201. (0.00000) RY*(16) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) f 0.00( 0.00%) 202. (0.00000) RY*(17) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 203. (0.00000) RY*(18) C 6 s( 95.13%)p 0.00( 0.10%)d 0.05( 4.77%) f 0.00( 0.00%) 204. (0.00001) RY*(19) C 6 s( 2.27%)p 0.01( 0.02%)d43.00( 97.71%) f 0.00( 0.00%) 205. (0.00001) RY*(20) C 6 s( 0.19%)p 1.80( 0.35%)d 3.76( 0.72%) f99.99( 98.74%) 206. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 0.04%)d99.99( 9.72%) f99.99( 90.24%) 207. (0.00000) RY*(22) C 6 s( 0.00%)p 1.00( 0.04%)d99.99( 9.72%) f99.99( 90.24%) 208. (0.00000) RY*(23) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00( 4.05%) f23.67( 95.95%) 209. (0.00000) RY*(24) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.09%) f99.99( 99.91%) 210. (0.00000) RY*(25) C 6 s( 0.00%)p 1.00( 0.37%)d 1.03( 0.38%) f99.99( 99.24%) 211. (0.00000) RY*(26) C 6 s( 0.00%)p 1.00( 0.37%)d 1.03( 0.38%) f99.99( 99.24%) 212. (0.02039) RY*( 1) C 7 s( 28.52%)p 2.48( 70.83%)d 0.01( 0.40%) f 0.01( 0.24%) 0.0000 0.0708 0.5290 0.0147 0.0129 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.1266 0.8317 -0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0017 0.0635 0.0488 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 213. (0.00253) RY*( 2) C 7 s( 68.02%)p 0.46( 31.17%)d 0.01( 0.80%) f 0.00( 0.01%) 0.0000 0.0161 0.8115 -0.1453 0.0170 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.1245 -0.5423 -0.0465 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0413 0.0792 0.0097 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 214. (0.00199) RY*( 3) C 7 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0259 0.8868 -0.0258 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4292 0.0582 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1556 -0.0000 0.0000 0.0000 -0.0236 215. (0.00199) RY*( 4) C 7 s( 0.00%)p 1.00( 78.77%)d 0.24( 18.76%) f 0.03( 2.48%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0259 0.8868 -0.0258 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4292 0.0582 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1556 -0.0000 -0.0000 0.0000 0.0236 0.0000 216. (0.00081) RY*( 5) C 7 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0344 -0.4549 -0.1870 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8005 0.2148 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.2621 -0.0000 -0.0000 0.0000 0.0358 0.0000 217. (0.00081) RY*( 6) C 7 s( 0.00%)p 1.00( 24.31%)d 2.83( 68.70%) f 0.29( 7.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0344 -0.4549 -0.1870 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8005 0.2148 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.2621 0.0000 0.0000 -0.0000 -0.0358 218. (0.00009) RY*( 7) C 7 s( 75.15%)p 0.11( 7.92%)d 0.22( 16.74%) f 0.00( 0.19%) 219. (0.00008) RY*( 8) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00( 95.95%) f 0.04( 4.05%) 220. (0.00006) RY*( 9) C 7 s( 26.75%)p 0.58( 15.58%)d 2.13( 56.89%) f 0.03( 0.77%) 221. (0.00003) RY*(10) C 7 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 222. (0.00003) RY*(11) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.91%) f 0.00( 0.09%) 223. (0.00003) RY*(12) C 7 s( 0.00%)p 1.00( 78.06%)d 0.27( 20.90%) f 0.01( 1.04%) 224. (0.00000) RY*(13) C 7 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 225. (0.00001) RY*(14) C 7 s( 1.29%)p59.58( 76.87%)d16.93( 21.84%) f 0.00( 0.00%) 226. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) f 0.00( 0.00%) 227. (0.00000) RY*(16) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) f 0.00( 0.00%) 228. (0.00000) RY*(17) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 229. (0.00000) RY*(18) C 7 s( 95.13%)p 0.00( 0.10%)d 0.05( 4.77%) f 0.00( 0.00%) 230. (0.00001) RY*(19) C 7 s( 2.27%)p 0.01( 0.02%)d43.00( 97.71%) f 0.00( 0.00%) 231. (0.00001) RY*(20) C 7 s( 0.19%)p 1.80( 0.35%)d 3.76( 0.72%) f99.99( 98.74%) 232. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 0.04%)d99.99( 9.72%) f99.99( 90.24%) 233. (0.00000) RY*(22) C 7 s( 0.00%)p 1.00( 0.04%)d99.99( 9.72%) f99.99( 90.24%) 234. (0.00000) RY*(23) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00( 4.05%) f23.67( 95.95%) 235. (0.00000) RY*(24) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.09%) f99.99( 99.91%) 236. (0.00000) RY*(25) C 7 s( 0.00%)p 1.00( 0.37%)d 1.03( 0.38%) f99.99( 99.24%) 237. (0.00000) RY*(26) C 7 s( 0.00%)p 1.00( 0.37%)d 1.03( 0.38%) f99.99( 99.24%) 238. (0.00294) RY*( 1) O 8 s( 84.22%)p 0.12( 9.90%)d 0.07( 5.61%) f 0.00( 0.28%) -0.0000 0.0037 0.9174 -0.0213 0.0031 -0.0377 0.2609 0.1717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2038 0.0231 0.1177 -0.0133 0.0000 -0.0322 0.0000 0.0000 0.0000 0.0415 0.0000 239. (0.00060) RY*( 2) O 8 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 0.0000 0.2869 0.1290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0000 0.0293 240. (0.00060) RY*( 3) O 8 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 0.2869 0.1290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0238 0.0000 0.0000 0.0000 241. (0.00022) RY*( 4) O 8 s( 0.30%)p99.99( 63.66%)d99.99( 35.37%) f 2.18( 0.66%) 0.0000 0.0302 0.0396 -0.0201 -0.0125 -0.0493 -0.7857 0.1298 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5150 -0.0062 0.2974 0.0036 -0.0000 -0.0499 -0.0000 -0.0000 -0.0000 0.0644 -0.0000 242. (0.00006) RY*( 5) O 8 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 243. (0.00006) RY*( 6) O 8 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 244. (0.00002) RY*( 7) O 8 s( 12.05%)p 6.52( 78.56%)d 0.75( 9.04%) f 0.03( 0.34%) 245. (0.00001) RY*( 8) O 8 s( 10.33%)p 2.45( 25.31%)d 5.92( 61.20%) f 0.31( 3.16%) 246. (0.00000) RY*( 9) O 8 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 247. (0.00000) RY*(10) O 8 s( 89.72%)p 0.11( 10.20%)d 0.00( 0.07%) f 0.00( 0.00%) 248. (0.00000) RY*(11) O 8 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 249. (0.00000) RY*(12) O 8 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 250. (0.00000) RY*(13) O 8 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 251. (0.00001) RY*(14) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 252. (0.00000) RY*(15) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 253. (0.00000) RY*(16) O 8 s( 99.42%)p 0.00( 0.40%)d 0.00( 0.18%) f 0.00( 0.00%) 254. (0.00000) RY*(17) O 8 s( 0.33%)p 6.05( 1.97%)d99.99( 97.70%) f 0.00( 0.00%) 255. (0.00001) RY*(18) O 8 s( 3.55%)p 2.86( 10.17%)d24.29( 86.27%) f 0.00( 0.00%) 256. (0.00000) RY*(19) O 8 s( 0.05%)p 0.13( 0.01%)d99.99( 99.94%) f 0.05( 0.00%) 257. (0.00000) RY*(20) O 8 s( 0.00%)p 1.00( 0.10%)d 1.48( 0.14%) f99.99( 99.76%) 258. (0.00000) RY*(21) O 8 s( 0.03%)p 0.40( 0.01%)d21.80( 0.58%) f99.99( 99.39%) 259. (0.00000) RY*(22) O 8 s( 0.00%)p 1.00( 0.01%)d 1.18( 0.02%) f99.99( 99.97%) 260. (0.00000) RY*(23) O 8 s( 0.00%)p 1.00( 0.15%)d 1.36( 0.20%) f99.99( 99.65%) 261. (0.00000) RY*(24) O 8 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 262. (0.00000) RY*(25) O 8 s( 0.09%)p 6.31( 0.59%)d33.98( 3.17%) f99.99( 96.15%) 263. (0.00000) RY*(26) O 8 s( 0.00%)p 1.00( 0.23%)d 1.42( 0.33%) f99.99( 99.44%) 264. (0.00294) RY*( 1) O 9 s( 84.22%)p 0.12( 9.90%)d 0.07( 5.61%) f 0.00( 0.28%) -0.0000 0.0037 0.9174 -0.0213 0.0031 -0.0000 0.0000 0.0000 0.0377 -0.2609 -0.1717 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2038 -0.0231 0.1177 -0.0133 0.0000 -0.0000 0.0322 0.0000 0.0000 -0.0000 0.0415 265. (0.00060) RY*( 2) O 9 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2869 -0.1290 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0073 -0.0000 0.0000 0.0000 -0.0293 -0.0000 266. (0.00060) RY*( 3) O 9 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 0.0000 0.0000 -0.2869 -0.1290 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 -0.0238 0.0000 0.0000 0.0000 267. (0.00022) RY*( 4) O 9 s( 0.30%)p99.99( 63.66%)d99.99( 35.37%) f 2.18( 0.66%) -0.0000 0.0302 0.0396 -0.0201 -0.0125 -0.0000 0.0000 0.0000 0.0493 0.7857 -0.1298 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5150 0.0062 0.2974 0.0036 0.0000 -0.0000 0.0499 0.0000 0.0000 -0.0000 0.0644 268. (0.00006) RY*( 5) O 9 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 269. (0.00006) RY*( 6) O 9 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 270. (0.00002) RY*( 7) O 9 s( 12.05%)p 6.52( 78.56%)d 0.75( 9.04%) f 0.03( 0.34%) 271. (0.00001) RY*( 8) O 9 s( 10.33%)p 2.45( 25.31%)d 5.92( 61.20%) f 0.31( 3.16%) 272. (0.00000) RY*( 9) O 9 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 273. (0.00000) RY*(10) O 9 s( 99.42%)p 0.00( 0.40%)d 0.00( 0.18%) f 0.00( 0.00%) 274. (0.00000) RY*(11) O 9 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 275. (0.00001) RY*(12) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 276. (0.00000) RY*(13) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 277. (0.00000) RY*(14) O 9 s( 89.72%)p 0.11( 10.20%)d 0.00( 0.07%) f 0.00( 0.00%) 278. (0.00000) RY*(15) O 9 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 279. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 280. (0.00000) RY*(17) O 9 s( 0.33%)p 6.05( 1.97%)d99.99( 97.70%) f 0.00( 0.00%) 281. (0.00001) RY*(18) O 9 s( 3.55%)p 2.86( 10.17%)d24.29( 86.27%) f 0.00( 0.00%) 282. (0.00000) RY*(19) O 9 s( 0.05%)p 0.13( 0.01%)d99.99( 99.94%) f 0.05( 0.00%) 283. (0.00000) RY*(20) O 9 s( 0.00%)p 1.00( 0.10%)d 1.48( 0.14%) f99.99( 99.76%) 284. (0.00000) RY*(21) O 9 s( 0.00%)p 1.00( 0.01%)d 1.18( 0.02%) f99.99( 99.97%) 285. (0.00000) RY*(22) O 9 s( 0.03%)p 0.40( 0.01%)d21.80( 0.58%) f99.99( 99.39%) 286. (0.00000) RY*(23) O 9 s( 0.00%)p 1.00( 0.15%)d 1.36( 0.20%) f99.99( 99.65%) 287. (0.00000) RY*(24) O 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 288. (0.00000) RY*(25) O 9 s( 0.00%)p 1.00( 0.23%)d 1.42( 0.33%) f99.99( 99.44%) 289. (0.00000) RY*(26) O 9 s( 0.09%)p 6.31( 0.59%)d33.98( 3.17%) f99.99( 96.15%) 290. (0.00294) RY*( 1) O 10 s( 84.22%)p 0.12( 9.90%)d 0.07( 5.61%) f 0.00( 0.28%) -0.0000 0.0037 0.9174 -0.0213 0.0031 0.0377 -0.2609 -0.1717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2038 0.0231 0.1177 -0.0133 0.0000 0.0322 0.0000 0.0000 0.0000 -0.0415 0.0000 291. (0.00060) RY*( 2) O 10 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 0.0000 -0.2869 -0.1290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0000 0.0293 292. (0.00060) RY*( 3) O 10 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 -0.2869 -0.1290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0238 0.0000 0.0000 0.0000 293. (0.00022) RY*( 4) O 10 s( 0.30%)p99.99( 63.66%)d99.99( 35.37%) f 2.18( 0.66%) -0.0000 0.0302 0.0396 -0.0201 -0.0125 0.0493 0.7857 -0.1298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5150 -0.0062 0.2974 0.0036 0.0000 0.0499 0.0000 0.0000 0.0000 -0.0644 0.0000 294. (0.00006) RY*( 5) O 10 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 295. (0.00006) RY*( 6) O 10 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 296. (0.00002) RY*( 7) O 10 s( 12.05%)p 6.52( 78.56%)d 0.75( 9.04%) f 0.03( 0.34%) 297. (0.00001) RY*( 8) O 10 s( 10.33%)p 2.45( 25.31%)d 5.92( 61.20%) f 0.31( 3.16%) 298. (0.00000) RY*( 9) O 10 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 299. (0.00000) RY*(10) O 10 s( 89.72%)p 0.11( 10.20%)d 0.00( 0.07%) f 0.00( 0.00%) 300. (0.00000) RY*(11) O 10 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 301. (0.00000) RY*(12) O 10 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 302. (0.00000) RY*(13) O 10 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 303. (0.00001) RY*(14) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 304. (0.00000) RY*(15) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 305. (0.00000) RY*(16) O 10 s( 99.42%)p 0.00( 0.40%)d 0.00( 0.18%) f 0.00( 0.00%) 306. (0.00000) RY*(17) O 10 s( 0.33%)p 6.05( 1.97%)d99.99( 97.70%) f 0.00( 0.00%) 307. (0.00001) RY*(18) O 10 s( 3.55%)p 2.86( 10.17%)d24.29( 86.27%) f 0.00( 0.00%) 308. (0.00000) RY*(19) O 10 s( 0.05%)p 0.13( 0.01%)d99.99( 99.94%) f 0.05( 0.00%) 309. (0.00000) RY*(20) O 10 s( 0.00%)p 1.00( 0.10%)d 1.48( 0.14%) f99.99( 99.76%) 310. (0.00000) RY*(21) O 10 s( 0.03%)p 0.40( 0.01%)d21.80( 0.58%) f99.99( 99.39%) 311. (0.00000) RY*(22) O 10 s( 0.00%)p 1.00( 0.01%)d 1.18( 0.02%) f99.99( 99.97%) 312. (0.00000) RY*(23) O 10 s( 0.00%)p 1.00( 0.15%)d 1.36( 0.20%) f99.99( 99.65%) 313. (0.00000) RY*(24) O 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 314. (0.00000) RY*(25) O 10 s( 0.09%)p 6.31( 0.59%)d33.98( 3.17%) f99.99( 96.15%) 315. (0.00000) RY*(26) O 10 s( 0.00%)p 1.00( 0.23%)d 1.42( 0.33%) f99.99( 99.44%) 316. (0.00294) RY*( 1) O 11 s( 84.22%)p 0.12( 9.90%)d 0.07( 5.61%) f 0.00( 0.28%) -0.0000 0.0037 0.9174 -0.0213 0.0031 -0.0000 0.0000 0.0000 -0.0377 0.2609 0.1717 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2038 -0.0231 0.1177 -0.0133 0.0000 -0.0000 -0.0322 0.0000 0.0000 -0.0000 -0.0415 317. (0.00060) RY*( 2) O 11 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0265 0.9136 -0.2545 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.2869 0.1290 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0073 0.0000 0.0000 0.0000 -0.0293 0.0000 318. (0.00060) RY*( 3) O 11 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 0.0000 0.0000 0.2869 0.1290 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 -0.0238 0.0000 0.0000 0.0000 319. (0.00022) RY*( 4) O 11 s( 0.30%)p99.99( 63.66%)d99.99( 35.37%) f 2.18( 0.66%) 0.0000 0.0302 0.0396 -0.0201 -0.0125 -0.0000 0.0000 0.0000 -0.0493 -0.7857 0.1298 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5150 0.0062 0.2974 0.0036 -0.0000 -0.0000 -0.0499 -0.0000 -0.0000 -0.0000 -0.0644 320. (0.00006) RY*( 5) O 11 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 321. (0.00006) RY*( 6) O 11 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 322. (0.00002) RY*( 7) O 11 s( 12.05%)p 6.52( 78.56%)d 0.75( 9.04%) f 0.03( 0.34%) 323. (0.00001) RY*( 8) O 11 s( 10.33%)p 2.45( 25.31%)d 5.92( 61.20%) f 0.31( 3.16%) 324. (0.00000) RY*( 9) O 11 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 325. (0.00000) RY*(10) O 11 s( 99.42%)p 0.00( 0.40%)d 0.00( 0.18%) f 0.00( 0.00%) 326. (0.00000) RY*(11) O 11 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 327. (0.00001) RY*(12) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 328. (0.00000) RY*(13) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 329. (0.00000) RY*(14) O 11 s( 89.72%)p 0.11( 10.20%)d 0.00( 0.07%) f 0.00( 0.00%) 330. (0.00000) RY*(15) O 11 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 331. (0.00000) RY*(16) O 11 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 332. (0.00000) RY*(17) O 11 s( 0.33%)p 6.05( 1.97%)d99.99( 97.70%) f 0.00( 0.00%) 333. (0.00001) RY*(18) O 11 s( 3.55%)p 2.86( 10.17%)d24.29( 86.27%) f 0.00( 0.00%) 334. (0.00000) RY*(19) O 11 s( 0.05%)p 0.13( 0.01%)d99.99( 99.94%) f 0.05( 0.00%) 335. (0.00000) RY*(20) O 11 s( 0.00%)p 1.00( 0.10%)d 1.48( 0.14%) f99.99( 99.76%) 336. (0.00000) RY*(21) O 11 s( 0.00%)p 1.00( 0.01%)d 1.18( 0.02%) f99.99( 99.97%) 337. (0.00000) RY*(22) O 11 s( 0.03%)p 0.40( 0.01%)d21.80( 0.58%) f99.99( 99.39%) 338. (0.00000) RY*(23) O 11 s( 0.00%)p 1.00( 0.15%)d 1.36( 0.20%) f99.99( 99.65%) 339. (0.00000) RY*(24) O 11 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 340. (0.00000) RY*(25) O 11 s( 0.00%)p 1.00( 0.23%)d 1.42( 0.33%) f99.99( 99.44%) 341. (0.00000) RY*(26) O 11 s( 0.09%)p 6.31( 0.59%)d33.98( 3.17%) f99.99( 96.15%) 342. (0.00294) RY*( 1) O 12 s( 84.22%)p 0.12( 9.90%)d 0.07( 5.61%) f 0.00( 0.28%) -0.0000 0.0037 0.9174 -0.0213 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0377 0.2609 0.1717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2354 0.0266 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 343. (0.00060) RY*( 2) O 12 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2869 0.1290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0302 0.0000 0.0000 0.0000 -0.0002 0.0000 344. (0.00060) RY*( 3) O 12 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2869 0.1290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0302 0.0000 0.0000 0.0000 0.0002 345. (0.00022) RY*( 4) O 12 s( 0.30%)p99.99( 63.66%)d99.99( 35.37%) f 2.18( 0.66%) -0.0000 0.0302 0.0396 -0.0201 -0.0125 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0493 -0.7857 0.1298 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5947 -0.0071 0.0815 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 346. (0.00006) RY*( 5) O 12 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 347. (0.00006) RY*( 6) O 12 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 348. (0.00002) RY*( 7) O 12 s( 14.94%)p 5.50( 82.17%)d 0.17( 2.49%) f 0.03( 0.40%) 349. (0.00000) RY*( 8) O 12 s( 88.50%)p 0.13( 11.47%)d 0.00( 0.03%) f 0.00( 0.00%) 350. (0.00001) RY*( 9) O 12 s( 12.39%)p 2.45( 30.36%)d 4.37( 54.12%) f 0.25( 3.13%) 351. (0.00001) RY*(10) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 352. (0.00000) RY*(11) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 353. (0.00000) RY*(12) O 12 s( 99.35%)p 0.01( 0.52%)d 0.00( 0.12%) f 0.00( 0.01%) 354. (0.00000) RY*(13) O 12 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 355. (0.00000) RY*(14) O 12 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 356. (0.00000) RY*(15) O 12 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 357. (0.00001) RY*(16) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 358. (0.00000) RY*(17) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 359. (0.00000) RY*(18) O 12 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 360. (0.00000) RY*(19) O 12 s( 0.28%)p 7.04( 1.94%)d99.99( 97.78%) f 0.00( 0.00%) 361. (0.00000) RY*(20) O 12 s( 0.12%)p 6.57( 0.77%)d30.65( 3.61%) f99.99( 95.50%) 362. (0.00000) RY*(21) O 12 s( 0.00%)p 1.00( 0.24%)d 1.41( 0.34%) f99.99( 99.41%) 363. (0.00000) RY*(22) O 12 s( 0.00%)p 1.00( 0.24%)d 1.41( 0.34%) f99.99( 99.41%) 364. (0.00000) RY*(23) O 12 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 365. (0.00000) RY*(24) O 12 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 366. (0.00000) RY*(25) O 12 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 367. (0.00000) RY*(26) O 12 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 368. (0.00294) RY*( 1) O 13 s( 84.22%)p 0.12( 9.90%)d 0.07( 5.61%) f 0.00( 0.28%) 0.0000 0.0037 0.9174 -0.0213 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0377 -0.2609 -0.1717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2354 