Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/40575/Gau-16954.inp -scrdir=/home/scan-user-1/run/40575/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 16955. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 10-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5285214.cx1/rwf ---------------------------------------------------------- # b3lyp/6-311g(d) pop=(nbo,full) geom=connectivity gfprint ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------------------- MO calculation for N4S4 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 1.43331 0.96619 N -1.32159 1.3215 0. N 1.32159 1.3215 0. S -1.43356 0. -0.96618 N -1.32159 -1.3215 0. S 0. -1.43331 0.96619 N 1.32159 -1.3215 0. S 1.43356 0. -0.96618 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.433306 0.966186 2 7 0 -1.321588 1.321495 -0.000002 3 7 0 1.321588 1.321495 -0.000002 4 16 0 -1.433560 0.000000 -0.966184 5 7 0 -1.321588 -1.321495 -0.000002 6 16 0 0.000000 -1.433306 0.966186 7 7 0 1.321588 -1.321495 -0.000002 8 16 0 1.433560 0.000000 -0.966184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.640919 0.000000 3 N 1.640919 2.643176 0.000000 4 S 2.800627 1.640852 3.204793 0.000000 5 N 3.204535 2.642990 3.737884 1.640852 0.000000 6 S 2.866612 3.204535 3.204535 2.800627 1.640919 7 N 3.204535 3.737884 2.642990 3.204793 2.643176 8 S 2.800627 3.204793 1.640852 2.867120 3.204793 6 7 8 6 S 0.000000 7 N 1.640919 0.000000 8 S 2.800627 1.640852 0.000000 Stoichiometry N4S4 Framework group C2V[SGV(S2),SGV'(S2),X(N4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 1.433306 0.966186 2 7 0 -1.321588 1.321495 -0.000002 3 7 0 1.321588 1.321495 -0.000002 4 16 0 -1.433560 0.000000 -0.966184 5 7 0 -1.321588 -1.321495 -0.000002 6 16 0 0.000000 -1.433306 0.966186 7 7 0 1.321588 -1.321495 -0.000002 8 16 0 1.433560 0.000000 -0.966184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4498757 1.4496247 1.1024277 Standard basis: 6-311G(d) (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 bf 1 - 1 0.000000000000 2.708555804622 1.825826769104 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 Atom S1 Shell 2 S 3 bf 2 - 2 0.000000000000 2.708555804622 1.825826769104 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 Atom S1 Shell 3 S 1 bf 3 - 3 0.000000000000 2.708555804622 1.825826769104 0.5560090000D+01 0.1000000000D+01 Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 2.708555804622 1.825826769104 0.2131830000D+01 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 2.708555804622 1.825826769104 0.4204030000D+00 0.1000000000D+01 Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 2.708555804622 1.825826769104 0.1360450000D+00 0.1000000000D+01 Atom S1 Shell 7 P 4 bf 7 - 9 0.000000000000 2.708555804622 1.825826769104 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 Atom S1 Shell 8 P 2 bf 10 - 12 0.000000000000 2.708555804622 1.825826769104 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 2.708555804622 1.825826769104 0.8079940000D+00 0.1000000000D+01 Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 2.708555804622 1.825826769104 0.2774600000D+00 0.1000000000D+01 Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 2.708555804622 1.825826769104 0.7714100000D-01 0.1000000000D+01 Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 2.708555804622 1.825826769104 0.6500000000D+00 0.1000000000D+01 Atom N2 Shell 13 S 6 bf 27 - 27 -2.497439380508 2.497263635978 -0.000003943776 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 Atom N2 Shell 14 SP 3 bf 28 - 31 -2.497439380508 2.497263635978 -0.000003943776 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 Atom N2 Shell 15 SP 1 bf 32 - 35 -2.497439380508 2.497263635978 -0.000003943776 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 16 SP 1 bf 36 - 39 -2.497439380508 2.497263635978 -0.000003943776 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 17 D 1 bf 40 - 44 -2.497439380508 2.497263635978 -0.000003943776 0.9130000000D+00 0.1000000000D+01 Atom N3 Shell 18 S 6 bf 45 - 45 2.497439380508 2.497263635978 -0.000003943776 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 Atom N3 Shell 19 SP 3 bf 46 - 49 2.497439380508 2.497263635978 -0.000003943776 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 Atom N3 Shell 20 SP 1 bf 50 - 53 2.497439380508 2.497263635978 -0.000003943776 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 21 SP 1 bf 54 - 57 2.497439380508 2.497263635978 -0.000003943776 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 22 D 1 bf 58 - 62 2.497439380508 2.497263635978 -0.000003943776 0.9130000000D+00 0.1000000000D+01 Atom S4 Shell 23 S 6 bf 63 - 63 -2.709035795060 0.000000000000 -1.825823318300 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 Atom S4 Shell 24 S 3 bf 64 - 64 -2.709035795060 0.000000000000 -1.825823318300 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 Atom S4 Shell 25 S 1 bf 65 - 65 -2.709035795060 0.000000000000 -1.825823318300 0.5560090000D+01 0.1000000000D+01 Atom S4 Shell 26 S 1 bf 66 - 66 -2.709035795060 0.000000000000 -1.825823318300 0.2131830000D+01 0.1000000000D+01 Atom S4 Shell 27 S 1 bf 67 - 67 -2.709035795060 0.000000000000 -1.825823318300 0.4204030000D+00 0.1000000000D+01 Atom S4 Shell 28 S 1 bf 68 - 68 -2.709035795060 0.000000000000 -1.825823318300 0.1360450000D+00 0.1000000000D+01 Atom S4 Shell 29 P 4 bf 69 - 71 -2.709035795060 0.000000000000 -1.825823318300 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 Atom S4 Shell 30 P 2 bf 72 - 74 -2.709035795060 0.000000000000 -1.825823318300 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 Atom S4 Shell 31 P 1 bf 75 - 77 -2.709035795060 0.000000000000 -1.825823318300 0.8079940000D+00 0.1000000000D+01 Atom S4 Shell 32 P 1 bf 78 - 80 -2.709035795060 0.000000000000 -1.825823318300 0.2774600000D+00 0.1000000000D+01 Atom S4 Shell 33 P 1 bf 81 - 83 -2.709035795060 0.000000000000 -1.825823318300 0.7714100000D-01 0.1000000000D+01 Atom S4 Shell 34 D 1 bf 84 - 88 -2.709035795060 0.000000000000 -1.825823318300 0.6500000000D+00 0.1000000000D+01 Atom N5 Shell 35 S 6 bf 89 - 89 -2.497439380508 -2.497263635978 -0.000003943776 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 Atom N5 Shell 36 SP 3 bf 90 - 93 -2.497439380508 -2.497263635978 -0.000003943776 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 Atom N5 Shell 37 SP 1 bf 94 - 97 -2.497439380508 -2.497263635978 -0.000003943776 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 38 SP 1 bf 98 - 101 -2.497439380508 -2.497263635978 -0.000003943776 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 39 D 1 bf 102 - 106 -2.497439380508 -2.497263635978 -0.000003943776 0.9130000000D+00 0.1000000000D+01 Atom S6 Shell 40 S 6 bf 107 - 107 0.000000000000 -2.708555804622 1.825826769104 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 Atom S6 Shell 41 S 3 bf 108 - 108 0.000000000000 -2.708555804622 1.825826769104 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 Atom S6 Shell 42 S 1 bf 109 - 109 0.000000000000 -2.708555804622 1.825826769104 0.5560090000D+01 0.1000000000D+01 Atom S6 Shell 43 S 1 bf 110 - 110 0.000000000000 -2.708555804622 1.825826769104 0.2131830000D+01 0.1000000000D+01 Atom S6 Shell 44 S 1 bf 111 - 111 0.000000000000 -2.708555804622 1.825826769104 0.4204030000D+00 0.1000000000D+01 Atom S6 Shell 45 S 1 bf 112 - 112 0.000000000000 -2.708555804622 1.825826769104 0.1360450000D+00 0.1000000000D+01 Atom S6 Shell 46 P 4 bf 113 - 115 0.000000000000 -2.708555804622 1.825826769104 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 Atom S6 Shell 47 P 2 bf 116 - 118 0.000000000000 -2.708555804622 1.825826769104 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 Atom S6 Shell 48 P 1 bf 119 - 121 0.000000000000 -2.708555804622 1.825826769104 0.8079940000D+00 0.1000000000D+01 Atom S6 Shell 49 P 1 bf 122 - 124 0.000000000000 -2.708555804622 1.825826769104 0.2774600000D+00 0.1000000000D+01 Atom S6 Shell 50 P 1 bf 125 - 127 0.000000000000 -2.708555804622 1.825826769104 0.7714100000D-01 0.1000000000D+01 Atom S6 Shell 51 D 1 bf 128 - 132 0.000000000000 -2.708555804622 1.825826769104 0.6500000000D+00 0.1000000000D+01 Atom N7 Shell 52 S 6 bf 133 - 133 2.497439380508 -2.497263635978 -0.000003943776 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 Atom N7 Shell 53 SP 3 bf 134 - 137 2.497439380508 -2.497263635978 -0.000003943776 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 Atom N7 Shell 54 SP 1 bf 138 - 141 2.497439380508 -2.497263635978 -0.000003943776 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 Atom N7 Shell 55 SP 1 bf 142 - 145 2.497439380508 -2.497263635978 -0.000003943776 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 Atom N7 Shell 56 D 1 bf 146 - 150 2.497439380508 -2.497263635978 -0.000003943776 0.9130000000D+00 0.1000000000D+01 Atom S8 Shell 57 S 6 bf 151 - 151 2.709035795060 0.000000000000 -1.825823318300 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 Atom S8 Shell 58 S 3 bf 152 - 152 2.709035795060 0.000000000000 -1.825823318300 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 Atom S8 Shell 59 S 1 bf 153 - 153 2.709035795060 0.000000000000 -1.825823318300 0.5560090000D+01 0.1000000000D+01 Atom S8 Shell 60 S 1 bf 154 - 154 2.709035795060 0.000000000000 -1.825823318300 0.2131830000D+01 0.1000000000D+01 Atom S8 Shell 61 S 1 bf 155 - 155 2.709035795060 0.000000000000 -1.825823318300 0.4204030000D+00 0.1000000000D+01 Atom S8 Shell 62 S 1 bf 156 - 156 2.709035795060 0.000000000000 -1.825823318300 0.1360450000D+00 0.1000000000D+01 Atom S8 Shell 63 P 4 bf 157 - 159 2.709035795060 0.000000000000 -1.825823318300 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 Atom S8 Shell 64 P 2 bf 160 - 162 2.709035795060 0.000000000000 -1.825823318300 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 Atom S8 Shell 65 P 1 bf 163 - 165 2.709035795060 0.000000000000 -1.825823318300 0.8079940000D+00 0.1000000000D+01 Atom S8 Shell 66 P 1 bf 166 - 168 2.709035795060 0.000000000000 -1.825823318300 0.2774600000D+00 0.1000000000D+01 Atom S8 Shell 67 P 1 bf 169 - 171 2.709035795060 0.000000000000 -1.825823318300 0.7714100000D-01 0.1000000000D+01 Atom S8 Shell 68 D 1 bf 172 - 176 2.709035795060 0.000000000000 -1.825823318300 0.6500000000D+00 0.1000000000D+01 There are 56 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 176 basis functions, 312 primitive gaussians, 184 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 778.0162345223 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 176 RedAO= T NBF= 56 32 44 44 NBsUse= 176 1.00D-06 NBFU= 56 32 44 44 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (A1) Virtual (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=148203670. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1811.71486148 A.U. after 13 cycles Convg = 0.5515D-08 -V/T = 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (A1) Virtual (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.97852 -88.97852 -88.97850 -88.97850 -14.36653 Alpha occ. eigenvalues -- -14.36652 -14.36652 -14.36651 -8.05723 -8.05722 Alpha occ. eigenvalues -- -8.05721 -8.05719 -6.02101 -6.02101 -6.02100 Alpha occ. eigenvalues -- -6.02100 -6.01586 -6.01586 -6.01585 -6.01585 Alpha occ. eigenvalues -- -6.01406 -6.01406 -6.01405 -6.01405 -1.04392 Alpha occ. eigenvalues -- -0.97543 -0.97540 -0.87100 -0.82900 -0.69232 Alpha occ. eigenvalues -- -0.69231 -0.56128 -0.55005 -0.50572 -0.49567 Alpha occ. eigenvalues -- -0.43784 -0.43783 -0.39825 -0.39822 -0.36056 Alpha occ. eigenvalues -- -0.36054 -0.33244 -0.31241 -0.29104 -0.27681 Alpha occ. eigenvalues -- -0.26706 Alpha virt. eigenvalues -- -0.13478 -0.13477 -0.04743 -0.00277 0.00417 Alpha virt. eigenvalues -- 0.00418 0.04509 0.05534 0.05535 0.09348 Alpha virt. eigenvalues -- 0.11289 0.11289 0.13813 0.17106 0.18976 Alpha virt. eigenvalues -- 0.19110 0.19155 0.19156 0.22196 0.22474 Alpha virt. eigenvalues -- 0.22475 0.24144 0.35756 0.39471 0.48937 Alpha virt. eigenvalues -- 0.48940 0.52701 0.53458 0.55931 0.57296 Alpha virt. eigenvalues -- 0.57302 0.58554 0.58919 0.58920 0.62893 Alpha virt. eigenvalues -- 0.66666 0.70102 0.70105 0.75048 0.77403 Alpha virt. eigenvalues -- 0.80297 0.80349 0.80352 0.82619 0.83296 Alpha virt. eigenvalues -- 0.83297 0.85471 0.86446 0.86450 0.87476 Alpha virt. eigenvalues -- 0.88034 0.90754 0.90757 0.94131 0.94138 Alpha virt. eigenvalues -- 0.95568 0.96164 0.97785 1.09589 1.09590 Alpha virt. eigenvalues -- 1.13187 1.24716 1.34918 1.45537 1.53371 Alpha virt. eigenvalues -- 1.54683 1.54690 1.64344 1.65613 1.65619 Alpha virt. eigenvalues -- 1.70110 1.71405 1.72289 1.72291 1.95447 Alpha virt. eigenvalues -- 1.98181 1.98185 2.02736 2.03759 2.05443 Alpha virt. eigenvalues -- 2.11768 2.15405 2.15405 2.19589 2.19592 Alpha virt. eigenvalues -- 2.25130 2.37442 2.42464 2.42468 2.47461 Alpha virt. eigenvalues -- 2.56749 2.56754 2.57553 2.64701 3.66065 Alpha virt. eigenvalues -- 3.69859 3.71227 3.71230 3.72059 3.79114 Alpha virt. eigenvalues -- 3.79119 3.83127 3.83147 3.94198 3.94202 Alpha virt. eigenvalues -- 4.06480 7.61626 7.72138 7.77155 7.77159 Alpha virt. eigenvalues -- 17.03616 17.07976 17.15711 17.16871 17.16875 Alpha virt. eigenvalues -- 17.20906 17.24002 17.24009 17.29199 17.30752 Alpha virt. eigenvalues -- 17.35101 17.35108 35.20126 35.23911 35.23915 Alpha virt. eigenvalues -- 35.29443 188.70332 188.81256 188.89638 188.89641 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (B1)--O (A1)--O (A2)--O Eigenvalues -- -88.97852 -88.97852 -88.97850 -88.97850 -14.36653 1 1 S 1S 0.29055 0.29018 0.00000 0.01461 0.00000 2 2S 0.46271 0.46213 0.00000 0.02327 0.00000 3 3S 0.01082 0.01078 0.00000 0.00053 0.00000 4 4S -0.00319 -0.00313 0.00000 -0.00014 0.00000 5 5S 0.00125 0.00106 0.00000 -0.00002 0.00000 6 6S -0.00100 -0.00048 0.00000 0.00021 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY -0.00002 -0.00002 0.00000 0.00000 0.00000 9 7PZ -0.00008 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3S -0.00002 