From f1975c7ae7a06e5204f27b73966e651339ec0076 Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Tue, 15 Apr 2025 20:51:28 -0400 Subject: [PATCH 1/2] Gaussian: output that combines NBO with geometry optimization See https://github.com/cclib/cclib/issues/1576 --- Gaussian/Gaussian16/dol-1-pen-5-pen-trip.out | 54263 +++++++++++++++++ regressionfiles.yaml | 1 + 2 files changed, 54264 insertions(+) create mode 100644 Gaussian/Gaussian16/dol-1-pen-5-pen-trip.out diff --git a/Gaussian/Gaussian16/dol-1-pen-5-pen-trip.out b/Gaussian/Gaussian16/dol-1-pen-5-pen-trip.out new file mode 100644 index 0000000..a8c65b7 --- /dev/null +++ b/Gaussian/Gaussian16/dol-1-pen-5-pen-trip.out @@ -0,0 +1,54263 @@ +rowenj your job 104965 is running on node P2303 +/var/spool/slurmd/job104965/slurm_script: line 27: cd: too many arguments + Entering Gaussian System, Link 0=g16 + Initial command: + /gaussian/g16C01/g16/l1.exe "/scr/104965/Gau-15514.inp" -scrdir="/scr/104965/" + Entering Link 1 = /gaussian/g16C01/g16/l1.exe PID= 15516. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 11-Apr-2025 + ****************************************** + %chk=dol-1-pen-5-pen-trip.chk + %mem=10GB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + # freq=noraman pop=nbo opt=(tight,maxcycle=200) b3lyp def2tzvp empiric + aldispersion=gd3 int=ultrafine scf=(maxcycle=200,tight) + ---------------------------------------------------------------------- + 1/6=200,7=10,18=20,19=15,26=4,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=31/1,2,3; + 4//1; + 5/5=2,7=200,32=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; + 7//1,2,3,16; + 1/6=200,7=10,18=20,19=15,26=4/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=31/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,7=200,32=2,38=5/2; + 7//1,2,3,16; + 1/6=200,7=10,18=20,19=15,26=4/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; + 99/9=1/99; + -------------------------------------------- + Title: dol-1-pen-5-pen structure from SMILES + -------------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C 2.36059 0.16477 -1.19846 + C 3.40942 -0.12516 -0.20016 + C 3.23796 -1.1715 0.71242 + C 4.23468 -1.44952 1.64945 + C 5.40312 -0.68871 1.67324 + C 5.57959 0.3491 0.75845 + C 4.58609 0.631 -0.18112 + C 0.9174 0.09476 -0.89415 + C 0.43918 0.53675 0.34125 + C -0.92963 0.47755 0.62319 + C -1.84516 -0.01611 -0.32082 + C -3.28538 -0.07585 -0.02121 + C -4.22859 0.51446 -0.87907 + C -5.59592 0.4587 -0.59518 + C -6.04379 -0.19018 0.5525 + C -5.12615 -0.78236 1.41627 + C -3.75905 -0.72473 1.13149 + C -1.34527 -0.44724 -1.56086 + C 0.02248 -0.39127 -1.84961 + H 2.34169 -1.78625 0.69627 + H 4.10215 -2.26386 2.35735 + H 6.17943 -0.90774 2.4023 + H 6.49265 0.93909 0.77569 + H 4.74044 1.44728 -0.88237 + H 1.11397 0.945 1.08936 + H -1.28262 0.83923 1.58735 + H -3.90011 1.03679 -1.77551 + H -6.30894 0.92492 -1.27013 + H -7.10698 -0.23416 0.77351 + H -5.47242 -1.29223 2.31147 + H -3.06063 -1.204 1.81451 + H -2.0239 -0.84428 -2.31389 + H 0.36969 -0.74274 -2.81807 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4767 estimate D2E/DX2 ! + ! R2 R(1,8) 1.4766 estimate D2E/DX2 ! + ! R3 R(2,3) 1.3989 estimate D2E/DX2 ! + ! R4 R(2,7) 1.3988 estimate D2E/DX2 ! + ! R5 R(3,4) 1.396 estimate D2E/DX2 ! + ! R6 R(3,20) 1.087 estimate D2E/DX2 ! + ! R7 R(4,5) 1.3945 estimate D2E/DX2 ! + ! R8 R(4,21) 1.0871 estimate D2E/DX2 ! + ! R9 R(5,6) 1.3946 estimate D2E/DX2 ! + ! R10 R(5,22) 1.0873 estimate D2E/DX2 ! + ! R11 R(6,7) 1.3962 estimate D2E/DX2 ! + ! R12 R(6,23) 1.0872 estimate D2E/DX2 ! + ! R13 R(7,24) 1.0871 estimate D2E/DX2 ! + ! R14 R(8,9) 1.3965 estimate D2E/DX2 ! + ! R15 R(8,19) 1.3964 estimate D2E/DX2 ! + ! R16 R(9,10) 1.3988 estimate D2E/DX2 ! + ! R17 R(9,25) 1.0871 estimate D2E/DX2 ! + ! R18 R(10,11) 1.4047 estimate D2E/DX2 ! + ! R19 R(10,26) 1.0886 estimate D2E/DX2 ! + ! R20 R(11,12) 1.4723 estimate D2E/DX2 ! + ! R21 R(11,18) 1.4048 estimate D2E/DX2 ! + ! R22 R(12,13) 1.405 estimate D2E/DX2 ! + ! R23 R(12,17) 1.405 estimate D2E/DX2 ! + ! R24 R(13,14) 1.3976 estimate D2E/DX2 ! + ! R25 R(13,27) 1.0883 estimate D2E/DX2 ! + ! R26 R(14,15) 1.3924 estimate D2E/DX2 ! + ! R27 R(14,28) 1.0869 estimate D2E/DX2 ! + ! R28 R(15,16) 1.3924 estimate D2E/DX2 ! + ! R29 R(15,29) 1.0868 estimate D2E/DX2 ! + ! R30 R(16,17) 1.3976 estimate D2E/DX2 ! + ! R31 R(16,30) 1.0869 estimate D2E/DX2 ! + ! R32 R(17,31) 1.0881 estimate D2E/DX2 ! + ! R33 R(18,19) 1.399 estimate D2E/DX2 ! + ! R34 R(18,32) 1.0887 estimate D2E/DX2 ! + ! R35 R(19,33) 1.0872 estimate D2E/DX2 ! + ! A1 A(2,1,8) 123.0622 estimate D2E/DX2 ! + ! A2 A(1,2,3) 120.0523 estimate D2E/DX2 ! + ! A3 A(1,2,7) 120.0344 estimate D2E/DX2 ! + ! A4 A(3,2,7) 119.9037 estimate D2E/DX2 ! + ! A5 A(2,3,4) 119.9547 estimate D2E/DX2 ! + ! A6 A(2,3,20) 120.9564 estimate D2E/DX2 ! + ! A7 A(4,3,20) 119.0832 estimate D2E/DX2 ! + ! A8 A(3,4,5) 120.0691 estimate D2E/DX2 ! + ! A9 A(3,4,21) 119.9485 estimate D2E/DX2 ! + ! A10 A(5,4,21) 119.9814 estimate D2E/DX2 ! + ! A11 A(4,5,6) 120.0539 estimate D2E/DX2 ! + ! A12 A(4,5,22) 119.9858 estimate D2E/DX2 ! + ! A13 A(6,5,22) 119.9597 estimate D2E/DX2 ! + ! A14 A(5,6,7) 120.1078 estimate D2E/DX2 ! + ! A15 A(5,6,23) 119.9786 estimate D2E/DX2 ! + ! A16 A(7,6,23) 119.9135 estimate D2E/DX2 ! + ! A17 A(2,7,6) 119.9068 estimate D2E/DX2 ! + ! A18 A(2,7,24) 121.0999 estimate D2E/DX2 ! + ! A19 A(6,7,24) 118.9904 estimate D2E/DX2 ! + ! A20 A(1,8,9) 120.1325 estimate D2E/DX2 ! + ! A21 A(1,8,19) 120.1233 estimate D2E/DX2 ! + ! A22 A(9,8,19) 119.7342 estimate D2E/DX2 ! + ! A23 A(8,9,10) 120.0003 estimate D2E/DX2 ! + ! A24 A(8,9,25) 121.0036 estimate D2E/DX2 ! + ! A25 A(10,9,25) 118.9884 estimate D2E/DX2 ! + ! A26 A(9,10,11) 121.1468 estimate D2E/DX2 ! + ! A27 A(9,10,26) 118.8011 estimate D2E/DX2 ! + ! A28 A(11,10,26) 120.0432 estimate D2E/DX2 ! + ! A29 A(10,11,12) 121.0039 estimate D2E/DX2 ! + ! A30 A(10,11,18) 117.9794 estimate D2E/DX2 ! + ! A31 A(12,11,18) 121.0164 estimate D2E/DX2 ! + ! A32 A(11,12,13) 121.0246 estimate D2E/DX2 ! + ! A33 A(11,12,17) 121.0298 estimate D2E/DX2 ! + ! A34 A(13,12,17) 117.9456 estimate D2E/DX2 ! + ! A35 A(12,13,14) 121.064 estimate D2E/DX2 ! + ! A36 A(12,13,27) 120.1308 estimate D2E/DX2 ! + ! A37 A(14,13,27) 118.8009 estimate D2E/DX2 ! + ! A38 A(13,14,15) 120.0467 estimate D2E/DX2 ! + ! A39 A(13,14,28) 119.9044 estimate D2E/DX2 ! + ! A40 A(15,14,28) 120.0487 estimate D2E/DX2 ! + ! A41 A(14,15,16) 119.8357 estimate D2E/DX2 ! + ! A42 A(14,15,29) 120.0753 estimate D2E/DX2 ! + ! A43 A(16,15,29) 120.089 estimate D2E/DX2 ! + ! A44 A(15,16,17) 120.0458 estimate D2E/DX2 ! + ! A45 A(15,16,30) 120.0325 estimate D2E/DX2 ! + ! A46 A(17,16,30) 119.9215 estimate D2E/DX2 ! + ! A47 A(12,17,16) 121.0623 estimate D2E/DX2 ! + ! A48 A(12,17,31) 120.1328 estimate D2E/DX2 ! + ! A49 A(16,17,31) 118.8008 estimate D2E/DX2 ! + ! A50 A(11,18,19) 121.1851 estimate D2E/DX2 ! + ! A51 A(11,18,32) 120.0441 estimate D2E/DX2 ! + ! A52 A(19,18,32) 118.7672 estimate D2E/DX2 ! + ! A53 A(8,19,18) 119.9503 estimate D2E/DX2 ! + ! A54 A(8,19,33) 121.1537 estimate D2E/DX2 ! + ! A55 A(18,19,33) 118.8912 estimate D2E/DX2 ! + ! D1 D(8,1,2,3) 39.1063 estimate D2E/DX2 ! + ! D2 D(8,1,2,7) -142.0247 estimate D2E/DX2 ! + ! D3 D(2,1,8,9) 38.5904 estimate D2E/DX2 ! + ! D4 D(2,1,8,19) -142.5644 estimate D2E/DX2 ! + ! D5 D(1,2,3,4) 179.5708 estimate D2E/DX2 ! + ! D6 D(1,2,3,20) 0.4499 estimate D2E/DX2 ! + ! D7 D(7,2,3,4) 0.7003 estimate D2E/DX2 ! + ! D8 D(7,2,3,20) -178.4206 estimate D2E/DX2 ! + ! D9 D(1,2,7,6) -179.5957 estimate D2E/DX2 ! + ! D10 D(1,2,7,24) 1.026 estimate D2E/DX2 ! + ! D11 D(3,2,7,6) -0.7251 estimate D2E/DX2 ! + ! D12 D(3,2,7,24) 179.8967 estimate D2E/DX2 ! + ! D13 D(2,3,4,5) -0.2507 estimate D2E/DX2 ! + ! D14 D(2,3,4,21) -179.8846 estimate D2E/DX2 ! + ! D15 D(20,3,4,5) 178.8867 estimate D2E/DX2 ! + ! D16 D(20,3,4,21) -0.7472 estimate D2E/DX2 ! + ! D17 D(3,4,5,6) -0.1749 estimate D2E/DX2 ! + ! D18 D(3,4,5,22) -179.8738 estimate D2E/DX2 ! + ! D19 D(21,4,5,6) 179.4589 estimate D2E/DX2 ! + ! D20 D(21,4,5,22) -0.24 estimate D2E/DX2 ! + ! D21 D(4,5,6,7) 0.1498 estimate D2E/DX2 ! + ! D22 D(4,5,6,23) -179.7713 estimate D2E/DX2 ! + ! D23 D(22,5,6,7) 179.8488 estimate D2E/DX2 ! + ! D24 D(22,5,6,23) -0.0723 estimate D2E/DX2 ! + ! D25 D(5,6,7,2) 0.3008 estimate D2E/DX2 ! + ! D26 D(5,6,7,24) 179.6922 estimate D2E/DX2 ! + ! D27 D(23,6,7,2) -179.778 estimate D2E/DX2 ! + ! D28 D(23,6,7,24) -0.3866 estimate D2E/DX2 ! + ! D29 D(1,8,9,10) 179.568 estimate D2E/DX2 ! + ! D30 D(1,8,9,25) 0.5896 estimate D2E/DX2 ! + ! D31 D(19,8,9,10) 0.7183 estimate D2E/DX2 ! + ! D32 D(19,8,9,25) -178.2601 estimate D2E/DX2 ! + ! D33 D(1,8,19,18) -179.5515 estimate D2E/DX2 ! + ! D34 D(1,8,19,33) 1.2542 estimate D2E/DX2 ! + ! D35 D(9,8,19,18) -0.7018 estimate D2E/DX2 ! + ! D36 D(9,8,19,33) -179.896 estimate D2E/DX2 ! + ! D37 D(8,9,10,11) -0.3004 estimate D2E/DX2 ! + ! D38 D(8,9,10,26) -179.2174 estimate D2E/DX2 ! + ! D39 D(25,9,10,11) 178.6985 estimate D2E/DX2 ! + ! D40 D(25,9,10,26) -0.2185 estimate D2E/DX2 ! + ! D41 D(9,10,11,12) -179.9433 estimate D2E/DX2 ! + ! D42 D(9,10,11,18) -0.1325 estimate D2E/DX2 ! + ! D43 D(26,10,11,12) -1.0397 estimate D2E/DX2 ! + ! D44 D(26,10,11,18) 178.7711 estimate D2E/DX2 ! + ! D45 D(10,11,12,13) 126.2917 estimate D2E/DX2 ! + ! D46 D(10,11,12,17) -53.6976 estimate D2E/DX2 ! + ! D47 D(18,11,12,13) -53.5133 estimate D2E/DX2 ! + ! D48 D(18,11,12,17) 126.4973 estimate D2E/DX2 ! + ! D49 D(10,11,18,19) 0.149 estimate D2E/DX2 ! + ! D50 D(10,11,18,32) 179.4477 estimate D2E/DX2 ! + ! D51 D(12,11,18,19) 179.9598 estimate D2E/DX2 ! + ! D52 D(12,11,18,32) -0.7416 estimate D2E/DX2 ! + ! D53 D(11,12,13,14) -179.9743 estimate D2E/DX2 ! + ! D54 D(11,12,13,27) -0.7408 estimate D2E/DX2 ! + ! D55 D(17,12,13,14) 0.0153 estimate D2E/DX2 ! + ! D56 D(17,12,13,27) 179.2489 estimate D2E/DX2 ! + ! D57 D(11,12,17,16) -179.9716 estimate D2E/DX2 ! + ! D58 D(11,12,17,31) -0.7209 estimate D2E/DX2 ! + ! D59 D(13,12,17,16) 0.0388 estimate D2E/DX2 ! + ! D60 D(13,12,17,31) 179.2894 estimate D2E/DX2 ! + ! D61 D(12,13,14,15) -0.0503 estimate D2E/DX2 ! + ! D62 D(12,13,14,28) 179.7814 estimate D2E/DX2 ! + ! D63 D(27,13,14,15) -179.2938 estimate D2E/DX2 ! + ! D64 D(27,13,14,28) 0.5379 estimate D2E/DX2 ! + ! D65 D(13,14,15,16) 0.031 estimate D2E/DX2 ! + ! D66 D(13,14,15,29) -179.9754 estimate D2E/DX2 ! + ! D67 D(28,14,15,16) -179.8005 estimate D2E/DX2 ! + ! D68 D(28,14,15,29) 0.1931 estimate D2E/DX2 ! + ! D69 D(14,15,16,17) 0.0225 estimate D2E/DX2 ! + ! D70 D(14,15,16,30) -179.8181 estimate D2E/DX2 ! + ! D71 D(29,15,16,17) -179.9711 estimate D2E/DX2 ! + ! D72 D(29,15,16,30) 0.1883 estimate D2E/DX2 ! + ! D73 D(15,16,17,12) -0.0582 estimate D2E/DX2 ! + ! D74 D(15,16,17,31) -179.3186 estimate D2E/DX2 ! + ! D75 D(30,16,17,12) 179.7827 estimate D2E/DX2 ! + ! D76 D(30,16,17,31) 0.5222 estimate D2E/DX2 ! + ! D77 D(11,18,19,8) 0.2674 estimate D2E/DX2 ! + ! D78 D(11,18,19,33) 179.4798 estimate D2E/DX2 ! + ! D79 D(32,18,19,8) -179.04 estimate D2E/DX2 ! + ! D80 D(32,18,19,33) 0.1725 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 198 maximum allowed number of steps= 198. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.360585 0.164770 -1.198461 + 2 6 0 3.409422 -0.125160 -0.200160 + 3 6 0 3.237958 -1.171504 0.712421 + 4 6 0 4.234681 -1.449521 1.649448 + 5 6 0 5.403120 -0.688707 1.673243 + 6 6 0 5.579589 0.349095 0.758453 + 7 6 0 4.586091 0.631001 -0.181117 + 8 6 0 0.917401 0.094758 -0.894150 + 9 6 0 0.439180 0.536748 0.341250 + 10 6 0 -0.929625 0.477549 0.623185 + 11 6 0 -1.845162 -0.016109 -0.320821 + 12 6 0 -3.285379 -0.075853 -0.021210 + 13 6 0 -4.228590 0.514457 -0.879070 + 14 6 0 -5.595920 0.458696 -0.595180 + 15 6 0 -6.043794 -0.190176 0.552502 + 16 6 0 -5.126151 -0.782358 1.416268 + 17 6 0 -3.759051 -0.724726 1.131487 + 18 6 0 -1.345267 -0.447241 -1.560862 + 19 6 0 0.022476 -0.391270 -1.849611 + 20 1 0 2.341686 -1.786249 0.696265 + 21 1 0 4.102147 -2.263858 2.357345 + 22 1 0 6.179431 -0.907738 2.402300 + 23 1 0 6.492648 0.939089 0.775690 + 24 1 0 4.740438 1.447284 -0.882367 + 25 1 0 1.113975 0.945003 1.089357 + 26 1 0 -1.282618 0.839233 1.587348 + 27 1 0 -3.900110 1.036792 -1.775511 + 28 1 0 -6.308940 0.924923 -1.270133 + 29 1 0 -7.106981 -0.234162 0.773508 + 30 1 0 -5.472424 -1.292226 2.311468 + 31 1 0 -3.060634 -1.204000 1.814514 + 32 1 0 -2.023901 -0.844280 -2.313886 + 33 1 0 0.369692 -0.742742 -2.818073 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.476727 0.000000 + 3 C 2.491361 1.398942 0.000000 + 4 C 3.772102 2.419924 1.395983 0.000000 + 5 C 4.269909 2.793216 2.417478 1.394508 0.000000 + 6 C 3.771667 2.419397 2.792414 2.416127 1.394638 + 7 C 2.491031 1.398818 2.421755 2.793390 2.418226 + 8 C 1.476579 2.596181 3.093457 4.456348 5.227523 + 9 C 2.490156 3.090887 3.299856 4.479115 5.283621 + 10 C 3.773819 4.457408 4.482866 5.606859 6.524296 + 11 C 4.300148 5.257100 5.314192 6.549895 7.547600 + 12 C 5.772411 6.697374 6.655268 7.824919 8.873375 + 13 C 6.606173 7.694755 7.818225 9.048622 10.036520 + 14 C 7.984755 9.032891 9.077707 10.262571 11.288984 + 15 C 8.592173 9.483355 9.334854 10.413275 11.512447 + 16 C 7.986556 8.712104 8.402687 9.387473 10.532823 + 17 C 6.608313 7.315721 7.023771 8.043218 9.178245 + 18 C 3.773491 4.956038 5.167042 6.515096 7.487220 + 19 C 2.489966 3.776626 4.184746 5.577274 6.438191 + 20 H 2.719709 2.168607 1.086957 2.146013 3.395801 + 21 H 4.644893 3.405103 2.155420 1.087119 2.154444 + 22 H 5.357176 3.880487 3.402577 2.154615 1.087271 + 23 H 4.644436 3.404584 3.879641 3.401077 2.154621 + 24 H 2.721848 2.170159 3.414505 3.880381 3.395990 + 25 H 2.719726 2.842038 3.022083 3.973192 4.626737 + 26 H 4.635576 5.112776 5.024357 5.973511 6.858649 + 27 H 6.347418 7.567108 7.875176 9.169892 10.070816 + 28 H 8.703082 9.833315 9.973404 11.195083 12.183580 + 29 H 9.678978 10.561943 10.387498 11.440178 12.550648 + 30 H 8.706232 9.303629 8.856765 9.730925 10.910959 + 31 H 6.351470 6.861810 6.394367 7.301311 8.480602 + 32 H 4.635307 5.874178 6.078879 7.432643 8.431017 + 33 H 2.722201 4.058920 4.568936 5.949489 6.746128 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.396174 0.000000 + 8 C 4.952957 3.775614 0.000000 + 9 C 5.160724 4.180744 1.396518 0.000000 + 10 C 6.511886 5.576161 2.420814 1.398792 0.000000 + 11 C 7.511667 6.465237 2.823606 2.441763 1.404654 + 12 C 8.909327 7.904761 4.295869 3.791965 2.504212 + 13 C 9.945311 8.843038 5.163100 4.824703 3.625093 + 14 C 11.257723 10.191883 6.530328 6.107817 4.822767 + 15 C 11.637709 10.686767 7.115632 6.527021 5.158059 + 16 C 10.785443 9.943685 6.529310 5.819675 4.452772 + 17 C 9.407574 8.555835 5.161779 4.454316 3.116005 + 18 C 7.346224 6.184441 2.420317 2.787564 2.407915 + 19 C 6.183174 4.965430 1.396431 2.415519 2.788559 + 20 H 3.879121 3.413246 2.845381 3.023554 3.978894 + 21 H 3.401002 3.880490 5.126197 5.032431 5.986765 + 22 H 2.154454 3.403012 6.289717 6.267771 7.458079 + 23 H 1.087229 2.155309 5.880871 6.082359 7.438173 + 24 H 2.145340 1.087149 4.055253 4.563676 5.946149 + 25 H 4.517335 3.710565 2.166993 1.087053 2.147587 + 26 H 6.929443 6.132909 3.398847 2.146822 1.088591 + 27 H 9.836595 8.644210 4.987247 4.853881 3.858792 + 28 H 12.074099 10.953266 7.283580 6.948695 5.720300 + 29 H 12.699979 11.763832 8.202437 7.597743 6.220037 + 30 H 11.280637 10.539711 7.282141 6.494149 5.159402 + 31 H 8.841992 8.113087 4.984816 4.177249 2.964468 + 32 H 8.287127 7.100504 3.398338 3.876049 3.401626 + 33 H 6.413008 5.159334 2.168610 3.409288 3.875512 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.472264 0.000000 + 13 C 2.504770 1.405004 0.000000 + 14 C 3.790633 2.440038 1.397603 0.000000 + 15 C 4.292028 2.819764 2.416790 1.392408 0.000000 + 16 C 3.790713 2.440068 2.784945 2.409735 1.392422 + 17 C 2.504857 1.405031 2.407983 2.784951 2.416820 + 18 C 1.404803 2.504494 3.115005 4.452113 5.158347 + 19 C 2.442543 3.792683 4.453521 5.819142 6.527650 + 20 H 4.658064 5.924870 7.137468 8.349443 8.537236 + 21 H 6.898944 8.063525 9.359198 10.496771 10.511790 + 22 H 8.520826 9.805512 11.005314 12.227466 12.383209 + 23 H 8.463676 9.862807 10.856495 12.175530 12.589179 + 24 H 6.769563 8.214334 9.017408 10.387496 11.001808 + 25 H 3.415967 4.650787 5.709910 6.935189 7.267083 + 26 H 2.165450 2.726883 3.855833 4.849001 4.979898 + 27 H 2.729017 2.166436 1.088274 2.145495 3.394183 + 28 H 4.659619 3.421006 2.156216 1.086889 2.153078 + 29 H 5.378833 3.906569 3.402437 2.153292 1.086805 + 30 H 4.659877 3.421128 3.871790 3.395524 2.152891 + 31 H 2.729123 2.166358 3.401854 3.872836 3.394077 + 32 H 2.165669 2.727301 2.960662 4.172651 4.980318 + 33 H 3.416115 4.650455 5.146307 6.478675 7.266286 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.397635 0.000000 + 18 C 4.823970 3.626582 0.000000 + 19 C 6.109605 4.826809 1.399010 0.000000 + 20 H 7.569332 6.207676 4.525615 3.715668 0.000000 + 21 H 9.393719 8.103708 6.951745 6.152136 2.467087 + 22 H 11.349192 10.021072 8.517029 7.500239 4.290760 + 23 H 11.763087 10.391930 8.295438 7.108107 4.966313 + 24 H 10.373264 9.000808 6.409788 5.155095 4.324561 + 25 H 6.483041 5.151325 3.874258 3.408009 3.020188 + 26 H 4.175113 2.964203 3.401495 3.876867 4.563197 + 27 H 3.872975 3.401982 2.962373 4.175109 7.282805 + 28 H 3.395666 3.871828 5.158043 6.492687 9.276341 + 29 H 2.153450 3.402563 6.220292 7.598328 9.575607 + 30 H 1.086855 2.156399 5.722094 6.951275 7.994577 + 31 H 2.145400 1.088125 3.861131 4.857150 5.547482 + 32 H 4.851993 3.859486 1.088682 2.146725 5.385784 + 33 H 6.937975 5.713656 2.146855 1.087203 4.162720 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.481167 0.000000 + 23 H 4.298255 2.480874 0.000000 + 24 H 4.967467 4.290206 2.465290 0.000000 + 25 H 4.564401 5.551154 5.387815 4.158271 0.000000 + 26 H 6.262409 7.707025 7.818153 6.538075 2.450069 + 27 H 9.592232 11.082980 10.701756 8.696280 5.775547 + 28 H 11.476831 13.145525 12.964037 11.068513 7.788919 + 29 H 11.500989 13.402814 13.650144 12.080171 8.311095 + 30 H 9.623855 11.658551 12.267858 11.045725 7.062535 + 31 H 7.261088 9.263480 9.845668 8.669440 4.750940 + 32 H 7.833522 9.462616 9.233498 7.284009 4.962848 + 33 H 6.559723 7.812335 7.296182 5.258003 4.320932 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.266042 0.000000 + 28 H 5.782426 2.463815 0.000000 + 29 H 5.978103 4.289154 2.481293 0.000000 + 30 H 4.756253 4.959828 4.294575 2.481249 0.000000 + 31 H 2.718041 4.314412 4.959723 4.289196 2.464037 + 32 H 4.313159 2.710801 4.751953 5.978457 5.786784 + 33 H 4.963921 4.741823 7.055590 8.310159 7.793872 + 31 32 33 + 31 H 0.000000 + 32 H 4.271756 0.000000 + 33 H 5.782798 2.448224 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.402258 -1.465131 0.116772 + 2 6 0 3.509184 -0.489201 0.061994 + 3 6 0 3.408159 0.724130 0.750952 + 4 6 0 4.459501 1.641379 0.705082 + 5 6 0 5.612232 1.347131 -0.022436 + 6 6 0 5.718303 0.134228 -0.702605 + 7 6 0 4.669966 -0.786880 -0.659576 + 8 6 0 0.979354 -1.071969 0.084311 + 9 6 0 0.560133 -0.024185 -0.738285 + 10 6 0 -0.789942 0.340042 -0.773682 + 11 6 0 -1.745346 -0.335623 0.003321 + 12 6 0 -3.165746 0.049570 -0.037299 + 13 6 0 -4.165553 -0.898435 -0.312452 + 14 6 0 -5.514118 -0.533576 -0.351739 + 15 6 0 -5.886215 0.787171 -0.115153 + 16 6 0 -4.911577 1.742834 0.159852 + 17 6 0 -3.563326 1.376535 0.197665 + 18 6 0 -1.304953 -1.392593 0.817165 + 19 6 0 0.043757 -1.762127 0.857849 + 20 1 0 2.524666 0.962021 1.337743 + 21 1 0 4.381659 2.583420 1.242042 + 22 1 0 6.431092 2.061644 -0.055558 + 23 1 0 6.619103 -0.095503 -1.266386 + 24 1 0 4.769905 -1.724549 -1.200576 + 25 1 0 1.266269 0.508612 -1.370096 + 26 1 0 -1.097254 1.151132 -1.431500 + 27 1 0 -3.896532 -1.933904 -0.511876 + 28 1 0 -6.271750 -1.281714 -0.569932 + 29 1 0 -6.934785 1.071326 -0.145195 + 30 1 0 -5.198674 2.774074 0.347924 + 31 1 0 -2.819577 2.137405 0.425545 + 32 1 0 -2.015410 -1.933480 1.439999 + 33 1 0 0.344866 -2.580283 1.507437 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.3533765 0.1399111 0.1316945 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1162.2130617547 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1162.1869235976 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 29197 LenP2D= 64359. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 7.35D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(UB3LYP) = -732.634857931 A.U. after 19 cycles + NFock= 19 Conv=0.98D-08 -V/T= 2.0057 + = 0.0000 = 0.0000 = 1.0000 = 2.0379 S= 1.0126 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0379, after 2.0009 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 3-A. + Alpha occ. eigenvalues -- -10.21274 -10.19692 -10.19618 -10.19335 -10.19160 + Alpha occ. eigenvalues -- -10.18511 -10.18448 -10.18336 -10.18302 -10.18268 + Alpha occ. eigenvalues -- -10.18255 -10.18202 -10.18193 -10.18172 -10.18156 + Alpha occ. eigenvalues -- -10.18099 -10.18087 -10.18073 -10.17936 -0.87964 + Alpha occ. eigenvalues -- -0.86858 -0.85549 -0.80214 -0.77146 -0.75580 + Alpha occ. eigenvalues -- -0.75428 -0.74938 -0.73440 -0.67328 -0.62524 + Alpha occ. eigenvalues -- -0.62242 -0.61332 -0.60311 -0.59002 -0.56785 + Alpha occ. eigenvalues -- -0.53488 -0.51892 -0.48943 -0.47623 -0.47154 + Alpha occ. eigenvalues -- -0.46243 -0.45347 -0.45034 -0.44812 -0.42991 + Alpha occ. eigenvalues -- -0.42935 -0.42574 -0.42496 -0.39180 -0.38438 + Alpha occ. eigenvalues -- -0.38162 -0.37286 -0.36048 -0.35980 -0.35493 + Alpha occ. eigenvalues -- -0.34864 -0.34288 -0.30153 -0.29906 -0.26921 + Alpha occ. eigenvalues -- -0.26433 -0.26119 -0.26029 -0.23337 -0.18589 + Alpha virt. eigenvalues -- -0.03258 -0.02996 -0.02041 -0.01506 -0.00820 + Alpha virt. eigenvalues -- 0.01503 0.04630 0.04789 0.05669 0.06594 + Alpha virt. eigenvalues -- 0.07301 0.07998 0.08324 0.08495 0.10019 + Alpha virt. eigenvalues -- 0.10208 0.10635 0.11068 0.11668 0.12070 + Alpha virt. eigenvalues -- 0.12651 0.13175 0.13733 0.14100 0.15514 + Alpha virt. eigenvalues -- 0.16021 0.17355 0.18223 0.18668 0.19214 + Alpha virt. eigenvalues -- 0.19630 0.20073 0.20640 0.21005 0.21205 + Alpha virt. eigenvalues -- 0.21616 0.22098 0.22303 0.22781 0.22999 + Alpha virt. eigenvalues -- 0.23327 0.23691 0.24010 0.24790 0.25029 + Alpha virt. eigenvalues -- 0.25534 0.26412 0.26669 0.26734 0.27755 + Alpha virt. eigenvalues -- 0.28135 0.28414 0.29314 0.29685 0.30196 + Alpha virt. eigenvalues -- 0.31079 0.32140 0.32354 0.32710 0.33060 + Alpha virt. eigenvalues -- 0.33333 0.33884 0.34377 0.34672 0.34824 + Alpha virt. eigenvalues -- 0.35696 0.36028 0.36569 0.37182 0.37259 + Alpha virt. eigenvalues -- 0.37782 0.38127 0.38345 0.38627 0.39054 + Alpha virt. eigenvalues -- 0.39559 0.40077 0.41100 0.41469 0.41563 + Alpha virt. eigenvalues -- 0.41706 0.42089 0.42679 0.43021 0.43466 + Alpha virt. eigenvalues -- 0.44382 0.44794 0.45252 0.45909 0.46167 + Alpha virt. eigenvalues -- 0.46803 0.47175 0.48005 0.48508 0.48658 + Alpha virt. eigenvalues -- 0.49036 0.49348 0.49644 0.50033 0.51152 + Alpha virt. eigenvalues -- 0.51315 0.52716 0.53244 0.54548 0.55242 + Alpha virt. eigenvalues -- 0.56668 0.57523 0.58801 0.59150 0.59430 + Alpha virt. eigenvalues -- 0.60249 0.61559 0.62650 0.63101 0.64515 + Alpha virt. eigenvalues -- 0.64998 0.65789 0.66222 0.66329 0.67441 + Alpha virt. eigenvalues -- 0.67624 0.68085 0.68375 0.69247 0.69345 + Alpha virt. eigenvalues -- 0.69814 0.70551 0.71502 0.72091 0.72458 + Alpha virt. eigenvalues -- 0.73432 0.73525 0.74113 0.74590 0.76252 + Alpha virt. eigenvalues -- 0.76519 0.76925 0.77804 0.78918 0.79562 + Alpha virt. eigenvalues -- 0.80235 0.80432 0.81172 0.82737 0.83141 + Alpha virt. eigenvalues -- 0.83763 0.84049 0.84663 0.85849 0.86866 + Alpha virt. eigenvalues -- 0.87311 0.88136 0.88438 0.89273 0.90199 + Alpha virt. eigenvalues -- 0.91384 0.91840 0.92341 0.93192 0.93502 + Alpha virt. eigenvalues -- 0.95024 0.97372 0.97559 0.99333 0.99851 + Alpha virt. eigenvalues -- 1.00285 1.00801 1.01764 1.02547 1.03187 + Alpha virt. eigenvalues -- 1.03725 1.04349 1.06371 1.07366 1.07669 + Alpha virt. eigenvalues -- 1.09147 1.10549 1.11351 1.11734 1.14205 + Alpha virt. eigenvalues -- 1.16428 1.16842 1.17262 1.17781 1.18779 + Alpha virt. eigenvalues -- 1.19196 1.19359 1.20074 1.21311 1.21480 + Alpha virt. eigenvalues -- 1.22244 1.23106 1.23769 1.24570 1.25017 + Alpha virt. eigenvalues -- 1.25441 1.26307 1.26900 1.27209 1.27688 + Alpha virt. eigenvalues -- 1.28749 1.29647 1.30220 1.30917 1.31266 + Alpha virt. eigenvalues -- 1.32473 1.34046 1.35032 1.35857 1.36641 + Alpha virt. eigenvalues -- 1.38175 1.39151 1.39667 1.40617 1.41381 + Alpha virt. eigenvalues -- 1.42324 1.43148 1.44265 1.45082 1.45130 + Alpha virt. eigenvalues -- 1.45868 1.47474 1.48448 1.48540 1.49126 + Alpha virt. eigenvalues -- 1.49560 1.50439 1.51657 1.52366 1.52950 + Alpha virt. eigenvalues -- 1.54458 1.55272 1.55703 1.56411 1.56964 + Alpha virt. eigenvalues -- 1.57700 1.58419 1.59965 1.60842 1.61377 + Alpha virt. eigenvalues -- 1.62200 1.63370 1.63985 1.64592 1.64985 + Alpha virt. eigenvalues -- 1.65962 1.67015 1.67826 1.68197 1.68628 + Alpha virt. eigenvalues -- 1.68928 1.69741 1.70156 1.70698 1.70803 + Alpha virt. eigenvalues -- 1.71727 1.73215 1.73571 1.75258 1.76886 + Alpha virt. eigenvalues -- 1.77694 1.79201 1.79869 1.80110 1.83108 + Alpha virt. eigenvalues -- 1.83982 1.84551 1.85951 1.86269 1.86706 + Alpha virt. eigenvalues -- 1.89713 1.90868 1.91326 1.92610 1.93250 + Alpha virt. eigenvalues -- 1.96649 1.97943 1.99779 2.00144 2.01755 + Alpha virt. eigenvalues -- 2.02353 2.02917 2.04301 2.05869 2.06364 + Alpha virt. eigenvalues -- 2.06710 2.07162 2.07974 2.09498 2.10570 + Alpha virt. eigenvalues -- 2.12499 2.12981 2.14241 2.15562 2.15708 + Alpha virt. eigenvalues -- 2.16249 2.18699 2.18742 2.19401 2.21352 + Alpha virt. eigenvalues -- 2.22454 2.23119 2.23316 2.24985 2.26152 + Alpha virt. eigenvalues -- 2.26492 2.29718 2.30701 2.32455 2.33278 + Alpha virt. eigenvalues -- 2.34531 2.36645 2.37517 2.38416 2.41552 + Alpha virt. eigenvalues -- 2.42807 2.43990 2.45406 2.45621 2.47203 + Alpha virt. eigenvalues -- 2.49634 2.50599 2.51477 2.54092 2.54380 + Alpha virt. eigenvalues -- 2.55282 2.55846 2.56834 2.56963 2.57969 + Alpha virt. eigenvalues -- 2.59179 2.59818 2.60096 2.60576 2.61704 + Alpha virt. eigenvalues -- 2.62174 2.62889 2.63530 2.64168 2.64384 + Alpha virt. eigenvalues -- 2.64774 2.65193 2.65586 2.66139 2.66738 + Alpha virt. eigenvalues -- 2.67022 2.67539 2.68413 2.68951 2.69795 + Alpha virt. eigenvalues -- 2.71456 2.71620 2.72177 2.72769 2.73607 + Alpha virt. eigenvalues -- 2.74338 2.75468 2.75994 2.76331 2.76438 + Alpha virt. eigenvalues -- 2.77265 2.77909 2.78629 2.79391 2.80250 + Alpha virt. eigenvalues -- 2.80894 2.81382 2.82076 2.82388 2.82891 + Alpha virt. eigenvalues -- 2.83164 2.83792 2.83897 2.84592 2.84998 + Alpha virt. eigenvalues -- 2.85821 2.86286 2.86814 2.87810 2.88429 + Alpha virt. eigenvalues -- 2.89712 2.90313 2.92498 2.93602 2.94828 + Alpha virt. eigenvalues -- 2.96262 2.96792 2.97088 2.99328 3.01101 + Alpha virt. eigenvalues -- 3.01149 3.02698 3.03367 3.03891 3.04854 + Alpha virt. eigenvalues -- 3.05503 3.06500 3.06589 3.07419 3.09155 + Alpha virt. eigenvalues -- 3.10244 3.11271 3.12013 3.12360 3.12508 + Alpha virt. eigenvalues -- 3.13139 3.13494 3.14288 3.14517 3.14965 + Alpha virt. eigenvalues -- 3.15568 3.15919 3.16407 3.17595 3.18061 + Alpha virt. eigenvalues -- 3.18731 3.18962 3.19881 3.20259 3.20524 + Alpha virt. eigenvalues -- 3.23074 3.23442 3.24168 3.24540 3.24876 + Alpha virt. eigenvalues -- 3.25882 3.26157 3.27589 3.28130 3.29428 + Alpha virt. eigenvalues -- 3.30227 3.30525 3.30924 3.32053 3.32188 + Alpha virt. eigenvalues -- 3.32872 3.33770 3.34749 3.35262 3.35950 + Alpha virt. eigenvalues -- 3.37216 3.37318 3.37589 3.38122 3.39307 + Alpha virt. eigenvalues -- 3.39656 3.41310 3.41692 3.42451 3.42781 + Alpha virt. eigenvalues -- 3.43366 3.43676 3.44370 3.44975 3.45276 + Alpha virt. eigenvalues -- 3.45547 3.46359 3.47371 3.47596 3.48689 + Alpha virt. eigenvalues -- 3.49484 3.49778 3.50719 3.51568 3.52383 + Alpha virt. eigenvalues -- 3.52914 3.54107 3.55048 3.55084 3.56488 + Alpha virt. eigenvalues -- 3.56893 3.58345 3.59319 3.60465 3.60806 + Alpha virt. eigenvalues -- 3.63441 3.64118 3.64736 3.65474 3.67932 + Alpha virt. eigenvalues -- 3.68939 3.69825 3.73837 3.74257 3.76196 + Alpha virt. eigenvalues -- 3.77082 3.78951 3.80092 3.82514 3.82707 + Alpha virt. eigenvalues -- 3.84381 3.87155 3.89217 3.90428 3.90979 + Alpha virt. eigenvalues -- 3.91997 3.93374 3.93834 3.94841 3.95498 + Alpha virt. eigenvalues -- 3.96708 3.97328 4.00513 4.00952 4.01851 + Alpha virt. eigenvalues -- 4.03429 4.03587 4.04640 4.09104 4.09423 + Alpha virt. eigenvalues -- 4.10526 4.10954 4.11191 4.13539 4.15171 + Alpha virt. eigenvalues -- 4.16796 4.17523 4.17666 4.19476 4.19868 + Alpha virt. eigenvalues -- 4.20202 4.20897 4.21056 4.22020 4.22368 + Alpha virt. eigenvalues -- 4.23161 4.24495 4.24817 4.25802 4.26613 + Alpha virt. eigenvalues -- 4.28073 4.28542 4.29629 4.31727 4.32018 + Alpha virt. eigenvalues -- 4.33962 4.35708 4.38747 4.39522 4.42417 + Alpha virt. eigenvalues -- 4.43919 4.45153 4.47608 4.51423 4.55760 + Alpha virt. eigenvalues -- 4.57933 4.60878 4.61453 4.63672 4.65102 + Alpha virt. eigenvalues -- 4.67158 4.67854 4.68947 4.69268 4.70863 + Alpha virt. eigenvalues -- 4.71581 4.74184 4.74960 4.79223 4.83791 + Alpha virt. eigenvalues -- 4.85087 4.87949 4.89758 4.90390 4.94179 + Alpha virt. eigenvalues -- 4.95269 4.99021 5.02943 5.03523 5.06635 + Alpha virt. eigenvalues -- 5.11540 5.18375 5.20797 5.21136 5.21552 + Alpha virt. eigenvalues -- 5.23309 5.30495 5.34149 5.36900 5.37896 + Alpha virt. eigenvalues -- 5.41349 5.42894 5.44017 5.47972 5.52329 + Alpha virt. eigenvalues -- 5.61877 5.65793 5.67367 5.77852 21.91825 + Alpha virt. eigenvalues -- 21.98104 22.20761 22.38066 22.52981 22.55154 + Alpha virt. eigenvalues -- 22.56979 22.57047 22.62806 22.65667 22.68492 + Alpha virt. eigenvalues -- 22.69935 22.75170 22.80285 22.80699 22.88550 + Alpha virt. eigenvalues -- 23.12923 23.18299 23.34516 + Beta occ. eigenvalues -- -10.19810 -10.19738 -10.19190 -10.19103 -10.18801 + Beta occ. eigenvalues -- -10.18403 -10.18319 -10.18309 -10.18223 -10.18222 + Beta occ. eigenvalues -- -10.18158 -10.18149 -10.18134 -10.18088 -10.18078 + Beta occ. eigenvalues -- -10.18075 -10.18011 -10.18003 -10.17918 -0.87617 + Beta occ. eigenvalues -- -0.86448 -0.85361 -0.79359 -0.76517 -0.75378 + Beta occ. eigenvalues -- -0.75171 -0.74817 -0.73152 -0.65395 -0.62300 + Beta occ. eigenvalues -- -0.61840 -0.61073 -0.60155 -0.58661 -0.55863 + Beta occ. eigenvalues -- -0.53361 -0.51463 -0.48516 -0.47307 -0.46795 + Beta occ. eigenvalues -- -0.45842 -0.45119 -0.44953 -0.44479 -0.42882 + Beta occ. eigenvalues -- -0.42845 -0.42486 -0.42086 -0.38415 -0.37962 + Beta occ. eigenvalues -- -0.37597 -0.36953 -0.35870 -0.35572 -0.35261 + Beta occ. eigenvalues -- -0.34745 -0.33885 -0.28475 -0.27364 -0.26306 + Beta occ. eigenvalues -- -0.26089 -0.25802 -0.24723 + Beta virt. eigenvalues -- -0.10492 -0.08025 -0.02606 -0.02471 -0.01855 + Beta virt. eigenvalues -- -0.00990 0.00228 0.03484 0.04679 0.04895 + Beta virt. eigenvalues -- 0.05803 0.06620 0.07330 0.08055 0.08380 + Beta virt. eigenvalues -- 0.08650 0.10062 0.10322 0.10732 0.11297 + Beta virt. eigenvalues -- 0.11882 0.12103 0.12981 0.13360 0.13860 + Beta virt. eigenvalues -- 0.14285 0.15730 0.16476 0.18102 0.18668 + Beta virt. eigenvalues -- 0.18974 0.19541 0.19773 0.20574 0.20771 + Beta virt. eigenvalues -- 0.21148 0.21387 0.21937 0.22280 0.22551 + Beta virt. eigenvalues -- 0.23035 0.23117 0.23682 0.23836 0.24080 + Beta virt. eigenvalues -- 0.25058 0.25236 0.26129 0.26495 0.26789 + Beta virt. eigenvalues -- 0.27157 0.28111 0.28724 0.28783 0.29554 + Beta virt. eigenvalues -- 0.30246 0.30444 0.31748 0.32364 0.32800 + Beta virt. eigenvalues -- 0.33048 0.33194 0.33755 0.34040 0.34633 + Beta virt. eigenvalues -- 0.34843 0.35369 0.35984 0.36351 0.36860 + Beta virt. eigenvalues -- 0.37413 0.37499 0.38036 0.38421 0.38530 + Beta virt. eigenvalues -- 0.38924 0.39326 0.39903 0.40332 0.41221 + Beta virt. eigenvalues -- 0.41548 0.41750 0.42070 0.42240 0.42894 + Beta virt. eigenvalues -- 0.43185 0.43647 0.44732 0.45074 0.45334 + Beta virt. eigenvalues -- 0.45996 0.46493 0.46998 0.47366 0.48118 + Beta virt. eigenvalues -- 0.48564 0.48805 0.49208 0.49608 0.49769 + Beta virt. eigenvalues -- 0.50189 0.51534 0.51716 0.53172 0.53460 + Beta virt. eigenvalues -- 0.54877 0.55764 0.56948 0.57907 0.58903 + Beta virt. eigenvalues -- 0.59410 0.59748 0.60575 0.61871 0.62875 + Beta virt. eigenvalues -- 0.63439 0.64748 0.65153 0.65983 0.66437 + Beta virt. eigenvalues -- 0.66604 0.67759 0.67842 0.68445 0.68477 + Beta virt. eigenvalues -- 0.69427 0.69680 0.70106 0.70802 0.71722 + Beta virt. eigenvalues -- 0.72341 0.72738 0.73579 0.73736 0.74325 + Beta virt. eigenvalues -- 0.74998 0.76505 0.76618 0.77017 0.78234 + Beta virt. eigenvalues -- 0.79286 0.79871 0.80475 0.80804 0.81906 + Beta virt. eigenvalues -- 0.82910 0.83471 0.84172 0.84300 0.85262 + Beta virt. eigenvalues -- 0.86147 0.87182 0.87693 0.88371 0.88688 + Beta virt. eigenvalues -- 0.89477 0.90342 0.91667 0.92067 0.92715 + Beta virt. eigenvalues -- 0.93498 0.93913 0.95378 0.98621 0.98732 + Beta virt. eigenvalues -- 0.99531 1.00067 1.00485 1.01083 1.02118 + Beta virt. eigenvalues -- 1.02898 1.03725 1.04310 1.04852 1.06739 + Beta virt. eigenvalues -- 1.07738 1.07973 1.09490 1.10998 1.11555 + Beta virt. eigenvalues -- 1.12250 1.14585 1.16774 1.17096 1.17584 + Beta virt. eigenvalues -- 1.18023 1.19002 1.19527 1.19773 1.20419 + Beta virt. eigenvalues -- 1.21555 1.21742 1.22377 1.23300 1.24149 + Beta virt. eigenvalues -- 1.24899 1.25454 1.25758 1.26619 1.27352 + Beta 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0.005626 + 27 H 0.120700 -0.000648 + 28 H 0.110023 0.000454 + 29 H 0.109731 -0.000734 + 30 H 0.109692 0.000467 + 31 H 0.118674 -0.000594 + 32 H 0.119495 0.003508 + 33 H 0.112921 -0.001514 + Sum of Mulliken charges = -0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.138994 1.627243 + 2 C 0.169173 -0.143258 + 3 C -0.062073 0.156533 + 4 C 0.022615 -0.062730 + 5 C -0.010338 0.146524 + 6 C 0.020574 -0.072697 + 7 C -0.077760 0.159591 + 8 C 0.161226 -0.146789 + 9 C -0.045987 0.153469 + 10 C -0.060542 -0.060737 + 11 C 0.151311 0.145447 + 12 C 0.152764 -0.020772 + 13 C -0.082628 0.015442 + 14 C 0.002745 -0.006152 + 15 C 0.002429 0.013140 + 16 C 0.002805 -0.006267 + 17 C -0.084738 0.015420 + 18 C -0.061769 -0.071976 + 19 C -0.060813 0.158571 + Electronic spatial extent (au): = 7821.2397 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.3246 Y= 0.9969 Z= -0.0703 Tot= 1.0507 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -98.5276 YY= -104.8715 ZZ= -113.9650 + XY= 3.5701 XZ= -2.8107 YZ= 0.7857 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.2605 YY= 0.9165 ZZ= -8.1770 + XY= 3.5701 XZ= -2.8107 YZ= 0.7857 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -12.3767 YYY= 13.3586 ZZZ= 0.4397 XYY= -10.5168 + XXY= 20.5433 XXZ= -28.8317 XZZ= 8.8992 YZZ= -1.1519 + YYZ= 8.8114 XYZ= 7.0341 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8948.3733 YYYY= -956.3144 ZZZZ= -365.4853 XXXY= 93.2748 + XXXZ= -131.1938 YYYX= 18.8183 YYYZ= 8.6908 ZZZX= -11.1688 + ZZZY= -4.9073 XXYY= -1667.1885 XXZZ= -1801.5843 YYZZ= -215.5785 + XXYZ= 78.7096 YYXZ= 2.3279 ZZXY= 8.4497 + N-N= 1.162186923598D+03 E-N=-4.022907717124D+03 KE= 7.284689062388D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.45587 256.24179 91.43344 85.47306 + 2 C(13) -0.00011 -0.06106 -0.02179 -0.02037 + 3 C(13) 0.04068 22.86735 8.15964 7.62773 + 4 C(13) -0.00406 -2.28359 -0.81484 -0.76172 + 5 C(13) 0.01181 6.63810 2.36864 2.21423 + 6 C(13) -0.00987 -5.54768 -1.97955 -1.85051 + 7 C(13) 0.03402 19.12323 6.82364 6.37882 + 8 C(13) -0.00037 -0.20719 -0.07393 -0.06911 + 9 C(13) 0.04021 22.60020 8.06431 7.53862 + 10 C(13) -0.00512 -2.87608 -1.02626 -0.95936 + 11 C(13) 0.01253 7.04069 2.51229 2.34852 + 12 C(13) -0.00598 -3.36213 -1.19969 -1.12148 + 13 C(13) 0.00658 3.69802 1.31954 1.23353 + 14 C(13) -0.00035 -0.19726 -0.07039 -0.06580 + 15 C(13) 0.00101 0.56759 0.20253 0.18933 + 16 C(13) -0.00034 -0.18859 -0.06729 -0.06291 + 17 C(13) 0.00648 3.64119 1.29927 1.21457 + 18 C(13) -0.01052 -5.91570 -2.11087 -1.97327 + 19 C(13) 0.03348 18.81875 6.71500 6.27726 + 20 H(1) -0.00241 -5.39114 -1.92369 -1.79829 + 21 H(1) 0.00186 4.15405 1.48227 1.38564 + 22 H(1) -0.00230 -5.13108 -1.83090 -1.71154 + 23 H(1) 0.00100 2.23071 0.79597 0.74408 + 24 H(1) -0.00232 -5.18733 -1.85097 -1.73031 + 25 H(1) -0.00240 -5.36086 -1.91289 -1.78819 + 26 H(1) 0.00191 4.26378 1.52142 1.42224 + 27 H(1) -0.00024 -0.54142 -0.19319 -0.18060 + 28 H(1) 0.00014 0.31539 0.11254 0.10520 + 29 H(1) -0.00021 -0.46691 -0.16661 -0.15574 + 30 H(1) 0.00015 0.32960 0.11761 0.10994 + 31 H(1) -0.00024 -0.54151 -0.19323 -0.18063 + 32 H(1) 0.00100 2.23925 0.79902 0.74693 + 33 H(1) -0.00230 -5.14132 -1.83455 -1.71496 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.863276 0.344035 0.519240 + 2 Atom 0.036462 0.074839 -0.111301 + 3 Atom -0.063854 -0.004041 0.067894 + 4 Atom 0.026480 0.016815 -0.043295 + 5 Atom -0.042876 -0.041335 0.084210 + 6 Atom 0.022263 0.019716 -0.041979 + 7 Atom -0.001089 -0.050878 0.051967 + 8 Atom 0.121750 -0.025826 -0.095924 + 9 Atom -0.080147 0.031924 0.048223 + 10 Atom 0.051512 -0.020065 -0.031447 + 11 Atom -0.077877 0.018707 0.059170 + 12 Atom 0.009214 0.004936 -0.014149 + 13 Atom -0.000808 -0.007898 0.008706 + 14 Atom 0.005657 0.002077 -0.007734 + 15 Atom -0.006517 -0.007901 0.014418 + 16 Atom 0.005481 0.002367 -0.007848 + 17 Atom -0.007011 -0.002397 0.009408 + 18 Atom 0.044320 -0.013946 -0.030374 + 19 Atom -0.045366 0.018503 0.026863 + 20 Atom -0.002014 0.004392 -0.002379 + 21 Atom 0.002308 0.001381 -0.003690 + 22 Atom 0.004505 0.000550 -0.005055 + 23 Atom 0.002007 0.001341 -0.003348 + 24 Atom 0.005833 -0.001700 -0.004133 + 25 Atom -0.004761 0.004488 0.000273 + 26 Atom 0.005286 -0.001903 -0.003383 + 27 Atom 0.001677 0.000441 -0.002118 + 28 Atom 0.001186 -0.000417 -0.000770 + 29 Atom 0.001550 -0.001146 -0.000404 + 30 Atom 0.000988 -0.000210 -0.000778 + 31 Atom 0.000629 0.001505 -0.002134 + 32 Atom 0.005365 -0.002266 -0.003099 + 33 