0.0266 -0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 369. (0.00060) RY*( 2) O 13 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2869 -0.1290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0302 0.0000 0.0000 0.0000 -0.0002 0.0000 370. (0.00060) RY*( 3) O 13 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.89%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9136 -0.2545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2869 -0.1290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0302 0.0000 0.0000 0.0000 0.0002 371. (0.00022) RY*( 4) O 13 s( 0.30%)p99.99( 63.66%)d99.99( 35.37%) f 2.18( 0.66%) 0.0000 0.0302 0.0396 -0.0201 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.7857 -0.1298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5947 -0.0071 -0.0815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 372. (0.00006) RY*( 5) O 13 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 373. (0.00006) RY*( 6) O 13 s( 0.00%)p 1.00( 8.54%)d10.66( 90.99%) f 0.06( 0.47%) 374. (0.00002) RY*( 7) O 13 s( 14.94%)p 5.50( 82.17%)d 0.17( 2.49%) f 0.03( 0.40%) 375. (0.00000) RY*( 8) O 13 s( 88.50%)p 0.13( 11.47%)d 0.00( 0.03%) f 0.00( 0.00%) 376. (0.00001) RY*( 9) O 13 s( 12.39%)p 2.45( 30.36%)d 4.37( 54.12%) f 0.25( 3.13%) 377. (0.00001) RY*(10) O 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 378. (0.00000) RY*(11) O 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 379. (0.00000) RY*(12) O 13 s( 99.35%)p 0.01( 0.52%)d 0.00( 0.12%) f 0.00( 0.01%) 380. (0.00000) RY*(13) O 13 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 381. (0.00000) RY*(14) O 13 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 382. (0.00000) RY*(15) O 13 s( 0.00%)p 1.00( 2.10%)d46.51( 97.90%) 383. (0.00001) RY*(16) O 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 384. (0.00000) RY*(17) O 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 385. (0.00000) RY*(18) O 13 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 386. (0.00000) RY*(19) O 13 s( 0.28%)p 7.04( 1.94%)d99.99( 97.78%) f 0.00( 0.00%) 387. (0.00000) RY*(20) O 13 s( 0.12%)p 6.57( 0.77%)d30.65( 3.61%) f99.99( 95.50%) 388. (0.00000) RY*(21) O 13 s( 0.00%)p 1.00( 0.24%)d 1.41( 0.34%) f99.99( 99.41%) 389. (0.00000) RY*(22) O 13 s( 0.00%)p 1.00( 0.24%)d 1.41( 0.34%) f99.99( 99.41%) 390. (0.00000) RY*(23) O 13 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 391. (0.00000) RY*(24) O 13 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 392. (0.00000) RY*(25) O 13 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 393. (0.00000) RY*(26) O 13 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 394. (0.05329) BD*( 1)Cr 1 - C 2 ( 62.96%) 0.7935*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 0.0001 -0.0010 0.7070 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4972 0.0523 -0.0042 -0.0001 -0.2871 -0.0302 0.0024 0.0000 -0.0000 -0.0061 -0.0000 -0.0000 0.0000 0.0079 -0.0000 ( 37.04%) -0.6086* C 2 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 -0.5639 0.0211 0.0067 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0011 0.0128 0.0006 -0.0074 0.0000 0.0083 0.0000 -0.0000 0.0000 -0.0107 -0.0000 395. (0.05329) BD*( 1)Cr 1 - C 3 ( 62.96%) 0.7935*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0010 -0.7070 0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.4972 -0.0523 0.0042 0.0001 -0.2871 -0.0302 0.0024 0.0000 -0.0000 0.0000 0.0061 -0.0000 0.0000 -0.0000 0.0079 ( 37.04%) -0.6086* C 3 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 0.0000 0.0000 -0.0000 0.5639 -0.0211 -0.0067 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0011 -0.0128 0.0006 -0.0074 0.0000 0.0000 -0.0083 -0.0000 0.0000 0.0000 -0.0107 396. (0.05329) BD*( 1)Cr 1 - C 4 ( 62.96%) 0.7935*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 -0.0001 0.0010 -0.7070 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4972 0.0523 -0.0042 -0.0001 -0.2871 -0.0302 0.0024 0.0000 -0.0000 0.0061 -0.0000 -0.0000 0.0000 -0.0079 -0.0000 ( 37.04%) -0.6086* C 4 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 0.5639 -0.0211 -0.0067 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0128 0.0006 -0.0074 0.0000 -0.0083 0.0000 -0.0000 0.0000 0.0107 -0.0000 397. (0.05329) BD*( 1)Cr 1 - C 5 ( 62.96%) 0.7935*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0010 0.7070 -0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4972 -0.0523 0.0042 0.0001 -0.2871 -0.0302 0.0024 0.0000 -0.0000 0.0000 -0.0061 -0.0000 0.0000 -0.0000 -0.0079 ( 37.04%) -0.6086* C 5 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 0.0000 0.0000 -0.0000 -0.5639 0.0211 0.0067 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0011 -0.0128 0.0006 -0.0074 0.0000 0.0000 0.0083 0.0000 0.0000 0.0000 0.0107 398. (0.05329) BD*( 1)Cr 1 - C 6 ( 62.96%) 0.7935*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0010 0.7070 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5742 0.0603 -0.0049 -0.0001 0.0099 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 ( 37.04%) -0.6086* C 6 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5639 0.0211 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0148 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 399. (0.05329) BD*( 1)Cr 1 - C 7 ( 62.96%) 0.7935*Cr 1 s( 16.67%)p 3.00( 49.99%)d 2.00( 33.33%) f 0.00( 0.01%) -0.0000 0.0000 -0.0032 0.4082 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0010 -0.7070 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5742 0.0603 -0.0049 -0.0001 -0.0099 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 ( 37.04%) -0.6086* C 7 s( 68.11%)p 0.47( 31.85%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0011 0.8235 0.0544 0.0020 -0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5639 -0.0211 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0012 0.0148 0.0135 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 400. (0.00773) BD*( 1) C 2 - O 8 ( 69.91%) 0.8361* C 2 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 0.8060 0.0592 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.0158 -0.0134 0.0091 -0.0000 -0.0089 -0.0000 0.0000 0.0000 0.0114 0.0000 ( 30.09%) -0.5485* O 8 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 -0.7079 0.0075 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0718 0.0012 -0.0415 -0.0007 0.0000 0.0078 0.0000 0.0000 0.0000 -0.0100 0.0000 401. (0.11058) BD*( 2) C 2 - O 8 ( 75.23%) 0.8673* C 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 -0.0022 ( 24.77%) -0.4977* O 8 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0149 402. (0.11058) BD*( 3) C 2 - O 8 ( 75.23%) 0.8673* C 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 ( 24.77%) -0.4977* O 8 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 0.0122 0.0000 0.0000 0.0000 403. (0.00773) BD*( 1) C 3 - O 9 ( 69.91%) 0.8361* C 3 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 0.0000 -0.0000 0.0000 -0.8060 -0.0592 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0232 0.0158 -0.0134 0.0091 -0.0000 -0.0000 0.0089 0.0000 0.0000 0.0000 0.0114 ( 30.09%) -0.5485* O 9 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 -0.0000 0.0000 0.0000 0.7079 -0.0075 -0.0050 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0718 -0.0012 -0.0415 -0.0007 0.0000 -0.0000 -0.0078 0.0000 0.0000 -0.0000 -0.0100 404. (0.11058) BD*( 2) C 3 - O 9 ( 75.23%) 0.8673* C 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0022 0.0000 ( 24.77%) -0.4977* O 9 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 -0.0149 0.0000 405. (0.11058) BD*( 3) C 3 - O 9 ( 75.23%) 0.8673* C 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0022 0.0000 0.0000 0.0000 ( 24.77%) -0.4977* O 9 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0000 406. (0.00773) BD*( 1) C 4 - O 10 ( 69.91%) 0.8361* C 4 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 -0.8060 -0.0592 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0232 -0.0158 -0.0134 0.0091 -0.0000 0.0089 -0.0000 0.0000 0.0000 -0.0114 0.0000 ( 30.09%) -0.5485* O 10 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 0.7079 -0.0075 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0718 0.0012 -0.0415 -0.0007 0.0000 -0.0078 0.0000 0.0000 0.0000 0.0100 0.0000 407. (0.11058) BD*( 2) C 4 - O 10 ( 75.23%) 0.8673* C 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 -0.0022 ( 24.77%) -0.4977* O 10 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0149 408. (0.11058) BD*( 3) C 4 - O 10 ( 75.23%) 0.8673* C 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 ( 24.77%) -0.4977* O 10 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 0.0122 0.0000 0.0000 0.0000 409. (0.00773) BD*( 1) C 5 - O 11 ( 69.91%) 0.8361* C 5 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 -0.0000 -0.0000 0.0000 0.8060 0.0592 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.0158 -0.0134 0.0091 -0.0000 -0.0000 -0.0089 -0.0000 0.0000 -0.0000 -0.0114 ( 30.09%) -0.5485* O 11 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 -0.0000 0.0000 0.0000 -0.7079 0.0075 0.0050 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0718 -0.0012 -0.0415 -0.0007 0.0000 -0.0000 0.0078 0.0000 0.0000 -0.0000 0.0100 410. (0.11058) BD*( 2) C 5 - O 11 ( 75.23%) 