0.00000 0.00002 0.00000 -0.00719 51 3PX 0.00005 0.00005 0.00002 -0.00001 0.00013 52 3PY -0.00002 -0.00001 -0.00005 0.00005 0.00013 53 3PZ -0.00003 -0.00004 -0.00003 0.00003 0.00000 54 4S 0.00018 -0.00004 -0.00018 -0.00004 0.00452 55 4PX -0.00008 0.00001 -0.00002 0.00006 -0.00074 56 4PY 0.00002 0.00006 0.00008 0.00002 -0.00074 57 4PZ 0.00004 0.00001 0.00004 -0.00001 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00004 0.00005 0.00000 0.00001 -0.00004 60 5D-1 0.00000 -0.00001 0.00004 -0.00005 0.00004 61 5D+2 -0.00002 -0.00003 -0.00002 0.00003 0.00000 62 5D-2 0.00001 0.00000 -0.00001 0.00000 0.00003 63 4 S 1S 0.00000 -0.01461 0.29055 0.29018 0.00000 64 2S 0.00000 -0.02326 0.46271 0.46213 0.00000 65 3S 0.00000 -0.00055 0.01082 0.01078 0.00000 66 4S 0.00000 0.00018 -0.00319 -0.00313 0.00000 67 5S 0.00000 -0.00012 0.00125 0.00105 0.00000 68 6S 0.00000 0.00026 -0.00100 -0.00046 0.00000 69 7PX 0.00000 0.00000 0.00002 0.00002 0.00000 70 7PY 0.00000 0.00000 0.00000 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2PX -0.00002 0.00002 -0.00001 0.00000 -0.00052 92 2PY 0.00001 0.00000 0.00002 0.00002 -0.00052 93 2PZ -0.00002 0.00002 -0.00002 -0.00002 0.00000 94 3S 0.00002 0.00000 -0.00002 0.00000 -0.00719 95 3PX 0.00005 -0.00005 0.00002 0.00001 -0.00013 96 3PY -0.00002 0.00001 -0.00005 -0.00005 -0.00013 97 3PZ 0.00003 -0.00004 0.00003 0.00003 0.00000 98 4S -0.00018 -0.00004 0.00018 -0.00004 0.00452 99 4PX -0.00008 -0.00001 -0.00002 -0.00006 0.00074 100 4PY 0.00002 -0.00006 0.00008 -0.00002 0.00074 101 4PZ -0.00004 0.00001 -0.00004 -0.00001 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00004 -0.00005 0.00000 -0.00001 0.00004 104 5D-1 0.00000 0.00001 0.00004 0.00005 -0.00004 105 5D+2 0.00002 -0.00003 0.00002 0.00003 0.00000 106 5D-2 -0.00001 0.00000 0.00001 0.00000 0.00003 107 6 S 1S -0.29055 0.29018 0.00000 0.01461 0.00000 108 2S -0.46271 0.46213 0.00000 0.02327 0.00000 109 3S -0.01082 0.01078 0.00000 0.00053 0.00000 110 4S 0.00319 -0.00313 0.00000 -0.00014 0.00000 111 5S 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1S 0.00000 -0.01461 -0.29055 0.29018 0.00000 152 2S 0.00000 -0.02326 -0.46271 0.46213 0.00000 153 3S 0.00000 -0.00055 -0.01082 0.01078 0.00000 154 4S 0.00000 0.00018 0.00319 -0.00313 0.00000 155 5S 0.00000 -0.00012 -0.00125 0.00105 0.00000 156 6S 0.00000 0.00026 0.00100 -0.00046 0.00000 157 7PX 0.00000 0.00000 0.00002 -0.00002 0.00000 158 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 7PZ 0.00000 -0.00001 -0.00008 0.00008 0.00000 160 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 161 8PY 0.00000 0.00000 0.00000 0.00000 0.00002 162 8PZ 0.00000 0.00001 0.00003 -0.00002 0.00000 163 9PX 0.00000 0.00001 0.00003 0.00003 0.00000 164 9PY -0.00001 0.00000 0.00000 0.00000 -0.00015 165 9PZ 0.00000 -0.00004 -0.00004 0.00000 0.00000 166 10PX 0.00000 -0.00003 -0.00003 -0.00008 0.00000 167 10PY 0.00000 0.00000 0.00000 0.00000 -0.00059 168 10PZ 0.00000 0.00009 0.00005 0.00009 0.00000 169 11PX 0.00000 -0.00004 -0.00019 0.00005 0.00000 170 11PY 0.00006 0.00000 0.00000 0.00000 -0.00068 171 11PZ 0.00000 0.00006 0.00017 -0.00012 0.00000 172 12D 0 0.00000 0.00001 -0.00001 0.00000 0.00000 173 12D+1 0.00000 -0.00002 -0.00001 0.00000 0.00000 174 12D-1 0.00000 0.00000 0.00000 0.00000 0.00003 175 12D+2 0.00000 0.00000 0.00002 -0.00002 0.00000 176 12D-2 0.00000 0.00000 0.00000 0.00000 0.00013 6 7 8 9 10 (B2)--O (B1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -14.36652 -14.36652 -14.36651 -8.05723 -8.05722 1 1 S 1S 0.00000 0.00000 0.00000 -0.08461 0.00000 2 2S 0.00002 0.00000 0.00001 -0.22644 0.00000 3 3S -0.00012 0.00000 -0.00010 0.36605 0.00000 4 4S 0.00024 0.00000 0.00018 0.41925 0.00000 5 5S -0.00089 0.00000 -0.00035 0.03865 0.00000 6 6S 0.00439 0.00000 0.00248 -0.01925 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00001 0.00000 0.00000 -0.00062 0.00000 9 7PZ 0.00001 0.00000 0.00001 -0.00209 0.00000 10 8PX 0.00000 0.00003 0.00000 0.00000 -0.00003 11 8PY -0.00006 0.00000 0.00002 -0.00127 0.00000 12 8PZ -0.00005 0.00000 -0.00001 -0.00448 0.00000 13 9PX 0.00000 -0.00022 0.00000 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0.00001 153 3S 0.00000 0.00000 0.00002 0.00000 -0.00015 154 4S 0.00000 0.00000 0.00009 0.00000 -0.00086 155 5S 0.00142 0.00037 -0.00338 -0.00007 0.01174 156 6S 0.00064 -0.00167 -0.02789 0.00004 0.00305 157 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 7PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 159 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 160 8PX 0.00000 0.00000 0.00000 -0.00006 -0.00001 161 8PY 0.00000 0.00000 -0.00017 0.00000 -0.00058 162 8PZ 0.00000 0.00000 -0.00010 -0.00001 -0.00063 163 9PX 0.00001 0.00001 0.00003 0.00108 0.00008 164 9PY 0.00063 0.00058 0.00271 -0.00001 0.00679 165 9PZ 0.00062 0.00014 0.00173 0.00011 0.00739 166 10PX 0.00005 0.00009 0.00028 0.00855 0.00031 167 10PY 0.00263 0.00506 0.01205 -0.00007 0.01238 168 10PZ 0.00561 0.00046 0.00632 0.00042 0.02950 169 11PX 0.00001 0.00001 0.00011 0.00141 0.00006 170 11PY 0.00004 0.00046 -0.00253 0.00002 0.00051 171 11PZ 0.00052 -0.00009 -0.00207 0.00008 0.00298 172 12D 0 0.00016 0.00022 -0.00004 0.00001 0.00118 173 12D+1 0.00003 0.00001 -0.00006 0.00110 0.00016 174 12D-1 0.00149 0.00006 0.00460 0.00025 0.00800 175 12D+2 -0.00014 0.00083 0.00311 0.00009 -0.00038 176 12D-2 0.00003 0.00006 -0.00014 0.00276 0.00015 141 142 143 144 145 141 3PZ 0.24864 142 4S 0.00000 0.63896 143 4PX 0.00000 0.00000 0.22720 144 4PY 0.00000 0.00000 0.00000 0.22722 145 4PZ 0.15593 0.00000 0.00000 0.00000 0.26955 146 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 147 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 148 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 149 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 150 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 151 8 S 1S 0.00000 -0.00002 0.00000 0.00001 -0.00001 152 2S 0.00000 -0.00022 -0.00001 0.00010 -0.00009 153 3S -0.00004 0.00188 0.00007 -0.00077 0.00082 154 4S -0.00023 0.00642 0.00023 -0.00282 0.00232 155 5S 0.00371 -0.04293 -0.00117 0.01576 -0.00790 156 6S -0.00940 -0.10022 -0.00024 -0.00127 -0.04730 157 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000 158 7PY -0.00003 -0.00004 0.00000 -0.00007 -0.00010 159 7PZ -0.00001 -0.00004 0.00000 -0.00014 -0.00001 160 8PX -0.00001 -0.00002 -0.00060 0.00002 -0.00001 161 8PY -0.00059 -0.00059 0.00006 -0.00094 -0.00137 162 8PZ -0.00013 -0.00053 0.00001 -0.00189 -0.00009 163 9PX 0.00014 0.00020 0.00429 -0.00011 0.00007 164 9PY 0.00680 0.00390 -0.00036 0.00607 0.00868 165 9PZ 0.00139 0.00437 -0.00004 0.01228 0.00024 166 10PX 0.00051 0.00104 0.02055 -0.00062 -0.00014 167 10PY 0.02687 0.00704 -0.00124 0.00644 0.03115 168 10PZ 0.00156 0.01001 -0.00017 0.04255 -0.00177 169 11PX 0.00006 0.00062 0.00418 -0.00018 -0.00019 170 11PY 0.00266 -0.00804 -0.00010 0.00400 0.00606 171 11PZ -0.00069 -0.00346 0.00001 0.00646 -0.00009 172 12D 0 0.00194 -0.00005 0.00001 0.00216 0.00432 173 12D+1 0.00006 -0.00008 0.00185 0.00013 0.00000 174 12D-1 0.00033 0.00398 0.00017 0.00353 -0.00002 175 12D+2 0.00473 0.00353 0.00006 0.00007 0.00435 176 12D-2 0.00032 -0.00015 0.00531 0.00007 0.00027 146 147 148 149 150 146 5D 0 0.00075 147 5D+1 0.00000 0.00146 148 5D-1 0.00000 0.00000 0.00146 149 5D+2 0.00000 0.00000 0.00000 0.00204 150 5D-2 0.00000 0.00000 0.00000 0.00000 0.00186 151 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 -0.00002 -0.00001 0.00000 154 4S 0.00000 0.00000 -0.00012 -0.00006 0.00000 155 5S 0.00000 0.00000 0.00124 0.00059 -0.00001 156 6S 0.00000 0.00001 0.00006 0.00010 0.00000 157 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 8PX 0.00000 -0.00001 0.00000 0.00000 -0.00001 161 8PY 0.00000 0.00000 -0.00008 -0.00003 0.00000 162 8PZ -0.00001 0.00000 -0.00002 -0.00005 0.00000 163 9PX 0.00000 0.00012 0.00002 0.00000 0.00025 164 9PY -0.00001 -0.00003 0.00079 0.00025 -0.00004 165 9PZ 0.00015 -0.00001 0.00022 0.00056 -0.00002 166 10PX 0.00000 0.00070 0.00004 0.00001 0.00140 167 10PY -0.00001 -0.00009 0.00126 0.00016 -0.00004 168 10PZ 0.00074 -0.00001 0.00017 0.00130 -0.00007 169 11PX 0.00000 0.00011 0.00000 0.00001 0.00017 170 11PY 0.00002 0.00000 -0.00001 0.00002 0.00000 171 11PZ 0.00008 0.00000 -0.00002 0.00005 0.00000 172 12D 0 0.00011 -0.00001 0.00007 0.00013 -0.00001 173 12D+1 0.00000 0.00002 0.00001 -0.00001 0.00015 174 12D-1 0.00001 0.00001 0.00020 0.00032 -0.00004 175 12D+2 0.00002 -0.00004 0.00029 0.00001 0.00002 176 12D-2 -0.00001 0.00005 0.00002 -0.00004 0.00019 151 152 153 154 155 151 8 S 1S 0.36901 152 2S 0.45183 1.08352 153 3S -0.02846 -0.20771 0.63957 154 4S -0.01959 -0.15374 0.66927 1.00448 155 5S 0.00144 0.01294 -0.10157 -0.32239 1.07964 156 6S 0.00060 0.00545 -0.04268 -0.13512 0.57238 157 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 173 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 174 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 175 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 176 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 6S 0.70928 157 7PX 0.00000 0.30358 158 7PY 0.00000 0.00000 0.29755 159 7PZ 0.00000 0.00000 0.00000 0.30237 160 8PX 0.00000 0.32378 0.00000 0.00000 1.06273 161 8PY 0.00000 0.00000 0.31787 0.00000 0.00000 162 8PZ 0.00000 0.00000 0.00000 0.32273 0.00000 163 9PX 0.00000 -0.00026 0.00000 0.00000 -0.00266 164 9PY 0.00000 0.00000 0.00126 0.00000 0.00000 165 9PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 166 10PX 0.00000 -0.00353 0.00000 0.00000 -0.04179 167 10PY 0.00000 0.00000 -0.00187 0.00000 0.00000 168 10PZ 0.00000 0.00000 0.00000 -0.00285 0.00000 169 11PX 0.00000 -0.00023 0.00000 0.00000 -0.00309 170 11PY 0.00000 0.00000 -0.00001 0.00000 0.00000 171 11PZ 0.00000 0.00000 0.00000 -0.00012 0.00000 172 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 173 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 174 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 175 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 176 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 8PY 1.04507 162 8PZ 0.00000 1.06009 163 9PX 0.00000 0.00000 0.13214 164 9PY 0.00987 0.00000 0.00000 0.10604 165 9PZ 0.00000 -0.00235 0.00000 0.00000 0.13794 166 10PX 0.00000 0.00000 0.19182 0.00000 0.00000 167 10PY -0.02262 0.00000 0.00000 0.10210 0.00000 168 10PZ 0.00000 -0.03416 0.00000 0.00000 0.15910 169 11PX 0.00000 0.00000 0.02213 0.00000 0.00000 170 11PY -0.00012 0.00000 0.00000 0.00156 0.00000 171 11PZ 0.00000 -0.00168 0.00000 0.00000 0.01266 172 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 173 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 174 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 175 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 176 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 10PX 0.58902 167 10PY 0.00000 0.22164 168 10PZ 0.00000 0.00000 0.39545 169 11PX 0.12522 0.00000 0.00000 0.07506 170 11PY 0.00000 0.01233 0.00000 0.00000 0.01321 171 11PZ 0.00000 0.00000 0.06101 0.00000 0.00000 172 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 173 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 174 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 175 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 176 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 11PZ 0.03093 172 12D 0 0.00000 0.01088 173 12D+1 0.00000 0.00000 0.00516 174 12D-1 0.00000 0.00000 0.00000 0.01851 175 12D+2 0.00000 0.00000 0.00000 0.00000 0.01467 176 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 176 176 12D-2 0.00986 Gross orbital populations: 1 1 1 S 1S 0.77477 2 2S 1.19177 3 3S 0.93283 4 4S 1.05568 5 5S 1.18129 6 6S 0.73577 7 7PX 0.61428 8 7PY 0.62325 9 7PZ 0.62157 10 8PX 1.34169 11 8PY 1.33755 12 8PZ 1.33822 13 9PX 0.29265 14 9PY 0.35516 15 9PZ 0.36093 16 10PX 0.50290 17 10PY 0.92654 18 10PZ 0.73556 19 11PX 0.03541 20 11PY 0.19549 21 11PZ 0.07462 22 12D 0 0.03102 23 12D+1 0.06346 24 12D-1 0.01362 25 12D+2 0.04862 26 12D-2 0.02882 27 2 N 1S 1.09511 28 2S 0.89636 29 2PX 0.24037 30 2PY 0.24040 31 2PZ 0.25842 32 3S 0.94844 33 3PX 0.54936 34 3PY 0.54941 35 3PZ 0.58605 36 4S 0.80656 37 4PX 0.46357 38 4PY 0.46360 39 4PZ 0.45888 40 5D 0 0.00300 41 5D+1 0.00644 42 5D-1 0.00644 43 5D+2 0.00850 44 5D-2 0.00563 45 3 N 1S 1.09511 46 2S 0.89636 47 2PX 0.24037 48 2PY 0.24040 49 2PZ 0.25842 50 3S 0.94844 51 3PX 0.54936 52 3PY 0.54941 53 3PZ 0.58605 54 4S 0.80656 55 4PX 0.46357 56 4PY 0.46360 57 4PZ 0.45888 58 5D 0 0.00300 59 5D+1 0.00644 60 5D-1 0.00644 61 5D+2 0.00850 62 5D-2 0.00563 63 4 S 1S 0.77477 64 2S 1.19177 65 3S 0.93282 66 4S 1.05568 67 5S 1.18127 68 6S 0.73575 69 7PX 0.62325 70 7PY 0.61428 71 7PZ 0.62157 72 8PX 1.33755 73 8PY 1.34169 74 8PZ 1.33822 75 9PX 0.35518 76 9PY 0.29266 77 9PZ 0.36094 78 10PX 0.92654 79 10PY 0.50287 80 10PZ 0.73551 81 11PX 0.19553 82 11PY 0.03541 83 11PZ 0.07459 84 12D 0 0.03103 85 12D+1 0.01362 86 12D-1 0.06348 87 12D+2 0.04861 88 12D-2 0.02882 89 5 N 1S 1.09511 90 2S 0.89636 91 2PX 0.24037 92 2PY 0.24040 93 2PZ 0.25842 94 3S 0.94844 95 3PX 0.54936 96 3PY 0.54941 97 3PZ 0.58605 98 4S 0.80656 99 4PX 0.46357 100 4PY 0.46360 101 4PZ 0.45888 102 5D 0 0.00300 103 5D+1 0.00644 104 5D-1 0.00644 105 5D+2 0.00850 106 5D-2 0.00563 107 6 S 1S 0.77477 108 2S 1.19177 109 3S 0.93283 110 4S 1.05568 111 5S 1.18129 112 6S 0.73577 113 7PX 0.61428 114 7PY 0.62325 115 7PZ 0.62157 116 8PX 1.34169 117 8PY 1.33755 118 8PZ 1.33822 119 9PX 0.29265 120 9PY 0.35516 121 9PZ 0.36093 122 10PX 0.50290 123 10PY 0.92654 124 10PZ 0.73556 125 11PX 0.03541 126 11PY 0.19549 127 11PZ 0.07462 128 12D 0 0.03102 129 12D+1 0.06346 130 12D-1 0.01362 131 12D+2 0.04862 132 12D-2 0.02882 133 7 N 1S 1.09511 134 2S 0.89636 135 2PX 0.24037 136 2PY 0.24040 137 2PZ 0.25842 138 3S 0.94844 139 3PX 0.54936 140 3PY 0.54941 141 3PZ 0.58605 142 4S 0.80656 143 4PX 0.46357 144 4PY 0.46360 145 4PZ 0.45888 146 5D 0 0.00300 147 5D+1 0.00644 148 5D-1 0.00644 149 5D+2 0.00850 150 5D-2 0.00563 151 8 S 1S 0.77477 