Atom 0.001496 0.000740 -0.002236 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.294640 -0.000495 0.001989 + 2 Atom 0.097333 -0.065111 0.051002 + 3 Atom -0.032956 0.088153 -0.061413 + 4 Atom 0.031829 -0.033097 0.040502 + 5 Atom -0.038651 0.088364 -0.093146 + 6 Atom 0.026321 -0.038463 0.037050 + 7 Atom -0.042316 0.088090 -0.086729 + 8 Atom -0.077161 -0.021964 -0.087152 + 9 Atom -0.001035 0.048739 0.096529 + 10 Atom -0.015810 -0.007260 -0.055415 + 11 Atom 0.024727 0.032611 0.133599 + 12 Atom -0.001343 0.001710 0.003129 + 13 Atom 0.004442 -0.008884 -0.007331 + 14 Atom -0.000771 0.000978 0.001966 + 15 Atom -0.000248 -0.001784 -0.004488 + 16 Atom -0.001256 0.000711 0.002086 + 17 Atom -0.004556 0.002966 -0.011110 + 18 Atom -0.015875 -0.014132 -0.055380 + 19 Atom 0.044986 0.032183 0.120437 + 20 Atom -0.005132 -0.006147 0.009996 + 21 Atom 0.003709 -0.001349 0.001320 + 22 Atom 0.011154 0.003490 -0.004613 + 23 Atom 0.004059 -0.001180 0.001125 + 24 Atom -0.004366 -0.010923 0.006015 + 25 Atom 0.000765 -0.001202 -0.012447 + 26 Atom -0.002015 -0.000128 -0.001970 + 27 Atom 0.000916 0.000252 -0.000071 + 28 Atom -0.000210 0.000084 0.000088 + 29 Atom -0.000780 -0.000013 -0.000267 + 30 Atom -0.000602 0.000062 0.000076 + 31 Atom -0.001015 -0.000099 0.000003 + 32 Atom -0.002345 0.000025 -0.001614 + 33 Atom 0.005237 -0.007794 -0.010546 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.9313 -124.977 -44.595 -41.688 0.9743 0.2251 0.0000 + 1 C(13) Bbb 0.4121 55.295 19.731 18.444 -0.2251 0.9742 -0.0191 + Bcc 0.5193 69.682 24.864 23.244 -0.0043 0.0186 0.9998 + + Baa -0.1668 -22.382 -7.986 -7.466 0.4336 -0.3499 0.8304 + 2 C(13) Bbb 0.0119 1.599 0.571 0.533 0.6366 -0.5332 -0.5571 + Bcc 0.1549 20.783 7.416 6.932 0.6377 0.7702 -0.0084 + + Baa -0.1081 -14.502 -5.175 -4.837 0.8971 0.0238 -0.4411 + 3 C(13) Bbb -0.0366 -4.915 -1.754 -1.640 0.1679 0.9053 0.3903 + Bcc 0.1447 19.418 6.929 6.477 0.4086 -0.4242 0.8081 + + Baa -0.0817 -10.966 -3.913 -3.658 0.3801 -0.4540 0.8059 + 4 C(13) Bbb 0.0278 3.737 1.333 1.247 -0.5477 0.5916 0.5916 + Bcc 0.0539 7.229 2.580 2.411 0.7454 0.6662 0.0238 + + Baa -0.0954 -12.798 -4.567 -4.269 -0.5075 0.6370 0.5802 + 5 C(13) Bbb -0.0807 -10.826 -3.863 -3.611 0.7619 0.6463 -0.0432 + Bcc 0.1760 23.623 8.429 7.880 0.4025 -0.4201 0.8134 + + Baa -0.0801 -10.750 -3.836 -3.586 0.4113 -0.4105 0.8138 + 6 C(13) Bbb 0.0326 4.377 1.562 1.460 -0.4947 0.6494 0.5776 + Bcc 0.0475 6.373 2.274 2.126 0.7656 0.6401 -0.0640 + + Baa -0.1012 -13.575 -4.844 -4.528 -0.1273 0.8299 0.5432 + 7 C(13) Bbb -0.0592 -7.938 -2.833 -2.648 0.8462 0.3765 -0.3770 + Bcc 0.1603 21.513 7.676 7.176 0.5174 -0.4117 0.7502 + + Baa -0.1684 -22.601 -8.065 -7.539 0.2161 0.5916 0.7767 + 8 C(13) Bbb 0.0128 1.715 0.612 0.572 0.3624 0.6901 -0.6265 + Bcc 0.1556 20.886 7.453 6.967 0.9066 -0.4168 0.0653 + + Baa -0.1076 -14.441 -5.153 -4.817 0.8271 0.3239 -0.4593 + 9 C(13) Bbb -0.0350 -4.701 -1.677 -1.568 -0.5388 0.6895 -0.4841 + Bcc 0.1426 19.142 6.830 6.385 0.1599 0.6478 0.7448 + + Baa -0.0834 -11.186 -3.992 -3.731 0.1180 0.6706 0.7323 + 10 C(13) Bbb 0.0281 3.773 1.346 1.258 0.2579 0.6915 -0.6748 + Bcc 0.0552 7.414 2.645 2.473 0.9589 -0.2685 0.0913 + + Baa -0.0967 -12.974 -4.629 -4.328 0.1950 0.7241 -0.6615 + 11 C(13) Bbb -0.0838 -11.250 -4.014 -3.753 0.9683 -0.2495 0.0123 + Bcc 0.1805 24.224 8.644 8.080 0.1562 0.6430 0.7498 + + Baa -0.0148 -1.986 -0.709 -0.662 -0.0791 -0.1613 0.9837 + 12 C(13) Bbb 0.0052 0.694 0.248 0.231 0.2426 0.9540 0.1760 + Bcc 0.0096 1.292 0.461 0.431 0.9669 -0.2525 0.0363 + + Baa -0.0109 -1.456 -0.520 -0.486 -0.1749 0.9454 0.2749 + 13 C(13) Bbb -0.0061 -0.822 -0.293 -0.274 0.8561 0.0081 0.5167 + Bcc 0.0170 2.278 0.813 0.760 -0.4863 -0.3257 0.8108 + + Baa -0.0082 -1.101 -0.393 -0.367 -0.0798 -0.1930 0.9780 + 14 C(13) Bbb 0.0024 0.317 0.113 0.106 0.1651 0.9650 0.2039 + Bcc 0.0058 0.784 0.280 0.261 0.9830 -0.1777 0.0451 + + Baa -0.0089 -1.197 -0.427 -0.399 0.2472 0.9479 0.2012 + 15 C(13) Bbb -0.0065 -0.872 -0.311 -0.291 0.9659 -0.2576 0.0271 + Bcc 0.0154 2.069 0.738 0.690 -0.0775 -0.1876 0.9792 + + Baa -0.0083 -1.117 -0.398 -0.373 -0.0685 -0.1989 0.9776 + 16 C(13) Bbb 0.0024 0.322 0.115 0.107 0.3268 0.9214 0.2103 + Bcc 0.0059 0.795 0.284 0.265 0.9426 -0.3339 -0.0019 + + Baa -0.0109 -1.467 -0.524 -0.489 0.6123 0.7280 0.3083 + 17 C(13) Bbb -0.0062 -0.826 -0.295 -0.275 0.7648 -0.4465 -0.4645 + Bcc 0.0171 2.293 0.818 0.765 0.2005 -0.5203 0.8301 + + Baa -0.0817 -10.959 -3.911 -3.656 0.1650 0.6472 0.7442 + 18 C(13) Bbb 0.0333 4.469 1.595 1.491 0.1828 0.7214 -0.6679 + Bcc 0.0484 6.490 2.316 2.165 0.9692 -0.2463 -0.0008 + + Baa -0.1002 -13.442 -4.796 -4.484 -0.2280 0.7348 -0.6389 + 19 C(13) Bbb -0.0576 -7.732 -2.759 -2.579 0.9386 -0.0088 -0.3450 + Bcc 0.1578 21.174 7.555 7.063 0.2591 0.6783 0.6876 + + Baa -0.0103 -5.483 -1.956 -1.829 0.3394 -0.4457 0.8283 + 20 H(1) Bbb -0.0048 -2.577 -0.919 -0.859 0.8439 0.5333 -0.0587 + Bcc 0.0151 8.059 2.876 2.688 -0.4156 0.7189 0.5571 + + Baa -0.0049 -2.603 -0.929 -0.868 0.3613 -0.3924 0.8458 + 21 H(1) Bbb -0.0007 -0.377 -0.135 -0.126 -0.5510 0.6419 0.5332 + Bcc 0.0056 2.980 1.063 0.994 0.7522 0.6588 -0.0157 + + Baa -0.0130 -6.937 -2.475 -2.314 -0.5147 0.6238 0.5882 + 22 H(1) Bbb -0.0009 -0.458 -0.163 -0.153 0.3900 -0.4405 0.8086 + Bcc 0.0139 7.395 2.639 2.467 0.7635 0.6456 -0.0166 + + Baa -0.0046 -2.438 -0.870 -0.813 0.4124 -0.4356 0.8001 + 23 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.5355 0.5946 0.5997 + Bcc 0.0057 3.067 1.094 1.023 0.7370 0.6758 -0.0120 + + Baa -0.0120 -6.415 -2.289 -2.140 0.4417 -0.3049 0.8438 + 24 H(1) Bbb -0.0036 -1.941 -0.693 -0.648 0.4790 0.8753 0.0655 + Bcc 0.0157 8.357 2.982 2.787 0.7586 -0.3753 -0.5326 + + Baa -0.0103 -5.483 -1.957 -1.829 0.0777 0.6402 0.7642 + 25 H(1) Bbb -0.0048 -2.572 -0.918 -0.858 0.9946 -0.1023 -0.0154 + Bcc 0.0151 8.055 2.874 2.687 0.0684 0.7613 -0.6448 + + Baa -0.0049 -2.620 -0.935 -0.874 0.1289 0.6024 0.7877 + 26 H(1) Bbb -0.0009 -0.490 -0.175 -0.163 0.2321 0.7540 -0.6145 + Bcc 0.0058 3.110 1.110 1.037 0.9641 -0.2621 0.0426 + + Baa -0.0021 -1.143 -0.408 -0.381 -0.0789 0.0553 0.9953 + 27 H(1) Bbb -0.0000 -0.016 -0.006 -0.005 -0.4611 0.8832 -0.0857 + Bcc 0.0022 1.159 0.414 0.387 0.8838 0.4657 0.0442 + + Baa -0.0008 -0.426 -0.152 -0.142 -0.0683 -0.2582 0.9637 + 28 H(1) Bbb -0.0004 -0.222 -0.079 -0.074 0.1117 0.9579 0.2645 + Bcc 0.0012 0.649 0.232 0.216 0.9914 -0.1257 0.0366 + + Baa -0.0014 -0.759 -0.271 -0.253 0.2467 0.9365 0.2491 + 29 H(1) Bbb -0.0003 -0.181 -0.064 -0.060 -0.0896 -0.2339 0.9681 + Bcc 0.0018 0.940 0.335 0.313 0.9649 -0.2612 0.0262 + + Baa -0.0008 -0.429 -0.153 -0.143 -0.1133 -0.2378 0.9647 + 30 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.3661 0.8926 0.2630 + Bcc 0.0012 0.661 0.236 0.220 0.9237 -0.3829 0.0141 + + Baa -0.0021 -1.140 -0.407 -0.380 0.0393 0.0101 0.9992 + 31 H(1) Bbb -0.0000 -0.019 -0.007 -0.006 0.8343 0.5499 -0.0384 + Bcc 0.0022 1.160 0.414 0.387 -0.5499 0.8352 0.0132 + + Baa -0.0046 -2.440 -0.871 -0.814 0.1557 0.6675 0.7282 + 32 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 0.2389 0.6898 -0.6834 + Bcc 0.0061 3.229 1.152 1.077 0.9585 -0.2803 0.0521 + + Baa -0.0120 -6.410 -2.287 -2.138 0.2422 0.5573 0.7942 + 33 H(1) Bbb -0.0037 -1.997 -0.713 -0.666 0.8049 -0.5725 0.1563 + Bcc 0.0158 8.407 3.000 2.804 0.5418 0.6014 -0.5872 + + + --------------------------------------------------------------------------------- + + ******************************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: Title: dol-1-pen-5-pen structure from SMILES + + Storage needed: 1362760 in NPA, 1814855 in NBO (1342171571 available) + GSVD: LWork= 176169 too small for GESVD, short by 374021 words or 374021 for optimal perf. + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy + -------------------------------------------- + 1 C 1 S Cor( 1S) 1.99877 + 2 C 1 S Val( 2S) 1.08121 + 3 C 1 S Ryd( 3S) 0.00056 + 4 C 1 S Ryd( 4S) 0.00006 + 5 C 1 S Ryd( 5S) 0.00000 + 6 C 1 px Val( 2p) 0.86104 + 7 C 1 px Ryd( 3p) 0.00256 + 8 C 1 px Ryd( 4p) 0.00010 + 9 C 1 py Val( 2p) 0.87786 + 10 C 1 py Ryd( 3p) 0.00344 + 11 C 1 py Ryd( 4p) 0.00013 + 12 C 1 pz Val( 2p) 0.93933 + 13 C 1 pz Ryd( 3p) 0.00280 + 14 C 1 pz Ryd( 4p) 0.00018 + 15 C 1 dxy Ryd( 3d) 0.00266 + 16 C 1 dxy Ryd( 4d) 0.00036 + 17 C 1 dxz Ryd( 4d) 0.00018 + 18 C 1 dxz Ryd( 3d) 0.00026 + 19 C 1 dyz Ryd( 3d) 0.00055 + 20 C 1 dyz Ryd( 4d) 0.00007 + 21 C 1 dx2y2 Ryd( 3d) 0.00082 + 22 C 1 dx2y2 Ryd( 4d) 0.00047 + 23 C 1 dz2 Ryd( 3d) 0.00128 + 24 C 1 dz2 Ryd( 4d) 0.00010 + 25 C 1 f(0) Ryd( 4f) 0.00010 + 26 C 1 f(C1) Ryd( 4f) 0.00013 + 27 C 1 f(S1) Ryd( 4f) 0.00006 + 28 C 1 f(C2) Ryd( 4f) 0.00005 + 29 C 1 f(S2) Ryd( 4f) 0.00002 + 30 C 1 f(C3) Ryd( 4f) 0.00009 + 31 C 1 f(S3) Ryd( 4f) 0.00009 + + 32 C 2 S Cor( 1S) 1.99899 + 33 C 2 S Val( 2S) 0.94823 + 34 C 2 S Ryd( 3S) 0.00140 + 35 C 2 S Ryd( 4S) 0.00014 + 36 C 2 S Ryd( 5S) 0.00000 + 37 C 2 px Val( 2p) 1.09924 + 38 C 2 px Ryd( 3p) 0.00557 + 39 C 2 px Ryd( 4p) 0.00027 + 40 C 2 py Val( 2p) 1.07561 + 41 C 2 py Ryd( 3p) 0.00468 + 42 C 2 py Ryd( 4p) 0.00024 + 43 C 2 pz Val( 2p) 1.04814 + 44 C 2 pz Ryd( 3p) 0.00149 + 45 C 2 pz Ryd( 4p) 0.00043 + 46 C 2 dxy Ryd( 3d) 0.00152 + 47 C 2 dxy Ryd( 4d) 0.00067 + 48 C 2 dxz Ryd( 3d) 0.00111 + 49 C 2 dxz Ryd( 4d) 0.00023 + 50 C 2 dyz Ryd( 3d) 0.00092 + 51 C 2 dyz Ryd( 4d) 0.00035 + 52 C 2 dx2y2 Ryd( 3d) 0.00188 + 53 C 2 dx2y2 Ryd( 4d) 0.00064 + 54 C 2 dz2 Ryd( 4d) 0.00034 + 55 C 2 dz2 Ryd( 3d) 0.00036 + 56 C 2 f(0) Ryd( 4f) 0.00015 + 57 C 2 f(C1) Ryd( 4f) 0.00014 + 58 C 2 f(S1) Ryd( 4f) 0.00016 + 59 C 2 f(C2) Ryd( 4f) 0.00015 + 60 C 2 f(S2) Ryd( 4f) 0.00014 + 61 C 2 f(C3) Ryd( 4f) 0.00007 + 62 C 2 f(S3) Ryd( 4f) 0.00007 + + 63 C 3 S Cor( 1S) 1.99907 + 64 C 3 S Val( 2S) 0.97470 + 65 C 3 S Ryd( 3S) 0.00148 + 66 C 3 S Ryd( 4S) 0.00019 + 67 C 3 S Ryd( 5S) 0.00000 + 68 C 3 px Val( 2p) 1.12169 + 69 C 3 px Ryd( 3p) 0.00366 + 70 C 3 px Ryd( 4p) 0.00040 + 71 C 3 py Val( 2p) 1.03143 + 72 C 3 py Ryd( 3p) 0.00264 + 73 C 3 py Ryd( 4p) 0.00033 + 74 C 3 pz Val( 2p) 1.04016 + 75 C 3 pz Ryd( 3p) 0.00239 + 76 C 3 pz Ryd( 4p) 0.00051 + 77 C 3 dxy Ryd( 3d) 0.00150 + 78 C 3 dxy Ryd( 4d) 0.00032 + 79 C 3 dxz Ryd( 3d) 0.00084 + 80 C 3 dxz Ryd( 4d) 0.00036 + 81 C 3 dyz Ryd( 3d) 0.00089 + 82 C 3 dyz Ryd( 4d) 0.00029 + 83 C 3 dx2y2 Ryd( 3d) 0.00130 + 84 C 3 dx2y2 Ryd( 4d) 0.00058 + 85 C 3 dz2 Ryd( 3d) 0.00060 + 86 C 3 dz2 Ryd( 4d) 0.00013 + 87 C 3 f(0) Ryd( 4f) 0.00011 + 88 C 3 f(C1) Ryd( 4f) 0.00010 + 89 C 3 f(S1) Ryd( 4f) 0.00016 + 90 C 3 f(C2) Ryd( 4f) 0.00013 + 91 C 3 f(S2) Ryd( 4f) 0.00013 + 92 C 3 f(C3) Ryd( 4f) 0.00008 + 93 C 3 f(S3) Ryd( 4f) 0.00010 + + 94 C 4 S Cor( 1S) 1.99920 + 95 C 4 S Val( 2S) 0.97948 + 96 C 4 S Ryd( 3S) 0.00089 + 97 C 4 S Ryd( 4S) 0.00014 + 98 C 4 S Ryd( 5S) 0.00000 + 99 C 4 px Val( 2p) 1.03721 + 100 C 4 px Ryd( 3p) 0.00343 + 101 C 4 px Ryd( 4p) 0.00037 + 102 C 4 py Val( 2p) 1.12685 + 103 C 4 py Ryd( 3p) 0.00397 + 104 C 4 py Ryd( 4p) 0.00020 + 105 C 4 pz Val( 2p) 1.04177 + 106 C 4 pz Ryd( 3p) 0.00240 + 107 C 4 pz Ryd( 4p) 0.00035 + 108 C 4 dxy Ryd( 3d) 0.00157 + 109 C 4 dxy Ryd( 4d) 0.00039 + 110 C 4 dxz Ryd( 3d) 0.00096 + 111 C 4 dxz Ryd( 4d) 0.00020 + 112 C 4 dyz Ryd( 3d) 0.00063 + 113 C 4 dyz Ryd( 4d) 0.00041 + 114 C 4 dx2y2 Ryd( 3d) 0.00085 + 115 C 4 dx2y2 Ryd( 4d) 0.00050 + 116 C 4 dz2 Ryd( 3d) 0.00052 + 117 C 4 dz2 Ryd( 4d) 0.00017 + 118 C 4 f(0) Ryd( 4f) 0.00015 + 119 C 4 f(C1) Ryd( 4f) 0.00015 + 120 C 4 f(S1) Ryd( 4f) 0.00010 + 121 C 4 f(C2) Ryd( 4f) 0.00014 + 122 C 4 f(S2) Ryd( 4f) 0.00013 + 123 C 4 f(C3) Ryd( 4f) 0.00006 + 124 C 4 f(S3) Ryd( 4f) 0.00007 + + 125 C 5 S Cor( 1S) 1.99919 + 126 C 5 S Val( 2S) 0.97979 + 127 C 5 S Ryd( 3S) 0.00087 + 128 C 5 S Ryd( 4S) 0.00011 + 129 C 5 S Ryd( 5S) 0.00000 + 130 C 5 px Val( 2p) 1.10525 + 131 C 5 px Ryd( 3p) 0.00402 + 132 C 5 px Ryd( 4p) 0.00027 + 133 C 5 py Val( 2p) 1.08890 + 134 C 5 py Ryd( 3p) 0.00393 + 135 C 5 py Ryd( 4p) 0.00029 + 136 C 5 pz Val( 2p) 1.01320 + 137 C 5 pz Ryd( 3p) 0.00235 + 138 C 5 pz Ryd( 4p) 0.00039 + 139 C 5 dxy Ryd( 3d) 0.00078 + 140 C 5 dxy Ryd( 4d) 0.00070 + 141 C 5 dxz Ryd( 3d) 0.00096 + 142 C 5 dxz Ryd( 4d) 0.00022 + 143 C 5 dyz Ryd( 3d) 0.00096 + 144 C 5 dyz Ryd( 4d) 0.00021 + 145 C 5 dx2y2 Ryd( 3d) 0.00148 + 146 C 5 dx2y2 Ryd( 4d) 0.00041 + 147 C 5 dz2 Ryd( 4d) 0.00028 + 148 C 5 dz2 Ryd( 3d) 0.00031 + 149 C 5 f(0) Ryd( 4f) 0.00008 + 150 C 5 f(C1) Ryd( 4f) 0.00015 + 151 C 5 f(S1) Ryd( 4f) 0.00016 + 152 C 5 f(C2) Ryd( 4f) 0.00019 + 153 C 5 f(S2) Ryd( 4f) 0.00012 + 154 C 5 f(C3) Ryd( 4f) 0.00006 + 155 C 5 f(S3) Ryd( 4f) 0.00006 + + 156 C 6 S Cor( 1S) 1.99920 + 157 C 6 S Val( 2S) 0.98043 + 158 C 6 S Ryd( 3S) 0.00086 + 159 C 6 S Ryd( 4S) 0.00010 + 160 C 6 S Ryd( 5S) 0.00000 + 161 C 6 px Val( 2p) 1.11885 + 162 C 6 px Ryd( 3p) 0.00401 + 163 C 6 px Ryd( 4p) 0.00021 + 164 C 6 py Val( 2p) 1.04194 + 165 C 6 py Ryd( 3p) 0.00342 + 166 C 6 py Ryd( 4p) 0.00035 + 167 C 6 pz Val( 2p) 1.04403 + 168 C 6 pz Ryd( 3p) 0.00237 + 169 C 6 pz Ryd( 4p) 0.00033 + 170 C 6 dxy Ryd( 3d) 0.00140 + 171 C 6 dxy Ryd( 4d) 0.00047 + 172 C 6 dxz Ryd( 3d) 0.00062 + 173 C 6 dxz Ryd( 4d) 0.00043 + 174 C 6 dyz Ryd( 3d) 0.00096 + 175 C 6 dyz Ryd( 4d) 0.00027 + 176 C 6 dx2y2 Ryd( 3d) 0.00110 + 177 C 6 dx2y2 Ryd( 4d) 0.00056 + 178 C 6 dz2 Ryd( 3d) 0.00052 + 179 C 6 dz2 Ryd( 4d) 0.00017 + 180 C 6 f(0) Ryd( 4f) 0.00016 + 181 C 6 f(C1) Ryd( 4f) 0.00010 + 182 C 6 f(S1) Ryd( 4f) 0.00015 + 183 C 6 f(C2) Ryd( 4f) 0.00011 + 184 C 6 f(S2) Ryd( 4f) 0.00015 + 185 C 6 f(C3) Ryd( 4f) 0.00006 + 186 C 6 f(S3) Ryd( 4f) 0.00009 + + 187 C 7 S Cor( 1S) 1.99909 + 188 C 7 S Val( 2S) 0.97342 + 189 C 7 S Ryd( 3S) 0.00094 + 190 C 7 S Ryd( 4S) 0.00011 + 191 C 7 S Ryd( 5S) 0.00000 + 192 C 7 px Val( 2p) 1.02832 + 193 C 7 px Ryd( 3p) 0.00331 + 194 C 7 px Ryd( 4p) 0.00041 + 195 C 7 py Val( 2p) 1.12852 + 196 C 7 py Ryd( 3p) 0.00422 + 197 C 7 py Ryd( 4p) 0.00025 + 198 C 7 pz Val( 2p) 1.02944 + 199 C 7 pz Ryd( 3p) 0.00247 + 200 C 7 pz Ryd( 4p) 0.00038 + 201 C 7 dxy Ryd( 3d) 0.00157 + 202 C 7 dxy Ryd( 4d) 0.00030 + 203 C 7 dxz Ryd( 3d) 0.00080 + 204 C 7 dxz Ryd( 4d) 0.00027 + 205 C 7 dyz Ryd( 3d) 0.00052 + 206 C 7 dyz Ryd( 4d) 0.00041 + 207 C 7 dx2y2 Ryd( 3d) 0.00098 + 208 C 7 dx2y2 Ryd( 4d) 0.00069 + 209 C 7 dz2 Ryd( 3d) 0.00057 + 210 C 7 dz2 Ryd( 4d) 0.00012 + 211 C 7 f(0) Ryd( 4f) 0.00016 + 212 C 7 f(C1) Ryd( 4f) 0.00017 + 213 C 7 f(S1) Ryd( 4f) 0.00010 + 214 C 7 f(C2) Ryd( 4f) 0.00012 + 215 C 7 f(S2) Ryd( 4f) 0.00015 + 216 C 7 f(C3) Ryd( 4f) 0.00006 + 217 C 7 f(S3) Ryd( 4f) 0.00009 + + 218 C 8 S Cor( 1S) 1.99898 + 219 C 8 S Val( 2S) 0.94642 + 220 C 8 S Ryd( 3S) 0.00132 + 221 C 8 S Ryd( 4S) 0.00013 + 222 C 8 S Ryd( 5S) 0.00000 + 223 C 8 px Val( 2p) 1.11237 + 224 C 8 px Ryd( 3p) 0.00639 + 225 C 8 px Ryd( 4p) 0.00027 + 226 C 8 py Val( 2p) 1.05872 + 227 C 8 py Ryd( 3p) 0.00335 + 228 C 8 py Ryd( 4p) 0.00032 + 229 C 8 pz Val( 2p) 1.05661 + 230 C 8 pz Ryd( 3p) 0.00170 + 231 C 8 pz Ryd( 4p) 0.00043 + 232 C 8 dxy Ryd( 3d) 0.00163 + 233 C 8 dxy Ryd( 4d) 0.00049 + 234 C 8 dxz Ryd( 3d) 0.00155 + 235 C 8 dxz Ryd( 4d) 0.00028 + 236 C 8 dyz Ryd( 3d) 0.00073 + 237 C 8 dyz Ryd( 4d) 0.00029 + 238 C 8 dx2y2 Ryd( 3d) 0.00131 + 239 C 8 dx2y2 Ryd( 4d) 0.00071 + 240 C 8 dz2 Ryd( 4d) 0.00038 + 241 C 8 dz2 Ryd( 3d) 0.00041 + 242 C 8 f(0) Ryd( 4f) 0.00011 + 243 C 8 f(C1) Ryd( 4f) 0.00007 + 244 C 8 f(S1) Ryd( 4f) 0.00021 + 245 C 8 f(C2) Ryd( 4f) 0.00016 + 246 C 8 f(S2) Ryd( 4f) 0.00014 + 247 C 8 f(C3) Ryd( 4f) 0.00006 + 248 C 8 f(S3) Ryd( 4f) 0.00007 + + 249 C 9 S Cor( 1S) 1.99907 + 250 C 9 S Val( 2S) 0.97325 + 251 C 9 S Ryd( 3S) 0.00129 + 252 C 9 S Ryd( 4S) 0.00016 + 253 C 9 S Ryd( 5S) 0.00000 + 254 C 9 px Val( 2p) 1.09337 + 255 C 9 px Ryd( 3p) 0.00309 + 256 C 9 px Ryd( 4p) 0.00032 + 257 C 9 py Val( 2p) 1.04708 + 258 C 9 py Ryd( 3p) 0.00257 + 259 C 9 py Ryd( 4p) 0.00040 + 260 C 9 pz Val( 2p) 1.04890 + 261 C 9 pz Ryd( 3p) 0.00262 + 262 C 9 pz Ryd( 4p) 0.00046 + 263 C 9 dxy Ryd( 3d) 0.00080 + 264 C 9 dxy Ryd( 4d) 0.00047 + 265 C 9 dxz Ryd( 3d) 0.00085 + 266 C 9 dxz Ryd( 4d) 0.00041 + 267 C 9 dyz Ryd( 3d) 0.00110 + 268 C 9 dyz Ryd( 4d) 0.00015 + 269 C 9 dx2y2 Ryd( 3d) 0.00178 + 270 C 9 dx2y2 Ryd( 4d) 0.00019 + 271 C 9 dz2 Ryd( 3d) 0.00057 + 272 C 9 dz2 Ryd( 4d) 0.00015 + 273 C 9 f(0) Ryd( 4f) 0.00008 + 274 C 9 f(C1) Ryd( 4f) 0.00006 + 275 C 9 f(S1) Ryd( 4f) 0.00018 + 276 C 9 f(C2) Ryd( 4f) 0.00015 + 277 C 9 f(S2) Ryd( 4f) 0.00015 + 278 C 9 f(C3) Ryd( 4f) 0.00006 + 279 C 9 f(S3) Ryd( 4f) 0.00009 + + 280 C 10 S Cor( 1S) 1.99911 + 281 C 10 S Val( 2S) 0.97446 + 282 C 10 S Ryd( 3S) 0.00098 + 283 C 10 S Ryd( 4S) 0.00015 + 284 C 10 S Ryd( 5S) 0.00000 + 285 C 10 px Val( 2p) 1.04828 + 286 C 10 px Ryd( 3p) 0.00277 + 287 C 10 px Ryd( 4p) 0.00014 + 288 C 10 py Val( 2p) 1.08948 + 289 C 10 py Ryd( 3p) 0.00297 + 290 C 10 py Ryd( 4p) 0.00051 + 291 C 10 pz Val( 2p) 1.05903 + 292 C 10 pz Ryd( 3p) 0.00239 + 293 C 10 pz Ryd( 4p) 0.00056 + 294 C 10 dxy Ryd( 3d) 0.00157 + 295 C 10 dxy Ryd( 4d) 0.00027 + 296 C 10 dxz Ryd( 3d) 0.00130 + 297 C 10 dxz Ryd( 4d) 0.00029 + 298 C 10 dyz Ryd( 3d) 0.00111 + 299 C 10 dyz Ryd( 4d) 0.00019 + 300 C 10 dx2y2 Ryd( 3d) 0.00086 + 301 C 10 dx2y2 Ryd( 4d) 0.00039 + 302 C 10 dz2 Ryd( 3d) 0.00058 + 303 C 10 dz2 Ryd( 4d) 0.00014 + 304 C 10 f(0) Ryd( 4f) 0.00009 + 305 C 10 f(C1) Ryd( 4f) 0.00010 + 306 C 10 f(S1) Ryd( 4f) 0.00019 + 307 C 10 f(C2) Ryd( 4f) 0.00018 + 308 C 10 f(S2) Ryd( 4f) 0.00014 + 309 C 10 f(C3) Ryd( 4f) 0.00006 + 310 C 10 f(S3) Ryd( 4f) 0.00010 + + 311 C 11 S Cor( 1S) 1.99906 + 312 C 11 S Val( 2S) 0.90952 + 313 C 11 S Ryd( 3S) 0.00067 + 314 C 11 S Ryd( 4S) 0.00014 + 315 C 11 S Ryd( 5S) 0.00000 + 316 C 11 px Val( 2p) 1.04631 + 317 C 11 px Ryd( 3p) 0.00564 + 318 C 11 px Ryd( 4p) 0.00043 + 319 C 11 py Val( 2p) 1.04017 + 320 C 11 py Ryd( 3p) 0.00453 + 321 C 11 py Ryd( 4p) 0.00039 + 322 C 11 pz Val( 2p) 1.03069 + 323 C 11 pz Ryd( 3p) 0.00182 + 324 C 11 pz Ryd( 4p) 0.00038 + 325 C 11 dxy Ryd( 3d) 0.00107 + 326 C 11 dxy Ryd( 4d) 0.00055 + 327 C 11 dxz Ryd( 3d) 0.00071 + 328 C 11 dxz Ryd( 4d) 0.00037 + 329 C 11 dyz Ryd( 3d) 0.00065 + 330 C 11 dyz Ryd( 4d) 0.00022 + 331 C 11 dx2y2 Ryd( 3d) 0.00082 + 332 C 11 dx2y2 Ryd( 4d) 0.00062 + 333 C 11 dz2 Ryd( 4d) 0.00031 + 334 C 11 dz2 Ryd( 3d) 0.00047 + 335 C 11 f(0) Ryd( 4f) 0.00004 + 336 C 11 f(C1) Ryd( 4f) 0.00005 + 337 C 11 f(S1) Ryd( 4f) 0.00010 + 338 C 11 f(C2) Ryd( 4f) 0.00009 + 339 C 11 f(S2) Ryd( 4f) 0.00008 + 340 C 11 f(C3) Ryd( 4f) 0.00008 + 341 C 11 f(S3) Ryd( 4f) 0.00009 + + 342 C 12 S Cor( 1S) 1.99906 + 343 C 12 S Val( 2S) 0.90955 + 344 C 12 S Ryd( 3S) 0.00078 + 345 C 12 S Ryd( 4S) 0.00011 + 346 C 12 S Ryd( 5S) 0.00000 + 347 C 12 px Val( 2p) 1.04826 + 348 C 12 px Ryd( 3p) 0.00646 + 349 C 12 px Ryd( 4p) 0.00046 + 350 C 12 py Val( 2p) 1.07031 + 351 C 12 py Ryd( 3p) 0.00369 + 352 C 12 py Ryd( 4p) 0.00058 + 353 C 12 pz Val( 2p) 1.00329 + 354 C 12 pz Ryd( 3p) 0.00258 + 355 C 12 pz Ryd( 4p) 0.00010 + 356 C 12 dxy Ryd( 3d) 0.00149 + 357 C 12 dxy Ryd( 4d) 0.00060 + 358 C 12 dxz Ryd( 3d) 0.00034 + 359 C 12 dxz Ryd( 4d) 0.00029 + 360 C 12 dyz Ryd( 4d) 0.00011 + 361 C 12 dyz Ryd( 3d) 0.00038 + 362 C 12 dx2y2 Ryd( 3d) 0.00149 + 363 C 12 dx2y2 Ryd( 4d) 0.00068 + 364 C 12 dz2 Ryd( 3d) 0.00052 + 365 C 12 dz2 Ryd( 4d) 0.00023 + 366 C 12 f(0) Ryd( 4f) 0.00014 + 367 C 12 f(C1) Ryd( 4f) 0.00009 + 368 C 12 f(S1) Ryd( 4f) 0.00007 + 369 C 12 f(C2) Ryd( 4f) 0.00003 + 370 C 12 f(S2) Ryd( 4f) 0.00003 + 371 C 12 f(C3) Ryd( 4f) 0.00009 + 372 C 12 f(S3) Ryd( 4f) 0.00009 + + 373 C 13 S Cor( 1S) 1.99912 + 374 C 13 S Val( 2S) 0.97519 + 375 C 13 S Ryd( 3S) 0.00100 + 376 C 13 S Ryd( 4S) 0.00014 + 377 C 13 S Ryd( 5S) 0.00000 + 378 C 13 px Val( 2p) 1.04836 + 379 C 13 px Ryd( 3p) 0.00293 + 380 C 13 px Ryd( 4p) 0.00021 + 381 C 13 py Val( 2p) 1.14636 + 382 C 13 py Ryd( 3p) 0.00448 + 383 C 13 py Ryd( 4p) 0.00022 + 384 C 13 pz Val( 2p) 1.00353 + 385 C 13 pz Ryd( 3p) 0.00148 + 386 C 13 pz Ryd( 4p) 0.00037 + 387 C 13 dxy Ryd( 3d) 0.00246 + 388 C 13 dxy Ryd( 4d) 0.00059 + 389 C 13 dxz Ryd( 4d) 0.00025 + 390 C 13 dxz Ryd( 3d) 0.00026 + 391 C 13 dyz Ryd( 3d) 0.00041 + 392 C 13 dyz Ryd( 4d) 0.00012 + 393 C 13 dx2y2 Ryd( 3d) 0.00112 + 394 C 13 dx2y2 Ryd( 4d) 0.00067 + 395 C 13 dz2 Ryd( 3d) 0.00094 + 396 C 13 dz2 Ryd( 4d) 0.00006 + 397 C 13 f(0) Ryd( 4f) 0.00029 + 398 C 13 f(C1) Ryd( 4f) 0.00013 + 399 C 13 f(S1) Ryd( 4f) 0.00024 + 400 C 13 f(C2) Ryd( 4f) 0.00005 + 401 C 13 f(S2) Ryd( 4f) 0.00004 + 402 C 13 f(C3) Ryd( 4f) 0.00010 + 403 C 13 f(S3) Ryd( 4f) 0.00013 + + 404 C 14 S Cor( 1S) 1.99920 + 405 C 14 S Val( 2S) 0.97819 + 406 C 14 S Ryd( 3S) 0.00094 + 407 C 14 S Ryd( 4S) 0.00012 + 408 C 14 S Ryd( 5S) 0.00000 + 409 C 14 px Val( 2p) 1.10186 + 410 C 14 px Ryd( 3p) 0.00422 + 411 C 14 px Ryd( 4p) 0.00027 + 412 C 14 py Val( 2p) 1.10150 + 413 C 14 py Ryd( 3p) 0.00435 + 414 C 14 py Ryd( 4p) 0.00020 + 415 C 14 pz Val( 2p) 1.00120 + 416 C 14 pz Ryd( 3p) 0.00149 + 417 C 14 pz Ryd( 4p) 0.00039 + 418 C 14 dxy Ryd( 3d) 0.00118 + 419 C 14 dxy Ryd( 4d) 0.00082 + 420 C 14 dxz Ryd( 3d) 0.00026 + 421 C 14 dxz Ryd( 4d) 0.00022 + 422 C 14 dyz Ryd( 3d) 0.00030 + 423 C 14 dyz Ryd( 4d) 0.00018 + 424 C 14 dx2y2 Ryd( 3d) 0.00222 + 425 C 14 dx2y2 Ryd( 4d) 0.00051 + 426 C 14 dz2 Ryd( 3d) 0.00075 + 427 C 14 dz2 Ryd( 4d) 0.00009 + 428 C 14 f(0) Ryd( 4f) 0.00026 + 429 C 14 f(C1) Ryd( 4f) 0.00015 + 430 C 14 f(S1) Ryd( 4f) 0.00017 + 431 C 14 f(C2) Ryd( 4f) 0.00002 + 432 C 14 f(S2) Ryd( 4f) 0.00004 + 433 C 14 f(C3) Ryd( 4f) 0.00009 + 434 C 14 f(S3) Ryd( 4f) 0.00008 + + 435 C 15 S Cor( 1S) 1.99918 + 436 C 15 S Val( 2S) 0.97780 + 437 C 15 S Ryd( 3S) 0.00091 + 438 C 15 S Ryd( 4S) 0.00012 + 439 C 15 S Ryd( 5S) 0.00000 + 440 C 15 px Val( 2p) 1.15805 + 441 C 15 px Ryd( 3p) 0.00479 + 442 C 15 px Ryd( 4p) 0.00019 + 443 C 15 py Val( 2p) 1.05359 + 444 C 15 py Ryd( 3p) 0.00383 + 445 C 15 py Ryd( 4p) 0.00033 + 446 C 15 pz Val( 2p) 1.00134 + 447 C 15 pz Ryd( 3p) 0.00166 + 448 C 15 pz Ryd( 4p) 0.00045 + 449 C 15 dxy Ryd( 3d) 0.00180 + 450 C 15 dxy Ryd( 4d) 0.00060 + 451 C 15 dxz Ryd( 3d) 0.00038 + 452 C 15 dxz Ryd( 4d) 0.00014 + 453 C 15 dyz Ryd( 3d) 0.00024 + 454 C 15 dyz Ryd( 4d) 0.00022 + 455 C 15 dx2y2 Ryd( 3d) 0.00133 + 456 C 15 dx2y2 Ryd( 4d) 0.00071 + 457 C 15 dz2 Ryd( 3d) 0.00076 + 458 C 15 dz2 Ryd( 4d) 0.00012 + 459 C 15 f(0) Ryd( 4f) 0.00022 + 460 C 15 f(C1) Ryd( 4f) 0.00020 + 461 C 15 f(S1) Ryd( 4f) 0.00015 + 462 C 15 f(C2) Ryd( 4f) 0.00003 + 463 C 15 f(S2) Ryd( 4f) 0.00003 + 464 C 15 f(C3) Ryd( 4f) 0.00009 + 465 C 15 f(S3) Ryd( 4f) 0.00009 + + 466 C 16 S Cor( 1S) 1.99920 + 467 C 16 S Val( 2S) 0.97813 + 468 C 16 S Ryd( 3S) 0.00094 + 469 C 16 S Ryd( 4S) 0.00012 + 470 C 16 S Ryd( 5S) 0.00000 + 471 C 16 px Val( 2p) 1.05228 + 472 C 16 px Ryd( 3p) 0.00385 + 473 C 16 px Ryd( 4p) 0.00030 + 474 C 16 py Val( 2p) 1.15246 + 475 C 16 py Ryd( 3p) 0.00472 + 476 C 16 py Ryd( 4p) 0.00017 + 477 C 16 pz Val( 2p) 1.00015 + 478 C 16 pz Ryd( 3p) 0.00149 + 479 C 16 pz Ryd( 4p) 0.00038 + 480 C 16 dxy Ryd( 3d) 0.00189 + 481 C 16 dxy Ryd( 4d) 0.00059 + 482 C 16 dxz Ryd( 4d) 0.00019 + 483 C 16 dxz Ryd( 3d) 0.00024 + 484 C 16 dyz Ryd( 3d) 0.00039 + 485 C 16 dyz Ryd( 4d) 0.00016 + 486 C 16 dx2y2 Ryd( 3d) 0.00150 + 487 C 16 dx2y2 Ryd( 4d) 0.00074 + 488 C 16 dz2 Ryd( 3d) 0.00074 + 489 C 16 dz2 Ryd( 4d) 0.00009 + 490 C 16 f(0) Ryd( 4f) 0.00025 + 491 C 16 f(C1) Ryd( 4f) 0.00013 + 492 C 16 f(S1) Ryd( 4f) 0.00020 + 493 C 16 f(C2) Ryd( 4f) 0.00004 + 494 C 16 f(S2) Ryd( 4f) 0.00002 + 495 C 16 f(C3) Ryd( 4f) 0.00008 + 496 C 16 f(S3) Ryd( 4f) 0.00009 + + 497 C 17 S Cor( 1S) 1.99912 + 498 C 17 S Val( 2S) 0.97502 + 499 C 17 S Ryd( 3S) 0.00100 + 500 C 17 S Ryd( 4S) 0.00014 + 501 C 17 S Ryd( 5S) 0.00000 + 502 C 17 px Val( 2p) 1.10350 + 503 C 17 px Ryd( 3p) 0.00364 + 504 C 17 px Ryd( 4p) 0.00015 + 505 C 17 py Val( 2p) 1.09000 + 506 C 17 py Ryd( 3p) 0.00374 + 507 C 17 py Ryd( 4p) 0.00026 + 508 C 17 pz Val( 2p) 1.00529 + 509 C 17 pz Ryd( 3p) 0.00147 + 510 C 17 pz Ryd( 4p) 0.00036 + 511 C 17 dxy Ryd( 3d) 0.00128 + 512 C 17 dxy Ryd( 4d) 0.00083 + 513 C 17 dxz Ryd( 4d) 0.00023 + 514 C 17 dxz Ryd( 3d) 0.00025 + 515 C 17 dyz Ryd( 3d) 0.00041 + 516 C 17 dyz Ryd( 4d) 0.00014 + 517 C 17 dx2y2 Ryd( 3d) 0.00233 + 518 C 17 dx2y2 Ryd( 4d) 0.00043 + 519 C 17 dz2 Ryd( 3d) 0.00096 + 520 C 17 dz2 Ryd( 4d) 0.00005 + 521 C 17 f(0) Ryd( 4f) 0.00030 + 522 C 17 f(C1) Ryd( 4f) 0.00014 + 523 C 17 f(S1) Ryd( 4f) 0.00021 + 524 C 17 f(C2) Ryd( 4f) 0.00003 + 525 C 17 f(S2) Ryd( 4f) 0.00006 + 526 C 17 f(C3) Ryd( 4f) 0.00013 + 527 C 17 f(S3) Ryd( 4f) 0.00010 + + 528 C 18 S Cor( 1S) 1.99913 + 529 C 18 S Val( 2S) 0.97597 + 530 C 18 S Ryd( 3S) 0.00083 + 531 C 18 S Ryd( 4S) 0.00012 + 532 C 18 S Ryd( 5S) 0.00000 + 533 C 18 px Val( 2p) 1.09648 + 534 C 18 px Ryd( 3p) 0.00349 + 535 C 18 px Ryd( 4p) 0.00018 + 536 C 18 py Val( 2p) 1.04503 + 537 C 18 py Ryd( 3p) 0.00267 + 538 C 18 py Ryd( 4p) 0.00034 + 539 C 18 pz Val( 2p) 1.05311 + 540 C 18 pz Ryd( 3p) 0.00242 + 541 C 18 pz Ryd( 4p) 0.00035 + 542 C 18 dxy Ryd( 3d) 0.00086 + 543 C 18 dxy Ryd( 4d) 0.00052 + 544 C 18 dxz Ryd( 3d) 0.00073 + 545 C 18 dxz Ryd( 4d) 0.00052 + 546 C 18 dyz Ryd( 3d) 0.00141 + 547 C 18 dyz Ryd( 4d) 0.00015 + 548 C 18 dx2y2 Ryd( 3d) 0.00154 + 549 C 18 dx2y2 Ryd( 4d) 0.00033 + 550 C 18 dz2 Ryd( 3d) 0.00062 + 551 C 18 dz2 Ryd( 4d) 0.00013 + 552 C 18 f(0) Ryd( 4f) 0.00014 + 553 C 18 f(C1) Ryd( 4f) 0.00005 + 554 C 18 f(S1) Ryd( 4f) 0.00027 + 555 C 18 f(C2) Ryd( 4f) 0.00016 + 556 C 18 f(S2) Ryd( 4f) 0.00016 + 557 C 18 f(C3) Ryd( 4f) 0.00009 + 558 C 18 f(S3) Ryd( 4f) 0.00006 + + 559 C 19 S Cor( 1S) 1.99910 + 560 C 19 S Val( 2S) 0.97186 + 561 C 19 S Ryd( 3S) 0.00083 + 562 C 19 S Ryd( 4S) 0.00009 + 563 C 19 S Ryd( 5S) 0.00000 + 564 C 19 px Val( 2p) 1.04557 + 565 C 19 px Ryd( 3p) 0.00381 + 566 C 19 px Ryd( 4p) 0.00035 + 567 C 19 py Val( 2p) 1.08953 + 568 C 19 py Ryd( 3p) 0.00330 + 569 C 19 py Ryd( 4p) 0.00031 + 570 C 19 pz Val( 2p) 1.04774 + 571 C 19 pz Ryd( 3p) 0.00278 + 572 C 19 pz Ryd( 4p) 0.00035 + 573 C 19 dxy Ryd( 3d) 0.00140 + 574 C 19 dxy Ryd( 4d) 0.00043 + 575 C 19 dxz Ryd( 3d) 0.00095 + 576 C 19 dxz Ryd( 4d) 0.00040 + 577 C 19 dyz Ryd( 3d) 0.00067 + 578 C 19 dyz Ryd( 4d) 0.00031 + 579 C 19 dx2y2 Ryd( 3d) 0.00103 + 580 C 19 dx2y2 Ryd( 4d) 0.00042 + 581 C 19 dz2 Ryd( 3d) 0.00056 + 582 C 19 dz2 Ryd( 4d) 0.00014 + 583 C 19 f(0) Ryd( 4f) 0.00013 + 584 C 19 f(C1) Ryd( 4f) 0.00009 + 585 C 19 f(S1) Ryd( 4f) 0.00017 + 586 C 19 f(C2) Ryd( 4f) 0.00018 + 587 C 19 f(S2) Ryd( 4f) 0.00011 + 588 C 19 f(C3) Ryd( 4f) 0.00008 + 589 C 19 f(S3) Ryd( 4f) 0.00009 + + 590 H 20 S Val( 1S) 0.78272 + 591 H 20 S Ryd( 2S) 0.00141 + 592 H 20 S Ryd( 3S) 0.00023 + 593 H 20 px Ryd( 2p) 0.00022 + 594 H 20 py Ryd( 2p) 0.00011 + 595 H 20 pz Ryd( 2p) 0.00019 + + 596 H 21 S Val( 1S) 0.78836 + 597 H 21 S Ryd( 2S) 0.00046 + 598 H 21 S Ryd( 3S) 0.00018 + 599 H 21 px Ryd( 2p) 0.00011 + 600 H 21 py Ryd( 2p) 0.00038 + 601 H 21 pz Ryd( 2p) 0.00020 + + 602 H 22 S Val( 1S) 0.79041 + 603 H 22 S Ryd( 2S) 0.00035 + 604 H 22 S Ryd( 3S) 0.00018 + 605 H 22 px Ryd( 2p) 0.00031 + 606 H 22 py Ryd( 2p) 0.00026 + 607 H 22 pz Ryd( 2p) 0.00010 + + 608 H 23 S Val( 1S) 0.78927 + 609 H 23 S Ryd( 2S) 0.00035 + 610 H 23 S Ryd( 3S) 0.00020 + 611 H 23 px Ryd( 2p) 0.00036 + 612 H 23 py Ryd( 2p) 0.00012 + 613 H 23 pz Ryd( 2p) 0.00021 + + 614 H 24 S Val( 1S) 0.78448 + 615 H 24 S Ryd( 2S) 0.00056 + 616 H 24 S Ryd( 3S) 0.00021 + 617 H 24 px Ryd( 2p) 0.00009 + 618 H 24 py Ryd( 2p) 0.00039 + 619 H 24 pz Ryd( 2p) 0.00021 + + 620 H 25 S Val( 1S) 0.78128 + 621 H 25 S Ryd( 2S) 0.00137 + 622 H 25 S Ryd( 3S) 0.00023 + 623 H 25 px Ryd( 2p) 0.00016 + 624 H 25 py Ryd( 2p) 0.00015 + 625 H 25 pz Ryd( 2p) 0.00018 + + 626 H 26 S Val( 1S) 0.78690 + 627 H 26 S Ryd( 2S) 0.00102 + 628 H 26 S Ryd( 3S) 0.00017 + 629 H 26 px Ryd( 2p) 0.00013 + 630 H 26 py Ryd( 2p) 0.00022 + 631 H 26 pz Ryd( 2p) 0.00019 + + 632 H 27 S Val( 1S) 0.78733 + 633 H 27 S Ryd( 2S) 0.00050 + 634 H 27 S Ryd( 3S) 0.00014 + 635 H 27 px Ryd( 2p) 0.00015 + 636 H 27 py Ryd( 2p) 0.00044 + 637 H 27 pz Ryd( 2p) 0.00015 + + 638 H 28 S Val( 1S) 0.78917 + 639 H 28 S Ryd( 2S) 0.00038 + 640 H 28 S Ryd( 3S) 0.00018 + 641 H 28 px Ryd( 2p) 0.00027 + 642 H 28 py Ryd( 2p) 0.00026 + 643 H 28 pz Ryd( 2p) 0.00012 + + 644 H 29 S Val( 1S) 0.79016 + 645 H 29 S Ryd( 2S) 0.00036 + 646 H 29 S Ryd( 3S) 0.00017 + 647 H 29 px Ryd( 2p) 0.00045 + 648 H 29 py Ryd( 2p) 0.00010 + 649 H 29 pz Ryd( 2p) 0.00011 + + 650 H 30 S Val( 1S) 0.78934 + 651 H 30 S Ryd( 2S) 0.00038 + 652 H 30 S Ryd( 3S) 0.00018 + 653 H 30 px Ryd( 2p) 0.00011 + 654 H 30 py Ryd( 2p) 0.00043 + 655 H 30 pz Ryd( 2p) 0.00012 + + 656 H 31 S Val( 1S) 0.78801 + 657 H 31 S Ryd( 2S) 0.00049 + 658 H 31 S Ryd( 3S) 0.00014 + 659 H 31 px Ryd( 2p) 0.00030 + 660 H 31 py Ryd( 2p) 0.00029 + 661 H 31 pz Ryd( 2p) 0.00015 + + 662 H 32 S Val( 1S) 0.78624 + 663 H 32 S Ryd( 2S) 0.00047 + 664 H 32 S Ryd( 3S) 0.00015 + 665 H 32 px Ryd( 2p) 0.00028 + 666 H 32 py Ryd( 2p) 0.00021 + 667 H 32 pz Ryd( 2p) 0.00025 + + 668 H 33 S Val( 1S) 0.78338 + 669 H 33 S Ryd( 2S) 0.00050 + 670 H 33 S Ryd( 3S) 0.00022 + 671 H 33 px Ryd( 2p) 0.00011 + 672 H 33 py Ryd( 2p) 0.00031 + 673 H 33 pz Ryd( 2p) 0.00024 + + WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 + 1 low occupancy (<1.9990e) core orbital found on C 2 + 1 low occupancy (<1.9990e) core orbital found on C 8 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 0.22467 1.99877 3.75943 0.01713 5.77533 + C 2 -0.19335 1.99899 4.17122 0.02314 6.19335 + C 3 -0.18628 1.99907 4.16798 0.01923 6.18628 + C 4 -0.20324 1.99920 4.18531 0.01873 6.20324 + C 5 -0.20570 1.99919 4.18714 0.01937 6.20570 + C 6 -0.20341 1.99920 4.18526 0.01895 6.20341 + C 7 -0.17795 1.99909 4.15969 0.01916 6.17795 + C 8 -0.19562 1.99898 4.17411 0.02253 6.19562 + C 9 -0.17983 1.99907 4.16260 0.01816 6.17983 + C 10 -0.18838 1.99911 4.17125 0.01802 6.18838 + C 11 -0.04607 1.99906 4.02670 0.02031 6.04607 + C 12 -0.05191 1.99906 4.03142 0.02143 6.05191 + C 13 -0.19125 1.99912 4.17344 0.01869 6.19125 + C 14 -0.20126 1.99920 4.18275 0.01931 6.20126 + C 15 -0.20933 1.99918 4.19078 0.01936 6.20933 + C 16 -0.20152 1.99920 4.18301 0.01931 6.20152 + C 17 -0.19158 1.99912 4.17381 0.01865 6.19158 + C 18 -0.18787 1.99913 4.17059 0.01815 6.18787 + C 19 -0.17278 1.99910 4.15469 0.01898 6.17278 + H 20 0.21512 0.00000 0.78272 0.00216 0.78488 + H 21 0.21031 0.00000 0.78836 0.00133 0.78969 + H 22 0.20839 0.00000 0.79041 0.00120 0.79161 + H 23 0.20949 0.00000 0.78927 0.00124 0.79051 + H 24 0.21407 0.00000 0.78448 0.00146 0.78593 + H 25 0.21663 0.00000 0.78128 0.00208 0.78337 + H 26 0.21137 0.00000 0.78690 0.00173 0.78863 + H 27 0.21130 0.00000 0.78733 0.00137 0.78870 + H 28 0.20961 0.00000 0.78917 0.00121 0.79039 + H 29 0.20864 0.00000 0.79016 0.00120 0.79136 + H 30 0.20945 0.00000 0.78934 0.00122 0.79055 + H 31 0.21062 0.00000 0.78801 0.00137 0.78938 + H 32 0.21240 0.00000 0.78624 0.00136 0.78760 + H 33 0.21524 0.00000 0.78338 0.00137 0.78476 + ======================================================================= + * Total * 0.00000 37.98282 89.62826 0.38892 128.00000 + + Natural Population + -------------------------------------------------------- + Core 37.98282 ( 99.9548% of 38) + Valence 89.62826 ( 99.5870% of 90) + Natural Minimal Basis 127.61108 ( 99.6962% of 128) + Natural Rydberg Basis 0.38892 ( 0.3038% of 128) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 1.08)2p( 2.68)3p( 0.01)3d( 0.01) + C 2 [core]2S( 0.95)2p( 3.22)3p( 0.01)3d( 0.01) + C 3 [core]2S( 0.97)2p( 3.19)3p( 0.01)3d( 0.01) + C 4 [core]2S( 0.98)2p( 3.21)3p( 0.01) + C 5 [core]2S( 0.98)2p( 3.21)3p( 0.01) + C 6 [core]2S( 0.98)2p( 3.20)3p( 0.01) + C 7 [core]2S( 0.97)2p( 3.19)3p( 0.01) + C 8 [core]2S( 0.95)2p( 3.23)3p( 0.01)3d( 0.01) + C 9 [core]2S( 0.97)2p( 3.19)3p( 0.01)3d( 0.01) + C 10 [core]2S( 0.97)2p( 3.20)3p( 0.01)3d( 0.01) + C 11 [core]2S( 0.91)2p( 3.12)3p( 0.01) + C 12 [core]2S( 0.91)2p( 3.12)3p( 0.01) + C 13 [core]2S( 0.98)2p( 3.20)3p( 0.01)3d( 0.01) + C 14 [core]2S( 0.98)2p( 3.20)3p( 0.01) + C 15 [core]2S( 0.98)2p( 3.21)3p( 0.01) + C 16 [core]2S( 0.98)2p( 3.20)3p( 0.01) + C 17 [core]2S( 0.98)2p( 3.20)3p( 0.01)3d( 0.01) + C 18 [core]2S( 0.98)2p( 3.19)3p( 0.01)3d( 0.01) + C 19 [core]2S( 0.97)2p( 3.18)3p( 0.01) + H 20 1S( 0.78) + H 21 1S( 0.79) + H 22 1S( 0.79) + H 23 1S( 0.79) + H 24 1S( 0.78) + H 25 1S( 0.78) + H 26 1S( 0.79) + H 27 1S( 0.79) + H 28 1S( 0.79) + H 29 1S( 0.79) + H 30 1S( 0.79) + H 31 1S( 0.79) + H 32 1S( 0.79) + H 33 1S( 0.78) + + + *************************************************** + ******* Alpha spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 C 1 S Cor( 1S) 0.99964 -10.10060 + 2 C 1 S Val( 2S) 0.63708 -0.32207 + 3 C 1 S Ryd( 4S) 0.00046 1.81045 + 4 C 1 S Ryd( 3S) 0.00003 1.30631 + 5 C 1 S Ryd( 5S) 0.00000 21.05709 + 6 C 1 px Val( 2p) 0.45841 -0.00486 + 7 C 1 px Ryd( 3p) 0.00129 0.94538 + 8 C 1 px Ryd( 4p) 0.00006 2.95425 + 9 C 1 py Val( 2p) 0.75020 -0.14810 + 10 C 1 py Ryd( 3p) 0.00226 0.64954 + 11 C 1 py Ryd( 4p) 0.00007 2.69157 + 12 C 1 pz Val( 2p) 0.81601 -0.17586 + 13 C 1 pz Ryd( 3p) 0.00204 0.69425 + 14 C 1 pz Ryd( 4p) 0.00008 1.73980 + 15 C 1 dxy Ryd( 3d) 0.00127 1.34730 + 16 C 1 dxy Ryd( 4d) 0.00018 3.57025 + 17 C 1 dxz Ryd( 3d) 0.00010 1.31620 + 18 C 1 dxz Ryd( 4d) 0.00013 3.26293 + 19 C 1 dyz Ryd( 3d) 0.00032 1.19698 + 20 C 1 dyz Ryd( 4d) 0.00005 3.08444 + 21 C 1 dx2y2 Ryd( 3d) 0.00040 1.64817 + 22 C 1 dx2y2 Ryd( 4d) 0.00028 3.53206 + 23 C 1 dz2 Ryd( 3d) 0.00085 1.22612 + 24 C 1 dz2 Ryd( 4d) 0.00003 3.22912 + 25 C 1 f(0) Ryd( 4f) 0.00007 3.24873 + 26 C 1 f(C1) Ryd( 4f) 0.00004 3.44747 + 27 C 1 f(S1) Ryd( 4f) 0.00004 3.14452 + 28 C 1 f(C2) Ryd( 4f) 0.00003 3.40541 + 29 C 1 f(S2) Ryd( 4f) 0.00001 3.55723 + 30 C 1 f(C3) Ryd( 4f) 0.00003 3.93337 + 31 C 1 f(S3) Ryd( 4f) 0.00003 3.93630 + + 32 C 2 S Cor( 1S) 0.99951 -10.03972 + 33 C 2 S Val( 2S) 0.47014 -0.21164 + 34 C 2 S Ryd( 3S) 0.00083 1.38081 + 35 C 2 S Ryd( 4S) 0.00007 1.52012 + 36 C 2 S Ryd( 5S) 0.00000 21.31335 + 37 C 2 px Val( 2p) 0.53888 -0.09451 + 38 C 2 px Ryd( 3p) 0.00306 1.13630 + 39 C 2 px Ryd( 4p) 0.00014 2.26726 + 40 C 2 py Val( 2p) 0.52641 -0.08649 + 41 C 2 py Ryd( 3p) 0.00228 1.09586 + 42 C 2 py Ryd( 4p) 0.00013 2.20463 + 43 C 2 pz Val( 2p) 0.49529 -0.09569 + 44 C 2 pz Ryd( 3p) 0.00087 0.83211 + 45 C 2 pz Ryd( 4p) 0.00021 1.84030 + 46 C 2 dxy Ryd( 3d) 0.00070 1.73544 + 47 C 2 dxy Ryd( 4d) 0.00034 3.56831 + 48 C 2 dxz Ryd( 3d) 0.00066 1.54063 + 49 C 2 dxz Ryd( 4d) 0.00014 3.36818 + 50 C 2 dyz Ryd( 3d) 0.00054 1.60348 + 51 C 2 dyz Ryd( 4d) 0.00020 3.39068 + 52 C 2 dx2y2 Ryd( 3d) 0.00095 1.55510 + 53 C 2 dx2y2 Ryd( 4d) 0.00040 3.47823 + 54 C 2 dz2 Ryd( 3d) 0.00015 1.50262 + 55 C 2 dz2 Ryd( 4d) 0.00019 3.27836 + 56 C 2 f(0) Ryd( 4f) 0.00008 3.56648 + 57 C 2 f(C1) Ryd( 4f) 0.00007 3.57096 + 58 C 2 f(S1) Ryd( 4f) 0.00007 3.55365 + 59 C 2 f(C2) Ryd( 4f) 0.00008 3.87964 + 60 C 2 f(S2) Ryd( 4f) 0.00008 3.74989 + 61 C 2 f(C3) Ryd( 4f) 0.00003 3.98093 + 62 C 2 f(S3) Ryd( 4f) 0.00004 4.00343 + + 63 C 3 S Cor( 1S) 0.99954 -10.02763 + 64 C 3 S Val( 2S) 0.49377 -0.22423 + 65 C 3 S Ryd( 4S) 0.00089 1.43949 + 66 C 3 S Ryd( 3S) 0.00010 1.33890 + 67 C 3 S Ryd( 5S) 0.00000 21.40726 + 68 C 3 px Val( 2p) 0.57413 -0.07707 + 69 C 3 px Ryd( 3p) 0.00198 1.20148 + 70 C 3 px Ryd( 4p) 0.00021 1.84003 + 71 C 3 py Val( 2p) 0.53284 -0.07279 + 72 C 3 py Ryd( 3p) 0.00136 0.95710 + 73 C 3 py Ryd( 4p) 0.00018 2.17509 + 74 C 3 pz Val( 2p) 0.56363 -0.10613 + 75 C 3 pz Ryd( 3p) 0.00133 0.88408 + 76 C 3 pz Ryd( 4p) 0.00029 1.51569 + 77 C 3 dxy Ryd( 3d) 0.00080 1.60396 + 78 C 3 dxy Ryd( 4d) 0.00015 3.43264 + 79 C 3 dxz Ryd( 3d) 0.00041 1.51893 + 80 C 3 dxz Ryd( 4d) 0.00018 3.26577 + 81 C 3 dyz Ryd( 3d) 0.00046 1.48239 + 82 C 3 dyz Ryd( 4d) 0.00015 3.31848 + 83 C 3 dx2y2 Ryd( 3d) 0.00066 1.56082 + 84 C 3 dx2y2 Ryd( 4d) 0.00029 3.39162 + 85 C 3 dz2 Ryd( 3d) 0.00030 1.34971 + 86 C 3 dz2 Ryd( 4d) 0.00006 3.10877 + 87 C 3 f(0) Ryd( 4f) 0.00005 3.52450 + 88 C 3 f(C1) Ryd( 4f) 0.00005 3.37348 + 89 C 3 f(S1) Ryd( 4f) 0.00008 3.55578 + 90 C 3 f(C2) Ryd( 4f) 0.00006 3.77933 + 91 C 3 f(S2) Ryd( 4f) 0.00007 3.65770 + 92 C 3 f(C3) Ryd( 4f) 0.00004 3.82727 + 93 C 3 f(S3) Ryd( 4f) 0.00005 3.90677 + + 94 C 4 S Cor( 1S) 0.99960 -10.02718 + 95 C 4 S Val( 2S) 0.48801 -0.22077 + 96 C 4 S Ryd( 3S) 0.00045 1.09380 + 97 C 4 S Ryd( 4S) 0.00007 1.41989 + 98 C 4 S Ryd( 5S) 0.00000 21.47411 + 99 C 4 px Val( 2p) 0.51322 -0.06594 + 100 C 4 px Ryd( 3p) 0.00172 0.91894 + 101 C 4 px Ryd( 4p) 0.00018 2.08849 + 102 C 4 py Val( 2p) 0.55738 -0.07088 + 103 C 4 py Ryd( 3p) 0.00198 1.05533 + 104 C 4 py Ryd( 4p) 0.00010 1.99152 + 105 C 4 pz Val( 2p) 0.50242 -0.09359 + 106 C 4 pz Ryd( 3p) 0.00115 0.82027 + 107 C 4 pz Ryd( 4p) 0.00016 1.57053 + 108 C 4 dxy Ryd( 3d) 0.00078 1.67803 + 109 C 4 dxy Ryd( 4d) 0.00020 3.18735 + 110 C 4 dxz Ryd( 3d) 0.00049 1.64648 + 111 C 4 dxz Ryd( 4d) 0.00011 3.12554 + 112 C 4 dyz Ryd( 3d) 0.00033 1.66227 + 113 C 4 dyz Ryd( 4d) 0.00021 3.04275 + 114 C 4 dx2y2 Ryd( 3d) 0.00043 1.81809 + 115 C 4 dx2y2 Ryd( 4d) 0.00026 3.25293 + 116 C 4 dz2 Ryd( 3d) 0.00026 1.51738 + 117 C 4 dz2 Ryd( 4d) 0.00009 2.90280 + 118 C 4 f(0) Ryd( 4f) 0.00008 3.50357 + 119 C 4 f(C1) Ryd( 4f) 0.00008 3.56728 + 120 C 4 f(S1) Ryd( 4f) 0.00005 3.32540 + 121 C 4 f(C2) Ryd( 4f) 0.00007 3.75207 + 122 C 4 f(S2) Ryd( 4f) 0.00006 3.64563 + 123 C 4 f(C3) Ryd( 4f) 0.00003 3.80846 + 124 C 4 f(S3) Ryd( 4f) 0.00003 3.90471 + + 125 C 5 S Cor( 1S) 0.99960 -10.02685 + 126 C 5 S Val( 2S) 0.49317 -0.22965 + 127 C 5 S Ryd( 3S) 0.00043 1.09131 + 128 C 5 S Ryd( 4S) 0.00006 1.39829 + 129 C 5 S Ryd( 5S) 0.00000 21.44033 + 130 C 5 px Val( 2p) 0.56466 -0.07386 + 131 C 5 px Ryd( 3p) 0.00207 1.01808 + 132 C 5 px Ryd( 4p) 0.00015 1.99344 + 133 C 5 py Val( 2p) 0.55759 -0.07435 + 134 C 5 py Ryd( 3p) 0.00206 0.98859 + 135 C 5 py Ryd( 4p) 0.00016 1.99362 + 136 C 5 pz Val( 2p) 0.55052 -0.10535 + 137 C 5 pz Ryd( 3p) 0.00143 0.75965 + 138 C 5 pz Ryd( 4p) 0.00024 1.59008 + 139 C 5 dxy Ryd( 3d) 0.00038 1.76561 + 140 C 5 dxy Ryd( 4d) 0.00034 3.32531 + 141 C 5 dxz Ryd( 3d) 0.00048 1.52412 + 142 C 5 dxz Ryd( 4d) 0.00011 3.14680 + 143 C 5 dyz Ryd( 3d) 0.00049 1.56045 + 144 C 5 dyz Ryd( 4d) 0.00011 3.19504 + 145 C 5 dx2y2 Ryd( 3d) 0.00075 1.54679 + 146 C 5 dx2y2 Ryd( 4d) 0.00021 3.13905 + 147 C 5 dz2 Ryd( 3d) 0.00013 1.49122 + 148 C 5 dz2 Ryd( 4d) 0.00015 3.02559 + 149 C 5 f(0) Ryd( 4f) 0.00004 3.48680 + 150 C 5 f(C1) Ryd( 4f) 0.00008 3.50590 + 151 C 