0.8673* C 5 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0022 0.0000 ( 24.77%) -0.4977* O 11 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 -0.0149 0.0000 411. (0.11058) BD*( 3) C 5 - O 11 ( 75.23%) 0.8673* C 5 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0022 0.0000 0.0000 0.0000 ( 24.77%) -0.4977* O 11 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0000 412. (0.00773) BD*( 1) C 6 - O 12 ( 69.91%) 0.8361* C 6 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8060 0.0592 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0268 -0.0182 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 30.09%) -0.5485* O 12 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7079 0.0075 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0829 0.0013 -0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 413. (0.11058) BD*( 2) C 6 - O 12 ( 75.23%) 0.8673* C 6 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 -0.0005 0.0000 ( 24.77%) -0.4977* O 12 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 -0.0000 0.0000 414. (0.11058) BD*( 3) C 6 - O 12 ( 75.23%) 0.8673* C 6 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0442 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 0.0005 ( 24.77%) -0.4977* O 12 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 0.0000 415. (0.00773) BD*( 1) C 7 - O 13 ( 69.91%) 0.8361* C 7 s( 34.56%)p 1.89( 65.31%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0003 0.5624 -0.1714 -0.0016 0.0015 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.8060 -0.0592 -0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0268 -0.0182 -0.0145 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 ( 30.09%) -0.5485* O 13 s( 49.18%)p 1.02( 50.11%)d 0.01( 0.69%) f 0.00( 0.02%) 0.0000 0.7012 -0.0131 -0.0017 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7079 -0.0075 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0829 0.0013 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 416. (0.11058) BD*( 2) C 7 - O 13 ( 75.23%) 0.8673* C 7 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 -0.0005 0.0000 ( 24.77%) -0.4977* O 13 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 -0.0000 0.0000 417. (0.11058) BD*( 3) C 7 - O 13 ( 75.23%) 0.8673* C 7 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0070 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0442 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 0.0005 ( 24.77%) -0.4977* O 13 s( 0.00%)p 1.00( 99.49%)d 0.00( 0.49%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0074 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0698 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 8. BD ( 2) C 2 - O 8 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 9. BD ( 3) C 2 - O 8 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 2) C 3 - O 9 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 12. BD ( 3) C 3 - O 9 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 2) C 4 - O 10 90.0 180.0 90.0 90.0 90.0 90.0 90.0 90.0 15. BD ( 3) C 4 - O 10 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 17. BD ( 2) C 5 - O 11 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 18. BD ( 3) C 5 - O 11 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 20. BD ( 2) C 6 - O 12 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 21. BD ( 3) C 6 - O 12 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 23. BD ( 2) C 7 - O 13 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 24. BD ( 3) C 7 - O 13 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 49. LP ( 1) O 8 -- -- 90.0 0.0 -- -- -- -- 50. LP ( 1) O 9 -- -- 90.0 270.0 -- -- -- -- 51. LP ( 1) O 10 -- -- 90.0 180.0 -- -- -- -- 52. LP ( 1) O 11 -- -- 90.0 90.0 -- -- -- -- 53. LP ( 1) O 12 -- -- 0.0 0.0 -- -- -- -- 54. LP ( 1) O 13 -- -- 180.0 0.0 -- -- -- -- 401. BD*( 2) C 2 - O 8 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 402. BD*( 3) C 2 - O 8 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 404. BD*( 2) C 3 - O 9 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 405. BD*( 3) C 3 - O 9 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 407. BD*( 2) C 4 - O 10 90.0 180.0 90.0 90.0 90.0 90.0 90.0 90.0 408. BD*( 3) C 4 - O 10 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 410. BD*( 2) C 5 - O 11 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 411. BD*( 3) C 5 - O 11 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 413. BD*( 2) C 6 - O 12 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 414. BD*( 3) C 6 - O 12 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 416. BD*( 2) C 7 - O 13 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 417. BD*( 3) C 7 - O 13 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cr 1 - C 2 / 83. RY*( 2) C 2 1.06 2.54 0.047 1. BD ( 1)Cr 1 - C 2 /109. RY*( 2) C 3 0.91 2.54 0.044 1. BD ( 1)Cr 1 - C 2 /161. RY*( 2) C 5 0.91 2.54 0.044 1. BD ( 1)Cr 1 - C 2 /187. RY*( 2) C 6 0.91 2.54 0.044 1. BD ( 1)Cr 1 - C 2 /213. RY*( 2) C 7 0.91 2.54 0.044 1. BD ( 1)Cr 1 - C 2 /238. RY*( 1) O 8 3.28 1.68 0.068 1. BD ( 1)Cr 1 - C 2 /241. RY*( 4) O 8 0.54 1.61 0.027 1. BD ( 1)Cr 1 - C 2 /394. BD*( 1)Cr 1 - C 2 2.51 1.03 0.046 1. BD ( 1)Cr 1 - C 2 /395. BD*( 1)Cr 1 - C 3 4.17 1.03 0.059 1. BD ( 1)Cr 1 - C 2 /396. BD*( 1)Cr 1 - C 4 8.11 1.03 0.082 1. BD ( 1)Cr 1 - C 2 /397. BD*( 1)Cr 1 - C 5 4.17 1.03 0.059 1. BD ( 1)Cr 1 - C 2 /398. BD*( 1)Cr 1 - C 6 4.17 1.03 0.059 1. BD ( 1)Cr 1 - C 2 /399. BD*( 1)Cr 1 - C 7 4.17 1.03 0.059 1. BD ( 1)Cr 1 - C 2 /400. BD*( 1) C 2 - O 8 0.62 1.34 0.026 1. BD ( 1)Cr 1 - C 2 /403. BD*( 1) C 3 - O 9 1.14 1.34 0.036 1. BD ( 1)Cr 1 - C 2 /404. BD*( 2) C 3 - O 9 3.22 0.66 0.041 1. BD ( 1)Cr 1 - C 2 /409. BD*( 1) C 5 - O 11 1.14 1.34 0.036 1. BD ( 1)Cr 1 - C 2 /410. BD*( 2) C 5 - O 11 3.22 0.66 0.041 1. BD ( 1)Cr 1 - C 2 /412. BD*( 1) C 6 - O 12 1.14 1.34 0.036 1. BD ( 1)Cr 1 - C 2 /413. BD*( 2) C 6 - O 12 3.22 0.66 0.041 1. BD ( 1)Cr 1 - C 2 /415. BD*( 1) C 7 - O 13 1.14 1.34 0.036 1. BD ( 1)Cr 1 - C 2 /416. BD*( 2) C 7 - O 13 3.22 0.66 0.041 2. BD ( 1)Cr 1 - C 3 / 83. RY*( 2) C 2 0.91 2.54 0.044 2. BD ( 1)Cr 1 - C 3 /109. RY*( 2) C 3 1.06 2.54 0.047 2. BD ( 1)Cr 1 - C 3 /135. RY*( 2) C 4 0.91 2.54 0.044 2. BD ( 1)Cr 1 - C 3 /187. RY*( 2) C 6 0.91 2.54 0.044 2. BD ( 1)Cr 1 - C 3 /213. RY*( 2) C 7 0.91 2.54 0.044 2. BD ( 1)Cr 1 - C 3 /264. RY*( 1) O 9 3.28 1.68 0.068 2. BD ( 1)Cr 1 - C 3 /267. RY*( 4) O 9 0.54 1.61 0.027 2. BD ( 1)Cr 1 - C 3 /394. BD*( 1)Cr 1 - C 2 4.17 1.03 0.059 2. BD ( 1)Cr 1 - C 3 /395. BD*( 1)Cr 1 - C 3 2.51 1.03 0.046 2. BD ( 1)Cr 1 - C 3 /396. BD*( 1)Cr 1 - C 4 4.17 1.03 0.059 2. BD ( 1)Cr 1 - C 3 /397. BD*( 1)Cr 1 - C 5 8.11 1.03 0.082 2. BD ( 1)Cr 1 - C 3 /398. BD*( 1)Cr 1 - C 6 4.17 1.03 0.059 2. BD ( 1)Cr 1 - C 3 /399. BD*( 1)Cr 1 - C 7 4.17 1.03 0.059 2. BD ( 1)Cr 1 - C 3 /400. BD*( 1) C 2 - O 8 1.14 1.34 0.036 2. BD ( 1)Cr 1 - C 3 /401. BD*( 2) C 2 - O 8 3.22 0.66 0.041 2. BD ( 1)Cr 1 - C 3 /403. BD*( 1) C 3 - O 9 0.62 1.34 0.026 2. BD ( 1)Cr 1 - C 3 /406. BD*( 1) C 4 - O 10 1.14 1.34 0.036 2. BD ( 1)Cr 1 - C 3 /407. BD*( 2) C 4 - O 10 3.22 0.66 0.041 2. BD ( 1)Cr 1 - C 3 /412. BD*( 1) C 6 - O 12 1.14 1.34 0.036 2. BD ( 1)Cr 1 - C 3 /414. BD*( 3) C 6 - O 12 3.22 0.66 0.041 2. BD ( 1)Cr 1 - C 3 /415. BD*( 1) C 7 - O 13 1.14 1.34 0.036 2. BD ( 1)Cr 1 - C 3 /417. BD*( 3) C 7 - O 13 3.22 0.66 0.041 3. BD ( 1)Cr 1 - C 4 /109. RY*( 2) C 3 0.91 2.54 0.044 3. BD ( 1)Cr 1 - C 4 /135. RY*( 2) C 4 1.06 2.54 0.047 3. BD ( 1)Cr 1 - C 4 /161. RY*( 2) C 5 0.91 2.54 0.044 3. BD ( 1)Cr 1 - C 4 /187. RY*( 2) C 6 0.91 2.54 0.044 3. BD ( 1)Cr 1 - C 4 /213. RY*( 2) C 7 0.91 2.54 0.044 3. BD ( 1)Cr 1 - C 4 /290. RY*( 1) O 10 3.28 1.68 0.068 3. BD ( 1)Cr 1 - C 4 /293. RY*( 4) O 10 0.54 1.61 0.027 3. BD ( 1)Cr 1 - C 4 /394. BD*( 1)Cr 1 - C 2 8.11 1.03 0.082 3. BD ( 1)Cr 1 - C 4 /395. BD*( 1)Cr 1 - C 3 4.17 1.03 0.059 3. BD ( 1)Cr 1 - C 4 /396. BD*( 1)Cr 1 - C 4 2.51 1.03 0.046 3. BD ( 1)Cr 1 - C 4 /397. BD*( 1)Cr 1 - C 5 4.17 1.03 0.059 3. BD ( 1)Cr 1 - C 4 /398. BD*( 1)Cr 1 - C 6 4.17 1.03 0.059 3. BD ( 1)Cr 1 - C 4 /399. BD*( 1)Cr 1 - C 7 4.17 1.03 0.059 3. BD ( 1)Cr 1 - C 4 /403. BD*( 1) C 3 - O 9 1.14 1.34 0.036 3. BD ( 1)Cr 1 - C 4 /404. BD*( 2) C 3 - O 9 3.22 0.66 0.041 3. BD ( 1)Cr 1 - C 4 /406. BD*( 1) C 4 - O 10 0.62 1.34 0.026 3. BD ( 1)Cr 1 - C 4 /409. BD*( 1) C 5 - O 11 1.14 1.34 0.036 3. BD ( 1)Cr 1 - C 4 /410. BD*( 2) C 5 - O 11 3.22 0.66 0.041 3. BD ( 1)Cr 1 - C 4 /412. BD*( 1) C 6 - O 12 1.14 1.34 0.036 3. BD ( 1)Cr 1 - C 4 /413. BD*( 2) C 6 - O 12 3.22 0.66 0.041 3. BD ( 1)Cr 1 - C 4 /415. BD*( 1) C 7 - O 13 1.14 1.34 0.036 3. BD ( 1)Cr 1 - C 4 /416. BD*( 2) C 7 - O 13 3.22 0.66 0.041 4. BD ( 1)Cr 1 - C 5 / 83. RY*( 2) C 2 0.91 2.54 0.044 4. BD ( 1)Cr 1 - C 5 /135. RY*( 2) C 4 0.91 2.54 0.044 4. BD ( 1)Cr 1 - C 5 /161. RY*( 2) C 5 1.06 2.54 0.047 4. BD ( 1)Cr 1 - C 5 /187. RY*( 2) C 6 0.91 2.54 0.044 4. BD ( 1)Cr 1 - C 5 /213. RY*( 2) C 7 0.91 2.54 0.044 4. BD ( 1)Cr 1 - C 5 /316. RY*( 1) O 11 3.28 1.68 0.068 4. BD ( 1)Cr 1 - C 5 /319. RY*( 4) O 11 0.54 1.61 0.027 4. BD ( 1)Cr 1 - C 5 /394. BD*( 1)Cr 1 - C 2 4.17 1.03 0.059 4. BD ( 1)Cr 1 - C 5 /395. BD*( 1)Cr 1 - C 3 8.11 1.03 0.082 4. BD ( 1)Cr 1 - C 5 /396. BD*( 1)Cr 1 - C 4 4.17 1.03 0.059 4. BD ( 1)Cr 1 - C 5 /397. BD*( 1)Cr 1 - C 5 2.51 1.03 0.046 4. BD ( 1)Cr 1 - C 5 /398. BD*( 1)Cr 1 - C 6 4.17 1.03 0.059 4. BD ( 1)Cr 1 - C 5 /399. BD*( 1)Cr 1 - C 7 4.17 1.03 0.059 4. BD ( 1)Cr 1 - C 5 /400. BD*( 1) C 2 - O 8 1.14 1.34 0.036 4. BD ( 1)Cr 1 - C 5 /401. BD*( 2) C 2 - O 8 3.22 0.66 0.041 4. BD ( 1)Cr 1 - C 5 /406. BD*( 1) C 4 - O 10 1.14 1.34 0.036 4. BD ( 1)Cr 1 - C 5 /407. BD*( 2) C 4 - O 10 3.22 0.66 0.041 4. BD ( 1)Cr 1 - C 5 /409. BD*( 1) C 5 - O 11 0.62 1.34 0.026 4. BD ( 1)Cr 1 - C 5 /412. BD*( 1) C 6 - O 12 1.14 1.34 0.036 4. BD ( 1)Cr 1 - C 5 /414. BD*( 3) C 6 - O 12 3.22 0.66 0.041 4. BD ( 1)Cr 1 - C 5 /415. BD*( 1) C 7 - O 13 1.14 1.34 0.036 4. BD ( 1)Cr 1 - C 5 /417. BD*( 3) C 7 - O 13 3.22 0.66 0.041 5. BD ( 1)Cr 1 - C 6 / 83. RY*( 2) C 2 0.91 2.54 0.044 5. BD ( 1)Cr 1 - C 6 /109. RY*( 2) C 3 0.91 2.54 0.044 5. BD ( 1)Cr 1 - C 6 /135. RY*( 2) C 4 0.91 2.54 0.044 5. BD ( 1)Cr 1 - C 6 /161. RY*( 2) C 5 0.91 2.54 0.044 5. BD ( 1)Cr 1 - C 6 /187. RY*( 2) C 6 1.06 2.54 0.047 5. BD ( 1)Cr 1 - C 6 /342. RY*( 1) O 12 3.28 1.68 0.068 5. BD ( 1)Cr 1 - C 6 /345. RY*( 4) O 12 0.54 1.61 0.027 5. BD ( 1)Cr 1 - C 6 /394. BD*( 1)Cr 1 - C 2 4.17 1.03 0.059 5. BD ( 1)Cr 1 - C 6 /395. BD*( 1)Cr 1 - C 3 4.17 1.03 0.059 5. BD ( 1)Cr 1 - C 6 /396. BD*( 1)Cr 1 - C 4 4.17 1.03 0.059 5. BD ( 1)Cr 1 - C 6 /397. BD*( 1)Cr 1 - C 5 4.17 1.03 0.059 5. BD ( 1)Cr 1 - C 6 /398. BD*( 1)Cr 1 - C 6 2.51 1.03 0.046 5. BD ( 1)Cr 1 - C 6 /399. BD*( 1)Cr 1 - C 7 8.11 1.03 0.082 5. BD ( 1)Cr 1 - C 6 /400. BD*( 1) C 2 - O 8 1.14 1.34 0.036 5. BD ( 1)Cr 1 - C 6 /402. BD*( 3) C 2 - O 8 3.22 0.66 0.041 5. BD ( 1)Cr 1 - C 6 /403. BD*( 1) C 3 - O 9 1.14 1.34 0.036 5. BD ( 1)Cr 1 - C 6 /405. BD*( 3) C 3 - O 9 3.22 0.66 0.041 5. BD ( 1)Cr 1 - C 6 /406. BD*( 1) C 4 - O 10 1.14 1.34 0.036 5. BD ( 1)Cr 1 - C 6 /408. BD*( 3) C 4 - O 10 3.22 0.66 0.041 5. BD ( 1)Cr 1 - C 6 /409. BD*( 1) C 5 - O 11 1.14 1.34 0.036 5. BD ( 1)Cr 1 - C 6 /411. BD*( 3) C 5 - O 11 3.22 0.66 0.041 5. BD ( 1)Cr 1 - C 6 /412. BD*( 1) C 6 - O 12 0.62 1.34 0.026 6. BD ( 1)Cr 1 - C 7 / 83. RY*( 2) C 2 0.91 2.54 0.044 6. BD ( 1)Cr 1 - C 7 /109. RY*( 2) C 3 0.91 2.54 0.044 6. BD ( 1)Cr 1 - C 7 /135. RY*( 2) C 4 0.91 2.54 0.044 6. BD ( 1)Cr 1 - C 7 /161. RY*( 2) C 5 0.91 2.54 0.044 6. BD ( 1)Cr 1 - C 7 /213. RY*( 2) C 7 1.06 2.54 0.047 6. BD ( 1)Cr 1 - C 7 /368. RY*( 1) O 13 3.28 1.68 0.068 6. BD ( 1)Cr 1 - C 7 /371. RY*( 4) O 13 0.54 1.61 0.027 6. BD ( 1)Cr 1 - C 7 /394. BD*( 1)Cr 1 - C 2 4.17 1.03 0.059 6. BD ( 1)Cr 1 - C 7 /395. BD*( 1)Cr 1 - C 3 4.17 1.03 0.059 6. BD ( 1)Cr 1 - C 7 /396. BD*( 1)Cr 1 - C 4 4.17 1.03 0.059 6. BD ( 1)Cr 1 - C 7 /397. BD*( 1)Cr 1 - C 5 4.17 1.03 0.059 6. BD ( 1)Cr 1 - C 7 /398. BD*( 1)Cr 1 - C 6 8.11 1.03 0.082 6. BD ( 1)Cr 1 - C 7 /399. BD*( 1)Cr 1 - C 7 2.51 1.03 0.046 6. BD ( 1)Cr 1 - C 7 /400. BD*( 1) C 2 - O 8 1.14 1.34 0.036 6. BD ( 1)Cr 1 - C 7 /402. BD*( 3) C 2 - O 8 3.22 0.66 0.041 6. BD ( 1)Cr 1 - C 7 /403. BD*( 1) C 3 - O 9 1.14 1.34 0.036 6. BD ( 1)Cr 1 - C 7 /405. BD*( 3) C 3 - O 9 3.22 0.66 0.041 6. BD ( 1)Cr 1 - C 7 /406. BD*( 1) C 4 - O 10 1.14 1.34 0.036 6. BD ( 1)Cr 1 - C 7 /408. BD*( 3) C 4 - O 10 3.22 0.66 0.041 6. BD ( 1)Cr 1 - C 7 /409. BD*( 1) C 5 - O 11 1.14 1.34 0.036 6. BD ( 1)Cr 1 - C 7 /411. BD*( 3) C 5 - O 11 3.22 0.66 0.041 6. BD ( 1)Cr 1 - C 7 /415. BD*( 1) C 7 - O 13 0.62 1.34 0.026 7. BD ( 1) C 2 - O 8 / 82. RY*( 1) C 2 1.71 2.16 0.054 10. BD ( 1) C 3 - O 9 /108. RY*( 1) C 3 1.71 2.16 0.054 13. BD ( 1) C 4 - O 10 /134. RY*( 1) C 4 1.71 2.16 0.054 16. BD ( 1) C 5 - O 11 /160. RY*( 1) C 5 1.71 2.16 0.054 19. BD ( 1) C 6 - O 12 /186. RY*( 1) C 6 1.71 2.16 0.054 22. BD ( 1) C 7 - O 13 /212. RY*( 1) C 7 1.71 2.16 0.054 26. CR ( 2)Cr 1 /400. BD*( 1) C 2 - O 8 0.93 28.70 0.146 26. CR ( 2)Cr 1 /403. BD*( 1) C 3 - O 9 0.93 28.70 0.146 26. CR ( 2)Cr 1 /406. BD*( 1) C 4 - O 10 0.93 28.70 0.146 26. CR ( 2)Cr 1 /409. BD*( 1) C 5 - O 11 0.93 28.70 0.146 26. CR ( 2)Cr 1 /412. BD*( 1) C 6 - O 12 0.93 28.70 0.146 26. CR ( 2)Cr 1 /415. BD*( 1) C 7 - O 13 0.93 28.70 0.146 27. CR ( 3)Cr 1 / 82. RY*( 1) C 2 2.69 4.87 0.102 27. CR ( 3)Cr 1 /108. RY*( 1) C 3 2.69 4.87 0.102 27. CR ( 3)Cr 1 /134. RY*( 1) C 4 2.69 4.87 0.102 27. CR ( 3)Cr 1 /160. RY*( 1) C 5 2.69 4.87 0.102 27. CR ( 3)Cr 1 /186. RY*( 1) C 6 2.69 4.87 0.102 27. CR ( 3)Cr 1 /212. RY*( 1) C 7 2.69 4.87 0.102 27. CR ( 3)Cr 1 /400. BD*( 1) C 2 - O 8 7.94 4.73 0.174 27. CR ( 3)Cr 1 /403. BD*( 1) C 3 - O 9 7.94 4.73 0.174 27. CR ( 3)Cr 1 /406. BD*( 1) C 4 - O 10 7.94 4.73 0.174 27. CR ( 3)Cr 1 /409. BD*( 1) C 5 - O 11 7.94 4.73 0.174 27. CR ( 3)Cr 1 /412. BD*( 1) C 6 - O 12 7.94 4.73 0.174 27. CR ( 3)Cr 1 /415. BD*( 1) C 7 - O 13 7.94 4.73 0.174 29. CR ( 5)Cr 1 / 82. RY*( 1) C 2 0.78 2.76 0.041 29. CR ( 5)Cr 1 /134. RY*( 1) C 4 0.78 2.76 0.041 29. CR ( 5)Cr 1 /400. BD*( 1) C 2 - O 8 2.14 2.63 0.067 29. CR ( 5)Cr 1 /404. BD*( 2) C 3 - O 9 0.73 1.95 0.035 29. CR ( 5)Cr 1 /406. BD*( 1) C 4 - O 10 2.14 2.63 0.067 29. CR ( 5)Cr 1 /410. BD*( 2) C 5 - O 11 0.73 1.95 0.035 29. CR ( 5)Cr 1 /413. BD*( 2) C 6 - O 12 0.73 1.95 0.035 29. CR ( 5)Cr 1 /416. BD*( 2) C 7 - O 13 0.73 1.95 0.035 31. CR ( 7)Cr 1 /108. RY*( 1) C 3 0.78 2.76 0.041 31. CR ( 7)Cr 1 /160. RY*( 1) C 5 0.78 2.76 0.041 31. CR ( 7)Cr 1 /401. BD*( 2) C 2 - O 8 0.73 1.95 0.035 31. CR ( 7)Cr 1 /403. BD*( 1) C 3 - O 9 2.14 2.63 0.067 31. CR ( 7)Cr 1 /407. BD*( 2) C 4 - O 10 0.73 1.95 0.035 31. CR ( 7)Cr 1 /409. BD*( 1) C 5 - O 11 2.14 2.63 0.067 31. CR ( 7)Cr 1 /414. BD*( 3) C 6 - O 12 0.73 1.95 0.035 31. CR ( 7)Cr 1 /417. BD*( 3) C 7 - O 13 0.73 1.95 0.035 33. CR ( 9)Cr 1 /186. RY*( 1) C 6 0.78 2.76 0.041 33. CR ( 9)Cr 1 /212. RY*( 1) C 7 0.78 2.76 0.041 33. CR ( 9)Cr 1 /402. BD*( 3) C 2 - O 8 0.73 1.95 0.035 33. CR ( 9)Cr 1 /405. BD*( 3) C 3 - O 9 0.73 1.95 0.035 33. CR ( 9)Cr 1 /408. BD*( 3) C 4 - O 10 0.73 1.95 0.035 33. CR ( 9)Cr 1 /411. BD*( 3) C 5 - O 11 0.73 1.95 0.035 33. CR ( 9)Cr 1 /412. BD*( 1) C 6 - O 12 2.14 2.63 0.067 33. CR ( 9)Cr 1 /415. BD*( 1) C 7 - O 13 2.14 2.63 0.067 34. CR ( 1) C 2 /241. RY*( 4) O 8 1.32 11.17 0.109 34. CR ( 1) C 2 /394. BD*( 1)Cr 1 - C 2 1.68 10.59 0.120 34. CR ( 1) C 2 /400. BD*( 1) C 2 - O 8 1.32 10.90 0.107 35. CR ( 1) C 3 /267. RY*( 4) O 9 1.32 11.17 0.109 35. CR ( 1) C 3 /395. BD*( 1)Cr 1 - C 3 1.68 10.59 0.120 35. CR ( 1) C 3 /403. BD*( 1) C 3 - O 9 1.32 10.90 0.107 36. CR ( 1) C 4 /293. RY*( 4) O 10 1.32 11.17 0.109 36. CR ( 1) C 4 /396. BD*( 1)Cr 1 - C 4 1.68 10.59 0.120 36. CR ( 1) C 4 /406. BD*( 1) C 4 - O 10 1.32 10.90 0.107 37. CR ( 1) C 5 /319. RY*( 4) O 11 1.32 11.17 0.109 37. CR ( 1) C 5 /397. BD*( 1)Cr 1 - C 5 1.68 10.59 0.120 37. CR ( 1) C 5 /409. BD*( 1) C 5 - O 11 1.32 10.90 0.107 38. CR ( 1) C 6 / 64. RY*( 10)Cr 1 0.52 11.07 0.068 38. CR ( 1) C 6 /345. RY*( 4) O 12 1.32 11.17 0.109 38. CR ( 1) C 6 /398. BD*( 1)Cr 1 - C 6 1.68 10.59 0.120 38. CR ( 1) C 6 /412. BD*( 1) C 6 - O 12 1.32 10.90 0.107 39. CR ( 1) C 7 / 64. RY*( 10)Cr 1 0.52 11.07 0.068 39. CR ( 1) C 7 /371. RY*( 4) O 13 1.32 11.17 0.109 39. CR ( 1) C 7 /399. BD*( 1)Cr 1 - C 7 1.68 10.59 0.120 39. CR ( 1) C 7 /415. BD*( 1) C 7 - O 13 1.32 10.90 0.107 40. CR ( 1) O 8 / 82. RY*( 1) C 2 7.46 19.85 0.345 41. CR ( 1) O 9 /108. RY*( 1) C 3 7.46 19.85 0.345 42. CR ( 1) O 10 /134. RY*( 1) C 4 7.46 19.85 0.345 43. CR ( 1) O 11 /160. RY*( 1) C 5 7.46 19.85 0.345 44. CR ( 1) O 12 /186. RY*( 1) C 6 7.46 19.85 0.345 45. CR ( 1) O 13 /212. RY*( 1) C 7 7.46 19.85 0.345 46. LP ( 1)Cr 1 / 72. RY*( 18)Cr 1 3.31 0.85 0.052 46. LP ( 1)Cr 1 / 84. RY*( 3) C 2 2.41 1.44 0.058 46. LP ( 1)Cr 1 /110. RY*( 3) C 3 2.41 1.44 0.058 46. LP ( 1)Cr 1 /136. RY*( 3) C 4 2.41 1.44 0.058 46. LP ( 1)Cr 1 /162. RY*( 3) C 5 2.41 1.44 0.058 46. LP ( 1)Cr 1 /401. BD*( 2) C 2 - O 8 19.08 0.25 0.067 46. LP ( 1)Cr 1 /404. BD*( 2) C 3 - O 9 19.08 0.25 0.067 46. LP ( 1)Cr 1 /407. BD*( 2) C 4 - O 10 19.08 0.25 0.067 46. LP ( 1)Cr 1 /410. BD*( 2) C 5 - O 11 19.08 0.25 0.067 47. LP ( 2)Cr 1 / 80. RY*( 26)Cr 1 3.31 0.85 0.052 47. LP ( 2)Cr 1 / 85. RY*( 4) C 2 2.41 1.44 0.058 47. LP ( 2)Cr 1 /137. RY*( 4) C 4 2.41 1.44 0.058 47. LP ( 2)Cr 1 /189. RY*( 4) C 6 2.41 1.44 0.058 47. LP ( 2)Cr 1 /215. RY*( 4) C 7 2.41 1.44 0.058 47. LP ( 2)Cr 1 /402. BD*( 3) C 2 - O 8 19.08 0.25 0.067 47. LP ( 2)Cr 1 /408. BD*( 3) C 4 - O 10 19.08 0.25 0.067 47. LP ( 2)Cr 1 /413. BD*( 2) C 6 - O 12 19.08 0.25 0.067 47. LP ( 2)Cr 1 /416. BD*( 2) C 7 - O 13 19.08 0.25 0.067 48. LP ( 3)Cr 1 / 75. RY*( 21)Cr 1 3.31 0.85 0.052 48. LP ( 3)Cr 1 /111. RY*( 4) C 3 2.41 1.44 0.058 48. LP ( 3)Cr 1 /163. RY*( 4) C 5 2.41 1.44 0.058 48. LP ( 3)Cr 1 /188. RY*( 3) C 6 2.41 1.44 0.058 48. LP ( 3)Cr 1 /214. RY*( 3) C 7 2.41 1.44 0.058 48. LP ( 3)Cr 1 /405. BD*( 3) C 3 - O 9 19.08 0.25 0.067 48. LP ( 3)Cr 1 /411. BD*( 3) C 5 - O 11 19.08 0.25 0.067 48. LP ( 3)Cr 1 /414. BD*( 3) C 6 - O 12 19.08 0.25 0.067 48. LP ( 3)Cr 1 /417. BD*( 3) C 7 - O 13 19.08 0.25 0.067 49. LP ( 1) O 8 / 82. RY*( 1) C 2 19.64 1.62 0.159 49. LP ( 1) O 8 / 88. RY*( 7) C 2 0.50 2.82 0.034 49. LP ( 1) O 8 /394. BD*( 1)Cr 1 - C 2 1.76 1.18 0.041 49. LP ( 1) O 8 /400. BD*( 1) C 2 - O 8 0.78 1.49 0.031 50. LP ( 1) O 9 /108. RY*( 1) C 3 19.64 1.62 0.159 50. LP ( 1) O 9 /114. RY*( 7) C 3 0.50 2.82 0.034 50. LP ( 1) O 9 /395. BD*( 1)Cr 1 - C 3 1.76 1.18 0.041 50. LP ( 1) O 9 /403. BD*( 1) C 3 - O 9 0.78 1.49 0.031 51. LP ( 1) O 10 /134. RY*( 1) C 4 19.64 1.62 0.159 51. LP ( 1) O 10 /140. RY*( 7) C 4 0.50 2.82 0.034 51. LP ( 1) O 10 /396. BD*( 1)Cr 1 - C 4 1.76 1.18 0.041 51. LP ( 1) O 10 /406. BD*( 1) C 4 - O 10 0.78 1.49 0.031 52. LP ( 1) O 11 /160. RY*( 1) C 5 19.64 1.62 0.159 52. LP ( 1) O 11 /166. RY*( 7) C 5 0.50 2.82 0.034 52. LP ( 1) O 11 /397. BD*( 1)Cr 1 - C 5 1.76 1.18 0.041 52. LP ( 1) O 11 /409. BD*( 1) C 5 - O 11 0.78 1.49 0.031 53. LP ( 1) O 12 /186. RY*( 1) C 6 19.64 1.62 0.159 53. LP ( 1) O 12 /192. RY*( 7) C 6 0.50 2.82 0.034 53. LP ( 1) O 12 /398. BD*( 1)Cr 1 - C 6 1.76 1.18 0.041 53. LP ( 1) O 12 /412. BD*( 1) C 6 - O 12 0.78 1.49 0.031 54. LP ( 1) O 13 /212. RY*( 1) C 7 19.64 1.62 0.159 54. LP ( 1) O 13 /218. RY*( 7) C 7 0.50 2.82 0.034 54. LP ( 1) O 13 /399. BD*( 1)Cr 1 - C 7 1.76 1.18 0.041 54. LP ( 1) O 13 /415. BD*( 1) C 7 - O 13 0.78 1.49 0.031 401. BD*( 2) C 2 - O 8 / 86. RY*( 5) C 2 1.25 2.40 0.207 401. BD*( 2) C 2 - O 8 /239. RY*( 2) O 8 1.27 0.83 0.123 401. BD*( 2) C 2 - O 8 /395. BD*( 1)Cr 1 - C 3 0.80 0.37 0.054 401. BD*( 2) C 2 - O 8 /397. BD*( 1)Cr 1 - C 5 0.80 0.37 0.054 402. BD*( 3) C 2 - O 8 / 87. RY*( 6) C 2 1.25 2.40 0.207 402. BD*( 3) C 2 - O 8 /240. RY*( 3) O 8 1.27 0.83 0.123 402. BD*( 3) C 2 - O 8 /398. BD*( 1)Cr 1 - C 6 0.80 0.37 0.054 402. BD*( 3) C 2 - O 8 /399. BD*( 1)Cr 1 - C 7 0.80 0.37 0.054 404. BD*( 2) C 3 - O 9 /112. RY*( 5) C 3 1.25 2.40 0.207 404. BD*( 2) C 3 - O 9 /265. RY*( 2) O 9 1.27 0.83 0.123 404. BD*( 2) C 3 - O 9 /394. BD*( 1)Cr 1 - C 2 0.80 0.37 0.054 404. BD*( 2) C 3 - O 9 /396. BD*( 1)Cr 1 - C 4 0.80 0.37 0.054 405. BD*( 3) C 3 - O 9 /113. RY*( 6) C 3 1.25 2.40 0.207 405. BD*( 3) C 3 - O 9 /266. RY*( 3) O 9 1.27 0.83 0.123 405. BD*( 3) C 3 - O 9 /398. BD*( 1)Cr 1 - C 6 0.80 0.37 0.054 405. BD*( 3) C 3 - O 9 /399. BD*( 1)Cr 1 - C 7 0.80 0.37 0.054 407. BD*( 2) C 4 - O 10 /138. RY*( 5) C 4 1.25 2.40 0.207 407. BD*( 2) C 4 - O 10 /291. RY*( 2) O 10 1.27 0.83 0.123 407. BD*( 2) C 4 - O 10 /395. BD*( 1)Cr 1 - C 3 0.80 0.37 0.054 407. BD*( 2) C 4 - O 10 /397. BD*( 1)Cr 1 - C 5 0.80 0.37 0.054 408. BD*( 3) C 4 - O 10 /139. RY*( 6) C 4 1.25 2.40 0.207 408. BD*( 3) C 4 - O 10 /292. RY*( 3) O 10 1.27 0.83 0.123 408. BD*( 3) C 4 - O 10 /398. BD*( 1)Cr 1 - C 6 0.80 0.37 0.054 408. BD*( 3) C 4 - O 10 /399. BD*( 1)Cr 1 - C 7 0.80 0.37 0.054 410. BD*( 2) C 5 - O 11 /164. RY*( 5) C 5 1.25 2.40 0.207 410. BD*( 2) C 5 - O 11 /317. RY*( 2) O 11 1.27 0.83 0.123 410. BD*( 2) C 5 - O 11 /394. BD*( 1)Cr 1 - C 2 0.80 0.37 0.054 410. BD*( 2) C 5 - O 11 /396. BD*( 1)Cr 1 - C 4 0.80 0.37 0.054 411. BD*( 3) C 5 - O 11 /165. RY*( 6) C 5 1.25 2.40 0.207 411. BD*( 3) C 5 - O 11 /318. RY*( 3) O 11 1.27 0.83 0.123 411. BD*( 3) C 5 - O 11 /398. BD*( 1)Cr 1 - C 6 0.80 0.37 0.054 411. BD*( 3) C 5 - O 11 /399. BD*( 1)Cr 1 - C 7 0.80 0.37 0.054 413. BD*( 2) C 6 - O 12 /190. RY*( 5) C 6 1.25 2.40 0.207 413. BD*( 2) C 6 - O 12 /343. RY*( 2) O 12 1.27 0.83 0.123 413. BD*( 2) C 6 - O 12 /394. BD*( 1)Cr 1 - C 2 0.80 0.37 0.054 413. BD*( 2) C 6 - O 12 /396. BD*( 1)Cr 1 - C 4 0.80 0.37 0.054 414. BD*( 3) C 6 - O 12 /191. RY*( 6) C 6 1.25 2.40 0.207 414. BD*( 3) C 6 - O 12 /344. RY*( 3) O 12 1.27 0.83 0.123 414. BD*( 3) C 6 - O 12 /395. BD*( 1)Cr 1 - C 3 0.80 0.37 0.054 414. BD*( 3) C 6 - O 12 /397. BD*( 1)Cr 1 - C 5 0.80 0.37 0.054 416. BD*( 2) C 7 - O 13 /216. RY*( 5) C 7 1.25 2.40 0.207 416. BD*( 2) C 7 - O 13 /369. RY*( 2) O 13 1.27 0.83 0.123 416. BD*( 2) C 7 - O 13 /394. BD*( 1)Cr 1 - C 2 0.80 0.37 0.054 416. BD*( 2) C 7 - O 13 /396. BD*( 1)Cr 1 - C 4 0.80 0.37 0.054 417. BD*( 3) C 7 - O 13 /217. RY*( 6) C 7 1.25 2.40 0.207 417. BD*( 3) C 7 - O 13 /370. RY*( 3) O 13 1.27 0.83 0.123 417. BD*( 3) C 7 - O 13 /395. BD*( 1)Cr 1 - C 3 0.80 0.37 0.054 417. BD*( 3) C 7 - O 13 /397. BD*( 1)Cr 1 - C 5 0.80 0.37 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6O6Cr) 1. BD ( 1)Cr 1 - C 2 1.90651 -0.62819 396(g),395(g),397(g),398(g) 399(g),238(v),404(v),410(v) 413(v),416(v),394(g),403(v) 409(v),412(v),415(v),83(g) 109(v),161(v),187(v),213(v) 400(g),241(v) 2. BD ( 1)Cr 1 - C 3 1.90651 -0.62819 397(g),394(g),396(g),398(g) 399(g),264(v),401(v),407(v) 414(v),417(v),395(g),400(v) 406(v),412(v),415(v),109(g) 83(v),135(v),187(v),213(v) 403(g),267(v) 3. BD ( 1)Cr 1 - C 4 1.90651 -0.62819 394(g),395(g),397(g),398(g) 399(g),290(v),404(v),410(v) 413(v),416(v),396(g),403(v) 409(v),412(v),415(v),135(g) 109(v),161(v),187(v),213(v) 406(g),293(v) 4. BD ( 1)Cr 1 - C 5 1.90651 -0.62819 395(g),394(g),396(g),398(g) 399(g),316(v),401(v),407(v) 414(v),417(v),397(g),400(v) 406(v),412(v),415(v),161(g) 83(v),135(v),187(v),213(v) 409(g),319(v) 5. BD ( 1)Cr 1 - C 6 1.90651 -0.62819 399(g),394(g),395(g),396(g) 397(g),342(v),402(v),405(v) 408(v),411(v),398(g),400(v) 403(v),406(v),409(v),187(g) 83(v),109(v),135(v),161(v) 412(g),345(v) 6. BD ( 1)Cr 1 - C 7 1.90651 -0.62819 398(g),394(g),395(g),396(g) 397(g),368(v),402(v),405(v) 408(v),411(v),399(g),400(v) 403(v),406(v),409(v),213(g) 83(v),109(v),135(v),161(v) 415(g),371(v) 7. BD ( 1) C 2 - O 8 1.99858 -1.31220 82(g) 8. BD ( 2) C 2 - O 8 1.99676 -0.48929 9. BD ( 3) C 2 - O 8 1.99676 -0.48929 10. BD ( 1) C 3 - O 9 1.99858 -1.31220 108(g) 11. BD ( 2) C 3 - O 9 1.99676 -0.48929 12. BD ( 3) C 3 - O 9 1.99676 -0.48929 13. BD ( 1) C 4 - O 10 1.99858 -1.31220 134(g) 14. BD ( 2) C 4 - O 10 1.99676 -0.48929 15. BD ( 3) C 4 - O 10 1.99676 -0.48929 16. BD ( 1) C 5 - O 11 1.99858 -1.31220 160(g) 17. BD ( 2) C 5 - O 11 1.99676 -0.48929 18. BD ( 3) C 5 - O 11 1.99676 -0.48929 19. BD ( 1) C 6 - O 12 1.99858 -1.31220 186(g) 20. BD ( 2) C 6 - O 12 1.99676 -0.48929 21. BD ( 3) C 6 - O 12 1.99676 -0.48929 22. BD ( 1) C 7 - O 13 1.99858 -1.31220 212(g) 23. BD ( 2) C 7 - O 13 1.99676 -0.48929 24. BD ( 3) C 7 - O 13 1.99676 -0.48929 25. CR ( 1)Cr 1 2.00000 -211.62040 26. CR ( 2)Cr 1 1.99999 -27.98952 400(v),403(v),406(v),409(v) 412(v),415(v) 27. CR ( 3)Cr 1 1.98047 -4.02107 400(v),403(v),406(v),409(v) 412(v),415(v),82(v),108(v) 134(v),160(v),186(v),212(v) 28. CR ( 4)Cr 1 2.00000 -21.03453 29. CR ( 5)Cr 1 1.99420 -1.91859 400(v),406(v),82(v),134(v) 404(v),410(v),413(v),416(v) 30. CR ( 6)Cr 1 2.00000 -21.03453 31. CR ( 7)Cr 1 1.99420 -1.91859 403(v),409(v),108(v),160(v) 401(v),407(v),414(v),417(v) 32. CR ( 8)Cr 1 2.00000 -21.03453 33. CR ( 9)Cr 1 1.99420 -1.91859 412(v),415(v),186(v),212(v) 402(v),405(v),408(v),411(v) 34. CR ( 1) C 2 1.99879 -10.18757 394(g),241(v),400(g) 35. CR ( 1) C 3 1.99879 -10.18757 395(g),267(v),403(g) 36. CR ( 1) C 4 1.99879 -10.18757 396(g),293(v),406(g) 37. CR ( 1) C 5 1.99879 -10.18757 397(g),319(v),409(g) 38. CR ( 1) C 6 1.99879 -10.18757 398(g),345(v),412(g),64(v) 39. CR ( 1) C 7 1.99879 -10.18757 399(g),371(v),415(g),64(v) 40. CR ( 1) O 8 1.99974 -19.00594 82(v) 41. CR ( 1) O 9 1.99974 -19.00594 108(v) 42. CR ( 1) O 10 1.99974 -19.00594 134(v) 43. CR ( 1) O 11 1.99974 -19.00594 160(v) 44. CR ( 1) O 12 1.99974 -19.00594 186(v) 45. CR ( 1) O 13 1.99974 -19.00594 212(v) 46. LP ( 1)Cr 1 1.62884 -0.22335 401(v),404(v),407(v),410(v) 72(g),84(v),110(v),136(v) 162(v) 47. LP ( 2)Cr 1 1.62884 -0.22335 402(v),408(v),413(v),416(v) 80(g),85(v),137(v),189(v) 215(v) 48. LP ( 3)Cr 1 1.62884 -0.22335 405(v),411(v),414(v),417(v) 75(g),111(v),163(v),188(v) 214(v) 49. LP ( 1) O 8 1.97742 -0.77577 82(v),394(v),400(g),88(v) 50. LP ( 1) O 9 1.97742 -0.77577 108(v),395(v),403(g),114(v) 51. LP ( 1) O 10 1.97742 -0.77577 134(v),396(v),406(g),140(v) 52. LP ( 1) O 11 1.97742 -0.77577 160(v),397(v),409(g),166(v) 53. LP ( 1) O 12 1.97742 -0.77577 186(v),398(v),412(g),192(v) 54. LP ( 1) O 13 1.97742 -0.77577 212(v),399(v),415(g),218(v) 55. RY*( 1)Cr 1 0.00176 0.50967 56. RY*( 2)Cr 1 0.00176 0.50967 57. RY*( 3)Cr 1 0.00176 0.50967 58. RY*( 4)Cr 1 0.00130 0.74342 59. RY*( 5)Cr 1 0.00068 1.10721 60. RY*( 6)Cr 1 0.00068 1.10721 61. RY*( 7)Cr 1 0.00025 3.16535 62. RY*( 8)Cr 1 0.00025 0.87813 63. RY*( 9)Cr 1 0.00025 3.16535 64. RY*( 10)Cr 1 0.00025 0.87813 65. RY*( 11)Cr 1 0.00025 3.16535 66. RY*( 12)Cr 1 0.00003 3.08881 67. RY*( 13)Cr 1 0.00002 3.13905 68. RY*( 14)Cr 1 0.00002 3.13905 69. RY*( 15)Cr 1 0.00002 3.12161 70. RY*( 16)Cr 1 0.00002 3.12161 71. RY*( 17)Cr 1 0.00001 3.17184 72. RY*( 18)Cr 1 0.00000 0.62444 73. RY*( 19)Cr 1 0.00000 2.20796 74. RY*( 20)Cr 1 0.00000 2.77228 75. RY*( 21)Cr 1 0.00000 0.62444 76. RY*( 22)Cr 1 0.00001 3.00470 77. RY*( 23)Cr 1 0.00000 2.20796 78. RY*( 24)Cr 1 0.00000 2.20796 79. RY*( 25)Cr 1 0.00000 3.00677 80. RY*( 26)Cr 1 0.00000 0.62444 81. RY*( 27)Cr 1 0.00000 2.77228 82. RY*( 1) C 2 0.02039 0.84594 83. RY*( 2) C 2 0.00253 1.90909 84. RY*( 3) C 2 0.00199 1.21512 85. RY*( 4) C 2 0.00199 1.21512 86. RY*( 5) C 2 0.00081 2.42543 87. RY*( 6) C 2 0.00081 2.42543 88. RY*( 7) C 2 0.00009 2.04885 89. RY*( 8) C 2 0.00008 1.51184 90. RY*( 9) C 2 0.00006 3.29106 91. RY*( 10) C 2 0.00003 1.97295 92. RY*( 11) C 2 0.00003 1.57689 93. RY*( 12) C 2 0.00003 1.57689 94. RY*( 13) C 2 0.00000 2.18380 95. RY*( 14) C 2 0.00001 2.52103 96. RY*( 15) C 2 0.00000 2.00850 97. RY*( 16) C 2 0.00000 2.18382 98. RY*( 17) C 2 0.00001 2.79309 99. RY*( 18) C 2 