152 2S 1.19177 153 3S 0.93282 154 4S 1.05568 155 5S 1.18127 156 6S 0.73575 157 7PX 0.62325 158 7PY 0.61428 159 7PZ 0.62157 160 8PX 1.33755 161 8PY 1.34169 162 8PZ 1.33822 163 9PX 0.35518 164 9PY 0.29266 165 9PZ 0.36094 166 10PX 0.92654 167 10PY 0.50287 168 10PZ 0.73551 169 11PX 0.19553 170 11PY 0.03541 171 11PZ 0.07459 172 12D 0 0.03103 173 12D+1 0.01362 174 12D-1 0.06348 175 12D+2 0.04861 176 12D-2 0.02882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.214758 0.176261 0.176261 -0.128415 -0.033101 0.169213 2 N 0.176261 7.379063 -0.040791 0.176290 -0.040807 -0.033101 3 N 0.176261 -0.040791 7.379063 -0.033079 0.002714 -0.033101 4 S -0.128415 0.176290 -0.033079 15.214635 0.176290 -0.128415 5 N -0.033101 -0.040807 0.002714 0.176290 7.379063 0.176261 6 S 0.169213 -0.033101 -0.033101 -0.128415 0.176261 15.214758 7 N -0.033101 0.002714 -0.040807 -0.033079 -0.040791 0.176261 8 S -0.128415 -0.033079 0.176290 0.169210 -0.033079 -0.128415 7 8 1 S -0.033101 -0.128415 2 N 0.002714 -0.033079 3 N -0.040807 0.176290 4 S -0.033079 0.169210 5 N -0.040791 -0.033079 6 S 0.176261 -0.128415 7 N 7.379063 0.176290 8 S 0.176290 15.214635 Mulliken atomic charges: 1 1 S 0.586538 2 N -0.586551 3 N -0.586551 4 S 0.586563 5 N -0.586551 6 S 0.586538 7 N -0.586551 8 S 0.586563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.586538 2 N -0.586551 3 N -0.586551 4 S 0.586563 5 N -0.586551 6 S 0.586538 7 N -0.586551 8 S 0.586563 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1199.6146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.9300 YY= -78.9321 ZZ= -67.2942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8779 YY= -3.8800 ZZ= 7.7579 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0008 XYY= 0.0000 XXY= 0.0000 XXZ= -4.6728 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6702 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -652.6331 YYYY= -652.5033 ZZZZ= -349.3960 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -243.2551 XXZZ= -157.7971 YYZZ= -157.7775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.780162345223D+02 E-N=-5.853886634377D+03 KE= 1.809166603016D+03 Symmetry A1 KE= 7.771357959032D+02 Symmetry A2 KE= 1.309257997879D+02 Symmetry B1 KE= 4.505522813392D+02 Symmetry B2 KE= 4.505527259860D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -88.978517 121.054446 2 (A1)--O -88.978516 121.054634 3 (B1)--O -88.978505 121.054446 4 (A1)--O -88.978504 121.054649 5 (A2)--O -14.366533 22.056830 6 (B2)--O -14.366520 22.058260 7 (B1)--O -14.366520 22.058261 8 (A1)--O -14.366510 22.059347 9 (B2)--O -8.057234 18.433719 10 (B1)--O -8.057224 18.433715 11 (A1)--O -8.057215 18.433654 12 (A1)--O -8.057195 18.433711 13 (A2)--O -6.021010 17.582944 14 (B1)--O -6.021008 17.583184 15 (A2)--O -6.021000 17.583120 16 (B2)--O -6.020999 17.583178 17 (A1)--O -6.015856 17.597684 18 (B2)--O -6.015855 17.597677 19 (B1)--O -6.015845 17.597673 20 (A1)--O -6.015845 17.597782 21 (B2)--O -6.014063 17.601948 22 (A1)--O -6.014055 17.603206 23 (B1)--O -6.014054 17.601945 24 (A1)--O -6.014046 17.603075 25 (A1)--O -1.043924 2.092630 26 (B1)--O -0.975433 2.285268 27 (B2)--O -0.975402 2.285280 28 (A2)--O -0.870995 2.313783 29 (A1)--O -0.829000 2.629849 30 (B2)--O -0.692321 2.538834 31 (B1)--O -0.692308 2.538722 32 (A2)--O -0.561277 2.132975 33 (A1)--O -0.550049 2.561817 34 (A1)--O -0.505719 1.605923 35 (A1)--O -0.495669 1.782449 36 (B1)--O -0.437839 2.164718 37 (B2)--O -0.437829 2.164788 38 (B1)--O -0.398245 2.008152 39 (B2)--O -0.398219 2.008313 40 (B1)--O -0.360560 1.950057 41 (B2)--O -0.360537 1.949920 42 (A1)--O -0.332440 2.236907 43 (A2)--O -0.312410 1.932161 44 (A1)--O -0.291040 2.291000 45 (A2)--O -0.276809 1.861087 46 (A1)--O -0.267058 1.929582 47 (B1)--V -0.134781 2.403225 48 (B2)--V -0.134773 2.403413 49 (A2)--V -0.047434 2.246128 50 (A1)--V -0.002769 1.790579 51 (B1)--V 0.004172 1.900404 52 (B2)--V 0.004179 1.900742 53 (A1)--V 0.045092 1.359114 54 (B2)--V 0.055339 2.048708 55 (B1)--V 0.055354 2.048565 56 (A2)--V 0.093484 1.356657 57 (B1)--V 0.112886 1.057996 58 (B2)--V 0.112891 1.058040 59 (A1)--V 0.138133 1.481178 60 (A1)--V 0.171057 1.119360 61 (A1)--V 0.189756 1.410765 62 (A1)--V 0.191096 1.826664 63 (B2)--V 0.191552 1.426749 64 (B1)--V 0.191564 1.427327 65 (A2)--V 0.221959 1.358887 66 (B1)--V 0.224740 1.717810 67 (B2)--V 0.224746 1.717933 68 (A2)--V 0.241437 2.236297 69 (A1)--V 0.357557 2.964511 70 (A1)--V 0.394715 2.250012 71 (B1)--V 0.489372 2.276564 72 (B2)--V 0.489395 2.276515 73 (A1)--V 0.527007 2.247797 74 (A1)--V 0.534579 2.376693 75 (A2)--V 0.559305 1.845152 76 (B1)--V 0.572963 2.007267 77 (B2)--V 0.573016 2.007034 78 (A2)--V 0.585536 2.209161 79 (B2)--V 0.589189 2.455691 80 (B1)--V 0.589202 2.455565 81 (A1)--V 0.628925 2.235919 82 (A1)--V 0.666660 2.426180 83 (B1)--V 0.701024 2.397981 84 (B2)--V 0.701052 2.397896 85 (A1)--V 0.750475 2.790166 86 (A2)--V 0.774030 2.066345 87 (A2)--V 0.802967 2.498079 88 (B1)--V 0.803486 2.778213 89 (B2)--V 0.803517 2.778318 90 (A1)--V 0.826191 2.805966 91 (B2)--V 0.832959 2.049132 92 (B1)--V 0.832974 2.049147 93 (A1)--V 0.854707 2.350673 94 (B2)--V 0.864465 2.619816 95 (B1)--V 0.864501 2.619794 96 (A1)--V 0.874757 2.278731 97 (A2)--V 0.880342 2.282565 98 (B2)--V 0.907543 2.730720 99 (B1)--V 0.907571 2.731928 100 (B1)--V 0.941311 3.335665 101 (B2)--V 0.941382 3.336971 102 (A2)--V 0.955681 3.383952 103 (A2)--V 0.961641 3.557818 104 (A1)--V 0.977848 3.059833 105 (B1)--V 1.095887 3.312409 106 (B2)--V 1.095900 3.312450 107 (A1)--V 1.131868 3.099124 108 (A2)--V 1.247159 3.313308 109 (A1)--V 1.349180 5.673979 110 (A1)--V 1.455368 5.739436 111 (A1)--V 1.533714 5.438709 112 (B1)--V 1.546832 5.759608 113 (B2)--V 1.546899 5.759389 114 (A2)--V 1.643443 5.509038 115 (B1)--V 1.656134 5.470096 116 (B2)--V 1.656187 5.470050 117 (A1)--V 1.701103 5.604615 118 (A2)--V 1.714054 5.323648 119 (B1)--V 1.722895 5.238798 120 (B2)--V 1.722910 5.238659 121 (A2)--V 1.954471 3.447385 122 (B1)--V 1.981815 3.468586 123 (B2)--V 1.981845 3.468623 124 (A2)--V 2.027358 3.766846 125 (A2)--V 2.037595 3.565463 126 (A1)--V 2.054425 3.664903 127 (A1)--V 2.117682 3.563135 128 (B1)--V 2.154048 3.742223 129 (B2)--V 2.154053 3.742283 130 (B1)--V 2.195892 4.281747 131 (B2)--V 2.195920 4.282252 132 (A1)--V 2.251299 3.807241 133 (A1)--V 2.374420 4.242086 134 (B2)--V 2.424637 4.189133 135 (B1)--V 2.424676 4.189284 136 (A1)--V 2.474610 4.242954 137 (B1)--V 2.567491 4.234486 138 (B2)--V 2.567540 4.234650 139 (A2)--V 2.575533 4.315213 140 (A2)--V 2.647010 4.230215 141 (A1)--V 3.660649 8.875623 142 (A2)--V 3.698595 8.848612 143 (B2)--V 3.712271 8.884961 144 (B1)--V 3.712298 8.884964 145 (A1)--V 3.720586 9.073539 146 (B2)--V 3.791140 9.052788 147 (B1)--V 3.791194 9.052816 148 (A2)--V 3.831265 9.042796 149 (A1)--V 3.831466 9.513318 150 (B1)--V 3.941984 9.433689 151 (B2)--V 3.942019 9.433629 152 (A2)--V 4.064799 9.407379 153 (A1)--V 7.616261 30.458589 154 (A1)--V 7.721378 30.431710 155 (B2)--V 7.771554 30.548313 156 (B1)--V 7.771592 30.548285 157 (A1)--V 17.036156 55.499659 158 (A1)--V 17.079756 55.523941 159 (A1)--V 17.157113 55.582968 160 (B1)--V 17.168713 55.585686 161 (B2)--V 17.168745 55.585720 162 (A2)--V 17.209058 55.627724 163 (B1)--V 17.240022 55.640017 164 (B2)--V 17.240092 55.640052 165 (A1)--V 17.291989 55.663250 166 (A2)--V 17.307518 55.683460 167 (B1)--V 17.351005 55.705753 168 (B2)--V 17.351076 55.705800 169 (A1)--V 35.201256 89.011309 170 (B1)--V 35.239109 89.004324 171 (B2)--V 35.239150 89.004325 172 (A2)--V 35.294425 88.992311 173 (A1)--V 188.703320 486.817102 174 (A1)--V 188.812564 486.939111 175 (B2)--V 188.896384 487.032808 176 (B1)--V 188.896412 487.032827 Total kinetic energy from orbitals= 1.809166603016D+03 ******************************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: MO calculation for N4S4 Storage needed: 93794 in NPA, 124522 in NBO ( 917503632 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -87.80792 2 S 1 S Cor( 2S) 1.99935 -8.97603 3 S 1 S Val( 3S) 1.63783 -0.76783 4 S 1 S Ryd( 4S) 0.01514 0.79855 5 S 1 S Ryd( 5S) 0.00002 13.83913 6 S 1 S Ryd( 6S) 0.00000 182.49704 7 S 1 px Cor( 2p) 1.99977 -6.01187 8 S 1 px Val( 3p) 0.72099 -0.18949 9 S 1 px Ryd( 4p) 0.00935 0.59147 10 S 1 px Ryd( 5p) 0.00035 2.05407 11 S 1 px Ryd( 6p) 0.00000 16.44277 12 S 1 py Cor( 2p) 1.99989 -6.00984 13 S 1 py Val( 3p) 1.41606 -0.30079 14 S 1 py Ryd( 4p) 0.00626 0.59247 15 S 1 py Ryd( 5p) 0.00029 1.77571 16 S 1 py Ryd( 6p) 0.00001 16.53147 17 S 1 pz Cor( 2p) 1.99988 -6.00895 18 S 1 pz Val( 3p) 1.20591 -0.26039 19 S 1 pz Ryd( 4p) 0.00173 0.54375 20 S 1 pz Ryd( 5p) 0.00054 1.87039 21 S 1 pz Ryd( 6p) 0.00000 16.46238 22 S 1 dxy Ryd( 3d) 0.00835 0.77649 23 S 1 dxz Ryd( 3d) 0.01685 0.99174 24 S 1 dyz Ryd( 3d) 0.00518 0.74220 25 S 1 dx2y2 Ryd( 3d) 0.01595 0.88622 26 S 1 dz2 Ryd( 3d) 0.01020 0.75690 27 N 2 S Cor( 1S) 1.99970 -14.25647 28 N 2 S Val( 2S) 1.64180 -0.72133 29 N 2 S Ryd( 3S) 0.00241 1.31434 30 N 2 S Ryd( 4S) 0.00000 35.07870 31 N 2 px Val( 2p) 1.41185 -0.30220 32 N 2 px Ryd( 3p) 0.00272 0.67168 33 N 2 px Ryd( 4p) 0.00007 3.75346 34 N 2 py Val( 2p) 1.41195 -0.30221 35 N 2 py Ryd( 3p) 0.00272 0.67167 36 N 2 py Ryd( 4p) 0.00007 3.75348 37 N 2 pz Val( 2p) 1.44754 -0.30186 38 N 2 pz Ryd( 3p) 0.00280 0.71490 39 N 2 pz Ryd( 4p) 0.00004 3.75920 40 N 2 dxy Ryd( 3d) 0.00169 2.04846 41 N 2 dxz Ryd( 3d) 0.00122 2.35593 42 N 2 dyz Ryd( 3d) 0.00122 2.35597 43 N 2 dx2y2 Ryd( 3d) 0.00168 2.27608 44 N 2 dz2 Ryd( 3d) 0.00063 2.06913 45 N 3 S Cor( 1S) 1.99970 -14.25647 46 N 3 S Val( 2S) 1.64180 -0.72133 47 N 3 S Ryd( 3S) 0.00241 1.31434 48 N 3 S Ryd( 4S) 0.00000 35.07870 49 N 3 px Val( 2p) 1.41185 -0.30220 50 N 3 px Ryd( 3p) 0.00272 0.67168 51 N 3 px Ryd( 4p) 0.00007 3.75346 52 N 3 py Val( 2p) 1.41195 -0.30221 53 N 3 py Ryd( 3p) 0.00272 0.67167 54 N 3 py Ryd( 4p) 0.00007 3.75348 55 N 3 pz Val( 2p) 1.44754 -0.30186 56 N 3 pz Ryd( 3p) 0.00280 0.71490 57 N 3 pz Ryd( 4p) 0.00004 3.75920 58 N 3 dxy Ryd( 3d) 0.00169 2.04846 59 N 3 dxz Ryd( 3d) 0.00122 2.35593 60 N 3 dyz Ryd( 3d) 0.00122 2.35597 61 N 3 dx2y2 Ryd( 3d) 0.00168 2.27608 62 N 3 dz2 Ryd( 3d) 0.00063 2.06913 63 S 4 S Cor( 1S) 2.00000 -87.80785 64 S 4 S Cor( 2S) 1.99935 -8.97604 65 S 4 S Val( 3S) 1.63777 -0.76781 66 S 4 S Ryd( 4S) 0.01514 0.79835 67 S 4 S Ryd( 5S) 0.00002 13.84085 68 S 4 S Ryd( 6S) 0.00000 182.49531 69 S 4 px Cor( 2p) 1.99989 -6.00983 70 S 4 px Val( 3p) 1.41610 -0.30078 71 S 4 px Ryd( 4p) 0.00626 0.59244 72 S 4 px Ryd( 5p) 0.00029 1.77563 73 S 4 px Ryd( 6p) 0.00001 16.53158 74 S 4 py Cor( 2p) 1.99977 -6.01186 75 S 4 py Val( 3p) 0.72097 -0.18947 76 S 4 py Ryd( 4p) 0.00936 0.59147 77 S 4 py Ryd( 5p) 0.00035 2.05391 78 S 4 py Ryd( 6p) 0.00000 16.44297 79 S 4 pz Cor( 2p) 1.99988 -6.00894 80 S 4 pz Val( 3p) 1.20590 -0.26037 81 S 4 pz Ryd( 4p) 0.00173 0.54377 82 S 4 pz Ryd( 5p) 0.00054 1.87027 83 S 4 pz Ryd( 6p) 0.00000 16.46257 84 S 4 dxy Ryd( 3d) 0.00835 0.77650 85 S 4 dxz Ryd( 3d) 0.00518 0.74222 86 S 4 dyz Ryd( 3d) 0.01685 0.99179 87 S 4 dx2y2 Ryd( 3d) 0.01594 0.88623 88 S 4 dz2 Ryd( 3d) 0.01020 0.75690 89 N 5 S Cor( 1S) 1.99970 -14.25647 90 N 5 S Val( 2S) 1.64180 -0.72133 91 N 5 S Ryd( 3S) 0.00241 1.31434 92 N 5 S Ryd( 4S) 0.00000 35.07870 93 N 5 px Val( 2p) 1.41185 -0.30220 94 N 5 px Ryd( 3p) 0.00272 0.67168 95 N 5 px Ryd( 4p) 0.00007 3.75346 96 N 5 py Val( 2p) 1.41195 -0.30221 97 N 5 py Ryd( 3p) 0.00272 0.67167 98 N 5 py Ryd( 4p) 0.00007 3.75348 99 N 5 pz Val( 2p) 1.44754 -0.30186 100 N 5 pz Ryd( 3p) 0.00280 0.71490 101 N 5 pz Ryd( 4p) 0.00004 3.75920 102 N 5 dxy Ryd( 3d) 0.00169 2.04846 103 N 5 dxz Ryd( 3d) 0.00122 2.35593 104 N 5 dyz Ryd( 3d) 0.00122 2.35597 105 N 5 dx2y2 Ryd( 3d) 0.00168 2.27608 106 N 5 dz2 Ryd( 3d) 0.00063 2.06913 107 S 6 S Cor( 1S) 2.00000 -87.80792 108 S 6 S Cor( 2S) 1.99935 -8.97603 109 S 6 S Val( 3S) 1.63783 -0.76783 110 S 6 S Ryd( 4S) 0.01514 0.79855 111 S 6 S Ryd( 5S) 0.00002 13.83913 112 S 6 S Ryd( 6S) 0.00000 182.49704 113 S 6 px Cor( 2p) 1.99977 -6.01187 114 S 6 px Val( 3p) 0.72099 -0.18949 115 S 6 px Ryd( 4p) 0.00935 0.59147 116 S 6 px Ryd( 5p) 0.00035 2.05407 117 S 6 px Ryd( 6p) 0.00000 16.44277 118 S 6 py Cor( 2p) 1.99989 -6.00984 119 S 6 py Val( 3p) 1.41606 -0.30079 120 S 6 py Ryd( 4p) 0.00626 0.59247 121 S 6 py Ryd( 5p) 0.00029 1.77571 122 S 6 py Ryd( 6p) 0.00001 16.53147 123 S 6 pz Cor( 2p) 1.99988 -6.00895 124 S 6 pz Val( 3p) 1.20591 -0.26039 125 S 6 pz Ryd( 4p) 0.00173 0.54375 126 S 6 pz Ryd( 5p) 0.00054 1.87039 127 S 6 pz Ryd( 6p) 0.00000 16.46238 128 S 6 dxy Ryd( 3d) 0.00835 0.77649 129 S 6 dxz Ryd( 3d) 0.01685 0.99174 130 S 6 dyz Ryd( 3d) 0.00518 0.74220 131 S 6 dx2y2 Ryd( 3d) 0.01595 0.88622 132 S 6 dz2 Ryd( 3d) 0.01020 0.75690 133 N 7 S Cor( 1S) 1.99970 -14.25647 134 N 7 S Val( 2S) 1.64180 -0.72133 135 N 7 S Ryd( 3S) 0.00241 1.31434 136 N 7 S Ryd( 4S) 0.00000 35.07870 137 N 7 px Val( 2p) 1.41185 -0.30220 138 N 7 px Ryd( 3p) 0.00272 0.67168 139 N 7 px Ryd( 4p) 0.00007 3.75346 140 N 7 py Val( 2p) 1.41195 -0.30221 141 N 7 py Ryd( 3p) 0.00272 0.67167 142 N 7 py Ryd( 4p) 0.00007 3.75348 143 N 7 pz Val( 2p) 1.44754 -0.30186 144 N 7 pz Ryd( 3p) 0.00280 0.71490 145 N 7 pz Ryd( 4p) 0.00004 3.75920 146 N 7 dxy Ryd( 3d) 0.00169 2.04846 147 N 7 dxz Ryd( 3d) 0.00122 2.35593 148 N 7 dyz Ryd( 3d) 0.00122 2.35597 149 N 7 dx2y2 Ryd( 3d) 0.00168 2.27608 150 N 7 dz2 Ryd( 3d) 0.00063 2.06913 151 S 8 S Cor( 1S) 2.00000 -87.80785 152 S 8 S Cor( 2S) 1.99935 -8.97604 153 S 8 S Val( 3S) 1.63777 -0.76781 154 S 8 S Ryd( 4S) 0.01514 0.79835 155 S 8 S Ryd( 5S) 0.00002 13.84085 156 S 8 S Ryd( 6S) 0.00000 182.49531 157 S 8 px Cor( 2p) 1.99989 -6.00983 158 S 8 px Val( 3p) 1.41610 -0.30078 159 S 8 px Ryd( 4p) 0.00626 0.59244 160 S 8 px Ryd( 5p) 0.00029 1.77563 161 S 8 px Ryd( 6p) 0.00001 16.53158 162 S 8 py Cor( 2p) 1.99977 -6.01186 163 S 8 py Val( 3p) 0.72097 -0.18947 164 S 8 py Ryd( 4p) 0.00936 0.59147 165 S 8 py Ryd( 5p) 0.00035 2.05391 166 S 8 py Ryd( 6p) 0.00000 16.44297 167 S 8 pz Cor( 2p) 1.99988 -6.00894 168 S 8 pz Val( 3p) 1.20590 -0.26037 