5 f(S1) Ryd( 4f) 0.00008 3.50412 + 152 C 5 f(C2) Ryd( 4f) 0.00009 3.83471 + 153 C 5 f(S2) Ryd( 4f) 0.00006 3.55436 + 154 C 5 f(C3) Ryd( 4f) 0.00003 3.73150 + 155 C 5 f(S3) Ryd( 4f) 0.00003 3.83823 + + 156 C 6 S Cor( 1S) 0.99960 -10.02628 + 157 C 6 S Val( 2S) 0.48822 -0.22062 + 158 C 6 S Ryd( 3S) 0.00043 1.10891 + 159 C 6 S Ryd( 4S) 0.00005 1.48479 + 160 C 6 S Ryd( 5S) 0.00000 21.37860 + 161 C 6 px Val( 2p) 0.55361 -0.06830 + 162 C 6 px Ryd( 3p) 0.00200 1.07049 + 163 C 6 px Ryd( 4p) 0.00010 1.97006 + 164 C 6 py Val( 2p) 0.51429 -0.06567 + 165 C 6 py Ryd( 3p) 0.00169 0.94847 + 166 C 6 py Ryd( 4p) 0.00017 2.01944 + 167 C 6 pz Val( 2p) 0.50303 -0.09325 + 168 C 6 pz Ryd( 3p) 0.00113 0.85067 + 169 C 6 pz Ryd( 4p) 0.00015 1.52264 + 170 C 6 dxy Ryd( 3d) 0.00069 1.61049 + 171 C 6 dxy Ryd( 4d) 0.00024 3.35636 + 172 C 6 dxz Ryd( 3d) 0.00033 1.52250 + 173 C 6 dxz Ryd( 4d) 0.00021 3.17343 + 174 C 6 dyz Ryd( 3d) 0.00048 1.50552 + 175 C 6 dyz Ryd( 4d) 0.00014 3.22992 + 176 C 6 dx2y2 Ryd( 3d) 0.00056 1.63833 + 177 C 6 dx2y2 Ryd( 4d) 0.00029 3.33287 + 178 C 6 dz2 Ryd( 3d) 0.00026 1.37524 + 179 C 6 dz2 Ryd( 4d) 0.00009 3.04611 + 180 C 6 f(0) Ryd( 4f) 0.00008 3.49545 + 181 C 6 f(C1) Ryd( 4f) 0.00005 3.34641 + 182 C 6 f(S1) Ryd( 4f) 0.00007 3.53602 + 183 C 6 f(C2) Ryd( 4f) 0.00005 3.76428 + 184 C 6 f(S2) Ryd( 4f) 0.00007 3.62980 + 185 C 6 f(C3) Ryd( 4f) 0.00003 3.82138 + 186 C 6 f(S3) Ryd( 4f) 0.00005 3.90272 + + 187 C 7 S Cor( 1S) 0.99955 -10.02575 + 188 C 7 S Val( 2S) 0.49221 -0.22181 + 189 C 7 S Ryd( 3S) 0.00050 1.26393 + 190 C 7 S Ryd( 4S) 0.00006 1.43488 + 191 C 7 S Ryd( 5S) 0.00000 21.38601 + 192 C 7 px Val( 2p) 0.53112 -0.07012 + 193 C 7 px Ryd( 3p) 0.00192 0.95410 + 194 C 7 px Ryd( 4p) 0.00021 2.21926 + 195 C 7 py Val( 2p) 0.57732 -0.07628 + 196 C 7 py Ryd( 3p) 0.00222 1.08276 + 197 C 7 py Ryd( 4p) 0.00014 2.11300 + 198 C 7 pz Val( 2p) 0.55344 -0.10389 + 199 C 7 pz Ryd( 3p) 0.00145 0.81018 + 200 C 7 pz Ryd( 4p) 0.00021 1.64163 + 201 C 7 dxy Ryd( 3d) 0.00082 1.59251 + 202 C 7 dxy Ryd( 4d) 0.00014 3.32713 + 203 C 7 dxz Ryd( 3d) 0.00041 1.52881 + 204 C 7 dxz Ryd( 4d) 0.00013 3.25281 + 205 C 7 dyz Ryd( 3d) 0.00026 1.56533 + 206 C 7 dyz Ryd( 4d) 0.00021 3.15846 + 207 C 7 dx2y2 Ryd( 3d) 0.00051 1.67988 + 208 C 7 dx2y2 Ryd( 4d) 0.00035 3.35253 + 209 C 7 dz2 Ryd( 3d) 0.00029 1.40853 + 210 C 7 dz2 Ryd( 4d) 0.00006 3.05977 + 211 C 7 f(0) Ryd( 4f) 0.00007 3.51404 + 212 C 7 f(C1) Ryd( 4f) 0.00009 3.56709 + 213 C 7 f(S1) Ryd( 4f) 0.00005 3.34478 + 214 C 7 f(C2) Ryd( 4f) 0.00006 3.78866 + 215 C 7 f(S2) Ryd( 4f) 0.00007 3.63641 + 216 C 7 f(C3) Ryd( 4f) 0.00003 3.83846 + 217 C 7 f(S3) Ryd( 4f) 0.00005 3.91710 + + 218 C 8 S Cor( 1S) 0.99951 -10.03829 + 219 C 8 S Val( 2S) 0.46922 -0.20923 + 220 C 8 S Ryd( 3S) 0.00079 1.40095 + 221 C 8 S Ryd( 4S) 0.00007 1.49462 + 222 C 8 S Ryd( 5S) 0.00000 21.32229 + 223 C 8 px Val( 2p) 0.54926 -0.09653 + 224 C 8 px Ryd( 3p) 0.00339 1.21641 + 225 C 8 px Ryd( 4p) 0.00013 2.29530 + 226 C 8 py Val( 2p) 0.51065 -0.08766 + 227 C 8 py Ryd( 3p) 0.00169 0.97549 + 228 C 8 py Ryd( 4p) 0.00017 2.13381 + 229 C 8 pz Val( 2p) 0.50257 -0.09133 + 230 C 8 pz Ryd( 3p) 0.00098 0.85242 + 231 C 8 pz Ryd( 4p) 0.00021 1.99362 + 232 C 8 dxy Ryd( 3d) 0.00077 1.64560 + 233 C 8 dxy Ryd( 4d) 0.00028 3.45298 + 234 C 8 dxz Ryd( 3d) 0.00094 1.53382 + 235 C 8 dxz Ryd( 4d) 0.00017 3.32991 + 236 C 8 dyz Ryd( 3d) 0.00039 1.77662 + 237 C 8 dyz Ryd( 4d) 0.00016 3.52167 + 238 C 8 dx2y2 Ryd( 3d) 0.00066 1.69616 + 239 C 8 dx2y2 Ryd( 4d) 0.00041 3.49047 + 240 C 8 dz2 Ryd( 3d) 0.00016 1.52596 + 241 C 8 dz2 Ryd( 4d) 0.00022 3.24161 + 242 C 8 f(0) Ryd( 4f) 0.00006 3.59750 + 243 C 8 f(C1) Ryd( 4f) 0.00003 3.67396 + 244 C 8 f(S1) Ryd( 4f) 0.00010 3.56650 + 245 C 8 f(C2) Ryd( 4f) 0.00008 3.82711 + 246 C 8 f(S2) Ryd( 4f) 0.00007 3.90314 + 247 C 8 f(C3) Ryd( 4f) 0.00003 3.90423 + 248 C 8 f(S3) Ryd( 4f) 0.00003 3.92037 + + 249 C 9 S Cor( 1S) 0.99955 -10.02819 + 250 C 9 S Val( 2S) 0.49297 -0.22258 + 251 C 9 S Ryd( 4S) 0.00078 1.48933 + 252 C 9 S Ryd( 3S) 0.00008 1.33257 + 253 C 9 S Ryd( 5S) 0.00000 21.42190 + 254 C 9 px Val( 2p) 0.55191 -0.06376 + 255 C 9 px Ryd( 3p) 0.00172 1.21185 + 256 C 9 px Ryd( 4p) 0.00016 2.16728 + 257 C 9 py Val( 2p) 0.55358 -0.09033 + 258 C 9 py Ryd( 3p) 0.00134 0.89611 + 259 C 9 py Ryd( 4p) 0.00022 1.89009 + 260 C 9 pz Val( 2p) 0.56257 -0.09947 + 261 C 9 pz Ryd( 3p) 0.00143 0.89212 + 262 C 9 pz Ryd( 4p) 0.00026 1.66259 + 263 C 9 dxy Ryd( 3d) 0.00044 1.74294 + 264 C 9 dxy Ryd( 4d) 0.00024 3.36376 + 265 C 9 dxz Ryd( 3d) 0.00043 1.66241 + 266 C 9 dxz Ryd( 4d) 0.00021 3.22209 + 267 C 9 dyz Ryd( 3d) 0.00054 1.65693 + 268 C 9 dyz Ryd( 4d) 0.00008 3.31817 + 269 C 9 dx2y2 Ryd( 3d) 0.00094 1.61543 + 270 C 9 dx2y2 Ryd( 4d) 0.00009 3.27969 + 271 C 9 dz2 Ryd( 3d) 0.00031 1.46657 + 272 C 9 dz2 Ryd( 4d) 0.00007 3.00260 + 273 C 9 f(0) Ryd( 4f) 0.00004 3.54489 + 274 C 9 f(C1) Ryd( 4f) 0.00003 3.55994 + 275 C 9 f(S1) Ryd( 4f) 0.00009 3.49944 + 276 C 9 f(C2) Ryd( 4f) 0.00008 3.69603 + 277 C 9 f(S2) Ryd( 4f) 0.00007 3.81608 + 278 C 9 f(C3) Ryd( 4f) 0.00003 3.81793 + 279 C 9 f(S3) Ryd( 4f) 0.00004 3.80544 + + 280 C 10 S Cor( 1S) 0.99956 -10.02808 + 281 C 10 S Val( 2S) 0.48541 -0.21450 + 282 C 10 S Ryd( 4S) 0.00050 1.46795 + 283 C 10 S Ryd( 3S) 0.00008 1.38334 + 284 C 10 S Ryd( 5S) 0.00000 21.41161 + 285 C 10 px Val( 2p) 0.52262 -0.05770 + 286 C 10 px Ryd( 3p) 0.00142 1.11398 + 287 C 10 px Ryd( 4p) 0.00007 2.40000 + 288 C 10 py Val( 2p) 0.53164 -0.08245 + 289 C 10 py Ryd( 3p) 0.00145 0.96851 + 290 C 10 py Ryd( 4p) 0.00025 1.68167 + 291 C 10 pz Val( 2p) 0.51365 -0.08675 + 292 C 10 pz Ryd( 3p) 0.00118 0.88083 + 293 C 10 pz Ryd( 4p) 0.00027 1.70476 + 294 C 10 dxy Ryd( 3d) 0.00080 1.63607 + 295 C 10 dxy Ryd( 4d) 0.00014 3.23388 + 296 C 10 dxz Ryd( 3d) 0.00066 1.61353 + 297 C 10 dxz Ryd( 4d) 0.00015 3.23886 + 298 C 10 dyz Ryd( 3d) 0.00057 1.74691 + 299 C 10 dyz Ryd( 4d) 0.00010 3.30149 + 300 C 10 dx2y2 Ryd( 3d) 0.00042 1.80601 + 301 C 10 dx2y2 Ryd( 4d) 0.00020 3.41655 + 302 C 10 dz2 Ryd( 3d) 0.00029 1.51798 + 303 C 10 dz2 Ryd( 4d) 0.00007 3.00547 + 304 C 10 f(0) Ryd( 4f) 0.00005 3.56189 + 305 C 10 f(C1) Ryd( 4f) 0.00005 3.64668 + 306 C 10 f(S1) Ryd( 4f) 0.00009 3.39558 + 307 C 10 f(C2) Ryd( 4f) 0.00009 3.72609 + 308 C 10 f(S2) Ryd( 4f) 0.00007 3.77563 + 309 C 10 f(C3) Ryd( 4f) 0.00003 3.82827 + 310 C 10 f(S3) Ryd( 4f) 0.00005 3.82210 + + 311 C 11 S Cor( 1S) 0.99953 -10.03211 + 312 C 11 S Val( 2S) 0.45798 -0.19571 + 313 C 11 S Ryd( 3S) 0.00033 1.47522 + 314 C 11 S Ryd( 4S) 0.00007 1.68221 + 315 C 11 S Ryd( 5S) 0.00000 21.25136 + 316 C 11 px Val( 2p) 0.52619 -0.05477 + 317 C 11 px Ryd( 3p) 0.00281 1.23357 + 318 C 11 px Ryd( 4p) 0.00022 1.83768 + 319 C 11 py Val( 2p) 0.54724 -0.08735 + 320 C 11 py Ryd( 3p) 0.00238 1.00455 + 321 C 11 py Ryd( 4p) 0.00019 1.45948 + 322 C 11 pz Val( 2p) 0.55115 -0.09759 + 323 C 11 pz Ryd( 3p) 0.00100 0.87796 + 324 C 11 pz Ryd( 4p) 0.00019 1.36071 + 325 C 11 dxy Ryd( 3d) 0.00053 1.86393 + 326 C 11 dxy Ryd( 4d) 0.00027 3.55228 + 327 C 11 dxz Ryd( 3d) 0.00036 1.59733 + 328 C 11 dxz Ryd( 4d) 0.00018 3.47896 + 329 C 11 dyz Ryd( 3d) 0.00032 1.73123 + 330 C 11 dyz Ryd( 4d) 0.00010 3.52283 + 331 C 11 dx2y2 Ryd( 3d) 0.00040 2.07248 + 332 C 11 dx2y2 Ryd( 4d) 0.00030 3.57674 + 333 C 11 dz2 Ryd( 3d) 0.00015 1.47709 + 334 C 11 dz2 Ryd( 4d) 0.00022 3.47373 + 335 C 11 f(0) Ryd( 4f) 0.00002 3.68349 + 336 C 11 f(C1) Ryd( 4f) 0.00002 3.79652 + 337 C 11 f(S1) Ryd( 4f) 0.00005 3.61201 + 338 C 11 f(C2) Ryd( 4f) 0.00004 3.90031 + 339 C 11 f(S2) Ryd( 4f) 0.00004 3.98693 + 340 C 11 f(C3) Ryd( 4f) 0.00004 4.06263 + 341 C 11 f(S3) Ryd( 4f) 0.00004 4.05772 + + 342 C 12 S Cor( 1S) 0.99953 -10.03074 + 343 C 12 S Val( 2S) 0.45394 -0.18883 + 344 C 12 S Ryd( 3S) 0.00039 1.45863 + 345 C 12 S Ryd( 4S) 0.00005 1.70559 + 346 C 12 S Ryd( 5S) 0.00000 21.28869 + 347 C 12 px Val( 2p) 0.52266 -0.05183 + 348 C 12 px Ryd( 3p) 0.00324 1.19258 + 349 C 12 px Ryd( 4p) 0.00022 1.85243 + 350 C 12 py Val( 2p) 0.53462 -0.06337 + 351 C 12 py Ryd( 3p) 0.00187 1.07920 + 352 C 12 py Ryd( 4p) 0.00029 1.51395 + 353 C 12 pz Val( 2p) 0.49733 -0.10566 + 354 C 12 pz Ryd( 3p) 0.00130 0.75482 + 355 C 12 pz Ryd( 4p) 0.00005 1.30226 + 356 C 12 dxy Ryd( 3d) 0.00074 2.20281 + 357 C 12 dxy Ryd( 4d) 0.00030 3.50554 + 358 C 12 dxz Ryd( 3d) 0.00018 1.30612 + 359 C 12 dxz Ryd( 4d) 0.00016 3.40050 + 360 C 12 dyz Ryd( 3d) 0.00006 1.28411 + 361 C 12 dyz Ryd( 4d) 0.00019 3.38306 + 362 C 12 dx2y2 Ryd( 3d) 0.00074 2.28220 + 363 C 12 dx2y2 Ryd( 4d) 0.00034 3.51630 + 364 C 12 dz2 Ryd( 3d) 0.00025 1.72718 + 365 C 12 dz2 Ryd( 4d) 0.00012 3.54797 + 366 C 12 f(0) Ryd( 4f) 0.00007 3.58474 + 367 C 12 f(C1) Ryd( 4f) 0.00005 3.72928 + 368 C 12 f(S1) Ryd( 4f) 0.00004 3.65021 + 369 C 12 f(C2) Ryd( 4f) 0.00001 3.67657 + 370 C 12 f(S2) Ryd( 4f) 0.00002 3.72219 + 371 C 12 f(C3) Ryd( 4f) 0.00004 4.37413 + 372 C 12 f(S3) Ryd( 4f) 0.00004 4.35924 + + 373 C 13 S Cor( 1S) 0.99956 -10.02599 + 374 C 13 S Val( 2S) 0.48843 -0.21742 + 375 C 13 S Ryd( 3S) 0.00050 1.35045 + 376 C 13 S Ryd( 4S) 0.00007 1.49446 + 377 C 13 S Ryd( 5S) 0.00000 21.30276 + 378 C 13 px Val( 2p) 0.52494 -0.05750 + 379 C 13 px Ryd( 3p) 0.00149 1.06298 + 380 C 13 px Ryd( 4p) 0.00011 2.49300 + 381 C 13 py Val( 2p) 0.57410 -0.06151 + 382 C 13 py Ryd( 3p) 0.00224 1.08411 + 383 C 13 py Ryd( 4p) 0.00011 2.45051 + 384 C 13 pz Val( 2p) 0.50690 -0.11256 + 385 C 13 pz Ryd( 3p) 0.00077 0.63686 + 386 C 13 pz Ryd( 4p) 0.00019 1.47678 + 387 C 13 dxy Ryd( 3d) 0.00124 1.61320 + 388 C 13 dxy Ryd( 4d) 0.00029 3.42185 + 389 C 13 dxz Ryd( 3d) 0.00013 1.43629 + 390 C 13 dxz Ryd( 4d) 0.00013 3.03790 + 391 C 13 dyz Ryd( 3d) 0.00021 1.37082 + 392 C 13 dyz Ryd( 4d) 0.00006 2.92189 + 393 C 13 dx2y2 Ryd( 3d) 0.00057 1.95085 + 394 C 13 dx2y2 Ryd( 4d) 0.00033 3.58508 + 395 C 13 dz2 Ryd( 3d) 0.00047 1.55054 + 396 C 13 dz2 Ryd( 4d) 0.00003 3.28344 + 397 C 13 f(0) Ryd( 4f) 0.00015 3.38352 + 398 C 13 f(C1) Ryd( 4f) 0.00007 3.59729 + 399 C 13 f(S1) Ryd( 4f) 0.00012 3.44173 + 400 C 13 f(C2) Ryd( 4f) 0.00002 3.47981 + 401 C 13 f(S2) Ryd( 4f) 0.00002 3.52425 + 402 C 13 f(C3) Ryd( 4f) 0.00005 4.11916 + 403 C 13 f(S3) Ryd( 4f) 0.00006 4.18347 + + 404 C 14 S Cor( 1S) 0.99960 -10.02546 + 405 C 14 S Val( 2S) 0.48894 -0.22103 + 406 C 14 S Ryd( 3S) 0.00047 1.08252 + 407 C 14 S Ryd( 4S) 0.00006 1.37295 + 408 C 14 S Ryd( 5S) 0.00000 21.49572 + 409 C 14 px Val( 2p) 0.55086 -0.05867 + 410 C 14 px Ryd( 3p) 0.00211 1.04464 + 411 C 14 px Ryd( 4p) 0.00013 2.15322 + 412 C 14 py Val( 2p) 0.55049 -0.06140 + 413 C 14 py Ryd( 3p) 0.00218 1.04161 + 414 C 14 py Ryd( 4p) 0.00010 2.16024 + 415 C 14 pz Val( 2p) 0.49808 -0.11103 + 416 C 14 pz Ryd( 3p) 0.00074 0.67118 + 417 C 14 pz Ryd( 4p) 0.00019 1.33818 + 418 C 14 dxy Ryd( 3d) 0.00059 1.88766 + 419 C 14 dxy Ryd( 4d) 0.00041 3.57737 + 420 C 14 dxz Ryd( 3d) 0.00013 1.36588 + 421 C 14 dxz Ryd( 4d) 0.00011 2.93194 + 422 C 14 dyz Ryd( 3d) 0.00015 1.37661 + 423 C 14 dyz Ryd( 4d) 0.00009 2.95626 + 424 C 14 dx2y2 Ryd( 3d) 0.00111 1.62836 + 425 C 14 dx2y2 Ryd( 4d) 0.00026 3.34041 + 426 C 14 dz2 Ryd( 3d) 0.00038 1.53005 + 427 C 14 dz2 Ryd( 4d) 0.00004 3.23714 + 428 C 14 f(0) Ryd( 4f) 0.00013 3.37016 + 429 C 14 f(C1) Ryd( 4f) 0.00008 3.52910 + 430 C 14 f(S1) Ryd( 4f) 0.00009 3.46526 + 431 C 14 f(C2) Ryd( 4f) 0.00001 3.53169 + 432 C 14 f(S2) Ryd( 4f) 0.00002 3.40567 + 433 C 14 f(C3) Ryd( 4f) 0.00004 4.12945 + 434 C 14 f(S3) Ryd( 4f) 0.00004 4.11969 + + 435 C 15 S Cor( 1S) 0.99959 -10.02341 + 436 C 15 S Val( 2S) 0.48919 -0.22072 + 437 C 15 S Ryd( 3S) 0.00046 1.09156 + 438 C 15 S Ryd( 4S) 0.00006 1.38509 + 439 C 15 S Ryd( 5S) 0.00000 21.48772 + 440 C 15 px Val( 2p) 0.57921 -0.06210 + 441 C 15 px Ryd( 3p) 0.00239 1.12387 + 442 C 15 px Ryd( 4p) 0.00009 2.09916 + 443 C 15 py Val( 2p) 0.52719 -0.05893 + 444 C 15 py Ryd( 3p) 0.00192 0.95123 + 445 C 15 py Ryd( 4p) 0.00016 2.23892 + 446 C 15 pz Val( 2p) 0.50630 -0.11249 + 447 C 15 pz Ryd( 3p) 0.00087 0.64851 + 448 C 15 pz Ryd( 4p) 0.00023 1.34279 + 449 C 15 dxy Ryd( 3d) 0.00090 1.77932 + 450 C 15 dxy Ryd( 4d) 0.00030 3.31543 + 451 C 15 dxz Ryd( 3d) 0.00019 1.36945 + 452 C 15 dxz Ryd( 4d) 0.00007 2.77637 + 453 C 15 dyz Ryd( 3d) 0.00012 1.50611 + 454 C 15 dyz Ryd( 4d) 0.00011 2.96019 + 455 C 15 dx2y2 Ryd( 3d) 0.00066 1.89719 + 456 C 15 dx2y2 Ryd( 4d) 0.00036 3.42883 + 457 C 15 dz2 Ryd( 3d) 0.00038 1.60156 + 458 C 15 dz2 Ryd( 4d) 0.00006 3.17394 + 459 C 15 f(0) Ryd( 4f) 0.00011 3.35702 + 460 C 15 f(C1) Ryd( 4f) 0.00010 3.47085 + 461 C 15 f(S1) Ryd( 4f) 0.00007 3.54901 + 462 C 15 f(C2) Ryd( 4f) 0.00001 3.41378 + 463 C 15 f(S2) Ryd( 4f) 0.00002 3.50894 + 464 C 15 f(C3) Ryd( 4f) 0.00004 4.11373 + 465 C 15 f(S3) Ryd( 4f) 0.00004 4.11483 + + 466 C 16 S Cor( 1S) 0.99960 -10.02554 + 467 C 16 S Val( 2S) 0.48891 -0.22110 + 468 C 16 S Ryd( 3S) 0.00047 1.07958 + 469 C 16 S Ryd( 4S) 0.00006 1.37835 + 470 C 16 S Ryd( 5S) 0.00000 21.49648 + 471 C 16 px Val( 2p) 0.52601 -0.05621 + 472 C 16 px Ryd( 3p) 0.00193 0.96292 + 473 C 16 px Ryd( 4p) 0.00015 2.25229 + 474 C 16 py Val( 2p) 0.57602 -0.06414 + 475 C 16 py Ryd( 3p) 0.00237 1.12277 + 476 C 16 py Ryd( 4p) 0.00008 2.06084 + 477 C 16 pz Val( 2p) 0.49752 -0.11108 + 478 C 16 pz Ryd( 3p) 0.00073 0.66797 + 479 C 16 pz Ryd( 4p) 0.00019 1.34105 + 480 C 16 dxy Ryd( 3d) 0.00094 1.71348 + 481 C 16 dxy Ryd( 4d) 0.00029 3.39723 + 482 C 16 dxz Ryd( 3d) 0.00010 1.42142 + 483 C 16 dxz Ryd( 4d) 0.00012 2.99124 + 484 C 16 dyz Ryd( 3d) 0.00019 1.32969 + 485 C 16 dyz Ryd( 4d) 0.00008 2.88876 + 486 C 16 dx2y2 Ryd( 3d) 0.00075 1.80852 + 487 C 16 dx2y2 Ryd( 4d) 0.00037 3.50957 + 488 C 16 dz2 Ryd( 3d) 0.00037 1.53688 + 489 C 16 dz2 Ryd( 4d) 0.00005 3.23382 + 490 C 16 f(0) Ryd( 4f) 0.00012 3.36520 + 491 C 16 f(C1) Ryd( 4f) 0.00006 3.59418 + 492 C 16 f(S1) Ryd( 4f) 0.00010 3.41168 + 493 C 16 f(C2) Ryd( 4f) 0.00002 3.42791 + 494 C 16 f(S2) Ryd( 4f) 0.00001 3.50612 + 495 C 16 f(C3) Ryd( 4f) 0.00004 4.11793 + 496 C 16 f(S3) Ryd( 4f) 0.00004 4.12663 + + 497 C 17 S Cor( 1S) 0.99956 -10.02617 + 498 C 17 S Val( 2S) 0.48833 -0.21755 + 499 C 17 S Ryd( 3S) 0.00051 1.35618 + 500 C 17 S Ryd( 4S) 0.00007 1.48076 + 501 C 17 S Ryd( 5S) 0.00000 21.31874 + 502 C 17 px Val( 2p) 0.55197 -0.06148 + 503 C 17 px Ryd( 3p) 0.00184 1.14447 + 504 C 17 px Ryd( 4p) 0.00008 2.30937 + 505 C 17 py Val( 2p) 0.54642 -0.05788 + 506 C 17 py Ryd( 3p) 0.00187 1.00537 + 507 C 17 py Ryd( 4p) 0.00013 2.63555 + 508 C 17 pz Val( 2p) 0.50783 -0.11288 + 509 C 17 pz Ryd( 3p) 0.00076 0.64349 + 510 C 17 pz Ryd( 4p) 0.00018 1.45988 + 511 C 17 dxy Ryd( 3d) 0.00064 1.94627 + 512 C 17 dxy Ryd( 4d) 0.00041 3.62294 + 513 C 17 dxz Ryd( 3d) 0.00012 1.38884 + 514 C 17 dxz Ryd( 4d) 0.00012 2.96358 + 515 C 17 dyz Ryd( 3d) 0.00020 1.41907 + 516 C 17 dyz Ryd( 4d) 0.00007 2.99678 + 517 C 17 dx2y2 Ryd( 3d) 0.00118 1.61054 + 518 C 17 dx2y2 Ryd( 4d) 0.00021 3.39201 + 519 C 17 dz2 Ryd( 3d) 0.00048 1.54281 + 520 C 17 dz2 Ryd( 4d) 0.00003 3.28502 + 521 C 17 f(0) Ryd( 4f) 0.00015 3.38584 + 522 C 17 f(C1) Ryd( 4f) 0.00007 3.50550 + 523 C 17 f(S1) Ryd( 4f) 0.00011 3.52395 + 524 C 17 f(C2) Ryd( 4f) 0.00001 3.53329 + 525 C 17 f(S2) Ryd( 4f) 0.00003 3.47162 + 526 C 17 f(C3) Ryd( 4f) 0.00007 4.18627 + 527 C 17 f(S3) Ryd( 4f) 0.00005 4.12087 + + 528 C 18 S Cor( 1S) 0.99956 -10.02709 + 529 C 18 S Val( 2S) 0.48592 -0.21483 + 530 C 18 S Ryd( 3S) 0.00042 1.32768 + 531 C 18 S Ryd( 4S) 0.00006 1.63955 + 532 C 18 S Ryd( 5S) 0.00000 21.25156 + 533 C 18 px Val( 2p) 0.54585 -0.06013 + 534 C 18 px Ryd( 3p) 0.00175 1.16177 + 535 C 18 px Ryd( 4p) 0.00009 2.30268 + 536 C 18 py Val( 2p) 0.50920 -0.07758 + 537 C 18 py Ryd( 3p) 0.00130 0.86587 + 538 C 18 py Ryd( 4p) 0.00017 2.18126 + 539 C 18 pz Val( 2p) 0.51000 -0.08566 + 540 C 18 pz Ryd( 3p) 0.00118 0.83324 + 541 C 18 pz Ryd( 4p) 0.00017 1.95173 + 542 C 18 dxy Ryd( 3d) 0.00044 1.73513 + 543 C 18 dxy Ryd( 4d) 0.00026 3.40923 + 544 C 18 dxz Ryd( 3d) 0.00039 1.62676 + 545 C 18 dxz Ryd( 4d) 0.00026 3.25657 + 546 C 18 dyz Ryd( 3d) 0.00071 1.57292 + 547 C 18 dyz Ryd( 4d) 0.00008 3.36480 + 548 C 18 dx2y2 Ryd( 3d) 0.00077 1.59671 + 549 C 18 dx2y2 Ryd( 4d) 0.00017 3.30301 + 550 C 18 dz2 Ryd( 3d) 0.00031 1.44999 + 551 C 18 dz2 Ryd( 4d) 0.00007 3.06726 + 552 C 18 f(0) Ryd( 4f) 0.00007 3.55742 + 553 C 18 f(C1) Ryd( 4f) 0.00002 3.57900 + 554 C 18 f(S1) Ryd( 4f) 0.00013 3.47536 + 555 C 18 f(C2) Ryd( 4f) 0.00008 3.67850 + 556 C 18 f(S2) Ryd( 4f) 0.00008 3.80666 + 557 C 18 f(C3) Ryd( 4f) 0.00005 3.84308 + 558 C 18 f(S3) Ryd( 4f) 0.00003 3.83728 + + 559 C 19 S Cor( 1S) 0.99956 -10.02637 + 560 C 19 S Val( 2S) 0.49135 -0.22072 + 561 C 19 S Ryd( 3S) 0.00045 1.28422 + 562 C 19 S Ryd( 4S) 0.00005 1.38060 + 563 C 19 S Ryd( 5S) 0.00000 21.48151 + 564 C 19 px Val( 2p) 0.52827 -0.05924 + 565 C 19 px Ryd( 3p) 0.00221 1.06567 + 566 C 19 px Ryd( 4p) 0.00018 2.40384 + 567 C 19 py Val( 2p) 0.57471 -0.09164 + 568 C 19 py Ryd( 3p) 0.00175 0.92176 + 569 C 19 py Ryd( 4p) 0.00017 1.92847 + 570 C 19 pz Val( 2p) 0.55637 -0.09769 + 571 C 19 pz Ryd( 3p) 0.00157 0.84835 + 572 C 19 pz Ryd( 4p) 0.00019 1.79546 + 573 C 19 dxy Ryd( 3d) 0.00070 1.55560 + 574 C 19 dxy Ryd( 4d) 0.00022 3.25876 + 575 C 19 dxz Ryd( 3d) 0.00050 1.55230 + 576 C 19 dxz Ryd( 4d) 0.00020 3.24274 + 577 C 19 dyz Ryd( 3d) 0.00032 1.63544 + 578 C 19 dyz Ryd( 4d) 0.00016 3.30103 + 579 C 19 dx2y2 Ryd( 3d) 0.00055 1.72550 + 580 C 19 dx2y2 Ryd( 4d) 0.00021 3.43877 + 581 C 19 dz2 Ryd( 3d) 0.00029 1.41573 + 582 C 19 dz2 Ryd( 4d) 0.00007 3.05417 + 583 C 19 f(0) Ryd( 4f) 0.00006 3.51474 + 584 C 19 f(C1) Ryd( 4f) 0.00004 3.65971 + 585 C 19 f(S1) Ryd( 4f) 0.00009 3.37321 + 586 C 19 f(C2) Ryd( 4f) 0.00009 3.71306 + 587 C 19 f(S2) Ryd( 4f) 0.00005 3.77940 + 588 C 19 f(C3) Ryd( 4f) 0.00004 3.82241 + 589 C 19 f(S3) Ryd( 4f) 0.00004 3.84785 + + 590 H 20 S Val( 1S) 0.38930 0.03414 + 591 H 20 S Ryd( 2S) 0.00088 0.63071 + 592 H 20 S Ryd( 3S) 0.00012 2.26922 + 593 H 20 px Ryd( 2p) 0.00011 2.87592 + 594 H 20 py Ryd( 2p) 0.00006 2.66261 + 595 H 20 pz Ryd( 2p) 0.00011 2.48591 + + 596 H 21 S Val( 1S) 0.39612 0.02897 + 597 H 21 S Ryd( 2S) 0.00025 1.08196 + 598 H 21 S Ryd( 3S) 0.00009 1.72527 + 599 H 21 px Ryd( 2p) 0.00006 2.64549 + 600 H 21 py Ryd( 2p) 0.00019 2.84710 + 601 H 21 pz Ryd( 2p) 0.00010 2.41545 + + 602 H 22 S Val( 1S) 0.39288 0.03034 + 603 H 22 S Ryd( 2S) 0.00017 1.00462 + 604 H 22 S Ryd( 3S) 0.00009 1.74078 + 605 H 22 px Ryd( 2p) 0.00016 2.80224 + 606 H 22 py Ryd( 2p) 0.00013 2.75585 + 607 H 22 pz Ryd( 2p) 0.00006 2.35133 + + 608 H 23 S Val( 1S) 0.39570 0.03009 + 609 H 23 S Ryd( 2S) 0.00018 1.02038 + 610 H 23 S Ryd( 3S) 0.00010 1.71636 + 611 H 23 px Ryd( 2p) 0.00018 2.83978 + 612 H 23 py Ryd( 2p) 0.00006 2.64563 + 613 H 23 pz Ryd( 2p) 0.00010 2.42153 + + 614 H 24 S Val( 1S) 0.38994 0.03368 + 615 H 24 S Ryd( 2S) 0.00032 1.20204 + 616 H 24 S Ryd( 3S) 0.00011 1.64946 + 617 H 24 px Ryd( 2p) 0.00005 2.65711 + 618 H 24 py Ryd( 2p) 0.00020 2.84793 + 619 H 24 pz Ryd( 2p) 0.00011 2.43766 + + 620 H 25 S Val( 1S) 0.38860 0.03405 + 621 H 25 S Ryd( 2S) 0.00083 0.64490 + 622 H 25 S Ryd( 3S) 0.00012 2.27018 + 623 H 25 px Ryd( 2p) 0.00008 2.90182 + 624 H 25 py Ryd( 2p) 0.00008 2.59418 + 625 H 25 pz Ryd( 2p) 0.00010 2.56266 + + 626 H 26 S Val( 1S) 0.39542 0.02834 + 627 H 26 S Ryd( 2S) 0.00054 0.69161 + 628 H 26 S Ryd( 3S) 0.00009 2.25180 + 629 H 26 px Ryd( 2p) 0.00007 2.81127 + 630 H 26 py Ryd( 2p) 0.00011 2.67542 + 631 H 26 pz Ryd( 2p) 0.00009 2.54644 + + 632 H 27 S Val( 1S) 0.39341 0.03270 + 633 H 27 S Ryd( 2S) 0.00025 1.35592 + 634 H 27 S Ryd( 3S) 0.00007 1.55466 + 635 H 27 px Ryd( 2p) 0.00007 2.79002 + 636 H 27 py Ryd( 2p) 0.00022 2.98365 + 637 H 27 pz Ryd( 2p) 0.00008 2.22412 + + 638 H 28 S Val( 1S) 0.39473 0.03076 + 639 H 28 S Ryd( 2S) 0.00019 1.04837 + 640 H 28 S Ryd( 3S) 0.00009 1.69414 + 641 H 28 px Ryd( 2p) 0.00014 2.88729 + 642 H 28 py Ryd( 2p) 0.00013 2.85519 + 643 H 28 pz Ryd( 2p) 0.00006 2.18996 + + 644 H 29 S Val( 1S) 0.39487 0.03132 + 645 H 29 S Ryd( 2S) 0.00018 1.00649 + 646 H 29 S Ryd( 3S) 0.00009 1.75004 + 647 H 29 px Ryd( 2p) 0.00022 2.99828 + 648 H 29 py Ryd( 2p) 0.00005 2.74398 + 649 H 29 pz Ryd( 2p) 0.00006 2.17920 + + 650 H 30 S Val( 1S) 0.39482 0.03054 + 651 H 30 S Ryd( 2S) 0.00019 1.04805 + 652 H 30 S Ryd( 3S) 0.00009 1.69407 + 653 H 30 px Ryd( 2p) 0.00006 2.76989 + 654 H 30 py Ryd( 2p) 0.00021 2.97479 + 655 H 30 pz Ryd( 2p) 0.00006 2.18686 + + 656 H 31 S Val( 1S) 0.39376 0.03207 + 657 H 31 S Ryd( 2S) 0.00024 1.37156 + 658 H 31 S Ryd( 3S) 0.00007 1.54208 + 659 H 31 px Ryd( 2p) 0.00015 2.89096 + 660 H 31 py Ryd( 2p) 0.00014 2.87997 + 661 H 31 pz Ryd( 2p) 0.00008 2.22563 + + 662 H 32 S Val( 1S) 0.39419 0.03188 + 663 H 32 S Ryd( 2S) 0.00024 1.41123 + 664 H 32 S Ryd( 3S) 0.00007 1.50116 + 665 H 32 px Ryd( 2p) 0.00014 2.88503 + 666 H 32 py Ryd( 2p) 0.00010 2.59410 + 667 H 32 pz Ryd( 2p) 0.00012 2.53082 + + 668 H 33 S Val( 1S) 0.38941 0.03344 + 669 H 33 S Ryd( 2S) 0.00028 1.31114 + 670 H 33 S Ryd( 3S) 0.00011 1.56203 + 671 H 33 px Ryd( 2p) 0.00005 2.77733 + 672 H 33 py Ryd( 2p) 0.00016 2.67300 + 673 H 33 pz Ryd( 2p) 0.00012 2.53167 + + WARNING: Population inversion found on atom C 1 + Population inversion found on atom C 2 + Population inversion found on atom C 3 + Population inversion found on atom C 5 + Population inversion found on atom C 8 + Population inversion found on atom C 9 + Population inversion found on atom C 10 + Population inversion found on atom C 11 + Population inversion found on atom C 12 + Population inversion found on atom C 13 + Population inversion found on atom C 16 + Population inversion found on atom C 17 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 -0.67151 0.99964 2.66170 0.01017 3.67151 + C 2 -0.04256 0.99951 2.03073 0.01232 3.04256 + C 3 -0.17413 0.99954 2.16438 0.01022 3.17413 + C 4 -0.07001 0.99960 2.06103 0.00938 3.07001 + C 5 -0.17570 0.99960 2.16594 0.01016 3.17570 + C 6 -0.06819 0.99960 2.05916 0.00943 3.06819 + C 7 -0.16394 0.99955 2.15410 0.01029 3.16394 + C 8 -0.04324 0.99951 2.03171 0.01202 3.04324 + C 9 -0.17028 0.99955 2.16104 0.00970 3.17028 + C 10 -0.06193 0.99956 2.05331 0.00905 3.06193 + C 11 -0.09240 0.99953 2.08257 0.01031 3.09240 + C 12 -0.01884 0.99953 2.00854 0.01077 3.01884 + C 13 -0.10336 0.99956 2.09438 0.00942 3.10336 + C 14 -0.09762 0.99960 2.08837 0.00966 3.09762 + C 15 -0.11121 0.99959 2.10189 0.00972 3.11121 + C 16 -0.09771 0.99960 2.08846 0.00965 3.09771 + C 17 -0.10350 0.99956 2.09455 0.00939 3.10350 + C 18 -0.05960 0.99956 2.05098 0.00906 3.05960 + C 19 -0.16044 0.99956 2.15069 0.01019 3.16044 + H 20 0.10943 0.00000 0.38930 0.00128 0.39057 + H 21 0.10318 0.00000 0.39612 0.00069 0.39682 + H 22 0.10652 0.00000 0.39288 0.00060 0.39348 + H 23 0.10368 0.00000 0.39570 0.00062 0.39632 + H 24 0.10928 0.00000 0.38994 0.00078 0.39072 + H 25 0.11018 0.00000 0.38860 0.00121 0.38982 + H 26 0.10368 0.00000 0.39542 0.00090 0.39632 + H 27 0.10590 0.00000 0.39341 0.00069 0.39410 + H 28 0.10466 0.00000 0.39473 0.00061 0.39534 + H 29 0.10453 0.00000 0.39487 0.00060 0.39547 + H 30 0.10457 0.00000 0.39482 0.00061 0.39543 + H 31 0.10556 0.00000 0.39376 0.00068 0.39444 + H 32 0.10513 0.00000 0.39419 0.00068 0.39487 + H 33 0.10986 0.00000 0.38941 0.00074 0.39014 + ======================================================================= + * Total * -1.00000 18.99176 45.80665 0.20159 65.00000 + + Natural Population + -------------------------------------------------------- + Core 18.99176 ( 99.9566% of 19) + Valence 45.80665 ( 99.5797% of 46) + Natural Minimal Basis 64.79841 ( 99.6899% of 65) + Natural Rydberg Basis 0.20159 ( 0.3101% of 65) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.64)2p( 2.02)3p( 0.01) + C 2 [core]2S( 0.47)2p( 1.56)3p( 0.01) + C 3 [core]2S( 0.49)2p( 1.67) + C 4 [core]2S( 0.49)2p( 1.57) + C 5 [core]2S( 0.49)2p( 1.67)3p( 0.01) + C 6 [core]2S( 0.49)2p( 1.57) + C 7 [core]2S( 0.49)2p( 1.66)3p( 0.01) + C 8 [core]2S( 0.47)2p( 1.56)3p( 0.01) + C 9 [core]2S( 0.49)2p( 1.67) + C 10 [core]2S( 0.49)2p( 1.57) + C 11 [core]2S( 0.46)2p( 1.62)3p( 0.01) + C 12 [core]2S( 0.45)2p( 1.55)3p( 0.01) + C 13 [core]2S( 0.49)2p( 1.61) + C 14 [core]2S( 0.49)2p( 1.60)3p( 0.01) + C 15 [core]2S( 0.49)2p( 1.61)3p( 0.01) + C 16 [core]2S( 0.49)2p( 1.60)3p( 0.01) + C 17 [core]2S( 0.49)2p( 1.61) + C 18 [core]2S( 0.49)2p( 1.57) + C 19 [core]2S( 0.49)2p( 1.66)3p( 0.01) + H 20 1S( 0.39) + H 21 1S( 0.40) + H 22 1S( 0.39) + H 23 1S( 0.40) + H 24 1S( 0.39) + H 25 1S( 0.39) + H 26 1S( 0.40) + H 27 1S( 0.39) + H 28 1S( 0.39) + H 29 1S( 0.39) + H 30 1S( 0.39) + H 31 1S( 0.39) + H 32 1S( 0.39) + H 33 1S( 0.39) + + + NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 0.90 60.33196 4.66804 19 36 0 10 9 9 0.03 + 2(2) 0.90 60.33196 4.66804 19 36 0 10 9 9 0.03 + 3(1) 0.80 62.88769 2.11231 19 44 0 2 0 9 0.03 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 18.99178 ( 99.957% of 19) + Valence Lewis 43.89591 ( 95.426% of 46) + ================== ============================ + Total Lewis 62.88769 ( 96.750% of 65) + ----------------------------------------------------- + Valence non-Lewis 1.98124 ( 3.048% of 65) + Rydberg non-Lewis 0.13106 ( 0.202% of 65) + ================== ============================ + Total non-Lewis 2.11231 ( 3.250% of 65) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (0.98708) BD ( 1) C 1 - C 2 + ( 45.39%) 0.6737* C 1 s( 32.29%)p 2.09( 67.57%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5682 0.0090 -0.0005 0.0004 + 0.5934 -0.0229 -0.0049 0.5669 -0.0089 + -0.0007 -0.0392 -0.0044 0.0043 0.0283 + 0.0078 -0.0008 -0.0007 -0.0033 0.0000 + -0.0162 0.0019 -0.0134 -0.0023 0.0009 + -0.0039 -0.0049 -0.0003 0.0008 -0.0012 + 0.0059 + ( 54.61%) 0.7390* C 2 s( 30.76%)p 2.25( 69.15%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.5546 0.0051 -0.0044 0.0004 + -0.6359 -0.0159 0.0112 -0.5352 0.0042 + 0.0078 0.0169 0.0011 -0.0008 0.0210 + 0.0082 0.0017 -0.0002 -0.0021 -0.0017 + 0.0094 -0.0005 -0.0130 -0.0033 -0.0002 + 0.0051 0.0046 0.0045 0.0003 0.0030 + -0.0059 + 2. (0.98683) BD ( 1) C 1 - C 8 + ( 45.37%) 0.6736* C 1 s( 32.29%)p 2.09( 67.57%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5682 0.0087 -0.0004 0.0004 + -0.7822 0.0246 0.0054 0.2509 0.0025 + 0.0005 -0.0128 0.0049 -0.0043 -0.0297 + -0.0033 0.0024 0.0000 0.0003 -0.0000 + 0.0126 0.0075 -0.0140 -0.0025 0.0004 + 0.0053 -0.0028 -0.0006 0.0011 -0.0056 + 0.0024 + ( 54.63%) 0.7391* C 8 s( 30.71%)p 2.25( 69.20%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.5542 0.0051 -0.0041 0.0004 + 0.8065 0.0124 -0.0136 -0.2003 0.0106 + 0.0019 0.0316 -0.0021 0.0001 -0.0052 + -0.0053 0.0025 0.0001 0.0025 0.0016 + 0.0217 0.0053 -0.0131 -0.0035 -0.0008 + -0.0061 0.0011 -0.0021 -0.0041 0.0057 + -0.0044 + 3. (0.98960) BD ( 1) C 2 - C 3 + ( 50.38%) 0.7098* C 2 s( 34.19%)p 1.92( 65.67%)d 0.00( 0.12%) + f 0.00( 0.02%) + -0.0001 0.5847 -0.0030 0.0035 -0.0001 + -0.0749 0.0102 0.0025 0.7063 -0.0041 + -0.0014 0.3898 -0.0103 0.0021 -0.0013 + -0.0018 0.0053 -0.0021 0.0209 0.0088 + -0.0240 -0.0068 -0.0039 -0.0017 -0.0077 + -0.0029 0.0003 -0.0083 -0.0039 -0.0006 + -0.0037 + ( 49.62%) 0.7044* C 3 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.5968 -0.0051 0.0057 -0.0004 + 0.0340 -0.0132 0.0019 -0.6950 -0.0189 + 0.0003 -0.3974 -0.0028 0.0035 -0.0050 + -0.0018 -0.0035 -0.0009 0.0227 0.0094 + -0.0174 -0.0072 -0.0024 -0.0021 0.0058 + 0.0005 -0.0007 0.0073 0.0010 0.0009 + 0.0058 + 4. (0.81603) BD ( 2) C 2 - C 3 + ( 42.87%) 0.6547* C 2 s( 0.03%)p99.99( 99.91%)d 1.32( 0.03%) + f 1.15( 0.03%) + -0.0001 0.0143 0.0075 0.0006 0.0003 + 0.3895 0.0042 0.0064 -0.4222 0.0008 + -0.0067 0.8178 -0.0044 0.0161 0.0021 + 0.0035 0.0090 0.0012 0.0090 0.0050 + 0.0027 0.0069 0.0023 0.0089 -0.0031 + -0.0098 0.0104 0.0006 0.0088 0.0021 + 0.0021 + ( 57.13%) 0.7559* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.02%) + 0.0000 0.0046 0.0044 0.0018 0.0004 + 0.4120 -0.0060 0.0086 -0.4334 0.0038 + -0.0120 0.8007 -0.0128 0.0179 -0.0091 + -0.0022 0.0042 0.0008 0.0026 -0.0046 + 0.0020 -0.0017 -0.0100 -0.0068 -0.0013 + -0.0071 0.0103 0.0006 0.0086 0.0020 + 0.0027 + 5. (0.98951) BD ( 1) C 2 - C 7 + ( 50.73%) 0.7123* C 2 s( 34.97%)p 1.86( 64.87%)d 0.00( 0.15%) + f 0.00( 0.01%) + -0.0001 0.5913 0.0024 0.0007 -0.0001 + 0.6609 0.0027 -0.0025 -0.1859 0.0131 + 0.0027 -0.4208 0.0094 0.0011 -0.0135 + -0.0020 -0.0246 -0.0064 -0.0035 0.0034 + 0.0243 0.0036 0.0001 -0.0014 0.0079 + 0.0013 -0.0020 -0.0053 0.0057 0.0031 + -0.0004 + ( 49.27%) 0.7019* C 7 s( 35.87%)p 1.78( 64.02%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.5989 -0.0035 0.0011 -0.0009 + -0.6676 -0.0246 0.0075 0.1418 -0.0128 + 0.0009 0.4166 0.0055 -0.0024 -0.0112 + -0.0026 -0.0222 -0.0080 0.0091 0.0018 + 0.0130 0.0066 -0.0031 -0.0014 -0.0064 + -0.0017 0.0008 0.0059 -0.0035 -0.0046 + 0.0020 + 6. (0.99132) BD ( 1) C 3 - C 4 + ( 50.24%) 0.7088* C 3 s( 35.20%)p 1.84( 64.64%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 0.5931 0.0171 0.0019 0.0002 + 0.5911 0.0006 -0.0059 0.5440 0.0271 + -0.0026 -0.0130 0.0127 0.0016 0.0268 + 0.0077 -0.0085 0.0029 -0.0070 -0.0007 + 0.0157 -0.0017 -0.0162 -0.0034 -0.0016 + -0.0047 -0.0040 -0.0022 0.0001 -0.0058 + 0.0045 + ( 49.76%) 0.7054* C 4 s( 35.86%)p 1.78( 64.01%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5988 0.0056 0.0023 -0.0002 + -0.6155 -0.0315 0.0054 -0.5083 0.0009 + 0.0052 0.0395 0.0165 0.0003 0.0279 + 0.0067 -0.0002 -0.0008 0.0059 -0.0032 + -0.0039 0.0041 -0.0176 -0.0033 -0.0011 + 0.0053 0.0044 0.0023 0.0011 0.0034 + -0.0073 + 7. (0.98967) BD ( 1) C 3 - H 20 + ( 61.07%) 0.7815* C 3 s( 29.13%)p 2.43( 70.79%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5396 0.0102 0.0072 -0.0001 + 0.6912 -0.0107 -0.0137 -0.1738 0.0005 + 0.0024 -0.4467 0.0055 0.0081 0.0075 + 0.0036 0.0189 0.0053 -0.0040 -0.0002 + -0.0142 -0.0048 0.0012 -0.0007 0.0056 + 0.0016 -0.0017 -0.0061 0.0041 0.0030 + -0.0015 + ( 38.93%) 0.6239* H 20 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0018 -0.0011 -0.0143 0.0043 + 0.0098 + 8. (0.99188) BD ( 1) C 4 - C 5 + ( 49.84%) 0.7060* C 4 s( 35.62%)p 1.80( 64.23%)d 0.00( 0.15%) + f 0.00( 0.01%) + 0.0000 0.5967 0.0078 0.0015 0.0001 + 0.6701 0.0284 -0.0050 -0.1432 0.0180 + -0.0001 -0.4141 -0.0045 0.0019 -0.0174 + 0.0003 -0.0268 -0.0045 0.0139 -0.0019 + 0.0133 0.0058 -0.0010 -0.0011 0.0060 + 0.0007 -0.0016 -0.0076 0.0033 0.0040 + -0.0011 + ( 50.16%) 0.7083* C 5 s( 35.75%)p 1.79( 64.12%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5979 0.0056 0.0012 -0.0002 + -0.6518 -0.0094 0.0048 0.1934 0.0286 + -0.0014 0.4215 0.0196 -0.0031 -0.0017 + -0.0058 -0.0241 -0.0062 0.0040 0.0016 + 0.0204 0.0044 -0.0071 0.0010 -0.0050 + -0.0018 0.0014 0.0060 -0.0051 -0.0021 + 0.0032 + 9. (0.84520) BD ( 2) C 4 - C 5 + ( 42.78%) 0.6541* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 0.0019 0.0006 0.0000 0.0000 + 0.4061 -0.0050 0.0066 -0.4268 0.0059 + -0.0073 0.8074 -0.0107 0.0139 -0.0054 + -0.0060 0.0017 0.0039 -0.0028 -0.0020 + -0.0006 0.0007 -0.0096 -0.0102 -0.0025 + -0.0095 0.0086 0.0009 0.0092 0.0030 + 0.0015 + ( 57.22%) 0.7564* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.02%) + 0.0000 0.0007 0.0004 -0.0002 0.0000 + 0.4009 -0.0093 0.0078 -0.4219 0.0100 + -0.0078 0.8124 -0.0178 0.0152 0.0015 + 0.0030 -0.0055 -0.0063 -0.0035 -0.0037 + -0.0048 -0.0047 0.0017 0.0050 -0.0008 + -0.0092 0.0100 0.0003 0.0076 0.0009 + 0.0010 + 10. (0.98917) BD ( 1) C 4 - H 21 + ( 60.35%) 0.7769* C 4 s( 28.47%)p 2.51( 71.44%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5334 -0.0104 -0.0037 0.0003 + -0.0604 0.0009 0.0001 0.7327 -0.0174 + -0.0064 0.4165 -0.0094 -0.0039 -0.0105 + 0.0010 0.0053 -0.0008 0.0133 0.0067 + -0.0182 -0.0059 0.0045 -0.0025 -0.0091 + -0.0041 -0.0008 -0.0071 -0.0038 -0.0034 + -0.0016 + ( 39.65%) 0.6297* H 21 s( 99.94%)p 0.00( 0.06%) + 0.9997 -0.0006 0.0008 0.0022 -0.0202 + -0.0118 + 11. (0.99184) BD ( 1) C 5 - C 6 + ( 50.22%) 0.7086* C 5 s( 35.77%)p 1.79( 64.10%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5980 0.0060 0.0012 -0.0001 + 0.0843 0.0260 -0.0007 -0.6878 -0.0138 + 0.0050 -0.3993 -0.0200 0.0030 0.0049 + -0.0042 -0.0000 -0.0005 0.0234 0.0060 + -0.0222 -0.0056 -0.0089 0.0007 0.0050 + 0.0011 -0.0015 0.0072 0.0034 -0.0023 + 0.0035 + ( 49.78%) 0.7056* C 6 s( 35.65%)p 1.80( 64.21%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5970 0.0077 0.0014 0.0001 + -0.0373 0.0222 -0.0009 0.7030 0.0264 + -0.0055 0.3812 0.0026 -0.0022 -0.0112 + 0.0008 -0.0098 0.0021 0.0266 0.0066 + -0.0163 -0.0085 -0.0034 -0.0016 -0.0061 + -0.0010 -0.0002 -0.0073 -0.0006 -0.0014 + -0.0051 + 12. (0.98891) BD ( 1) C 5 - H 22 + ( 60.65%) 0.7788* C 5 s( 28.43%)p 2.51( 71.48%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5331 -0.0112 -0.0027 0.0002 + 0.6363 -0.0142 -0.0062 0.5557 -0.0125 + -0.0052 -0.0259 0.0007 0.0004 0.0207 + 0.0079 0.0084 -0.0010 -0.0108 0.0001 + 0.0031 0.0011 -0.0067 -0.0049 0.0006 + -0.0056 -0.0054 -0.0079 0.0004 -0.0033 + 0.0045 + ( 39.35%) 0.6273* H 22 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0009 0.0010 -0.0175 -0.0151 + 0.0007 + 13. (0.99139) BD ( 1) C 6 - C 7 + ( 49.72%) 0.7051* C 6 s( 35.74%)p 1.79( 64.14%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5978 0.0053 0.0018 -0.0003 + -0.5811 -0.0037 0.0052 -0.5494 -0.0319 + 0.0046 0.0235 -0.0150 0.0004 0.0246 + 0.0098 -0.0086 0.0014 -0.0006 -0.0011 + 0.0098 -0.0003 -0.0165 -0.0049 0.0001 + 0.0045 0.0050 0.0014 -0.0005 0.0059 + -0.0054 + ( 50.28%) 0.7091* C 7 s( 35.21%)p 1.84( 64.64%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5932 0.0126 0.0017 0.0001 + 0.6234 0.0296 -0.0067 0.5060 -0.0015 + -0.0053 -0.0229 -0.0161 0.0008 0.0292 + 0.0068 0.0042 -0.0006 0.0056 -0.0039 + -0.0076 0.0045 -0.0178 -0.0026 0.0015 + -0.0051 -0.0041 -0.0021 -0.0010 -0.0024 + 0.0073 + 14. (0.85635) BD ( 2) C 6 - C 7 + ( 43.67%) 0.6608* C 6 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0001 -0.0078 0.0011 -0.0000 0.0001 + 0.4140 -0.0070 0.0080 -0.4114 0.0061 + -0.0085 0.8112 -0.0144 0.0159 0.0042 + 0.0017 -0.0072 -0.0076 -0.0019 -0.0063 + -0.0052 -0.0072 0.0072 0.0029 -0.0022 + -0.0082 0.0103 -0.0002 0.0087 0.0014 + 0.0023 + ( 56.33%) 0.7505* C 7 s( 0.03%)p99.99( 99.93%)d 0.93( 0.02%) + f 1.03( 0.03%) + 0.0002 -0.0155 0.0034 0.0004 0.0002 + 0.3974 -0.0097 0.0074 -0.4350 0.0081 + -0.0083 0.8070 -0.0150 0.0159 0.0049 + 0.0006 0.0038 0.0040 0.0070 0.0052 + 0.0061 0.0046 0.0060 0.0032 -0.0020 + -0.0101 0.0084 0.0012 0.0087 0.0028 + 0.0002 + 15. (0.98913) BD ( 1) C 6 - H 23 + ( 60.37%) 0.7770* C 6 s( 28.55%)p 2.50( 71.35%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5342 -0.0101 -0.0031 0.0003 + 0.6982 -0.0163 -0.0063 -0.1769 0.0038 + 0.0010 -0.4409 0.0103 0.0036 -0.0143 + -0.0025 -0.0136 -0.0074 -0.0031 0.0020 + 0.0163 0.0055 0.0051 -0.0013 0.0094 + -0.0001 -0.0038 -0.0052 0.0057 0.0018 + 0.0022 + ( 39.63%) 0.6295* H 23 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0003 0.0011 -0.0195 0.0048 + 0.0121 + 16. (0.98843) BD ( 1) C 7 - H 24 + ( 60.93%) 0.7806* C 7 s( 28.86%)p 2.46( 71.06%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0004 -0.5372 0.0079 0.0028 -0.0006 + -0.0667 0.0016 -0.0007 0.7300 -0.0143 + -0.0070 0.4160 -0.0089 -0.0025 0.0042 + 0.0028 -0.0073 0.0011 -0.0100 -0.0084 + 0.0164 0.0075 -0.0024 0.0007 -0.0086 + -0.0039 -0.0001 -0.0070 -0.0046 -0.0017 + -0.0017 + ( 39.07%) 0.6251* H 24 s( 99.95%)p 0.00( 0.05%) + -0.9997 -0.0017 -0.0009 0.0018 -0.0204 + -0.0115 + 17. (0.98944) BD ( 1) C 8 - C 9 + ( 50.39%) 0.7098* C 8 s( 34.21%)p 1.92( 65.65%)d 0.00( 0.12%) + f 0.00( 0.02%) + -0.0001 0.5849 -0.0029 0.0028 -0.0001 + -0.2300 -0.0078 -0.0010 0.6151 -0.0076 + -0.0037 -0.4743 0.0115 0.0000 -0.0170 + -0.0028 0.0155 0.0017 -0.0187 -0.0097 + -0.0122 -0.0051 -0.0006 0.0005 0.0069 + 0.0015 0.0053 0.0071 0.0043 0.0025 + 0.0009 + ( 49.61%) 0.7044* C 9 s( 35.62%)p 1.80( 64.25%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5968 -0.0025 0.0045 -0.0003 + 0.2632 0.0175 -0.0013 -0.5894 -0.0106 + 0.0006 0.4748 0.0049 -0.0031 -0.0060 + -0.0044 0.0079 0.0029 -0.0245 -0.0071 + -0.0200 -0.0014 0.0071 -0.0018 -0.0047 + -0.0009 -0.0029 -0.0054 -0.0068 -0.0029 + -0.0014 + 18. (0.98950) BD ( 1) C 8 - C 19 + ( 50.73%) 0.7123* C 8 s( 35.01%)p 1.85( 64.84%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0001 0.5917 0.0024 0.0010 -0.0002 + -0.5272 -0.0075 0.0012 -0.4154 0.0099 + 0.0035 0.4445 -0.0112 -0.0025 0.0235 + 0.0038 -0.0252 -0.0045 -0.0058 -0.0062 + 0.0065 0.0012 -0.0003 -0.0003 -0.0067 + -0.0013 -0.0041 -0.0008 0.0074 -0.0007 + -0.0032 + ( 49.27%) 0.7019* C 19 s( 35.87%)p 1.78( 64.01%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.5989 -0.0024 0.0015 -0.0007 + 0.5539 0.0270 -0.0070 0.3749 -0.0007 + -0.0025 -0.4380 -0.0047 0.0025 0.0177 + 0.0057 -0.0177 -0.0075 -0.0185 -0.0041 + -0.0024 0.0044 0.0020 -0.0016 0.0060 + 0.0009 0.0024 -0.0024 -0.0066 0.0009 + 0.0045 + 19. (0.81253) BD ( 2) C 8 - C 19 + ( 43.25%) 0.6576* C 8 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0001 -0.0042 -0.0062 0.0001 -0.0003 + 0.1317 0.0064 0.0034 0.6380 0.0003 + 0.0137 0.7578 -0.0014 0.0179 -0.0052 + -0.0076 -0.0125 -0.0037 0.0039 -0.0015 + -0.0025 0.0024 0.0007 0.0081 0.0005 + -0.0025 -0.0129 0.0094 -0.0047 0.0029 + 0.0026 + ( 56.75%) 0.7533* C 19 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0043 -0.0021 -0.0002 -0.0001 + 0.1425 -0.0042 0.0036 0.6520 -0.0115 + 0.0146 0.7439 -0.0106 0.0166 -0.0007 + 0.0027 -0.0015 0.0005 0.0030 0.0008 + -0.0073 -0.0030 -0.0090 -0.0078 0.0005 + -0.0039 -0.0104 0.0093 -0.0044 0.0023 + 0.0040 + 20. (0.99072) BD ( 1) C 9 - C 10 + ( 50.13%) 0.7080* C 9 s( 35.18%)p 1.84( 64.66%)d 0.00( 0.15%) + f 0.00( 0.01%) + -0.0000 0.5929 0.0156 0.0018 0.0001 + -0.7698 -0.0125 0.0073 0.2276 0.0226 + 0.0009 -0.0329 -0.0161 -0.0023 -0.0064 + -0.0055 -0.0080 0.0039 0.0022 0.0009 + 0.0320 0.0027 -0.0181 -0.0025 0.0020 + 0.0059 -0.0010 0.0002 0.0026 -0.0042 + 0.0067 + ( 49.87%) 0.7062* C 10 s( 35.95%)p 1.78( 63.93%)d 0.00( 0.11%) + f 0.00( 0.01%) + -0.0000 0.5994 0.0145 0.0050 0.0003 + 0.7747 0.0249 -0.0013 -0.1949 0.0127 + 0.0035 0.0104 -0.0151 -0.0043 -0.0208 + -0.0004 0.0093 -0.0025 -0.0070 0.0040 + 0.0161 0.0081 -0.0146 -0.0036 0.0010 + -0.0053 0.0016 -0.0013 -0.0012 0.0062 + -0.0037 + 21. (0.85989) BD ( 2) C 9 - C 10 + ( 56.27%) 0.7501* C 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0001 -0.0039 -0.0031 -0.0012 -0.0003 + 0.1606 -0.0048 0.0032 0.6587 -0.0107 + 0.0160 0.7341 -0.0142 0.0168 -0.0095 + -0.0036 -0.0075 -0.0050 