0.00000 20.19070 100. RY*( 19) C 2 0.00001 2.81682 101. RY*( 20) C 2 0.00000 3.08371 102. RY*( 21) C 2 0.00000 3.42619 103. RY*( 22) C 2 0.00000 2.76987 104. RY*( 23) C 2 0.00000 3.39211 105. RY*( 24) C 2 0.00000 3.02147 106. RY*( 25) C 2 0.00001 3.67267 107. RY*( 26) C 2 0.00000 3.70593 108. RY*( 1) C 3 0.02039 0.84594 109. RY*( 2) C 3 0.00253 1.90909 110. RY*( 3) C 3 0.00199 1.21512 111. RY*( 4) C 3 0.00199 1.21512 112. RY*( 5) C 3 0.00081 2.42543 113. RY*( 6) C 3 0.00081 2.42543 114. RY*( 7) C 3 0.00009 2.04885 115. RY*( 8) C 3 0.00008 1.51184 116. RY*( 9) C 3 0.00006 3.29106 117. RY*( 10) C 3 0.00003 1.57689 118. RY*( 11) C 3 0.00003 1.57689 119. RY*( 12) C 3 0.00003 1.97295 120. RY*( 13) C 3 0.00000 2.00850 121. RY*( 14) C 3 0.00001 2.52103 122. RY*( 15) C 3 0.00000 2.18380 123. RY*( 16) C 3 0.00000 2.18382 124. RY*( 17) C 3 0.00001 2.79309 125. RY*( 18) C 3 0.00000 20.19070 126. RY*( 19) C 3 0.00001 2.81682 127. RY*( 20) C 3 0.00000 3.08371 128. RY*( 21) C 3 0.00000 2.76987 129. RY*( 22) C 3 0.00000 3.42619 130. RY*( 23) C 3 0.00000 3.39211 131. RY*( 24) C 3 0.00000 3.02147 132. RY*( 25) C 3 0.00000 3.70593 133. RY*( 26) C 3 0.00001 3.67267 134. RY*( 1) C 4 0.02039 0.84594 135. RY*( 2) C 4 0.00253 1.90909 136. RY*( 3) C 4 0.00199 1.21512 137. RY*( 4) C 4 0.00199 1.21512 138. RY*( 5) C 4 0.00081 2.42543 139. RY*( 6) C 4 0.00081 2.42543 140. RY*( 7) C 4 0.00009 2.04885 141. RY*( 8) C 4 0.00008 1.51184 142. RY*( 9) C 4 0.00006 3.29106 143. RY*( 10) C 4 0.00003 1.97295 144. RY*( 11) C 4 0.00003 1.57689 145. RY*( 12) C 4 0.00003 1.57689 146. RY*( 13) C 4 0.00000 2.18380 147. RY*( 14) C 4 0.00001 2.52103 148. RY*( 15) C 4 0.00000 2.00850 149. RY*( 16) C 4 0.00000 2.18382 150. RY*( 17) C 4 0.00001 2.79309 151. RY*( 18) C 4 0.00000 20.19070 152. RY*( 19) C 4 0.00001 2.81682 153. RY*( 20) C 4 0.00000 3.08371 154. RY*( 21) C 4 0.00000 3.42619 155. RY*( 22) C 4 0.00000 2.76987 156. RY*( 23) C 4 0.00000 3.39211 157. RY*( 24) C 4 0.00000 3.02147 158. RY*( 25) C 4 0.00001 3.67267 159. RY*( 26) C 4 0.00000 3.70593 160. RY*( 1) C 5 0.02039 0.84594 161. RY*( 2) C 5 0.00253 1.90909 162. RY*( 3) C 5 0.00199 1.21512 163. RY*( 4) C 5 0.00199 1.21512 164. RY*( 5) C 5 0.00081 2.42543 165. RY*( 6) C 5 0.00081 2.42543 166. RY*( 7) C 5 0.00009 2.04885 167. RY*( 8) C 5 0.00008 1.51184 168. RY*( 9) C 5 0.00006 3.29106 169. RY*( 10) C 5 0.00003 1.57689 170. RY*( 11) C 5 0.00003 1.57689 171. RY*( 12) C 5 0.00003 1.97295 172. RY*( 13) C 5 0.00000 2.00850 173. RY*( 14) C 5 0.00001 2.52103 174. RY*( 15) C 5 0.00000 2.18380 175. RY*( 16) C 5 0.00000 2.18382 176. RY*( 17) C 5 0.00001 2.79309 177. RY*( 18) C 5 0.00000 20.19070 178. RY*( 19) C 5 0.00001 2.81682 179. RY*( 20) C 5 0.00000 3.08371 180. RY*( 21) C 5 0.00000 2.76987 181. RY*( 22) C 5 0.00000 3.42619 182. RY*( 23) C 5 0.00000 3.39211 183. RY*( 24) C 5 0.00000 3.02147 184. RY*( 25) C 5 0.00000 3.70593 185. RY*( 26) C 5 0.00001 3.67267 186. RY*( 1) C 6 0.02039 0.84594 187. RY*( 2) C 6 0.00253 1.90909 188. RY*( 3) C 6 0.00199 1.21512 189. RY*( 4) C 6 0.00199 1.21512 190. RY*( 5) C 6 0.00081 2.42543 191. RY*( 6) C 6 0.00081 2.42543 192. RY*( 7) C 6 0.00009 2.04885 193. RY*( 8) C 6 0.00008 1.51184 194. RY*( 9) C 6 0.00006 3.29106 195. RY*( 10) C 6 0.00003 1.57689 196. RY*( 11) C 6 0.00003 1.97295 197. RY*( 12) C 6 0.00003 1.57689 198. RY*( 13) C 6 0.00000 2.18382 199. RY*( 14) C 6 0.00001 2.51126 200. RY*( 15) C 6 0.00000 2.18382 201. RY*( 16) C 6 0.00000 3.07573 202. RY*( 17) C 6 0.00000 2.00850 203. RY*( 18) C 6 0.00000 20.18879 204. RY*( 19) C 6 0.00001 2.54089 205. RY*( 20) C 6 0.00001 4.02536 206. RY*( 21) C 6 0.00000 3.80905 207. RY*( 22) C 6 0.00000 3.80905 208. RY*( 23) C 6 0.00000 3.07848 209. RY*( 24) C 6 0.00000 3.02147 210. RY*( 25) C 6 0.00000 2.66676 211. RY*( 26) C 6 0.00000 2.66676 212. RY*( 1) C 7 0.02039 0.84594 213. RY*( 2) C 7 0.00253 1.90909 214. RY*( 3) C 7 0.00199 1.21512 215. RY*( 4) C 7 0.00199 1.21512 216. RY*( 5) C 7 0.00081 2.42543 217. RY*( 6) C 7 0.00081 2.42543 218. RY*( 7) C 7 0.00009 2.04885 219. RY*( 8) C 7 0.00008 1.51184 220. RY*( 9) C 7 0.00006 3.29106 221. RY*( 10) C 7 0.00003 1.57689 222. RY*( 11) C 7 0.00003 1.97295 223. RY*( 12) C 7 0.00003 1.57689 224. RY*( 13) C 7 0.00000 2.18382 225. RY*( 14) C 7 0.00001 2.51126 226. RY*( 15) C 7 0.00000 2.18382 227. RY*( 16) C 7 0.00000 3.07573 228. RY*( 17) C 7 0.00000 2.00850 229. RY*( 18) C 7 0.00000 20.18879 230. RY*( 19) C 7 0.00001 2.54089 231. RY*( 20) C 7 0.00001 4.02536 232. RY*( 21) C 7 0.00000 3.80905 233. RY*( 22) C 7 0.00000 3.80905 234. RY*( 23) C 7 0.00000 3.07848 235. RY*( 24) C 7 0.00000 3.02147 236. RY*( 25) C 7 0.00000 2.66676 237. RY*( 26) C 7 0.00000 2.66676 238. RY*( 1) O 8 0.00294 1.04876 239. RY*( 2) O 8 0.00060 0.86184 240. RY*( 3) O 8 0.00060 0.86184 241. RY*( 4) O 8 0.00022 0.98232 242. RY*( 5) O 8 0.00006 1.64025 243. RY*( 6) O 8 0.00006 1.64025 244. RY*( 7) O 8 0.00002 4.60871 245. RY*( 8) O 8 0.00001 2.23249 246. RY*( 9) O 8 0.00000 2.76801 247. RY*( 10) O 8 0.00000 2.80872 248. RY*( 11) O 8 0.00000 6.27113 249. RY*( 12) O 8 0.00000 2.76801 250. RY*( 13) O 8 0.00000 6.27113 251. RY*( 14) O 8 0.00001 1.43093 252. RY*( 15) O 8 0.00000 6.13745 253. RY*( 16) O 8 0.00000 42.92157 254. RY*( 17) O 8 0.00000 6.48588 255. RY*( 18) O 8 0.00001 1.67358 256. RY*( 19) O 8 0.00000 6.28183 257. RY*( 20) O 8 0.00000 5.31802 258. RY*( 21) O 8 0.00000 5.66925 259. RY*( 22) O 8 0.00000 5.11279 260. RY*( 23) O 8 0.00000 5.47716 261. RY*( 24) O 8 0.00000 5.32054 262. RY*( 25) O 8 0.00000 5.89197 263. RY*( 26) O 8 0.00000 5.68239 264. RY*( 1) O 9 0.00294 1.04876 265. RY*( 2) O 9 0.00060 0.86184 266. RY*( 3) O 9 0.00060 0.86184 267. RY*( 4) O 9 0.00022 0.98232 268. RY*( 5) O 9 0.00006 1.64025 269. RY*( 6) O 9 0.00006 1.64025 270. RY*( 7) O 9 0.00002 4.60871 271. RY*( 8) O 9 0.00001 2.23249 272. RY*( 9) O 9 0.00000 2.76801 273. RY*( 10) O 9 0.00000 42.92157 274. RY*( 11) O 9 0.00000 6.27113 275. RY*( 12) O 9 0.00001 1.43093 276. RY*( 13) O 9 0.00000 6.13745 277. RY*( 14) O 9 0.00000 2.80872 278. RY*( 15) O 9 0.00000 6.27113 279. RY*( 16) O 9 0.00000 2.76801 280. RY*( 17) O 9 0.00000 6.48588 281. RY*( 18) O 9 0.00001 1.67358 282. RY*( 19) O 9 0.00000 6.28183 283. RY*( 20) O 9 0.00000 5.31802 284. RY*( 21) O 9 0.00000 5.11279 285. RY*( 22) O 9 0.00000 5.66925 286. RY*( 23) O 9 0.00000 5.47716 287. RY*( 24) O 9 0.00000 5.32054 288. RY*( 25) O 9 0.00000 5.68239 289. RY*( 26) O 9 0.00000 5.89197 290. RY*( 1) O 10 0.00294 1.04876 291. RY*( 2) O 10 0.00060 0.86184 292. RY*( 3) O 10 0.00060 0.86184 293. RY*( 4) O 10 0.00022 0.98232 294. RY*( 5) O 10 0.00006 1.64025 295. RY*( 6) O 10 0.00006 1.64025 296. RY*( 7) O 10 0.00002 4.60871 297. RY*( 8) O 10 0.00001 2.23249 298. RY*( 9) O 10 0.00000 2.76801 299. RY*( 10) O 10 0.00000 2.80872 300. RY*( 11) O 10 0.00000 6.27113 301. RY*( 12) O 10 0.00000 2.76801 302. RY*( 13) O 10 0.00000 6.27113 303. RY*( 14) O 10 0.00001 1.43093 304. RY*( 15) O 10 0.00000 6.13745 305. RY*( 16) O 10 0.00000 42.92157 306. RY*( 17) O 10 0.00000 6.48588 307. RY*( 18) O 10 0.00001 1.67358 308. RY*( 19) O 10 0.00000 6.28183 309. RY*( 20) O 10 0.00000 5.31802 310. RY*( 21) O 10 0.00000 5.66925 311. RY*( 22) O 10 0.00000 5.11279 312. RY*( 23) O 10 0.00000 5.47716 313. RY*( 24) O 10 0.00000 5.32054 314. RY*( 25) O 10 0.00000 5.89197 315. RY*( 26) O 10 0.00000 5.68239 316. RY*( 1) O 11 0.00294 1.04876 317. RY*( 2) O 11 0.00060 0.86184 318. RY*( 3) O 11 0.00060 0.86184 319. RY*( 4) O 11 0.00022 0.98232 320. RY*( 5) O 11 0.00006 1.64025 321. RY*( 6) O 11 0.00006 1.64025 322. RY*( 7) O 11 0.00002 4.60871 323. RY*( 8) O 11 0.00001 2.23249 324. RY*( 9) O 11 0.00000 2.76801 325. RY*( 10) O 11 0.00000 42.92157 326. RY*( 11) O 11 0.00000 6.27113 327. RY*( 12) O 11 0.00001 1.43093 328. RY*( 13) O 11 0.00000 6.13745 329. RY*( 14) O 11 0.00000 2.80872 330. RY*( 15) O 11 0.00000 6.27113 331. RY*( 16) O 11 0.00000 2.76801 332. RY*( 17) O 11 0.00000 6.48588 333. RY*( 18) O 11 0.00001 1.67358 334. RY*( 19) O 11 0.00000 6.28183 335. RY*( 20) O 11 0.00000 5.31802 336. RY*( 21) O 11 0.00000 5.11279 337. RY*( 22) O 11 0.00000 5.66925 338. RY*( 23) O 11 0.00000 5.47716 339. RY*( 24) O 11 0.00000 5.32054 340. RY*( 25) O 11 0.00000 5.68239 341. RY*( 26) O 11 0.00000 5.89197 342. RY*( 1) O 12 0.00294 1.04876 343. RY*( 2) O 12 0.00060 0.86184 344. RY*( 3) O 12 0.00060 0.86184 345. RY*( 4) O 12 0.00022 0.98232 346. RY*( 5) O 12 0.00006 1.64025 347. RY*( 6) O 12 0.00006 1.64025 348. RY*( 7) O 12 0.00002 4.82171 349. RY*( 8) O 12 0.00000 2.78935 350. RY*( 9) O 12 0.00001 2.33495 351. RY*( 10) O 12 0.00001 1.43093 352. RY*( 11) O 12 0.00000 6.13745 353. RY*( 12) O 12 0.00000 42.82019 354. RY*( 13) O 12 0.00000 6.27113 355. RY*( 14) O 12 0.00000 2.76801 356. RY*( 15) O 12 0.00000 6.27113 357. RY*( 16) O 12 0.00001 1.43396 358. RY*( 17) O 12 0.00000 6.14729 359. RY*( 18) O 12 0.00000 2.76801 360. RY*( 19) O 12 0.00000 6.62418 361. RY*( 20) O 12 0.00000 6.27505 362. RY*( 21) O 12 0.00000 5.72271 363. RY*( 22) O 12 0.00000 5.72271 364. RY*( 23) O 12 0.00000 5.32734 365. RY*( 24) O 12 0.00000 5.32054 366. RY*( 25) O 12 0.00000 5.07247 367. RY*( 26) O 12 0.00000 5.07247 368. RY*( 1) O 13 0.00294 1.04876 369. RY*( 2) O 