169 S 8 pz Ryd( 4p) 0.00173 0.54377 170 S 8 pz Ryd( 5p) 0.00054 1.87027 171 S 8 pz Ryd( 6p) 0.00000 16.46257 172 S 8 dxy Ryd( 3d) 0.00835 0.77650 173 S 8 dxz Ryd( 3d) 0.00518 0.74222 174 S 8 dyz Ryd( 3d) 0.01685 0.99179 175 S 8 dx2y2 Ryd( 3d) 0.01594 0.88623 176 S 8 dz2 Ryd( 3d) 0.01020 0.75690 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.93011 9.99887 4.98080 0.09022 15.06989 N 2 -0.93013 1.99970 5.91314 0.01729 7.93013 N 3 -0.93013 1.99970 5.91314 0.01729 7.93013 S 4 0.93015 9.99887 4.98074 0.09024 15.06985 N 5 -0.93013 1.99970 5.91314 0.01729 7.93013 S 6 0.93011 9.99887 4.98080 0.09022 15.06989 N 7 -0.93013 1.99970 5.91314 0.01729 7.93013 S 8 0.93015 9.99887 4.98074 0.09024 15.06985 ======================================================================= * Total * 0.00000 47.99429 43.57566 0.43005 92.00000 Natural Population -------------------------------------------------------- Core 47.99429 ( 99.9881% of 48) Valence 43.57566 ( 99.0356% of 44) Natural Minimal Basis 91.56995 ( 99.5326% of 92) Natural Rydberg Basis 0.43005 ( 0.4674% of 92) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.64)3p( 3.34)4S( 0.02)3d( 0.06)4p( 0.02) N 2 [core]2S( 1.64)2p( 4.27)3p( 0.01)3d( 0.01) N 3 [core]2S( 1.64)2p( 4.27)3p( 0.01)3d( 0.01) S 4 [core]3S( 1.64)3p( 3.34)4S( 0.02)3d( 0.06)4p( 0.02) N 5 [core]2S( 1.64)2p( 4.27)3p( 0.01)3d( 0.01) S 6 [core]3S( 1.64)3p( 3.34)4S( 0.02)3d( 0.06)4p( 0.02) N 7 [core]2S( 1.64)2p( 4.27)3p( 0.01)3d( 0.01) S 8 [core]3S( 1.64)3p( 3.34)4S( 0.02)3d( 0.06)4p( 0.02) 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 87.82031 4.17969 24 14 0 8 6 10 0.32 2(2) 1.90 87.96340 4.03660 24 12 0 10 7 10 0.32 3(3) 1.90 88.08348 3.91652 24 10 0 12 8 10 0.13 4(4) 1.90 87.82031 4.17969 24 14 0 8 6 10 0.32 5(5) 1.90 87.96340 4.03660 24 12 0 10 7 10 0.32 6(6) 1.90 88.08348 3.91652 24 10 0 12 8 10 0.13 7(1) 1.80 87.74902 4.25098 24 14 0 8 6 14 0.13 8(2) 1.80 88.27900 3.72100 24 13 0 9 4 11 0.32 9(3) 1.80 88.06597 3.93403 24 13 0 9 6 13 0.13 10(4) 1.80 87.95994 4.04006 24 14 0 8 4 12 0.32 11(5) 1.80 87.74902 4.25098 24 14 0 8 6 14 0.13 12(6) 1.80 88.16777 3.83223 24 12 0 10 3 10 0.32 13(7) 1.80 88.06601 3.93399 24 13 0 9 6 13 0.13 14(8) 1.80 87.95994 4.04006 24 14 0 8 4 12 0.32 15(9) 1.80 87.74902 4.25098 24 14 0 8 6 14 0.13 16(1) 1.70 88.27900 3.72100 24 13 0 9 3 11 0.32 17(2) 1.70 88.06597 3.93403 24 13 0 9 3 13 0.13 18(3) 1.70 87.95994 4.04006 24 14 0 8 2 12 0.32 19(4) 1.70 87.74902 4.25098 24 14 0 8 2 14 0.13 20(5) 1.70 88.16777 3.83223 24 12 0 10 3 10 0.32 21(6) 1.70 88.06601 3.93399 24 13 0 9 3 13 0.13 22(7) 1.70 87.95994 4.04006 24 14 0 8 2 12 0.32 23(8) 1.70 87.74902 4.25098 24 14 0 8 2 14 0.13 24(9) 1.70 88.16777 3.83223 24 12 0 10 3 10 0.32 25(1) 1.60 87.53738 4.46262 24 10 0 12 1 10 1.13 26(2) 1.60 87.53717 4.46283 24 10 0 12 1 10 1.13 27(3) 1.60 86.64416 5.35584 24 9 0 13 2 10 1.13 28(4) 1.60 87.53738 4.46262 24 10 0 12 1 10 1.13 29(1) 1.50 87.53738 4.46262 24 10 0 12 1 10 1.13 30(2) 1.50 87.53717 4.46283 24 10 0 12 1 10 1.13 31(3) 1.50 86.64416 5.35584 24 9 0 13 2 10 1.13 32(4) 1.50 87.53738 4.46262 24 10 0 12 1 10 1.13 33(1) 1.80 88.27900 3.72100 24 13 0 9 4 11 0.32 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 13 has been relabelled BD* NBO 149 has been relabelled RY -------------------------------------------------------- Core 47.99425 ( 99.988% of 48) Valence Lewis 39.44738 ( 89.653% of 44) ================== ============================ Total Lewis 87.44163 ( 95.045% of 92) ----------------------------------------------------- Valence non-Lewis 4.31007 ( 4.685% of 92) Rydberg non-Lewis 0.24830 ( 0.270% of 92) ================== ============================ Total non-Lewis 4.55837 ( 4.955% of 92) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92132) BD ( 1) S 1 - N 2 ( 36.10%) 0.6008* S 1 s( 16.12%)p 4.79( 77.26%)d 0.41( 6.62%) 0.0000 0.0002 0.3579 0.1820 -0.0022 0.0000 -0.0001 -0.7059 -0.0242 -0.0072 0.0000 -0.0001 -0.3041 -0.0449 0.0002 0.0008 -0.0001 -0.4226 -0.0073 0.0246 0.0019 0.0975 -0.0009 0.1050 0.1906 -0.0963 ( 63.90%) 0.7994* N 2 s( 17.83%)p 4.60( 82.05%)d 0.01( 0.13%) 0.0000 0.4222 0.0035 -0.0005 0.5685 0.0106 0.0011 -0.2335 0.0302 0.0020 0.6643 0.0217 0.0008 -0.0169 0.0260 -0.0098 0.0112 -0.0084 2. (1.72820) BD ( 2) S 1 - N 2 ( 16.38%) 0.4047* S 1 s( 10.10%)p 6.28( 63.43%)d 2.62( 26.47%) 0.0000 0.0004 0.2352 -0.2137 0.0061 -0.0001 -0.0009 0.0052 -0.1198 0.0109 0.0009 0.0007 0.5316 0.1168 0.0059 -0.0009 -0.0002 -0.5665 -0.0106 -0.0489 -0.0031 -0.1514 0.2265 -0.1785 -0.2963 0.2662 ( 83.62%) 0.9145* N 2 s( 0.28%)p99.99( 99.61%)d 0.39( 0.11%) -0.0005 0.0526 0.0086 -0.0001 0.6705 0.0036 -0.0011 0.6298 0.0056 -0.0009 -0.3867 0.0164 0.0008 0.0040 -0.0071 0.0117 0.0298 -0.0029 3. (1.93183) BD ( 1) S 1 - N 3 ( 36.37%) 0.6031* S 1 s( 16.17%)p 4.75( 76.77%)d 0.44( 7.06%) 0.0000 -0.0002 -0.3646 -0.1696 0.0018 0.0000 -0.0002 -0.6907 -0.1059 0.0003 0.0006 0.0001 0.2928 0.0384 -0.0004 -0.0007 0.0001 0.4379 0.0073 -0.0220 -0.0017 -0.0077 0.1542 -0.0959 -0.1746 0.0839 ( 63.63%) 0.7977* N 3 s( 17.80%)p 4.61( 82.08%)d 0.01( 0.13%) 0.0000 -0.4219 -0.0034 0.0005 0.5584 0.0105 0.0011 0.2433 -0.0301 -0.0020 -0.6696 -0.0214 -0.0008 -0.0170 0.0261 0.0100 -0.0108 0.0083 4. (1.55905) BD ( 1) S 1 - S 6 ( 21.52%) 0.4639* S 1 s( 12.34%)p 4.50( 55.58%)d 2.60( 32.09%) 0.0000 -0.0007 -0.1019 0.3360 -0.0103 0.0000 0.0003 -0.0193 0.1151 -0.0106 -0.0009 -0.0004 0.7046 -0.1849 -0.0055 0.0030 0.0002 -0.0829 -0.0195 0.0643 0.0039 0.1480 -0.2185 0.1966 0.3964 -0.2356 ( 78.48%) 0.8859* S 6 s( 0.71%)p99.99( 98.78%)d 0.71( 0.51%) 0.0000 -0.0005 0.0273 0.0800 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.9174 0.0524 0.0001 -0.0015 0.0002 -0.3779 -0.0203 0.0115 0.0006 0.0000 0.0000 -0.0114 0.0684 0.0168 5. (1.96880) BD ( 1) N 2 - S 4 ( 60.19%) 0.7758* N 2 s( 17.60%)p 4.67( 82.27%)d 0.01( 0.13%) 0.0000 -0.4195 -0.0026 0.0005 -0.1814 0.0306 0.0019 0.6184 0.0111 0.0010 0.6370 0.0231 0.0009 0.0174 0.0094 -0.0251 0.0136 0.0081 ( 39.81%) 0.6310* S 4 s( 14.83%)p 5.66( 84.01%)d 0.08( 1.15%) 0.0000 -0.0003 -0.3800 -0.0628 -0.0012 0.0000 0.0000 -0.4062 0.0166 0.0021 -0.0001 -0.0001 -0.6978 -0.0676 -0.0032 0.0003 -0.0001 -0.4282 -0.0029 0.0017 0.0005 -0.0416 -0.0300 -0.0815 0.0473 0.0034 6. (1.97237) BD ( 1) N 3 - S 8 ( 60.93%) 0.7805* N 3 s( 17.80%)p 4.61( 82.08%)d 0.01( 0.13%) 0.0000 -0.4219 -0.0034 0.0005 0.2432 -0.0301 -0.0020 0.5584 0.0105 0.0011 0.6696 0.0214 0.0008 -0.0170 -0.0100 -0.0261 0.0108 0.0083 ( 39.07%) 0.6251* S 8 s( 14.83%)p 5.66( 84.01%)d 0.08( 1.15%) 0.0000 -0.0003 -0.3800 -0.0628 -0.0012 0.0000 0.0000 0.4062 -0.0166 -0.0021 0.0001 -0.0001 -0.6978 -0.0676 -0.0032 0.0003 -0.0001 -0.4282 -0.0029 0.0017 0.0005 0.0416 0.0300 -0.0815 0.0473 0.0034 7. (1.97142) BD ( 1) S 4 - N 5 ( 39.40%) 0.6277* S 4 s( 14.41%)p 5.86( 84.43%)d 0.08( 1.15%) 0.0000 0.0003 0.3746 0.0620 0.0012 0.0000 0.0001 0.4272 -0.0168 -0.0021 0.0001 -0.0001 -0.6978 -0.0673 -0.0032 0.0003 0.0001 0.4124 0.0023 -0.0018 -0.0005 -0.0420 0.0308 -0.0810 -0.0475 -0.0055 ( 60.60%) 0.7785* N 5 s( 17.83%)p 4.60( 82.05%)d 0.01( 0.13%) 0.0000 0.4222 0.0035 -0.0005 0.2334 -0.0302 -0.0020 0.5685 0.0106 0.0011 -0.6643 -0.0217 -0.0008 0.0169 -0.0098 -0.0260 -0.0112 -0.0084 8. (1.85627) BD ( 2) S 4 - N 5 ( 33.43%) 0.5782* S 4 s( 4.18%)p22.60( 94.58%)d 0.30( 1.24%) 0.0000 0.0002 0.2023 0.0305 -0.0008 0.0000 -0.0005 -0.7751 0.0085 -0.0021 -0.0010 -0.0007 -0.0115 -0.0321 0.0027 0.0002 0.0001 0.5860 0.0205 0.0025 0.0002 0.0382 -0.0273 -0.0597 0.0050 0.0811 ( 66.57%) 0.8159* N 5 s( 0.29%)p99.99( 99.60%)d 0.39( 0.11%) -0.0005 0.0527 0.0086 -0.0001 -0.6299 -0.0056 0.0009 0.6704 0.0036 -0.0011 0.3867 -0.0164 -0.0008 -0.0040 0.0117 0.0071 -0.0298 -0.0029 9. (1.96638) BD ( 1) N 5 - S 6 ( 61.45%) 0.7839* N 5 s( 17.60%)p 4.68( 82.28%)d 0.01( 0.13%) 0.0000 0.4195 0.0026 -0.0005 0.6184 0.0111 0.0010 0.1815 -0.0306 -0.0019 0.6370 0.0231 0.0009 0.0174 0.0251 0.0094 0.0136 -0.0081 ( 38.55%) 0.6209* S 6 s( 16.74%)p 4.89( 81.90%)d 0.08( 1.36%) 0.0000 0.0003 0.4008 0.0820 0.0006 0.0000 -0.0001 -0.6978 -0.0679 -0.0032 0.0003 0.0001 0.2383 -0.0064 -0.0022 -0.0002 -0.0001 -0.5201 -0.0071 0.0042 0.0006 -0.0413 0.0820 -0.0340 0.0637 -0.0007 10. (1.96638) BD ( 1) S 6 - N 7 ( 38.55%) 0.6209* S 6 s( 16.74%)p 4.89( 81.90%)d 0.08( 1.36%) 0.0000 -0.0003 -0.4008 -0.0820 -0.0006 0.0000 -0.0001 -0.6978 -0.0679 -0.0032 0.0003 -0.0001 -0.2383 0.0064 0.0022 0.0002 0.0001 0.5201 0.0071 -0.0042 -0.0006 -0.0413 0.0820 0.0340 -0.0637 0.0007 ( 61.45%) 0.7839* N 7 s( 17.60%)p 4.68( 82.28%)d 0.01( 0.13%) 0.0000 -0.4195 -0.0026 0.0005 0.6184 0.0111 0.0010 -0.1815 0.0306 0.0019 -0.6370 -0.0231 -0.0009 0.0174 0.0251 -0.0094 -0.0136 0.0081 11. (1.97142) BD ( 1) N 7 - S 8 ( 60.60%) 0.7785* N 7 s( 17.83%)p 4.60( 82.05%)d 0.01( 0.13%) 0.0000 0.4222 0.0035 -0.0005 -0.2334 0.0302 0.0020 0.5685 0.0106 0.0011 -0.6643 -0.0217 -0.0008 -0.0169 0.0098 -0.0260 -0.0112 -0.0084 ( 39.40%) 0.6277* S 8 s( 14.41%)p 5.86( 84.43%)d 0.08( 1.15%) 0.0000 0.0003 0.3746 0.0620 0.0012 0.0000 -0.0001 -0.4272 0.0168 0.0021 -0.0001 -0.0001 -0.6978 -0.0673 -0.0032 0.0003 0.0001 0.4124 0.0023 -0.0018 -0.0005 0.0420 -0.0308 -0.0810 -0.0475 -0.0055 12. (1.85627) BD ( 2) N 7 - S 8 ( 66.57%) 0.8159* N 7 s( 0.29%)p99.99( 99.60%)d 0.39( 0.11%) -0.0005 0.0527 0.0086 -0.0001 0.6299 0.0056 -0.0009 0.6704 0.0036 -0.0011 0.3867 -0.0164 -0.0008 0.0040 -0.0117 0.0071 -0.0298 -0.0029 ( 33.43%) 0.5782* S 8 s( 4.18%)p22.60( 94.58%)d 0.30( 1.24%) 0.0000 0.0002 0.2023 0.0305 -0.0008 0.0000 0.0005 0.7751 -0.0085 0.0021 0.0010 -0.0007 -0.0115 -0.0321 0.0027 0.0002 0.0001 0.5860 0.0205 0.0025 0.0002 -0.0382 0.0273 -0.0597 0.0050 0.0811 13. (0.87837) BD*( 2) N 7 - S 8 ( 33.43%) 0.5782* N 7 s( 0.29%)p99.99( 99.60%)d 0.39( 0.11%) 0.0005 -0.0527 -0.0086 0.0001 -0.6299 -0.0056 0.0009 -0.6704 -0.0036 0.0011 -0.3867 0.0164 0.0008 -0.0040 0.0117 -0.0071 0.0298 0.0029 ( 66.57%) -0.8159* S 8 s( 4.18%)p22.60( 94.58%)d 0.30( 1.24%) 0.0000 -0.0002 -0.2023 -0.0305 0.0008 0.0000 -0.0005 -0.7751 0.0085 -0.0021 -0.0010 0.0007 0.0115 0.0321 -0.0027 -0.0002 -0.0001 -0.5860 -0.0205 -0.0025 -0.0002 0.0382 -0.0273 0.0597 -0.0050 -0.0811 14. (2.00000) CR ( 1) S 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 15. (1.99934) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 -0.0002 0.0000 0.0000 0.0000 0.0007 0.0000 0.0001 0.0000 0.0001 -0.0002 0.0002 0.0003 -0.0002 16. (1.99977) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0002 0.0003 0.0000 0.0000 -1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 0.0002 -0.0003 0.0002 0.0004 -0.0003 17. (1.99988) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0002 -0.0003 0.0002 0.0004 -0.0003 18. (1.99988) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0001 -0.0001 0.0001 19. (1.99970) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0006 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99970) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) S 4 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 22. (1.99934) CR ( 2) S 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99988) CR ( 3) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 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 24. (1.99977) CR ( 4) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 25. (1.99988) CR ( 5) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99970) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0006 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR ( 1) S 6 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 28. (1.99934) CR ( 2) S 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99977) CR ( 3) S 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99989) CR ( 4) S 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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 31. (1.99988) CR ( 5) S 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99970) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0006 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (2.00000) CR ( 1) S 8 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 34. (1.99934) CR ( 2) S 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99988) CR ( 3) S 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 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 36. (1.99977) CR ( 4) S 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 37. (1.99988) CR ( 5) S 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.96686) LP ( 1) S 1 s( 67.20%)p 0.49( 32.75%)d 0.00( 0.05%) 0.0000 -0.0006 0.8195 -0.0217 -0.0007 0.0000 0.0000 -0.0002 0.0012 -0.0001 0.0000 -0.0001 0.1971 -0.0078 -0.0023 0.0001 0.0003 0.5371 -0.0112 -0.0052 -0.0006 0.0016 -0.0024 -0.0081 -0.0169 -0.0107 39. (1.84150) LP ( 1) N 2 s( 64.27%)p 0.56( 35.67%)d 0.00( 0.06%) 0.0005 0.8017 -0.0012 0.0004 -0.4384 0.0093 -0.0025 0.4052 -0.0096 0.0026 0.0089 -0.0004 0.0000 0.0199 0.0057 0.0053 -0.0008 0.0112 40. (1.84172) LP ( 1) N 3 s( 64.38%)p 0.55( 35.56%)d 0.00( 0.06%) 0.0005 0.8024 -0.0010 0.0004 0.4215 -0.0095 0.0026 0.4216 -0.0095 0.0026 0.0000 0.0000 0.0000 -0.0200 -0.0056 0.0056 0.0000 0.0111 41. (1.50266) LP ( 2) N 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.6702 0.0053 -0.0005 -0.6700 -0.0053 0.0005 0.3166 -0.0230 -0.0015 0.0000 -0.0061 -0.0061 -0.0317 0.0000 42. (1.96697) LP ( 1) S 4 s( 67.30%)p 0.48( 32.64%)d 0.00( 0.06%) 0.0000 -0.0006 0.8200 -0.0251 -0.0006 0.0000 0.0001 -0.1933 0.0060 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.5374 0.0110 0.0058 0.0007 0.0000 -0.0102 0.0000 0.0211 -0.0081 43. (1.84150) LP ( 1) N 5 s( 64.27%)p 0.56( 35.67%)d 0.00( 0.06%) 0.0005 0.8017 -0.0012 0.0004 -0.4051 0.0096 -0.0026 -0.4386 0.0093 -0.0025 -0.0089 0.0004 0.0000 -0.0199 0.0053 -0.0057 0.0008 0.0112 44. (1.96696) LP ( 1) S 6 s( 67.42%)p 0.48( 32.52%)d 0.00( 0.06%) 0.0000 -0.0006 0.8207 -0.0245 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.1990 0.0063 0.0022 0.0000 0.0003 0.5342 -0.0112 -0.0057 -0.0007 0.0000 0.0000 0.0101 -0.0205 -0.0079 45. (1.84150) LP ( 1) N 7 s( 64.27%)p 0.56( 35.67%)d 0.00( 0.06%) 0.0005 0.8017 -0.0012 0.0004 0.4051 -0.0096 0.0026 -0.4386 0.0093 -0.0025 -0.0089 0.0004 0.0000 0.0199 -0.0053 -0.0057 0.0008 0.0112 46. (1.96697) LP ( 1) S 8 s( 67.30%)p 0.48( 32.64%)d 0.00( 0.06%) 0.0000 -0.0006 0.8200 -0.0251 -0.0006 0.0000 -0.0001 0.1933 -0.0060 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.5374 0.0110 0.0058 0.0007 0.0000 0.0102 0.0000 0.0211 -0.0081 47. (0.01659) RY*( 1) S 1 s( 3.73%)p 3.55( 13.24%)d22.26( 83.03%) 0.0000 0.0000 -0.0229 0.1917 0.0056 0.0001 0.0000 0.0816 -0.3337 0.0334 0.0023 0.0000 -0.0082 0.0814 0.0089 0.0018 0.0000 0.0577 0.0467 0.0319 0.0042 -0.4345 0.6377 -0.0826 0.3724 -0.2989 48. (0.00902) RY*( 2) S 1 s( 1.86%)p19.76( 36.67%)d33.12( 61.48%) 0.0000 0.0000 -0.0099 0.1325 -0.0302 0.0000 0.0000 0.0293 -0.1196 0.0127 0.0007 0.0000 -0.0280 -0.5724 -0.0043 -0.0075 0.0000 0.0275 -0.1358 0.0605 -0.0040 -0.1560 0.2294 0.6271 -0.2814 0.2556 49. (0.00766) RY*( 3) S 1 s( 0.00%)p 1.00( 29.11%)d 2.44( 70.