0.0038 -0.0009 + 0.0044 -0.0024 0.0062 0.0034 0.0018 + -0.0003 -0.0115 0.0098 -0.0044 0.0036 + 0.0023 + ( 43.73%) 0.6613* C 10 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 -0.0054 -0.0005 -0.0009 0.0001 + 0.1601 -0.0021 0.0041 0.6584 -0.0110 + 0.0187 0.7343 -0.0110 0.0200 0.0016 + 0.0078 0.0069 0.0083 -0.0007 -0.0024 + 0.0049 0.0048 0.0097 0.0016 0.0022 + -0.0056 -0.0114 0.0100 -0.0049 0.0001 + 0.0051 + 22. (0.98948) BD ( 1) C 9 - H 25 + ( 61.13%) 0.7819* C 9 s( 29.16%)p 2.43( 70.76%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5399 -0.0111 -0.0060 0.0001 + 0.5562 -0.0087 -0.0110 0.4058 -0.0045 + -0.0068 -0.4829 0.0058 0.0083 0.0149 + 0.0042 -0.0174 -0.0037 -0.0114 -0.0012 + 0.0050 -0.0002 0.0002 0.0010 0.0048 + 0.0018 0.0032 -0.0013 -0.0069 -0.0002 + 0.0033 + ( 38.87%) 0.6234* H 25 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0021 0.0010 -0.0114 -0.0089 + 0.0104 + 23. (0.98718) BD ( 1) C 10 - C 11 + ( 48.91%) 0.6993* C 10 s( 35.55%)p 1.81( 64.23%)d 0.01( 0.20%) + f 0.00( 0.02%) + 0.0001 0.5963 -0.0002 -0.0011 -0.0004 + -0.5568 -0.0197 0.0063 -0.3606 0.0005 + 0.0057 0.4492 0.0025 -0.0065 0.0249 + 0.0020 -0.0284 -0.0028 -0.0231 -0.0010 + 0.0053 0.0015 0.0000 -0.0001 -0.0058 + -0.0019 -0.0027 0.0034 0.0087 0.0000 + -0.0053 + ( 51.09%) 0.7148* C 11 s( 33.77%)p 1.96( 66.19%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0001 0.5811 0.0005 0.0002 0.0002 + 0.5413 0.0068 0.0043 0.4124 -0.0087 + 0.0012 -0.4456 0.0124 -0.0030 0.0047 + 0.0084 -0.0096 -0.0078 -0.0052 -0.0051 + 0.0057 0.0018 -0.0036 -0.0002 0.0021 + 0.0014 0.0004 -0.0014 -0.0043 -0.0005 + 0.0022 + 24. (0.98956) BD ( 1) C 10 - H 26 + ( 60.46%) 0.7775* C 10 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5328 -0.0105 -0.0040 0.0002 + -0.2468 0.0047 0.0040 0.6299 -0.0091 + -0.0089 -0.5071 0.0059 0.0077 -0.0109 + -0.0019 0.0082 0.0027 -0.0192 -0.0039 + -0.0094 -0.0044 0.0004 0.0015 0.0053 + 0.0001 0.0046 0.0060 0.0041 0.0026 + 0.0000 + ( 39.54%) 0.6288* H 26 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0016 0.0006 0.0057 -0.0135 + 0.0110 + 25. (0.98654) BD ( 1) C 11 - C 12 + ( 50.20%) 0.7085* C 11 s( 32.35%)p 2.09( 67.56%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0001 0.5687 -0.0038 -0.0004 -0.0003 + -0.7927 -0.0117 0.0124 0.2154 0.0031 + -0.0034 -0.0220 -0.0003 0.0003 -0.0102 + -0.0066 0.0029 0.0005 0.0058 -0.0003 + 0.0167 0.0114 -0.0114 -0.0071 0.0004 + 0.0059 -0.0015 0.0006 0.0022 -0.0061 + 0.0061 + ( 49.80%) 0.7057* C 12 s( 32.26%)p 2.10( 67.65%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5680 -0.0030 -0.0001 -0.0003 + 0.7934 0.0107 -0.0136 -0.2150 -0.0029 + 0.0037 0.0227 0.0003 -0.0003 -0.0091 + -0.0082 0.0001 0.0009 -0.0029 -0.0001 + 0.0159 0.0141 -0.0068 -0.0090 -0.0005 + -0.0074 0.0021 0.0013 0.0011 0.0051 + -0.0052 + 26. (0.98720) BD ( 1) C 11 - C 18 + ( 51.14%) 0.7151* C 11 s( 33.82%)p 1.96( 66.14%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5815 0.0015 -0.0004 0.0001 + 0.2327 0.0100 0.0037 -0.6320 0.0035 + -0.0029 0.4556 -0.0115 0.0029 -0.0069 + -0.0051 0.0075 0.0038 -0.0095 -0.0081 + -0.0045 -0.0063 -0.0012 0.0005 -0.0019 + 0.0013 -0.0015 -0.0031 -0.0022 -0.0020 + 0.0009 + ( 48.86%) 0.6990* C 18 s( 35.52%)p 1.81( 64.27%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5960 -0.0014 -0.0031 -0.0004 + -0.2739 -0.0196 0.0036 0.5827 0.0116 + -0.0100 -0.4769 -0.0048 0.0076 -0.0135 + -0.0041 0.0096 0.0034 -0.0361 -0.0040 + -0.0162 -0.0032 0.0003 0.0005 0.0064 + -0.0012 0.0047 0.0060 0.0065 0.0055 + -0.0007 + 27. (0.83200) BD ( 2) C 11 - C 18 + ( 57.32%) 0.7571* C 11 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.01%) + -0.0000 0.0085 0.0002 0.0003 -0.0000 + 0.1530 0.0009 -0.0012 0.6192 0.0094 + 0.0032 0.7698 0.0017 0.0023 0.0040 + 0.0026 0.0060 0.0043 -0.0006 -0.0020 + 0.0017 0.0055 0.0004 0.0063 0.0004 + -0.0021 -0.0080 0.0064 -0.0030 0.0012 + 0.0017 + ( 42.68%) 0.6533* C 18 s( 0.04%)p99.99( 99.88%)d 1.13( 0.04%) + f 0.97( 0.04%) + 0.0001 0.0193 0.0014 0.0006 -0.0000 + 0.1618 -0.0016 0.0016 0.6576 -0.0042 + 0.0068 0.7349 -0.0023 0.0088 0.0011 + 0.0022 -0.0025 0.0011 0.0010 0.0014 + -0.0097 -0.0038 -0.0152 -0.0083 0.0029 + 0.0006 -0.0146 0.0097 -0.0054 0.0042 + 0.0002 + 28. (0.98750) BD ( 1) C 12 - C 13 + ( 50.85%) 0.7131* C 12 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5817 0.0017 -0.0002 0.0002 + -0.5660 -0.0066 -0.0061 -0.5668 0.0131 + -0.0024 -0.1389 0.0070 -0.0017 0.0071 + 0.0122 0.0046 0.0031 0.0017 0.0030 + 0.0013 0.0007 -0.0085 -0.0061 0.0007 + 0.0021 0.0016 -0.0001 -0.0026 0.0032 + -0.0028 + ( 49.15%) 0.7011* C 13 s( 35.66%)p 1.80( 64.14%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5972 -0.0024 -0.0038 -0.0006 + 0.5816 0.0243 -0.0090 0.5215 0.0018 + -0.0096 0.1741 0.0017 -0.0032 0.0325 + 0.0066 0.0102 0.0017 0.0110 0.0013 + 0.0000 0.0006 -0.0223 -0.0011 -0.0042 + -0.0041 -0.0051 -0.0001 0.0043 -0.0048 + 0.0080 + 29. (0.82144) BD ( 2) C 12 - C 13 + ( 49.28%) 0.7020* C 12 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.01%) + 0.0000 -0.0083 -0.0004 -0.0002 -0.0000 + -0.0706 -0.0037 -0.0030 -0.1785 -0.0064 + -0.0001 0.9811 0.0037 0.0044 0.0011 + 0.0031 -0.0065 -0.0110 0.0039 -0.0055 + 0.0011 0.0001 0.0001 -0.0037 -0.0103 + 0.0020 0.0052 0.0003 -0.0010 0.0002 + 0.0002 + ( 50.72%) 0.7122* C 13 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + -0.0001 -0.0097 -0.0010 -0.0006 0.0000 + -0.0881 0.0001 -0.0010 -0.2151 0.0038 + -0.0023 0.9721 -0.0115 0.0126 -0.0036 + -0.0005 0.0048 0.0009 0.0127 0.0075 + 0.0026 0.0013 0.0066 0.0027 -0.0153 + 0.0051 0.0086 0.0022 0.0035 0.0010 + -0.0010 + 30. (0.98748) BD ( 1) C 12 - C 17 + ( 50.84%) 0.7130* C 12 s( 33.82%)p 1.96( 66.15%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5815 0.0017 -0.0001 0.0002 + -0.2101 -0.0120 -0.0043 0.7746 -0.0083 + 0.0047 0.1306 -0.0076 0.0018 -0.0046 + -0.0069 -0.0024 -0.0012 0.0032 0.0034 + -0.0052 -0.0103 -0.0088 -0.0063 -0.0008 + 0.0010 -0.0026 -0.0019 -0.0014 0.0028 + -0.0032 + ( 49.16%) 0.7011* C 17 s( 35.67%)p 1.80( 64.13%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5973 -0.0025 -0.0037 -0.0006 + 0.2468 0.0201 -0.0033 -0.7474 -0.0137 + 0.0128 -0.1450 -0.0005 0.0031 -0.0169 + -0.0038 -0.0025 -0.0010 0.0127 0.0017 + -0.0282 -0.0056 -0.0231 -0.0013 0.0036 + -0.0012 0.0071 0.0030 0.0017 -0.0083 + 0.0049 + 31. (0.99117) BD ( 1) C 13 - C 14 + ( 50.13%) 0.7080* C 13 s( 35.73%)p 1.80( 64.13%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5975 0.0138 0.0038 0.0000 + -0.7767 -0.0263 0.0013 0.1913 -0.0179 + -0.0026 -0.0220 -0.0049 -0.0011 -0.0245 + 0.0001 -0.0015 0.0013 0.0016 -0.0015 + 0.0143 0.0100 -0.0193 -0.0010 0.0010 + 0.0070 -0.0013 -0.0014 -0.0004 -0.0064 + 0.0032 + ( 49.87%) 0.7062* C 14 s( 35.72%)p 1.80( 64.14%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5976 0.0058 0.0018 -0.0003 + 0.7655 0.0163 -0.0069 -0.2318 -0.0311 + 0.0007 0.0198 -0.0053 -0.0003 -0.0064 + -0.0063 0.0040 -0.0003 0.0012 -0.0007 + 0.0263 0.0069 -0.0201 -0.0034 -0.0003 + -0.0069 0.0024 0.0004 0.0004 0.0034 + -0.0069 + 32. (0.98827) BD ( 1) C 13 - H 27 + ( 60.57%) 0.7783* C 13 s( 28.54%)p 2.50( 71.39%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0004 -0.5341 0.0087 0.0005 -0.0006 + -0.2174 0.0050 0.0004 0.8019 -0.0156 + -0.0034 0.1524 -0.0023 0.0001 0.0144 + 0.0035 0.0043 0.0007 -0.0021 -0.0037 + 0.0145 0.0102 0.0004 0.0045 -0.0056 + 0.0033 -0.0103 -0.0048 -0.0000 0.0017 + -0.0021 + ( 39.43%) 0.6279* H 27 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0014 -0.0006 0.0073 -0.0222 + -0.0044 + 33. (0.99164) BD ( 1) C 14 - C 15 + ( 49.99%) 0.7070* C 14 s( 35.70%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5975 0.0074 0.0015 0.0002 + -0.2407 -0.0310 0.0016 0.7512 0.0155 + -0.0053 0.1342 0.0004 -0.0006 -0.0033 + -0.0081 -0.0003 -0.0018 0.0118 0.0016 + -0.0281 -0.0055 -0.0167 -0.0031 -0.0031 + 0.0028 -0.0066 -0.0026 -0.0018 0.0065 + -0.0022 + ( 50.01%) 0.7072* C 15 s( 35.75%)p 1.79( 64.12%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5979 0.0061 0.0016 -0.0001 + 0.1868 -0.0194 -0.0013 -0.7654 -0.0292 + 0.0058 -0.1381 -0.0076 0.0011 -0.0205 + -0.0015 -0.0027 -0.0007 0.0088 0.0021 + -0.0170 -0.0085 -0.0191 -0.0017 0.0031 + -0.0016 0.0061 0.0038 0.0011 -0.0030 + 0.0063 + 34. (0.83203) BD ( 2) C 14 - C 15 + ( 49.14%) 0.7010* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0019 0.0001 -0.0004 0.0000 + -0.0842 0.0018 -0.0016 -0.1998 0.0038 + -0.0036 0.9756 -0.0180 0.0178 -0.0016 + -0.0012 0.0040 0.0015 0.0079 0.0106 + 0.0013 0.0021 0.0037 0.0042 -0.0140 + 0.0028 0.0071 0.0014 -0.0023 -0.0006 + 0.0001 + ( 50.86%) 0.7132* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0002 0.0001 -0.0003 0.0000 + -0.0817 0.0017 -0.0015 -0.1963 0.0043 + -0.0036 0.9765 -0.0194 0.0181 -0.0015 + -0.0005 0.0090 0.0065 -0.0052 -0.0080 + -0.0017 -0.0022 -0.0004 -0.0020 -0.0137 + 0.0032 0.0078 -0.0000 -0.0003 0.0003 + 0.0001 + 35. (0.98888) BD ( 1) C 14 - H 28 + ( 60.46%) 0.7776* C 14 s( 28.52%)p 2.50( 71.38%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5339 0.0108 0.0034 -0.0002 + 0.5880 -0.0138 -0.0052 0.5823 -0.0135 + -0.0046 0.1690 -0.0038 -0.0018 -0.0262 + -0.0075 -0.0050 -0.0022 -0.0023 -0.0023 + 0.0018 -0.0008 -0.0018 0.0049 -0.0059 + -0.0077 -0.0071 -0.0012 0.0042 -0.0009 + 0.0013 + ( 39.54%) 0.6288* H 28 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0006 -0.0010 -0.0162 -0.0161 + -0.0047 + 36. (0.99164) BD ( 1) C 15 - C 16 + ( 50.01%) 0.7072* C 15 s( 35.75%)p 1.79( 64.11%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5979 0.0062 0.0015 -0.0001 + 0.5398 -0.0024 -0.0039 0.5683 0.0352 + -0.0044 0.1595 0.0070 -0.0013 0.0246 + 0.0081 0.0087 0.0016 0.0072 0.0018 + 0.0091 -0.0030 -0.0186 -0.0015 -0.0035 + -0.0042 -0.0043 -0.0009 0.0042 -0.0063 + 0.0028 + ( 49.99%) 0.7070* C 16 s( 35.71%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5975 0.0074 0.0014 0.0002 + -0.5794 -0.0346 0.0041 -0.5290 0.0022 + 0.0037 -0.1570 -0.0022 0.0007 0.0257 + 0.0087 0.0068 0.0027 0.0109 0.0008 + -0.0114 0.0043 -0.0164 -0.0029 0.0036 + 0.0054 0.0041 -0.0006 -0.0038 0.0022 + -0.0063 + 37. (0.98881) BD ( 1) C 15 - H 29 + ( 60.45%) 0.7775* C 15 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5332 0.0103 0.0032 -0.0003 + 0.8154 -0.0185 -0.0082 -0.2211 0.0050 + 0.0022 0.0236 -0.0005 -0.0002 0.0125 + 0.0037 0.0007 -0.0005 0.0054 -0.0002 + -0.0217 -0.0064 0.0005 0.0054 -0.0008 + -0.0116 0.0033 0.0023 0.0027 0.0018 + -0.0020 + ( 39.55%) 0.6289* H 29 s( 99.94%)p 0.00( 0.06%) + -0.9997 0.0006 -0.0010 -0.0227 0.0061 + -0.0007 + 38. (0.99117) BD ( 1) C 16 - C 17 + ( 49.86%) 0.7061* C 16 s( 35.72%)p 1.80( 64.14%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5977 0.0058 0.0019 -0.0003 + 0.7777 0.0294 -0.0063 -0.1863 0.0187 + 0.0029 0.0237 0.0066 -0.0001 -0.0200 + -0.0029 0.0003 0.0008 0.0018 -0.0009 + 0.0185 0.0088 -0.0203 -0.0033 -0.0006 + -0.0072 0.0015 0.0012 0.0001 0.0068 + -0.0035 + ( 50.14%) 0.7081* C 17 s( 35.73%)p 1.79( 64.13%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5976 0.0138 0.0038 0.0001 + -0.7669 -0.0139 0.0023 0.2273 0.0288 + 0.0016 -0.0221 0.0038 0.0012 -0.0005 + -0.0087 0.0053 -0.0014 0.0006 -0.0011 + 0.0281 0.0049 -0.0190 -0.0011 -0.0000 + 0.0068 -0.0025 -0.0005 -0.0006 -0.0031 + 0.0065 + 39. (0.83502) BD ( 2) C 16 - C 17 + ( 49.23%) 0.7016* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0007 -0.0002 0.0009 -0.0000 + -0.0788 0.0015 -0.0012 -0.2024 0.0034 + -0.0036 0.9755 -0.0180 0.0175 -0.0010 + -0.0010 0.0063 0.0082 -0.0079 -0.0073 + -0.0020 -0.0021 -0.0021 -0.0015 -0.0144 + 0.0036 0.0072 0.0030 -0.0001 -0.0000 + -0.0008 + ( 50.77%) 0.7125* C 17 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 0.0079 -0.0003 0.0010 -0.0001 + -0.0842 0.0027 -0.0015 -0.2101 0.0041 + -0.0035 0.9734 -0.0157 0.0181 0.0019 + 0.0024 -0.0063 -0.0118 -0.0069 0.0005 + -0.0036 0.0023 -0.0041 -0.0017 -0.0148 + 0.0019 0.0084 -0.0011 -0.0039 -0.0008 + 0.0011 + 40. (0.98888) BD ( 1) C 16 - H 30 + ( 60.45%) 0.7775* C 16 s( 28.51%)p 2.50( 71.39%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5339 -0.0108 -0.0034 0.0002 + -0.2220 0.0052 0.0024 0.8014 -0.0187 + -0.0066 0.1480 -0.0033 -0.0016 -0.0115 + -0.0045 -0.0045 -0.0005 0.0036 0.0026 + -0.0236 -0.0061 0.0014 -0.0051 -0.0052 + 0.0035 -0.0103 -0.0042 -0.0001 0.0016 + -0.0010 + ( 39.55%) 0.6289* H 30 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0006 0.0010 0.0061 -0.0222 + -0.0041 + 41. (0.98829) BD ( 1) C 17 - H 31 + ( 60.54%) 0.7781* C 17 s( 28.52%)p 2.50( 71.40%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0004 0.5340 -0.0086 -0.0005 0.0006 + 0.5843 -0.0119 -0.0020 0.5853 -0.0109 + -0.0027 0.1725 -0.0029 0.0004 0.0197 + 0.0105 0.0048 0.0025 0.0007 0.0033 + 0.0054 -0.0022 -0.0000 -0.0043 -0.0065 + -0.0074 -0.0071 -0.0017 0.0047 -0.0020 + 0.0014 + ( 39.46%) 0.6282* H 31 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0014 0.0006 -0.0173 -0.0156 + -0.0050 + 42. (0.99081) BD ( 1) C 18 - C 19 + ( 49.83%) 0.7059* C 18 s( 35.78%)p 1.79( 64.10%)d 0.00( 0.11%) + f 0.00( 0.01%) + -0.0000 0.5980 0.0126 0.0034 0.0001 + 0.7653 0.0154 -0.0033 -0.2315 -0.0242 + -0.0011 0.0228 0.0169 0.0015 -0.0042 + -0.0072 -0.0088 0.0040 -0.0032 0.0023 + 0.0259 0.0054 -0.0157 -0.0039 -0.0013 + -0.0052 0.0021 0.0010 -0.0022 0.0036 + -0.0065 + ( 50.17%) 0.7083* C 19 s( 35.20%)p 1.84( 64.65%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 0.5932 0.0116 0.0013 0.0000 + -0.7808 -0.0273 0.0087 0.1879 -0.0122 + -0.0030 -0.0187 0.0171 0.0007 -0.0223 + -0.0015 0.0097 -0.0014 -0.0049 0.0030 + 0.0192 0.0078 -0.0168 -0.0037 -0.0007 + 0.0063 -0.0013 0.0012 0.0008 -0.0071 + 0.0039 + 43. (0.98833) BD ( 1) C 18 - H 32 + ( 60.50%) 0.7778* C 18 s( 28.59%)p 2.49( 71.33%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0003 -0.5347 0.0078 0.0005 -0.0004 + 0.5572 -0.0121 -0.0024 0.4149 -0.0077 + -0.0024 -0.4800 0.0087 0.0018 -0.0164 + -0.0067 0.0143 0.0069 0.0000 0.0055 + -0.0028 -0.0006 -0.0028 -0.0005 0.0081 + -0.0005 0.0063 0.0007 -0.0082 0.0031 + 0.0015 + ( 39.50%) 0.6285* H 32 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0012 -0.0007 -0.0166 -0.0106 + 0.0131 + 44. (0.98820) BD ( 1) C 19 - H 33 + ( 60.98%) 0.7809* C 19 s( 28.89%)p 2.46( 71.03%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0004 -0.5374 0.0081 0.0028 -0.0005 + -0.2439 0.0046 0.0035 0.6306 -0.0126 + -0.0057 -0.5028 0.0107 0.0036 0.0082 + 0.0036 -0.0113 -0.0030 0.0071 0.0082 + 0.0143 0.0055 -0.0053 -0.0009 0.0079 + 0.0028 0.0055 0.0068 0.0031 0.0011 + 0.0023 + ( 39.02%) 0.6247* H 33 s( 99.95%)p 0.00( 0.05%) + -0.9997 -0.0017 -0.0009 0.0069 -0.0176 + 0.0138 + 45. (0.99964) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 -0.0000 + 0.0001 0.0000 -0.0000 -0.0003 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 -0.0000 0.0000 0.0000 -0.0000 + 0.0000 -0.0000 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 + 46. (0.99951) CR ( 1) C 2 s(100.00%) + 1.0000 0.0001 0.0000 0.0000 0.0000 + 0.0001 0.0000 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 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 + 47. (0.99955) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0003 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 0.0000 + 0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + 0.0000 + 48. (0.99960) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 0.0000 0.0003 -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 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 + 49. (0.99960) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -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 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 + 50. (0.99960) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0003 -0.0000 -0.0000 -0.0001 0.0000 + -0.0000 -0.0001 0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 51. (0.99956) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 -0.0002 0.0000 + 0.0000 -0.0003 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 0.0000 + 0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 + 52. (0.99951) CR ( 1) C 8 s(100.00%) + 1.0000 0.0001 0.0000 0.0000 -0.0000 + -0.0001 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 + 53. (0.99955) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0002 -0.0000 -0.0000 0.0001 -0.0000 + -0.0000 -0.0003 0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 54. (0.99956) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0003 -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 -0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 55. (0.99953) CR ( 1) C 11 s(100.00%) + 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 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 56. (0.99953) CR ( 1) C 12 s(100.00%) + 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 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 + 57. (0.99956) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 0.0000 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 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 + 58. (0.99960) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0002 0.0000 + 0.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 + 59. (0.99959) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0003 0.0000 0.0000 0.0001 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 60. (0.99960) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0003 -0.0000 + -0.0000 0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 61. (0.99956) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 0.0000 0.0000 + 0.0002 -0.0000 -0.0000 0.0003 -0.0000 + -0.0000 0.0001 -0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 62. (0.99957) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0003 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 0.0000 0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + -0.0000 + 63. (0.99956) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0001 -0.0000 -0.0000 -0.0003 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 0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 + 64. (0.94324) LP ( 1) C 1 s( 35.40%)p 1.82( 64.52%)d 0.00( 0.07%) + f 0.00( 0.00%) + -0.0004 0.5948 -0.0147 -0.0005 -0.0007 + 0.1803 0.0064 -0.0011 -0.7805 -0.0267 + 0.0034 0.0536 0.0017 -0.0002 0.0030 + -0.0047 -0.0023 0.0004 0.0024 -0.0009 + 0.0048 -0.0096 0.0233 -0.0022 -0.0007 + -0.0009 0.0043 0.0002 -0.0010 0.0007 + -0.0008 + 65. (0.81675) LP ( 2) C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) + f 0.00( 0.01%) + 0.0000 0.0023 -0.0001 0.0001 0.0000 + -0.0035 0.0020 -0.0017 -0.0675 -0.0008 + -0.0009 -0.9973 -0.0175 -0.0069 -0.0034 + 0.0012 0.0041 -0.0013 -0.0169 0.0051 + 0.0029 -0.0009 0.0018 -0.0006 0.0086 + 0.0011 0.0013 -0.0037 -0.0017 0.0011 + 0.0005 + 66. (0.00196) RY*( 1) C 1 s( 0.01%)p99.99( 97.73%)d99.99( 2.22%) + f 3.62( 0.04%) + 0.0000 -0.0001 -0.0066 0.0083 0.0012 + 0.0051 0.3342 -0.0156 0.0022 0.0166 + -0.0046 0.0148 -0.9299 0.0019 0.0012 + 0.0205 -0.0309 -0.0109 0.1270 0.0600 + -0.0010 -0.0191 -0.0233 -0.0090 -0.0025 + 0.0040 -0.0003 0.0023 -0.0010 -0.0168 + -0.0101 + 67. (0.00182) RY*( 2) C 1 s( 3.11%)p28.17( 87.65%)d 2.94( 9.13%) + f 0.03( 0.11%) + 0.0000 0.0188 0.1751 -0.0097 -0.0034 + 0.0056 -0.2078 -0.0030 -0.0241 0.9094 + 0.0356 0.0018 -0.0635 -0.0164 -0.0321 + 0.1172 0.0396 -0.0314 0.0015 0.0071 + -0.0646 0.2611 0.0253 -0.0312 0.0044 + -0.0019 -0.0166 -0.0001 0.0018 0.0213 + -0.0178 + 68. (0.00084) RY*( 3) C 1 s( 0.14%)p99.99( 58.96%)d99.99( 40.37%) + f 3.95( 0.54%) + 0.0000 0.0004 0.0336 -0.0147 -0.0042 + 0.0020 -0.6991 0.0572 -0.0001 -0.1842 + 0.0270 0.0040 -0.2445 0.0555 -0.5713 + 0.0812 0.0321 0.0051 0.0799 -0.0050 + 0.2471 -0.0449 -0.0038 0.0095 -0.0247 + 0.0670 0.0089 -0.0104 0.0062 0.0073 + 0.0013 + 69. (0.00031) RY*( 4) C 1 s( 0.07%)p99.99( 39.65%)d99.99( 58.80%) + f20.00( 1.48%) + 0.0000 0.0002 0.0264 0.0025 -0.0061 + 0.0451 0.5474 0.0850 0.0107 0.1358 + 0.0602 -0.0028 0.2068 0.1503 -0.5778 + 0.3828 0.0429 0.0146 0.0460 -0.1027 + 0.2364 -0.1892 0.0337 0.0076 -0.0392 + 0.1118 0.0225 -0.0082 0.0125 0.0044 + -0.0019 + 70. (0.00024) RY*( 5) C 1 s( 43.79%)p 0.18( 7.94%)d 1.09( 47.91%) + f 0.01( 0.36%) + -0.0000 -0.0037 0.6542 0.0894 -0.0429 + -0.0007 0.0390 -0.0692 -0.0088 -0.1636 + 0.2142 0.0003 0.0070 -0.0189 -0.0404 + 0.0375 0.2631 0.5564 0.0603 0.1420 + -0.2469 0.0638 0.0913 0.0104 0.0030 + 0.0083 -0.0219 0.0248 -0.0424 0.0084 + -0.0244 + 71. (0.00022) RY*( 6) C 1 s( 3.25%)p 3.65( 11.88%)d25.24( 82.03%) + f 0.88( 2.85%) + -0.0000 -0.0010 0.1333 -0.1179 0.0287 + 0.0083 0.0312 0.0626 -0.0299 -0.0488 + -0.3311 0.0016 0.0154 0.0255 -0.0256 + 0.0915 0.2698 -0.0728 -0.0234 0.0105 + -0.0575 0.1380 -0.8013 0.2611 0.0185 + 0.0387 -0.1554 0.0117 0.0395 0.0060 + -0.0271 + 72. (0.00015) RY*( 7) C 1 s( 3.08%)p 1.58( 4.87%)d28.97( 89.22%) + f 0.92( 2.83%) + -0.0000 0.0014 0.0591 0.1603 0.0402 + -0.0000 -0.0462 0.0333 -0.0031 0.1319 + -0.1640 0.0007 -0.0030 0.0334 0.2862 + 0.0262 -0.2800 0.4820 -0.0720 0.0956 + 0.6381 -0.2015 -0.1896 -0.0298 -0.0001 + 0.0167 0.0024 0.0639 -0.1291 -0.0433 + 0.0735 + 73. (0.00009) RY*( 8) C 1 s( 1.51%)p 3.32( 5.01%)d57.73( 87.15%) + f 4.19( 6.33%) + 74. (0.00007) RY*( 9) C 1 s( 32.49%)p 0.32( 10.27%)d 1.72( 56.00%) + f 0.04( 1.24%) + 75. (0.00005) RY*(10) C 1 s( 0.55%)p50.06( 27.61%)d59.44( 32.79%) + f70.79( 39.05%) + 76. (0.00003) RY*(11) C 1 s( 35.92%)p 0.14( 4.85%)d 1.25( 44.96%) + f 0.40( 14.26%) + 77. (0.00002) RY*(12) C 1 s( 0.25%)p99.99( 75.58%)d39.42( 9.81%) + f57.66( 14.35%) + 78. (0.00002) RY*(13) C 1 s( 2.26%)p18.54( 41.95%)d19.89( 45.01%) + f 4.77( 10.79%) + 79. (0.00001) RY*(14) C 1 s( 5.31%)p 9.93( 52.71%)d 7.59( 40.29%) + f 0.32( 1.70%) + 80. (0.00002) RY*(15) C 1 s( 15.82%)p 0.36( 5.77%)d 4.11( 64.95%) + f 0.85( 13.46%) + 81. (0.00002) RY*(16) C 1 s( 32.97%)p 0.39( 12.70%)d 1.33( 43.77%) + f 0.32( 10.56%) + 82. (0.00000) RY*(17) C 1 s( 0.09%)p98.57( 8.84%)d99.99( 90.42%) + f 7.25( 0.65%) + 83. (0.00000) RY*(18) C 1 s( 96.47%)p 0.00( 0.30%)d 0.03( 3.10%) + f 0.00( 0.14%) + 84. (0.00000) RY*(19) C 1 s( 4.79%)p 0.04( 0.18%)d19.70( 94.42%) + f 0.13( 0.61%) + 85. (0.00000) RY*(20) C 1 s( 0.63%)p29.14( 18.41%)d12.76( 8.06%) + f99.99( 72.90%) + 86. (0.00000) RY*(21) C 1 s( 0.46%)p 9.35( 4.27%)d30.56( 13.95%) + f99.99( 81.33%) + 87. (0.00000) RY*(22) C 1 s( 0.29%)p 1.10( 0.31%)d 8.19( 2.34%) + f99.99( 97.06%) + 88. (0.00001) RY*(23) C 1 s( 0.10%)p13.49( 1.36%)d72.83( 7.36%) + f99.99( 91.17%) + 89. (0.00000) RY*(24) C 1 s( 5.02%)p 0.51( 2.54%)d 0.72( 3.63%) + f17.71( 88.81%) + 90. (0.00000) RY*(25) C 1 s( 3.64%)p 2.99( 10.87%)d 2.78( 10.10%) + f20.73( 75.39%) + 91. (0.00000) RY*(26) C 1 s( 8.00%)p 1.02( 8.19%)d 1.48( 11.85%) + f 9.00( 71.97%) + 92. (0.00384) RY*( 1) C 2 s( 1.18%)p78.24( 92.63%)d 5.19( 6.14%) + f 0.04( 0.04%) + 0.0000 0.0037 0.1054 0.0262 0.0051 + 0.0183 -0.7863 -0.0047 0.0050 -0.5539 + 0.0167 -0.0020 -0.0044 -0.0220 0.0379 + 0.1756 0.0406 0.0329 0.0352 -0.0970 + -0.1040 0.0020 0.0035 -0.0704 -0.0128 + 0.0025 -0.0016 -0.0043 -0.0045 -0.0114 + -0.0091 + 93. (0.00169) RY*( 2) C 2 s( 10.79%)p 7.14( 77.04%)d 1.11( 11.98%) + f 0.02( 0.20%) + -0.0000 0.0061 0.3272 0.0280 0.0035 + -0.0059 0.5431 0.0455 -0.0080 -0.6813 + -0.0789 -0.0127 0.0350 0.0378 -0.0763 + 0.0733 0.0658 0.0114 0.0669 -0.0187 + 0.0008 0.3148 -0.0086 0.0113 -0.0036 + -0.0089 -0.0025 0.0130 0.0304 -0.0276 + -0.0029 + 94. (0.00112) RY*( 3) C 2 s( 26.69%)p 1.84( 49.01%)d 0.91( 24.24%) + f 0.00( 0.06%) + 0.0000 -0.0031 0.5158 0.0280 -0.0073 + -0.0056 -0.1290 0.0628 0.0078 0.3792 + -0.1418 -0.0028 0.5524 -0.0189 -0.1856 + 0.1658 0.1616 0.1062 0.2917 -0.0477 + -0.0774 0.2166 0.0390 -0.0356 -0.0057 + -0.0140 0.0114 -0.0014 0.0067 0.0008 + -0.0145 + 95. (0.00089) RY*( 4) C 2 s( 12.37%)p 3.41( 42.15%)d 3.57( 44.13%) + f 0.11( 1.35%) + 0.0000 -0.0012 0.3516 0.0061 -0.0035 + -0.0077 -0.0672 0.0253 0.0039 0.2080 + -0.1049 0.0092 -0.5550 -0.2324 -0.2521 + 0.1217 -0.3309 -0.2401 -0.1590 -0.3149 + -0.0215 0.2542 0.0790 -0.0041 -0.0217 + 0.0394 -0.0493 0.0311 0.0681 -0.0436 + -0.0397 + 96. (0.00054) RY*( 5) C 2 s( 23.71%)p 0.20( 4.75%)d 2.94( 69.71%) + f 0.08( 1.82%) + 0.0000 0.0005 0.4648 -0.1452 -0.0019 + 0.0162 -0.0776 -0.0089 0.0111 0.0771 + -0.0137 -0.0112 -0.1835 -0.0329 0.5869 + -0.3490 0.3337 -0.1266 -0.0976 0.0979 + 0.0544 0.0193 -0.1713 0.2272 0.0032 + -0.0023 -0.0184 0.1128 -0.0238 -0.0397 + 0.0547 + 97. (0.00045) RY*( 6) C 2 s( 2.23%)p11.29( 25.20%)d32.20( 71.89%) + f 0.30( 0.68%) + -0.0000 -0.0056 0.1423 0.0450 0.0041 + -0.0049 -0.0061 -0.0989 0.0009 0.0357 + 0.0969 -0.0118 -0.4399 0.1945 -0.2026 + 0.1904 0.2579 0.1910 0.4935 0.0862 + 0.4726 -0.2498 -0.0258 0.0340 0.0238 + -0.0050 -0.0079 -0.0674 -0.0298 0.0214 + 0.0159 + 98. (0.00038) RY*( 7) C 2 s( 15.08%)p 0.61( 9.20%)d 4.96( 74.76%) + f 0.06( 0.96%) + 0.0000 -0.0058 0.3814 0.0708 0.0181 + -0.0125 -0.0068 -0.1282 0.0167 -0.0818 + 0.0252 0.0250 0.2508 0.0652 -0.0289 + -0.1044 -0.5148 0.1531 -0.3173 0.0508 + 0.4111 -0.3916 -0.1328 -0.0644 0.0513 + -0.0208 -0.0246 -0.0481 -0.0057 -0.0464 + 0.0379 + 99. (0.00026) RY*( 8) C 2 s( 0.23%)p11.31( 2.62%)d99.99( 96.99%) + f 0.65( 0.15%) + 0.0000 0.0006 -0.0097 0.0467 0.0070 + -0.0062 -0.0115 -0.1068 0.0048 -0.0075 + 0.0474 -0.0017 0.0833 -0.0735 0.0445 + 0.4528 -0.1264 -0.1375 -0.0783 0.3105 + 0.0085 -0.0116 0.1906 0.7675 -0.0040 + -0.0163 -0.0169 0.0060 -0.0078 0.0287 + 0.0033 + 100. (0.00008) RY*( 9) C 2 s( 10.87%)p 2.03( 22.11%)d 5.59( 60.74%) + f 0.58( 6.28%) + 101. (0.00008) RY*(10) C 2 s( 21.46%)p 1.21( 25.87%)d 2.17( 46.60%) + f 0.28( 6.07%) + 102. (0.00008) RY*(11) C 2 s( 2.63%)p 1.05( 2.77%)d34.51( 90.69%) + f 1.49( 3.91%) + 103. (0.00004) RY*(12) C 2 s( 0.50%)p99.99( 50.96%)d38.35( 19.28%) + f58.20( 29.26%) + 104. (0.00001) RY*(13) C 2 s( 9.27%)p 7.33( 67.92%)d 2.18( 20.23%) + f 0.28( 2.59%) + 105. (0.00001) RY*(14) C 2 s( 0.47%)p 6.28( 2.95%)d99.99( 94.79%) + f 3.83( 1.80%) + 106. (0.00001) RY*(15) C 2 s( 6.46%)p12.82( 82.77%)d 1.12( 7.23%) + f 0.55( 3.55%) + 107. (0.00001) RY*(16) C 2 s( 48.81%)p 0.02( 0.98%)d 0.87( 42.42%) + f 0.16( 7.80%) + 108. (0.00001) RY*(17) C 2 s( 1.37%)p 4.96( 6.81%)d64.93( 89.08%) + f 2.00( 2.74%) + 109. (0.00000) RY*(18) C 2 s( 0.11%)p34.77( 3.65%)d99.99( 96.08%) + f 1.57( 0.17%) + 110. (0.00000) RY*(19) C 2 s( 96.25%)p 0.02( 1.50%)d 0.02( 2.19%) + f 0.00( 0.06%) + 111. (0.00000) RY*(20) C 2 s( 0.96%)p 0.65( 0.62%)d 3.50( 3.34%) + f99.40( 95.08%) + 112. (0.00000) RY*(21) C 2 s( 0.02%)p18.08( 0.39%)d51.17( 1.10%) + f99.99( 98.48%) + 113. (0.00000) RY*(22) C 2 s( 0.14%)p 5.72( 0.79%)d14.15( 1.96%) + f99.99( 97.11%) + 114. (0.00000) RY*(23) C 2 s( 5.27%)p 0.07( 0.37%)d 1.13( 5.97%) + f16.78( 88.39%) + 115. (0.00001) RY*(24) C 2 s( 0.04%)p99.99( 8.14%)d99.99( 5.83%) + f99.99( 85.99%) + 116. (0.00001) RY*(25) C 2 s( 3.03%)p 3.96( 11.97%)d 2.84( 8.60%) + f25.25( 76.40%) + 117. (0.00000) RY*(26) C 2 s( 0.12%)p61.17( 7.22%)d31.04( 3.66%) + f99.99( 89.01%) + 118. (0.00244) RY*( 1) C 3 s( 0.15%)p99.99( 84.13%)d99.99( 15.57%) + f 1.00( 0.15%) + 0.0000 0.0060 0.0330 0.0187 -0.0028 + 0.0167 0.8160 0.0624 0.0008 -0.0489 + 0.0276 -0.0079 -0.4066 -0.0521 -0.0799 + -0.0932 0.0646 -0.1919 0.0630 -0.0788 + -0.1532 0.2517 0.0484 0.0162 0.0076 + 0.0151 -0.0066 0.0246 0.0174 -0.0154 + -0.0037 + 119. (0.00119) RY*( 2) C 3 s( 11.19%)p 7.42( 82.98%)d 0.51( 5.73%) + f 0.01( 0.11%) + 0.0000 0.0028 0.3324 0.0349 0.0114 + 0.0006 -0.2791 -0.0148 0.0210 -0.7226 + -0.1235 0.0017 -0.4618 0.0229 0.1942 + -0.0364 0.0715 -0.0627 -0.0440 -0.0250 + 0.0550 0.0260 -0.0548 0.0026 0.0060 + -0.0037 0.0152 -0.0155 0.0016 0.0169 + -0.0155 + 120. (0.00080) RY*( 3) C 3 s( 21.88%)p 3.23( 70.74%)d 0.28( 6.20%) + f 0.05( 1.17%) + -0.0000 0.0007 0.4674 -0.0186 0.0074 + -0.0050 0.3344 -0.0852 -0.0139 -0.3468 + 0.0687 0.0088 0.6744 -0.0910 -0.0588 + 0.0614 0.0403 0.0112 -0.0923 -0.0704 + 0.0669 -0.0412 -0.1823 -0.0129 -0.0170 + 0.0207 -0.0063 -0.0126 -0.0358 0.0574 + -0.0789 + 121. (0.00073) RY*( 4) C 3 s( 45.33%)p 0.44( 19.98%)d 0.72( 32.85%) + f 0.04( 1.84%) + -0.0000 0.0032 0.6639 -0.1113 -0.0110 + -0.0089 -0.1444 0.0258 -0.0012 0.3222 + 0.1408 -0.0076 -0.2104 0.1012 -0.3580 + 0.2494 -0.1053 0.0881 0.1018 -0.1495 + -0.0326 0.0437 0.2714 -0.0998 -0.0369 + 0.0566 0.0630 0.0043 0.0193 0.0201 + -0.0952 + 122. (0.00033) RY*( 5) C 3 s( 8.64%)p 1.47( 12.69%)d 9.03( 77.99%) + f 0.08( 0.68%) + -0.0000 -0.0034 0.2629 0.1286 0.0263 + -0.0221 -0.1414 0.0565 -0.0023 0.2435 + 0.1332 0.0102 0.1207 0.1074 0.5399 + -0.1616 0.2055 -0.1126 0.1924 -0.0734 + -0.5012 0.2802 -0.1797 0.0539 0.0183 + -0.0040 0.0355 0.0316 -0.0088 0.0130 + 0.0628 + 123. (0.00028) RY*( 6) C 3 s( 9.89%)p 1.94( 19.19%)d 6.83( 67.52%) + f 0.34( 3.39%) + -0.0000 -0.0082 0.3068 -0.0688 -0.0003 + -0.0156 0.1868 -0.0564 -0.0347 0.3197 + -0.1566 -0.0086 -0.1500 -0.0554 0.4454 + -0.2665 -0.2576 0.1298 -0.3491 0.2163 + 0.3140 -0.2205 -0.0296 0.0761 -0.0328 + 0.0047 0.0544 -0.1354 -0.0585 0.0793 + 0.0428 + 124. (0.00019) RY*( 7) C 3 s( 0.64%)p 8.24( 5.29%)d99.99( 92.83%) + f 1.92( 1.24%) + -0.0000 -0.0009 0.0645 0.0467 0.0092 + -0.0084 -0.0364 -0.0334 -0.0003 0.1911 + -0.0202 -0.0077 -0.1006 -0.0577 -0.0963 + -0.1651 0.3219 -0.4577 0.1486 -0.4005 + 0.2162 -0.5149 -0.2884 -0.0339 0.0609 + -0.0197 -0.0485 0.0205 -0.0674 0.0271 + -0.0144 + 125. (0.00014) RY*( 8) C 3 s( 1.09%)p 2.30( 2.51%)d87.10( 95.15%) + f 1.14( 1.24%) + -0.0000 0.0032 0.0845 -0.0572 -0.0224 + -0.0029 -0.0160 -0.0397 -0.0057 0.1035 + 0.0837 -0.0001 -0.0443 -0.0600 -0.0621 + 0.0856 0.5503 0.0997 0.2208 0.4146 + 0.4264 0.2605 -0.0968 0.3845 0.0364 + -0.0487 0.0082 -0.0131 -0.0608 -0.0390 + -0.0570 + 126. (0.00012) RY*( 9) C 3 s( 1.09%)p 7.06( 7.72%)d77.06( 84.35%) + f 6.25( 6.84%) + 0.0000 -0.0183 0.0146 -0.0667 0.0772 + 0.0080 0.0462 0.1446 0.0114 -0.0912 + 0.1996 0.0017 -0.0628 -0.0433 -0.0214 + -0.0880 -0.4860 0.2162 0.6152 0.0420 + 0.0435 -0.1419 -0.3312 0.2009 0.2170 + -0.0033 -0.0395 -0.0574 0.0291 0.1002 + 0.0744 + 127. (0.00005) RY*(10) C 3 s( 0.70%)p99.99( 70.74%)d21.76( 15.18%) + f19.17( 13.38%) + 128. (0.00004) RY*(11) C 3 s( 47.71%)p 0.09( 4.18%)d 0.69( 33.04%) + f 0.32( 15.07%) + 129. (0.00003) RY*(12) C 3 s( 5.79%)p 1.78( 10.33%)d13.48( 78.09%) + f 1.00( 5.79%) + 130. (0.00000) RY*(13) C 3 s( 1.60%)p 0.92( 1.47%)d60.53( 96.70%) + f 0.14( 0.23%) + 131. (0.00001) RY*(14) C 3 s( 0.25%)p99.99( 90.72%)d34.89( 8.67%) + f 1.42( 0.35%) + 132. (0.00001) RY*(15) C 3 s( 1.13%)p85.97( 96.86%)d 1.41( 1.59%) + f 0.37( 0.42%) + 133. (0.00001) RY*(16) C 3 s( 17.57%)p 0.17( 2.94%)d 4.38( 76.91%) + f 0.15( 2.58%) + 134. (0.00000) RY*(17) C 3 s( 98.04%)p 0.00( 0.12%)d 0.02( 1.78%) + f 0.00( 0.06%) + 135. (0.00001) RY*(18) C 3 s( 0.45%)p12.37( 5.63%)d99.99( 93.68%) + f 0.52( 0.23%) + 136. (0.00000) RY*(19) C 3 s( 7.82%)p 0.04( 0.31%)d11.74( 91.83%) + f 0.01( 0.04%) + 137. (0.00000) RY*(20) C 3 s( 0.13%)p 0.84( 0.11%)d44.62( 5.90%) + f99.99( 93.85%) + 138. (0.00000) RY*(21) C 3 s( 1.82%)p 1.82( 3.31%)d 1.04( 1.89%) + f51.10( 92.98%) + 139. (0.00000) RY*(22) C 3 s( 1.47%)p 0.47( 0.69%)d 0.94( 1.39%) + f65.49( 96.45%) + 140. (0.00000) RY*(23) C 3 s( 0.97%)p 1.75( 1.69%)d 5.10( 4.95%) + f95.27( 92.39%) + 141. (0.00000) RY*(24) C 3 s( 1.29%)p 2.32( 3.00%)d 3.49( 4.51%) + f70.57( 91.20%) + 142. (0.00001) RY*(25) C 3 s( 0.57%)p 3.13( 1.79%)d 3.85( 2.20%) + f99.99( 95.43%) + 143. (0.00000) RY*(26) C 3 s( 12.83%)p 0.09( 1.20%)d 0.24( 3.13%) + f 6.46( 82.84%) + 144. (0.00261) RY*( 1) C 4 s( 1.66%)p50.30( 83.40%)d 8.96( 14.86%) + f 0.05( 0.09%) + -0.0000 0.0066 0.0948 0.0868 0.0047 + 0.0018 0.1531 0.0417 -0.0216 -0.7585 + -0.0402 -0.0122 -0.4792 -0.0403 0.0920 + -0.1506 0.0713 0.0136 -0.0935 0.2167 + 0.0101 -0.2335 -0.0071 0.0425 -0.0108 + 0.0002 0.0125 0.0081 -0.0197 0.0117 + 0.0018 + 145. (0.00107) RY*( 2) C 4 s( 0.38%)p99.99( 93.39%)d16.43( 6.18%) + f 0.14( 0.05%) + -0.0000 -0.0033 0.0604 0.0098 0.0025 + 0.0315 -0.8215 -0.2505 0.0077 -0.3581 + -0.0408 -0.0114 0.2315 0.1079 -0.1118 + 0.1052 -0.1361 0.1027 0.0424 -0.0187 + 0.0515 -0.0628 0.0091 -0.0182 0.0006 + 0.0096 0.0011 0.0045 0.0120 -0.0059 + -0.0155 + 146. (0.00050) RY*( 3) C 4 s( 23.62%)p 1.95( 45.97%)d 1.25( 29.41%) + f 0.04( 1.00%) + 0.0000 -0.0030 0.4749 -0.1029 0.0044 + 0.0093 0.2484 -0.0338 0.0025 -0.2905 + -0.0167 0.0064 0.5479 -0.1088 -0.0383 + -0.0678 0.0610 -0.0026 -0.0648 0.0205 + -0.2800 0.2720 -0.3292 0.1374 0.0064 + 0.0356 0.0422 0.0112 -0.0584 -0.0444 + 0.0381 + 147. (0.00047) RY*( 4) C 4 s( 42.06%)p 0.67( 28.21%)d 0.68( 28.81%) + f 0.02( 0.92%) + 0.0000 -0.0041 0.6295 -0.1558 0.0040 + 0.0046 -0.2450 0.0225 0.0095 0.2004 + -0.1058 -0.0056 -0.4110 0.0348 0.2318 + -0.1407 0.1112 -0.1409 0.2578 -0.2128 + -0.1732 0.1491 0.1349 0.0125 -0.0355 + -0.0479 -0.0146 0.0642 -0.0186 0.0242 + 0.0199 + 148. (0.00026) RY*( 5) C 4 s( 0.90%)p 8.28( 7.45%)d99.99( 90.94%) + f 0.79( 0.71%) + 0.0000 -0.0041 0.0884 -0.0305 0.0157 + -0.0183 0.1626 -0.1794 -0.0055 -0.0664 + 0.0221 -0.0008 -0.0932 -0.0444 -0.2945 + 0.0242 0.1884 0.5401 0.4086 0.0193 + 0.2392 0.2454 -0.0213 -0.4578 -0.0097 + 0.0202 -0.0263 0.0293 0.0560 -0.0038 + 0.0434 + 149. (0.00022) RY*( 6) C 4 s( 2.98%)p 3.06( 9.13%)d28.90( 86.05%) + f 0.62( 1.85%) + 0.0000 -0.0086 0.1536 0.0735 0.0268 + -0.0187 0.2287 -0.0388 -0.0089 -0.0870 + 0.0013 0.0089 -0.1467 0.0887 -0.2527 + 0.6345 -0.3909 0.0410 0.1161 -0.3297 + -0.2614 -0.1862 0.0652 0.1006 0.0897 + 0.0097 -0.0332 0.0239 0.0686 -0.0612 + -0.0139 + 150. (0.00006) RY*( 7) C 4 s( 2.46%)p33.29( 81.80%)d 3.80( 9.35%) + f 2.60( 6.40%) + 151. (0.00006) RY*( 8) C 4 s( 24.51%)p 0.23( 5.59%)d 2.51( 61.39%) + f 0.35( 8.51%) + 152. (0.00003) RY*( 9) C 4 s( 1.60%)p 6.32( 10.10%)d52.97( 84.72%) + f 2.24( 3.59%) + 153. (0.00004) RY*(10) C 4 s( 4.06%)p 4.02( 16.33%)d19.36( 78.63%) + f 0.24( 0.98%) + 154. (0.00002) RY*(11) C 4 s( 4.25%)p 1.01( 4.29%)d20.18( 85.86%) + f 1.32( 5.60%) + 155. (0.00002) RY*(12) C 4 s( 55.34%)p 0.40( 22.05%)d 0.28( 15.52%) + f 0.13( 7.09%) + 156. (0.00000) RY*(13) C 4 s( 96.67%)p 0.00( 0.48%)d 0.03( 2.72%) + f 0.00( 0.13%) + 157. (0.00001) RY*(14) C 4 s( 9.57%)p 8.54( 81.68%)d 0.70( 6.71%) + f 0.21( 2.04%) + 158. (0.00000) RY*(15) C 4 s( 4.08%)p 0.18( 0.74%)d23.33( 95.14%) + f 0.01( 0.04%) + 159. (0.00000) RY*(16) C 4 s( 2.17%)p33.92( 73.64%)d10.31( 22.39%) + f 0.83( 1.80%) + 160. (0.00001) RY*(17) C 4 s( 8.12%)p 1.61( 13.11%)d 9.18( 74.50%) + f 0.53( 4.28%) + 161. (0.00000) RY*(18) C 4 s( 0.04%)p99.99( 14.93%)d99.99( 84.94%) + f 2.06( 0.09%) + 162. (0.00000) RY*(19) C 4 s( 4.37%)p 0.34( 1.49%)d21.53( 94.08%) + f 0.01( 0.06%) + 163. (0.00000) RY*(20) C 4 s( 0.65%)p 0.74( 0.48%)d 7.90( 5.11%) + f99.99( 93.76%) + 164. (0.00000) RY*(21) C 4 s( 1.32%)p 1.31( 1.73%)d 1.76( 2.33%) + f71.66( 94.62%) + 165. (0.00000) RY*(22) C 4 s( 0.09%)p 7.95( 0.68%)d16.32( 1.40%) + f99.99( 97.84%) + 166. (0.00000) RY*(23) C 4 s( 0.49%)p 0.37( 0.18%)d12.05( 5.94%) + f99.99( 93.38%) + 167. (0.00000) RY*(24) C 4 s( 3.40%)p 0.57( 1.93%)d 1.81( 6.16%) + f26.04( 88.51%) + 168. (0.00000) RY*(25) C 4 s( 0.11%)p 9.35( 1.04%)d22.01( 2.45%) + f99.99( 96.39%) + 169. (0.00000) RY*(26) C 4 s( 5.18%)p 0.11( 0.58%)d 0.78( 4.02%) + f17.42( 90.22%) + 170. (0.00262) RY*( 1) C 5 s( 3.47%)p23.77( 82.57%)d 4.00( 13.90%) + f 0.02( 0.06%) + -0.0000 0.0065 0.1748 0.0643 0.0048 + -0.0178 -0.6673 -0.0627 -0.0162 -0.6098 + -0.0513 0.0012 0.0364 -0.0016 -0.1016 + 0.3016 0.0163 0.0684 -0.0358 -0.0886 + 0.0016 0.0340 0.0742 -0.1304 0.0021 + -0.0081 -0.0056 -0.0200 -0.0055 0.0045 + 0.0067 + 171. (0.00113) RY*( 2) C 5 s( 0.03%)p99.99( 78.35%)d99.99( 20.98%) + f22.93( 0.65%) + 0.0000 0.0003 0.0144 0.0087 0.0004 + -0.0086 0.5595 0.1027 0.0116 -0.6126 + -0.1223 0.0223 -0.1487 -0.2164 -0.0151 + 0.0135 -0.2459 0.1497 -0.2157 0.1390 + 0.1660 -0.1808 0.0193 0.0012 -0.0504 + 0.0182 -0.0293 0.0062 0.0270 -0.0377 + -0.0233 + 172. (0.00102) RY*( 3) C 5 s( 0.02%)p99.99( 79.79%)d99.99( 19.63%) + f25.93( 0.56%) + -0.0000 -0.0003 0.0105 0.0100 0.0020 + 0.0134 0.1469 -0.1444 -0.0151 -0.1175 + 0.1714 0.0092 0.8421 -0.0511 0.0574 + -0.0200 -0.1514 0.0151 -0.1659 0.0481 + -0.3298 0.1726 0.0242 0.0222 -0.0202 + 0.0323 -0.0365 -0.0004 -0.0002 0.0442 + 0.0288 + 173. (0.00036) RY*( 4) C 5 s( 25.08%)p 0.72( 18.16%)d 2.21( 55.50%) + f 0.05( 1.26%) + -0.0000 -0.0028 0.4835 -0.1304 0.0072 + 0.0182 -0.2228 0.0054 -0.0197 0.2587 + -0.0924 -0.0199 0.2295 -0.0513 0.1730 + -0.1133 -0.1420 0.1944 -0.2408 0.2191 + 0.4005 -0.4201 -0.0880 0.0605 -0.0743 + 0.0069 0.0107 -0.0348 0.0029 -0.0325 + -0.0679 + 174. (0.00033) RY*( 5) C 5 s( 45.72%)p 0.22( 10.09%)d 0.91( 41.75%) + f 0.05( 2.45%) + 0.0000 -0.0043 0.6543 -0.1703 0.0074 + -0.0107 0.1394 -0.0997 0.0170 -0.1836 + -0.0377 0.0133 -0.1858 0.0361 0.3044 + -0.2498 0.2185 -0.2137 0.0265 -0.0870 + -0.2217 0.2879 -0.1226 0.1168 0.0782 + 0.0109 0.0311 -0.0543 -0.0290 0.1140 + 0.0220 + 175. (0.00016) RY*( 6) C 5 s( 0.07%)p 4.03( 0.28%)d99.99( 99.54%) + f 1.53( 0.11%) + 0.0000 -0.0003 -0.0110 0.0240 0.0028 + -0.0031 -0.0134 -0.0016 0.0028 -0.0002 + 0.0313 -0.0051 -0.0265 0.0306 0.1834 + 0.4321 -0.0601 -0.1722 0.0947 0.2504 + 0.0398 0.0355 0.2693 0.7712 -0.0092 + 0.0125 0.0153 -0.0060 0.0072 -0.0225 + -0.0036 + 176. (0.00008) RY*( 7) C 5 s( 18.47%)p 0.76( 13.99%)d 3.36( 62.07%) + f 0.30( 5.47%) + 177. (0.00007) RY*( 8) C 5 s( 5.67%)p12.82( 72.75%)d 1.52( 8.61%) + f 2.29( 12.97%) + 178. (0.00002) RY*( 9) C 5 s( 0.63%)p 3.87( 2.45%)d99.99( 92.79%) + f 6.54( 4.13%) + 179. (0.00003) RY*(10) C 5 s( 1.14%)p26.53( 30.29%)d58.02( 66.23%) + f 2.05( 2.34%) + 180. (0.00003) RY*(11) C 5 s( 69.41%)p 0.17( 11.75%)d 0.15( 10.55%) + f 0.12( 8.29%) + 181. (0.00000) RY*(12) C 5 s( 1.58%)p12.78( 20.21%)d49.03( 77.56%) + f 0.41( 0.64%) + 182. (0.00000) RY*(13) C 5 s( 0.10%)p99.99( 99.04%)d 9.06( 0.86%) + f 0.04( 0.00%) + 183. (0.00000) RY*(14) C 5 s( 1.31%)p 3.51( 4.61%)d71.54( 93.92%) + f 0.12( 0.15%) + 184. (0.00000) RY*(15) C 5 s( 4.33%)p 0.62( 2.69%)d21.22( 91.91%) + f 0.25( 1.06%) + 185. (0.00000) RY*(16) C 5 s( 9.46%)p 5.86( 55.40%)d 3.55( 33.55%) + f 0.17( 1.59%) + 186. (0.00000) RY*(17) C 5 s( 1.44%)p 1.84( 2.65%)d66.35( 95.66%) + f 0.18( 0.25%) + 187. (0.00000) RY*(18) C 5 s( 0.29%)p10.99( 3.23%)d99.99( 96.44%) + f 0.14( 0.04%) + 188. (0.00000) RY*(19) C 5 s( 98.42%)p 0.00( 0.27%)d 0.01( 1.19%) + f 0.00( 0.12%) + 189. (0.00000) RY*(20) C 5 s( 0.09%)p 8.60( 0.74%)d34.21( 