13 0.00060 0.86184 370. RY*( 3) O 13 0.00060 0.86184 371. RY*( 4) O 13 0.00022 0.98232 372. RY*( 5) O 13 0.00006 1.64025 373. RY*( 6) O 13 0.00006 1.64025 374. RY*( 7) O 13 0.00002 4.82171 375. RY*( 8) O 13 0.00000 2.78935 376. RY*( 9) O 13 0.00001 2.33495 377. RY*( 10) O 13 0.00001 1.43093 378. RY*( 11) O 13 0.00000 6.13745 379. RY*( 12) O 13 0.00000 42.82019 380. RY*( 13) O 13 0.00000 6.27113 381. RY*( 14) O 13 0.00000 2.76801 382. RY*( 15) O 13 0.00000 6.27113 383. RY*( 16) O 13 0.00001 1.43396 384. RY*( 17) O 13 0.00000 6.14729 385. RY*( 18) O 13 0.00000 2.76801 386. RY*( 19) O 13 0.00000 6.62418 387. RY*( 20) O 13 0.00000 6.27505 388. RY*( 21) O 13 0.00000 5.72271 389. RY*( 22) O 13 0.00000 5.72271 390. RY*( 23) O 13 0.00000 5.32734 391. RY*( 24) O 13 0.00000 5.32054 392. RY*( 25) O 13 0.00000 5.07247 393. RY*( 26) O 13 0.00000 5.07247 394. BD*( 1)Cr 1 - C 2 0.05329 0.40377 395. BD*( 1)Cr 1 - C 3 0.05329 0.40377 396. BD*( 1)Cr 1 - C 4 0.05329 0.40377 397. BD*( 1)Cr 1 - C 5 0.05329 0.40377 398. BD*( 1)Cr 1 - C 6 0.05329 0.40377 399. BD*( 1)Cr 1 - C 7 0.05329 0.40377 400. BD*( 1) C 2 - O 8 0.00773 0.70951 401. BD*( 2) C 2 - O 8 0.11058 0.03038 404(r),410(r),407(r),414(r) 417(r),239(g),86(g),395(v) 397(v) 402. BD*( 3) C 2 - O 8 0.11058 0.03038 416(r),413(r),408(r),405(r) 411(r),240(g),87(g),398(v) 399(v) 403. BD*( 1) C 3 - O 9 0.00773 0.70951 404. BD*( 2) C 3 - O 9 0.11058 0.03038 401(r),407(r),410(r),413(r) 416(r),265(g),112(g),394(v) 396(v) 405. BD*( 3) C 3 - O 9 0.11058 0.03038 414(r),417(r),411(r),402(r) 408(r),266(g),113(g),398(v) 399(v) 406. BD*( 1) C 4 - O 10 0.00773 0.70951 407. BD*( 2) C 4 - O 10 0.11058 0.03038 410(r),404(r),401(r),417(r) 414(r),291(g),138(g),395(v) 397(v) 408. BD*( 3) C 4 - O 10 0.11058 0.03038 416(r),413(r),402(r),411(r) 405(r),292(g),139(g),398(v) 399(v) 409. BD*( 1) C 5 - O 11 0.00773 0.70951 410. BD*( 2) C 5 - O 11 0.11058 0.03038 407(r),401(r),404(r),416(r) 413(r),317(g),164(g),394(v) 396(v) 411. BD*( 3) C 5 - O 11 0.11058 0.03038 417(r),414(r),405(r),408(r) 402(r),318(g),165(g),398(v) 399(v) 412. BD*( 1) C 6 - O 12 0.00773 0.70951 413. BD*( 2) C 6 - O 12 0.11058 0.03038 402(r),408(r),416(r),404(r) 410(r),343(g),190(g),394(v) 396(v) 414. BD*( 3) C 6 - O 12 0.11058 0.03038 405(r),411(r),417(r),401(r) 407(r),344(g),191(g),395(v) 397(v) 415. BD*( 1) C 7 - O 13 0.00773 0.70951 416. BD*( 2) C 7 - O 13 0.11058 0.03038 402(r),408(r),413(r),410(r) 404(r),369(g),216(g),394(v) 396(v) 417. BD*( 3) C 7 - O 13 0.11058 0.03038 411(r),405(r),414(r),401(r) 407(r),370(g),217(g),395(v) 397(v) ------------------------------- Total Lewis 106.09701 ( 98.2380%) Valence non-Lewis 1.69308 ( 1.5677%) Rydberg non-Lewis 0.20990 ( 0.1944%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 25 26 28 32 30 40 41 42 43 44 Sorting of NBOs: 45 36 37 38 39 34 35 27 31 33 Sorting of NBOs: 29 22 7 16 10 13 19 52 51 49 Sorting of NBOs: 50 53 54 3 6 4 2 5 1 24 Sorting of NBOs: 9 8 23 17 18 14 15 12 11 20 Sorting of NBOs: 21 46 47 48 407 410 411 408 417 416 Sorting of NBOs: 402 401 414 413 405 404 394 398 399 396 Sorting of NBOs: 397 395 57 56 55 80 72 75 400 403 Sorting of NBOs: 406 409 415 412 58 134 212 108 186 160 Sorting of NBOs: 82 291 343 239 292 265 317 266 318 240 Sorting of NBOs: 344 370 369 62 64 267 241 345 293 371 Sorting of NBOs: 319 342 290 316 264 368 238 60 59 85 Sorting of NBOs: 214 136 189 188 84 163 215 162 110 137 Sorting of NBOs: 111 251 275 377 303 351 327 383 357 115 Sorting of NBOs: 219 193 167 141 89 117 145 170 92 223 Sorting of NBOs: 169 144 195 93 197 221 118 321 269 295 Sorting of NBOs: 243 373 372 346 347 294 242 268 320 281 Sorting of NBOs: 307 333 255 213 109 83 161 187 135 222 Sorting of NBOs: 196 119 171 143 91 96 148 172 120 202 Sorting of NBOs: 228 88 218 192 140 166 114 94 174 146 Sorting of NBOs: 122 224 200 198 226 123 149 175 97 78 Sorting of NBOs: 73 77 297 323 245 271 376 350 112 216 Sorting of NBOs: 190 191 86 164 138 87 217 165 113 139 Sorting of NBOs: 225 199 147 173 95 121 230 204 211 237 Sorting of NBOs: 210 236 246 324 298 272 279 331 249 301 Sorting of NBOs: 355 385 359 381 128 103 155 180 81 74 Sorting of NBOs: 349 375 98 150 176 124 299 277 329 247 Sorting of NBOs: 178 100 152 126 76 79 209 105 183 157 Sorting of NBOs: 131 235 201 227 234 208 179 153 101 127 Sorting of NBOs: 66 69 70 67 68 65 63 61 71 116 Sorting of NBOs: 168 142 194 90 220 182 130 156 104 181 Sorting of NBOs: 102 129 154 133 185 158 106 132 107 159 Sorting of NBOs: 184 207 206 233 232 205 231 244 322 296 Sorting of NBOs: 270 374 348 392 393 366 367 336 284 311 Sorting of NBOs: 259 283 257 309 335 391 261 287 339 313 Sorting of NBOs: 365 390 364 260 312 338 286 258 310 337 Sorting of NBOs: 285 340 288 263 315 363 388 362 389 262 Sorting of NBOs: 341 314 289 328 304 378 352 252 276 358 Sorting of NBOs: 384 382 380 356 354 326 248 274 300 278 Sorting of NBOs: 302 250 330 387 361 282 308 334 256 254 Sorting of NBOs: 306 332 280 386 360 229 203 125 99 177 Sorting of NBOs: 151 353 379 273 253 325 305 Reordering of NBOs for storage: 25 26 28 32 30 40 41 42 43 44 Reordering of NBOs for storage: 45 36 37 38 39 34 35 27 31 33 Reordering of NBOs for storage: 29 22 7 16 10 13 19 52 51 49 Reordering of NBOs for storage: 50 53 54 3 6 4 2 5 1 24 Reordering of NBOs for storage: 9 8 23 17 18 14 15 12 11 20 Reordering of NBOs for storage: 21 46 47 48 407 410 411 408 417 416 Reordering of NBOs for storage: 402 401 414 413 405 404 394 398 399 396 Reordering of NBOs for storage: 397 395 400 403 406 409 415 412 57 56 Reordering of NBOs for storage: 55 80 72 75 58 134 212 108 186 160 Reordering of NBOs for storage: 82 291 343 239 292 265 317 266 318 240 Reordering of NBOs for storage: 344 370 369 62 64 267 241 345 293 371 Reordering of NBOs for storage: 319 342 290 316 264 368 238 60 59 85 Reordering of NBOs for storage: 214 136 189 188 84 163 215 162 110 137 Reordering of NBOs for storage: 111 251 275 377 303 351 327 383 357 115 Reordering of NBOs for storage: 219 193 167 141 89 117 145 170 92 223 Reordering of NBOs for storage: 169 144 195 93 197 221 118 321 269 295 Reordering of NBOs for storage: 243 373 372 346 347 294 242 268 320 281 Reordering of NBOs for storage: 307 333 255 213 109 83 161 187 135 222 Reordering of NBOs for storage: 196 119 171 143 91 96 148 172 120 202 Reordering of NBOs for storage: 228 88 218 192 140 166 114 94 174 146 Reordering of NBOs for storage: 122 224 200 198 226 123 149 175 97 78 Reordering of NBOs for storage: 73 77 297 323 245 271 376 350 112 216 Reordering of NBOs for storage: 190 191 86 164 138 87 217 165 113 139 Reordering of NBOs for storage: 225 199 147 173 95 121 230 204 211 237 Reordering of NBOs for storage: 210 236 246 324 298 272 279 331 249 301 Reordering of NBOs for storage: 355 385 359 381 128 103 155 180 81 74 Reordering of NBOs for storage: 349 375 98 150 176 124 299 277 329 247 Reordering of NBOs for storage: 178 100 152 126 76 79 209 105 183 157 Reordering of NBOs for storage: 131 235 201 227 234 208 179 153 101 127 Reordering of NBOs for storage: 66 69 70 67 68 65 63 61 71 116 Reordering of NBOs for storage: 168 142 194 90 220 182 130 156 104 181 Reordering of NBOs for storage: 102 129 154 133 185 158 106 132 107 159 Reordering of NBOs for storage: 184 207 206 233 232 205 231 244 322 296 Reordering of NBOs for storage: 270 374 348 392 393 366 367 336 284 311 Reordering of NBOs for storage: 259 283 257 309 335 391 261 287 339 313 Reordering of NBOs for storage: 365 390 364 260 312 338 286 258 310 337 Reordering of NBOs for storage: 285 340 288 263 315 363 388 362 389 262 Reordering of NBOs for storage: 341 314 289 328 304 378 352 252 276 358 Reordering of NBOs for storage: 384 382 380 356 354 326 248 274 300 278 Reordering of NBOs for storage: 302 250 330 387 361 282 308 334 256 254 Reordering of NBOs for storage: 306 332 280 386 360 229 203 125 99 177 Reordering of NBOs for storage: 151 353 379 273 253 325 305 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR BD BD BD BD BD BD LP LP LP LP LP LP BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD LP LP LP BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* GSVD: LWork= -3348 too small for GESVD, short by 15390 words or 15390 for optimal perf. GSVD: LWork= -134673 too small for GESVD, short by 664290 words or 664290 for optimal perf. Leave Link 607 at Wed Oct 14 12:04:28 2020, MaxMem= 7068979123 cpu: 46.2 elap: 5.9 (Enter /opt/cms/q-ch/gaussian/A03/g16/l9999.exe) 1\1\GINC-NODE-AMG08\SP\RPBE1PBE\def2TZVP\C6Cr1O6\A.ZHUGAYEVYCH\14-Oct- 2020\0\\#P PBE1PBE Def2TZVP int(ultrafine) gfprint nosymm pop(NBO,Save NBOs) Density\\\0,1\Cr,0,0.,0.,0.\C,0,1.897809,0.,0.\C,0,0.,-1.897809, 0.\C,0,-1.897809,0.,0.\C,0,0.,1.897809,0.\C,0,0.,0.,1.897809\C,0,0.,0. ,-1.897809\O,0,3.034617,0.,0.\O,0,0.,-3.034617,0.\O,0,-3.034617,0.,0.\ O,0,0.,3.034617,0.\O,0,0.,0.,3.034617\O,0,0.,0.,-3.034617\\Version=ES6 4L-G16RevA.03\HF=-1723.8809671\RMSD=2.441e-09\Dipole=0.,0.,0.\Quadrupo le=0.,0.,0.,0.,0.,0.\PG=OH [O(Cr1),3C4(O1C1.C1O1)]\\@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 17 minutes 34.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 12.6 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 12:04:33 2020.