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1285 -0.5239 0.0004 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8021 0.2559 0.0000 0.0000 0.0000 50. (0.00238) RY*( 4) S 1 s( 0.08%)p99.99( 60.71%)d99.99( 39.22%) 0.0000 0.0000 0.0212 0.0151 0.0108 0.0001 0.0000 -0.0012 0.0048 -0.0007 0.0000 0.0000 0.0176 -0.2669 0.1157 -0.0229 0.0000 -0.0521 0.6811 -0.2343 0.0070 0.0063 -0.0094 -0.0375 -0.3840 -0.4931 51. (0.00089) RY*( 5) S 1 s( 7.55%)p 6.07( 45.85%)d 6.17( 46.59%) 0.0000 0.0000 -0.0011 0.2691 0.0560 -0.0004 0.0000 -0.0012 0.0042 -0.0015 0.0000 0.0000 -0.0432 -0.5459 -0.2343 -0.0108 0.0000 -0.0022 -0.3184 0.0467 0.0033 0.0060 -0.0095 -0.6657 -0.1411 -0.0520 52. (0.00045) RY*( 6) S 1 s( 0.00%)p 1.00( 85.46%)d 0.17( 14.54%) 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 0.0000 0.0019 0.4573 0.8033 0.0135 0.0000 0.0000 0.0007 -0.0066 0.0007 0.0000 0.0001 0.0022 -0.0050 0.0001 0.1928 0.3289 -0.0012 0.0003 0.0028 53. (0.00038) RY*( 7) S 1 s( 9.07%)p 8.81( 79.94%)d 1.21( 10.98%) 0.0000 0.0000 -0.0125 0.3007 -0.0119 -0.0013 0.0000 0.0013 -0.0095 -0.0066 -0.0003 0.0000 -0.0015 0.1287 -0.6795 0.0662 0.0000 0.0410 0.2707 -0.4915 0.0105 -0.0086 0.0070 0.0488 0.0714 0.3197 54. (0.00010) RY*( 8) S 1 s( 54.00%)p 0.49( 26.53%)d 0.36( 19.47%) 55. (0.00007) RY*( 9) S 1 s( 0.19%)p99.99( 98.94%)d 4.68( 0.87%) 56. (0.00005) RY*(10) S 1 s( 0.00%)p 1.00( 71.20%)d 0.40( 28.80%) 57. (0.00003) RY*(11) S 1 s( 2.28%)p20.75( 47.25%)d22.16( 50.47%) 58. (0.00000) RY*(12) S 1 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.06%) 59. (0.00000) RY*(13) S 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 60. (0.00000) RY*(14) S 1 s( 0.01%)p99.99( 99.92%)d 6.07( 0.07%) 61. (0.00000) RY*(15) S 1 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 62. (0.00000) RY*(16) S 1 s( 99.31%)p 0.00( 0.21%)d 0.00( 0.49%) 63. (0.00279) RY*( 1) N 2 s( 89.35%)p 0.01( 1.20%)d 0.11( 9.45%) 0.0000 -0.0040 0.9453 0.0003 -0.0052 -0.0212 0.0514 -0.0058 0.0403 -0.0614 0.0047 -0.0577 -0.0073 0.2643 0.0786 0.1034 -0.0070 -0.0879 64. (0.00225) RY*( 2) N 2 s( 0.04%)p99.99( 90.95%)d99.99( 9.01%) 0.0000 -0.0001 0.0199 0.0000 -0.0283 0.5874 0.0196 -0.0283 0.5883 0.0167 -0.0476 0.4595 0.0520 0.0041 0.1190 -0.1160 0.2500 -0.0009 65. (0.00155) RY*( 3) N 2 s( 0.37%)p99.99( 98.26%)d 3.64( 1.36%) 0.0000 -0.0001 0.0612 0.0004 -0.0089 -0.3485 0.1022 -0.0087 -0.3537 0.0902 -0.0062 0.8428 0.0835 0.0019 0.0828 -0.0808 -0.0145 0.0031 66. (0.00122) RY*( 4) N 2 s( 0.93%)p92.05( 85.91%)d14.10( 13.16%) 0.0000 0.0040 0.0965 0.0012 0.0099 0.6528 -0.0789 -0.0094 -0.6484 0.0775 0.0000 -0.0061 -0.0005 -0.1637 -0.1276 -0.1271 0.0002 -0.2690 67. (0.00022) RY*( 5) N 2 s( 6.80%)p 1.22( 8.31%)d12.48( 84.89%) 0.0000 0.0066 0.2600 0.0189 -0.0066 -0.0314 0.1942 0.0110 0.0274 -0.2060 -0.0023 -0.0296 0.0112 -0.6752 -0.2286 -0.3039 0.0197 0.4981 68. (0.00013) RY*( 6) N 2 s( 0.02%)p99.99( 13.02%)d99.99( 86.95%) 0.0000 0.0127 -0.0050 0.0056 -0.0074 -0.1962 0.1576 0.0070 0.2046 -0.1571 0.0011 0.0120 -0.0110 0.0357 -0.5169 -0.4658 -0.0144 -0.6196 69. (0.00011) RY*( 7) N 2 s( 0.01%)p 1.00( 17.97%)d 4.56( 82.02%) 0.0000 -0.0001 0.0088 0.0008 0.0024 0.1213 -0.0340 0.0028 0.1062 -0.0448 0.0220 0.2412 -0.3032 -0.0444 -0.5849 0.5906 -0.3520 0.0590 70. (0.00005) RY*( 8) N 2 s( 0.00%)p 1.00( 71.62%)d 0.40( 28.38%) 71. (0.00001) RY*( 9) N 2 s( 0.04%)p99.99( 18.04%)d99.99( 81.93%) 72. (0.00000) RY*(10) N 2 s( 0.55%)p99.99( 90.24%)d16.61( 9.20%) 73. (0.00001) RY*(11) N 2 s( 1.74%)p42.24( 73.60%)d14.15( 24.65%) 74. (0.00001) RY*(12) N 2 s( 0.19%)p99.99( 31.28%)d99.99( 68.53%) 75. (0.00000) RY*(13) N 2 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 76. (0.00264) RY*( 1) N 3 s( 90.73%)p 0.01( 0.88%)d 0.09( 8.39%) 0.0000 -0.0039 0.9525 0.0007 -0.0001 0.0287 -0.0598 -0.0002 0.0291 -0.0598 0.0000 0.0005 0.0000 -0.2505 -0.0871 0.0869 0.0001 -0.0777 77. (0.00224) RY*( 2) N 3 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0005 0.0000 -0.0286 0.5900 0.0177 0.0286 -0.5901 -0.0177 0.0474 -0.4548 -0.0514 -0.0002 0.1166 0.1167 -0.2499 -0.0001 78. (0.00151) RY*( 3) N 3 s( 0.00%)p 1.00( 98.75%)d 0.01( 1.25%) 0.0000 0.0000 0.0002 0.0000 -0.0120 -0.3467 0.0974 0.0120 0.3469 -0.0975 0.0050 -0.8490 -0.0829 -0.0001 0.0783 0.0784 0.0151 0.0000 79. (0.00122) RY*( 4) N 3 s( 0.88%)p97.88( 85.94%)d15.01( 13.18%) 0.0000 0.0040 0.0936 0.0012 -0.0097 -0.6508 0.0786 -0.0097 -0.6506 0.0786 0.0000 -0.0002 0.0000 0.1635 0.1274 -0.1273 0.0000 -0.2695 80. (0.00021) RY*( 5) N 3 s( 5.90%)p 1.45( 8.57%)d14.48( 85.52%) 0.0000 0.0071 0.2422 0.0190 0.0090 0.0337 -0.2041 0.0090 0.0337 -0.2041 0.0000 0.0000 -0.0001 0.6788 0.2844 -0.2843 -0.0001 0.4824 81. (0.00013) RY*( 6) N 3 s( 0.03%)p99.99( 12.56%)d99.99( 87.41%) 0.0000 0.0124 -0.0104 0.0050 0.0069 0.1999 -0.1509 0.0069 0.1999 -0.1510 0.0000 0.0000 -0.0001 -0.0586 0.4821 -0.4821 -0.0001 -0.6370 82. (0.00011) RY*( 7) N 3 s( 0.00%)p 1.00( 18.49%)d 4.41( 81.51%) 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.1157 0.0466 0.0035 0.1157 -0.0466 0.0216 0.2378 -0.3110 -0.0002 0.5868 0.5869 -0.3555 0.0001 83. (0.00005) RY*( 8) N 3 s( 0.00%)p 1.00( 70.83%)d 0.41( 29.17%) 84. (0.00001) RY*( 9) N 3 s( 0.04%)p99.99( 18.24%)d99.99( 81.72%) 85. (0.00001) RY*(10) N 3 s( 1.16%)p68.83( 79.79%)d16.43( 19.05%) 86. (0.00000) RY*(11) N 3 s( 1.10%)p76.24( 83.92%)d13.61( 14.98%) 87. (0.00001) RY*(12) N 3 s( 0.22%)p99.99( 31.38%)d99.99( 68.40%) 88. (0.00000) RY*(13) N 3 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 89. (0.04100) RY*( 1) S 4 s( 20.87%)p 0.27( 5.56%)d 3.53( 73.57%) 0.0000 0.0000 -0.0167 0.4565 -0.0033 0.0002 0.0000 -0.1036 0.1228 -0.0122 -0.0010 0.0000 -0.0332 0.1360 -0.0131 -0.0010 0.0000 -0.0295 -0.0632 -0.0709 -0.0072 -0.1769 0.1355 0.2592 -0.6114 -0.4950 90. (0.01605) RY*( 2) S 4 s( 2.01%)p 7.49( 15.08%)d41.17( 82.91%) 0.0000 0.0000 -0.0220 0.1402 0.0027 0.0001 0.0000 0.0255 -0.0512 -0.0029 -0.0018 0.0000 0.0894 -0.3657 0.0367 0.0025 0.0000 -0.0575 -0.0144 -0.0300 -0.0027 0.4761 -0.0382 -0.6989 -0.2716 -0.1969 91. (0.00771) RY*( 3) S 4 s( 4.61%)p 9.38( 43.24%)d11.31( 52.15%) 0.0000 0.0000 -0.0085 0.2124 -0.0298 0.0001 0.0000 0.0049 0.6479 -0.0158 0.0117 0.0000 0.0130 -0.0531 0.0056 0.0003 0.0000 -0.0214 0.0724 -0.0594 0.0024 0.0642 0.6533 -0.0994 0.2478 0.1391 92. (0.00766) RY*( 4) S 4 s( 0.00%)p 1.00( 29.09%)d 2.44( 70.91%) 0.0000 0.0000 0.0000 0.0007 -0.0001 0.0000 0.0000 0.0000 0.0022 -0.0001 0.0000 0.0000 -0.1285 0.5237 -0.0004 -0.0109 0.0000 -0.0001 0.0002 -0.0002 0.0000 0.8024 0.0022 0.2555 0.0008 0.0005 93. (0.00208) RY*( 5) S 4 s( 0.39%)p99.99( 62.61%)d95.49( 37.00%) 0.0000 0.0000 -0.0228 0.0568 -0.0112 0.0000 0.0000 0.0122 -0.1543 0.1008 -0.0175 0.0000 -0.0026 0.0103 -0.0017 0.0000 0.0000 -0.0548 0.7174 -0.2719 0.0070 -0.0137 0.0796 0.0205 -0.3787 0.4687 94. (0.00087) RY*( 6) S 4 s( 6.85%)p 6.26( 42.91%)d 7.33( 50.24%) 0.0000 0.0000 0.0005 0.2553 0.0576 -0.0006 0.0000 0.0446 0.5401 0.2562 0.0083 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0055 0.2638 -0.0058 -0.0041 -0.0001 -0.6869 0.0002 0.1615 -0.0671 95. (0.00045) RY*( 7) S 4 s( 0.00%)p 1.00( 85.46%)d 0.17( 14.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0006 0.0016 -0.0002 0.0000 0.0019 0.4575 0.8032 0.0135 0.0000 0.0001 0.0001 0.0011 0.0000 -0.1931 -0.0001 -0.3287 -0.0003 0.0012 96. (0.00036) RY*( 8) S 4 s( 10.77%)p 7.07( 76.19%)d 1.21( 13.04%) 0.0000 0.0000 -0.0143 0.3274 -0.0164 -0.0011 0.0000 -0.0017 -0.1551 0.6665 -0.0649 0.0000 0.0004 -0.0026 -0.0015 -0.0001 0.0000 -0.0456 -0.2552 0.4711 -0.0103 0.0024 0.0913 -0.0022 -0.0820 0.3397 97. (0.00009) RY*( 9) S 4 s( 51.92%)p 0.53( 27.38%)d 0.40( 20.71%) 98. (0.00007) RY*(10) S 4 s( 0.04%)p99.99( 98.64%)d30.55( 1.31%) 99. (0.00005) RY*(11) S 4 s( 0.00%)p 1.00( 71.20%)d 0.40( 28.80%) 100. (0.00003) RY*(12) S 4 s( 2.50%)p19.08( 47.65%)d19.97( 49.86%) 101. (0.00000) RY*(13) S 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 102. (0.00000) RY*(14) S 4 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 103. (0.00000) RY*(15) S 4 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.06%) 104. (0.00000) RY*(16) S 4 s( 99.31%)p 0.00( 0.21%)d 0.00( 0.48%) 105. (0.00000) RY*(17) S 4 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.06%) 106. (0.00279) RY*( 1) N 5 s( 89.34%)p 0.01( 1.20%)d 0.11( 9.45%) 0.0000 -0.0040 0.9452 0.0003 0.0057 -0.0399 0.0615 -0.0051 -0.0215 0.0514 -0.0047 0.0585 0.0074 -0.2643 0.1035 -0.0784 0.0073 -0.0879 107. (0.00225) RY*( 2) N 5 s( 0.04%)p99.99( 90.94%)d99.99( 9.01%) 0.0000 -0.0001 0.0208 0.0000 0.0283 -0.5883 -0.0167 -0.0283 0.5874 0.0197 0.0476 -0.4595 -0.0520 -0.0044 -0.1159 -0.1191 -0.2500 -0.0010 108. (0.00155) RY*( 3) N 5 s( 0.38%)p99.99( 98.26%)d 3.59( 1.36%) 0.0000 -0.0001 0.0616 0.0004 0.0087 0.3535 -0.0902 -0.0089 -0.3487 0.1023 0.0062 -0.8428 -0.0835 -0.0021 -0.0808 -0.0829 0.0145 0.0032 109. (0.00122) RY*( 4) N 5 s( 0.93%)p92.01( 85.91%)d14.09( 13.16%) 0.0000 0.0040 0.0965 0.0012 0.0094 0.6486 -0.0775 0.0099 0.6527 -0.0789 0.0000 0.0059 0.0005 0.1637 -0.1272 0.1276 -0.0002 -0.2690 110. (0.00022) RY*( 5) N 5 s( 6.80%)p 1.22( 8.31%)d12.48( 84.89%) 0.0000 0.0066 0.2600 0.0189 -0.0110 -0.0274 0.2060 -0.0066 -0.0314 0.1942 0.0023 0.0297 -0.0114 0.6751 -0.3040 0.2285 -0.0199 0.4981 111. (0.00013) RY*( 6) N 5 s( 0.02%)p99.99( 13.02%)d99.99( 86.95%) 0.0000 0.0127 -0.0050 0.0056 -0.0069 -0.2046 0.1570 -0.0074 -0.1962 0.1577 -0.0011 -0.0119 0.0109 -0.0356 -0.4658 0.5169 0.0142 -0.6196 112. (0.00011) RY*( 7) N 5 s( 0.01%)p 1.00( 17.97%)d 4.56( 82.02%) 0.0000 -0.0001 0.0088 0.0008 -0.0028 -0.1062 0.0448 0.0024 0.1213 -0.0341 -0.0220 -0.2412 0.3032 0.0447 0.5905 0.5849 0.3520 0.0588 113. (0.00005) RY*( 8) N 5 s( 0.00%)p 1.00( 71.62%)d 0.40( 28.38%) 114. (0.00001) RY*( 9) N 5 s( 0.03%)p99.99( 17.39%)d99.99( 82.58%) 115. (0.00001) RY*(10) N 5 s( 1.19%)p66.93( 79.95%)d15.79( 18.86%) 116. (0.00000) RY*(11) N 5 s( 1.09%)p77.71( 84.93%)d12.78( 13.97%) 117. (0.00001) RY*(12) N 5 s( 0.20%)p99.99( 30.89%)d99.99( 68.91%) 118. (0.00000) RY*(13) N 5 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.03%) 119. (0.03326) RY*( 1) S 6 s( 23.17%)p 0.19( 4.40%)d 3.13( 72.43%) 0.0000 0.0000 -0.0552 0.4781 -0.0051 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0325 0.1187 -0.0046 -0.0026 0.0000 0.1405 0.0249 0.0919 0.0070 0.0000 0.0000 -0.1695 0.6695 -0.4973 120. (0.01184) RY*( 2) S 6 s( 0.00%)p 1.00( 16.64%)d 5.01( 83.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0965 -0.3943 0.0406 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5138 0.7547 0.0000 0.0000 0.0000 121. (0.00860) RY*( 3) S 6 s( 3.23%)p12.50( 40.42%)d17.42( 56.34%) 0.0000 0.0000 -0.0144 0.1764 -0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0319 0.6138 0.0015 0.0083 0.0000 0.0390 -0.1399 0.0724 -0.0037 0.0000 0.0000 -0.6697 -0.2499 0.2292 122. (0.00766) RY*( 4) S 6 s( 0.00%)p 1.00( 29.11%)d 2.44( 70.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1285 0.5239 -0.0004 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8022 -0.2559 0.0000 0.0000 0.0000 123. (0.00237) RY*( 5) S 6 s( 0.07%)p99.99( 60.76%)d99.99( 39.17%) 0.0000 0.0000 0.0217 0.0090 0.0110 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.2595 -0.1146 0.0226 0.0000 -0.0535 0.6834 -0.2373 0.0070 0.0000 0.0000 0.0428 -0.3859 -0.4909 124. (0.00089) RY*( 6) S 6 s( 7.28%)p 6.22( 45.28%)d 6.52( 47.44%) 0.0000 0.0000 -0.0005 0.2638 0.0563 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 0.5411 0.2411 0.0099 0.0000 -0.0036 -0.3137 0.0388 0.0034 0.0000 0.0000 0.6719 -0.1435 -0.0489 125. (0.00045) RY*( 7) S 6 s( 0.00%)p 1.00( 85.51%)d 0.17( 14.