2.96%) + f99.99( 96.21%) + 190. (0.00000) RY*(21) C 5 s( 0.08%)p 5.56( 0.44%)d14.37( 1.13%) + f99.99( 98.35%) + 191. (0.00000) RY*(22) C 5 s( 0.29%)p 3.54( 1.02%)d 5.96( 1.72%) + f99.99( 96.96%) + 192. (0.00000) RY*(23) C 5 s( 8.68%)p 0.06( 0.54%)d 0.26( 2.24%) + f10.20( 88.54%) + 193. (0.00000) RY*(24) C 5 s( 0.18%)p13.10( 2.39%)d 5.20( 0.95%) + f99.99( 96.48%) + 194. (0.00000) RY*(25) C 5 s( 3.53%)p 1.38( 4.87%)d 1.50( 5.31%) + f24.45( 86.30%) + 195. (0.00000) RY*(26) C 5 s( 0.55%)p 3.28( 1.79%)d 4.98( 2.72%) + f99.99( 94.95%) + 196. (0.00262) RY*( 1) C 6 s( 2.22%)p36.82( 81.89%)d 7.11( 15.82%) + f 0.03( 0.06%) + -0.0000 0.0073 0.1430 0.0415 0.0024 + -0.0196 -0.7434 -0.0622 0.0052 0.1886 + 0.0184 0.0134 0.4741 0.0342 0.0475 + -0.1777 0.1343 -0.2232 -0.0462 -0.0017 + -0.0759 0.2157 0.0215 0.0405 0.0164 + -0.0037 -0.0041 -0.0055 -0.0029 0.0086 + 0.0152 + 197. (0.00116) RY*( 2) C 6 s( 0.08%)p99.99( 80.94%)d99.99( 18.48%) + f 6.12( 0.50%) + -0.0000 -0.0021 0.0283 0.0018 -0.0020 + 0.0118 -0.3344 -0.0853 0.0253 -0.7609 + -0.2347 0.0047 -0.2225 -0.0770 -0.1845 + 0.1520 -0.0169 -0.0054 0.1872 -0.1576 + -0.2056 0.1299 0.0604 -0.0681 0.0039 + -0.0171 0.0106 -0.0308 -0.0413 0.0385 + 0.0207 + 198. (0.00047) RY*( 3) C 6 s( 0.44%)p99.99( 70.96%)d62.57( 27.59%) + f 2.29( 1.01%) + 0.0000 -0.0006 0.0664 0.0002 0.0014 + 0.0052 0.3396 -0.0619 -0.0069 -0.3317 + 0.0354 0.0103 0.6819 -0.1183 0.2013 + -0.0707 -0.2473 0.1055 -0.0197 0.0153 + -0.1027 0.0247 0.3587 -0.1329 0.0399 + -0.0395 -0.0360 0.0212 -0.0446 -0.0058 + -0.0563 + 199. (0.00039) RY*( 4) C 6 s( 14.06%)p 1.18( 16.57%)d 4.73( 66.47%) + f 0.21( 2.90%) + -0.0000 -0.0029 0.3735 -0.0321 0.0083 + 0.0149 -0.1843 0.0450 0.0307 -0.3347 + 0.0318 0.0060 -0.1242 -0.0022 0.2918 + -0.3047 -0.1451 0.0691 -0.2725 0.2518 + 0.3839 -0.3727 -0.1543 0.1148 0.0295 + 0.0648 -0.0015 0.0953 0.0976 -0.0536 + -0.0497 + 200. (0.00033) RY*( 5) C 6 s( 62.73%)p 0.09( 5.36%)d 0.48( 29.84%) + f 0.03( 2.07%) + 0.0000 -0.0080 0.7766 -0.1545 0.0167 + -0.0036 0.0276 -0.0661 -0.0173 0.2122 + 0.0128 -0.0098 0.0259 0.0475 -0.3099 + 0.2585 -0.2160 0.1347 0.1637 -0.1786 + 0.0528 -0.0507 0.0246 -0.0779 0.0002 + -0.0490 0.0080 -0.0272 -0.0846 0.0415 + 0.0926 + 201. (0.00025) RY*( 6) C 6 s( 0.24%)p11.05( 2.65%)d99.99( 96.51%) + f 2.52( 0.60%) + 0.0000 0.0000 -0.0326 0.0362 -0.0051 + -0.0048 -0.0192 0.0571 0.0037 0.0778 + -0.0521 -0.0139 -0.0803 0.0861 0.0442 + -0.2394 -0.2257 -0.3304 -0.2155 -0.5201 + -0.3102 -0.4239 -0.0372 -0.3892 0.0266 + 0.0113 0.0368 -0.0197 -0.0190 -0.0381 + -0.0405 + 202. (0.00011) RY*( 7) C 6 s( 18.49%)p 1.18( 21.84%)d 2.95( 54.56%) + f 0.28( 5.11%) + 0.0000 0.0075 0.3443 -0.2458 -0.0773 + 0.0183 0.2151 0.0062 0.0027 -0.1226 + 0.3289 -0.0076 -0.1733 0.1360 0.3063 + -0.1164 0.4329 -0.1793 -0.0633 0.0486 + -0.4088 0.2117 -0.0117 0.0150 0.0927 + 0.0080 -0.0029 -0.1643 0.0171 0.1215 + -0.0196 + 203. (0.00006) RY*( 8) C 6 s( 7.12%)p 9.75( 69.41%)d 1.60( 11.41%) + f 1.69( 12.06%) + 204. (0.00004) RY*( 9) C 6 s( 10.39%)p 0.95( 9.89%)d 6.98( 72.50%) + f 0.69( 7.22%) + 205. (0.00002) RY*(10) C 6 s( 47.76%)p 0.23( 11.07%)d 0.78( 37.44%) + f 0.08( 3.73%) + 206. (0.00001) RY*(11) C 6 s( 8.66%)p 0.71( 6.13%)d 9.53( 82.54%) + f 0.31( 2.67%) + 207. (0.00002) RY*(12) C 6 s( 2.23%)p 3.86( 8.62%)d39.14( 87.34%) + f 0.81( 1.82%) + 208. (0.00000) RY*(13) C 6 s( 2.41%)p 0.87( 2.11%)d39.62( 95.36%) + f 0.05( 0.13%) + 209. (0.00001) RY*(14) C 6 s( 0.02%)p58.31( 0.91%)d99.99( 99.01%) + f 4.38( 0.07%) + 210. (0.00000) RY*(15) C 6 s( 1.60%)p59.06( 94.52%)d 2.34( 3.75%) + f 0.08( 0.14%) + 211. (0.00001) RY*(16) C 6 s( 5.82%)p14.95( 87.05%)d 0.89( 5.17%) + f 0.34( 1.96%) + 212. (0.00000) RY*(17) C 6 s( 98.47%)p 0.00( 0.28%)d 0.01( 1.14%) + f 0.00( 0.11%) + 213. (0.00000) RY*(18) C 6 s( 2.24%)p 8.51( 19.06%)d35.07( 78.50%) + f 0.09( 0.21%) + 214. (0.00000) RY*(19) C 6 s( 1.17%)p 1.42( 1.66%)d82.69( 97.08%) + f 0.07( 0.08%) + 215. (0.00000) RY*(20) C 6 s( 1.07%)p 0.47( 0.51%)d 2.06( 2.21%) + f89.72( 96.21%) + 216. (0.00000) RY*(21) C 6 s( 0.72%)p 0.67( 0.49%)d 1.49( 1.08%) + f99.99( 97.72%) + 217. (0.00000) RY*(22) C 6 s( 0.19%)p 3.88( 0.73%)d 1.81( 0.34%) + f99.99( 98.74%) + 218. (0.00000) RY*(23) C 6 s( 0.23%)p 2.53( 0.59%)d21.39( 4.97%) + f99.99( 94.21%) + 219. (0.00000) RY*(24) C 6 s( 0.41%)p 9.28( 3.81%)d10.93( 4.48%) + f99.99( 91.30%) + 220. (0.00000) RY*(25) C 6 s( 0.33%)p 6.50( 2.12%)d 3.61( 1.18%) + f99.99( 96.37%) + 221. (0.00000) RY*(26) C 6 s( 10.96%)p 0.11( 1.21%)d 0.45( 4.88%) + f 7.57( 82.94%) + 222. (0.00279) RY*( 1) C 7 s( 0.64%)p99.99( 84.80%)d22.72( 14.53%) + f 0.04( 0.03%) + 0.0000 0.0037 0.0296 0.0742 -0.0019 + -0.0031 0.1740 0.0576 0.0175 0.8131 + 0.0835 0.0119 0.3814 0.0215 -0.0598 + -0.0281 -0.0487 0.0884 -0.0840 0.1847 + 0.1209 -0.2712 0.0373 0.0007 0.0012 + 0.0057 0.0029 0.0138 -0.0009 0.0059 + 0.0013 + 223. (0.00117) RY*( 2) C 7 s( 1.35%)p72.03( 97.05%)d 1.13( 1.52%) + f 0.06( 0.09%) + -0.0000 0.0019 0.1139 0.0206 0.0089 + 0.0242 -0.9436 -0.1803 0.0165 0.1253 + -0.0528 -0.0143 0.1367 0.0964 0.0683 + -0.0261 0.0322 0.0087 -0.0231 0.0231 + 0.0009 -0.0658 -0.0559 0.0139 -0.0076 + -0.0207 0.0110 0.0006 -0.0154 0.0054 + -0.0005 + 224. (0.00088) RY*( 3) C 7 s( 6.59%)p13.53( 89.16%)d 0.57( 3.76%) + f 0.08( 0.50%) + 0.0000 -0.0009 0.2564 0.0090 0.0060 + -0.0219 -0.0463 0.0868 -0.0010 0.4026 + 0.0005 -0.0118 -0.8462 0.0560 -0.0883 + 0.0398 0.0398 -0.0275 -0.0257 -0.0518 + -0.0040 -0.0088 -0.1455 0.0351 0.0078 + -0.0231 0.0087 0.0193 0.0299 0.0214 + -0.0509 + 225. (0.00061) RY*( 4) C 7 s( 38.40%)p 0.11( 4.20%)d 1.47( 56.31%) + f 0.03( 1.09%) + -0.0000 0.0021 0.6122 -0.0960 -0.0064 + 0.0082 0.0092 0.0166 0.0037 -0.0450 + 0.0926 0.0001 0.1740 0.0260 -0.4428 + 0.3219 -0.0959 0.1483 0.2667 -0.2146 + -0.1573 0.0614 0.2682 -0.1210 0.0083 + 0.0428 0.0534 0.0107 -0.0277 0.0659 + -0.0299 + 226. (0.00032) RY*( 5) C 7 s( 9.94%)p 1.61( 16.03%)d 7.19( 71.41%) + f 0.26( 2.62%) + 0.0000 -0.0072 0.3018 -0.0907 0.0009 + -0.0310 0.1540 -0.2440 -0.0036 0.1772 + 0.0782 0.0124 0.1409 0.1363 0.3887 + -0.2830 0.3646 -0.1445 0.1632 -0.0578 + -0.3897 0.3646 -0.1197 0.0041 0.0246 + 0.0087 -0.0351 -0.0872 0.0912 -0.0452 + -0.0798 + 227. (0.00020) RY*( 6) C 7 s( 20.32%)p 0.23( 4.62%)d 3.61( 73.41%) + f 0.08( 1.65%) + 0.0000 0.0008 0.4192 0.1628 0.0305 + -0.0128 0.0810 -0.0191 -0.0143 -0.1797 + 0.0691 -0.0061 -0.0225 0.0362 0.4554 + -0.0189 0.1581 -0.0515 0.0752 -0.1015 + 0.5643 -0.3758 0.1281 -0.0813 0.0407 + 0.0761 0.0725 -0.0138 -0.0093 -0.0592 + -0.0035 + 228. (0.00015) RY*( 7) C 7 s( 0.97%)p 8.03( 7.75%)d93.59( 90.33%) + f 1.00( 0.96%) + 0.0000 0.0044 0.0979 0.0062 -0.0019 + -0.0042 0.0240 -0.2016 -0.0031 -0.0912 + 0.1231 0.0003 -0.0524 -0.1000 -0.0822 + -0.0644 0.2046 0.6154 -0.1911 0.4091 + 0.2008 0.2646 -0.1621 -0.3624 0.0191 + -0.0146 0.0258 0.0646 -0.0296 0.0426 + -0.0389 + 229. (0.00010) RY*( 8) C 7 s( 5.31%)p 2.93( 15.54%)d14.34( 76.13%) + f 0.57( 3.02%) + 230. (0.00006) RY*( 9) C 7 s( 10.66%)p 2.72( 28.98%)d 4.74( 50.48%) + f 0.93( 9.88%) + 231. (0.00003) RY*(10) C 7 s( 15.77%)p 2.52( 39.70%)d 2.26( 35.62%) + f 0.56( 8.90%) + 232. (0.00004) RY*(11) C 7 s( 5.82%)p 2.71( 15.78%)d12.61( 73.35%) + f 0.87( 5.05%) + 233. (0.00001) RY*(12) C 7 s( 6.73%)p12.27( 82.63%)d 1.47( 9.90%) + f 0.11( 0.74%) + 234. (0.00002) RY*(13) C 7 s( 51.95%)p 0.10( 5.27%)d 0.67( 34.86%) + f 0.15( 7.93%) + 235. (0.00000) RY*(14) C 7 s( 95.58%)p 0.00( 0.26%)d 0.04( 4.06%) + f 0.00( 0.10%) + 236. (0.00000) RY*(15) C 7 s( 4.45%)p 0.34( 1.50%)d21.10( 93.99%) + f 0.01( 0.06%) + 237. (0.00000) RY*(16) C 7 s( 3.14%)p 0.77( 2.42%)d30.06( 94.27%) + f 0.06( 0.18%) + 238. (0.00000) RY*(17) C 7 s( 3.09%)p27.68( 85.57%)d 3.63( 11.21%) + f 0.04( 0.12%) + 239. (0.00000) RY*(18) C 7 s( 6.74%)p 0.60( 4.04%)d13.22( 89.18%) + f 0.01( 0.03%) + 240. (0.00000) RY*(19) C 7 s( 2.93%)p 1.50( 4.39%)d31.54( 92.46%) + f 0.08( 0.22%) + 241. (0.00000) RY*(20) C 7 s( 0.50%)p 0.41( 0.20%)d 9.30( 4.61%) + f99.99( 94.70%) + 242. (0.00000) RY*(21) C 7 s( 1.48%)p 0.27( 0.40%)d 1.14( 1.69%) + f65.10( 96.43%) + 243. (0.00000) RY*(22) C 7 s( 0.03%)p31.24( 0.97%)d81.98( 2.54%) + f99.99( 96.47%) + 244. (0.00000) RY*(23) C 7 s( 0.31%)p 0.89( 0.28%)d 9.20( 2.86%) + f99.99( 96.55%) + 245. (0.00000) RY*(24) C 7 s( 1.96%)p 1.91( 3.74%)d 1.60( 3.14%) + f46.46( 91.15%) + 246. (0.00000) RY*(25) C 7 s( 1.16%)p 2.20( 2.54%)d 2.67( 3.09%) + f80.64( 93.21%) + 247. (0.00001) RY*(26) C 7 s( 4.23%)p 0.60( 2.53%)d 1.18( 4.99%) + f20.85( 88.25%) + 248. (0.00359) RY*( 1) C 8 s( 0.78%)p99.99( 92.83%)d 8.21( 6.37%) + f 0.04( 0.03%) + 0.0000 0.0036 0.0827 0.0299 0.0036 + -0.0198 0.9527 -0.0182 -0.0050 -0.1246 + 0.0241 -0.0009 0.0569 0.0233 -0.1131 + -0.1185 0.0636 0.0025 0.0053 0.0849 + -0.0246 0.1309 0.0091 -0.0882 0.0076 + -0.0058 0.0040 0.0051 -0.0061 0.0096 + 0.0038 + 249. (0.00170) RY*( 2) C 8 s( 10.27%)p 7.58( 77.85%)d 1.14( 11.74%) + f 0.01( 0.14%) + -0.0000 0.0063 0.3197 0.0216 0.0044 + 0.0076 -0.1578 -0.0074 -0.0041 -0.8625 + -0.0816 0.0129 0.0307 -0.0438 0.0610 + 0.1931 0.0785 -0.0101 -0.0394 0.0682 + -0.0636 0.2420 -0.0022 -0.0354 0.0070 + 0.0033 -0.0021 -0.0302 0.0124 0.0025 + 0.0153 + 250. (0.00117) RY*( 3) C 8 s( 22.38%)p 2.25( 50.42%)d 1.21( 27.12%) + f 0.00( 0.08%) + 0.0000 -0.0025 0.4725 0.0229 -0.0079 + 0.0017 -0.0165 -0.0227 0.0113 0.3196 + -0.1511 0.0033 -0.6151 0.0016 0.1013 + 0.0622 0.2703 0.0823 -0.2072 0.1247 + -0.2121 0.2282 0.0915 -0.1151 0.0018 + 0.0024 0.0134 -0.0014 0.0171 0.0143 + -0.0114 + 251. (0.00094) RY*( 4) C 8 s( 14.33%)p 2.80( 40.08%)d 3.11( 44.49%) + f 0.08( 1.10%) + 0.0000 -0.0005 0.3785 0.0071 -0.0030 + 0.0051 -0.0521 0.0046 0.0028 0.2724 + -0.0476 -0.0114 0.5174 0.2319 0.1164 + 0.0585 -0.3710 -0.3216 -0.0259 0.1988 + -0.2221 0.2979 0.0926 -0.0094 0.0288 + -0.0172 -0.0546 -0.0530 0.0314 0.0507 + 0.0222 + 252. (0.00048) RY*( 5) C 8 s( 12.49%)p 1.95( 24.32%)d 5.02( 62.71%) + f 0.04( 0.49%) + -0.0000 -0.0043 0.3460 -0.0719 0.0012 + -0.0087 -0.0072 0.0351 0.0037 0.1302 + 0.0662 0.0176 0.4584 -0.1003 0.2804 + -0.0161 0.5790 0.1164 -0.1285 -0.0169 + 0.3494 -0.2129 -0.1133 -0.0488 -0.0265 + 0.0211 0.0016 0.0320 -0.0345 -0.0341 + 0.0181 + 253. (0.00044) RY*( 6) C 8 s( 8.91%)p 0.48( 4.31%)d 9.52( 84.83%) + f 0.22( 1.95%) + 0.0000 0.0027 0.2625 -0.1418 -0.0078 + -0.0171 0.0100 -0.0456 -0.0039 0.0883 + -0.0997 0.0044 -0.0684 0.1348 -0.5709 + 0.3821 0.1544 -0.2786 0.3684 -0.1048 + 0.2254 -0.0581 -0.1234 0.2425 0.0064 + 0.0095 -0.0191 -0.0745 -0.1157 -0.0092 + 0.0057 + 254. (0.00038) RY*( 7) C 8 s( 23.66%)p 0.38( 9.06%)d 2.81( 66.45%) + f 0.04( 0.83%) + 0.0000 -0.0055 0.4834 0.0514 0.0182 + 0.0003 0.0615 0.1402 0.0186 -0.0500 + 0.0764 -0.0233 -0.2239 -0.0883 0.1735 + -0.2442 -0.5400 0.1436 0.1251 -0.0903 + 0.3432 -0.2479 -0.1622 0.1821 -0.0316 + 0.0308 -0.0306 0.0019 0.0158 -0.0312 + 0.0646 + 255. (0.00025) RY*( 8) C 8 s( 0.14%)p12.00( 1.71%)d99.99( 97.98%) + f 1.13( 0.16%) + 0.0000 -0.0012 0.0291 -0.0236 -0.0047 + 0.0002 0.0194 -0.0329 0.0105 0.0009 + -0.1182 0.0033 -0.0265 -0.0297 -0.0142 + 0.2873 -0.1742 -0.0676 0.0716 0.1337 + -0.0430 -0.3939 -0.2558 -0.7853 -0.0138 + -0.0141 -0.0099 -0.0248 0.0052 0.0132 + 0.0174 + 256. (0.00009) RY*( 9) C 8 s( 1.54%)p 7.41( 11.43%)d53.17( 81.94%) + f 3.30( 5.09%) + 257. (0.00007) RY*(10) C 8 s( 25.40%)p 0.90( 22.90%)d 1.84( 46.81%) + f 0.19( 4.89%) + 258. (0.00008) RY*(11) C 8 s( 7.69%)p 1.76( 13.52%)d 9.84( 75.65%) + f 0.41( 3.14%) + 259. (0.00001) RY*(12) C 8 s( 0.89%)p94.06( 83.75%)d 4.96( 4.41%) + f12.29( 10.95%) + 260. (0.00001) RY*(13) C 8 s( 0.70%)p70.70( 49.82%)d41.55( 29.27%) + f28.67( 20.20%) + 261. (0.00001) RY*(14) C 8 s( 2.78%)p 0.44( 1.22%)d30.92( 85.98%) + f 3.60( 10.01%) + 262. (0.00002) RY*(15) C 8 s( 60.07%)p 0.08( 4.66%)d 0.44( 26.23%) + f 0.15( 9.05%) + 263. (0.00002) RY*(16) C 8 s( 3.93%)p 2.24( 8.80%)d17.09( 67.18%) + f 5.11( 20.10%) + 264. (0.00002) RY*(17) C 8 s( 0.36%)p99.99( 62.03%)d84.20( 29.98%) + f21.42( 7.63%) + 265. (0.00001) RY*(18) C 8 s( 0.38%)p 1.61( 0.62%)d99.99( 98.97%) + f 0.07( 0.03%) + 266. (0.00000) RY*(19) C 8 s( 94.35%)p 0.00( 0.36%)d 0.05( 4.89%) + f 0.00( 0.39%) + 267. (0.00000) RY*(20) C 8 s( 0.21%)p28.32( 6.05%)d21.06( 4.50%) + f99.99( 89.23%) + 268. (0.00000) RY*(21) C 8 s( 0.95%)p 8.35( 7.92%)d 2.02( 1.91%) + f94.10( 89.22%) + 269. (0.00000) RY*(22) C 8 s( 0.56%)p 6.70( 3.73%)d32.74( 18.20%) + f99.99( 77.52%) + 270. (0.00000) RY*(23) C 8 s( 0.10%)p 8.41( 0.88%)d62.47( 6.51%) + f99.99( 92.51%) + 271. (0.00000) RY*(24) C 8 s( 5.05%)p 3.14( 15.83%)d 0.99( 4.98%) + f14.69( 74.15%) + 272. (0.00000) RY*(25) C 8 s( 1.09%)p 0.16( 0.17%)d 1.46( 1.59%) + f89.10( 97.15%) + 273. (0.00000) RY*(26) C 8 s( 1.03%)p 5.97( 6.13%)d 8.70( 8.94%) + f81.65( 83.90%) + 274. (0.00204) RY*( 1) C 9 s( 1.23%)p70.32( 86.62%)d 9.73( 11.98%) + f 0.14( 0.17%) + 0.0000 -0.0033 0.1090 -0.0194 0.0072 + 0.0156 0.7047 0.0746 0.0075 0.3862 + 0.0156 -0.0069 -0.4581 -0.0661 0.0678 + -0.2470 -0.0443 0.2199 0.0158 0.0303 + 0.0199 -0.0253 0.0105 -0.0401 0.0111 + -0.0129 0.0188 0.0123 0.0042 0.0252 + -0.0163 + 275. (0.00127) RY*( 2) C 9 s( 8.49%)p10.12( 85.91%)d 0.62( 5.29%) + f 0.04( 0.30%) + 0.0000 0.0055 0.2911 -0.0027 0.0110 + -0.0108 0.5738 0.0973 0.0153 -0.4742 + -0.0818 -0.0029 0.5368 -0.0160 -0.0322 + 0.0220 0.0099 -0.0573 0.1199 -0.0158 + 0.1708 -0.0214 -0.0615 0.0028 -0.0109 + -0.0098 0.0288 0.0247 0.0029 0.0200 + -0.0314 + 276. (0.00077) RY*( 3) C 9 s( 12.17%)p 6.47( 78.72%)d 0.70( 8.49%) + f 0.05( 0.61%) + 0.0000 -0.0000 0.3488 -0.0013 0.0092 + 0.0097 -0.1490 0.0452 -0.0150 -0.5963 + 0.0716 -0.0110 -0.6288 0.0795 0.0648 + -0.0360 0.0631 -0.0171 0.0676 0.0228 + 0.0969 -0.0284 -0.2432 0.0270 0.0219 + 0.0029 -0.0019 0.0425 0.0068 0.0237 + -0.0569 + 277. (0.00052) RY*( 4) C 9 s( 71.73%)p 0.30( 21.58%)d 0.09( 6.24%) + f 0.01( 0.46%) + 0.0000 -0.0052 0.8418 -0.0930 -0.0042 + 0.0243 -0.2529 -0.0592 -0.0041 0.3484 + 0.0197 0.0076 0.1533 -0.0488 -0.0626 + -0.0335 -0.1212 0.0174 -0.1054 0.1469 + 0.0396 0.0427 0.0479 -0.0628 -0.0042 + -0.0325 0.0219 0.0302 0.0344 0.0198 + -0.0226 + 278. (0.00034) RY*( 5) C 9 s( 2.87%)p 2.87( 8.23%)d30.54( 87.53%) + f 0.48( 1.37%) + 0.0000 -0.0012 0.0313 0.1636 0.0303 + 0.0174 0.1212 -0.1234 0.0047 0.1568 + 0.0215 -0.0084 -0.1343 -0.0942 -0.6748 + 0.4009 0.3537 -0.1718 -0.0864 -0.0315 + 0.2051 -0.0416 -0.1924 0.1240 -0.0422 + 0.0272 0.0175 -0.0049 -0.0325 -0.0985 + 0.0117 + 279. (0.00023) RY*( 6) C 9 s( 0.39%)p19.06( 7.40%)d99.99( 88.79%) + f 8.79( 3.42%) + 0.0000 -0.0027 0.0269 0.0515 0.0224 + -0.0231 0.1558 -0.1302 0.0249 -0.1186 + 0.1304 -0.0113 0.0213 -0.0010 0.0978 + -0.1496 0.3295 -0.2875 -0.5657 0.3090 + -0.4318 0.2221 -0.0160 -0.1146 -0.0921 + 0.0592 -0.1205 -0.0809 -0.0307 0.0118 + 0.0065 + 280. (0.00018) RY*( 7) C 9 s( 0.29%)p35.53( 10.27%)d99.99( 87.88%) + f 5.40( 1.56%) + 0.0000 0.0029 0.0475 0.0235 -0.0082 + 0.0121 -0.0582 0.0850 -0.0045 0.2613 + -0.0064 0.0065 0.0944 0.1211 0.3768 + -0.2395 0.4735 -0.3905 0.1587 -0.1206 + 0.1691 -0.3667 -0.2657 0.1714 -0.0318 + 0.0672 -0.0045 0.0683 -0.0482 0.0553 + 0.0023 + 281. (0.00014) RY*( 8) C 9 s( 0.87%)p 1.99( 1.73%)d99.99( 96.58%) + f 0.94( 0.82%) + 0.0000 0.0009 -0.0518 0.0753 0.0184 + -0.0010 -0.0012 0.0835 -0.0044 -0.0100 + -0.0923 -0.0068 -0.0378 -0.0150 -0.3569 + -0.2598 -0.3981 -0.4330 0.1411 0.1360 + -0.2491 -0.4199 -0.1191 -0.3660 0.0099 + -0.0014 -0.0334 0.0342 -0.0623 0.0182 + -0.0397 + 282. (0.00007) RY*( 9) C 9 s( 3.01%)p 2.61( 7.88%)d27.77( 83.71%) + f 1.79( 5.39%) + 283. (0.00005) RY*(10) C 9 s( 3.63%)p 4.02( 14.59%)d21.46( 77.90%) + f 1.07( 3.88%) + 284. (0.00003) RY*(11) C 9 s( 68.51%)p 0.08( 5.78%)d 0.20( 13.43%) + f 0.18( 12.28%) + 285. (0.00003) RY*(12) C 9 s( 2.79%)p21.74( 60.74%)d 9.99( 27.91%) + f 3.06( 8.55%) + 286. (0.00002) RY*(13) C 9 s( 0.23%)p99.99( 83.61%)d39.39( 9.09%) + f30.60( 7.06%) + 287. (0.00000) RY*(14) C 9 s( 98.62%)p 0.00( 0.29%)d 0.01( 0.97%) + f 0.00( 0.11%) + 288. (0.00000) RY*(15) C 9 s( 1.03%)p 0.63( 0.65%)d95.32( 98.07%) + f 0.25( 0.26%) + 289. (0.00001) RY*(16) C 9 s( 6.08%)p 0.51( 3.11%)d14.85( 90.31%) + f 0.08( 0.50%) + 290. (0.00001) RY*(17) C 9 s( 2.50%)p35.83( 89.43%)d 2.98( 7.45%) + f 0.25( 0.63%) + 291. (0.00000) RY*(18) C 9 s( 0.19%)p52.35( 9.95%)d99.99( 88.70%) + f 6.13( 1.16%) + 292. (0.00000) RY*(19) C 9 s( 1.23%)p 2.79( 3.43%)d77.16( 95.01%) + f 0.27( 0.33%) + 293. (0.00000) RY*(20) C 9 s( 0.06%)p16.78( 0.94%)d66.55( 3.74%) + f99.99( 95.25%) + 294. (0.00000) RY*(21) C 9 s( 1.06%)p 7.63( 8.10%)d 2.15( 2.28%) + f83.45( 88.56%) + 295. (0.00000) RY*(22) C 9 s( 2.34%)p 0.44( 1.03%)d 1.09( 2.55%) + f40.14( 94.07%) + 296. (0.00000) RY*(23) C 9 s( 1.49%)p 2.37( 3.53%)d 1.27( 1.89%) + f62.42( 93.09%) + 297. (0.00000) RY*(24) C 9 s( 2.32%)p 1.23( 2.84%)d 0.82( 1.90%) + f40.14( 92.95%) + 298. (0.00000) RY*(25) C 9 s( 2.98%)p 0.37( 1.10%)d 0.36( 1.07%) + f31.81( 94.85%) + 299. (0.00000) RY*(26) C 9 s( 3.93%)p 0.74( 2.92%)d 0.22( 0.85%) + f23.51( 92.30%) + 300. (0.00214) RY*( 1) C 10 s( 0.23%)p99.99( 87.26%)d54.06( 12.31%) + f 0.89( 0.20%) + 0.0000 0.0033 0.0405 0.0250 0.0015 + 0.0115 0.1744 0.0036 -0.0125 -0.7158 + -0.0866 0.0073 0.5598 0.0923 -0.0273 + -0.1015 -0.0351 0.1494 0.0056 -0.1388 + 0.0935 -0.2267 -0.0545 0.0783 -0.0220 + -0.0251 -0.0080 -0.0066 -0.0042 0.0131 + -0.0250 + 301. (0.00103) RY*( 2) C 10 s( 3.38%)p26.72( 90.20%)d 1.78( 5.99%) + f 0.13( 0.43%) + -0.0000 -0.0069 0.1835 0.0039 -0.0027 + -0.0266 0.8958 0.1005 -0.0053 -0.0624 + 0.0692 0.0053 -0.2826 -0.0138 0.0612 + 0.0058 -0.0122 0.0262 -0.0816 0.0481 + -0.1896 0.0483 0.0855 -0.0270 0.0194 + 0.0294 -0.0109 0.0009 -0.0014 -0.0186 + 0.0510 + 302. (0.00061) RY*( 3) C 10 s( 4.55%)p16.09( 73.14%)d 4.78( 21.74%) + f 0.13( 0.58%) + -0.0000 0.0020 0.2028 -0.0659 0.0023 + -0.0081 -0.2573 0.0004 -0.0139 -0.5285 + 0.2029 -0.0135 -0.5588 0.1788 -0.0204 + 0.2333 0.1843 0.0508 0.0695 -0.0206 + -0.1105 0.0641 -0.3227 0.0144 -0.0115 + 0.0009 0.0252 0.0169 -0.0425 0.0051 + 0.0536 + 303. (0.00048) RY*( 4) C 10 s( 52.72%)p 0.25( 13.19%)d 0.62( 32.51%) + f 0.03( 1.58%) + -0.0000 0.0011 0.6940 -0.2133 0.0046 + -0.0102 -0.1020 -0.0247 -0.0002 0.0677 + 0.0235 0.0069 0.3326 -0.0700 -0.2484 + 0.1476 0.2836 -0.1712 -0.1184 0.1668 + -0.1988 0.1308 0.1745 -0.0550 0.0466 + 0.0697 -0.0013 -0.0295 -0.0451 -0.0507 + 0.0578 + 304. (0.00030) RY*( 5) C 10 s( 1.91%)p 7.98( 15.26%)d42.52( 81.31%) + f 0.80( 1.52%) + -0.0000 -0.0004 0.1310 -0.0423 -0.0133 + -0.0169 0.0516 -0.0789 0.0103 -0.0544 + -0.1928 0.0119 -0.1924 -0.2569 -0.5714 + -0.1721 -0.3577 -0.3382 0.2704 -0.0731 + 0.1214 -0.0557 -0.1012 0.3289 0.0215 + -0.0941 0.0131 0.0595 -0.0421 -0.0008 + 0.0207 + 305. (0.00024) RY*( 6) C 10 s( 2.39%)p 5.18( 12.41%)d34.16( 81.79%) + f 1.42( 3.40%) + 0.0000 -0.0044 -0.1061 0.1116 0.0146 + 0.0275 -0.1956 0.0157 -0.0000 -0.2307 + -0.1720 -0.0002 -0.0375 -0.0257 0.0132 + -0.2892 -0.3500 -0.0098 -0.3189 0.2181 + -0.5863 0.3085 0.1510 0.0223 -0.0889 + -0.0592 -0.1028 -0.0370 0.0661 -0.0331 + 0.0722 + 306. (0.00013) RY*( 7) C 10 s( 35.20%)p 0.14( 5.08%)d 1.65( 58.03%) + f 0.05( 1.69%) + 0.0000 -0.0066 0.5321 0.2610 -0.0253 + -0.0071 -0.0789 0.1216 0.0163 0.0771 + -0.1166 -0.0099 -0.0898 0.0421 0.1768 + -0.4175 -0.1986 0.3502 0.0676 0.1371 + 0.3436 0.1362 -0.1487 -0.1749 -0.0153 + -0.0612 0.0454 0.0543 0.0342 0.0489 + -0.0661 + 307. (0.00007) RY*( 8) C 10 s( 1.08%)p16.76( 18.09%)d67.09( 72.37%) + f 7.84( 8.46%) + 308. (0.00007) RY*( 9) C 10 s( 0.63%)p35.43( 22.23%)d99.99( 74.36%) + f 4.42( 2.77%) + 309. (0.00005) RY*(10) C 10 s( 7.39%)p 1.00( 7.41%)d10.89( 80.47%) + f 0.64( 4.73%) + 310. (0.00001) RY*(11) C 10 s( 82.43%)p 0.01( 0.95%)d 0.19( 15.51%) + f 0.01( 1.11%) + 311. (0.00001) RY*(12) C 10 s( 0.58%)p99.99( 82.35%)d29.39( 16.97%) + f 0.18( 0.10%) + 312. (0.00001) RY*(13) C 10 s( 0.32%)p99.99( 64.21%)d93.46( 29.96%) + f17.17( 5.51%) + 313. (0.00001) RY*(14) C 10 s( 0.24%)p32.22( 7.83%)d99.99( 91.90%) + f 0.11( 0.03%) + 314. (0.00000) RY*(15) C 10 s( 2.57%)p 1.51( 3.87%)d36.34( 93.52%) + f 0.01( 0.03%) + 315. (0.00001) RY*(16) C 10 s( 0.07%)p99.99( 83.45%)d99.99( 16.04%) + f 6.41( 0.43%) + 316. (0.00001) RY*(17) C 10 s( 1.47%)p 3.24( 4.74%)d63.95( 93.71%) + f 0.05( 0.08%) + 317. (0.00000) RY*(18) C 10 s( 98.77%)p 0.01( 0.75%)d 0.00( 0.39%) + f 0.00( 0.09%) + 318. (0.00001) RY*(19) C 10 s( 0.89%)p 2.25( 2.00%)d99.99( 97.01%) + f 0.12( 0.11%) + 319. (0.00000) RY*(20) C 10 s( 1.32%)p 0.35( 0.46%)d 3.74( 4.91%) + f70.93( 93.31%) + 320. (0.00000) RY*(21) C 10 s( 0.49%)p 0.85( 0.42%)d 4.03( 1.98%) + f99.99( 97.11%) + 321. (0.00000) RY*(22) C 10 s( 0.59%)p 5.07( 3.00%)d 7.08( 4.19%) + f99.99( 92.23%) + 322. (0.00000) RY*(23) C 10 s( 0.59%)p 1.40( 0.82%)d 7.85( 4.60%) + f99.99( 93.99%) + 323. (0.00000) RY*(24) C 10 s( 0.17%)p 6.35( 1.07%)d27.96( 4.72%) + f99.99( 94.04%) + 324. (0.00000) RY*(25) C 10 s( 0.05%)p 1.41( 0.07%)d15.18( 0.77%) + f99.99( 99.11%) + 325. (0.00001) RY*(26) C 10 s( 0.09%)p 1.44( 0.13%)d26.91( 2.49%) + f99.99( 97.28%) + 326. (0.00327) RY*( 1) C 11 s( 3.75%)p22.54( 84.57%)d 3.10( 11.62%) + f 0.01( 0.05%) + -0.0000 0.0059 0.1812 0.0683 0.0009 + 0.0146 -0.8755 -0.0072 -0.0054 0.2774 + -0.0280 -0.0010 -0.0297 0.0171 0.1574 + -0.1182 -0.0861 0.0479 -0.0070 0.1097 + -0.0955 0.1769 0.0849 -0.0896 0.0186 + -0.0042 0.0094 0.0011 -0.0015 0.0090 + 0.0018 + 327. (0.00238) RY*( 2) C 11 s( 0.00%)p 1.00( 94.89%)d 0.05( 5.04%) + f 0.00( 0.07%) + -0.0000 0.0001 0.0023 -0.0014 -0.0002 + 0.0008 -0.2659 -0.0058 0.0030 -0.9150 + -0.0226 0.0101 -0.2007 0.0054 0.1027 + -0.1679 0.0228 -0.0284 -0.0086 0.0068 + 0.0499 -0.0877 0.0031 -0.0030 0.0017 + 0.0019 0.0106 -0.0038 0.0033 0.0167 + 0.0155 + 328. (0.00084) RY*( 3) C 11 s( 0.11%)p99.99( 90.59%)d81.56( 8.93%) + f 3.37( 0.37%) + 0.0000 0.0003 0.0276 -0.0181 -0.0030 + 0.0016 0.1392 0.0101 0.0095 0.1862 + -0.0750 -0.0083 -0.9162 0.0810 0.2308 + 0.0393 -0.0840 -0.1175 -0.0076 0.0370 + 0.1030 0.0331 0.0037 -0.0212 -0.0005 + 0.0166 0.0440 0.0296 -0.0207 -0.0116 + 0.0061 + 329. (0.00066) RY*( 4) C 11 s( 2.05%)p21.51( 44.07%)d25.32( 51.86%) + f 0.98( 2.01%) + 0.0000 0.0025 0.1113 -0.0895 -0.0090 + -0.0050 0.1662 -0.0815 -0.0031 0.0135 + -0.4400 0.0037 0.2416 0.3927 0.5165 + -0.2103 -0.3178 0.2233 0.1043 -0.0390 + 0.1584 -0.1144 0.0688 -0.0378 0.1100 + 0.0170 0.0669 0.0348 0.0207 -0.0402 + 0.0023 + 330. (0.00040) RY*( 5) C 11 s( 1.17%)p16.60( 19.36%)d66.12( 77.10%) + f 2.03( 2.37%) + -0.0000 0.0012 0.0702 0.0811 0.0127 + 0.0108 -0.1751 -0.3693 -0.0045 0.0573 + -0.0607 -0.0013 -0.0313 0.1360 -0.2540 + 0.0983 0.1616 -0.0558 0.5363 -0.0976 + 0.5055 -0.1639 -0.1726 0.2414 0.0046 + -0.0293 0.0423 0.0689 0.0343 0.0577 + -0.1086 + 331. (0.00028) RY*( 6) C 11 s( 48.88%)p 0.10( 5.05%)d 0.92( 45.02%) + f 0.02( 1.04%) + -0.0000 -0.0029 0.6622 -0.2244 0.0051 + -0.0053 0.0953 -0.1413 -0.0037 -0.0538 + 0.0715 0.0023 0.0441 -0.1070 -0.0881 + -0.0700 -0.2458 -0.1428 -0.2900 0.0532 + 0.0963 0.2531 -0.2402 0.3725 -0.0173 + -0.0180 0.0116 0.0617 0.0287 -0.0532 + 0.0468 + 332. (0.00026) RY*( 7) C 11 s( 4.42%)p 1.57( 6.92%)d19.80( 87.43%) + f 0.28( 1.23%) + -0.0000 -0.0036 0.2076 -0.0324 0.0027 + 0.0021 -0.0126 0.1737 -0.0021 -0.0429 + -0.0866 0.0146 0.0457 -0.1651 -0.2142 + 0.2306 -0.4829 -0.2716 0.1793 0.1662 + 0.0853 -0.2879 -0.0820 -0.5583 -0.0147 + 0.0168 -0.0133 0.0860 -0.0539 0.0234 + -0.0270 + 333. (0.00023) RY*( 8) C 11 s( 16.28%)p 0.47( 7.68%)d 4.58( 74.60%) + f 0.09( 1.45%) + -0.0000 -0.0065 0.3891 -0.1059 0.0113 + 0.0035 -0.0277 0.2325 0.0056 0.0439 + 0.0433 -0.0075 -0.0292 0.1313 0.0273 + 0.1171 0.5133 0.3405 -0.2947 -0.0019 + 0.2479 -0.3038 -0.1571 -0.2945 0.0132 + 0.0049 -0.0042 -0.0835 0.0742 0.0238 + -0.0348 + 334. (0.00019) RY*( 9) C 11 s( 9.12%)p 4.24( 38.69%)d 5.29( 48.23%) + f 0.43( 3.96%) + 0.0000 0.0057 0.2883 0.0823 -0.0362 + -0.0016 0.1172 0.1814 0.0003 0.0416 + 0.3532 -0.0012 -0.0279 -0.4615 0.2718 + -0.2511 -0.0182 0.1991 0.4644 -0.0770 + -0.0258 -0.1731 0.2091 0.0973 -0.0208 + -0.0008 -0.0858 -0.0824 0.1478 0.0126 + 0.0550 + 335. (0.00011) RY*(10) C 11 s( 2.40%)p 7.08( 16.96%)d31.20( 74.74%) + f 2.47( 5.91%) + -0.0000 0.0018 0.0672 0.1376 -0.0226 + -0.0026 0.0989 -0.2335 -0.0121 -0.0733 + 0.2620 0.0073 0.1740 -0.0288 0.4341 + 0.2284 0.2421 -0.3498 0.0514 0.1081 + 0.2370 0.3809 0.0961 -0.3177 0.0594 + 0.0215 0.0993 -0.0297 -0.0393 -0.2030 + -0.0398 + 336. (0.00011) RY*(11) C 11 s( 24.24%)p 0.74( 18.04%)d 2.23( 53.97%) + f 0.15( 3.74%) + 0.0000 0.0030 0.4331 0.2320 -0.0329 + -0.0008 0.1367 0.0142 0.0057 -0.1101 + -0.2123 -0.0050 -0.0686 0.3156 -0.2592 + 0.1107 0.1941 0.0500 0.3054 -0.0502 + -0.4293 0.2598 0.2478 -0.1054 0.0219 + 0.0222 0.0037 0.0314 -0.0587 0.0337 + 0.1756 + 337. (0.00009) RY*(12) C 11 s( 0.18%)p99.99( 46.88%)d99.99( 47.08%) + f31.73( 5.85%) + 338. (0.00003) RY*(13) C 11 s( 18.04%)p 0.98( 17.69%)d 3.01( 54.26%) + f 0.55( 10.01%) + 339. (0.00004) RY*(14) C 11 s( 16.06%)p 0.48( 7.71%)d 3.99( 64.01%) + f 0.76( 12.22%) + 340. (0.00001) RY*(15) C 11 s( 0.42%)p 2.40( 1.00%)d99.99( 98.50%) + f 0.21( 0.09%) + 341. (0.00001) RY*(16) C 11 s( 0.65%)p99.99( 87.37%)d17.24( 11.23%) + f 1.15( 0.75%) + 342. (0.00002) RY*(17) C 11 s( 46.82%)p 0.09( 4.36%)d 0.76( 35.68%) + f 0.28( 13.14%) + 343. (0.00000) RY*(18) C 11 s( 0.62%)p 0.20( 0.12%)d99.99( 98.74%) + f 0.84( 0.52%) + 344. (0.00000) RY*(19) C 11 s( 99.50%)p 0.00( 0.05%)d 0.00( 0.42%) + f 0.00( 0.03%) + 345. (0.00000) RY*(20) C 11 s( 0.12%)p 9.50( 1.17%)d12.11( 1.50%) + f99.99( 97.21%) + 346. (0.00000) RY*(21) C 11 s( 3.22%)p 0.10( 0.31%)d 0.97( 3.11%) + f29.04( 93.37%) + 347. (0.00000) RY*(22) C 11 s( 0.34%)p 2.61( 0.88%)d 9.27( 3.14%) + f99.99( 95.63%) + 348. (0.00000) RY*(23) C 11 s( 0.03%)p16.01( 0.55%)d99.99( 6.36%) + f99.99( 93.06%) + 349. (0.00001) RY*(24) C 11 s( 1.06%)p 2.05( 2.17%)d 4.37( 4.61%) + f87.34( 92.17%) + 350. (0.00001) RY*(25) C 11 s( 0.02%)p66.60( 1.41%)d99.99( 16.57%) + f99.99( 82.00%) + 351. (0.00001) RY*(26) C 11 s( 0.56%)p 2.92( 1.63%)d28.77( 16.08%) + f99.99( 81.73%) + 352. (0.00377) RY*( 1) C 12 s( 4.37%)p19.61( 85.66%)d 2.27( 9.93%) + f 0.01( 0.04%) + -0.0000 0.0072 0.2030 0.0493 0.0016 + -0.0146 0.8934 0.0039 0.0036 -0.2402 + 0.0003 0.0016 0.0243 -0.0010 0.1079 + -0.1034 -0.0073 -0.0034 0.0188 -0.0350 + -0.1851 0.1798 0.0934 0.0072 0.0003 + -0.0039 0.0012 0.0037 0.0093 -0.0105 + 0.0114 + 353. (0.00224) RY*( 2) C 12 s( 0.01%)p 1.00( 94.35%)d 0.06( 5.55%) + f 0.00( 0.09%) + -0.0000 0.0000 -0.0038 0.0080 -0.0001 + -0.0007 -0.2133 -0.0037 -0.0029 -0.7450 + 0.0007 -0.0095 0.5851 0.0231 -0.0989 + 0.1297 0.0738 -0.1171 -0.0228 0.0314 + -0.0502 0.0748 0.0091 -0.0049 -0.0053 + -0.0035 -0.0032 -0.0098 0.0067 0.0217 + 0.0161 + 354. (0.00088) RY*( 3) C 12 s( 0.00%)p 1.00( 43.15%)d 1.28( 55.41%) + f 0.03( 1.44%) + -0.0000 0.0001 0.0047 0.0051 0.0001 + 0.0013 0.0922 -0.0950 0.0050 0.3811 + -0.3688 0.0027 0.3604 -0.0534 -0.6396 + 0.0640 -0.0334 -0.0133 -0.0135 0.0110 + -0.3711 0.0390 -0.0004 0.0034 -0.0818 + -0.0192 -0.0840 -0.0102 0.0111 0.0026 + 0.0012 + 355. (0.00075) RY*( 4) C 12 s( 0.00%)p 1.00( 74.94%)d 0.32( 23.79%) + f 0.02( 1.26%) + -0.0000 0.0000 0.0057 -0.0012 0.0006 + 0.0032 0.0988 0.0703 0.0122 0.4386 + 0.2515 0.0026 0.6873 0.0807 0.3418 + -0.2024 0.0852 -0.1360 -0.0119 0.0369 + 0.2006 -0.1123 0.0026 -0.0038 0.0563 + 0.0089 0.0637 -0.0487 0.0242 -0.0320 + -0.0361 + 356. (0.00049) RY*( 5) C 12 s( 10.04%)p 1.50( 15.02%)d 7.28( 73.04%) + f 0.19( 1.91%) + -0.0000 0.0016 0.3150 -0.0293 0.0166 + -0.0089 0.1541 0.3411 0.0020 -0.0408 + -0.0911 0.0036 -0.0040 0.0008 -0.3889 + 0.0800 0.0105 0.0532 -0.1606 0.1834 + 0.6808 -0.1242 -0.0720 0.1619 -0.0020 + -0.0045 0.0014 0.0171 0.0388 -0.0902 + 0.0954 + 357. (0.00028) RY*( 6) C 12 s( 3.19%)p 1.47( 4.69%)d28.65( 91.39%) + f 0.23( 0.73%) + -0.0000 -0.0038 0.1691 -0.0573 0.0033 + -0.0041 0.0364 -0.1982 -0.0011 -0.0297 + 0.0541 -0.0118 -0.0183 0.0439 -0.1650 + 0.0238 -0.1343 -0.3475 0.1849 -0.7289 + 0.2074 -0.2340 0.0134 -0.2897 0.0166 + -0.0148 -0.0024 -0.0331 -0.0310 -0.0679 + 0.0109 + 358. (0.00023) RY*( 7) C 12 s( 73.48%)p 0.14( 10.41%)d 0.16( 11.58%) + f 0.06( 4.54%) + 0.0000 0.0009 0.8380 -0.1779 -0.0286 + 0.0075 -0.2722 0.0696 -0.0031 0.0744 + 0.1331 0.0004 -0.0114 0.0410 0.0701 + -0.0484 -0.0451 0.0283 0.0317 0.0282 + -0.2621 0.1636 0.0910 0.0131 0.0005 + -0.1439 0.0513 0.0759 0.1056 0.0680 + -0.0224 + 359. (0.00023) RY*( 8) C 12 s( 0.47%)p13.14( 6.18%)d99.99( 91.09%) + f 4.81( 2.26%) + -0.0000 -0.0005 0.0677 0.0106 -0.0016 + 0.0029 0.0156 -0.0860 0.0138 0.0954 + -0.0703 0.0085 0.0716 -0.1862 0.1193 + 0.3718 0.6442 0.4085 -0.1307 -0.3459 + 0.0969 0.1388 0.0913 -0.0536 -0.0777 + 0.0027 0.0154 0.0603 -0.0507 0.0634 + 0.0782 + 360. (0.00017) RY*( 9) C 12 s( 2.07%)p34.13( 70.59%)d10.77( 22.27%) + f 2.46( 5.08%) + 0.0000 0.0010 0.1391 -0.0351 -0.0100 + 0.0028 -0.0664 -0.1966 0.0039 -0.0479 + -0.7522 0.0002 0.0525 -0.3033 0.3775 + -0.1620 -0.0914 -0.0656 0.0053 0.0458 + 0.1663 -0.0714 0.0772 0.0199 0.0030 + -0.0393 -0.0381 -0.0731 0.0637 -0.1324 + -0.1445 + 361. (0.00015) RY*(10) C 12 s( 3.69%)p 0.48( 1.76%)d25.59( 94.31%) + f 0.07( 0.25%) + 0.0000 0.0125 -0.0593 0.1736 -0.0553 + -0.0044 -0.0640 -0.0635 -0.0014 0.0109 + 0.0863 -0.0006 -0.0355 0.0251 -0.0963 + -0.0742 -0.0534 -0.0765 -0.2606 -0.0003 + 0.0579 -0.0256 0.9156 0.0967 -0.0156 + 0.0048 0.0047 0.0236 -0.0046 -0.0397 + -0.0063 + 362. (0.00008) RY*(11) C 12 s( 2.88%)p 1.60( 4.62%)d28.78( 82.85%) + f 3.35( 9.65%) + 363. (0.00006) RY*(12) C 12 s( 6.08%)p 5.36( 32.60%)d 8.69( 52.82%) + f 1.40( 8.50%) + 364. (0.00004) RY*(13) C 12 s( 61.93%)p 0.25( 15.77%)d 0.26( 15.82%) + f 0.10( 6.48%) + 365. (0.00003) RY*(14) C 12 s( 0.60%)p11.23( 6.72%)d99.99( 83.40%) + f15.54( 9.29%) + 366. (0.00000) RY*(15) C 12 s( 99.58%)p 0.00( 0.03%)d 0.00( 0.39%) + f 0.00( 0.00%) + 367. (0.00001) RY*(16) C 12 s( 0.43%)p99.99( 92.84%)d15.20( 6.55%) + f 0.41( 0.18%) + 368. (0.00001) RY*(17) C 12 s( 18.20%)p 1.67( 30.37%)d 2.73( 49.71%) + f 0.09( 1.73%) + 369. (0.00000) RY*(18) C 12 s( 1.01%)p 0.33( 0.33%)d97.20( 98.42%) + f 0.23( 0.23%) + 370. (0.00001) RY*(19) C 12 s( 1.75%)p 0.38( 0.67%)d55.42( 97.10%) + f 0.27( 0.48%) + 371. (0.00000) RY*(20) C 12 s( 0.01%)p 1.00( 0.29%)d 8.50( 2.49%) + f99.99( 97.21%) + 372. (0.00001) RY*(21) C 12 s( 1.31%)p 0.97( 1.27%)d 1.31( 1.71%) + f73.26( 95.71%) + 373. (0.00000) RY*(22) C 12 s( 0.20%)p 4.14( 0.83%)d 9.47( 1.90%) + f99.99( 97.07%) + 374. (0.00000) RY*(23) C 12 s( 0.21%)p 4.67( 0.97%)d24.11( 5.02%) + f99.99( 93.80%) + 375. (0.00000) RY*(24) C 12 s( 0.43%)p 6.41( 2.78%)d11.17( 4.84%) + f99.99( 91.94%) + 376. (0.00000) RY*(25) C 12 s( 4.89%)p 0.30( 1.48%)d 1.81( 8.85%) + f17.34( 84.77%) + 377. (0.00001) RY*(26) C 12 s( 3.26%)p 0.56( 1.81%)d 2.95( 9.61%) + f26.21( 85.32%) + 378. (0.00255) RY*( 1) C 13 s( 2.09%)p40.73( 85.10%)d 6.04( 12.62%) + f 0.09( 0.19%) + -0.0000 0.0027 0.1358 0.0493 0.0047 + -0.0103 -0.2940 -0.0161 0.0186 0.8609 + 0.0919 0.0011 0.1133 0.0375 0.1208 + -0.2223 0.0229 -0.0702 -0.0095 0.0350 + -0.0013 -0.2287 0.0504 -0.0231 -0.0061 + -0.0276 0.0079 0.0016 0.0089 -0.0076 + -0.0299 + 379. (0.00092) RY*( 2) C 13 s( 5.64%)p13.79( 77.79%)d 2.80( 15.80%) + f 0.14( 0.77%) + -0.0000 -0.0018 0.2373 -0.0098 -0.0022 + 0.0281 -0.7712 -0.1775 0.0049 -0.2475 + -0.0329 0.0012 -0.2961 0.0292 0.0975 + -0.0503 -0.0268 -0.0133 0.0161 -0.0456 + -0.3205 0.1832 0.0796 -0.0059 -0.0075 + -0.0397 0.0262 0.0092 0.0044 0.0247 + -0.0683 + 380. (0.00070) RY*( 3) C 13 s( 0.02%)p99.99( 77.54%)d99.99( 21.88%) + f32.33( 0.56%) + 0.0000 0.0009 -0.0067 0.0103 -0.0047 + -0.0052 -0.1398 -0.0536 -0.0030 -0.2008 + 0.0641 0.0081 0.8188 -0.1948 0.1474 + -0.1711 0.0271 0.1265 0.3301 -0.0691 + -0.1051 0.0498 0.1542 -0.0082 0.0118 + -0.0441 0.0035 -0.0566 0.0087 -0.0160 + -0.0006 + 381. (0.00052) RY*( 4) C 13 s( 38.05%)p 0.60( 22.91%)d 0.99( 37.78%) + f 0.03( 1.26%) + 0.0000 0.0007 0.6001 -0.1425 0.0096 + -0.0127 0.4330 0.0029 -0.0046 0.1334 + 0.1361 -0.0023 0.0051 0.0713 -0.0078 + -0.0123 -0.0247 -0.0308 0.0943 -0.0956 + -0.4871 0.3371 -0.0578 0.0606 -0.0337 + -0.0503 -0.0254 0.0030 0.0210 0.0321 + -0.0828 + 382. (0.00032) RY*( 5) C 13 s( 9.21%)p 1.41( 13.01%)d 8.16( 75.15%) + f 0.29( 2.64%) + -0.0000 -0.0072 0.2782 -0.1190 0.0217 + 0.0289 -0.2434 0.1104 0.0099 0.0786 + -0.0696 0.0045 0.2130 0.0360 -0.5707 + 0.5692 -0.1287 0.0703 0.1449 -0.0250 + 0.1236 -0.1348 -0.1348 0.0843 0.0187 + 0.0574 -0.0009 -0.0136 -0.0720 0.1228 + 0.0474 + 383. (0.00019) RY*( 6) C 13 s( 1.33%)p10.54( 14.00%)d62.66( 83.22%) + f 1.09( 1.45%) + -0.0000 0.0010 0.1123 0.0245 -0.0084 + 0.0021 -0.0049 -0.0589 -0.0058 -0.1178 + -0.0309 0.0054 0.1877 0.2939 0.1696 + 0.0270 -0.4236 -0.7247 -0.0742 -0.1581 + 0.1840 -0.0091 -0.0662 -0.1711 0.0559 + -0.0506 -0.0095 -0.0089 -0.0819 -0.0416 + 0.0155 + 384. (0.00016) RY*( 7) C 13 s( 33.71%)p 0.28( 9.47%)d 1.63( 55.04%) + f 0.05( 1.77%) + -0.0000 -0.0011 0.5761 0.0654 -0.0306 + 0.0198 0.0217 -0.1235 -0.0132 -0.1679 + 0.1976 -0.0033 -0.0956 -0.0455 0.0150 + -0.2844 0.0925 0.1802 0.0231 -0.0291 + 0.6492 -0.0429 0.0592 0.0040 0.0385 + 0.0364 0.0859 0.0253 0.0097 -0.0214 + 0.0796 + 385. (0.00005) RY*( 8) C 13 s( 2.40%)p 4.99( 11.99%)d34.62( 83.14%) + f 1.03( 2.48%) + 386. (0.00004) RY*( 9) C 13 s( 3.25%)p12.84( 41.76%)d10.46( 34.01%) + f 6.45( 20.98%) + 387. (0.00005) RY*(10) C 13 s( 55.93%)p 0.04( 2.14%)d 0.67( 37.62%) + f 0.08( 4.31%) + 388. (0.00003) RY*(11) C 13 s( 5.17%)p 0.97( 5.00%)d14.28( 73.74%) + f 3.12( 16.09%) + 389. (0.00002) RY*(12) C 13 s( 29.51%)p 0.99( 29.30%)d 1.16( 34.26%) + f 0.23( 6.93%) + 390. (0.00001) RY*(13) C 13 s( 1.53%)p56.84( 87.21%)d 7.04( 10.81%) + f 0.29( 0.44%) + 391. (0.00001) RY*(14) C 13 s( 1.26%)p12.39( 15.56%)d66.04( 82.98%) + f 0.16( 0.20%) + 392. (0.00000) RY*(15) C 13 s( 0.32%)p 1.05( 0.34%)d99.99( 99.23%) + f 0.32( 0.10%) + 393. (0.00000) RY*(16) C 13 s( 95.18%)p 0.00( 0.05%)d 0.02( 1.97%) + f 0.03( 2.81%) + 394. (0.00001) RY*(17) C 13 s( 5.29%)p 2.16( 11.45%)d15.68( 83.04%) + f 0.04( 0.21%) + 395. (0.00000) RY*(18) C 13 s( 1.17%)p67.74( 79.39%)d16.42( 19.24%) + f 0.17( 0.20%) + 396. (0.00000) RY*(19) C 13 s( 0.91%)p 1.00( 0.91%)d99.99( 98.13%) + f 0.06( 0.06%) + 397. (0.00000) RY*(20) C 13 s( 0.40%)p 4.45( 1.76%)d 2.97( 1.18%) + f99.99( 96.66%) + 398. (0.00000) RY*(21) C 13 s( 0.24%)p13.81( 3.28%)d12.68( 3.01%) + f99.99( 93.47%) + 399. (0.00000) RY*(22) C 13 s( 0.39%)p 0.84( 0.33%)d13.82( 5.38%) + f99.99( 93.90%) + 400. (0.00000) RY*(23) C 13 s( 0.12%)p 7.58( 0.94%)d16.41( 2.03%) + f99.99( 96.92%) + 401. (0.00000) RY*(24) C 13 s( 0.12%)p 5.67( 0.69%)d26.24( 3.20%) + f99.99( 95.98%) + 402. (0.00001) RY*(25) C 13 s( 0.69%)p 1.01( 0.70%)d21.05( 14.55%) + f99.99( 84.06%) + 403. (0.00001) RY*(26) C 13 s( 6.14%)p 1.27( 7.79%)d 1.73( 10.61%) + f12.30( 75.47%) + 404. (0.00267) RY*( 1) C 14 s( 2.07%)p39.95( 82.77%)d 7.27( 15.05%) + f 0.05( 0.11%) + -0.0000 0.0068 0.1393 0.0355 0.0020 + 0.0173 0.6103 0.0591 0.0164 0.6444 + 0.0366 0.0047 0.1855 0.0098 -0.1152 + 0.3381 -0.0414 0.0774 -0.0483 0.0525 + 0.0215 -0.0160 0.0873 -0.0424 0.0126 + 0.0228 0.0126 -0.0004 -0.0067 -0.0134 + -0.0005 + 405. (0.00112) RY*( 2) C 14 s( 0.07%)p99.99( 81.39%)d99.99( 17.91%) + f 9.27( 0.63%) + -0.0000 -0.0018 0.0135 0.0222 -0.0016 + -0.0218 0.6203 0.2173 0.0183 -0.5882 + -0.1649 0.0014 -0.0880 -0.0112 -0.0795 + 0.0434 -0.0434 0.0308 0.0671 -0.0483 + -0.3172 0.2423 -0.0429 0.0099 -0.0099 + 0.0001 -0.0165 -0.0278 0.0038 -0.0347 + -0.0626 + 406. (0.00055) RY*( 3) C 14 s( 0.15%)p99.99( 76.38%)d99.99( 22.99%) + f 3.20( 0.48%) + 0.0000 -0.0003 0.0364 -0.0129 0.0007 + 0.0020 0.0527 -0.0108 0.0021 0.1871 + -0.0251 -0.0157 -0.8337 0.1731 0.0996 + -0.0477 -0.3261 0.1502 -0.2554 0.0313 + -0.0300 -0.0093 -0.1422 0.0374 -0.0120 + -0.0199 0.0044 -0.0132 -0.0590 -0.0197 + 0.0131 + 407. (0.00043) RY*( 4) C 14 s( 29.70%)p 0.56( 16.53%)d 1.75( 52.04%) + f 0.06( 1.73%) + -0.0000 -0.0035 0.5441 -0.0293 0.0108 + -0.0271 0.2549 0.0168 0.0177 -0.2600 + 0.1749 0.0017 -0.0167 0.0225 0.1561 + -0.1424 0.0884 -0.0745 -0.0349 0.0607 + 0.4653 -0.4741 -0.1097 0.0648 0.0122 + -0.0800 0.0505 0.0514 0.0124 0.0413 + 0.0608 + 408. (0.00035) RY*( 5) C 14 s( 51.42%)p 0.15( 7.87%)d 0.74( 37.82%) + f 0.06( 2.88%) + 0.0000 -0.0064 0.6920 -0.1879 0.0065 + 0.0138 -0.1713 0.0944 -0.0214 0.1848 + 0.0367 -0.0023 0.0656 0.0004 0.2011 + -0.2007 0.0273 -0.0103 0.1181 -0.1187 + -0.3461 0.3777 -0.0609 0.0497 -0.0097 + 0.0638 -0.0400 -0.0482 0.0110 -0.1348 + -0.0495 + 409. (0.00017) RY*( 6) C 14 s( 0.07%)p 4.50( 0.31%)d99.99( 99.13%) + f 6.92( 0.48%) + 0.0000 -0.0004 -0.0007 0.0261 0.0039 + 0.0012 0.0076 0.0116 0.0020 0.0162 + -0.0189 -0.0074 -0.0351 0.0321 0.0781 + 0.0507 -0.3548 -0.6201 0.2837 0.5779 + 0.0949 0.1806 0.0512 0.1163 0.0318 + 0.0149 -0.0151 0.0141 0.0551 0.0081 + -0.0074 + 410. (0.00010) RY*( 7) C 14 s( 9.86%)p 2.27( 22.43%)d 6.39( 62.99%) + f 0.48( 4.72%) + 0.0000 0.0082 0.2997 -0.0277 -0.0892 + -0.0106 -0.2866 0.2895 -0.0170 -0.1415 + 0.1748 -0.0050 -0.0670 0.0533 -0.6885 + 0.3026 -0.1352 0.0274 -0.1125 0.0803 + -0.0151 -0.0309 0.1519 -0.0445 0.0424 + 0.0157 0.0649 0.0164 -0.0695 0.1626 + -0.0970 + 411. (0.00004) RY*( 8) C 14 s( 75.79%)p 0.02( 1.17%)d 0.21( 15.69%) + f 0.10( 7.36%) + 412. (0.00003) RY*( 9) C 14 s( 5.68%)p 8.73( 49.62%)d 7.55( 42.88%) + f 0.32( 1.82%) + 413. (0.00003) RY*(10) C 14 s( 8.34%)p 2.32( 19.38%)d 8.35( 69.67%) + f 0.31( 2.61%) + 414. (0.00001) RY*(11) C 14 s( 4.04%)p13.10( 52.90%)d10.36( 41.81%) + f 0.31( 1.25%) + 415. (0.00001) RY*(12) C 14 s( 0.78%)p18.38( 14.42%)d99.99( 84.69%) + f 0.13( 0.11%) + 416. (0.00001) RY*(13) C 14 s( 1.72%)p27.62( 47.56%)d28.51( 49.09%) + f 0.95( 1.63%) + 417. (0.00000) RY*(14) C 14 s( 0.33%)p19.98( 6.66%)d99.99( 92.89%) + f 0.37( 0.12%) + 418. (0.00000) RY*(15) C 14 s( 0.08%)p19.21( 1.58%)d99.99( 98.23%) + f 1.27( 0.10%) + 419. (0.00000) RY*(16) C 14 s( 0.15%)p99.99( 97.83%)d13.76( 2.01%) + f 0.13( 0.02%) + 420. (0.00000) RY*(17) C 14 s( 98.06%)p 0.00( 0.46%)d 0.01( 1.41%) + f 0.00( 0.06%) + 421. (0.00001) RY*(18) C 14 s( 1.71%)p 8.51( 14.52%)d47.75( 81.48%) + f 1.34( 2.29%) + 422. (0.00000) RY*(19) C 14 s( 2.12%)p 0.60( 1.28%)d45.51( 96.43%) + f 0.08( 0.18%) + 423. (0.00000) RY*(20) C 14 s( 0.36%)p 0.75( 0.27%)d 2.55( 0.92%) + f99.99( 98.44%) + 424. (0.00000) RY*(21) C 14 s( 0.93%)p 2.51( 2.33%)d 2.23( 2.07%) + f99.99( 94.67%) + 425. (0.00000) RY*(22) C 14 s( 0.27%)p 1.07( 0.29%)d 