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.4580 0.8032 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1937 0.3277 0.0000 0.0000 0.0000 126. (0.00037) RY*( 8) S 6 s( 9.87%)p 8.00( 78.93%)d 1.14( 11.21%) 0.0000 0.0000 -0.0134 0.3136 -0.0132 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 -0.1330 0.6748 -0.0655 0.0000 0.0435 0.2726 -0.4853 0.0105 0.0000 0.0000 -0.0619 0.0727 0.3209 127. (0.00010) RY*( 9) S 6 s( 52.95%)p 0.51( 27.16%)d 0.38( 19.90%) 128. (0.00007) RY*(10) S 6 s( 0.09%)p99.99( 98.78%)d12.85( 1.13%) 129. (0.00005) RY*(11) S 6 s( 0.00%)p 1.00( 71.19%)d 0.40( 28.81%) 130. (0.00003) RY*(12) S 6 s( 2.43%)p19.51( 47.41%)d20.64( 50.16%) 131. (0.00000) RY*(13) S 6 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 132. (0.00000) RY*(14) S 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 133. (0.00000) RY*(15) S 6 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 134. (0.00000) RY*(16) S 6 s( 99.31%)p 0.00( 0.21%)d 0.00( 0.48%) 135. (0.00000) RY*(17) S 6 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.06%) 136. (0.00279) RY*( 1) N 7 s( 89.34%)p 0.01( 1.20%)d 0.11( 9.45%) 0.0000 -0.0040 0.9452 0.0003 -0.0057 0.0399 -0.0615 -0.0051 -0.0215 0.0514 -0.0047 0.0585 0.0074 0.2643 -0.1035 -0.0784 0.0073 -0.0879 137. (0.00225) RY*( 2) N 7 s( 0.04%)p99.99( 90.94%)d99.99( 9.01%) 0.0000 -0.0001 0.0208 0.0000 -0.0283 0.5883 0.0167 -0.0283 0.5874 0.0197 0.0476 -0.4595 -0.0520 0.0044 0.1159 -0.1191 -0.2500 -0.0010 138. (0.00155) RY*( 3) N 7 s( 0.38%)p99.99( 98.26%)d 3.59( 1.36%) 0.0000 -0.0001 0.0616 0.0004 -0.0087 -0.3535 0.0902 -0.0089 -0.3487 0.1023 0.0062 -0.8428 -0.0835 0.0021 0.0808 -0.0829 0.0145 0.0032 139. (0.00122) RY*( 4) N 7 s( 0.93%)p92.01( 85.91%)d14.09( 13.16%) 0.0000 0.0040 0.0965 0.0012 -0.0094 -0.6486 0.0775 0.0099 0.6527 -0.0789 0.0000 0.0059 0.0005 -0.1637 0.1272 0.1276 -0.0002 -0.2690 140. (0.00022) RY*( 5) N 7 s( 6.80%)p 1.22( 8.31%)d12.48( 84.89%) 0.0000 0.0066 0.2600 0.0189 0.0110 0.0274 -0.2060 -0.0066 -0.0314 0.1942 0.0023 0.0297 -0.0114 -0.6751 0.3040 0.2285 -0.0199 0.4981 141. (0.00013) RY*( 6) N 7 s( 0.02%)p99.99( 13.02%)d99.99( 86.95%) 0.0000 0.0127 -0.0050 0.0056 0.0069 0.2046 -0.1570 -0.0074 -0.1962 0.1577 -0.0011 -0.0119 0.0109 0.0356 0.4658 0.5169 0.0142 -0.6196 142. (0.00011) RY*( 7) N 7 s( 0.01%)p 1.00( 17.97%)d 4.56( 82.02%) 0.0000 -0.0001 0.0088 0.0008 0.0028 0.1062 -0.0448 0.0024 0.1213 -0.0341 -0.0220 -0.2412 0.3032 -0.0447 -0.5905 0.5849 0.3520 0.0588 143. (0.00005) RY*( 8) N 7 s( 0.00%)p 1.00( 71.62%)d 0.40( 28.38%) 144. (0.00001) RY*( 9) N 7 s( 0.03%)p99.99( 17.39%)d99.99( 82.58%) 145. (0.00001) RY*(10) N 7 s( 1.19%)p66.93( 79.95%)d15.79( 18.86%) 146. (0.00000) RY*(11) N 7 s( 1.09%)p77.71( 84.93%)d12.78( 13.97%) 147. (0.00001) RY*(12) N 7 s( 0.20%)p99.99( 30.89%)d99.99( 68.91%) 148. (0.00000) RY*(13) N 7 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.03%) 149. (0.04100) RY ( 1) S 8 s( 20.87%)p 0.27( 5.56%)d 3.53( 73.57%) 0.0000 0.0000 -0.0167 0.4565 -0.0033 0.0002 0.0000 0.1036 -0.1228 0.0122 0.0010 0.0000 -0.0332 0.1360 -0.0131 -0.0010 0.0000 -0.0295 -0.0632 -0.0709 -0.0072 0.1769 -0.1355 0.2592 -0.6114 -0.4950 150. (0.01605) RY*( 2) S 8 s( 2.01%)p 7.49( 15.08%)d41.17( 82.91%) 0.0000 0.0000 -0.0220 0.1402 0.0027 0.0001 0.0000 -0.0255 0.0512 0.0029 0.0018 0.0000 0.0894 -0.3657 0.0367 0.0025 0.0000 -0.0575 -0.0144 -0.0300 -0.0027 -0.4761 0.0382 -0.6989 -0.2716 -0.1969 151. (0.00771) RY*( 3) S 8 s( 4.61%)p 9.38( 43.24%)d11.31( 52.15%) 0.0000 0.0000 -0.0085 0.2124 -0.0298 0.0001 0.0000 -0.0049 -0.6479 0.0158 -0.0117 0.0000 0.0130 -0.0531 0.0056 0.0003 0.0000 -0.0214 0.0724 -0.0594 0.0024 -0.0642 -0.6533 -0.0994 0.2478 0.1391 152. (0.00766) RY*( 4) S 8 s( 0.00%)p 1.00( 29.09%)d 2.44( 70.91%) 0.0000 0.0000 0.0000 0.0007 -0.0001 0.0000 0.0000 0.0000 -0.0022 0.0001 0.0000 0.0000 -0.1285 0.5237 -0.0004 -0.0109 0.0000 -0.0001 0.0002 -0.0002 0.0000 -0.8024 -0.0022 0.2555 0.0008 0.0005 153. (0.00208) RY*( 5) S 8 s( 0.39%)p99.99( 62.61%)d95.49( 37.00%) 0.0000 0.0000 -0.0228 0.0568 -0.0112 0.0000 0.0000 -0.0122 0.1543 -0.1008 0.0175 0.0000 -0.0026 0.0103 -0.0017 0.0000 0.0000 -0.0548 0.7174 -0.2719 0.0070 0.0137 -0.0796 0.0205 -0.3787 0.4687 154. (0.00087) RY*( 6) S 8 s( 6.85%)p 6.26( 42.91%)d 7.33( 50.24%) 0.0000 0.0000 0.0005 0.2553 0.0576 -0.0006 0.0000 -0.0446 -0.5401 -0.2562 -0.0083 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0055 0.2638 -0.0058 -0.0041 0.0001 0.6869 0.0002 0.1615 -0.0671 155. (0.00045) RY*( 7) S 8 s( 0.00%)p 1.00( 85.46%)d 0.17( 14.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0006 -0.0016 0.0002 0.0000 0.0019 0.4575 0.8032 0.0135 0.0000 0.0001 0.0001 0.0011 0.0000 0.1931 0.0001 -0.3287 -0.0003 0.0012 156. (0.00036) RY*( 8) S 8 s( 10.77%)p 7.07( 76.19%)d 1.21( 13.04%) 0.0000 0.0000 -0.0143 0.3274 -0.0164 -0.0011 0.0000 0.0017 0.1551 -0.6665 0.0649 0.0000 0.0004 -0.0026 -0.0015 -0.0001 0.0000 -0.0456 -0.2552 0.4711 -0.0103 -0.0024 -0.0913 -0.0022 -0.0820 0.3397 157. (0.00009) RY*( 9) S 8 s( 51.92%)p 0.53( 27.38%)d 0.40( 20.71%) 158. (0.00007) RY*(10) S 8 s( 0.04%)p99.99( 98.64%)d30.55( 1.31%) 159. (0.00005) RY*(11) S 8 s( 0.00%)p 1.00( 71.20%)d 0.40( 28.80%) 160. (0.00003) RY*(12) S 8 s( 2.50%)p19.08( 47.65%)d19.97( 49.86%) 161. (0.00000) RY*(13) S 8 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 162. (0.00000) RY*(14) S 8 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 163. (0.00000) RY*(15) S 8 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.06%) 164. (0.00000) RY*(16) S 8 s( 99.31%)p 0.00( 0.21%)d 0.00( 0.48%) 165. (0.00000) RY*(17) S 8 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.06%) 166. (0.15845) BD*( 1) S 1 - N 2 ( 63.90%) 0.7994* S 1 s( 16.12%)p 4.79( 77.26%)d 0.41( 6.62%) 0.0000 0.0002 0.3579 0.1820 -0.0022 0.0000 -0.0001 -0.7059 -0.0242 -0.0072 0.0000 -0.0001 -0.3041 -0.0449 0.0002 0.0008 -0.0001 -0.4226 -0.0073 0.0246 0.0019 0.0975 -0.0009 0.1050 0.1906 -0.0963 ( 36.10%) -0.6008* N 2 s( 17.83%)p 4.60( 82.05%)d 0.01( 0.13%) 0.0000 0.4222 0.0035 -0.0005 0.5685 0.0106 0.0011 -0.2335 0.0302 0.0020 0.6643 0.0217 0.0008 -0.0169 0.0260 -0.0098 0.0112 -0.0084 167. (0.51388) BD*( 2) S 1 - N 2 ( 83.62%) 0.9145* S 1 s( 10.10%)p 6.28( 63.43%)d 2.62( 26.47%) 0.0000 0.0004 0.2352 -0.2137 0.0061 -0.0001 -0.0009 0.0052 -0.1198 0.0109 0.0009 0.0007 0.5316 0.1168 0.0059 -0.0009 -0.0002 -0.5665 -0.0106 -0.0489 -0.0031 -0.1514 0.2265 -0.1785 -0.2963 0.2662 ( 16.38%) -0.4047* N 2 s( 0.28%)p99.99( 99.61%)d 0.39( 0.11%) -0.0005 0.0526 0.0086 -0.0001 0.6705 0.0036 -0.0011 0.6298 0.0056 -0.0009 -0.3867 0.0164 0.0008 0.0040 -0.0071 0.0117 0.0298 -0.0029 168. (0.16414) BD*( 1) S 1 - N 3 ( 63.63%) 0.7977* S 1 s( 16.17%)p 4.75( 76.77%)d 0.44( 7.06%) 0.0000 -0.0002 -0.3646 -0.1696 0.0018 0.0000 -0.0002 -0.6907 -0.1059 0.0003 0.0006 0.0001 0.2928 0.0384 -0.0004 -0.0007 0.0001 0.4379 0.0073 -0.0220 -0.0017 -0.0077 0.1542 -0.0959 -0.1746 0.0839 ( 36.37%) -0.6031* N 3 s( 17.80%)p 4.61( 82.08%)d 0.01( 0.13%) 0.0000 -0.4219 -0.0034 0.0005 0.5584 0.0105 0.0011 0.2433 -0.0301 -0.0020 -0.6696 -0.0214 -0.0008 -0.0170 0.0261 0.0100 -0.0108 0.0083 169. (0.53063) BD*( 1) S 1 - S 6 ( 78.48%) 0.8859* S 1 s( 12.34%)p 4.50( 55.58%)d 2.60( 32.09%) 0.0000 -0.0007 -0.1019 0.3360 -0.0103 0.0000 0.0003 -0.0193 0.1151 -0.0106 -0.0009 -0.0004 0.7046 -0.1849 -0.0055 0.0030 0.0002 -0.0829 -0.0195 0.0643 0.0039 0.1480 -0.2185 0.1966 0.3964 -0.2356 ( 21.52%) -0.4639* S 6 s( 0.71%)p99.99( 98.78%)d 0.71( 0.51%) 0.0000 -0.0005 0.0273 0.0800 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.9174 0.0524 0.0001 -0.0015 0.0002 -0.3779 -0.0203 0.0115 0.0006 0.0000 0.0000 -0.0114 0.0684 0.0168 170. (0.20426) BD*( 1) N 2 - S 4 ( 39.81%) 0.6310* N 2 s( 17.60%)p 4.67( 82.27%)d 0.01( 0.13%) 0.0000 0.4195 0.0026 -0.0005 0.1814 -0.0306 -0.0019 -0.6184 -0.0111 -0.0010 -0.6370 -0.0231 -0.0009 -0.0174 -0.0094 0.0251 -0.0136 -0.0081 ( 60.19%) -0.7758* S 4 s( 14.83%)p 5.66( 84.01%)d 0.08( 1.15%) 0.0000 0.0003 0.3800 0.0628 0.0012 0.0000 0.0000 0.4062 -0.0166 -0.0021 0.0001 0.0001 0.6978 0.0676 0.0032 -0.0003 0.0001 0.4282 0.0029 -0.0017 -0.0005 0.0416 0.0300 0.0815 -0.0473 -0.0034 171. (0.22334) BD*( 1) N 3 - S 8 ( 39.07%) 0.6251* N 3 s( 17.80%)p 4.61( 82.08%)d 0.01( 0.13%) 0.0000 0.4219 0.0034 -0.0005 -0.2432 0.0301 0.0020 -0.5584 -0.0105 -0.0011 -0.6696 -0.0214 -0.0008 0.0170 0.0100 0.0261 -0.0108 -0.0083 ( 60.93%) -0.7805* S 8 s( 14.83%)p 5.66( 84.01%)d 0.08( 1.15%) 0.0000 0.0003 0.3800 0.0628 0.0012 0.0000 0.0000 -0.4062 0.0166 0.0021 -0.0001 0.0001 0.6978 0.0676 0.0032 -0.0003 0.0001 0.4282 0.0029 -0.0017 -0.0005 -0.0416 -0.0300 0.0815 -0.0473 -0.0034 172. (0.22906) BD*( 1) S 4 - N 5 ( 60.60%) 0.7785* S 4 s( 14.41%)p 5.86( 84.43%)d 0.08( 1.15%) 0.0000 0.0003 0.3746 0.0620 0.0012 0.0000 0.0001 0.4272 -0.0168 -0.0021 0.0001 -0.0001 -0.6978 -0.0673 -0.0032 0.0003 0.0001 0.4124 0.0023 -0.0018 -0.0005 -0.0420 0.0308 -0.0810 -0.0475 -0.0055 ( 39.40%) -0.6277* N 5 s( 17.83%)p 4.60( 82.05%)d 0.01( 0.13%) 0.0000 0.4222 0.0035 -0.0005 0.2334 -0.0302 -0.0020 0.5685 0.0106 0.0011 -0.6643 -0.0217 -0.0008 0.0169 -0.0098 -0.0260 -0.0112 -0.0084 173. (0.87837) BD*( 2) S 4 - N 5 ( 66.57%) 0.8159* S 4 s( 4.18%)p22.60( 94.58%)d 0.30( 1.24%) 0.0000 0.0002 0.2023 0.0305 -0.0008 0.0000 -0.0005 -0.7751 0.0085 -0.0021 -0.0010 -0.0007 -0.0115 -0.0321 0.0027 0.0002 0.0001 0.5860 0.0205 0.0025 0.0002 0.0382 -0.0273 -0.0597 0.0050 0.0811 ( 33.43%) -0.5782* N 5 s( 0.29%)p99.99( 99.60%)d 0.39( 0.11%) -0.0005 0.0527 0.0086 -0.0001 -0.6299 -0.0056 0.0009 0.6704 0.0036 -0.0011 0.3867 -0.0164 -0.0008 -0.0040 0.0117 0.0071 -0.0298 -0.0029 174. (0.15026) BD*( 1) N 5 - S 6 ( 38.55%) 0.6209* N 5 s( 17.60%)p 4.68( 82.28%)d 0.01( 0.13%) 0.0000 -0.4195 -0.0026 0.0005 -0.6184 -0.0111 -0.0010 -0.1815 0.0306 0.0019 -0.6370 -0.0231 -0.0009 -0.0174 -0.0251 -0.0094 -0.0136 0.0081 ( 61.45%) -0.7839* S 6 s( 16.74%)p 4.89( 81.90%)d 0.08( 1.36%) 0.0000 -0.0003 -0.4008 -0.0820 -0.0006 0.0000 0.0001 0.6978 0.0679 0.0032 -0.0003 -0.0001 -0.2383 0.0064 0.0022 0.0002 0.0001 0.5201 0.0071 -0.0042 -0.0006 0.0413 -0.0820 0.0340 -0.0637 0.0007 175. (0.15026) BD*( 1) S 6 - N 7 ( 61.45%) 0.7839* S 6 s( 16.74%)p 4.89( 81.90%)d 0.08( 1.36%) 0.0000 -0.0003 -0.4008 -0.0820 -0.0006 0.0000 -0.0001 -0.6978 -0.0679 -0.0032 0.0003 -0.0001 -0.2383 0.0064 0.0022 0.0002 0.0001 0.5201 0.0071 -0.0042 -0.0006 -0.0413 0.0820 0.0340 -0.0637 0.0007 ( 38.55%) -0.6209* N 7 s( 17.60%)p 4.68( 82.28%)d 0.01( 0.13%) 0.0000 -0.4195 -0.0026 0.0005 0.6184 0.0111 0.0010 -0.1815 0.0306 0.0019 -0.6370 -0.0231 -0.0009 0.0174 0.0251 -0.0094 -0.0136 0.0081 176. (0.22906) BD*( 1) N 7 - S 8 ( 39.40%) 0.6277* N 7 s( 17.83%)p 4.60( 82.05%)d 0.01( 0.13%) 0.0000 -0.4222 -0.0035 0.0005 0.2334 -0.0302 -0.0020 -0.5685 -0.0106 -0.0011 0.6643 0.0217 0.0008 0.0169 -0.0098 0.0260 0.0112 0.0084 ( 60.60%) -0.7785* S 8 s( 14.41%)p 5.86( 84.43%)d 0.08( 1.15%) 0.0000 -0.0003 -0.3746 -0.0620 -0.0012 0.0000 0.0001 0.4272 -0.0168 -0.0021 0.0001 0.0001 0.6978 0.0673 0.0032 -0.0003 -0.0001 -0.4124 -0.0023 0.0018 0.0005 -0.0420 0.0308 0.0810 0.0475 0.0055 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 ======================================================================================== 1. BD ( 1) S 1 - N 2 126.1 184.8 116.3 205.3 20.0 41.8 340.9 21.4 2. BD ( 2) S 1 - N 2 126.1 184.8 133.5 99.0 63.4 111.8 43.3 68.3 3. BD ( 1) S 1 - N 3 126.1 355.2 116.1 337.5 18.1 41.3 200.3 22.3 4. BD ( 1) S 1 - S 6 90.0 270.0 93.7 80.7 170.0 114.0 270.0 156.0 5. BD ( 1) N 2 - S 4 126.1 265.2 135.6 283.3 16.6 63.5 63.2 21.0 6. BD ( 1) N 3 - S 8 126.1 274.8 138.7 249.7 22.3 63.5 116.8 21.0 7. BD ( 1) S 4 - N 5 53.9 274.8 64.6 298.0 22.5 138.2 70.9 21.4 8. BD ( 2) S 4 - N 5 53.9 274.8 51.7 183.1 69.8 68.2 133.3 68.3 9. BD ( 1) N 5 - S 6 53.9 355.2 44.4 13.3 16.6 123.1 163.4 10.2 10. BD ( 1) S 6 - N 7 126.1 4.8 123.1 16.6 10.2 44.4 166.7 16.6 11. BD ( 1) N 7 - S 8 126.1 85.2 138.2 109.1 21.4 64.6 242.0 22.5 12. BD ( 2) N 7 - S 8 126.1 85.2 68.2 46.7 68.3 51.7 356.9 69.8 13. BD*( 2) N 7 - S 8 126.1 85.2 68.2 46.7 68.3 51.7 356.9 69.8 38. LP ( 1) S 1 -- -- 19.8 89.7 -- -- -- -- 39. LP ( 1) N 2 -- -- 89.2 137.3 -- -- -- -- 40. LP ( 1) N 3 -- -- 90.0 45.0 -- -- -- -- 41. LP ( 2) N 3 -- -- 73.0 315.0 -- -- -- -- 42. LP ( 1) S 4 -- -- 160.4 180.0 -- -- -- -- 43. LP ( 1) N 5 -- -- 90.8 227.3 -- -- -- -- 44. LP ( 1) S 6 -- -- 20.2 270.0 -- -- -- -- 45. LP ( 1) N 7 -- -- 90.8 312.7 -- -- -- -- 46. LP ( 1) S 8 -- -- 160.4 0.0 -- -- -- -- 166. BD*( 1) S 1 - N 2 126.1 184.8 116.3 205.3 20.0 41.8 340.9 21.4 167. BD*( 2) S 1 - N 2 126.1 184.8 133.5 99.0 63.4 111.8 43.3 68.3 168. BD*( 1) S 1 - N 3 126.1 355.2 116.1 337.5 18.1 41.3 200.3 22.3 169. BD*( 1) S 1 - S 6 90.0 270.0 93.7 80.7 170.0 114.0 270.0 156.0 170. BD*( 1) N 2 - S 4 126.1 265.2 135.6 283.3 16.6 63.5 63.2 21.0 171. BD*( 1) N 3 - S 8 126.1 274.8 138.7 249.7 22.3 63.5 116.8 21.0 172. BD*( 1) S 4 - N 5 53.9 274.8 64.6 298.0 22.5 138.2 70.9 21.4 173. BD*( 2) S 4 - N 5 53.9 274.8 51.7 183.1 69.8 68.2 133.3 68.3 174. BD*( 1) N 5 - S 6 53.9 355.2 44.4 13.3 16.6 123.1 163.4 10.2 175. BD*( 1) S 6 - N 7 126.1 4.8 123.1 16.6 10.2 44.4 166.7 16.6 176. BD*( 1) N 7 - S 8 126.1 85.2 138.2 109.1 21.4 64.6 242.0 22.5 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) S 1 - N 2 / 78. RY*( 3) N 3 0.62 1.46 0.027 1. BD ( 1) S 1 - N 2 / 91. RY*( 3) S 4 0.99 1.37 0.033 1. BD ( 1) S 1 - N 2 /121. RY*( 3) S 6 0.51 1.37 0.024 1. BD ( 1) S 1 - N 2 /124. RY*( 6) S 6 0.61 1.95 0.031 1. BD ( 1) S 1 - N 2 /167. BD*( 2) S 1 - N 2 24.47 0.82 0.143 1. BD ( 1) S 1 - N 2 /168. BD*( 1) S 1 - N 3 0.60 0.91 0.021 1. BD ( 1) S 1 - N 2 /169. BD*( 1) S 1 - S 6 16.42 0.83 0.119 1. BD ( 1) S 1 - N 2 /172. BD*( 1) S 4 - N 5 1.34 0.81 0.031 2. BD ( 2) S 1 - N 2 / 81. RY*( 6) N 3 0.54 2.57 0.036 2. BD ( 2) S 1 - N 2 / 90. RY*( 2) S 4 3.90 1.06 0.062 2. BD ( 2) S 1 - N 2 / 93. RY*( 5) S 4 1.29 0.74 0.030 2. BD ( 2) S 1 - N 2 /166. BD*( 1) S 1 - N 2 14.71 0.51 0.079 2. BD ( 2) S 1 - N 2 /167. BD*( 2) S 1 - N 2 1.20 0.45 0.022 2. BD ( 2) S 1 - N 2 /168. BD*( 1) S 1 - N 3 10.74 0.54 0.070 2. BD ( 2) S 1 - N 2 /169. BD*( 1) S 1 - S 6 43.17 0.47 0.136 2. BD ( 2) S 1 - N 2 /170. BD*( 1) N 2 - S 4 4.74 0.46 0.042 2. BD ( 2) S 1 - N 2 /172. BD*( 1) S 4 - N 5 1.18 0.45 0.021 2. BD ( 2) S 1 - N 2 /173. BD*( 2) S 4 - N 5 21.66 0.20 0.071 3. BD ( 1) S 1 - N 3 / 65. RY*( 3) N 2 0.71 1.47 0.029 3. BD ( 1) S 1 - N 3 /124. RY*( 6) S 6 0.54 1.96 0.029 3. BD ( 1) S 1 - N 3 /151. RY*( 3) S 8 0.95 1.38 0.033 3. BD ( 1) S 1 - N 3 /167. BD*( 2) S 1 - N 2 24.02 0.82 0.143 3. BD ( 1) S 1 - N 3 /169. BD*( 1) S 1 - S 6 13.04 0.84 0.106 3. BD ( 1) S 1 - N 3 /176. BD*( 1) N 7 - S 8 1.30 0.82 0.030 4. BD ( 1) S 1 - S 6 / 13. BD*( 2) N 7 - S 8 35.32 0.10 0.061 4. BD ( 1) S 1 - S 6 / 54. RY*( 8) S 1 0.82 1.11 0.031 4. BD ( 1) S 1 - S 6 / 56. RY*( 10) S 1 0.93 0.83 0.028 4. BD ( 1) S 1 - S 6 / 57. RY*( 11) S 1 0.79 1.05 0.029 4. BD ( 1) S 1 - S 6 / 81. RY*( 6) N 3 0.87 2.47 0.047 4. BD ( 1) S 1 - S 6 / 98. RY*( 10) S 4 0.53 2.26 0.035 4. BD ( 1) S 1 - S 6 /119. RY*( 1) S 6 1.46 0.90 0.036 4. BD ( 1) S 1 - S 6 /123. RY*( 5) S 6 1.84 0.64 0.035 4. BD ( 1) S 1 - S 6 /154. RY*( 6) S 8 0.81 1.51 0.035 4. BD ( 1) S 1 - S 6 /158. RY*( 10) S 8 0.55 2.26 0.036 4. BD ( 1) S 1 - S 6 /166. BD*( 1) S 1 - N 2 19.55 0.41 0.086 4. BD ( 1) S 1 - S 6 /167. BD*( 2) S 1 - N 2 101.07 0.35 0.171 4. BD ( 1) S 1 - S 6 /168. BD*( 1) S 1 - N 3 32.97 0.44 0.116 4. BD ( 1) S 1 - S 6 /169. BD*( 1) S 1 - S 6 64.01 0.36 0.140 4. BD ( 1) S 1 - S 6 /172. BD*( 1) S 4 - N 5 0.83 0.35 0.016 4. BD ( 1) S 1 - S 6 /173. BD*( 2) S 4 - N 5 31.58 0.10 0.058 4. BD ( 1) S 1 - S 6 /174. BD*( 1) N 5 - S 6 7.54 0.38 0.052 4. BD ( 1) S 1 - S 6 /175. BD*( 1) S 6 - N 7 7.84 0.38 0.053 4. BD ( 1) S 1 - S 6 /176. BD*( 1) N 7 - S 8 0.71 0.35 0.015 5. BD ( 1) N 2 - S 4 / 47. RY*( 1) S 1 0.79 1.46 0.030 5. BD ( 1) N 2 - S 4 / 48. RY*( 2) S 1 0.78 1.42 0.030 5. BD ( 1) N 2 - S 4 /167. BD*( 2) S 1 - N 2 1.61 0.86 0.038 5. BD ( 1) N 2 - S 4 /168. BD*( 1) S 1 - N 3 0.94 0.94 0.027 5. BD ( 1) N 2 - S 4 /172. BD*( 1) S 4 - N 5 1.24 0.85 0.031 5. BD ( 1) N 2 - S 4 /173. BD*( 2) S 4 - N 5 3.95 0.61 0.058 6. BD ( 1) N 3 - S 8 / 13. BD*( 2) N 7 - S 8 3.21 0.60 0.052 6. BD ( 1) N 3 - S 8 / 48. RY*( 2) S 1 1.12 1.41 0.036 6. BD ( 1) N 3 - S 8 /166. BD*( 1) S 1 - N 2 0.95 0.90 0.027 6. BD ( 1) N 3 - S 8 /167. BD*( 2) S 1 - N 2 1.25 0.85 0.033 6. BD ( 1) N 3 - S 8 /169. BD*( 1) S 1 - S 6 0.58 0.86 0.023 6. BD ( 1) N 3 - S 8 /176. BD*( 1) N 7 - S 8 1.10 0.84 0.029 7. BD ( 1) S 4 - N 5 /119. RY*( 1) S 6 0.62 1.39 0.026 7. BD ( 1) S 4 - N 5 /121. RY*( 3) S 6 0.98 1.40 0.033 7. BD ( 1) S 4 - N 5 /170. BD*( 1) N 2 - S 4 1.25 0.85 0.030 7. BD ( 1) S 4 - N 5 /173. BD*( 2) S 4 - N 5 1.18 0.60 0.031 7. BD ( 1) S 4 - N 5 /175. BD*( 1) S 6 - N 7 1.46 0.88 0.033 8. BD ( 2) S 4 - N 5 / 63. RY*( 1) N 2 0.51 1.75 0.028 8. BD ( 2) S 4 - N 5 /119. RY*( 1) S 6 1.22 1.06 0.033 8. BD ( 2) S 4 - N 5 /120. RY*( 2) S 6 2.08 1.14 0.045 8. BD ( 2) S 4 - N 5 /123. RY*( 5) S 6 1.05 0.81 0.027 8. BD ( 2) S 4 - N 5 /167. BD*( 2) S 1 - N 2 3.68 0.52 0.043 8. BD ( 2) S 4 - N 5 /169. BD*( 1) S 1 - S 6 1.92 0.53 0.032 8. BD ( 2) S 4 - N 5 /170. BD*( 1) N 2 - S 4 1.13 0.53 0.022 8. BD ( 2) S 4 - N 5 /173. BD*( 2) S 4 - N 5 3.74 0.27 0.036 8. BD ( 2) S 4 - N 5 /174. BD*( 1) N 5 - S 6 3.23 0.55 0.038 8. BD ( 2) S 4 - N 5 /175. BD*( 1) S 6 - N 7 2.77 0.55 0.035 9. BD ( 1) N 5 - S 6 / 13. BD*( 2) N 7 - S 8 0.74 0.62 0.025 9. BD ( 1) N 5 - S 6 / 91. RY*( 3) S 4 0.83 1.42 0.031 9. BD ( 1) N 5 - S 6 /138. RY*( 3) N 7 0.52 1.51 0.025 9. BD ( 1) N 5 - S 6 /170. BD*( 1) N 2 - S 4 1.11 0.87 0.029 9. BD ( 1) N 5 - S 6 /173. BD*( 2) S 4 - N 5 2.19 0.62 0.043 9. BD ( 1) N 5 - S 6 /174. BD*( 1) N 5 - S 6 0.69 0.90 0.023 9. BD ( 1) N 5 - S 6 /175. BD*( 1) S 6 - N 7 1.16 0.90 0.030 10. BD ( 1) S 6 - N 7 / 13. BD*( 2) N 7 - S 8 2.19 0.62 0.043 10. BD ( 1) S 6 - N 7 /108. RY*( 3) N 5 0.52 1.51 0.025 10. BD ( 1) S 6 - N 7 /151. RY*( 3) S 8 0.83 1.42 0.031 10. BD ( 1) S 6 - N 7 /171. BD*( 1) N 3 - S 8 1.15 0.87 0.030 10. BD ( 1) S 6 - N 7 /173. BD*( 2) S 4 - N 5 0.74 0.62 0.025 10. BD ( 1) S 6 - N 7 /174. BD*( 1) N 5 - S 6 1.16 0.90 0.030 10. BD ( 1) S 6 - N 7 /175. BD*( 1) S 6 - N 7 0.69 0.90 0.023 11. BD ( 1) N 7 - S 8 / 13. BD*( 2) N 7 - S 8 1.18 0.60 0.031 11. BD ( 1) N 7 - S 8 /119. RY*( 1) S 6 0.62 1.39 0.026 11. BD ( 1) N 7 - S 8 /121. RY*( 3) S 6 0.98 1.40 0.033 11. BD ( 1) N 7 - S 8 /171. BD*( 1) N 3 - S 8 1.44 0.85 0.033 11. BD ( 1) N 7 - S 8 /174. BD*( 1) N 5 - S 6 1.46 0.88 0.033 12. BD ( 2) N 7 - S 8 / 13. BD*( 2) N 7 - S 8 3.74 0.27 0.036 12. BD ( 2) N 7 - S 8 /119. RY*( 1) S 6 1.22 1.06 0.033 12. BD ( 2) N 7 - S 8 /120. RY*( 2) S 6 2.08 1.14 0.045 12. BD ( 2) N 7 - S 8 /123. RY*( 5) S 6 1.05 0.81 0.027 12. BD ( 2) N 7 - S 8 /169. BD*( 1) S 1 - S 6 2.26 0.53 0.035 12. BD ( 2) N 7 - S 8 /171. BD*( 1) N 3 - S 8 0.67 0.52 0.017 12. BD ( 2) N 7 - S 8 /174. BD*( 1) N 5 - S 6 2.77 0.55 0.035 12. BD ( 2) N 7 - S 8 /175. BD*( 1) S 6 - N 7 3.23 0.55 0.038 13. BD*( 2) N 7 - S 8 /120. RY*( 2) S 6 1.72 0.87 0.052 13. BD*( 2) N 7 - S 8 /136. RY*( 1) N 7 0.87 1.48 0.048 13. BD*( 2) N 7 - S 8 /137. RY*( 2) N 7 0.68 0.96 0.035 13. BD*( 2) N 7 - S 8 /149. RY ( 1) S 8 3.79 0.81 0.073 13. BD*( 2) N 7 - S 8 /150. RY*( 2) S 8 4.54 0.86 0.083 13. BD*( 2) N 7 - S 8 /153. RY*( 5) S 8 4.84 0.53 0.068 13. BD*( 2) N 7 - S 8 /160. RY*( 12) S 8 0.90 0.95 0.040 13. BD*( 2) N 7 - S 8 /169. BD*( 1) S 1 - S 6 2.06 0.26 0.025 13. BD*( 2) N 7 - S 8 /171. BD*( 1) N 3 - S 8 12.78 0.25 0.067 13. BD*( 2) N 7 - S 8 /172. BD*( 1) S 4 - N 5 0.56 0.24 0.014 13. BD*( 2) N 7 - S 8 /174. BD*( 1) N 5 - S 6 0.84 0.28 0.019 13. BD*( 2) N 7 - S 8 /175. BD*( 1) S 6 - N 7 8.67 0.28 0.061 13. BD*( 2) N 7 - S 8 /176. BD*( 1) N 7 - S 8 39.49 0.24 0.118 15. CR ( 2) S 1 / 64. RY*( 2) N 2 1.37 9.80 0.103 15. CR ( 2) S 1 / 77. RY*( 2) N 3 1.36 9.80 0.103 15. CR ( 2) S 1 /167. BD*( 2) S 1 - N 2 2.35 9.08 0.151 15. CR ( 2) S 1 /169. BD*( 1) S 1 - S 6 0.71 9.10 0.084 15. CR ( 2) S 1 /170. BD*( 1) N 2 - S 4 0.95 9.09 0.087 15. CR ( 2) S 1 /171. BD*( 1) N 3 - S 8 0.73 9.08 0.077 17. CR ( 4) S 1 /167. BD*( 2) S 1 - N 2 0.67 6.12 0.066 17. CR ( 4) S 1 /169. BD*( 1) S 1 - S 6 1.01 6.13 0.082 19. CR ( 1) N 2 /167. BD*( 2) S 1 - N 2 0.79 14.36 0.111 19. CR ( 1) N 2 /173. BD*( 2) S 4 - N 5 0.63 14.12 0.113 20. CR ( 1) N 3 / 13. BD*( 2) N 7 - S 8 0.64 14.11 0.113 20. CR ( 1) N 3 /167. BD*( 2) S 1 - N 2 1.39 14.36 0.146 22. CR ( 2) S 4 / 64. RY*( 2) N 2 1.35 9.80 0.103 22. CR ( 2) S 4 /107. RY*( 2) N 5 1.37 9.80 0.103 22. CR ( 2) S 4 /166. BD*( 1) S 1 - N 2 0.75 9.14 0.077 22. CR ( 2) S 4 /167. BD*( 2) S 1 - N 2 0.67 9.08 0.080 22. CR ( 2) S 4 /174. BD*( 1) N 5 - S 6 1.02 9.11 0.090 23. CR ( 3) S 4 /173. BD*( 2) S 4 - N 5 0.79 5.87 0.081 28. CR ( 2) S 6 / 13. BD*( 2) N 7 - S 8 0.82 8.84 0.102 28. CR ( 2) S 6 /107. RY*( 2) N 5 1.35 9.80 0.103 28. CR ( 2) S 6 /137. RY*( 2) N 7 1.35 9.80 0.103 28. CR ( 2) S 6 /172. BD*( 1) S 4 - N 5 0.75 9.08 0.078 28. CR ( 2) S 6 /173. BD*( 2) S 4 - N 5 0.82 8.84 0.102 28. CR ( 2) S 6 /174. BD*( 1) N 5 - S 6 0.50 9.11 0.063 28. CR ( 2) S 6 /175. BD*( 1) S 6 - N 7 0.50 9.11 0.063 28. CR ( 2) S 6 /176. BD*( 1) N 7 - S 8 0.75 9.08 0.078 34. CR ( 2) S 8 / 77. RY*( 2) N 3 1.36 9.80 0.103 34. CR ( 2) S 8 /137. RY*( 2) N 7 1.37 9.80 0.103 34. CR ( 2) S 8 /168. BD*( 1) S 1 - N 3 0.72 9.17 0.075 34. CR ( 2) S 8 /175. BD*( 1) S 6 - N 7 1.02 9.11 0.090 35. CR ( 3) S 8 / 13. BD*( 2) N 7 - S 8 0.79 5.87 0.081 38. LP ( 1) S 1 / 64. RY*( 2) N 2 0.60 1.51 0.027 38. LP ( 1) S 1 / 77. RY*( 2) N 3 0.61 1.51 0.027 38. LP ( 1) S 1 /167. BD*( 2) S 1 - N 2 2.67 0.80 0.047 38. LP ( 1) S 1 /169. BD*( 1) S 1 - S 6 1.03 0.81 0.030 38. LP ( 1) S 1 /170. BD*( 1) N 2 - S 4 4.48 0.80 0.056 38. LP ( 1) S 1 /171. BD*( 1) N 3 - S 8 4.01 0.80 0.053 39. LP ( 1) N 2 / 47. RY*( 1) S 1 1.23 1.26 0.036 39. LP ( 1) N 2 / 48. RY*( 2) S 1 0.50 1.22 0.023 39. LP ( 1) N 2 / 49. RY*( 3) S 1 0.88 1.28 0.031 39. LP ( 1) N 2 / 89. RY*( 1) S 4 1.67 1.21 0.041 39. LP ( 1) N 2 / 91. RY*( 3) S 4 0.82 1.21 0.029 39. LP ( 1) N 2 / 92. RY*( 4) S 4 0.90 1.28 0.031 39. LP ( 1) N 2 /166. BD*( 1) S 1 - N 2 0.81 0.71 0.021 39. LP ( 1) N 2 /167. BD*( 2) S 1 - N 2 4.11 0.66 0.051 39. LP ( 1) N 2 /168. BD*( 1) S 1 - N 3 3.16 0.74 0.043 39. LP ( 1) N 2 /169. BD*( 1) S 1 - S 6 1.36 0.67 0.030 39. LP ( 1) N 2 /172. BD*( 1) S 4 - N 5 4.31 0.65 0.048 39. LP ( 1) N 2 /173. BD*( 2) S 4 - N 5 9.21 0.41 0.068 40. LP ( 1) N 3 / 13. BD*( 2) N 7 - S 8 8.59 0.41 0.066 40. LP ( 1) N 3 / 48. RY*( 2) S 1 1.34 1.22 0.038 40. LP ( 1) N 3 / 49. RY*( 3) S 1 0.89 1.28 0.031 40. LP ( 1) N 3 /149. RY ( 1) S 8 1.66 1.21 0.041 40. LP ( 1) N 3 /151. RY*( 3) S 8 0.79 1.21 0.029 40. LP ( 1) N 3 /152. RY*( 4) S 8 0.89 1.28 0.031 40. LP ( 1) N 3 /166. BD*( 1) S 1 - N 2 2.70 0.71 0.039 40. LP ( 1) N 3 /167. BD*( 2) S 1 - N 2 3.48 0.66 0.047 40. LP ( 1) N 3 /168. BD*( 1) S 1 - N 3 1.32 0.74 0.028 40. LP ( 1) N 3 /169. BD*( 1) S 1 - S 6 3.02 0.67 0.045 40. LP ( 1) N 3 /176. BD*( 1) N 7 - S 8 4.40 0.65 0.049 41. LP ( 2) N 3 / 13. BD*( 2) N 7 - S 8 63.07 0.15 0.096 41. LP ( 2) N 3 / 47. RY*( 1) S 1 5.74 1.00 0.078 41. LP ( 2) N 3 / 48. RY*( 2) S 1 1.16 0.96 0.034 41. LP ( 2) N 3 / 50. RY*( 4) S 1 1.64 0.69 0.035 41. LP ( 2) N 3 / 77. RY*( 2) N 3 1.24 1.11 0.038 41. LP ( 2) N 3 /150. RY*( 2) S 8 6.44 1.00 0.082 41. LP ( 2) N 3 /151. RY*( 3) S 8 0.65 0.95 0.025 41. LP ( 2) N 3 /153. RY*( 5) S 8 1.83 0.68 0.036 41. LP ( 2) N 3 /166. BD*( 1) S 1 - N 2 1.92 0.45 0.029 41. LP ( 2) N 3 /167. BD*( 2) S 1 - N 2 25.25 0.40 0.090 41. LP ( 2) N 3 /168. BD*( 1) S 1 - N 3 16.12 0.48 0.086 41. LP ( 2) N 3 /169. BD*( 1) S 1 - S 6 6.30 0.41 0.046 41. LP ( 2) N 3 /171. BD*( 1) N 3 - S 8 15.94 0.39 0.076 41. LP ( 2) N 3 /176. BD*( 1) N 7 - S 8 0.97 0.39 0.019 42. LP ( 1) S 4 / 13. BD*( 2) N 7 - S 8 0.59 0.55 0.021 42. LP ( 1) S 4 / 64. RY*( 2) N 2 0.63 1.52 0.028 42. LP ( 1) S 4 /107. RY*( 2) N 5 0.61 1.52 0.027 42. LP ( 1) S 4 /166. BD*( 1) S 1 - N 2 3.96 0.85 0.054 42. LP ( 1) S 4 /167. BD*( 2) S 1 - N 2 0.86 0.80 0.027 42. LP ( 1) S 4 /174. BD*( 1) N 5 - S 6 4.75 0.83 0.058 43. LP ( 1) N 5 / 89. RY*( 1) S 4 0.63 1.21 0.025 43. LP ( 1) N 5 / 90. RY*( 2) S 4 0.88 1.27 0.031 43. LP ( 1) N 5 / 92. RY*( 4) S 4 0.88 1.28 0.031 43. LP ( 1) N 5 /120. RY*( 2) S 6 0.63 1.28 0.026 43. LP ( 1) N 5 /121. RY*( 3) S 6 0.89 1.21 0.030 43. LP ( 1) N 5 /122. RY*( 4) S 6 0.89 1.28 0.031 43. LP ( 1) N 5 /169. BD*( 1) S 1 - S 6 1.46 0.67 0.031 43. LP ( 1) N 5 /170. BD*( 1) N 2 - S 4 4.10 0.66 0.047 43. LP ( 1) N 5 /173. BD*( 2) S 4 - N 5 5.74 0.41 0.054 43. LP ( 1) N 5 /174. BD*( 1) N 5 - S 6 1.38 0.69 0.027 43. LP ( 1) N 5 /175. BD*( 1) S 6 - N 7 2.23 0.69 0.035 44. LP ( 1) S 6 / 13. BD*( 2) N 7 - S 8 1.62 0.55 0.035 44. LP ( 1) S 6 /107. RY*( 2) N 5 0.63 1.52 0.028 44. LP ( 1) S 6 /137. RY*( 2) N 7 0.63 1.52 0.028 44. LP ( 1) S 6 /172. BD*( 1) S 4 - N 5 4.01 0.79 0.053 44. LP ( 1) S 6 /173. BD*( 2) S 4 - N 5 1.62 0.55 0.035 44. LP ( 1) S 6 /176. BD*( 1) N 7 - S 8 4.01 0.79 0.053 45. LP ( 1) N 7 / 13. BD*( 2) N 7 - S 8 5.74 0.41 0.054 45. LP ( 1) N 7 /120. RY*( 2) S 6 0.63 1.28 0.026 45. LP ( 1) N 7 /121. RY*( 3) S 6 0.89 1.21 0.030 45. LP ( 1) N 7 /122. RY*( 4) S 6 0.89 1.28 0.031 45. LP ( 1) N 7 /149. RY ( 1) S 8 0.63 1.21 0.025 45. LP ( 1) N 7 /150. RY*( 2) S 8 0.88 1.27 0.031 45. LP ( 1) N 7 /152. RY*( 4) S 8 0.88 1.28 0.031 45. LP ( 1) N 7 /169. BD*( 1) S 1 - S 6 1.36 0.67 0.030 45. LP ( 1) N 7 /171. BD*( 1) N 3 - S 8 4.26 0.65 0.048 45. LP ( 1) N 7 /174. BD*( 1) N 5 - S 6 2.23 0.69 0.035 45. LP ( 1) N 7 /175. BD*( 1) S 6 - N 7 1.38 0.69 0.027 46. LP ( 1) S 8 / 77. RY*( 2) N 3 0.62 1.51 0.028 46. LP ( 1) S 8 /137. RY*( 2) N 7 0.61 1.52 0.027 46. LP ( 1) S 8 /168. BD*( 1) S 1 - N 3 3.92 0.89 0.054 46. LP ( 1) S 8 /173. BD*( 2) S 4 - N 5 0.59 0.55 0.021 46. LP ( 1) S 8 /175. BD*( 1) S 6 - N 7 4.75 0.83 0.058 149. RY ( 1) S 8 / 96. RY*( 8) S 4 0.55 0.27 0.076 149. RY ( 1) S 8 /138. RY*( 3) N 7 0.78 0.09 0.050 149. RY ( 1) S 8 /157. RY*( 9) S 8 1.75 0.25 0.131 166. BD*( 1) S 1 - N 2 / 47. RY*( 1) S 1 4.58 0.55 0.151 166. BD*( 1) S 1 - N 2 / 48. RY*( 2) S 1 0.58 0.51 0.053 166. BD*( 1) S 1 - N 2 / 49. RY*( 3) S 1 3.27 0.57 0.133 166. BD*( 1) S 1 - N 2 / 50. RY*( 4) S 1 2.60 0.24 0.078 166. BD*( 1) S 1 - N 2 / 63. RY*( 1) N 2 0.56 1.17 0.081 166. BD*( 1) S 1 - N 2 / 64. RY*( 2) N 2 1.12 0.66 0.086 166. BD*( 1) S 1 - N 2 /168. BD*( 1) S 1 - N 3 2.35 0.03 0.020 167. BD*( 2) S 1 - N 2 / 47. RY*( 1) S 1 2.93 0.60 0.073 167. BD*( 2) S 1 - N 2 / 48. RY*( 2) S 1 0.81 0.56 0.037 167. BD*( 2) S 1 - N 2 / 50. RY*( 4) S 1 3.01 0.29 0.052 167. BD*( 2) S 1 - N 2 / 54. RY*( 8) S 1 2.15 0.76 0.071 167. BD*( 2) S 1 - N 2 / 55. RY*( 9) S 1 0.88 1.94 0.073 167. BD*( 2) S 1 - N 2 / 56. RY*( 10) S 1 2.58 0.48 0.062 167. BD*( 2) S 1 - N 2 / 57. RY*( 11) S 1 2.12 0.70 0.068 167. BD*( 2) S 1 - N 2 / 67. RY*( 5) N 2 0.57 2.14 0.061 167. BD*( 2) S 1 - N 2 / 81. RY*( 6) N 3 1.01 2.12 0.082 167. BD*( 2) S 1 - N 2 / 83. RY*( 8) N 3 0.55 3.21 0.074 167. BD*( 2) S 1 - N 2 / 90. RY*( 2) S 4 1.32 0.61 0.049 167. BD*( 2) S 1 - N 2 /121. RY*( 3) S 6 0.64 0.56 0.033 167. BD*( 2) S 1 - N 2 /124. RY*( 6) S 6 0.84 1.14 0.055 167. BD*( 2) S 1 - N 2 /166. BD*( 1) S 1 - N 2 1.73 0.05 0.015 167. BD*( 2) S 1 - N 2 /168. BD*( 1) S 1 - N 3 51.86 0.09 0.103 167. BD*( 2) S 1 - N 2 /169. BD*( 1) S 1 - S 6 4120.25 0.01 0.296 167. BD*( 2) S 1 - N 2 /174. BD*( 1) N 5 - S 6 0.58 0.03 0.006 168. BD*( 1) S 1 - N 3 / 47. RY*( 1) S 1 1.07 0.52 0.070 168. BD*( 1) S 1 - N 3 / 49. RY*( 3) S 1 2.95 0.53 0.121 168. BD*( 1) S 1 - N 3 / 50. RY*( 4) S 1 2.88 0.20 0.075 168. BD*( 1) S 1 - N 3 / 56. RY*( 10) S 1 1.05 0.39 0.063 168. BD*( 1) S 1 - N 3 / 76. RY*( 1) N 3 0.67 1.13 0.086 168. BD*( 1) S 1 - N 3 / 77. RY*( 2) N 3 1.21 0.63 0.085 168. BD*( 1) S 1 - N 3 /149. RY ( 1) S 8 0.53 0.47 0.044 169. BD*( 1) S 1 - S 6 / 50. RY*( 4) S 1 1.98 0.28 0.040 169. BD*( 1) S 1 - S 6 / 51. RY*( 5) S 1 1.80 1.12 0.078 169. BD*( 1) S 1 - S 6 / 53. RY*( 7) S 1 0.75 0.85 0.044 169. BD*( 1) S 1 - S 6 / 54. RY*( 8) S 1 1.67 0.75 0.061 169. BD*( 1) S 1 - S 6 / 56. RY*( 10) S 1 2.05 0.47 0.054 169. BD*( 1) S 1 - S 6 / 62. RY*( 16) S 1 0.57 13.65 0.153 169. BD*( 1) S 1 - S 6 / 65. RY*( 3) N 2 0.71 0.63 0.037 169. BD*( 1) S 1 - S 6 / 81. RY*( 6) N 3 1.24 2.10 0.089 169. BD*( 1) S 1 - S 6 / 83. RY*( 8) N 3 0.51 3.20 0.070 169. BD*( 1) S 1 - S 6 /106. RY*( 1) N 5 0.61 1.21 0.047 169. BD*( 1) S 1 - S 6 /119. RY*( 1) S 6 5.15 0.53 0.088 169. BD*( 1) S 1 - S 6 /121. RY*( 3) S 6 3.65 0.54 0.076 169. BD*( 1) S 1 - S 6 /123. RY*( 5) S 6 1.37 0.28 0.034 169. BD*( 1) S 1 - S 6 /124. RY*( 6) S 6 3.19 1.12 0.104 169. BD*( 1) S 1 - S 6 /126. RY*( 8) S 6 2.71 0.84 0.083 169. BD*( 1) S 1 - S 6 /130. RY*( 12) S 6 0.70 0.69 0.038 169. BD*( 1) S 1 - S 6 /132. RY*( 14) S 6 0.70 16.76 0.187 169. BD*( 1) S 1 - S 6 /136. RY*( 1) N 7 0.71 1.21 0.051 169. BD*( 1) S 1 - S 6 /166. BD*( 1) S 1 - N 2 207.59 0.04 0.140 169. BD*( 1) S 1 - S 6 /168. BD*( 1) S 1 - N 3 227.72 0.07 0.196 169. BD*( 1) S 1 - S 6 /174. BD*( 1) N 5 - S 6 7.41 0.02 0.017 169. BD*( 1) S 1 - S 6 /175. BD*( 1) S 6 - N 7 5.77 0.02 0.015 170. BD*( 1) N 2 - S 4 / 63. RY*( 1) N 2 0.73 1.22 0.083 170. BD*( 1) N 2 - S 4 / 64. RY*( 2) N 2 1.22 0.71 0.082 170. BD*( 1) N 2 - S 4 / 89. RY*( 1) S 4 6.40 0.55 0.151 170. BD*( 1) N 2 - S 4 / 90. RY*( 2) S 4 2.02 0.60 0.094 170. BD*( 1) N 2 - S 4 / 92. RY*( 4) S 4 3.44 0.61 0.126 170. BD*( 1) N 2 - S 4 / 93. RY*( 5) S 4 3.44 0.28 0.086 170. BD*( 1) N 2 - S 4 / 99. RY*( 11) S 4 0.62 0.47 0.048 170. BD*( 1) N 2 - S 4 /166. BD*( 1) S 1 - N 2 3.88 0.05 0.029 170. BD*( 1) N 2 - S 4 /168. BD*( 1) S 1 - N 3 3.29 0.08 0.034 170. BD*( 1) N 2 - S 4 /174. BD*( 1) N 5 - S 6 15.43 0.02 0.041 171. BD*( 1) N 3 - S 8 / 76. RY*( 1) N 3 0.74 1.22 0.080 171. BD*( 1) N 3 - S 8 / 77. RY*( 2) N 3 1.30 0.72 0.081 171. BD*( 1) N 3 - S 8 /149. RY ( 1) S 8 6.76 0.56 0.151 171. BD*( 1) N 3 - S 8 /150. RY*( 2) S 8 1.96 0.61 0.089 171. BD*( 1) N 3 - S 8 /152. RY*( 4) S 8 3.72 0.62 0.126 171. BD*( 1) N 3 - S 8 /153. RY*( 5) S 8 3.49 0.28 0.084 171. BD*( 1) N 3 - S 8 /159. RY*( 11) S 8 0.65 0.48 0.047 171. BD*( 1) N 3 - S 8 /166. BD*( 1) S 1 - N 2 4.84 0.06 0.034 171. BD*( 1) N 3 - S 8 /168. BD*( 1) S 1 - N 3 1.68 0.09 0.025 171. BD*( 1) N 3 - S 8 /169. BD*( 1) S 1 - S 6 38.13 0.02 0.035 171. BD*( 1) N 3 - S 8 /175. BD*( 1) S 6 - N 7 12.38 0.03 0.041 172. BD*( 1) S 4 - N 5 / 89. RY*( 1) S 4 1.15 0.56 0.062 172. BD*( 1) S 4 - N 5 / 90. RY*( 2) S 4 5.87 0.61 0.153 172. BD*( 1) S 4 - N 5 / 92. RY*( 4) S 4 3.79 0.62 0.126 172. BD*( 1) S 4 - N 5 / 93. RY*( 5) S 4 2.91 0.29 0.076 172. BD*( 1) S 4 - N 5 / 99. RY*( 11) S 4 0.66 0.48 0.047 172. BD*( 1) S 4 - N 5 /106. RY*( 1) N 5 0.66 1.23 0.074 172. BD*( 1) S 4 - N 5 /107. RY*( 2) N 5 1.39 0.72 0.083 172. BD*( 1) S 4 - N 5 /166. BD*( 1) S 1 - N 2 7.49 0.06 0.042 172. BD*( 1) S 4 - N 5 /169. BD*( 1) S 1 - S 6 11.59 0.02 0.020 172. BD*( 1) S 4 - N 5 /174. BD*( 1) N 5 - S 6 4.68 0.03 0.026 172. BD*( 1) S 4 - N 5 /175. BD*( 1) S 6 - N 7 9.84 0.03 0.037 173. BD*( 2) S 4 - N 5 / 63. RY*( 1) N 2 0.51 1.48 0.037 173. BD*( 2) S 4 - N 5 / 89. RY*( 1) S 4 3.79 0.81 0.073 173. BD*( 2) S 4 - N 5 / 90. RY*( 2) S 4 4.54 0.86 0.083 173. BD*( 2) S 4 - N 5 / 93. RY*( 5) S 4 4.84 0.53 0.068 173. BD*( 2) S 4 - N 5 /100. RY*( 12) S 4 0.90 0.95 0.040 173. BD*( 2) S 4 - N 5 /106. RY*( 1) N 5 0.87 1.48 0.048 173. BD*( 2) S 4 - N 5 /107. RY*( 2) N 5 0.68 0.96 0.035 173. BD*( 2) S 4 - N 5 /120. RY*( 2) S 6 1.72 0.87 0.052 173. BD*( 2) S 4 - N 5 /167. BD*( 2) S 1 - N 2 9.18 0.25 0.051 173. BD*( 2) S 4 - N 5 /169. BD*( 1) S 1 - S 6 3.25 0.26 0.031 173. BD*( 2) S 4 - N 5 /170. BD*( 1) N 2 - S 4 14.32 0.25 0.073 173. BD*( 2) S 4 - N 5 /171. BD*( 1) N 3 - S 8 0.55 0.25 0.014 173. BD*( 2) S 4 - N 5 /172. BD*( 1) S 4 - N 5 39.49 0.24 0.118 173. BD*( 2) S 4 - N 5 /174. BD*( 1) N 5 - S 6 8.67 0.28 0.061 173. BD*( 2) S 4 - N 5 /175. BD*( 1) S 6 - N 7 0.84 0.28 0.019 173. BD*( 2) S 4 - N 5 /176. BD*( 1) N 7 - S 8 0.56 0.24 0.014 174. BD*( 1) N 5 - S 6 /106. RY*( 1) N 5 0.64 1.20 0.089 174. BD*( 1) N 5 - S 6 /107. RY*( 2) N 5 0.98 0.69 0.084 174. BD*( 1) N 5 - S 6 /119. RY*( 1) S 6 2.99 0.52 0.116 174. BD*( 1) N 5 - S 6 /120. RY*( 2) S 6 3.15 0.59 0.135 174. BD*( 1) N 5 - S 6 /122. RY*( 4) S 6 2.67 0.59 0.126 174. BD*( 1) N 5 - S 6 /123. RY*( 5) S 6 2.37 0.26 0.080 174. BD*( 1) N 5 - S 6 /166. BD*( 1) S 1 - N 2 1.83 0.02 0.015 175. BD*( 1) S 6 - N 7 /119. RY*( 1) S 6 2.99 0.52 0.116 175. BD*( 1) S 6 - N 7 /120. RY*( 2) S 6 3.15 0.59 0.135 175. BD*( 1) S 6 - N 7 /122. RY*( 4) S 6 2.67 0.59 0.126 175. BD*( 1) S 6 - N 7 /123. RY*( 5) S 6 2.37 0.26 0.080 175. BD*( 1) S 6 - N 7 /136. RY*( 1) N 7 0.64 1.20 0.089 175. BD*( 1) S 6 - N 7 /137. RY*( 2) N 7 0.98 0.69 0.084 175. BD*( 1) S 6 - N 7 /168. BD*( 1) S 1 - N 3 0.71 0.06 0.014 176. BD*( 1) N 7 - S 8 /136. RY*( 1) N 7 0.66 1.23 0.074 176. BD*( 1) N 7 - S 8 /137. RY*( 2) N 7 1.39 0.72 0.083 176. BD*( 1) N 7 - S 8 /149. RY ( 1) S 8 1.15 0.56 0.062 176. BD*( 1) N 7 - S 8 /150. RY*( 2) S 8 5.87 0.61 0.153 176. BD*( 1) N 7 - S 8 /152. RY*( 4) S 8 3.79 0.62 0.126 176. BD*( 1) N 7 - S 8 /153. RY*( 5) S 8 2.91 0.29 0.076 176. BD*( 1) N 7 - S 8 /159. RY*( 11) S 8 0.66 0.48 0.047 176. BD*( 1) N 7 - S 8 /168. BD*( 1) S 1 - N 3 5.03 0.09 0.043 176. BD*( 1) N 7 - S 8 /169. BD*( 1) S 1 - S 6 14.26 0.02 0.023 176. BD*( 1) N 7 - S 8 /174. BD*( 1) N 5 - S 6 9.84 0.03 0.037 176. BD*( 1) N 7 - S 8 /175. BD*( 1) S 6 - N 7 4.68 0.03 0.026 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N4S4) 1. BD ( 1) S 1 - N 2 1.92132 -0.71073 167(g),169(g),172(v),91(v) 78(v),124(v),168(g),173(v) 121(v) 2. BD ( 2) S 1 - N 2 1.72820 -0.34555 169(g),173(v),166(g),168(g) 170(g),90(v),93(v),167(g) 172(v),81(v) 3. BD ( 1) S 1 - N 3 1.93183 -0.71783 167(g),169(g),176(v),151(v) 13(v),65(v),124(v) 4. BD ( 1) S 1 - S 6 1.55905 -0.24392 167(g),169(g),13(v),173(v) 168(g),166(g),175(g),174(g) 123(g),119(g),56(g),81(v) 54(g),154(r),57(g),172(v) 176(v),158(r),98(r) 5. BD ( 1) N 2 - S 4 1.96880 -0.74874 173(g),167(g),172(g),168(v) 47(v),48(v),169(v) 6. BD ( 1) N 3 - S 8 1.97237 -0.74072 13(g),167(v),176(g),48(v) 166(v),169(v) 7. BD ( 1) S 4 - N 5 1.97142 -0.73954 173(g),175(v),170(g),121(v) 119(v) 8. BD ( 2) S 4 - N 5 1.85627 -0.41252 173(g),167(v),174(g),175(v) 169(v),120(v),119(v),170(g) 123(v),63(v) 9. BD ( 1) N 5 - S 6 1.96638 -0.76099 173(g),13(v),175(g),170(v) 91(v),174(g),138(v) 10. BD ( 1) S 6 - N 7 1.96638 -0.76099 13(g),173(v),171(v),174(g) 151(v),175(g),108(v) 11. BD ( 1) N 7 - S 8 1.97142 -0.73954 13(g),171(g),174(v),121(v) 119(v) 12. BD ( 2) N 7 - S 8 1.85627 -0.41252 13(g),175(g),169(v),174(v) 120(v),119(v),123(v),171(g) 13. BD*( 2) N 7 - S 8 0.87837 -0.14070 173(r),176(g),171(g),175(g) 153(g),150(g),149(g),120(v) 169(v),160(g),136(g),174(v) 137(g) 14. CR ( 1) S 1 2.00000 -87.80793 15. CR ( 2) S 1 1.99934 -8.97657 167(g),64(v),77(v),170(v) 169(g),171(v) 16. CR ( 3) S 1 1.99977 -6.01182 17. CR ( 4) S 1 1.99988 -6.00979 169(g),167(g) 18. CR ( 5) S 1 1.99988 -6.00886 19. CR ( 1) N 2 1.99970 -14.25572 173(v),167(g) 20. CR ( 1) N 3 1.99970 -14.25570 167(v),13(v) 21. CR ( 1) S 4 2.00000 -87.80786 22. CR ( 2) S 4 1.99934 -8.97667 107(v),64(v),174(v),167(v) 166(v),173(g) 23. CR ( 3) S 4 1.99988 -6.00970 173(g) 24. CR ( 4) S 4 1.99977 -6.01181 25. CR ( 5) S 4 1.99988 -6.00885 26. CR ( 1) N 5 1.99970 -14.25572 173(g) 27. CR ( 1) S 6 2.00000 -87.80793 28. CR ( 2) S 6 1.99934 -8.97682 13(v),173(v),107(v),137(v) 172(v),176(v),174(g),175(g) 29. CR ( 3) S 6 1.99977 -6.01182 30. CR ( 4) S 6 1.99989 -6.00987 169(g) 31. CR ( 5) S 6 1.99988 -6.00889 32. CR ( 1) N 7 1.99970 -14.25572 13(g) 33. CR ( 1) S 8 2.00000 -87.80786 34. CR ( 2) S 8 1.99934 -8.97667 137(v),77(v),175(v),168(v) 13(g) 35. CR ( 3) S 8 1.99988 -6.00970 13(g) 36. CR ( 4) S 8 1.99977 -6.01181 37. CR ( 5) S 8 1.99988 -6.00885 38. LP ( 1) S 1 1.96686 -0.69050 170(v),171(v),167(g),169(g) 77(v),64(v) 39. LP ( 1) N 2 1.84150 -0.54919 173(v),167(g),172(v),168(v) 89(v),169(v),47(v),92(v) 49(v),91(v),166(g) 40. LP ( 1) N 3 1.84172 -0.54961 13(v),176(v),167(v),169(v) 166(v),149(v),48(v),168(g) 152(v),49(v),151(v) 41. LP ( 2) N 3 1.50266 -0.28834 13(v),167(v),168(g),171(g) 150(v),47(v),169(v),153(v) 166(v),50(v),77(g),48(v) 176(v),151(v) 42. LP ( 1) S 4 1.96697 -0.69093 174(v),166(v),167(v),13(r) 173(g),64(v),107(v) 43. LP ( 1) N 5 1.84150 -0.54919 173(g),170(v),175(v),169(v) 174(g),122(v),121(v),92(v) 90(v),120(v),89(v) 44. LP ( 1) S 6 1.96696 -0.69124 172(v),176(v),13(v),173(v) 107(v),137(v) 45. LP ( 1) N 7 1.84150 -0.54919 13(g),171(v),174(v),169(v) 175(g),122(v),121(v),152(v) 150(v),120(v),149(v) 46. LP ( 1) S 8 1.96697 -0.69093 175(v),168(v),173(r),13(g) 77(v),137(v) 47. RY*( 1) S 1 0.01659 0.71020 48. RY*( 2) S 1 0.00902 0.67085 49. RY*( 3) S 1 0.00766 0.72721 50. RY*( 4) S 1 0.00238 0.39730 51. RY*( 5) S 1 0.00089 1.23960 52. RY*( 6) S 1 0.00045 2.31498 53. RY*( 7) S 1 0.00038 0.96893 54. RY*( 8) S 1 0.00010 0.87043 55. RY*( 9) S 1 0.00007 2.04482 56. RY*( 10) S 1 0.00005 0.58663 57. RY*( 11) S 1 0.00003 0.80748 58. RY*( 12) S 1 0.00000 16.46582 59. RY*( 13) S 1 0.00000 182.49844 60. RY*( 14) S 1 0.00000 16.88074 61. RY*( 15) S 1 0.00000 16.45458 62. RY*( 16) S 1 0.00000 13.76869 63. RY*( 1) N 2 0.00279 1.33525 64. RY*( 2) N 2 0.00225 0.82412 65. RY*( 3) N 2 0.00155 0.75007 66. RY*( 4) N 2 0.00122 0.85158 67. RY*( 5) N 2 0.00022 2.24366 68. RY*( 6) N 2 0.00013 2.24205 69. RY*( 7) N 2 0.00011 2.44345 70. RY*( 8) N 2 0.00005 3.32764 71. RY*( 9) N 2 0.00001 2.44638 72. RY*( 10) N 2 0.00000 3.47499 73. RY*( 11) N 2 0.00001 3.13718 74. RY*( 12) N 2 0.00001 2.63814 75. RY*( 13) N 2 0.00000 35.10233 76. RY*( 1) N 3 0.00264 1.32957 77. RY*( 2) N 3 0.00224 0.82279 78. RY*( 3) N 3 0.00151 0.74744 79. RY*( 4) N 3 0.00122 0.85131 80. RY*( 5) N 3 0.00021 2.26766 81. RY*( 6) N 3 0.00013 2.22463 82. RY*( 7) N 3 0.00011 2.45427 83. RY*( 8) N 3 0.00005 3.31669 84. RY*( 9) N 3 0.00001 2.45006 85. RY*( 10) N 3 0.00001 3.25798 86. RY*( 11) N 3 0.00000 3.35863 87. RY*( 12) N 3 0.00001 2.63319 88. RY*( 13) N 3 0.00000 35.10260 89. RY*( 1) S 4 0.04100 0.66506 90. RY*( 2) S 4 0.01605 0.71653 91. RY*( 3) S 4 0.00771 0.65833 92. RY*( 4) S 4 0.00766 0.72729 93. RY*( 5) S 4 0.00208 0.39030 94. RY*( 6) S 4 0.00087 1.26632 95. RY*( 7) S 4 0.00045 2.31477 96. RY*( 8) S 4 0.00036 0.93670 97. RY*( 9) S 4 0.00009 0.91946 98. RY*( 10) S 4 0.00007 2.01677 99. RY*( 11) S 4 0.00005 0.58666 100. RY*( 12) S 4 0.00003 0.81048 101. RY*( 13) S 4 0.00000 182.49806 102. RY*( 14) S 4 0.00000 16.45485 103. RY*( 15) S 4 0.00000 16.87826 104. RY*( 16) S 4 0.00000 13.77225 105. RY*( 17) S 4 0.00000 16.46539 106. RY*( 1) N 5 0.00279 1.33522 107. RY*( 2) N 5 0.00225 0.82413 108. RY*( 3) N 5 0.00155 0.75010 109. RY*( 4) N 5 0.00122 0.85158 110. RY*( 5) N 5 0.00022 2.24366 111. RY*( 6) N 5 0.00013 2.24206 112. RY*( 7) N 5 0.00011 2.44344 113. RY*( 8) N 5 0.00005 3.32764 114. RY*( 9) N 5 0.00001 2.43514 115. RY*( 10) N 5 0.00001 3.25988 116. RY*( 11) N 5 0.00000 3.37431 117. RY*( 12) N 5 0.00001 2.62734 118. RY*( 13) N 5 0.00000 35.10236 119. RY*( 1) S 6 0.03326 0.65223 120. RY*( 2) S 6 0.01184 0.72741 121. RY*( 3) S 6 0.00860 0.66195 122. RY*( 4) S 6 0.00766 0.72721 123. RY*( 5) S 6 0.00237 0.39678 124. RY*( 6) S 6 0.00089 1.24389 125. RY*( 7) S 6 0.00045 2.31456 126. RY*( 8) S 6 0.00037 0.95803 127. RY*( 9) S 6 0.00010 0.89398 128. RY*( 10) S 6 0.00007 2.02802 129. RY*( 11) S 6 0.00005 0.58667 130. RY*( 12) S 6 0.00003 0.81109 131. RY*( 13) S 6 0.00000 182.49878 132. RY*( 14) S 6 0.00000 16.87949 133. RY*( 15) S 6 0.00000 16.45460 134. RY*( 16) S 6 0.00000 13.76957 135. RY*( 17) S 6 0.00000 16.46511 136. RY*( 1) N 7 0.00279 1.33522 137. RY*( 2) N 7 0.00225 0.82413 138. RY*( 3) N 7 0.00155 0.75010 139. RY*( 4) N 7 0.00122 0.85158 140. RY*( 5) N 7 0.00022 2.24366 141. RY*( 6) N 7 0.00013 2.24206 142. RY*( 7) N 7 0.00011 2.44344 143. RY*( 8) N 7 0.00005 3.32764 144. RY*( 9) N 7 0.00001 2.43514 145. RY*( 10) N 7 0.00001 3.25988 146. RY*( 11) N 7 0.00000 3.37431 147. RY*( 12) N 7 0.00001 2.62734 148. RY*( 13) N 7 0.00000 35.10236 149. RY ( 1) S 8 0.04100 0.66506 150. RY*( 2) S 8 0.01605 0.71653 151. RY*( 3) S 8 0.00771 0.65833 152. RY*( 4) S 8 0.00766 0.72729 153. RY*( 5) S 8 0.00208 0.39030 154. RY*( 6) S 8 0.00087 1.26632 155. RY*( 7) S 8 0.00045 2.31477 156. RY*( 8) S 8 0.00036 0.93670 157. RY*( 9) S 8 0.00009 0.91946 158. RY*( 10) S 8 0.00007 2.01677 159. RY*( 11) S 8 0.00005 0.58666 160. RY*( 12) S 8 0.00003 0.81048 161. RY*( 13) S 8 0.00000 182.49806 162. RY*( 14) S 8 0.00000 16.45485 163. RY*( 15) S 8 0.00000 16.87826 164. RY*( 16) S 8 0.00000 13.77225 165. RY*( 17) S 8 0.00000 16.46539 166. BD*( 1) S 1 - N 2 0.15845 0.16153 169(g),47(g),49(g),172(v) 50(g),171(v),170(g),168(g) 64(g),174(v),63(g),48(g) 167. BD*( 2) S 1 - N 2 0.51388 0.10686 169(g),170(g),168(g),171(v) 172(v),173(v),50(g),47(g) 56(g),54(g),57(g),166(g) 90(v),81(v),55(g),124(v) 48(g),121(v),176(r),67(g) 83(v) 168. BD*( 1) S 1 - N 3 0.16414 0.19467 169(g),167(g),50(g),49(g) 176(v),170(v),166(g),77(g) 56(g),47(g),171(g),76(g) 169. BD*( 1) S 1 - S 6 0.53063 0.12080 167(g),168(g),166(g),170(v) 171(v),176(v),172(v),174(g) 119(g),175(g),121(g),124(g) 126(g),56(g),50(g),51(g) 54(g),123(g),81(v),173(v) 13(v),53(g),65(v),136(v) 132(g),130(g),106(v),62(g) 83(v) 170. BD*( 1) N 2 - S 4 0.20426 0.11308 172(g),169(v),167(g),174(v) 171(r),89(g),93(g),92(g) 173(g),166(g),90(g),168(v) 64(g),176(r),63(g),99(g) 171. BD*( 1) N 3 - S 8 0.22334 0.10559 176(g),169(v),175(v),172(r) 170(r),149(g),152(g),153(g) 166(v),13(g),167(v),150(g) 77(g),168(g),76(g),159(g) 172. BD*( 1) S 4 - N 5 0.22906 0.10354 176(r),170(g),173(g),171(r) 175(v),90(g),166(v),92(g) 169(v),93(g),174(g),167(v) 107(g),89(g),99(g),106(g) 173. BD*( 2) S 4 - N 5 0.87837 -0.14070 13(r),172(g),170(g),174(g) 167(v),93(g),90(g),89(g) 169(v),120(v),100(g),106(g) 175(v),107(g),63(v) 174. BD*( 1) N 5 - S 6 0.15026 0.13684 175(g),170(v),176(v),120(g) 122(g),119(g),123(g),172(g) 169(g),173(g),107(g),166(v) 106(g) 175. BD*( 1) S 6 - N 7 0.15026 0.13684 174(g),171(v),172(v),120(g) 122(g),119(g),123(g),176(g) 169(g),13(g),137(g),136(g) 176. BD*( 1) N 7 - S 8 0.22906 0.10354 172(r),171(g),13(g),174(v) 150(g),169(v),152(g),168(v) 153(g),175(g),137(g),170(r) 149(g),159(g),136(g) ------------------------------- Total Lewis 87.40063 ( 95.0007%) Valence non-Lewis 4.31007 ( 4.6849%) Rydberg non-Lewis 0.28930 ( 0.3145%) ------------------------------- Total unit 1 92.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\6-311G(d)\N4S4\SCAN-USER-1\10-Mar-2011\ 0\\# b3lyp/6-311g(d) pop=(nbo,full) geom=connectivity gfprint\\MO calc ulation for N4S4\\0,1\S,0,0.,1.433306,0.966186\N,0,-1.321588,1.321495, -0.000002\N,0,1.321588,1.321495,-0.000002\S,0,-1.43356,0.,-0.966184\N, 0,-1.321588,-1.321495,-0.000002\S,0,0.,-1.433306,0.966186\N,0,1.321588 ,-1.321495,-0.000002\S,0,1.43356,0.,-0.966184\\Version=EM64L-G09RevB.0 1\State=1-A1\HF=-1811.7148615\RMSD=5.515e-09\Dipole=0.,0.,0.0000669\Qu adrupole=-2.8831399,-2.8846739,5.7678138,0.,0.,0.\PG=C02V [SGV(S2),SGV '(S2),X(N4)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 1 minutes 22.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 15:33:15 2011.