7.98( 2.17%) + f99.99( 97.27%) + 426. (0.00000) RY*(23) C 14 s( 0.13%)p 0.36( 0.05%)d 6.50( 0.82%) + f99.99( 99.00%) + 427. (0.00000) RY*(24) C 14 s( 0.06%)p 7.09( 0.39%)d18.69( 1.04%) + f99.99( 98.52%) + 428. (0.00000) RY*(25) C 14 s( 2.83%)p 0.57( 1.62%)d 2.23( 6.30%) + f31.51( 89.24%) + 429. (0.00000) RY*(26) C 14 s( 3.33%)p 0.11( 0.36%)d 0.63( 2.10%) + f28.31( 94.21%) + 430. (0.00265) RY*( 1) C 15 s( 3.83%)p21.88( 83.73%)d 3.24( 12.38%) + f 0.02( 0.07%) + -0.0000 0.0063 0.1865 0.0582 0.0076 + 0.0244 0.8787 0.0816 -0.0066 -0.2384 + -0.0217 0.0007 0.0251 0.0025 0.0234 + -0.1623 -0.0124 0.0011 -0.0239 -0.0445 + -0.0394 0.2805 0.0906 -0.0760 0.0015 + 0.0191 -0.0056 -0.0063 -0.0095 0.0080 + -0.0076 + 431. (0.00111) RY*( 2) C 15 s( 0.00%)p 1.00( 78.07%)d 0.27( 21.18%) + f 0.01( 0.74%) + -0.0000 -0.0000 -0.0009 0.0016 -0.0001 + 0.0065 -0.2070 -0.0809 0.0247 -0.7809 + -0.3033 0.0063 -0.1539 -0.0720 0.2964 + -0.2505 0.0838 -0.0661 -0.0129 0.0090 + 0.1696 -0.1441 0.0036 -0.0035 -0.0171 + -0.0071 -0.0321 0.0101 -0.0012 0.0544 + 0.0545 + 432. (0.00069) RY*( 3) C 15 s( 0.00%)p 1.00( 80.57%)d 0.24( 19.19%) + f 0.00( 0.24%) + 0.0000 -0.0000 0.0039 -0.0011 0.0003 + 0.0020 0.0623 -0.0176 0.0055 0.1403 + -0.0522 -0.0176 -0.8545 0.2203 0.0590 + -0.0199 -0.3873 0.1406 0.1204 -0.0059 + 0.0544 -0.0097 -0.0145 0.0201 -0.0078 + 0.0049 0.0246 -0.0352 0.0192 0.0096 + 0.0068 + 433. (0.00040) RY*( 4) C 15 s( 64.22%)p 0.01( 0.55%)d 0.53( 34.03%) + f 0.02( 1.19%) + 0.0000 -0.0066 0.7700 -0.2218 0.0119 + -0.0013 0.0009 0.0712 0.0012 -0.0132 + -0.0155 -0.0001 0.0027 0.0029 -0.2353 + 0.1758 -0.0057 -0.0020 -0.0884 0.0372 + 0.3880 -0.2800 -0.0939 0.0835 0.0010 + -0.0082 0.0022 -0.0158 -0.0337 0.0710 + -0.0737 + 434. (0.00035) RY*( 5) C 15 s( 0.02%)p99.99( 27.24%)d99.99( 70.06%) + f99.99( 2.68%) + 0.0000 -0.0002 0.0150 -0.0036 0.0002 + -0.0102 0.1306 -0.0225 -0.0385 0.4873 + -0.0876 -0.0090 0.0868 -0.0219 0.4489 + -0.5444 0.0969 -0.1285 -0.0128 0.0177 + 0.2697 -0.3218 0.0021 -0.0043 -0.0524 + -0.0205 -0.0874 0.0000 0.0086 0.0914 + 0.0869 + 435. (0.00017) RY*( 6) C 15 s( 0.25%)p 0.65( 0.16%)d99.99( 99.52%) + f 0.27( 0.07%) + -0.0000 -0.0005 0.0274 0.0421 -0.0002 + -0.0019 -0.0072 0.0185 -0.0012 -0.0055 + -0.0006 0.0077 0.0329 -0.0077 -0.0464 + -0.1118 0.1039 0.2035 0.3455 0.8082 + 0.0559 0.1460 0.1198 0.3420 0.0000 + -0.0115 0.0016 -0.0076 -0.0138 -0.0117 + 0.0129 + 436. (0.00010) RY*( 7) C 15 s( 24.13%)p 0.94( 22.75%)d 2.00( 48.21%) + f 0.20( 4.91%) + 0.0000 0.0072 0.4819 -0.0148 -0.0939 + -0.0156 -0.2769 0.3672 0.0042 0.0752 + -0.0993 -0.0005 -0.0080 0.0112 0.2885 + -0.1237 -0.0262 0.0033 0.0154 -0.0333 + -0.4926 0.2121 0.2865 -0.1087 0.0076 + 0.1052 -0.0279 -0.0047 0.0148 -0.1346 + 0.1373 + 437. (0.00004) RY*( 8) C 15 s( 33.93%)p 0.03( 1.05%)d 1.69( 57.48%) + f 0.22( 7.54%) + 438. (0.00003) RY*( 9) C 15 s( 0.00%)p 1.00( 22.87%)d 2.74( 62.65%) + f 0.63( 14.48%) + 439. (0.00001) RY*(10) C 15 s( 53.65%)p 0.19( 10.37%)d 0.63( 34.00%) + f 0.04( 1.98%) + 440. (0.00001) RY*(11) C 15 s( 0.62%)p99.99( 63.86%)d41.00( 25.59%) + f15.90( 9.92%) + 441. (0.00000) RY*(12) C 15 s( 0.02%)p99.99( 16.39%)d99.99( 83.53%) + f 3.51( 0.06%) + 442. (0.00000) RY*(13) C 15 s( 0.06%)p29.02( 1.77%)d99.99( 98.13%) + f 0.58( 0.04%) + 443. (0.00000) RY*(14) C 15 s( 0.18%)p 6.82( 1.23%)d99.99( 98.35%) + f 1.38( 0.25%) + 444. (0.00000) RY*(15) C 15 s( 11.83%)p 6.23( 73.66%)d 1.22( 14.46%) + f 0.00( 0.05%) + 445. (0.00000) RY*(16) C 15 s( 98.89%)p 0.00( 0.25%)d 0.01( 0.84%) + f 0.00( 0.03%) + 446. (0.00000) RY*(17) C 15 s( 1.60%)p 3.76( 6.03%)d57.55( 92.32%) + f 0.02( 0.04%) + 447. (0.00000) RY*(18) C 15 s( 0.11%)p99.99( 99.70%)d 1.02( 0.11%) + f 0.77( 0.08%) + 448. (0.00000) RY*(19) C 15 s( 3.49%)p 0.07( 0.24%)d27.53( 96.16%) + f 0.03( 0.11%) + 449. (0.00000) RY*(20) C 15 s( 0.01%)p 1.00( 0.37%)d 2.99( 1.12%) + f99.99( 98.50%) + 450. (0.00000) RY*(21) C 15 s( 1.25%)p 0.43( 0.54%)d 1.18( 1.47%) + f77.53( 96.74%) + 451. (0.00000) RY*(22) C 15 s( 0.20%)p 2.02( 0.40%)d15.71( 3.10%) + f99.99( 96.31%) + 452. (0.00000) RY*(23) C 15 s( 0.46%)p10.11( 4.69%)d 1.48( 0.69%) + f99.99( 94.16%) + 453. (0.00000) RY*(24) C 15 s( 0.76%)p 1.17( 0.89%)d 1.10( 0.83%) + f99.99( 97.52%) + 454. (0.00001) RY*(25) C 15 s( 0.08%)p23.35( 1.98%)d99.99( 11.96%) + f99.99( 85.97%) + 455. (0.00001) RY*(26) C 15 s( 0.46%)p 2.15( 0.99%)d26.61( 12.29%) + f99.99( 86.25%) + 456. (0.00267) RY*( 1) C 16 s( 2.04%)p40.64( 82.82%)d 7.38( 15.04%) + f 0.05( 0.10%) + -0.0000 0.0068 0.1373 0.0385 0.0020 + 0.0070 0.2077 0.0319 -0.0228 -0.8679 + -0.0619 -0.0045 -0.1623 -0.0067 0.0373 + -0.1548 0.0088 -0.0506 -0.0574 0.0716 + 0.1111 -0.3021 0.0893 -0.0490 -0.0102 + 0.0140 -0.0230 -0.0065 -0.0008 0.0010 + 0.0127 + 457. (0.00111) RY*( 2) C 16 s( 0.07%)p99.99( 81.89%)d99.99( 17.41%) + f 8.33( 0.62%) + -0.0000 -0.0018 0.0114 0.0247 -0.0015 + -0.0282 0.8311 0.2687 -0.0050 0.1931 + 0.0331 -0.0029 0.1265 0.0275 0.3087 + -0.2297 0.0673 -0.0467 0.0490 -0.0359 + -0.0869 0.0811 -0.0389 0.0067 0.0101 + 0.0088 0.0133 0.0197 -0.0204 0.0622 + 0.0344 + 458. (0.00056) RY*( 3) C 16 s( 0.07%)p99.99( 76.59%)d99.99( 22.95%) + f 6.04( 0.40%) + 0.0000 -0.0003 0.0253 -0.0042 0.0009 + -0.0005 -0.0902 0.0156 -0.0027 -0.1753 + 0.0285 0.0157 0.8340 -0.1735 -0.0119 + 0.0084 0.1977 -0.0423 -0.3842 0.1241 + -0.1025 0.0374 -0.1089 0.0399 0.0062 + -0.0223 0.0030 -0.0412 -0.0367 -0.0085 + 0.0181 + 459. (0.00043) RY*( 4) C 16 s( 34.41%)p 0.45( 15.48%)d 1.41( 48.61%) + f 0.04( 1.50%) + -0.0000 -0.0038 0.5845 -0.0476 0.0108 + -0.0307 0.3317 -0.0728 -0.0008 0.0918 + -0.1687 -0.0031 0.0323 -0.0253 -0.4663 + 0.4713 -0.0683 0.0724 -0.0083 0.0349 + 0.0774 -0.0945 -0.1206 0.0765 -0.0234 + -0.0881 -0.0004 -0.0076 0.0430 -0.0596 + -0.0346 + 460. (0.00035) RY*( 5) C 16 s( 46.55%)p 0.18( 8.35%)d 0.90( 41.85%) + f 0.07( 3.25%) + 0.0000 -0.0063 0.6568 -0.1846 0.0058 + 0.0240 -0.2499 0.0585 0.0114 -0.0840 + -0.0686 0.0039 -0.0709 0.0124 0.2251 + -0.2545 0.0314 -0.0621 0.1082 -0.1146 + -0.3549 0.3760 -0.0630 0.0450 0.0211 + 0.0849 0.0013 0.0294 -0.0320 0.0550 + 0.1411 + 461. (0.00017) RY*( 6) C 16 s( 0.11%)p 2.37( 0.25%)d99.99( 99.07%) + f 5.41( 0.58%) + 0.0000 -0.0008 0.0068 0.0315 0.0047 + 0.0011 0.0040 0.0173 0.0011 -0.0069 + 0.0125 -0.0085 -0.0422 -0.0120 -0.1221 + -0.1856 0.4349 0.8173 0.0998 0.1671 + -0.0491 0.0085 0.0956 0.1865 -0.0306 + 0.0312 0.0097 0.0469 0.0381 0.0064 + -0.0080 + 462. (0.00010) RY*( 7) C 16 s( 10.01%)p 2.20( 21.98%)d 6.32( 63.23%) + f 0.48( 4.78%) + 463. (0.00004) RY*( 8) C 16 s( 43.03%)p 0.15( 6.42%)d 0.99( 42.72%) + f 0.18( 7.83%) + 464. (0.00002) RY*( 9) C 16 s( 2.75%)p29.00( 79.71%)d 4.30( 11.81%) + f 2.08( 5.72%) + 465. (0.00002) RY*(10) C 16 s( 11.78%)p 0.41( 4.88%)d 4.97( 58.59%) + f 2.10( 24.76%) + 466. (0.00002) RY*(11) C 16 s( 1.51%)p 3.71( 5.59%)d46.54( 70.16%) + f15.09( 22.74%) + 467. (0.00002) RY*(12) C 16 s( 29.36%)p 0.16( 4.80%)d 1.61( 47.21%) + f 0.63( 18.63%) + 468. (0.00000) RY*(13) C 16 s( 0.43%)p99.99( 98.83%)d 1.12( 0.48%) + f 0.62( 0.27%) + 469. (0.00000) RY*(14) C 16 s( 0.67%)p21.61( 14.45%)d99.99( 83.72%) + f 1.73( 1.16%) + 470. (0.00000) RY*(15) C 16 s( 0.03%)p46.56( 1.20%)d99.99( 97.73%) + f40.79( 1.05%) + 471. (0.00000) RY*(16) C 16 s( 4.91%)p15.16( 74.48%)d 4.10( 20.15%) + f 0.09( 0.45%) + 472. (0.00000) RY*(17) C 16 s( 98.23%)p 0.00( 0.31%)d 0.01( 1.37%) + f 0.00( 0.08%) + 473. (0.00000) RY*(18) C 16 s( 3.63%)p 1.47( 5.35%)d24.01( 87.24%) + f 1.04( 3.77%) + 474. (0.00000) RY*(19) C 16 s( 2.12%)p 0.39( 0.82%)d45.41( 96.09%) + f 0.46( 0.98%) + 475. (0.00000) RY*(20) C 16 s( 0.15%)p 0.51( 0.08%)d 7.62( 1.13%) + f99.99( 98.65%) + 476. (0.00000) RY*(21) C 16 s( 0.21%)p 3.95( 0.85%)d13.87( 2.98%) + f99.99( 95.96%) + 477. (0.00000) RY*(22) C 16 s( 0.53%)p 0.22( 0.12%)d 4.73( 2.51%) + f99.99( 96.84%) + 478. (0.00000) RY*(23) C 16 s( 0.11%)p 8.84( 0.96%)d60.43( 6.55%) + f99.99( 92.38%) + 479. (0.00000) RY*(24) C 16 s( 0.25%)p 2.53( 0.62%)d 4.14( 1.02%) + f99.99( 98.11%) + 480. (0.00000) RY*(25) C 16 s( 4.29%)p 1.16( 4.99%)d 6.14( 26.33%) + f15.01( 64.39%) + 481. (0.00000) RY*(26) C 16 s( 2.81%)p 3.05( 8.57%)d11.98( 33.68%) + f19.54( 54.94%) + 482. (0.00254) RY*( 1) C 17 s( 2.16%)p39.47( 85.08%)d 5.83( 12.57%) + f 0.09( 0.19%) + -0.0000 0.0028 0.1402 0.0431 0.0049 + -0.0181 -0.6787 -0.0576 -0.0109 -0.5986 + -0.0713 -0.0019 -0.1483 -0.0327 -0.0583 + 0.3099 -0.0326 0.0774 0.0010 0.0133 + -0.1025 0.0777 0.0479 -0.0156 0.0007 + -0.0269 0.0084 0.0109 0.0047 0.0299 + 0.0065 + 483. (0.00091) RY*( 2) C 17 s( 6.53%)p11.54( 75.32%)d 2.66( 17.33%) + f 0.13( 0.83%) + -0.0000 -0.0016 0.2546 -0.0210 -0.0025 + 0.0216 -0.5503 -0.1396 -0.0182 0.6119 + 0.1089 0.0003 0.2078 -0.0234 0.2402 + -0.1325 0.0147 -0.0147 0.0311 -0.0474 + -0.2541 0.1474 0.0897 -0.0035 -0.0002 + -0.0504 -0.0012 0.0109 0.0058 0.0699 + -0.0270 + 484. (0.00065) RY*( 3) C 17 s( 0.20%)p99.99( 79.18%)d99.14( 19.98%) + f 3.17( 0.64%) + -0.0000 -0.0010 0.0356 -0.0270 0.0046 + 0.0032 -0.0614 0.0687 -0.0079 -0.2066 + 0.0224 0.0157 0.8450 -0.1607 0.0192 + -0.0443 -0.1479 0.0942 -0.2822 0.0280 + 0.1866 -0.1632 -0.1548 0.0300 0.0168 + 0.0358 -0.0153 -0.0341 0.0525 0.0056 + -0.0256 + 485. (0.00053) RY*( 4) C 17 s( 35.79%)p 0.69( 24.60%)d 1.07( 38.31%) + f 0.04( 1.30%) + 0.0000 0.0013 0.5817 -0.1395 0.0091 + -0.0097 0.3217 -0.0442 0.0104 -0.3459 + -0.1154 0.0032 0.0038 -0.0858 0.4283 + -0.2817 0.0583 -0.0208 0.0979 -0.1022 + -0.2406 0.1808 -0.0423 0.0635 0.0374 + -0.0393 0.0408 0.0304 0.0008 0.0812 + -0.0289 + 486. (0.00032) RY*( 5) C 17 s( 8.75%)p 1.51( 13.24%)d 8.62( 75.42%) + f 0.30( 2.59%) + -0.0000 -0.0071 0.2672 -0.1248 0.0215 + 0.0193 -0.2316 0.1397 -0.0235 0.0459 + 0.0032 -0.0020 -0.2354 -0.0292 0.1849 + -0.1734 0.2256 -0.0935 0.0657 -0.0076 + 0.5406 -0.5613 -0.1153 0.0740 -0.0084 + 0.0476 -0.0351 -0.0594 -0.0583 -0.0440 + -0.1160 + 487. (0.00020) RY*( 6) C 17 s( 1.51%)p 8.81( 13.28%)d55.70( 83.92%) + f 0.86( 1.29%) + 0.0000 0.0007 0.1139 0.0451 -0.0073 + 0.0040 0.0578 -0.0126 0.0010 0.0851 + 0.0548 0.0097 -0.1202 -0.3233 -0.2207 + 0.0187 0.3218 0.5594 -0.3025 -0.5093 + -0.0766 -0.0570 -0.0500 -0.1055 -0.0563 + -0.0331 0.0324 -0.0681 -0.0347 -0.0145 + 0.0392 + 488. (0.00016) RY*( 7) C 17 s( 36.24%)p 0.21( 7.56%)d 1.50( 54.36%) + f 0.05( 1.84%) + -0.0000 -0.0015 0.5925 0.1027 -0.0275 + 0.0241 0.1023 -0.1739 0.0022 0.1349 + -0.1040 0.0026 0.0727 -0.0024 -0.5737 + 0.1547 -0.0429 -0.1696 0.0722 0.0757 + 0.3087 0.2261 0.0507 -0.0064 -0.0197 + -0.0175 -0.0948 -0.0029 0.0324 -0.0858 + 0.0168 + 489. (0.00006) RY*( 8) C 17 s( 27.76%)p 0.28( 7.77%)d 2.24( 62.21%) + f 0.08( 2.26%) + 490. (0.00004) RY*( 9) C 17 s( 22.91%)p 0.29( 6.56%)d 2.86( 65.41%) + f 0.22( 5.12%) + 491. (0.00004) RY*(10) C 17 s( 7.91%)p 5.03( 39.82%)d 3.98( 31.45%) + f 2.63( 20.83%) + 492. (0.00003) RY*(11) C 17 s( 3.01%)p 1.85( 5.58%)d25.29( 76.18%) + f 5.06( 15.23%) + 493. (0.00001) RY*(12) C 17 s( 32.32%)p 0.63( 20.47%)d 1.30( 41.95%) + f 0.16( 5.25%) + 494. (0.00000) RY*(13) C 17 s( 1.91%)p39.72( 76.05%)d11.28( 21.60%) + f 0.23( 0.44%) + 495. (0.00000) RY*(14) C 17 s( 1.98%)p 6.62( 13.08%)d42.16( 83.32%) + f 0.82( 1.63%) + 496. (0.00000) RY*(15) C 17 s( 0.22%)p17.51( 3.80%)d99.99( 95.94%) + f 0.17( 0.04%) + 497. (0.00001) RY*(16) C 17 s( 2.05%)p45.23( 92.75%)d 2.31( 4.73%) + f 0.23( 0.47%) + 498. (0.00000) RY*(17) C 17 s( 6.62%)p 1.43( 9.45%)d12.29( 81.42%) + f 0.38( 2.51%) + 499. (0.00000) RY*(18) C 17 s( 96.82%)p 0.00( 0.22%)d 0.03( 2.69%) + f 0.00( 0.27%) + 500. (0.00000) RY*(19) C 17 s( 1.35%)p 0.10( 0.13%)d73.11( 98.50%) + f 0.01( 0.02%) + 501. (0.00000) RY*(20) C 17 s( 0.02%)p13.85( 0.26%)d70.74( 1.32%) + f99.99( 98.40%) + 502. (0.00000) RY*(21) C 17 s( 0.59%)p 1.88( 1.10%)d 5.75( 3.37%) + f99.99( 94.94%) + 503. (0.00000) RY*(22) C 17 s( 1.29%)p 1.19( 1.53%)d 3.40( 4.38%) + f72.15( 92.81%) + 504. (0.00000) RY*(23) C 17 s( 0.19%)p 2.43( 0.47%)d18.50( 3.57%) + f99.99( 95.77%) + 505. (0.00000) RY*(24) C 17 s( 0.15%)p 1.22( 0.19%)d22.05( 3.37%) + f99.99( 96.29%) + 506. (0.00001) RY*(25) C 17 s( 1.77%)p12.36( 21.87%)d 3.71( 6.57%) + f39.46( 69.79%) + 507. (0.00001) RY*(26) C 17 s( 0.04%)p29.34( 1.05%)d99.99( 9.74%) + f99.99( 89.18%) + 508. (0.00236) RY*( 1) C 18 s( 1.16%)p71.35( 82.74%)d13.71( 15.90%) + f 0.17( 0.20%) + -0.0000 0.0034 0.0996 0.0409 -0.0001 + 0.0184 0.6411 0.0758 0.0072 0.4233 + 0.0544 -0.0080 -0.4713 -0.0770 -0.0717 + 0.2483 0.1229 -0.2444 0.0105 -0.0078 + -0.1068 0.0596 0.0414 0.0226 -0.0112 + 0.0178 0.0062 0.0230 0.0040 -0.0309 + -0.0059 + 509. (0.00099) RY*( 2) C 18 s( 2.02%)p43.49( 87.83%)d 4.85( 9.79%) + f 0.18( 0.36%) + -0.0000 -0.0060 0.1368 0.0375 -0.0062 + -0.0234 0.6346 0.0862 0.0139 -0.4635 + -0.1473 -0.0083 0.4802 0.0129 0.0837 + -0.0794 -0.0513 -0.0168 -0.0590 0.0811 + -0.2313 0.0690 0.0777 -0.0856 -0.0153 + 0.0309 -0.0060 0.0081 0.0075 -0.0470 + 0.0038 + 510. (0.00070) RY*( 3) C 18 s( 0.12%)p99.99( 72.58%)d99.99( 26.83%) + f 3.72( 0.46%) + -0.0000 -0.0002 0.0291 -0.0196 0.0034 + -0.0024 0.0598 -0.1159 0.0012 0.5877 + -0.1592 -0.0003 0.5455 -0.2009 -0.0201 + -0.1284 -0.0531 -0.1569 0.1190 -0.0045 + 0.0049 -0.2325 -0.3944 -0.0140 0.0289 + -0.0352 -0.0200 -0.0415 0.0007 -0.0056 + -0.0201 + 511. (0.00036) RY*( 4) C 18 s( 1.07%)p18.66( 20.02%)d71.20( 76.40%) + f 2.33( 2.50%) + 0.0000 0.0027 0.0872 0.0532 -0.0167 + 0.0182 -0.3258 0.1672 -0.0232 0.1977 + 0.0418 0.0136 0.1078 -0.1121 0.0076 + -0.0525 0.1764 -0.1867 -0.2147 0.2858 + -0.5612 0.4419 0.1150 -0.2099 0.0154 + 0.0223 0.0546 0.1167 0.0235 -0.0773 + -0.0346 + 512. (0.00034) RY*( 5) C 18 s( 70.31%)p 0.06( 4.49%)d 0.36( 24.96%) + f 0.00( 0.23%) + -0.0000 -0.0050 0.8278 -0.1330 0.0153 + -0.0086 -0.0554 0.0473 0.0023 0.0820 + 0.0096 -0.0019 -0.1678 -0.0674 0.1788 + -0.2190 -0.3235 0.1730 -0.0764 0.1050 + 0.0831 -0.0792 0.0268 -0.0660 -0.0082 + 0.0300 -0.0166 -0.0101 -0.0247 -0.0106 + 0.0165 + 513. (0.00024) RY*( 6) C 18 s( 0.32%)p61.64( 19.46%)d99.99( 78.37%) + f 5.87( 1.85%) + -0.0000 0.0004 0.0485 -0.0283 0.0020 + 0.0034 0.0798 0.0590 0.0074 0.2411 + 0.1837 0.0015 0.2196 0.2111 0.5325 + 0.0659 0.3523 0.3424 -0.0851 -0.1242 + 0.1642 0.2997 0.0443 0.3363 -0.0027 + -0.0585 0.0670 -0.0496 0.0127 -0.0815 + 0.0368 + 514. (0.00018) RY*( 7) C 18 s( 18.58%)p 0.52( 9.74%)d 3.76( 69.83%) + f 0.10( 1.85%) + -0.0000 0.0011 0.4136 -0.1202 -0.0164 + -0.0235 -0.0802 0.1238 0.0000 -0.1639 + 0.1043 0.0064 0.1931 -0.0073 -0.5150 + 0.2647 0.4230 -0.1094 0.1754 -0.0308 + 0.2839 0.1843 -0.1528 0.0498 -0.0758 + -0.0564 -0.0087 0.0283 0.0358 -0.0115 + -0.0854 + 515. (0.00007) RY*( 8) C 18 s( 2.30%)p 7.23( 16.63%)d34.28( 78.79%) + f 0.99( 2.28%) + 516. (0.00004) RY*( 9) C 18 s( 63.28%)p 0.07( 4.46%)d 0.45( 28.56%) + f 0.06( 3.70%) + 517. (0.00004) RY*(10) C 18 s( 1.49%)p19.56( 29.18%)d41.32( 61.66%) + f 5.14( 7.67%) + 518. (0.00002) RY*(11) C 18 s( 0.86%)p48.03( 41.44%)d43.21( 37.28%) + f23.65( 20.41%) + 519. (0.00003) RY*(12) C 18 s( 11.99%)p 0.38( 4.58%)d 6.64( 79.67%) + f 0.31( 3.76%) + 520. (0.00001) RY*(13) C 18 s( 1.11%)p68.22( 75.70%)d20.34( 22.57%) + f 0.56( 0.62%) + 521. (0.00001) RY*(14) C 18 s( 3.47%)p 5.41( 18.76%)d19.78( 68.59%) + f 2.65( 9.18%) + 522. (0.00000) RY*(15) C 18 s( 4.58%)p 0.94( 4.30%)d18.47( 84.69%) + f 1.40( 6.43%) + 523. (0.00001) RY*(16) C 18 s( 0.14%)p99.99( 75.87%)d99.99( 23.63%) + f 2.48( 0.35%) + 524. (0.00001) RY*(17) C 18 s( 12.78%)p 0.61( 7.83%)d 6.01( 76.85%) + f 0.20( 2.54%) + 525. (0.00000) RY*(18) C 18 s( 98.34%)p 0.01( 0.64%)d 0.01( 0.69%) + f 0.00( 0.33%) + 526. (0.00000) RY*(19) C 18 s( 3.50%)p 1.36( 4.77%)d26.22( 91.72%) + f 0.00( 0.01%) + 527. (0.00000) RY*(20) C 18 s( 0.93%)p 0.32( 0.30%)d 5.77( 5.39%) + f99.98( 93.37%) + 528. (0.00000) RY*(21) C 18 s( 0.21%)p44.20( 9.19%)d39.88( 8.30%) + f99.99( 82.30%) + 529. (0.00000) RY*(22) C 18 s( 0.18%)p 3.95( 0.71%)d17.64( 3.17%) + f99.99( 95.94%) + 530. (0.00000) RY*(23) C 18 s( 0.15%)p 1.91( 0.29%)d33.80( 5.16%) + f99.99( 94.40%) + 531. (0.00000) RY*(24) C 18 s( 0.00%)p 1.00( 4.38%)d 2.27( 9.92%) + f19.57( 85.70%) + 532. (0.00000) RY*(25) C 18 s( 0.55%)p 7.07( 3.86%)d13.49( 7.37%) + f99.99( 88.23%) + 533. (0.00000) RY*(26) C 18 s( 0.62%)p 1.08( 0.67%)d 5.65( 3.49%) + f99.99( 95.22%) + 534. (0.00264) RY*( 1) C 19 s( 0.17%)p99.99( 83.88%)d93.57( 15.83%) + f 0.71( 0.12%) + -0.0000 0.0034 0.0017 0.0403 -0.0075 + -0.0041 -0.5048 -0.1018 0.0161 0.5916 + 0.0545 -0.0130 -0.4678 -0.0365 0.1269 + -0.1695 -0.1063 0.1721 0.0968 -0.1592 + 0.0398 -0.1849 0.0162 0.0432 -0.0120 + -0.0105 -0.0027 -0.0100 -0.0233 -0.0031 + -0.0170 + 535. (0.00123) RY*( 2) C 19 s( 0.16%)p99.99( 98.55%)d 7.63( 1.21%) + f 0.58( 0.09%) + 0.0000 0.0039 0.0389 -0.0014 0.0068 + -0.0346 0.8119 0.1694 0.0060 0.4681 + -0.0046 0.0092 -0.2747 -0.0410 -0.0398 + -0.0227 0.0425 0.0308 0.0588 -0.0374 + -0.0031 -0.0463 -0.0128 0.0047 -0.0062 + -0.0095 0.0136 -0.0007 -0.0149 0.0158 + -0.0113 + 536. (0.00092) RY*( 3) C 19 s( 5.83%)p15.42( 89.98%)d 0.66( 3.84%) + f 0.06( 0.34%) + -0.0000 -0.0011 0.2408 0.0167 0.0097 + 0.0165 -0.0639 -0.0387 0.0070 0.5449 + -0.0101 0.0096 0.7712 -0.0455 0.0220 + 0.0261 0.0012 0.0141 0.0347 0.0091 + -0.0244 -0.0062 -0.1872 0.0075 -0.0227 + 0.0221 0.0101 -0.0148 0.0040 0.0435 + -0.0140 + 537. (0.00052) RY*( 4) C 19 s( 32.49%)p 0.06( 1.99%)d 1.95( 63.46%) + f 0.06( 2.07%) + 0.0000 0.0009 0.5633 -0.0866 -0.0040 + -0.0166 0.0463 -0.0754 -0.0032 -0.0500 + 0.0570 0.0070 -0.0697 -0.0328 0.3186 + -0.2655 -0.1798 0.1456 -0.2392 0.2409 + -0.3509 0.2412 0.2943 -0.1607 -0.0193 + -0.0369 0.0495 0.0395 -0.0890 -0.0138 + -0.0826 + 538. (0.00031) RY*( 5) C 19 s( 25.07%)p 0.59( 14.85%)d 2.34( 58.67%) + f 0.06( 1.41%) + -0.0000 -0.0060 0.4975 -0.0568 -0.0008 + 0.0250 -0.1925 0.1745 0.0065 0.0745 + 0.1373 -0.0137 -0.2124 -0.1028 -0.4216 + 0.3382 0.4782 -0.2195 -0.0924 0.0517 + -0.0228 0.0650 0.0057 -0.0410 -0.0242 + -0.0303 -0.0245 -0.0090 0.0995 0.0449 + -0.0023 + 539. (0.00022) RY*( 6) C 19 s( 15.96%)p 0.28( 4.42%)d 4.91( 78.29%) + f 0.08( 1.33%) + -0.0000 0.0024 0.3681 0.1515 0.0340 + 0.0139 0.0815 -0.0609 -0.0074 -0.1597 + 0.0739 0.0087 0.0425 0.0268 0.2305 + -0.2460 0.1638 -0.0259 0.0855 -0.0062 + 0.7332 -0.2923 0.0853 -0.0642 -0.0341 + -0.0762 0.0194 -0.0045 -0.0028 0.0029 + 0.0770 + 540. (0.00014) RY*( 7) C 19 s( 0.14%)p51.84( 7.51%)d99.99( 90.82%) + f10.52( 1.53%) + 0.0000 -0.0043 0.0058 0.0374 -0.0002 + 0.0003 -0.0096 -0.0896 0.0056 0.0876 + -0.1750 0.0094 0.0058 -0.1690 -0.3110 + -0.3764 -0.2855 -0.6471 -0.1636 0.1306 + 0.0122 -0.0985 0.1847 0.2858 -0.0081 + -0.0245 -0.0183 0.0514 0.0281 -0.0659 + 0.0805 + 541. (0.00010) RY*( 8) C 19 s( 12.10%)p 0.63( 7.58%)d 6.49( 78.53%) + f 0.15( 1.80%) + -0.0000 0.0033 0.3449 0.0445 0.0031 + 0.0173 0.0361 -0.0387 -0.0072 -0.2093 + 0.0432 -0.0028 -0.0706 -0.1481 -0.3951 + -0.1269 -0.4244 0.2460 0.4405 -0.0775 + 0.0152 0.1051 -0.3822 0.1224 0.0374 + 0.0309 -0.0782 -0.0411 0.0056 0.0269 + -0.0843 + 542. (0.00006) RY*( 9) C 19 s( 4.38%)p 1.02( 4.46%)d19.03( 83.42%) + f 1.77( 7.74%) + 543. (0.00004) RY*(10) C 19 s( 8.71%)p 3.59( 31.24%)d 6.75( 58.82%) + f 0.14( 1.23%) + 544. (0.00003) RY*(11) C 19 s( 67.69%)p 0.05( 3.21%)d 0.31( 21.15%) + f 0.12( 7.95%) + 545. (0.00002) RY*(12) C 19 s( 4.37%)p16.50( 72.06%)d 1.76( 7.68%) + f 3.64( 15.89%) + 546. (0.00001) RY*(13) C 19 s( 3.67%)p20.11( 73.91%)d 5.83( 21.41%) + f 0.27( 1.01%) + 547. (0.00000) RY*(14) C 19 s( 96.76%)p 0.01( 0.98%)d 0.02( 2.11%) + f 0.00( 0.15%) + 548. (0.00000) RY*(15) C 19 s( 2.59%)p 1.88( 4.85%)d35.77( 92.52%) + f 0.02( 0.04%) + 549. (0.00001) RY*(16) C 19 s( 2.41%)p32.38( 77.92%)d 8.03( 19.32%) + f 0.15( 0.36%) + 550. (0.00001) RY*(17) C 19 s( 4.74%)p 0.63( 3.01%)d19.44( 92.22%) + f 0.00( 0.02%) + 551. (0.00000) RY*(18) C 19 s( 7.59%)p 0.30( 2.30%)d11.87( 90.06%) + f 0.01( 0.05%) + 552. (0.00000) RY*(19) C 19 s( 0.30%)p 1.34( 0.40%)d99.99( 99.26%) + f 0.14( 0.04%) + 553. (0.00000) RY*(20) C 19 s( 0.73%)p 1.55( 1.14%)d 5.57( 4.09%) + f99.99( 94.03%) + 554. (0.00000) RY*(21) C 19 s( 1.01%)p 3.90( 3.93%)d 4.89( 4.94%) + f89.31( 90.12%) + 555. (0.00000) RY*(22) C 19 s( 0.28%)p 0.43( 0.12%)d 3.81( 1.08%) + f99.99( 98.51%) + 556. (0.00000) RY*(23) C 19 s( 0.01%)p 1.00( 0.29%)d 2.34( 0.68%) + f99.99( 99.02%) + 557. (0.00000) RY*(24) C 19 s( 1.27%)p 0.23( 0.29%)d 2.06( 2.61%) + f75.58( 95.83%) + 558. (0.00000) RY*(25) C 19 s( 0.67%)p12.79( 8.56%)d 5.08( 3.40%) + f99.99( 87.37%) + 559. (0.00000) RY*(26) C 19 s( 0.93%)p 3.13( 2.92%)d 4.58( 4.27%) + f98.48( 91.87%) + 560. (0.00089) RY*( 1) H 20 s( 99.55%)p 0.00( 0.45%) + 0.0017 0.9966 -0.0487 -0.0210 -0.0617 + -0.0160 + 561. (0.00014) RY*( 2) H 20 s( 82.51%)p 0.21( 17.49%) + 0.0011 0.0519 0.9069 0.1263 -0.0237 + 0.3979 + 562. (0.00007) RY*( 3) H 20 s( 15.10%)p 5.62( 84.90%) + 563. (0.00004) RY*( 4) H 20 s( 2.27%)p43.10( 97.73%) + 564. (0.00001) RY*( 5) H 20 s( 0.60%)p99.99( 99.40%) + 565. (0.00026) RY*( 1) H 21 s( 97.27%)p 0.03( 2.73%) + -0.0033 0.9856 -0.0367 0.0362 -0.1425 + -0.0753 + 566. (0.00009) RY*( 2) H 21 s( 97.42%)p 0.03( 2.58%) + 567. (0.00005) RY*( 3) H 21 s( 1.93%)p50.95( 98.07%) + 568. (0.00005) RY*( 4) H 21 s( 0.61%)p99.99( 99.39%) + 569. (0.00001) RY*( 5) H 21 s( 2.82%)p34.41( 97.18%) + 570. (0.00018) RY*( 1) H 22 s( 97.97%)p 0.02( 2.03%) + -0.0023 0.9898 0.0053 -0.1201 -0.0753 + 0.0156 + 571. (0.00009) RY*( 2) H 22 s( 99.98%)p 0.00( 0.02%) + 572. (0.00006) RY*( 3) H 22 s( 0.00%)p 1.00(100.00%) + 573. (0.00004) RY*( 4) H 22 s( 0.06%)p99.99( 99.94%) + 574. (0.00001) RY*( 5) H 22 s( 2.04%)p48.01( 97.96%) + 575. (0.00018) RY*( 1) H 23 s( 97.65%)p 0.02( 2.35%) + -0.0031 0.9881 -0.0106 -0.1412 -0.0014 + 0.0598 + 576. (0.00010) RY*( 2) H 23 s( 98.05%)p 0.02( 1.95%) + 577. (0.00005) RY*( 3) H 23 s( 1.75%)p56.02( 98.25%) + 578. (0.00005) RY*( 4) H 23 s( 0.25%)p99.99( 99.75%) + 579. (0.00001) RY*( 5) H 23 s( 2.35%)p41.63( 97.65%) + 580. (0.00033) RY*( 1) H 24 s( 97.16%)p 0.03( 2.84%) + 0.0020 0.9851 0.0349 0.0712 -0.1345 + -0.0720 + 581. (0.00012) RY*( 2) H 24 s( 93.62%)p 0.07( 6.38%) + -0.0013 -0.0453 0.9665 0.2390 0.0019 + 0.0816 + 582. (0.00007) RY*( 3) H 24 s( 1.86%)p52.81( 98.14%) + 583. (0.00004) RY*( 4) H 24 s( 4.90%)p19.41( 95.10%) + 584. (0.00001) RY*( 5) H 24 s( 2.51%)p38.79( 97.49%) + 585. (0.00084) RY*( 1) H 25 s( 99.62%)p 0.00( 0.38%) + 0.0020 0.9968 -0.0517 0.0399 -0.0431 + 0.0193 + 586. (0.00013) RY*( 2) H 25 s( 84.41%)p 0.18( 15.59%) + -0.0002 0.0493 0.9174 -0.0966 -0.1963 + -0.3286 + 587. (0.00007) RY*( 3) H 25 s( 15.31%)p 5.53( 84.69%) + 588. (0.00004) RY*( 4) H 25 s( 0.65%)p99.99( 99.35%) + 589. (0.00001) RY*( 5) H 25 s( 0.04%)p99.99( 99.96%) + 590. (0.00054) RY*( 1) H 26 s( 99.60%)p 0.00( 0.40%) + 0.0014 0.9979 -0.0161 -0.0563 -0.0164 + 0.0240 + 591. (0.00009) RY*( 2) H 26 s( 83.14%)p 0.20( 16.86%) + 592. (0.00006) RY*( 3) H 26 s( 7.48%)p12.37( 92.52%) + 593. (0.00006) RY*( 4) H 26 s( 9.42%)p 9.62( 90.58%) + 594. (0.00001) RY*( 5) H 26 s( 0.40%)p99.99( 99.60%) + 595. (0.00025) RY*( 1) H 27 s( 98.54%)p 0.01( 1.46%) + 0.0002 0.9927 0.0036 -0.0715 -0.0908 + -0.0358 + 596. (0.00007) RY*( 2) H 27 s( 91.51%)p 0.09( 8.49%) + 597. (0.00006) RY*( 3) H 27 s( 5.51%)p17.15( 94.49%) + 598. (0.00007) RY*( 4) H 27 s( 0.18%)p99.99( 99.82%) + 599. (0.00001) RY*( 5) H 27 s( 4.32%)p22.14( 95.68%) + 600. (0.00020) RY*( 1) H 28 s( 98.40%)p 0.02( 1.60%) + -0.0020 0.9920 0.0019 0.1182 0.0447 + 0.0026 + 601. (0.00009) RY*( 2) H 28 s( 99.47%)p 0.01( 0.53%) + 602. (0.00005) RY*( 3) H 28 s( 0.12%)p99.99( 99.88%) + 603. (0.00004) RY*( 4) H 28 s( 0.36%)p99.99( 99.64%) + 604. (0.00001) RY*( 5) H 28 s( 1.70%)p57.71( 98.30%) + 605. (0.00018) RY*( 1) H 29 s( 98.60%)p 0.01( 1.40%) + -0.0022 0.9930 0.0005 0.1138 -0.0320 + 0.0021 + 606. (0.00009) RY*( 2) H 29 s( 99.94%)p 0.00( 0.06%) + 607. (0.00006) RY*( 3) H 29 s( 0.00%)p 1.00(100.00%) + 608. (0.00004) RY*( 4) H 29 s( 0.00%)p 1.00(100.00%) + 609. (0.00001) RY*( 5) H 29 s( 1.52%)p64.96( 98.48%) + 610. (0.00020) RY*( 1) H 30 s( 98.38%)p 0.02( 1.62%) + -0.0020 0.9919 0.0017 0.0802 -0.0986 + 0.0022 + 611. (0.00009) RY*( 2) H 30 s( 99.47%)p 0.01( 0.53%) + 612. (0.00005) RY*( 3) H 30 s( 0.11%)p99.99( 99.89%) + 613. (0.00004) RY*( 4) H 30 s( 0.35%)p99.99( 99.65%) + 614. (0.00001) RY*( 5) H 30 s( 1.74%)p56.41( 98.26%) + 615. (0.00025) RY*( 1) H 31 s( 98.34%)p 0.02( 1.66%) + 0.0005 0.9916 0.0022 -0.0116 0.1266 + 0.0222 + 616. (0.00008) RY*( 2) H 31 s( 90.29%)p 0.11( 9.71%) + 617. (0.00006) RY*( 3) H 31 s( 6.90%)p13.49( 93.10%) + 618. (0.00007) RY*( 4) H 31 s( 0.19%)p99.99( 99.81%) + 619. (0.00001) RY*( 5) H 31 s( 4.34%)p22.04( 95.66%) + 620. (0.00025) RY*( 1) H 32 s( 98.31%)p 0.02( 1.69%) + 0.0006 0.9915 0.0001 0.0188 -0.0806 + 0.1004 + 621. (0.00008) RY*( 2) H 32 s( 74.25%)p 0.35( 25.75%) + 622. (0.00006) RY*( 3) H 32 s( 9.95%)p 9.05( 90.05%) + 623. (0.00006) RY*( 4) H 32 s( 14.32%)p 5.98( 85.68%) + 624. (0.00001) RY*( 5) H 32 s( 3.23%)p29.98( 96.77%) + 625. (0.00029) RY*( 1) H 33 s( 97.55%)p 0.03( 2.45%) + 0.0018 0.9874 0.0234 0.0086 -0.1396 + 0.0701 + 626. (0.00012) RY*( 2) H 33 s( 95.42%)p 0.05( 4.58%) + -0.0028 -0.0204 0.9766 -0.1659 -0.0532 + -0.1243 + 627. (0.00006) RY*( 3) H 33 s( 2.19%)p44.57( 97.81%) + 628. (0.00004) RY*( 4) H 33 s( 1.84%)p53.20( 98.16%) + 629. (0.00001) RY*( 5) H 33 s( 3.05%)p31.84( 96.95%) + 630. (0.00930) BD*( 1) C 1 - C 2 + ( 54.61%) 0.7390* C 1 s( 32.29%)p 2.09( 67.57%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5682 0.0090 -0.0005 0.0004 + 0.5934 -0.0229 -0.0049 0.5669 -0.0089 + -0.0007 -0.0392 -0.0044 0.0043 0.0283 + 0.0078 -0.0008 -0.0007 -0.0033 0.0000 + -0.0162 0.0019 -0.0134 -0.0023 0.0009 + -0.0039 -0.0049 -0.0003 0.0008 -0.0012 + 0.0059 + ( 45.39%) -0.6737* C 2 s( 30.76%)p 2.25( 69.15%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.5546 0.0051 -0.0044 0.0004 + -0.6359 -0.0159 0.0112 -0.5352 0.0042 + 0.0078 0.0169 0.0011 -0.0008 0.0210 + 0.0082 0.0017 -0.0002 -0.0021 -0.0017 + 0.0094 -0.0005 -0.0130 -0.0033 -0.0002 + 0.0051 0.0046 0.0045 0.0003 0.0030 + -0.0059 + 631. (0.00942) BD*( 1) C 1 - C 8 + ( 54.63%) 0.7391* C 1 s( 32.29%)p 2.09( 67.57%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5682 0.0087 -0.0004 0.0004 + -0.7822 0.0246 0.0054 0.2509 0.0025 + 0.0005 -0.0128 0.0049 -0.0043 -0.0297 + -0.0033 0.0024 0.0000 0.0003 -0.0000 + 0.0126 0.0075 -0.0140 -0.0025 0.0004 + 0.0053 -0.0028 -0.0006 0.0011 -0.0056 + 0.0024 + ( 45.37%) -0.6736* C 8 s( 30.71%)p 2.25( 69.20%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.5542 0.0051 -0.0041 0.0004 + 0.8065 0.0124 -0.0136 -0.2003 0.0106 + 0.0019 0.0316 -0.0021 0.0001 -0.0052 + -0.0053 0.0025 0.0001 0.0025 0.0016 + 0.0217 0.0053 -0.0131 -0.0035 -0.0008 + -0.0061 0.0011 -0.0021 -0.0041 0.0057 + -0.0044 + 632. (0.01966) BD*( 1) C 2 - C 3 + ( 49.62%) 0.7044* C 2 s( 34.19%)p 1.92( 65.67%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0001 -0.5847 0.0030 -0.0035 0.0001 + 0.0749 -0.0102 -0.0025 -0.7063 0.0041 + 0.0014 -0.3898 0.0103 -0.0021 0.0013 + 0.0018 -0.0053 0.0021 -0.0209 -0.0088 + 0.0240 0.0068 0.0039 0.0017 0.0077 + 0.0029 -0.0003 0.0083 0.0039 0.0006 + 0.0037 + ( 50.38%) -0.7098* C 3 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0000 -0.5968 0.0051 -0.0057 0.0004 + -0.0340 0.0132 -0.0019 0.6950 0.0189 + -0.0003 0.3974 0.0028 -0.0035 0.0050 + 0.0018 0.0035 0.0009 -0.0227 -0.0094 + 0.0174 0.0072 0.0024 0.0021 -0.0058 + -0.0005 0.0007 -0.0073 -0.0010 -0.0009 + -0.0058 + 633. (0.21526) BD*( 2) C 2 - C 3 + ( 57.13%) 0.7559* C 2 s( 0.03%)p99.99( 99.91%)d 1.32( 0.03%) + f 1.15( 0.03%) + -0.0001 0.0143 0.0075 0.0006 0.0003 + 0.3895 0.0042 0.0064 -0.4222 0.0008 + -0.0067 0.8178 -0.0044 0.0161 0.0021 + 0.0035 0.0090 0.0012 0.0090 0.0050 + 0.0027 0.0069 0.0023 0.0089 -0.0031 + -0.0098 0.0104 0.0006 0.0088 0.0021 + 0.0021 + ( 42.87%) -0.6547* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.02%) + 0.0000 0.0046 0.0044 0.0018 0.0004 + 0.4120 -0.0060 0.0086 -0.4334 0.0038 + -0.0120 0.8007 -0.0128 0.0179 -0.0091 + -0.0022 0.0042 0.0008 0.0026 -0.0046 + 0.0020 -0.0017 -0.0100 -0.0068 -0.0013 + -0.0071 0.0103 0.0006 0.0086 0.0020 + 0.0027 + 634. (0.01449) BD*( 1) C 2 - C 7 + ( 49.27%) 0.7019* C 2 s( 34.97%)p 1.86( 64.87%)d 0.00( 0.15%) + f 0.00( 0.01%) + 0.0001 -0.5913 -0.0024 -0.0007 0.0001 + -0.6609 -0.0027 0.0025 0.1859 -0.0131 + -0.0027 0.4208 -0.0094 -0.0011 0.0135 + 0.0020 0.0246 0.0064 0.0035 -0.0034 + -0.0243 -0.0036 -0.0001 0.0014 -0.0079 + -0.0013 0.0020 0.0053 -0.0057 -0.0031 + 0.0004 + ( 50.73%) -0.7123* C 7 s( 35.87%)p 1.78( 64.02%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0000 -0.5989 0.0035 -0.0011 0.0009 + 0.6676 0.0246 -0.0075 -0.1418 0.0128 + -0.0009 -0.4166 -0.0055 0.0024 0.0112 + 0.0026 0.0222 0.0080 -0.0091 -0.0018 + -0.0130 -0.0066 0.0031 0.0014 0.0064 + 0.0017 -0.0008 -0.0059 0.0035 0.0046 + -0.0020 + 635. (0.00738) BD*( 1) C 3 - C 4 + ( 49.76%) 0.7054* C 3 s( 35.20%)p 1.84( 64.64%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 -0.5931 -0.0171 -0.0019 -0.0002 + -0.5911 -0.0006 0.0059 -0.5440 -0.0271 + 0.0026 0.0130 -0.0127 -0.0016 -0.0268 + -0.0077 0.0085 -0.0029 0.0070 0.0007 + -0.0157 0.0017 0.0162 0.0034 0.0016 + 0.0047 0.0040 0.0022 -0.0001 0.0058 + -0.0045 + ( 50.24%) -0.7088* C 4 s( 35.86%)p 1.78( 64.01%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5988 -0.0056 -0.0023 0.0002 + 0.6155 0.0315 -0.0054 0.5083 -0.0009 + -0.0052 -0.0395 -0.0165 -0.0003 -0.0279 + -0.0067 0.0002 0.0008 -0.0059 0.0032 + 0.0039 -0.0041 0.0176 0.0033 0.0011 + -0.0053 -0.0044 -0.0023 -0.0011 -0.0034 + 0.0073 + 636. (0.00681) BD*( 1) C 3 - H 20 + ( 38.93%) 0.6239* C 3 s( 29.13%)p 2.43( 70.79%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5396 -0.0102 -0.0072 0.0001 + -0.6912 0.0107 0.0137 0.1738 -0.0005 + -0.0024 0.4467 -0.0055 -0.0081 -0.0075 + -0.0036 -0.0189 -0.0053 0.0040 0.0002 + 0.0142 0.0048 -0.0012 0.0007 -0.0056 + -0.0016 0.0017 0.0061 -0.0041 -0.0030 + 0.0015 + ( 61.07%) -0.7815* H 20 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0018 0.0011 0.0143 -0.0043 + -0.0098 + 637. (0.00745) BD*( 1) C 4 - C 5 + ( 50.16%) 0.7083* C 4 s( 35.62%)p 1.80( 64.23%)d 0.00( 0.15%) + f 0.00( 0.01%) + 0.0000 0.5967 0.0078 0.0015 0.0001 + 0.6701 0.0284 -0.0050 -0.1432 0.0180 + -0.0001 -0.4141 -0.0045 0.0019 -0.0174 + 0.0003 -0.0268 -0.0045 0.0139 -0.0019 + 0.0133 0.0058 -0.0010 -0.0011 0.0060 + 0.0007 -0.0016 -0.0076 0.0033 0.0040 + -0.0011 + ( 49.84%) -0.7060* C 5 s( 35.75%)p 1.79( 64.12%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5979 0.0056 0.0012 -0.0002 + -0.6518 -0.0094 0.0048 0.1934 0.0286 + -0.0014 0.4215 0.0196 -0.0031 -0.0017 + -0.0058 -0.0241 -0.0062 0.0040 0.0016 + 0.0204 0.0044 -0.0071 0.0010 -0.0050 + -0.0018 0.0014 0.0060 -0.0051 -0.0021 + 0.0032 + 638. (0.18986) BD*( 2) C 4 - C 5 + ( 57.22%) 0.7564* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 0.0019 0.0006 0.0000 0.0000 + 0.4061 -0.0050 0.0066 -0.4268 0.0059 + -0.0073 0.8074 -0.0107 0.0139 -0.0054 + -0.0060 0.0017 0.0039 -0.0028 -0.0020 + -0.0006 0.0007 -0.0096 -0.0102 -0.0025 + -0.0095 0.0086 0.0009 0.0092 0.0030 + 0.0015 + ( 42.78%) -0.6541* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.02%) + 0.0000 0.0007 0.0004 -0.0002 0.0000 + 0.4009 -0.0093 0.0078 -0.4219 0.0100 + -0.0078 0.8124 -0.0178 0.0152 0.0015 + 0.0030 -0.0055 -0.0063 -0.0035 -0.0037 + -0.0048 -0.0047 0.0017 0.0050 -0.0008 + -0.0092 0.0100 0.0003 0.0076 0.0009 + 0.0010 + 639. (0.00691) BD*( 1) C 4 - H 21 + ( 39.65%) 0.6297* C 4 s( 28.47%)p 2.51( 71.44%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5334 0.0104 0.0037 -0.0003 + 0.0604 -0.0009 -0.0001 -0.7327 0.0174 + 0.0064 -0.4165 0.0094 0.0039 0.0105 + -0.0010 -0.0053 0.0008 -0.0133 -0.0067 + 0.0182 0.0059 -0.0045 0.0025 0.0091 + 0.0041 0.0008 0.0071 0.0038 0.0034 + 0.0016 + ( 60.35%) -0.7769* H 21 s( 99.94%)p 0.00( 0.06%) + -0.9997 0.0006 -0.0008 -0.0022 0.0202 + 0.0118 + 640. (0.00746) BD*( 1) C 5 - C 6 + ( 49.78%) 0.7056* C 5 s( 35.77%)p 1.79( 64.10%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5980 -0.0060 -0.0012 0.0001 + -0.0843 -0.0260 0.0007 0.6878 0.0138 + -0.0050 0.3993 0.0200 -0.0030 -0.0049 + 0.0042 0.0000 0.0005 -0.0234 -0.0060 + 0.0222 0.0056 0.0089 -0.0007 -0.0050 + -0.0011 0.0015 -0.0072 -0.0034 0.0023 + -0.0035 + ( 50.22%) -0.7086* C 6 s( 35.65%)p 1.80( 64.21%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5970 -0.0077 -0.0014 -0.0001 + 0.0373 -0.0222 0.0009 -0.7030 -0.0264 + 0.0055 -0.3812 -0.0026 0.0022 0.0112 + -0.0008 0.0098 -0.0021 -0.0266 -0.0066 + 0.0163 0.0085 0.0034 0.0016 0.0061 + 0.0010 0.0002 0.0073 0.0006 0.0014 + 0.0051 + 641. (0.00652) BD*( 1) C 5 - H 22 + ( 39.35%) 0.6273* C 5 s( 28.43%)p 2.51( 71.48%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5331 0.0112 0.0027 -0.0002 + -0.6363 0.0142 0.0062 -0.5557 0.0125 + 0.0052 0.0259 -0.0007 -0.0004 -0.0207 + -0.0079 -0.0084 0.0010 0.0108 -0.0001 + -0.0031 -0.0011 0.0067 0.0049 -0.0006 + 0.0056 0.0054 0.0079 -0.0004 0.0033 + -0.0045 + ( 60.65%) -0.7788* H 22 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0009 -0.0010 0.0175 0.0151 + -0.0007 + 642. (0.00752) BD*( 1) C 6 - C 7 + ( 50.28%) 0.7091* C 6 s( 35.74%)p 1.79( 64.14%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5978 0.0053 0.0018 -0.0003 + -0.5811 -0.0037 0.0052 -0.5494 -0.0319 + 0.0046 0.0235 -0.0150 0.0004 0.0246 + 0.0098 -0.0086 0.0014 -0.0006 -0.0011 + 0.0098 -0.0003 -0.0165 -0.0049 0.0001 + 0.0045 0.0050 0.0014 -0.0005 0.0059 + -0.0054 + ( 49.72%) -0.7051* C 7 s( 35.21%)p 1.84( 64.64%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5932 0.0126 0.0017 0.0001 + 0.6234 0.0296 -0.0067 0.5060 -0.0015 + -0.0053 -0.0229 -0.0161 0.0008 0.0292 + 0.0068 0.0042 -0.0006 0.0056 -0.0039 + -0.0076 0.0045 -0.0178 -0.0026 0.0015 + -0.0051 -0.0041 -0.0021 -0.0010 -0.0024 + 0.0073 + 643. (0.16880) BD*( 2) C 6 - C 7 + ( 56.33%) 0.7505* C 6 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0001 -0.0078 0.0011 -0.0000 0.0001 + 0.4140 -0.0070 0.0080 -0.4114 0.0061 + -0.0085 0.8112 -0.0144 0.0159 0.0042 + 0.0017 -0.0072 -0.0076 -0.0019 -0.0063 + -0.0052 -0.0072 0.0072 0.0029 -0.0022 + -0.0082 0.0103 -0.0002 0.0087 0.0014 + 0.0023 + ( 43.67%) -0.6608* C 7 s( 0.03%)p99.99( 99.93%)d 0.93( 0.02%) + f 1.03( 0.03%) + 0.0002 -0.0155 0.0034 0.0004 0.0002 + 0.3974 -0.0097 0.0074 -0.4350 0.0081 + -0.0083 0.8070 -0.0150 0.0159 0.0049 + 0.0006 0.0038 0.0040 0.0070 0.0052 + 0.0061 0.0046 0.0060 0.0032 -0.0020 + -0.0101 0.0084 0.0012 0.0087 0.0028 + 0.0002 + 644. (0.00658) BD*( 1) C 6 - H 23 + ( 39.63%) 0.6295* C 6 s( 28.55%)p 2.50( 71.35%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5342 0.0101 0.0031 -0.0003 + -0.6982 0.0163 0.0063 0.1769 -0.0038 + -0.0010 0.4409 -0.0103 -0.0036 0.0143 + 0.0025 0.0136 0.0074 0.0031 -0.0020 + -0.0163 -0.0055 -0.0051 0.0013 -0.0094 + 0.0001 0.0038 0.0052 -0.0057 -0.0018 + -0.0022 + ( 60.37%) -0.7770* H 23 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0003 -0.0011 0.0195 -0.0048 + -0.0121 + 645. (0.00655) BD*( 1) C 7 - H 24 + ( 39.07%) 0.6251* C 7 s( 28.86%)p 2.46( 71.06%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0004 0.5372 -0.0079 -0.0028 0.0006 + 0.0667 -0.0016 0.0007 -0.7300 0.0143 + 0.0070 -0.4160 0.0089 0.0025 -0.0042 + -0.0028 0.0073 -0.0011 0.0100 0.0084 + -0.0164 -0.0075 0.0024 -0.0007 0.0086 + 0.0039 0.0001 0.0070 0.0046 0.0017 + 0.0017 + ( 60.93%) -0.7806* H 24 s( 99.95%)p 0.00( 0.05%) + 0.9997 0.0017 0.0009 -0.0018 0.0204 + 0.0115 + 646. (0.01968) BD*( 1) C 8 - C 9 + ( 49.61%) 0.7044* C 8 s( 34.21%)p 1.92( 65.65%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0001 -0.5849 0.0029 -0.0028 0.0001 + 0.2300 0.0078 0.0010 -0.6151 0.0076 + 0.0037 0.4743 -0.0115 -0.0000 0.0170 + 0.0028 -0.0155 -0.0017 0.0187 0.0097 + 0.0122 0.0051 0.0006 -0.0005 -0.0069 + -0.0015 -0.0053 -0.0071 -0.0043 -0.0025 + -0.0009 + ( 50.39%) -0.7098* C 9 s( 35.62%)p 1.80( 64.25%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5968 0.0025 -0.0045 0.0003 + -0.2632 -0.0175 0.0013 0.5894 0.0106 + -0.0006 -0.4748 -0.0049 0.0031 0.0060 + 0.0044 -0.0079 -0.0029 0.0245 0.0071 + 0.0200 0.0014 -0.0071 0.0018 0.0047 + 0.0009 0.0029 0.0054 0.0068 0.0029 + 0.0014 + 647. (0.01443) BD*( 1) C 8 - C 19 + ( 49.27%) 0.7019* C 8 s( 35.01%)p 1.85( 64.84%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0001 -0.5917 -0.0024 -0.0010 0.0002 + 0.5272 0.0075 -0.0012 0.4154 -0.0099 + -0.0035 -0.4445 0.0112 0.0025 -0.0235 + -0.0038 0.0252 0.0045 0.0058 0.0062 + -0.0065 -0.0012 0.0003 0.0003 0.0067 + 0.0013 0.0041 0.0008 -0.0074 0.0007 + 0.0032 + ( 50.73%) -0.7123* C 19 s( 35.87%)p 1.78( 64.01%)d 0.00( 0.11%) + f 0.00( 0.01%) + -0.0000 -0.5989 0.0024 -0.0015 0.0007 + -0.5539 -0.0270 0.0070 -0.3749 0.0007 + 0.0025 0.4380 0.0047 -0.0025 -0.0177 + -0.0057 0.0177 0.0075 0.0185 0.0041 + 0.0024 -0.0044 -0.0020 0.0016 -0.0060 + -0.0009 -0.0024 0.0024 0.0066 -0.0009 + -0.0045 + 648. (0.21526) BD*( 2) C 8 - C 19 + ( 56.75%) 0.7533* C 8 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0001 -0.0042 -0.0062 0.0001 -0.0003 + 0.1317 0.0064 0.0034 0.6380 0.0003 + 0.0137 0.7578 -0.0014 0.0179 -0.0052 + -0.0076 -0.0125 -0.0037 0.0039 -0.0015 + -0.0025 0.0024 0.0007 0.0081 0.0005 + -0.0025 -0.0129 0.0094 -0.0047 0.0029 + 0.0026 + ( 43.25%) -0.6576* C 19 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0043 -0.0021 -0.0002 -0.0001 + 0.1425 -0.0042 0.0036 0.6520 -0.0115 + 0.0146 0.7439 -0.0106 0.0166 -0.0007 + 0.0027 -0.0015 0.0005 0.0030 0.0008 + -0.0073 -0.0030 -0.0090 -0.0078 0.0005 + -0.0039 -0.0104 0.0093 -0.0044 0.0023 + 0.0040 + 649. (0.00662) BD*( 1) C 9 - C 10 + ( 49.87%) 0.7062* C 9 s( 35.18%)p 1.84( 64.66%)d 0.00( 0.15%) + f 0.00( 0.01%) + 0.0000 -0.5929 -0.0156 -0.0018 -0.0001 + 0.7698 0.0125 -0.0073 -0.2276 -0.0226 + -0.0009 0.0329 0.0161 0.0023 0.0064 + 0.0055 0.0080 -0.0039 -0.0022 -0.0009 + -0.0320 -0.0027 0.0181 0.0025 -0.0020 + -0.0059 0.0010 -0.0002 -0.0026 0.0042 + -0.0067 + ( 50.13%) -0.7080* C 10 s( 35.95%)p 1.78( 63.93%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 -0.5994 -0.0145 -0.0050 -0.0003 + -0.7747 -0.0249 0.0013 0.1949 -0.0127 + -0.0035 -0.0104 0.0151 0.0043 0.0208 + 0.0004 -0.0093 0.0025 0.0070 -0.0040 + -0.0161 -0.0081 0.0146 0.0036 -0.0010 + 0.0053 -0.0016 0.0013 0.0012 -0.0062 + 0.0037 + 650. (0.16656) BD*( 2) C 9 - C 10 + ( 43.73%) 0.6613* C 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0001 0.0039 0.0031 0.0012 0.0003 + -0.1606 0.0048 -0.0032 -0.6587 0.0107 + -0.0160 -0.7341 0.0142 -0.0168 0.0095 + 0.0036 0.0075 0.0050 -0.0038 0.0009 + -0.0044 0.0024 -0.0062 -0.0034 -0.0018 + 0.0003 0.0115 -0.0098 0.0044 -0.0036 + -0.0023 + ( 56.27%) -0.7501* C 10 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0054 0.0005 0.0009 -0.0001 + -0.1601 0.0021 -0.0041 -0.6584 0.0110 + -0.0187 -0.7343 0.0110 -0.0200 -0.0016 + -0.0078 -0.0069 -0.0083 0.0007 0.0024 + -0.0049 -0.0048 -0.0097 -0.0016 -0.0022 + 0.0056 0.0114 -0.0100 0.0049 -0.0001 + -0.0051 + 651. (0.00682) BD*( 1) C 9 - H 25 + ( 38.87%) 0.6234* C 9 s( 29.16%)p 2.43( 70.76%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5399 0.0111 0.0060 -0.0001 + -0.5562 0.0087 0.0110 -0.4058 0.0045 + 0.0068 0.4829 -0.0058 -0.0083 -0.0149 + -0.0042 0.0174 0.0037 0.0114 0.0012 + -0.0050 0.0002 -0.0002 -0.0010 -0.0048 + -0.0018 -0.0032 0.0013 0.0069 0.0002 + -0.0033 + ( 61.13%) -0.7819* H 25 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0021 -0.0010 0.0114 0.0089 + -0.0104 + 652. (0.01198) BD*( 1) C 10 - C 11 + ( 51.09%) 0.7148* C 10 s( 35.55%)p 1.81( 64.23%)d 0.01( 0.20%) + f 0.00( 0.02%) + 0.0001 0.5963 -0.0002 -0.0011 -0.0004 + -0.5568 -0.0197 0.0063 -0.3606 0.0005 + 0.0057 0.4492 0.0025 -0.0065 0.0249 + 0.0020 -0.0284 -0.0028 -0.0231 -0.0010 + 0.0053 0.0015 0.0000 -0.0001 -0.0058 + -0.0019 -0.0027 0.0034 0.0087 0.0000 + -0.0053 + ( 48.91%) -0.6993* C 11 s( 33.77%)p 1.96( 66.19%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0001 0.5811 0.0005 0.0002 0.0002 + 0.5413 0.0068 0.0043 0.4124 -0.0087 + 0.0012 -0.4456 0.0124 -0.0030 0.0047 + 0.0084 -0.0096 -0.0078 -0.0052 -0.0051 + 0.0057 0.0018 -0.0036 -0.0002 0.0021 + 0.0014 0.0004 -0.0014 -0.0043 -0.0005 + 0.0022 + 653. (0.00703) BD*( 1) C 10 - H 26 + ( 39.54%) 0.6288* C 10 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5328 0.0105 0.0040 -0.0002 + 0.2468 -0.0047 -0.0040 -0.6299 0.0091 + 0.0089 0.5071 -0.0059 -0.0077 0.0109 + 0.0019 -0.0082 -0.0027 0.0192 0.0039 + 0.0094 0.0044 -0.0004 -0.0015 -0.0053 + -0.0001 -0.0046 -0.0060 -0.0041 -0.0026 + -0.0000 + ( 60.46%) -0.7775* H 26 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0016 -0.0006 -0.0057 0.0135 + -0.0110 + 654. (0.01278) BD*( 1) C 11 - C 12 + ( 49.80%) 0.7057* C 11 s( 32.35%)p 2.09( 67.56%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0001 -0.5687 0.0038 0.0004 0.0003 + 0.7927 0.0117 -0.0124 -0.2154 -0.0031 + 0.0034 0.0220 0.0003 -0.0003 0.0102 + 0.0066 -0.0029 -0.0005 -0.0058 0.0003 + -0.0167 -0.0114 0.0114 0.0071 -0.0004 + -0.0059 0.0015 -0.0006 -0.0022 0.0061 + -0.0061 + ( 50.20%) -0.7085* C 12 s( 32.26%)p 2.10( 67.65%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0001 -0.5680 0.0030 0.0001 0.0003 + -0.7934 -0.0107 0.0136 0.2150 0.0029 + -0.0037 -0.0227 -0.0003 0.0003 0.0091 + 0.0082 -0.0001 -0.0009 0.0029 0.0001 + -0.0159 -0.0141 0.0068 0.0090 0.0005 + 0.0074 -0.0021 -0.0013 -0.0011 -0.0051 + 0.0052 + 655. (0.01200) BD*( 1) C 11 - C 18 + ( 48.86%) 0.6990* C 11 s( 33.82%)p 1.96( 66.14%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5815 -0.0015 0.0004 -0.0001 + -0.2327 -0.0100 -0.0037 0.6320 -0.0035 + 0.0029 -0.4556 0.0115 -0.0029 0.0069 + 0.0051 -0.0075 -0.0038 0.0095 0.0081 + 0.0045 0.0063 0.0012 -0.0005 0.0019 + -0.0013 0.0015 0.0031 0.0022 0.0020 + -0.0009 + ( 51.14%) -0.7151* C 18 s( 35.52%)p 1.81( 64.27%)d 0.01( 0.19%) + f 0.00( 0.02%) + -0.0001 -0.5960 0.0014 0.0031 0.0004 + 0.2739 0.0196 -0.0036 -0.5827 -0.0116 + 0.0100 0.4769 0.0048 -0.0076 0.0135 + 0.0041 -0.0096 -0.0034 0.0361 0.0040 + 0.0162 0.0032 -0.0003 -0.0005 -0.0064 + 0.0012 -0.0047 -0.0060 -0.0065 -0.0055 + 0.0007 + 656. (0.19786) BD*( 2) C 11 - C 18 + ( 42.68%) 0.6533* C 11 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.01%) + 0.0000 -0.0085 -0.0002 -0.0003 0.0000 + -0.1530 -0.0009 0.0012 -0.6192 -0.0094 + -0.0032 -0.7698 -0.0017 -0.0023 -0.0040 + -0.0026 -0.0060 -0.0043 0.0006 0.0020 + -0.0017 -0.0055 -0.0004 -0.0063 -0.0004 + 0.0021 0.0080 -0.0064 0.0030 -0.0012 + -0.0017 + ( 57.32%) -0.7571* C 18 s( 0.04%)p99.99( 99.88%)d 1.13( 0.04%) + f 0.97( 0.04%) + -0.0001 -0.0193 -0.0014 -0.0006 0.0000 + -0.1618 0.0016 -0.0016 -0.6576 0.0042 + -0.0068 -0.7349 0.0023 -0.0088 -0.0011 + -0.0022 0.0025 -0.0011 -0.0010 -0.0014 + 0.0097 0.0038 0.0152 0.0083 -0.0029 + -0.0006 0.0146 -0.0097 0.0054 -0.0042 + -0.0002 + 657. (0.01244) BD*( 1) C 12 - C 13 + ( 49.15%) 0.7011* C 12 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5817 -0.0017 0.0002 -0.0002 + 0.5660 0.0066 0.0061 0.5668 -0.0131 + 0.0024 0.1389 -0.0070 0.0017 -0.0071 + -0.0122 -0.0046 -0.0031 -0.0017 -0.0030 + -0.0013 -0.0007 0.0085 0.0061 -0.0007 + -0.0021 -0.0016 0.0001 0.0026 -0.0032 + 0.0028 + ( 50.85%) -0.7131* C 13 s( 35.66%)p 1.80( 64.14%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5972 0.0024 0.0038 0.0006 + -0.5816 -0.0243 0.0090 -0.5215 -0.0018 + 0.0096 -0.1741 -0.0017 0.0032 -0.0325 + -0.0066 -0.0102 -0.0017 -0.0110 -0.0013 + -0.0000 -0.0006 0.0223 0.0011 0.0042 + 0.0041 0.0051 0.0001 -0.0043 0.0048 + -0.0080 + 658. (0.17932) BD*( 2) C 12 - C 13 + ( 50.72%) 0.7122* C 12 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.01%) + 0.0000 -0.0083 -0.0004 -0.0002 -0.0000 + -0.0706 -0.0037 -0.0030 -0.1785 -0.0064 + -0.0001 0.9811 0.0037 0.0044 0.0011 + 0.0031 -0.0065 -0.0110 0.0039 -0.0055 + 0.0011 0.0001 0.0001 -0.0037 -0.0103 + 0.0020 0.0052 0.0003 -0.0010 0.0002 + 0.0002 + ( 49.28%) -0.7020* C 13 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + -0.0001 -0.0097 -0.0010 -0.0006 0.0000 + -0.0881 0.0001 -0.0010 -0.2151 0.0038 + -0.0023 0.9721 -0.0115 0.0126 -0.0036 + -0.0005 0.0048 0.0009 0.0127 0.0075 + 0.0026 0.0013 0.0066 0.0027 -0.0153 + 0.0051 0.0086 0.0022 0.0035 0.0010 + -0.0010 + 659. (0.01250) BD*( 1) C 12 - C 17 + ( 49.16%) 0.7011* C 12 s( 33.82%)p 1.96( 66.15%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5815 -0.0017 0.0001 -0.0002 + 0.2101 0.0120 0.0043 -0.7746 0.0083 + -0.0047 -0.1306 0.0076 -0.0018 0.0046 + 0.0069 0.0024 0.0012 -0.0032 -0.0034 + 0.0052 0.0103 0.0088 0.0063 0.0008 + -0.0010 0.0026 0.0019 0.0014 -0.0028 + 0.0032 + ( 50.84%) -0.7130* C 17 s( 35.67%)p 1.80( 64.13%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5973 0.0025 0.0037 0.0006 + -0.2468 -0.0201 0.0033 0.7474 0.0137 + -0.0128 0.1450 0.0005 -0.0031 0.0169 + 0.0038 0.0025 0.0010 -0.0127 -0.0017 + 0.0282 0.0056 0.0231 0.0013 -0.0036 + 0.0012 -0.0071 -0.0030 -0.0017 0.0083 + -0.0049 + 660. (0.00687) BD*( 1) C 13 - C 14 + ( 49.87%) 0.7062* C 13 s( 35.73%)p 1.80( 64.13%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.5975 -0.0138 -0.0038 -0.0000 + 0.7767 0.0263 -0.0013 -0.1913 0.0179 + 0.0026 0.0220 0.0049 0.0011 0.0245 + -0.0001 0.0015 -0.0013 -0.0016 0.0015 + -0.0143 -0.0100 0.0193 0.0010 -0.0010 + -0.0070 0.0013 0.0014 0.0004 0.0064 + -0.0032 + ( 50.13%) -0.7080* C 14 s( 35.72%)p 1.80( 64.14%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5976 -0.0058 -0.0018 0.0003 + -0.7655 -0.0163 0.0069 0.2318 0.0311 + -0.0007 -0.0198 0.0053 0.0003 0.0064 + 0.0063 -0.0040 0.0003 -0.0012 0.0007 + -0.0263 -0.0069 0.0201 0.0034 0.0003 + 0.0069 -0.0024 -0.0004 -0.0004 -0.0034 + 0.0069 + 661. (0.00655) BD*( 1) C 13 - H 27 + ( 39.43%) 0.6279* C 13 s( 28.54%)p 2.50( 71.39%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0004 0.5341 -0.0087 -0.0005 0.0006 + 0.2174 -0.0050 -0.0004 -0.8019 0.0156 + 0.0034 -0.1524 0.0023 -0.0001 -0.0144 + -0.0035 -0.0043 -0.0007 0.0021 0.0037 + -0.0145 -0.0102 -0.0004 -0.0045 0.0056 + -0.0033 0.0103 0.0048 0.0000 -0.0017 + 0.0021 + ( 60.57%) -0.7783* H 27 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0014 0.0006 -0.0073 0.0222 + 0.0044 + 662. (0.00749) BD*( 1) C 14 - C 15 + ( 50.01%) 0.7072* C 14 s( 35.70%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5975 0.0074 0.0015 0.0002 + -0.2407 -0.0310 0.0016 0.7512 0.0155 + -0.0053 0.1342 0.0004 -0.0006 -0.0033 + -0.0081 -0.0003 -0.0018 0.0118 0.0016 + -0.0281 -0.0055 -0.0167 -0.0031 -0.0031 + 0.0028 -0.0066 -0.0026 -0.0018 0.0065 + -0.0022 + ( 49.99%) -0.7070* C 15 s( 35.75%)p 1.79( 64.12%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5979 0.0061 0.0016 -0.0001 + 0.1868 -0.0194 -0.0013 -0.7654 -0.0292 + 0.0058 -0.1381 -0.0076 0.0011 -0.0205 + -0.0015 -0.0027 -0.0007 0.0088 0.0021 + -0.0170 -0.0085 -0.0191 -0.0017 0.0031 + -0.0016 0.0061 0.0038 0.0011 -0.0030 + 0.0063 + 663. (0.16911) BD*( 2) C 14 - C 15 + ( 50.86%) 0.7132* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0019 0.0001 -0.0004 0.0000 + -0.0842 0.0018 -0.0016 -0.1998 0.0038 + -0.0036 0.9756 -0.0180 0.0178 -0.0016 + -0.0012 0.0040 0.0015 0.0079 0.0106 + 0.0013 0.0021 0.0037 0.0042 -0.0140 + 0.0028 0.0071 0.0014 -0.0023 -0.0006 + 0.0001 + ( 49.14%) -0.7010* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0002 0.0001 -0.0003 0.0000 + -0.0817 0.0017 -0.0015 -0.1963 0.0043 + -0.0036 0.9765 -0.0194 0.0181 -0.0015 + -0.0005 0.0090 0.0065 -0.0052 -0.0080 + -0.0017 -0.0022 -0.0004 -0.0020 -0.0137 + 0.0032 0.0078 -0.0000 -0.0003 0.0003 + 0.0001 + 664. (0.00655) BD*( 1) C 14 - H 28 + ( 39.54%) 0.6288* C 14 s( 28.52%)p 2.50( 71.38%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5339 -0.0108 -0.0034 0.0002 + -0.5880 0.0138 0.0052 -0.5823 0.0135 + 0.0046 -0.1690 0.0038 0.0018 0.0262 + 0.0075 0.0050 0.0022 0.0023 0.0023 + -0.0018 0.0008 0.0018 -0.0049 0.0059 + 0.0077 0.0071 0.0012 -0.0042 0.0009 + -0.0013 + ( 60.46%) -0.7776* H 28 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0006 0.0010 0.0162 0.0161 + 0.0047 + 665. (0.00749) BD*( 1) C 15 - C 16 + ( 49.99%) 0.7070* C 15 s( 35.75%)p 1.79( 64.11%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5979 -0.0062 -0.0015 0.0001 + -0.5398 0.0024 0.0039 -0.5683 -0.0352 + 0.0044 -0.1595 -0.0070 0.0013 -0.0246 + -0.0081 -0.0087 -0.0016 -0.0072 -0.0018 + -0.0091 0.0030 0.0186 0.0015 0.0035 + 0.0042 0.0043 0.0009 -0.0042 0.0063 + -0.0028 + ( 50.01%) -0.7072* C 16 s( 35.71%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5975 -0.0074 -0.0014 -0.0002 + 0.5794 0.0346 -0.0041 0.5290 -0.0022 + -0.0037 0.1570 0.0022 -0.0007 -0.0257 + -0.0087 -0.0068 -0.0027 -0.0109 -0.0008 + 0.0114 -0.0043 0.0164 0.0029 -0.0036 + -0.0054 -0.0041 0.0006 0.0038 -0.0022 + 0.0063 + 666. (0.00667) BD*( 1) C 15 - H 29 + ( 39.55%) 0.6289* C 15 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5332 -0.0103 -0.0032 0.0003 + -0.8154 0.0185 0.0082 0.2211 -0.0050 + -0.0022 -0.0236 0.0005 0.0002 -0.0125 + -0.0037 -0.0007 0.0005 -0.0054 0.0002 + 0.0217 0.0064 -0.0005 -0.0054 0.0008 + 0.0116 -0.0033 -0.0023 -0.0027 -0.0018 + 0.0020 + ( 60.45%) -0.7775* H 29 s( 99.94%)p 0.00( 0.06%) + 0.9997 -0.0006 0.0010 0.0227 -0.0061 + 0.0007 + 667. (0.00688) BD*( 1) C 16 - C 17 + ( 50.14%) 0.7081* C 16 s( 35.72%)p 1.80( 64.14%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5977 0.0058 0.0019 -0.0003 + 0.7777 0.0294 -0.0063 -0.1863 0.0187 + 0.0029 0.0237 0.0066 -0.0001 -0.0200 + -0.0029 0.0003 0.0008 0.0018 -0.0009 + 0.0185 0.0088 -0.0203 -0.0033 -0.0006 + -0.0072 0.0015 0.0012 0.0001 0.0068 + -0.0035 + ( 49.86%) -0.7061* C 17 s( 35.73%)p 1.79( 64.13%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5976 0.0138 0.0038 0.0001 + -0.7669 -0.0139 0.0023 0.2273 0.0288 + 0.0016 -0.0221 0.0038 0.0012 -0.0005 + -0.0087 0.0053 -0.0014 0.0006 -0.0011 + 0.0281 0.0049 -0.0190 -0.0011 -0.0000 + 0.0068 -0.0025 -0.0005 -0.0006 -0.0031 + 0.0065 + 668. (0.16538) BD*( 2) C 16 - C 17 + ( 50.77%) 0.7125* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0007 -0.0002 0.0009 -0.0000 + -0.0788 0.0015 -0.0012 -0.2024 0.0034 + -0.0036 0.9755 -0.0180 0.0175 -0.0010 + -0.0010 0.0063 0.0082 -0.0079 -0.0073 + -0.0020 -0.0021 -0.0021 -0.0015 -0.0144 + 0.0036 0.0072 0.0030 -0.0001 -0.0000 + -0.0008 + ( 49.23%) -0.7016* C 17 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 0.0079 -0.0003 0.0010 -0.0001 + -0.0842 0.0027 -0.0015 -0.2101 0.0041 + -0.0035 0.9734 -0.0157 0.0181 0.0019 + 0.0024 -0.0063 -0.0118 -0.0069 0.0005 + -0.0036 0.0023 -0.0041 -0.0017 -0.0148 + 0.0019 0.0084 -0.0011 -0.0039 -0.0008 + 0.0011 + 669. (0.00656) BD*( 1) C 16 - H 30 + ( 39.55%) 0.6289* C 16 s( 28.51%)p 2.50( 71.39%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5339 0.0108 0.0034 -0.0002 + 0.2220 -0.0052 -0.0024 -0.8014 0.0187 + 0.0066 -0.1480 0.0033 0.0016 0.0115 + 0.0045 0.0045 0.0005 -0.0036 -0.0026 + 0.0236 0.0061 -0.0014 0.0051 0.0052 + -0.0035 0.0103 0.0042 0.0001 -0.0016 + 0.0010 + ( 60.45%) -0.7775* H 30 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0006 -0.0010 -0.0061 0.0222 + 0.0041 + 670. (0.00657) BD*( 1) C 17 - H 31 + ( 39.46%) 0.6282* C 17 s( 28.52%)p 2.50( 71.40%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0004 -0.5340 0.0086 0.0005 -0.0006 + -0.5843 0.0119 0.0020 -0.5853 0.0109 + 0.0027 -0.1725 0.0029 -0.0004 -0.0197 + -0.0105 -0.0048 -0.0025 -0.0007 -0.0033 + -0.0054 0.0022 0.0000 0.0043 0.0065 + 0.0074 0.0071 0.0017 -0.0047 0.0020 + -0.0014 + ( 60.54%) -0.7781* H 31 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0014 -0.0006 0.0173 0.0156 + 0.0050 + 671. (0.00673) BD*( 1) C 18 - C 19 + ( 50.17%) 0.7083* C 18 s( 35.78%)p 1.79( 64.10%)d 0.00( 0.11%) + f 0.00( 0.01%) + -0.0000 0.5980 0.0126 0.0034 0.0001 + 0.7653 0.0154 -0.0033 -0.2315 -0.0242 + -0.0011 0.0228 0.0169 0.0015 -0.0042 + -0.0072 -0.0088 0.0040 -0.0032 0.0023 + 0.0259 0.0054 -0.0157 -0.0039 -0.0013 + -0.0052 0.0021 0.0010 -0.0022 0.0036 + -0.0065 + ( 49.83%) -0.7059* C 19 s( 35.20%)p 1.84( 64.65%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 0.5932 0.0116 0.0013 0.0000 + -0.7808 -0.0273 0.0087 0.1879 -0.0122 + -0.0030 -0.0187 0.0171 0.0007 -0.0223 + -0.0015 0.0097 -0.0014 -0.0049 0.0030 + 0.0192 0.0078 -0.0168 -0.0037 -0.0007 + 0.0063 -0.0013 0.0012 0.0008 -0.0071 + 0.0039 + 672. (0.00662) BD*( 1) C 18 - H 32 + ( 39.50%) 0.6285* C 18 s( 28.59%)p 2.49( 71.33%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0003 0.5347 -0.0078 -0.0005 0.0004 + -0.5572 0.0121 0.0024 -0.4149 0.0077 + 0.0024 0.4800 -0.0087 -0.0018 0.0164 + 0.0067 -0.0143 -0.0069 -0.0000 -0.0055 + 0.0028 0.0006 0.0028 0.0005 -0.0081 + 0.0005 -0.0063 -0.0007 0.0082 -0.0031 + -0.0015 + ( 60.50%) -0.7778* H 32 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0012 0.0007 0.0166 0.0106 + -0.0131 + 673. (0.00653) BD*( 1) C 19 - H 33 + ( 39.02%) 0.6247* C 19 s( 28.89%)p 2.46( 71.03%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0004 0.5374 -0.0081 -0.0028 0.0005 + 0.2439 -0.0046 -0.0035 -0.6306 0.0126 + 0.0057 0.5028 -0.0107 -0.0036 -0.0082 + -0.0036 0.0113 0.0030 -0.0071 -0.0082 + -0.0143 -0.0055 0.0053 0.0009 -0.0079 + -0.0028 -0.0055 -0.0068 -0.0031 -0.0011 + -0.0023 + ( 60.98%) -0.7809* H 33 s( 99.95%)p 0.00( 0.05%) + 0.9997 0.0017 0.0009 -0.0069 0.0176 + -0.0138 + + + 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) C 1 - C 2 92.1 41.4 92.8 44.6 3.3 88.8 219.2 2.4 + 2. BD ( 1) C 1 - C 8 91.3 164.6 90.9 161.4 3.2 87.9 346.9 2.4 + 3. BD ( 1) C 2 - C 3 60.5 94.8 61.5 95.1 1.1 119.1 271.8 2.6 + 4. BD ( 2) C 2 - C 3 60.5 94.8 35.2 313.1 89.5 36.9 313.2 89.1 + 5. BD ( 1) C 2 - C 7 121.1 345.6 -- -- -- 58.9 169.3 3.1 + 6. BD ( 1) C 3 - C 4 91.9 41.1 89.9 44.1 3.6 86.0 218.0 3.7 + 8. BD ( 1) C 4 - C 5 121.4 345.7 120.6 349.8 3.6 57.7 161.4 3.7 + 9. BD ( 2) C 4 - C 5 121.4 345.7 36.1 313.6 89.7 35.6 313.6 89.8 + 11. BD ( 1) C 5 - C 6 119.2 275.0 120.6 278.9 3.7 62.2 91.3 3.6 + 13. BD ( 1) C 6 - C 7 88.2 221.3 89.4 224.9 3.7 92.7 37.7 3.7 + 14. BD ( 2) C 6 - C 7 88.2 221.3 144.2 135.1 89.2 144.0 132.2 89.1 + 17. BD ( 1) C 8 - C 9 126.1 111.8 -- -- -- 54.2 295.0 2.6 + 18. BD ( 1) C 8 - C 19 56.4 216.4 -- -- -- 122.8 32.9 3.0 + 19. BD ( 2) C 8 - C 19 56.4 216.4 139.2 257.8 90.7 41.8 77.8 89.8 + 20. BD ( 1) C 9 - C 10 91.5 164.9 93.6 162.0 3.6 90.6 347.4 3.2 + 21. BD ( 2) C 9 - C 10 91.5 164.9 137.2 256.5 90.0 137.3 256.3 90.1 + 23. BD ( 1) C 10 - C 11 56.4 215.3 56.4 211.9 2.8 122.5 36.2 1.4 + 26. BD ( 1) C 11 - C 18 54.6 292.6 56.6 291.3 2.3 126.0 116.4 3.1 + 27. BD ( 2) C 11 - C 18 54.6 292.6 40.0 76.4 88.8 42.5 76.2 89.1 + 28. BD ( 1) C 12 - C 13 101.3 223.5 99.4 223.9 1.9 77.6 40.7 2.9 + 29. BD ( 2) C 12 - C 13 101.3 223.5 168.5 67.3 89.2 166.6 67.4 89.0 + 30. BD ( 1) C 12 - C 17 80.4 106.7 -- -- -- 100.2 289.4 2.7 + 31. BD ( 1) C 13 - C 14 91.6 164.9 92.0 168.0 3.1 89.0 341.3 3.6 + 33. BD ( 1) C 14 - C 15 80.2 105.7 80.6 109.5 3.8 100.2 281.9 3.8 + 34. BD ( 2) C 14 - C 15 80.2 105.7 167.5 67.2 89.9 167.7 67.4 89.9 + 36. BD ( 1) C 15 - C 16 78.6 44.4 78.4 48.3 3.8 101.2 220.6 3.8 + 38. BD ( 1) C 16 - C 17 88.4 344.8 87.9 348.4 3.6 91.2 161.7 3.1 + 39. BD ( 2) C 16 - C 17 88.4 344.8 12.6 248.8 89.8 13.0 248.4 90.1 + 42. BD ( 1) C 18 - C 19 88.3 344.7 87.1 341.7 3.2 90.1 167.8 3.5 + 64. LP ( 1) C 1 -- -- 86.2 283.0 -- -- -- -- + 65. LP ( 2) C 1 -- -- 176.1 267.3 -- -- -- -- + 633. BD*( 2) C 2 - C 3 60.5 94.8 35.2 313.1 89.5 36.9 313.2 89.1 + 638. BD*( 2) C 4 - C 5 121.4 345.7 36.1 313.6 89.7 35.6 313.6 89.8 + 643. BD*( 2) C 6 - C 7 88.2 221.3 144.2 135.1 89.2 144.0 132.2 89.1 + 648. BD*( 2) C 8 - C 19 56.4 216.4 139.2 257.8 90.7 41.8 77.8 89.8 + 650. BD*( 2) C 9 - C 10 91.5 164.9 137.2 256.5 90.0 137.3 256.3 90.1 + 656. BD*( 2) C 11 - C 18 54.6 292.6 40.0 76.4 88.8 42.5 76.2 89.1 + 658. BD*( 2) C 12 - C 13 101.3 223.5 168.5 67.3 89.2 166.6 67.4 89.0 + 663. BD*( 2) C 14 - C 15 80.2 105.7 167.5 67.2 89.9 167.7 67.4 89.9 + 668. BD*( 2) C 16 - C 17 88.4 344.8 12.6 248.8 89.8 13.0 248.4 90.1 + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.25 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) C 1 - C 2 /118. RY*( 1) C 3 0.45 2.28 0.041 + 1. BD ( 1) C 1 - C 2 /222. RY*( 1) C 7 0.58 2.18 0.045 + 1. BD ( 1) C 1 - C 2 /249. RY*( 2) C 8 0.60 1.88 0.042 + 1. BD ( 1) C 1 - C 2 /632. BD*( 1) C 2 - C 3 0.61 1.17 0.034 + 1. BD ( 1) C 1 - C 2 /634. BD*( 1) C 2 - C 7 0.58 1.17 0.033 + 1. BD ( 1) C 1 - C 2 /635. BD*( 1) C 3 - C 4 1.48 1.18 0.053 + 1. BD ( 1) C 1 - C 2 /642. BD*( 1) C 6 - C 7 1.35 1.18 0.051 + 1. BD ( 1) C 1 - C 2 /647. BD*( 1) C 8 - C 19 1.50 1.18 0.053 + 1. BD ( 1) C 1 - C 2 /648. BD*( 2) C 8 - C 19 0.31 0.67 0.021 + 2. BD ( 1) C 1 - C 8 / 93. RY*( 2) C 2 0.58 1.90 0.042 + 2. BD ( 1) C 1 - C 8 /274. RY*( 1) C 9 0.51 2.26 0.043 + 2. BD ( 1) C 1 - C 8 /534. RY*( 1) C 19 0.57 2.19 0.045 + 2. BD ( 1) C 1 - C 8 /633. BD*( 2) C 2 - C 3 0.33 0.67 0.021 + 2. BD ( 1) C 1 - C 8 /634. BD*( 1) C 2 - C 7 1.48 1.17 0.053 + 2. BD ( 1) C 1 - C 8 /646. BD*( 1) C 8 - C 9 0.62 1.17 0.034 + 2. BD ( 1) C 1 - C 8 /647. BD*( 1) C 8 - C 19 0.60 1.18 0.033 + 2. BD ( 1) C 1 - C 8 /649. BD*( 1) C 9 - C 10 1.49 1.18 0.053 + 2. BD ( 1) C 1 - C 8 /671. BD*( 1) C 18 - C 19 1.36 1.18 0.051 + 3. BD ( 1) C 2 - C 3 /144. RY*( 1) C 4 0.53 2.23 0.043 + 3. BD ( 1) C 2 - C 3 /145. RY*( 2) C 4 0.37 2.09 0.035 + 3. BD ( 1) C 2 - C 3 /222. RY*( 1) C 7 0.61 2.23 0.047 + 3. BD ( 1) C 2 - C 3 /630. BD*( 1) C 1 - C 2 0.48 1.13 0.030 + 3. BD ( 1) C 2 - C 3 /634. BD*( 1) C 2 - C 7 1.05 1.23 0.046 + 3. BD ( 1) C 2 - C 3 /635. BD*( 1) C 3 - C 4 0.74 1.24 0.038 + 3. BD ( 1) C 2 - C 3 /639. BD*( 1) C 4 - H 21 1.34 1.11 0.049 + 3. BD ( 1) C 2 - C 3 /645. BD*( 1) C 7 - H 24 1.35 1.11 0.049 + 4. BD ( 2) C 2 - C 3 /224. RY*( 3) C 7 0.41 0.94 0.028 + 4. BD ( 2) C 2 - C 3 /631. BD*( 1) C 1 - C 8 0.35 0.68 0.021 + 4. BD ( 2) C 2 - C 3 /638. BD*( 2) C 4 - C 5 14.04 0.27 0.078 + 4. BD ( 2) C 2 - C 3 /643. BD*( 2) C 6 - C 7 6.76 0.27 0.055 + 5. BD ( 1) C 2 - C 7 /118. RY*( 1) C 3 0.44 2.34 0.041 + 5. BD ( 1) C 2 - C 7 /196. RY*( 1) C 6 0.39 2.28 0.038 + 5. BD ( 1) C 2 - C 7 /197. RY*( 2) C 6 0.36 2.28 0.036 + 5. BD ( 1) C 2 - C 7 /630. BD*( 1) C 1 - C 2 0.58 1.13 0.032 + 5. BD ( 1) C 2 - C 7 /631. BD*( 1) C 1 - C 8 0.72 1.13 0.036 + 5. BD ( 1) C 2 - C 7 /632. BD*( 1) C 2 - C 3 1.06 1.23 0.046 + 5. BD ( 1) C 2 - C 7 /636. BD*( 1) C 3 - H 20 1.37 1.11 0.049 + 5. BD ( 1) C 2 - C 7 /642. BD*( 1) C 6 - C 7 0.69 1.24 0.037 + 5. BD ( 1) C 2 - C 7 /644. BD*( 1) C 6 - H 23 1.29 1.11 0.048 + 6. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 2 0.66 2.06 0.047 + 6. BD ( 1) C 3 - C 4 /170. RY*( 1) C 5 0.42 2.25 0.039 + 6. BD ( 1) C 3 - C 4 /171. RY*( 2) C 5 0.30 2.10 0.032 + 6. BD ( 1) C 3 - C 4 /630. BD*( 1) C 1 - C 2 1.89 1.13 0.058 + 6. BD ( 1) C 3 - C 4 /632. BD*( 1) C 2 - C 3 0.82 1.22 0.040 + 6. BD ( 1) C 3 - C 4 /637. BD*( 1) C 4 - C 5 0.74 1.24 0.038 + 6. BD ( 1) C 3 - C 4 /641. BD*( 1) C 5 - H 22 1.31 1.10 0.048 + 7. BD ( 1) C 3 - H 20 / 92. RY*( 1) C 2 0.79 1.87 0.049 + 7. BD ( 1) C 3 - H 20 /144. RY*( 1) C 4 0.53 2.04 0.042 + 7. BD ( 1) C 3 - H 20 /634. BD*( 1) C 2 - C 7 2.54 1.04 0.065 + 7. BD ( 1) C 3 - H 20 /637. BD*( 1) C 4 - C 5 2.04 1.05 0.059 + 8. BD ( 1) C 4 - C 5 /118. RY*( 1) C 3 0.35 2.33 0.036 + 8. BD ( 1) C 4 - C 5 /119. RY*( 2) C 3 0.50 2.03 0.040 + 8. BD ( 1) C 4 - C 5 /121. RY*( 4) C 3 0.26 2.18 0.030 + 8. BD ( 1) C 4 - C 5 /196. RY*( 1) C 6 0.47 2.28 0.042 + 8. BD ( 1) C 4 - C 5 /197. RY*( 2) C 6 0.38 2.28 0.037 + 8. BD ( 1) C 4 - C 5 /635. BD*( 1) C 3 - C 4 0.76 1.24 0.039 + 8. BD ( 1) C 4 - C 5 /636. BD*( 1) C 3 - H 20 1.29 1.11 0.048 + 8. BD ( 1) C 4 - C 5 /640. BD*( 1) C 5 - C 6 0.70 1.24 0.037 + 8. BD ( 1) C 4 - C 5 /644. BD*( 1) C 6 - H 23 1.32 1.11 0.048 + 9. BD ( 2) C 4 - C 5 /198. RY*( 3) C 6 0.62 0.81 0.031 + 9. BD ( 2) C 4 - C 5 /633. BD*( 2) C 2 - C 3 6.31 0.28 0.054 + 9. BD ( 2) C 4 - C 5 /643. BD*( 2) C 6 - C 7 13.13 0.27 0.076 + 10. BD ( 1) C 4 - H 21 /118. RY*( 1) C 3 1.07 2.15 0.061 + 10. BD ( 1) C 4 - H 21 /170. RY*( 1) C 5 0.81 2.06 0.052 + 10. BD ( 1) C 4 - H 21 /560. RY*( 1) H 20 0.27 1.16 0.023 + 10. BD ( 1) C 4 - H 21 /565. RY*( 1) H 21 0.30 1.56 0.027 + 10. BD ( 1) C 4 - H 21 /570. RY*( 1) H 22 0.27 1.45 0.025 + 10. BD ( 1) C 4 - H 21 /632. BD*( 1) C 2 - C 3 2.17 1.04 0.060 + 10. BD ( 1) C 4 - H 21 /640. BD*( 1) C 5 - C 6 2.07 1.05 0.059 + 11. BD ( 1) C 5 - C 6 /144. RY*( 1) C 4 0.38 2.23 0.037 + 11. BD ( 1) C 5 - C 6 /145. RY*( 2) C 4 0.54 2.09 0.043 + 11. BD ( 1) C 5 - C 6 /222. RY*( 1) C 7 0.30 2.23 0.033 + 11. BD ( 1) C 5 - C 6 /223. RY*( 2) C 7 0.63 1.89 0.044 + 11. BD ( 1) C 5 - C 6 /637. BD*( 1) C 4 - C 5 0.71 1.24 0.037 + 11. BD ( 1) C 5 - C 6 /639. BD*( 1) C 4 - H 21 1.32 1.11 0.048 + 11. BD ( 1) C 5 - C 6 /642. BD*( 1) C 6 - C 7 0.72 1.24 0.038 + 11. BD ( 1) C 5 - C 6 /645. BD*( 1) C 7 - H 24 1.23 1.11 0.047 + 12. BD ( 1) C 5 - H 22 /144. RY*( 1) C 4 0.99 2.04 0.057 + 12. BD ( 1) C 5 - H 22 /196. RY*( 1) C 6 0.88 2.10 0.054 + 12. BD ( 1) C 5 - H 22 /570. RY*( 1) H 22 0.27 1.45 0.025 + 12. BD ( 1) C 5 - H 22 /635. BD*( 1) C 3 - C 4 2.13 1.05 0.060 + 12. BD ( 1) C 5 - H 22 /642. BD*( 1) C 6 - C 7 2.11 1.05 0.060 + 13. BD ( 1) C 6 - C 7 / 92. RY*( 1) C 2 0.62 2.06 0.045 + 13. BD ( 1) C 6 - C 7 / 93. RY*( 2) C 2 0.27 1.95 0.029 + 13. BD ( 1) C 6 - C 7 /170. RY*( 1) C 5 0.39 2.24 0.037 + 13. BD ( 1) C 6 - C 7 /171. RY*( 2) C 5 0.37 2.10 0.035 + 13. BD ( 1) C 6 - C 7 /630. BD*( 1) C 1 - C 2 2.00 1.12 0.060 + 13. BD ( 1) C 6 - C 7 /634. BD*( 1) C 2 - C 7 0.80 1.22 0.040 + 13. BD ( 1) C 6 - C 7 /640. BD*( 1) C 5 - C 6 0.71 1.23 0.037 + 13. BD ( 1) C 6 - C 7 /641. BD*( 1) C 5 - H 22 1.31 1.10 0.048 + 14. BD ( 2) C 6 - C 7 / 99. RY*( 8) C 2 0.26 3.49 0.041 + 14. BD ( 2) C 6 - C 7 /172. RY*( 3) C 5 0.34 0.94 0.025 + 14. BD ( 2) C 6 - C 7 /633. BD*( 2) C 2 - C 3 12.45 0.27 0.077 + 14. BD ( 2) C 6 - C 7 /638. BD*( 2) C 4 - C 5 6.80 0.27 0.056 + 15. BD ( 1) C 6 - H 23 /170. RY*( 1) C 5 0.87 2.06 0.054 + 15. BD ( 1) C 6 - H 23 /222. RY*( 1) C 7 0.90 2.04 0.054 + 15. BD ( 1) C 6 - H 23 /575. RY*( 1) H 23 0.26 1.48 0.025 + 15. BD ( 1) C 6 - H 23 /580. RY*( 1) H 24 0.25 1.68 0.026 + 15. BD ( 1) C 6 - H 23 /634. BD*( 1) C 2 - C 7 2.12 1.04 0.059 + 15. BD ( 1) C 6 - H 23 /637. BD*( 1) C 4 - C 5 2.08 1.05 0.059 + 16. BD ( 1) C 7 - H 24 / 92. RY*( 1) C 2 1.05 1.87 0.056 + 16. BD ( 1) C 7 - H 24 / 94. RY*( 3) C 2 0.28 2.07 0.030 + 16. BD ( 1) C 7 - H 24 /196. RY*( 1) C 6 0.87 2.09 0.054 + 16. BD ( 1) C 7 - H 24 /575. RY*( 1) H 23 0.32 1.48 0.028 + 16. BD ( 1) C 7 - H 24 /580. RY*( 1) H 24 0.29 1.68 0.028 + 16. BD ( 1) C 7 - H 24 /632. BD*( 1) C 2 - C 3 2.66 1.04 0.067 + 16. BD ( 1) C 7 - H 24 /640. BD*( 1) C 5 - C 6 2.10 1.05 0.059 + 17. BD ( 1) C 8 - C 9 /300. RY*( 1) C 10 0.58 2.30 0.046 + 17. BD ( 1) C 8 - C 9 /301. RY*( 2) C 10 0.52 2.01 0.041 + 17. BD ( 1) C 8 - C 9 /534. RY*( 1) C 19 0.62 2.25 0.047 + 17. BD ( 1) C 8 - C 9 /631. BD*( 1) C 1 - C 8 0.51 1.13 0.030 + 17. BD ( 1) C 8 - C 9 /647. BD*( 1) C 8 - C 19 1.07 1.24 0.046 + 17. BD ( 1) C 8 - C 9 /649. BD*( 1) C 9 - C 10 0.75 1.24 0.039 + 17. BD ( 1) C 8 - C 9 /653. BD*( 1) C 10 - H 26 1.30 1.11 0.048 + 17. BD ( 1) C 8 - C 9 /673. BD*( 1) C 19 - H 33 1.37 1.11 0.049 + 18. BD ( 1) C 8 - C 19 /274. RY*( 1) C 9 0.45 2.32 0.041 + 18. BD ( 1) C 8 - C 19 /508. RY*( 1) C 18 0.38 2.27 0.037 + 18. BD ( 1) C 8 - C 19 /509. RY*( 2) C 18 0.59 2.06 0.044 + 18. BD ( 1) C 8 - C 19 /630. BD*( 1) C 1 - C 2 0.73 1.13 0.036 + 18. BD ( 1) C 8 - C 19 /631. BD*( 1) C 1 - C 8 0.62 1.13 0.033 + 18. BD ( 1) C 8 - C 19 /646. BD*( 1) C 8 - C 9 1.10 1.23 0.047 + 18. BD ( 1) C 8 - C 19 /651. BD*( 1) C 9 - H 25 1.39 1.11 0.050 + 18. BD ( 1) C 8 - C 19 /671. BD*( 1) C 18 - C 19 0.69 1.24 0.037 + 18. BD ( 1) C 8 - C 19 /672. BD*( 1) C 18 - H 32 1.24 1.11 0.047 + 19. BD ( 2) C 8 - C 19 /276. RY*( 3) C 9 0.49 0.98 0.031 + 19. BD ( 2) C 8 - C 19 /513. RY*( 6) C 18 0.34 2.59 0.042 + 19. BD ( 2) C 8 - C 19 /630. BD*( 1) C 1 - C 2 0.49 0.68 0.025 + 19. BD ( 2) C 8 - C 19 /650. BD*( 2) C 9 - C 10 6.99 0.27 0.056 + 19. BD ( 2) C 8 - C 19 /656. BD*( 2) C 11 - C 18 13.46 0.28 0.077 + 20. BD ( 1) C 9 - C 10 /248. RY*( 1) C 8 0.56 2.07 0.043 + 20. BD ( 1) C 9 - C 10 /250. RY*( 3) C 8 0.25 2.24 0.030 + 20. BD ( 1) C 9 - C 10 /326. RY*( 1) C 11 0.65 2.19 0.048 + 20. BD ( 1) C 9 - C 10 /328. RY*( 3) C 11 0.29 1.95 0.030 + 20. BD ( 1) C 9 - C 10 /631. BD*( 1) C 1 - C 8 1.92 1.12 0.059 + 20. BD ( 1) C 9 - C 10 /646. BD*( 1) C 8 - C 9 0.82 1.23 0.040 + 20. BD ( 1) C 9 - C 10 /652. BD*( 1) C 10 - C 11 0.87 1.22 0.041 + 20. BD ( 1) C 9 - C 10 /654. BD*( 1) C 11 - C 12 1.93 1.15 0.060 + 21. BD ( 2) C 9 - C 10 /648. BD*( 2) C 8 - C 19 12.29 0.28 0.077 + 21. BD ( 2) C 9 - C 10 /656. BD*( 2) C 11 - C 18 6.82 0.28 0.057 + 22. BD ( 1) C 9 - H 25 /248. RY*( 1) C 8 0.76 1.89 0.048 + 22. BD ( 1) C 9 - H 25 /300. RY*( 1) C 10 0.63 2.12 0.046 + 22. BD ( 1) C 9 - H 25 /647. BD*( 1) C 8 - C 19 2.54 1.05 0.065 + 22. BD ( 1) C 9 - H 25 /652. BD*( 1) C 10 - C 11 2.20 1.04 0.060 + 23. BD ( 1) C 10 - C 11 /274. RY*( 1) C 9 0.33 2.31 0.035 + 23. BD ( 1) C 10 - C 11 /275. RY*( 2) C 9 0.41 1.98 0.036 + 23. BD ( 1) C 10 - C 11 /353. RY*( 2) C 12 0.64 1.74 0.042 + 23. BD ( 1) C 10 - C 11 /508. RY*( 1) C 18 0.38 2.26 0.037 + 23. BD ( 1) C 10 - C 11 /649. BD*( 1) C 9 - C 10 0.73 1.23 0.038 + 23. BD ( 1) C 10 - C 11 /651. BD*( 1) C 9 - H 25 1.21 1.10 0.046 + 23. BD ( 1) C 10 - C 11 /654. BD*( 1) C 11 - C 12 0.64 1.14 0.034 + 23. BD ( 1) C 10 - C 11 /655. BD*( 1) C 11 - C 18 0.86 1.21 0.041 + 23. BD ( 1) C 10 - C 11 /657. BD*( 1) C 12 - C 13 1.05 1.21 0.045 + 23. BD ( 1) C 10 - C 11 /658. BD*( 2) C 12 - C 13 0.42 0.72 0.024 + 23. BD ( 1) C 10 - C 11 /672. BD*( 1) C 18 - H 32 1.42 1.10 0.050 + 24. BD ( 1) C 10 - H 26 /274. RY*( 1) C 9 0.62 2.13 0.046 + 24. BD ( 1) C 10 - H 26 /326. RY*( 1) C 11 0.86 2.00 0.053 + 24. BD ( 1) C 10 - H 26 /646. BD*( 1) C 8 - C 9 2.13 1.04 0.060 + 24. BD ( 1) C 10 - H 26 /655. BD*( 1) C 11 - C 18 2.50 1.03 0.064 + 25. BD ( 1) C 11 - C 12 /300. RY*( 1) C 10 0.61 2.25 0.047 + 25. BD ( 1) C 11 - C 12 /378. RY*( 1) C 13 0.46 2.15 0.040 + 25. BD ( 1) C 11 - C 12 /482. RY*( 1) C 17 0.47 2.16 0.040 + 25. BD ( 1) C 11 - C 12 /508. RY*( 1) C 18 0.48 2.22 0.041 + 25. BD ( 1) C 11 - C 12 /649. BD*( 1) C 9 - C 10 1.25 1.19 0.049 + 25. BD ( 1) C 11 - C 12 /652. BD*( 1) C 10 - C 11 0.56 1.17 0.032 + 25. BD ( 1) C 11 - C 12 /655. BD*( 1) C 11 - C 18 0.57 1.17 0.033 + 25. BD ( 1) C 11 - C 12 /657. BD*( 1) C 12 - C 13 0.59 1.17 0.033 + 25. BD ( 1) C 11 - C 12 /659. BD*( 1) C 12 - C 17 0.59 1.17 0.033 + 25. BD ( 1) C 11 - C 12 /660. BD*( 1) C 13 - C 14 1.21 1.19 0.048 + 25. BD ( 1) C 11 - C 12 /667. BD*( 1) C 16 - C 17 1.21 1.19 0.048 + 25. BD ( 1) C 11 - C 12 /671. BD*( 1) C 18 - C 19 1.23 1.19 0.048 + 26. BD ( 1) C 11 - C 18 /300. RY*( 1) C 10 0.27 2.29 0.032 + 26. BD ( 1) C 11 - C 18 /353. RY*( 2) C 12 0.63 1.74 0.042 + 26. BD ( 1) C 11 - C 18 /535. RY*( 2) C 19 0.63 1.84 0.043 + 26. BD ( 1) C 11 - C 18 /652. BD*( 1) C 10 - C 11 0.89 1.21 0.042 + 26. BD ( 1) C 11 - C 18 /653. BD*( 1) C 10 - H 26 1.45 1.09 0.050 + 26. BD ( 1) C 11 - C 18 /654. BD*( 1) C 11 - C 12 0.65 1.14 0.034 + 26. BD ( 1) C 11 - C 18 /658. BD*( 2) C 12 - C 13 0.42 0.72 0.024 + 26. BD ( 1) C 11 - C 18 /659. BD*( 1) C 12 - C 17 1.07 1.21 0.045 + 26. BD ( 1) C 11 - C 18 /671. BD*( 1) C 18 - C 19 0.68 1.23 0.037 + 26. BD ( 1) C 11 - C 18 /673. BD*( 1) C 19 - H 33 1.16 1.10 0.045 + 27. BD ( 2) C 11 - C 18 /302. RY*( 3) C 10 0.82 1.07 0.041 + 27. BD ( 2) C 11 - C 18 /355. RY*( 4) C 12 0.27 1.60 0.029 + 27. BD ( 2) C 11 - C 18 /536. RY*( 3) C 19 0.39 0.91 0.026 + 27. BD ( 2) C 11 - C 18 /648. BD*( 2) C 8 - C 19 6.57 0.27 0.055 + 27. BD ( 2) C 11 - C 18 /650. BD*( 2) C 9 - C 10 13.16 0.27 0.075 + 27. BD ( 2) C 11 - C 18 /656. BD*( 2) C 11 - C 18 0.41 0.27 0.014 + 27. BD ( 2) C 11 - C 18 /657. BD*( 1) C 12 - C 13 1.08 0.77 0.040 + 27. BD ( 2) C 11 - C 18 /658. BD*( 2) C 12 - C 13 3.87 0.28 0.042 + 27. BD ( 2) C 11 - C 18 /659. BD*( 1) C 12 - C 17 1.26 0.77 0.043 + 28. BD ( 1) C 12 - C 13 /327. RY*( 2) C 11 0.63 1.70 0.042 + 28. BD ( 1) C 12 - C 13 /404. RY*( 1) C 14 0.39 2.23 0.037 + 28. BD ( 1) C 12 - C 13 /405. RY*( 2) C 14 0.28 2.20 0.031 + 28. BD ( 1) C 12 - C 13 /482. RY*( 1) C 17 0.36 2.20 0.036 + 28. BD ( 1) C 12 - C 13 /652. BD*( 1) C 10 - C 11 1.05 1.21 0.045 + 28. BD ( 1) C 12 - C 13 /654. BD*( 1) C 11 - C 12 0.66 1.14 0.035 + 28. BD ( 1) C 12 - C 13 /656. BD*( 2) C 11 - C 18 0.35 0.72 0.022 + 28. BD ( 1) C 12 - C 13 /659. BD*( 1) C 12 - C 17 0.91 1.21 0.042 + 28. BD ( 1) C 12 - C 13 /660. BD*( 1) C 13 - C 14 0.72 1.23 0.038 + 28. BD ( 1) C 12 - C 13 /664. BD*( 1) C 14 - H 28 1.24 1.10 0.047 + 28. BD ( 1) C 12 - C 13 /670. BD*( 1) C 17 - H 31 1.41 1.10 0.050 + 29. BD ( 2) C 12 - C 13 /406. RY*( 3) C 14 0.55 0.75 0.028 + 29. BD ( 2) C 12 - C 13 /484. RY*( 3) C 17 0.66 0.88 0.033 + 29. BD ( 2) C 12 - C 13 /652. BD*( 1) C 10 - C 11 1.07 0.77 0.040 + 29. BD ( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.87 0.77 0.036 + 29. BD ( 2) C 12 - C 13 /656. BD*( 2) C 11 - C 18 2.91 0.27 0.036 + 29. BD ( 2) C 12 - C 13 /663. BD*( 2) C 14 - C 15 10.58 0.27 0.068 + 29. BD ( 2) C 12 - C 13 /668. BD*( 2) C 16 - C 17 9.49 0.27 0.064 + 30. BD ( 1) C 12 - C 17 /327. RY*( 2) C 11 0.63 1.70 0.042 + 30. BD ( 1) C 12 - C 17 /378. RY*( 1) C 13 0.36 2.19 0.036 + 30. BD ( 1) C 12 - C 17 /456. RY*( 1) C 16 0.39 2.23 0.037 + 30. BD ( 1) C 12 - C 17 /457. RY*( 2) C 16 0.27 2.19 0.031 + 30. BD ( 1) C 12 - C 17 /654. BD*( 1) C 11 - C 12 0.66 1.14 0.035 + 30. BD ( 1) C 12 - C 17 /655. BD*( 1) C 11 - C 18 1.04 1.21 0.045 + 30. BD ( 1) C 12 - C 17 /656. BD*( 2) C 11 - C 18 0.34 0.72 0.022 + 30. BD ( 1) C 12 - C 17 /657. BD*( 1) C 12 - C 13 0.90 1.21 0.042 + 30. BD ( 1) C 12 - C 17 /661. BD*( 1) C 13 - H 27 1.41 1.10 0.050 + 30. BD ( 1) C 12 - C 17 /667. BD*( 1) C 16 - C 17 0.72 1.23 0.038 + 30. BD ( 1) C 12 - C 17 /669. BD*( 1) C 16 - H 30 1.24 1.10 0.047 + 31. BD ( 1) C 13 - C 14 /352. RY*( 1) C 12 0.72 2.12 0.049 + 31. BD ( 1) C 13 - C 14 /430. RY*( 1) C 15 0.41 2.22 0.038 + 31. BD ( 1) C 13 - C 14 /431. RY*( 2) C 15 0.36 2.31 0.036 + 31. BD ( 1) C 13 - C 14 /654. BD*( 1) C 11 - C 12 1.99 1.15 0.060 + 31. BD ( 1) C 13 - C 14 /657. BD*( 1) C 12 - C 13 0.86 1.22 0.041 + 31. BD ( 1) C 13 - C 14 /662. BD*( 1) C 14 - C 15 0.75 1.24 0.038 + 31. BD ( 1) C 13 - C 14 /666. BD*( 1) C 15 - H 29 1.35 1.10 0.049 + 32. BD ( 1) C 13 - H 27 /352. RY*( 1) C 12 1.20 1.94 0.061 + 32. BD ( 1) C 13 - H 27 /354. RY*( 3) C 12 0.44 2.82 0.044 + 32. BD ( 1) C 13 - H 27 /404. RY*( 1) C 14 0.85 2.05 0.053 + 32. BD ( 1) C 13 - H 27 /595. RY*( 1) H 27 0.28 1.85 0.029 + 32. BD ( 1) C 13 - H 27 /600. RY*( 1) H 28 0.34 1.51 0.029 + 32. BD ( 1) C 13 - H 27 /659. BD*( 1) C 12 - C 17 2.56 1.03 0.065 + 32. BD ( 1) C 13 - H 27 /662. BD*( 1) C 14 - C 15 2.10 1.05 0.059 + 33. BD ( 1) C 14 - C 15 /378. RY*( 1) C 13 0.46 2.20 0.040 + 33. BD ( 1) C 14 - C 15 /379. RY*( 2) C 13 0.62 2.05 0.045 + 33. BD ( 1) C 14 - C 15 /456. RY*( 1) C 16 0.47 2.23 0.041 + 33. BD ( 1) C 14 - C 15 /457. RY*( 2) C 16 0.42 2.20 0.038 + 33. BD ( 1) C 14 - C 15 /660. BD*( 1) C 13 - C 14 0.74 1.24 0.038 + 33. BD ( 1) C 14 - C 15 /661. BD*( 1) C 13 - H 27 1.27 1.11 0.047 + 33. BD ( 1) C 14 - C 15 /665. BD*( 1) C 15 - C 16 0.76 1.24 0.039 + 33. BD ( 1) C 14 - C 15 /669. BD*( 1) C 16 - H 30 1.33 1.11 0.049 + 34. BD ( 2) C 14 - C 15 /458. RY*( 3) C 16 0.58 0.75 0.029 + 34. BD ( 2) C 14 - C 15 /658. BD*( 2) C 12 - C 13 9.21 0.28 0.064 + 34. BD ( 2) C 14 - C 15 /668. BD*( 2) C 16 - C 17 10.50 0.27 0.068 + 35. BD ( 1) C 14 - H 28 /378. RY*( 1) C 13 0.94 2.01 0.055 + 35. BD ( 1) C 14 - H 28 /430. RY*( 1) C 15 0.83 2.04 0.052 + 35. BD ( 1) C 14 - H 28 /605. RY*( 1) H 29 0.26 1.46 0.025 + 35. BD ( 1) C 14 - H 28 /657. BD*( 1) C 12 - C 13 2.22 1.04 0.061 + 35. BD ( 1) C 14 - H 28 /665. BD*( 1) C 15 - C 16 2.07 1.06 0.059 + 36. BD ( 1) C 15 - C 16 /404. RY*( 1) C 14 0.47 2.24 0.041 + 36. BD ( 1) C 15 - C 16 /405. RY*( 2) C 14 0.41 2.21 0.038 + 36. BD ( 1) C 15 - C 16 /482. RY*( 1) C 17 0.46 2.20 0.040 + 36. BD ( 1) C 15 - C 16 /483. RY*( 2) C 17 0.62 2.08 0.045 + 36. BD ( 1) C 15 - C 16 /662. BD*( 1) C 14 - C 15 0.76 1.24 0.039 + 36. BD ( 1) C 15 - C 16 /664. BD*( 1) C 14 - H 28 1.33 1.11 0.049 + 36. BD ( 1) C 15 - C 16 /667. BD*( 1) C 16 - C 17 0.74 1.24 0.038 + 36. BD ( 1) C 15 - C 16 /670. BD*( 1) C 17 - H 31 1.28 1.11 0.047 + 37. BD ( 1) C 15 - H 29 /404. RY*( 1) C 14 0.88 2.05 0.054 + 37. BD ( 1) C 15 - H 29 /456. RY*( 1) C 16 0.88 2.05 0.054 + 37. BD ( 1) C 15 - H 29 /605. RY*( 1) H 29 0.27 1.46 0.025 + 37. BD ( 1) C 15 - H 29 /660. BD*( 1) C 13 - C 14 2.10 1.05 0.059 + 37. BD ( 1) C 15 - H 29 /667. BD*( 1) C 16 - C 17 2.10 1.05 0.059 + 38. BD ( 1) C 16 - C 17 /352. RY*( 1) C 12 0.72 2.12 0.050 + 38. BD ( 1) C 16 - C 17 /430. RY*( 1) C 15 0.41 2.22 0.038 + 38. BD ( 1) C 16 - C 17 /431. RY*( 2) C 15 0.36 2.31 0.037 + 38. BD ( 1) C 16 - C 17 /654. BD*( 1) C 11 - C 12 1.98 1.15 0.060 + 38. BD ( 1) C 16 - C 17 /659. BD*( 1) C 12 - C 17 0.86 1.22 0.041 + 38. BD ( 1) C 16 - C 17 /665. BD*( 1) C 15 - C 16 0.75 1.24 0.038 + 38. BD ( 1) C 16 - C 17 /666. BD*( 1) C 15 - H 29 1.35 1.10 0.049 + 39. BD ( 2) C 16 - C 17 /432. RY*( 3) C 15 0.60 0.71 0.028 + 39. BD ( 2) C 16 - C 17 /658. BD*( 2) C 12 - C 13 10.42 0.28 0.069 + 39. BD ( 2) C 16 - C 17 /663. BD*( 2) C 14 - C 15 9.71 0.27 0.065 + 40. BD ( 1) C 16 - H 30 /430. RY*( 1) C 15 0.83 2.04 0.052 + 40. BD ( 1) C 16 - H 30 /482. RY*( 1) C 17 0.95 2.02 0.055 + 40. BD ( 1) C 16 - H 30 /605. RY*( 1) H 29 0.26 1.46 0.025 + 40. BD ( 1) C 16 - H 30 /659. BD*( 1) C 12 - C 17 2.22 1.04 0.061 + 40. BD ( 1) C 16 - H 30 /662. BD*( 1) C 14 - C 15 2.07 1.06 0.059 + 41. BD ( 1) C 17 - H 31 /352. RY*( 1) C 12 1.19 1.94 0.061 + 41. BD ( 1) C 17 - H 31 /354. RY*( 3) C 12 0.43 2.82 0.044 + 41. BD ( 1) C 17 - H 31 /456. RY*( 1) C 16 0.84 2.04 0.053 + 41. BD ( 1) C 17 - H 31 /610. RY*( 1) H 30 0.34 1.51 0.029 + 41. BD ( 1) C 17 - H 31 /615. RY*( 1) H 31 0.27 1.86 0.028 + 41. BD ( 1) C 17 - H 31 /657. BD*( 1) C 12 - C 13 2.56 1.03 0.065 + 41. BD ( 1) C 17 - H 31 /665. BD*( 1) C 15 - C 16 2.09 1.05 0.059 + 42. BD ( 1) C 18 - C 19 /248. RY*( 1) C 8 0.48 2.07 0.040 + 42. BD ( 1) C 18 - C 19 /249. RY*( 2) C 8 0.29 1.93 0.030 + 42. BD ( 1) C 18 - C 19 /326. RY*( 1) C 11 0.54 2.19 0.043 + 42. BD ( 1) C 18 - C 19 /328. RY*( 3) C 11 0.34 1.95 0.033 + 42. BD ( 1) C 18 - C 19 /631. BD*( 1) C 1 - C 8 2.03 1.12 0.060 + 42. BD ( 1) C 18 - C 19 /647. BD*( 1) C 8 - C 19 0.80 1.23 0.040 + 42. BD ( 1) C 18 - C 19 /654. BD*( 1) C 11 - C 12 1.94 1.15 0.060 + 42. BD ( 1) C 18 - C 19 /655. BD*( 1) C 11 - C 18 0.85 1.22 0.041 + 43. BD ( 1) C 18 - H 32 /326. RY*( 1) C 11 1.38 2.00 0.067 + 43. BD ( 1) C 18 - H 32 /329. RY*( 4) C 11 0.48 2.88 0.047 + 43. BD ( 1) C 18 - H 32 /534. RY*( 1) C 19 0.90 2.05 0.055 + 43. BD ( 1) C 18 - H 32 /537. RY*( 4) C 19 0.27 2.20 0.031 + 43. BD ( 1) C 18 - H 32 /620. RY*( 1) H 32 0.27 1.90 0.028 + 43. BD ( 1) C 18 - H 32 /625. RY*( 1) H 33 0.32 1.78 0.030 + 43. BD ( 1) C 18 - H 32 /647. BD*( 1) C 8 - C 19 2.13 1.04 0.060 + 43. BD ( 1) C 18 - H 32 /652. BD*( 1) C 10 - C 11 2.56 1.03 0.065 + 44. BD ( 1) C 19 - H 33 /248. RY*( 1) C 8 1.01 1.89 0.056 + 44. BD ( 1) C 19 - H 33 /250. RY*( 3) C 8 0.30 2.06 0.031 + 44. BD ( 1) C 19 - H 33 /508. RY*( 1) C 18 0.99 2.08 0.058 + 44. BD ( 1) C 19 - H 33 /625. RY*( 1) H 33 0.28 1.78 0.028 + 44. BD ( 1) C 19 - H 33 /646. BD*( 1) C 8 - C 9 2.66 1.04 0.067 + 44. BD ( 1) C 19 - H 33 /655. BD*( 1) C 11 - C 18 2.25 1.03 0.061 + 45. CR ( 1) C 1 / 92. RY*( 1) C 2 0.58 11.45 0.103 + 45. CR ( 1) C 1 /248. RY*( 1) C 8 0.58 11.47 0.103 + 45. CR ( 1) C 1 /632. BD*( 1) C 2 - C 3 0.35 10.62 0.078 + 45. CR ( 1) C 1 /634. BD*( 1) C 2 - C 7 0.30 10.62 0.071 + 45. CR ( 1) C 1 /646. BD*( 1) C 8 - C 9 0.35 10.62 0.078 + 45. CR ( 1) C 1 /647. BD*( 1) C 8 - C 19 0.30 10.63 0.071 + 46. CR ( 1) C 2 /119. RY*( 2) C 3 0.75 11.36 0.117 + 46. CR ( 1) C 2 /223. RY*( 2) C 7 0.74 11.23 0.115 + 46. CR ( 1) C 2 /635. BD*( 1) C 3 - C 4 0.26 10.57 0.067 + 47. CR ( 1) C 3 / 93. RY*( 2) C 2 0.66 11.28 0.109 + 47. CR ( 1) C 3 /145. RY*( 2) C 4 0.76 11.41 0.118 + 47. CR ( 1) C 3 /630. BD*( 1) C 1 - C 2 0.39 10.45 0.081 + 47. CR ( 1) C 3 /634. BD*( 1) C 2 - C 7 0.33 10.55 0.075 + 47. CR ( 1) C 3 /637. BD*( 1) C 4 - C 5 0.27 10.56 0.067 + 48. CR ( 1) C 4 /123. RY*( 6) C 3 0.33 11.38 0.077 + 48. CR ( 1) C 4 /171. RY*( 2) C 5 0.39 11.42 0.084 + 48. CR ( 1) C 4 /173. RY*( 4) C 5 0.34 11.33 0.079 + 48. CR ( 1) C 4 /566. RY*( 2) H 21 0.26 11.76 0.069 + 48. CR ( 1) C 4 /632. BD*( 1) C 2 - C 3 0.27 10.55 0.068 + 48. CR ( 1) C 4 /640. BD*( 1) C 5 - C 6 0.26 10.56 0.067 + 49. CR ( 1) C 5 /145. RY*( 2) C 4 0.49 11.41 0.094 + 49. CR ( 1) C 5 /197. RY*( 2) C 6 0.46 11.60 0.092 + 49. CR ( 1) C 5 /200. RY*( 5) C 6 0.30 11.25 0.073 + 49. CR ( 1) C 5 /571. RY*( 2) H 22 0.27 11.77 0.071 + 49. CR ( 1) C 5 /635. BD*( 1) C 3 - C 4 0.27 10.56 0.068 + 49. CR ( 1) C 5 /642. BD*( 1) C 6 - C 7 0.26 10.56 0.067 + 50. CR ( 1) C 6 /171. RY*( 2) C 5 0.38 11.42 0.083 + 50. CR ( 1) C 6 /174. RY*( 5) C 5 0.30 11.32 0.073 + 50. CR ( 1) C 6 /222. RY*( 1) C 7 0.26 11.55 0.070 + 50. CR ( 1) C 6 /223. RY*( 2) C 7 0.35 11.21 0.079 + 50. CR ( 1) C 6 /634. BD*( 1) C 2 - C 7 0.27 10.55 0.068 + 50. CR ( 1) C 6 /637. BD*( 1) C 4 - C 5 0.26 10.56 0.067 + 51. CR ( 1) C 7 / 92. RY*( 1) C 2 0.25 11.38 0.068 + 51. CR ( 1) C 7 / 94. RY*( 3) C 2 0.50 11.58 0.096 + 51. CR ( 1) C 7 /197. RY*( 2) C 6 0.51 11.60 0.097 + 51. CR ( 1) C 7 /199. RY*( 4) C 6 0.33 11.43 0.078 + 51. CR ( 1) C 7 /630. BD*( 1) C 1 - C 2 0.44 10.45 0.086 + 51. CR ( 1) C 7 /632. BD*( 1) C 2 - C 3 0.33 10.55 0.076 + 51. CR ( 1) C 7 /640. BD*( 1) C 5 - C 6 0.27 10.56 0.067 + 52. CR ( 1) C 8 /275. RY*( 2) C 9 0.70 11.32 0.112 + 52. CR ( 1) C 8 /535. RY*( 2) C 19 0.73 11.18 0.114 + 52. CR ( 1) C 8 /649. BD*( 1) C 9 - C 10 0.27 10.57 0.067 + 52. CR ( 1) C 8 /671. BD*( 1) C 18 - C 19 0.25 10.57 0.066 + 53. CR ( 1) C 9 /249. RY*( 2) C 8 0.67 11.26 0.110 + 53. CR ( 1) C 9 /301. RY*( 2) C 10 0.77 11.33 0.118 + 53. CR ( 1) C 9 /586. RY*( 2) H 25 0.26 12.28 0.072 + 53. CR ( 1) C 9 /631. BD*( 1) C 1 - C 8 0.40 10.45 0.082 + 53. CR ( 1) C 9 /647. BD*( 1) C 8 - C 19 0.33 10.55 0.075 + 53. CR ( 1) C 9 /652. BD*( 1) C 10 - C 11 0.31 10.54 0.072 + 54. CR ( 1) C 10 /275. RY*( 2) C 9 0.27 11.31 0.069 + 54. CR ( 1) C 10 /277. RY*( 4) C 9 0.46 11.26 0.091 + 54. CR ( 1) C 10 /327. RY*( 2) C 11 0.28 11.04 0.070 + 54. CR ( 1) C 10 /328. RY*( 3) C 11 0.51 11.28 0.096 + 54. CR ( 1) C 10 /591. RY*( 2) H 26 0.27 12.35 0.072 + 54. CR ( 1) C 10 /646. BD*( 1) C 8 - C 9 0.27 10.55 0.068 + 54. CR ( 1) C 10 /654. BD*( 1) C 11 - C 12 0.41 10.47 0.083 + 54. CR ( 1) C 10 /655. BD*( 1) C 11 - C 18 0.28 10.54 0.069 + 55. CR ( 1) C 11 /301. RY*( 2) C 10 0.35 11.33 0.079 + 55. CR ( 1) C 11 /352. RY*( 1) C 12 0.49 11.45 0.095 + 55. CR ( 1) C 11 /509. RY*( 2) C 18 0.45 11.39 0.090 + 55. CR ( 1) C 11 /649. BD*( 1) C 9 - C 10 0.27 10.57 0.068 + 55. CR ( 1) C 11 /657. BD*( 1) C 12 - C 13 0.29 10.55 0.070 + 55. CR ( 1) C 11 /659. BD*( 1) C 12 - C 17 0.29 10.55 0.070 + 55. CR ( 1) C 11 /671. BD*( 1) C 18 - C 19 0.26 10.56 0.067 + 56. CR ( 1) C 12 /326. RY*( 1) C 11 0.48 11.52 0.094 + 56. CR ( 1) C 12 /379. RY*( 2) C 13 0.39 11.38 0.084 + 56. CR ( 1) C 12 /381. RY*( 4) C 13 0.29 11.50 0.073 + 56. CR ( 1) C 12 /483. RY*( 2) C 17 0.37 11.41 0.082 + 56. CR ( 1) C 12 /485. RY*( 4) C 17 0.30 11.50 0.075 + 56. CR ( 1) C 12 /652. BD*( 1) C 10 - C 11 0.29 10.55 0.070 + 56. CR ( 1) C 12 /655. BD*( 1) C 11 - C 18 0.29 10.55 0.070 + 56. CR ( 1) C 12 /660. BD*( 1) C 13 - C 14 0.26 10.56 0.067 + 56. CR ( 1) C 12 /667. BD*( 1) C 16 - C 17 0.26 10.56 0.067 + 57. CR ( 1) C 13 /352. RY*( 1) C 12 0.26 11.45 0.069 + 57. CR ( 1) C 13 /353. RY*( 2) C 12 0.32 11.07 0.075 + 57. CR ( 1) C 13 /355. RY*( 4) C 12 0.27 11.37 0.070 + 57. CR ( 1) C 13 /405. RY*( 2) C 14 0.53 11.53 0.098 + 57. CR ( 1) C 13 /407. RY*( 4) C 14 0.36 11.36 0.080 + 57. CR ( 1) C 13 /654. BD*( 1) C 11 - C 12 0.42 10.47 0.084 + 57. CR ( 1) C 13 /659. BD*( 1) C 12 - C 17 0.29 10.54 0.070 + 57. CR ( 1) C 13 /662. BD*( 1) C 14 - C 15 0.27 10.56 0.067 + 58. CR ( 1) C 14 /379. RY*( 2) C 13 0.52 11.37 0.097 + 58. CR ( 1) C 14 /431. RY*( 2) C 15 0.45 11.63 0.092 + 58. CR ( 1) C 14 /434. RY*( 5) C 15 0.26 11.47 0.069 + 58. CR ( 1) C 14 /601. RY*( 2) H 28 0.27 11.74 0.071 + 58. CR ( 1) C 14 /657. BD*( 1) C 12 - C 13 0.30 10.54 0.072 + 58. CR ( 1) C 14 /665. BD*( 1) C 15 - C 16 0.26 10.56 0.067 + 59. CR ( 1) C 15 /405. RY*( 2) C 14 0.46 11.53 0.092 + 59. CR ( 1) C 15 /408. RY*( 5) C 14 0.30 11.33 0.074 + 59. CR ( 1) C 15 /457. RY*( 2) C 16 0.46 11.52 0.092 + 59. CR ( 1) C 15 /460. RY*( 5) C 16 0.31 11.36 0.075 + 59. CR ( 1) C 15 /606. RY*( 2) H 29 0.27 11.78 0.072 + 59. CR ( 1) C 15 /660. BD*( 1) C 13 - C 14 0.27 10.56 0.068 + 59. CR ( 1) C 15 /667. BD*( 1) C 16 - C 17 0.27 10.56 0.068 + 60. CR ( 1) C 16 /431. RY*( 2) C 15 0.45 11.63 0.092 + 60. CR ( 1) C 16 /434. RY*( 5) C 15 0.27 11.47 0.070 + 60. CR ( 1) C 16 /483. RY*( 2) C 17 0.52 11.40 0.097 + 60. CR ( 1) C 16 /611. RY*( 2) H 30 0.27 11.74 0.071 + 60. CR ( 1) C 16 /659. BD*( 1) C 12 - C 17 0.30 10.54 0.072 + 60. CR ( 1) C 16 /662. BD*( 1) C 14 - C 15 0.26 10.56 0.067 + 61. CR ( 1) C 17 /352. RY*( 1) C 12 0.26 11.45 0.068 + 61. CR ( 1) C 17 /353. RY*( 2) C 12 0.32 11.07 0.076 + 61. CR ( 1) C 17 /355. RY*( 4) C 12 0.26 11.37 0.069 + 61. CR ( 1) C 17 /457. RY*( 2) C 16 0.53 11.52 0.099 + 61. CR ( 1) C 17 /459. RY*( 4) C 16 0.35 11.33 0.079 + 61. CR ( 1) C 17 /654. BD*( 1) C 11 - C 12 0.41 10.47 0.084 + 61. CR ( 1) C 17 /657. BD*( 1) C 12 - C 13 0.29 10.54 0.070 + 61. CR ( 1) C 17 /665. BD*( 1) C 15 - C 16 0.27 10.56 0.067 + 62. CR ( 1) C 18 /326. RY*( 1) C 11 0.27 11.51 0.070 + 62. CR ( 1) C 18 /327. RY*( 2) C 11 0.26 11.04 0.067 + 62. CR ( 1) C 18 /328. RY*( 3) C 11 0.44 11.28 0.089 + 62. CR ( 1) C 18 /535. RY*( 2) C 19 0.43 11.17 0.087 + 62. CR ( 1) C 18 /647. BD*( 1) C 8 - C 19 0.27 10.55 0.068 + 62. CR ( 1) C 18 /652. BD*( 1) C 10 - C 11 0.29 10.54 0.070 + 62. CR ( 1) C 18 /654. BD*( 1) C 11 - C 12 0.41 10.47 0.083 + 63. CR ( 1) C 19 /248. RY*( 1) C 8 0.26 11.40 0.068 + 63. CR ( 1) C 19 /250. RY*( 3) C 8 0.50 11.57 0.096 + 63. CR ( 1) C 19 /509. RY*( 2) C 18 0.55 11.38 0.100 + 63. CR ( 1) C 19 /631. BD*( 1) C 1 - C 8 0.45 10.45 0.087 + 63. CR ( 1) C 19 /646. BD*( 1) C 8 - C 9 0.33 10.55 0.075 + 63. CR ( 1) C 19 /655. BD*( 1) C 11 - C 18 0.31 10.54 0.072 + 64. LP ( 1) C 1 / 93. RY*( 2) C 2 0.42 1.58 0.033 + 64. LP ( 1) C 1 / 94. RY*( 3) C 2 0.27 1.88 0.029 + 64. LP ( 1) C 1 /248. RY*( 1) C 8 0.27 1.70 0.028 + 64. LP ( 1) C 1 /249. RY*( 2) C 8 0.39 1.56 0.032 + 64. LP ( 1) C 1 /632. BD*( 1) C 2 - C 3 4.07 0.85 0.076 + 64. LP ( 1) C 1 /633. BD*( 2) C 2 - C 3 2.53 0.35 0.041 + 64. LP ( 1) C 1 /646. BD*( 1) C 8 - C 9 4.13 0.85 0.076 + 64. LP ( 1) C 1 /648. BD*( 2) C 8 - C 19 2.39 0.35 0.040 + 65. LP ( 2) C 1 / 95. RY*( 4) C 2 0.65 1.95 0.050 + 65. LP ( 2) C 1 /251. RY*( 4) C 8 0.59 1.94 0.047 + 65. LP ( 2) C 1 /632. BD*( 1) C 2 - C 3 1.99 0.70 0.051 + 65. LP ( 2) C 1 /633. BD*( 2) C 2 - C 3 18.89 0.19 0.078 + 65. LP ( 2) C 1 /634. BD*( 1) C 2 - C 7 1.83 0.70 0.049 + 65. LP ( 2) C 1 /646. BD*( 1) C 8 - C 9 1.94 0.70 0.051 + 65. LP ( 2) C 1 /647. BD*( 1) C 8 - C 19 1.73 0.70 0.048 + 65. LP ( 2) C 1 /648. BD*( 2) C 8 - C 19 19.00 0.20 0.078 + 633. BD*( 2) C 2 - C 3 /120. RY*( 3) C 3 0.75 0.83 0.068 + 633. BD*( 2) C 2 - C 3 /224. RY*( 3) C 7 0.28 0.67 0.037 + 633. BD*( 2) C 2 - C 3 /631. BD*( 1) C 1 - C 8 0.45 0.40 0.036 + 638. BD*( 2) C 4 - C 5 /146. RY*( 3) C 4 0.55 0.78 0.060 + 638. BD*( 2) C 4 - C 5 /147. RY*( 4) C 4 0.28 0.89 0.046 + 638. BD*( 2) C 4 - C 5 /172. RY*( 3) C 5 0.62 0.67 0.059 + 643. BD*( 2) C 6 - C 7 /198. RY*( 3) C 6 0.92 0.54 0.068 + 643. BD*( 2) C 6 - C 7 /224. RY*( 3) C 7 0.52 0.67 0.057 + 648. BD*( 2) C 8 - C 19 /252. RY*( 5) C 8 0.33 1.33 0.057 + 648. BD*( 2) C 8 - C 19 /276. RY*( 3) C 9 0.27 0.71 0.037 + 648. BD*( 2) C 8 - C 19 /536. RY*( 3) C 19 1.11 0.64 0.072 + 648. BD*( 2) C 8 - C 19 /630. BD*( 1) C 1 - C 2 0.34 0.40 0.031 + 650. BD*( 2) C 9 - C 10 /276. RY*( 3) C 9 0.47 0.71 0.056 + 656. BD*( 2) C 11 - C 18 /510. RY*( 3) C 18 0.94 0.90 0.083 + 656. BD*( 2) C 11 - C 18 /657. BD*( 1) C 12 - C 13 0.49 0.50 0.043 + 656. BD*( 2) C 11 - C 18 /659. BD*( 1) C 12 - C 17 0.42 0.50 0.040 + 658. BD*( 2) C 12 - C 13 /380. RY*( 3) C 13 0.85 0.66 0.071 + 658. BD*( 2) C 12 - C 13 /652. BD*( 1) C 10 - C 11 0.45 0.49 0.043 + 658. BD*( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.52 0.49 0.046 + 663. BD*( 2) C 14 - C 15 /406. RY*( 3) C 14 1.08 0.48 0.070 + 663. BD*( 2) C 14 - C 15 /432. RY*( 3) C 15 1.16 0.43 0.069 + 668. BD*( 2) C 16 - C 17 /458. RY*( 3) C 16 1.07 0.47 0.070 + 668. BD*( 2) C 16 - C 17 /484. RY*( 3) C 17 0.50 0.61 0.054 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (C19H14) + 1. BD ( 1) C 1 - C 2 0.98708 -0.65088 647(v),635(v),642(v),632(g) + 249(v),222(v),634(g),118(v) + 648(v) + 2. BD ( 1) C 1 - C 8 0.98683 -0.65046 649(v),634(v),671(v),646(g) + 647(g),93(v),534(v),274(v) + 633(v) + 3. BD ( 1) C 2 - C 3 0.98960 -0.70847 645(v),639(v),634(g),635(g) + 222(v),144(v),630(g),145(v) + 4. BD ( 2) C 2 - C 3 0.81603 -0.25639 638(v),643(v),224(v),631(v) + 5. BD ( 1) C 2 - C 7 0.98951 -0.70792 636(v),644(v),632(g),631(v) + 642(g),630(g),118(v),196(v) + 197(v) + 6. BD ( 1) C 3 - C 4 0.99132 -0.70451 630(v),641(v),632(g),637(g) + 92(v),170(v),171(v) + 7. BD ( 1) C 3 - H 20 0.98967 -0.52194 634(v),637(v),92(v),144(v) + 8. BD ( 1) C 4 - C 5 0.99188 -0.70714 644(v),636(v),635(g),640(g) + 119(v),196(v),197(v),118(v) + 121(v) + 9. BD ( 2) C 4 - C 5 0.84520 -0.25779 643(v),633(v),198(v) + 10. BD ( 1) C 4 - H 21 0.98917 -0.51923 632(v),640(v),118(v),170(v) + 565(g),570(r),560(r) + 11. BD ( 1) C 5 - C 6 0.99184 -0.70692 639(v),645(v),642(g),637(g) + 223(v),145(v),144(v),222(v) + 12. BD ( 1) C 5 - H 22 0.98891 -0.52040 635(v),642(v),144(v),196(v) + 570(g) + 13. BD ( 1) C 6 - C 7 0.99139 -0.70243 630(v),641(v),634(g),640(g) + 92(v),170(v),171(v),93(v) + 14. BD ( 2) C 6 - C 7 0.85635 -0.25700 633(v),638(v),172(v),99(v) + 15. BD ( 1) C 6 - H 23 0.98913 -0.51872 634(v),637(v),222(v),170(v) + 575(g),580(r) + 16. BD ( 1) C 7 - H 24 0.98843 -0.51783 632(v),640(v),92(v),196(v) + 575(r),580(g),94(v) + 17. BD ( 1) C 8 - C 9 0.98944 -0.70959 673(v),653(v),647(g),649(g) + 534(v),300(v),301(v),631(g) + 18. BD ( 1) C 8 - C 19 0.98950 -0.70906 651(v),672(v),646(g),630(v) + 671(g),631(g),509(v),274(v) + 508(v) + 19. BD ( 2) C 8 - C 19 0.81253 -0.25509 656(v),650(v),276(v),630(v) + 513(v) + 20. BD ( 1) C 9 - C 10 0.99072 -0.70191 654(v),631(v),652(g),646(g) + 326(v),248(v),328(v),250(v) + 21. BD ( 2) C 9 - C 10 0.85989 -0.25772 648(v),656(v) + 22. BD ( 1) C 9 - H 25 0.98948 -0.52200 647(v),652(v),248(v),300(v) + 23. BD ( 1) C 10 - C 11 0.98718 -0.69785 672(v),651(v),657(v),655(g) + 649(g),353(v),654(g),658(v) + 275(v),508(v),274(v) + 24. BD ( 1) C 10 - H 26 0.98956 -0.51791 655(v),646(v),326(v),274(v) + 25. BD ( 1) C 11 - C 12 0.98654 -0.65739 649(v),671(v),667(v),660(v) + 300(v),657(g),659(g),655(g) + 652(g),508(v),482(v),378(v) + 26. BD ( 1) C 11 - C 18 0.98720 -0.69752 653(v),673(v),659(v),652(g) + 671(g),654(g),535(v),353(v) + 658(v),300(v) + 27. BD ( 2) C 11 - C 18 0.83200 -0.25316 650(v),648(v),658(v),659(v) + 657(v),302(v),536(v),656(g) + 355(v) + 28. BD ( 1) C 12 - C 13 0.98750 -0.69598 670(v),664(v),652(v),659(g) + 660(g),654(g),327(v),656(v) + 404(v),482(v),405(v) + 29. BD ( 2) C 12 - C 13 0.82144 -0.24963 663(v),668(v),656(v),652(v) + 655(v),484(v),406(v) + 30. BD ( 1) C 12 - C 17 0.98748 -0.69614 661(v),669(v),655(v),657(g) + 667(g),654(g),327(v),656(v) + 456(v),378(v),457(v) + 31. BD ( 1) C 13 - C 14 0.99117 -0.70177 654(v),666(v),657(g),662(g) + 352(v),430(v),431(v) + 32. BD ( 1) C 13 - H 27 0.98827 -0.51525 659(v),662(v),352(v),404(v) + 354(v),600(r),595(g) + 33. BD ( 1) C 14 - C 15 0.99164 -0.70565 669(v),661(v),665(g),660(g) + 379(v),456(v),378(v),457(v) + 34. BD ( 2) C 14 - C 15 0.83203 -0.25337 668(v),658(v),458(v) + 35. BD ( 1) C 14 - H 28 0.98888 -0.51862 657(v),665(v),378(v),430(v) + 605(r) + 36. BD ( 1) C 15 - C 16 0.99164 -0.70568 664(v),670(v),662(g),667(g) + 483(v),404(v),482(v),405(v) + 37. BD ( 1) C 15 - H 29 0.98881 -0.51807 667(v),660(v),456(v),404(v) + 605(g) + 38. BD ( 1) C 16 - C 17 0.99117 -0.70192 654(v),666(v),659(g),665(g) + 352(v),430(v),431(v) + 39. BD ( 2) C 16 - C 17 0.83502 -0.25267 658(v),663(v),432(v) + 40. BD ( 1) C 16 - H 30 0.98888 -0.51877 659(v),662(v),482(v),430(v) + 605(r) + 41. BD ( 1) C 17 - H 31 0.98829 -0.51569 657(v),665(v),352(v),456(v) + 354(v),610(r),615(g) + 42. BD ( 1) C 18 - C 19 0.99081 -0.69985 631(v),654(v),655(g),647(g) + 326(v),248(v),328(v),249(v) + 43. BD ( 1) C 18 - H 32 0.98833 -0.51529 652(v),647(v),326(v),534(v) + 329(v),625(r),537(v),620(g) + 44. BD ( 1) C 19 - H 33 0.98820 -0.51812 646(v),655(v),248(v),508(v) + 250(v),625(g) + 45. CR ( 1) C 1 0.99964 -10.10100 92(v),248(v),646(v),632(v) + 634(v),647(v) + 46. CR ( 1) C 2 0.99951 -10.03986 119(v),223(v),635(v),642(v) + 47. CR ( 1) C 3 0.99955 -10.02802 145(v),93(v),630(v),634(v) + 637(v) + 48. CR ( 1) C 4 0.99960 -10.02745 171(v),173(v),123(v),632(v) + 640(v),566(v) + 49. CR ( 1) C 5 0.99960 -10.02716 145(v),197(v),200(v),635(v) + 571(v),642(v) + 50. CR ( 1) C 6 0.99960 -10.02654 171(v),223(v),174(v),634(v) + 637(v),222(v) + 51. CR ( 1) C 7 0.99956 -10.02608 197(v),94(v),630(v),632(v) + 199(v),640(v),92(v) + 52. CR ( 1) C 8 0.99951 -10.03842 535(v),275(v),649(v),671(v) + 53. CR ( 1) C 9 0.99955 -10.02857 301(v),249(v),631(v),647(v) + 652(v),586(v) + 54. CR ( 1) C 10 0.99956 -10.02834 328(v),277(v),654(v),655(v) + 327(v),646(v),275(v),591(v) + 55. CR ( 1) C 11 0.99953 -10.03238 352(v),509(v),301(v),659(v) + 657(v),649(v),671(v) + 56. CR ( 1) C 12 0.99953 -10.03099 326(v),379(v),483(v),485(v) + 652(v),655(v),381(v),667(v) + 660(v) + 57. CR ( 1) C 13 0.99956 -10.02624 405(v),654(v),407(v),353(v) + 659(v),662(v),355(v),352(v) + 58. CR ( 1) C 14 0.99960 -10.02574 379(v),431(v),657(v),601(v) + 665(v),434(v) + 59. CR ( 1) C 15 0.99959 -10.02371 457(v),405(v),460(v),408(v) + 606(v),667(v),660(v) + 60. CR ( 1) C 16 0.99960 -10.02583 483(v),431(v),659(v),434(v) + 611(v),662(v) + 61. CR ( 1) C 17 0.99956 -10.02642 457(v),654(v),459(v),353(v) + 657(v),665(v),355(v),352(v) + 62. CR ( 1) C 18 0.99957 -10.02731 328(v),535(v),654(v),652(v) + 647(v),326(v),327(v) + 63. CR ( 1) C 19 0.99956 -10.02670 509(v),250(v),631(v),646(v) + 655(v),248(v) + 64. LP ( 1) C 1 0.94324 -0.33011 646(v),632(v),633(v),648(v) + 93(v),249(v),94(v),248(v) + 65. LP ( 2) C 1 0.81675 -0.17685 648(v),633(v),632(v),646(v) + 634(v),647(v),95(v),251(v) + 66. RY*( 1) C 1 0.00196 0.81347 + 67. RY*( 2) C 1 0.00182 0.95165 + 68. RY*( 3) C 1 0.00084 1.10319 + 69. RY*( 4) C 1 0.00031 1.35970 + 70. RY*( 5) C 1 0.00024 2.53589 + 71. RY*( 6) C 1 0.00022 1.26757 + 72. RY*( 7) C 1 0.00015 2.09177 + 73. RY*( 8) C 1 0.00009 2.92887 + 74. RY*( 9) C 1 0.00007 2.24764 + 75. RY*( 10) C 1 0.00005 2.39246 + 76. RY*( 11) C 1 0.00003 2.76180 + 77. RY*( 12) C 1 0.00002 2.37496 + 78. RY*( 13) C 1 0.00002 2.17326 + 79. RY*( 14) C 1 0.00001 2.12510 + 80. RY*( 15) C 1 0.00002 3.33060 + 81. RY*( 16) C 1 0.00002 1.70861 + 82. RY*( 17) C 1 0.00000 2.89864 + 83. RY*( 18) C 1 0.00000 20.79454 + 84. RY*( 19) C 1 0.00000 3.20220 + 85. RY*( 20) C 1 0.00000 3.11348 + 86. RY*( 21) C 1 0.00000 3.25197 + 87. RY*( 22) C 1 0.00000 3.01485 + 88. RY*( 23) C 1 0.00001 3.24399 + 89. RY*( 24) C 1 0.00000 3.38642 + 90. RY*( 25) C 1 0.00000 3.53187 + 91. RY*( 26) C 1 0.00000 3.31470 + 92. RY*( 1) C 2 0.00384 1.35260 + 93. RY*( 2) C 2 0.00169 1.24836 + 94. RY*( 3) C 2 0.00112 1.55469 + 95. RY*( 4) C 2 0.00089 1.77248 + 96. RY*( 5) C 2 0.00054 1.68936 + 97. RY*( 6) C 2 0.00045 1.72754 + 98. RY*( 7) C 2 0.00038 1.76490 + 99. RY*( 8) C 2 0.00026 3.23314 + 100. RY*( 9) C 2 0.00008 1.99451 + 101. RY*( 10) C 2 0.00008 2.10729 + 102. RY*( 11) C 2 0.00008 1.78596 + 103. RY*( 12) C 2 0.00004 3.28900 + 104. RY*( 13) C 2 0.00001 2.13958 + 105. RY*( 14) C 2 0.00001 3.37291 + 106. RY*( 15) C 2 0.00001 2.27561 + 107. RY*( 16) C 2 0.00001 2.64906 + 108. RY*( 17) C 2 0.00001 3.49230 + 109. RY*( 18) C 2 0.00000 1.24983 + 110. RY*( 19) C 2 0.00000 20.95099 + 111. RY*( 20) C 2 0.00000 3.48712 + 112. RY*( 21) C 2 0.00000 3.54323 + 113. RY*( 22) C 2 0.00000 3.51222 + 114. RY*( 23) C 2 0.00000 3.67866 + 115. RY*( 24) C 2 0.00001 3.48120 + 116. RY*( 25) C 2 0.00001 3.77775 + 117. RY*( 26) C 2 0.00000 3.77568 + 118. RY*( 1) C 3 0.00244 1.62731 + 119. RY*( 2) C 3 0.00119 1.32208 + 120. RY*( 3) C 3 0.00080 0.84733 + 121. RY*( 4) C 3 0.00073 1.46790 + 122. RY*( 5) C 3 0.00033 1.66880 + 123. RY*( 6) C 3 0.00028 1.35661 + 124. RY*( 7) C 3 0.00019 2.10368 + 125. RY*( 8) C 3 0.00014 2.36376 + 126. RY*( 9) C 3 0.00012 1.76194 + 127. RY*( 10) C 3 0.00005 2.51012 + 128. RY*( 11) C 3 0.00004 2.38721 + 129. RY*( 12) C 3 0.00003 2.77932 + 130. RY*( 13) C 3 0.00000 3.33461 + 131. RY*( 14) C 3 0.00001 1.70101 + 132. RY*( 15) C 3 0.00001 1.71475 + 133. RY*( 16) C 3 0.00001 3.02196 + 134. RY*( 17) C 3 0.00000 21.39536 + 135. RY*( 18) C 3 0.00001 1.24427 + 136. RY*( 19) C 3 0.00000 3.13398 + 137. RY*( 20) C 3 0.00000 3.35591 + 138. RY*( 21) C 3 0.00000 3.35018 + 139. RY*( 22) C 3 0.00000 3.45736 + 140. RY*( 23) C 3 0.00000 3.70757 + 141. RY*( 24) C 3 0.00000 3.55269 + 142. RY*( 25) C 3 0.00001 3.66231 + 143. RY*( 26) C 3 0.00000 3.57300 + 144. RY*( 1) C 4 0.00261 1.51987 + 145. RY*( 2) C 4 0.00107 1.38612 + 146. RY*( 3) C 4 0.00050 0.79745 + 147. RY*( 4) C 4 0.00047 0.90957 + 148. RY*( 5) C 4 0.00026 2.59549 + 149. RY*( 6) C 4 0.00022 2.13257 + 150. RY*( 7) C 4 0.00006 2.51233 + 151. RY*( 8) C 4 0.00006 1.81740 + 152. RY*( 9) C 4 0.00003 2.60112 + 153. RY*( 10) C 4 0.00004 1.63100 + 154. RY*( 11) C 4 0.00002 1.65578 + 155. RY*( 12) C 4 0.00002 2.16718 + 156. RY*( 13) C 4 0.00000 20.82820 + 157. RY*( 14) C 4 0.00001 1.69861 + 158. RY*( 15) C 4 0.00000 3.23609 + 159. RY*( 16) C 4 0.00000 1.79711 + 160. RY*( 17) C 4 0.00001 3.43587 + 161. RY*( 18) C 4 0.00000 1.21121 + 162. RY*( 19) C 4 0.00000 3.21694 + 163. RY*( 20) C 4 0.00000 3.45645 + 164. RY*( 21) C 4 0.00000 3.45233 + 165. RY*( 22) C 4 0.00000 3.29176 + 166. RY*( 23) C 4 0.00000 3.66791 + 167. RY*( 24) C 4 0.00000 3.42275 + 168. RY*( 25) C 4 0.00000 3.68717 + 169. RY*( 26) C 4 0.00000 3.62646 + 170. RY*( 1) C 5 0.00262 1.54177 + 171. RY*( 2) C 5 0.00113 1.39586 + 172. RY*( 3) C 5 0.00102 0.68286 + 173. RY*( 4) C 5 0.00036 1.29812 + 174. RY*( 5) C 5 0.00033 1.29184 + 175. RY*( 6) C 5 0.00016 3.26058 + 176. RY*( 7) C 5 0.00008 1.75127 + 177. RY*( 8) C 5 0.00007 2.61846 + 178. RY*( 9) C 5 0.00002 3.04276 + 179. RY*( 10) C 5 0.00003 1.97472 + 180. RY*( 11) C 5 0.00003 1.99859 + 181. RY*( 12) C 5 0.00000 1.44755 + 182. RY*( 13) C 5 0.00000 1.43677 + 183. RY*( 14) C 5 0.00000 2.47326 + 184. RY*( 15) C 5 0.00000 3.24703 + 185. RY*( 16) C 5 0.00000 1.70497 + 186. RY*( 17) C 5 0.00000 2.83378 + 187. RY*( 18) C 5 0.00000 1.64686 + 188. RY*( 19) C 5 0.00000 21.37432 + 189. RY*( 20) C 5 0.00000 3.47472 + 190. RY*( 21) C 5 0.00000 3.45170 + 191. RY*( 22) C 5 0.00000 3.39721 + 192. RY*( 23) C 5 0.00000 3.68406 + 193. RY*( 24) C 5 0.00000 3.36083 + 194. RY*( 25) C 5 0.00000 3.35633 + 195. RY*( 26) C 5 0.00000 3.68502 + 196. RY*( 1) C 6 0.00262 1.57597 + 197. RY*( 2) C 6 0.00116 1.57246 + 198. RY*( 3) C 6 0.00047 0.55690 + 199. RY*( 4) C 6 0.00039 1.40265 + 200. RY*( 5) C 6 0.00033 1.21947 + 201. RY*( 6) C 6 0.00025 3.08789 + 202. RY*( 7) C 6 0.00011 1.86205 + 203. RY*( 8) C 6 0.00006 2.19346 + 204. RY*( 9) C 6 0.00004 1.69996 + 205. RY*( 10) C 6 0.00002 2.13614 + 206. RY*( 11) C 6 0.00001 2.77270 + 207. RY*( 12) C 6 0.00002 3.13240 + 208. RY*( 13) C 6 0.00000 3.26820 + 209. RY*( 14) C 6 0.00001 1.31782 + 210. RY*( 15) C 6 0.00000 1.54828 + 211. RY*( 16) C 6 0.00001 2.03759 + 212. RY*( 17) C 6 0.00000 21.05625 + 213. RY*( 18) C 6 0.00000 1.40461 + 214. RY*( 19) C 6 0.00000 3.12228 + 215. RY*( 20) C 6 0.00000 3.46940 + 216. RY*( 21) C 6 0.00000 3.30054 + 217. RY*( 22) C 6 0.00000 3.49492 + 218. RY*( 23) C 6 0.00000 3.67476 + 219. RY*( 24) C 6 0.00000 3.46991 + 220. RY*( 25) C 6 0.00000 3.61059 + 221. RY*( 26) C 6 0.00000 3.63522 + 222. RY*( 1) C 7 0.00279 1.52555 + 223. RY*( 2) C 7 0.00117 1.18571 + 224. RY*( 3) C 7 0.00088 0.68782 + 225. RY*( 4) C 7 0.00061 1.52665 + 226. RY*( 5) C 7 0.00032 1.62890 + 227. RY*( 6) C 7 0.00020 1.45836 + 228. RY*( 7) C 7 0.00015 2.92817 + 229. RY*( 8) C 7 0.00010 2.05517 + 230. RY*( 9) C 7 0.00006 2.13455 + 231. RY*( 10) C 7 0.00003 2.11862 + 232. RY*( 11) C 7 0.00004 3.10145 + 233. RY*( 12) C 7 0.00001 1.94328 + 234. RY*( 13) C 7 0.00002 1.90925 + 235. RY*( 14) C 7 0.00000 20.95552 + 236. RY*( 15) C 7 0.00000 3.39233 + 237. RY*( 16) C 7 0.00000 3.17766 + 238. RY*( 17) C 7 0.00000 1.66116 + 239. RY*( 18) C 7 0.00000 1.40705 + 240. RY*( 19) C 7 0.00000 3.09469 + 241. RY*( 20) C 7 0.00000 3.38316 + 242. RY*( 21) C 7 0.00000 3.46219 + 243. RY*( 22) C 7 0.00000 3.28181 + 244. RY*( 23) C 7 0.00000 3.70981 + 245. RY*( 24) C 7 0.00000 3.44511 + 246. RY*( 25) C 7 0.00000 3.72672 + 247. RY*( 26) C 7 0.00001 3.52176 + 248. RY*( 1) C 8 0.00359 1.37233 + 249. RY*( 2) C 8 0.00170 1.23120 + 250. RY*( 3) C 8 0.00117 1.54126 + 251. RY*( 4) C 8 0.00094 1.76260 + 252. RY*( 5) C 8 0.00048 1.35337 + 253. RY*( 6) C 8 0.00044 2.10997 + 254. RY*( 7) C 8 0.00038 1.73587 + 255. RY*( 8) C 8 0.00025 3.24477 + 256. RY*( 9) C 8 0.00009 1.74479 + 257. RY*( 10) C 8 0.00007 1.94917 + 258. RY*( 11) C 8 0.00008 2.47173 + 259. RY*( 12) C 8 0.00001 2.57365 + 260. RY*( 13) C 8 0.00001 2.79275 + 261. RY*( 14) C 8 0.00001 4.12780 + 262. RY*( 15) C 8 0.00002 2.14924 + 263. RY*( 16) C 8 0.00002 3.44060 + 264. RY*( 17) C 8 0.00002 2.63275 + 265. RY*( 18) C 8 0.00001 1.49953 + 266. RY*( 19) C 8 0.00000 20.24685 + 267. RY*( 20) C 8 0.00000 3.33599 + 268. RY*( 21) C 8 0.00000 3.53450 + 269. RY*( 22) C 8 0.00000 3.58833 + 270. RY*( 23) C 8 0.00000 3.71746 + 271. RY*( 24) C 8 0.00000 3.48761 + 272. RY*( 25) C 8 0.00000 3.86055 + 273. RY*( 26) C 8 0.00000 3.77711 + 274. RY*( 1) C 9 0.00204 1.61318 + 275. RY*( 2) C 9 0.00127 1.27868 + 276. RY*( 3) C 9 0.00077 0.72633 + 277. RY*( 4) C 9 0.00052 1.23116 + 278. RY*( 5) C 9 0.00034 1.83385 + 279. RY*( 6) C 9 0.00023 1.53537 + 280. RY*( 7) C 9 0.00018 1.45572 + 281. RY*( 8) C 9 0.00014 3.05478 + 282. RY*( 9) C 9 0.00007 2.24379 + 283. RY*( 10) C 9 0.00005 2.09641 + 284. RY*( 11) C 9 0.00003 1.78260 + 285. RY*( 12) C 9 0.00003 2.52477 + 286. RY*( 13) C 9 0.00002 2.04522 + 287. RY*( 14) C 9 0.00000 21.49127 + 288. RY*( 15) C 9 0.00000 3.37461 + 289. RY*( 16) C 9 0.00001 3.27363 + 290. RY*( 17) C 9 0.00001 1.78784 + 291. RY*( 18) C 9 0.00000 2.03495 + 292. RY*( 19) C 9 0.00000 2.45663 + 293. RY*( 20) C 9 0.00000 3.39985 + 294. RY*( 21) C 9 0.00000 3.46143 + 295. RY*( 22) C 9 0.00000 3.42019 + 296. RY*( 23) C 9 0.00000 3.63032 + 297. RY*( 24) C 9 0.00000 3.79478 + 298. RY*( 25) C 9 0.00000 3.69109 + 299. RY*( 26) C 9 0.00000 3.78027 + 300. RY*( 1) C 10 0.00214 1.59505 + 301. RY*( 2) C 10 0.00103 1.29678 + 302. RY*( 3) C 10 0.00061 0.81518 + 303. RY*( 4) C 10 0.00048 1.49022 + 304. RY*( 5) C 10 0.00030 2.27099 + 305. RY*( 6) C 10 0.00024 1.75032 + 306. RY*( 7) C 10 0.00013 2.12175 + 307. RY*( 8) C 10 0.00007 1.69488 + 308. RY*( 9) C 10 0.00007 1.64998 + 309. RY*( 10) C 10 0.00005 2.51917 + 310. RY*( 11) C 10 0.00001 1.53886 + 311. RY*( 12) C 10 0.00001 2.00737 + 312. RY*( 13) C 10 0.00001 2.17153 + 313. RY*( 14) C 10 0.00001 1.52178 + 314. RY*( 15) C 10 0.00000 3.39359 + 315. RY*( 16) C 10 0.00001 2.43558 + 316. RY*( 17) C 10 0.00001 3.38990 + 317. RY*( 18) C 10 0.00000 21.43251 + 318. RY*( 19) C 10 0.00001 2.89998 + 319. RY*( 20) C 10 0.00000 3.43251 + 320. RY*( 21) C 10 0.00000 3.59411 + 321. RY*( 22) C 10 0.00000 3.35168 + 322. RY*( 23) C 10 0.00000 3.60539 + 323. RY*( 24) C 10 0.00000 3.70581 + 324. RY*( 25) C 10 0.00000 3.82240 + 325. RY*( 26) C 10 0.00001 3.76356 + 326. RY*( 1) C 11 0.00327 1.48703 + 327. RY*( 2) C 11 0.00238 1.00850 + 328. RY*( 3) C 11 0.00084 1.25142 + 329. RY*( 4) C 11 0.00066 2.36010 + 330. RY*( 5) C 11 0.00040 2.15739 + 331. RY*( 6) C 11 0.00028 1.55330 + 332. RY*( 7) C 11 0.00026 2.59378 + 333. RY*( 8) C 11 0.00023 2.09594 + 334. RY*( 9) C 11 0.00019 2.02118 + 335. RY*( 10) C 11 0.00011 2.64780 + 336. RY*( 11) C 11 0.00011 2.13884 + 337. RY*( 12) C 11 0.00009 2.73752 + 338. RY*( 13) C 11 0.00003 2.31368 + 339. RY*( 14) C 11 0.00004 2.75731 + 340. RY*( 15) C 11 0.00001 3.48921 + 341. RY*( 16) C 11 0.00001 1.44357 + 342. RY*( 17) C 11 0.00002 2.58593 + 343. RY*( 18) C 11 0.00000 1.33238 + 344. RY*( 19) C 11 0.00000 21.31301 + 345. RY*( 20) C 11 0.00000 3.60609 + 346. RY*( 21) C 11 0.00000 3.86620 + 347. RY*( 22) C 11 0.00000 3.52399 + 348. RY*( 23) C 11 0.00000 3.77750 + 349. RY*( 24) C 11 0.00001 3.88974 + 350. RY*( 25) C 11 0.00001 3.83068 + 351. RY*( 26) C 11 0.00001 3.84417 + 352. RY*( 1) C 12 0.00377 1.42072 + 353. RY*( 2) C 12 0.00224 1.03923 + 354. RY*( 3) C 12 0.00088 2.30109 + 355. RY*( 4) C 12 0.00075 1.34346 + 356. RY*( 5) C 12 0.00049 1.97662 + 357. RY*( 6) C 12 0.00028 3.12891 + 358. RY*( 7) C 12 0.00023 1.81672 + 359. RY*( 8) C 12 0.00023 2.15286 + 360. RY*( 9) C 12 0.00017 1.63383 + 361. RY*( 10) C 12 0.00015 1.57485 + 362. RY*( 11) C 12 0.00008 2.42903 + 363. RY*( 12) C 12 0.00006 2.82800 + 364. RY*( 13) C 12 0.00004 1.67977 + 365. RY*( 14) C 12 0.00003 3.13784 + 366. RY*( 15) C 12 0.00000 21.53800 + 367. RY*( 16) C 12 0.00001 1.41776 + 368. RY*( 17) C 12 0.00001 2.82173 + 369. RY*( 18) C 12 0.00000 1.92074 + 370. RY*( 19) C 12 0.00001 2.93520 + 371. RY*( 20) C 12 0.00000 3.48754 + 372. RY*( 21) C 12 0.00001 3.69312 + 373. RY*( 22) C 12 0.00000 3.55202 + 374. RY*( 23) C 12 0.00000 3.62061 + 375. RY*( 24) C 12 0.00000 3.65370 + 376. RY*( 25) C 12 0.00000 4.15288 + 377. RY*( 26) C 12 0.00001 4.14089 + 378. RY*( 1) C 13 0.00255 1.49397 + 379. RY*( 2) C 13 0.00092 1.34747 + 380. RY*( 3) C 13 0.00070 0.68849 + 381. RY*( 4) C 13 0.00052 1.46909 + 382. RY*( 5) C 13 0.00032 1.55999 + 383. RY*( 6) C 13 0.00019 2.96049 + 384. RY*( 7) C 13 0.00016 1.88061 + 385. RY*( 8) C 13 0.00005 1.25706 + 386. RY*( 9) C 13 0.00004 2.27509 + 387. RY*( 10) C 13 0.00005 1.90704 + 388. RY*( 11) C 13 0.00003 3.33190 + 389. RY*( 12) C 13 0.00002 1.86211 + 390. RY*( 13) C 13 0.00001 2.53223 + 391. RY*( 14) C 13 0.00001 1.43540 + 392. RY*( 15) C 13 0.00000 3.07102 + 393. RY*( 16) C 13 0.00000 20.62557 + 394. RY*( 17) C 13 0.00001 3.16512 + 395. RY*( 18) C 13 0.00000 1.81311 + 396. RY*( 19) C 13 0.00000 3.51582 + 397. RY*( 20) C 13 0.00000 3.34744 + 398. RY*( 21) C 13 0.00000 3.64660 + 399. RY*( 22) C 13 0.00000 3.33674 + 400. RY*( 23) C 13 0.00000 3.36475 + 401. RY*( 24) C 13 0.00000 3.44516 + 402. RY*( 25) C 13 0.00001 3.68008 + 403. RY*( 26) C 13 0.00001 4.22503 + 404. RY*( 1) C 14 0.00267 1.53078 + 405. RY*( 2) C 14 0.00112 1.50228 + 406. RY*( 3) C 14 0.00055 0.50434 + 407. RY*( 4) C 14 0.00043 1.33011 + 408. RY*( 5) C 14 0.00035 1.30144 + 409. RY*( 6) C 14 0.00017 3.25104 + 410. RY*( 7) C 14 0.00010 1.82119 + 411. RY*( 8) C 14 0.00004 1.78982 + 412. RY*( 9) C 14 0.00003 1.91342 + 413. RY*( 10) C 14 0.00003 1.80876 + 414. RY*( 11) C 14 0.00001 2.77901 + 415. RY*( 12) C 14 0.00001 1.16622 + 416. RY*( 13) C 14 0.00001 2.49821 + 417. RY*( 14) C 14 0.00000 1.39659 + 418. RY*( 15) C 14 0.00000 3.00577 + 419. RY*( 16) C 14 0.00000 1.51931 + 420. RY*( 17) C 14 0.00000 21.02184 + 421. RY*( 18) C 14 0.00001 2.91025 + 422. RY*( 19) C 14 0.00000 3.39053 + 423. RY*( 20) C 14 0.00000 3.37463 + 424. RY*( 21) C 14 0.00000 3.57525 + 425. RY*( 22) C 14 0.00000 3.44810 + 426. RY*( 23) C 14 0.00000 3.50987 + 427. RY*( 24) C 14 0.00000 3.39791 + 428. RY*( 25) C 14 0.00000 3.95473 + 429. RY*( 26) C 14 0.00000 4.02332 + 430. RY*( 1) C 15 0.00265 1.52156 + 431. RY*( 2) C 15 0.00111 1.60420 + 432. RY*( 3) C 15 0.00069 0.45246 + 433. RY*( 4) C 15 0.00040 1.15573 + 434. RY*( 5) C 15 0.00035 1.44246 + 435. RY*( 6) C 15 0.00017 3.26849 + 436. RY*( 7) C 15 0.00010 1.76793 + 437. RY*( 8) C 15 0.00004 1.86337 + 438. RY*( 9) C 15 0.00003 3.56156 + 439. RY*( 10) C 15 0.00001 1.93206 + 440. RY*( 11) C 15 0.00001 1.83477 + 441. RY*( 12) C 15 0.00000 1.31092 + 442. RY*( 13) C 15 0.00000 2.80336 + 443. RY*( 14) C 15 0.00000 1.11882 + 444. RY*( 15) C 15 0.00000 1.80433 + 445. RY*( 16) C 15 0.00000 21.46553 + 446. RY*( 17) C 15 0.00000 3.00519 + 447. RY*( 18) C 15 0.00000 1.50424 + 448. RY*( 19) C 15 0.00000 3.43085 + 449. RY*( 20) C 15 0.00000 3.35283 + 450. RY*( 21) C 15 0.00000 3.34546 + 451. RY*( 22) C 15 0.00000 3.52579 + 452. RY*( 23) C 15 0.00000 3.42420 + 453. RY*( 24) C 15 0.00000 3.48412 + 454. RY*( 25) C 15 0.00001 3.84768 + 455. RY*( 26) C 15 0.00001 3.85945 + 456. RY*( 1) C 16 0.00267 1.52890 + 457. RY*( 2) C 16 0.00111 1.49362 + 458. RY*( 3) C 16 0.00056 0.49362 + 459. RY*( 4) C 16 0.00043 1.30554 + 460. RY*( 5) C 16 0.00035 1.33638 + 461. RY*( 6) C 16 0.00017 3.25475 + 462. RY*( 7) C 16 0.00010 1.82540 + 463. RY*( 8) C 16 0.00004 1.84772 + 464. RY*( 9) C 16 0.00002 2.17894 + 465. RY*( 10) C 16 0.00002 2.57992 + 466. RY*( 11) C 16 0.00002 3.38636 + 467. RY*( 12) C 16 0.00002 2.16719 + 468. RY*( 13) C 16 0.00000 1.50382 + 469. RY*( 14) C 16 0.00000 1.43782 + 470. RY*( 15) C 16 0.00000 2.98193 + 471. RY*( 16) C 16 0.00000 2.01332 + 472. RY*( 17) C 16 0.00000 21.21622 + 473. RY*( 18) C 16 0.00000 1.56073 + 474. RY*( 19) C 16 0.00000 3.36238 + 475. RY*( 20) C 16 0.00000 3.35010 + 476. RY*( 21) C 16 0.00000 3.57779 + 477. RY*( 22) C 16 0.00000 3.35421 + 478. RY*( 23) C 16 0.00000 3.27610 + 479. RY*( 24) C 16 0.00000 3.48608 + 480. RY*( 25) C 16 0.00000 3.55832 + 481. RY*( 26) C 16 0.00000 3.64709 + 482. RY*( 1) C 17 0.00254 1.49907 + 483. RY*( 2) C 17 0.00091 1.37753 + 484. RY*( 3) C 17 0.00065 0.62819 + 485. RY*( 4) C 17 0.00053 1.46509 + 486. RY*( 5) C 17 0.00032 1.57780 + 487. RY*( 6) C 17 0.00020 2.99064 + 488. RY*( 7) C 17 0.00016 1.85568 + 489. RY*( 8) C 17 0.00006 1.61307 + 490. RY*( 9) C 17 0.00004 1.38698 + 491. RY*( 10) C 17 0.00004 2.25064 + 492. RY*( 11) C 17 0.00003 3.44044 + 493. RY*( 12) C 17 0.00001 1.74832 + 494. RY*( 13) C 17 0.00000 1.94086 + 495. RY*( 14) C 17 0.00000 1.70595 + 496. RY*( 15) C 17 0.00000 2.61680 + 497. RY*( 16) C 17 0.00001 2.63071 + 498. RY*( 17) C 17 0.00000 3.30925 + 499. RY*( 18) C 17 0.00000 21.11066 + 500. RY*( 19) C 17 0.00000 3.59119 + 501. RY*( 20) C 17 0.00000 3.35640 + 502. RY*( 21) C 17 0.00000 3.51220 + 503. RY*( 22) C 17 0.00000 3.41205 + 504. RY*( 23) C 17 0.00000 3.45005 + 505. RY*( 24) C 17 0.00000 3.37549 + 506. RY*( 25) C 17 0.00001 3.59154 + 507. RY*( 26) C 17 0.00001 3.79716 + 508. RY*( 1) C 18 0.00236 1.56384 + 509. RY*( 2) C 18 0.00099 1.35488 + 510. RY*( 3) C 18 0.00070 0.92185 + 511. RY*( 4) C 18 0.00036 1.65434 + 512. RY*( 5) C 18 0.00034 1.45216 + 513. RY*( 6) C 18 0.00024 2.33588 + 514. RY*( 7) C 18 0.00018 1.89917 + 515. RY*( 8) C 18 0.00007 1.50761 + 516. RY*( 9) C 18 0.00004 1.95817 + 517. RY*( 10) C 18 0.00004 1.85794 + 518. RY*( 11) C 18 0.00002 3.02014 + 519. RY*( 12) C 18 0.00003 2.09418 + 520. RY*( 13) C 18 0.00001 2.29432 + 521. RY*( 14) C 18 0.00001 2.54255 + 522. RY*( 15) C 18 0.00000 2.95832 + 523. RY*( 16) C 18 0.00001 2.40395 + 524. RY*( 17) C 18 0.00001 3.19507 + 525. RY*( 18) C 18 0.00000 20.98323 + 526. RY*( 19) C 18 0.00000 3.07067 + 527. RY*( 20) C 18 0.00000 3.43054 + 528. RY*( 21) C 18 0.00000 3.48652 + 529. RY*( 22) C 18 0.00000 3.40609 + 530. RY*( 23) C 18 0.00000 3.55085 + 531. RY*( 24) C 18 0.00000 3.33753 + 532. RY*( 25) C 18 0.00000 3.62942 + 533. RY*( 26) C 18 0.00000 3.74915 + 534. RY*( 1) C 19 0.00264 1.53781 + 535. RY*( 2) C 19 0.00123 1.14202 + 536. RY*( 3) C 19 0.00092 0.65455 + 537. RY*( 4) C 19 0.00052 1.68386 + 538. RY*( 5) C 19 0.00031 1.57970 + 539. RY*( 6) C 19 0.00022 1.42453 + 540. RY*( 7) C 19 0.00014 3.01213 + 541. RY*( 8) C 19 0.00010 1.53616 + 542. RY*( 9) C 19 0.00006 2.13461 + 543. RY*( 10) C 19 0.00004 2.59611 + 544. RY*( 11) C 19 0.00003 1.59269 + 545. RY*( 12) C 19 0.00002 2.42202 + 546. RY*( 13) C 19 0.00001 2.09155 + 547. RY*( 14) C 19 0.00000 21.07662 + 548. RY*( 15) C 19 0.00000 3.47512 + 549. RY*( 16) C 19 0.00001 1.90408 + 550. RY*( 17) C 19 0.00001 3.33116 + 551. RY*( 18) C 19 0.00000 1.39968 + 552. RY*( 19) C 19 0.00000 3.06080 + 553. RY*( 20) C 19 0.00000 3.38679 + 554. RY*( 21) C 19 0.00000 3.64768 + 555. RY*( 22) C 19 0.00000 3.33102 + 556. RY*( 23) C 19 0.00000 3.72528 + 557. RY*( 24) C 19 0.00000 3.66328 + 558. RY*( 25) C 19 0.00000 3.82387 + 559. RY*( 26) C 19 0.00000 3.75120 + 560. RY*( 1) H 20 0.00089 0.64038 + 561. RY*( 2) H 20 0.00014 2.23583 + 562. RY*( 3) H 20 0.00007 2.18899 + 563. RY*( 4) H 20 0.00004 2.75662 + 564. RY*( 5) H 20 0.00001 3.09988 + 565. RY*( 1) H 21 0.00026 1.03906 + 566. RY*( 2) H 21 0.00009 1.73246 + 567. RY*( 3) H 21 0.00005 2.62953 + 568. RY*( 4) H 21 0.00005 2.23637 + 569. RY*( 5) H 21 0.00001 3.07578 + 570. RY*( 1) H 22 0.00018 0.93129 + 571. RY*( 2) H 22 0.00009 1.74777 + 572. RY*( 3) H 22 0.00006 2.14847 + 573. RY*( 4) H 22 0.00004 2.74309 + 574. RY*( 5) H 22 0.00001 3.08199 + 575. RY*( 1) H 23 0.00018 0.96148 + 576. RY*( 2) H 23 0.00010 1.72621 + 577. RY*( 3) H 23 0.00005 2.61344 + 578. RY*( 4) H 23 0.00005 2.24922 + 579. RY*( 5) H 23 0.00001 3.09122 + 580. RY*( 1) H 24 0.00033 1.16530 + 581. RY*( 2) H 24 0.00012 1.66130 + 582. RY*( 3) H 24 0.00007 2.17255 + 583. RY*( 4) H 24 0.00004 2.71236 + 584. RY*( 5) H 24 0.00001 3.08022 + 585. RY*( 1) H 25 0.00084 0.65385 + 586. RY*( 2) H 25 0.00013 2.24806 + 587. RY*( 3) H 25 0.00007 2.20166 + 588. RY*( 4) H 25 0.00004 2.77262 + 589. RY*( 5) H 25 0.00001 3.09482 + 590. RY*( 1) H 26 0.00054 0.70119 + 591. RY*( 2) H 26 0.00009 2.32183 + 592. RY*( 3) H 26 0.00006 2.63338 + 593. RY*( 4) H 26 0.00006 2.30443 + 594. RY*( 5) H 26 0.00001 3.01337 + 595. RY*( 1) H 27 0.00025 1.33373 + 596. RY*( 2) H 27 0.00007 1.61086 + 597. RY*( 3) H 27 0.00006 2.74312 + 598. RY*( 4) H 27 0.00007 2.20214 + 599. RY*( 5) H 27 0.00001 3.01616 + 600. RY*( 1) H 28 0.00020 0.99152 + 601. RY*( 2) H 28 0.00009 1.71444 + 602. RY*( 3) H 28 0.00005 2.14951 + 603. RY*( 4) H 28 0.00004 2.74933 + 604. RY*( 5) H 28 0.00001 3.06798 + 605. RY*( 1) H 29 0.00018 0.94052 + 606. RY*( 2) H 29 0.00009 1.75711 + 607. RY*( 3) H 29 0.00006 2.15164 + 608. RY*( 4) H 29 0.00004 2.74870 + 609. RY*( 5) H 29 0.00001 3.07786 + 610. RY*( 1) H 30 0.00020 0.99112 + 611. RY*( 2) H 30 0.00009 1.71513 + 612. RY*( 3) H 30 0.00005 2.14956 + 613. RY*( 4) H 30 0.00004 2.74881 + 614. RY*( 5) H 30 0.00001 3.06688 + 615. RY*( 1) H 31 0.00025 1.34383 + 616. RY*( 2) H 31 0.00008 1.60816 + 617. RY*( 3) H 31 0.00006 2.73785 + 618. RY*( 4) H 31 0.00007 2.19465 + 619. RY*( 5) H 31 0.00001 3.02333 + 620. RY*( 1) H 32 0.00025 1.38105 + 621. RY*( 2) H 32 0.00008 1.73324 + 622. RY*( 3) H 32 0.00006 2.54101 + 623. RY*( 4) H 32 0.00006 2.22879 + 624. RY*( 5) H 32 0.00001 3.03593 + 625. RY*( 1) H 33 0.00029 1.26453 + 626. RY*( 2) H 33 0.00012 1.58174 + 627. RY*( 3) H 33 0.00006 2.16570 + 628. RY*( 4) H 33 0.00004 2.75968 + 629. RY*( 5) H 33 0.00001 3.08099 + 630. BD*( 1) C 1 - C 2 0.00930 0.42180 + 631. BD*( 1) C 1 - C 8 0.00942 0.42194 + 632. BD*( 1) C 2 - C 3 0.01966 0.51928 + 633. BD*( 2) C 2 - C 3 0.21526 0.01767 643(v),638(v),650(r),648(r) + 120(g),631(v),224(v) + 634. BD*( 1) C 2 - C 7 0.01449 0.52154 + 635. BD*( 1) C 3 - C 4 0.00738 0.53322 + 636. BD*( 1) C 3 - H 20 0.00681 0.40021 + 637. BD*( 1) C 4 - C 5 0.00745 0.53153 + 638. BD*( 2) C 4 - C 5 0.18986 0.01506 643(v),633(v),172(g),146(g) + 147(g) + 639. BD*( 1) C 4 - H 21 0.00691 0.39933 + 640. BD*( 1) C 5 - C 6 0.00746 0.53159 + 641. BD*( 1) C 5 - H 22 0.00652 0.39869 + 642. BD*( 1) C 6 - C 7 0.00752 0.53219 + 643. BD*( 2) C 6 - C 7 0.16880 0.01711 633(v),638(v),198(g),224(g) + 644. BD*( 1) C 6 - H 23 0.00658 0.40103 + 645. BD*( 1) C 7 - H 24 0.00655 0.39835 + 646. BD*( 1) C 8 - C 9 0.01968 0.52361 + 647. BD*( 1) C 8 - C 19 0.01443 0.52541 + 648. BD*( 2) C 8 - C 19 0.21526 0.01869 656(v),650(v),633(r),536(g) + 630(v),252(g),276(v) + 649. BD*( 1) C 9 - C 10 0.00662 0.53436 + 650. BD*( 2) C 9 - C 10 0.16656 0.01648 648(v),656(v),633(r),276(g) + 668(r) + 651. BD*( 1) C 9 - H 25 0.00682 0.39952 + 652. BD*( 1) C 10 - C 11 0.01198 0.51637 + 653. BD*( 1) C 10 - H 26 0.00703 0.39665 + 654. BD*( 1) C 11 - C 12 0.01278 0.44629 + 655. BD*( 1) C 11 - C 18 0.01200 0.51568 + 656. BD*( 2) C 11 - C 18 0.19786 0.02077 648(v),650(v),658(v),510(g) + 668(r),657(v),659(v) + 657. BD*( 1) C 12 - C 13 0.01244 0.51679 + 658. BD*( 2) C 12 - C 13 0.17932 0.02609 663(v),668(v),656(v),380(g) + 655(v),652(v) + 659. BD*( 1) C 12 - C 17 0.01250 0.51676 + 660. BD*( 1) C 13 - C 14 0.00687 0.53279 + 661. BD*( 1) C 13 - H 27 0.00655 0.40041 + 662. BD*( 1) C 14 - C 15 0.00749 0.53679 + 663. BD*( 2) C 14 - C 15 0.16911 0.02105 668(v),658(v),432(g),406(g) + 664. BD*( 1) C 14 - H 28 0.00655 0.40117 + 665. BD*( 1) C 15 - C 16 0.00749 0.53673 + 666. BD*( 1) C 15 - H 29 0.00667 0.40159 + 667. BD*( 1) C 16 - C 17 0.00688 0.53260 + 668. BD*( 2) C 16 - C 17 0.16538 0.02019 663(v),658(v),458(g),484(g) + 656(r),650(r) + 669. BD*( 1) C 16 - H 30 0.00656 0.40103 + 670. BD*( 1) C 17 - H 31 0.00657 0.40014 + 671. BD*( 1) C 18 - C 19 0.00673 0.53229 + 672. BD*( 1) C 18 - H 32 0.00662 0.40020 + 673. BD*( 1) C 19 - H 33 0.00653 0.39786 + ------------------------------- + Total Lewis 62.88769 ( 96.7503%) + Valence non-Lewis 1.98124 ( 3.0481%) + Rydberg non-Lewis 0.13106 ( 0.2016%) + ------------------------------- + Total unit 1 65.00000 (100.0000%) + Charge unit 1 -1.00000 + + + *************************************************** + ******* Beta spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 C 1 S Cor( 1S) 0.99913 -10.07779 + 2 C 1 S Val( 2S) 0.44413 -0.19928 + 3 C 1 S Ryd( 4S) 0.00010 1.86355 + 4 C 1 S Ryd( 3S) 0.00003 1.31580 + 5 C 1 S Ryd( 5S) 0.00000 21.08638 + 6 C 1 px Val( 2p) 0.40263 0.04503 + 7 C 1 px Ryd( 3p) 0.00126 0.96631 + 8 C 1 px Ryd( 4p) 0.00004 2.96727 + 9 C 1 py Val( 2p) 0.12766 0.00105 + 10 C 1 py Ryd( 3p) 0.00118 0.70190 + 11 C 1 py Ryd( 4p) 0.00006 2.71428 + 12 C 1 pz Val( 2p) 0.12331 -0.01426 + 13 C 1 pz Ryd( 3p) 0.00076 0.75225 + 14 C 1 pz Ryd( 4p) 0.00010 1.77281 + 15 C 1 dxy Ryd( 3d) 0.00139 1.37686 + 16 C 1 dxy Ryd( 4d) 0.00019 3.62002 + 17 C 1 dxz Ryd( 3d) 0.00008 1.36375 + 18 C 1 dxz Ryd( 4d) 0.00013 3.31467 + 19 C 1 dyz Ryd( 3d) 0.00024 1.27378 + 20 C 1 dyz Ryd( 4d) 0.00002 3.17210 + 21 C 1 dx2y2 Ryd( 3d) 0.00042 1.68517 + 22 C 1 dx2y2 Ryd( 4d) 0.00019 3.58079 + 23 C 1 dz2 Ryd( 3d) 0.00043 1.29176 + 24 C 1 dz2 Ryd( 4d) 0.00007 3.30908 + 25 C 1 f(0) Ryd( 4f) 0.00003 3.32130 + 26 C 1 f(C1) Ryd( 4f) 0.00008 3.50106 + 27 C 1 f(S1) Ryd( 4f) 0.00002 3.22848 + 28 C 1 f(C2) Ryd( 4f) 0.00002 3.46568 + 29 C 1 f(S2) Ryd( 4f) 0.00001 3.61754 + 30 C 1 f(C3) Ryd( 4f) 0.00006 3.98395 + 31 C 1 f(S3) Ryd( 4f) 0.00005 3.98733 + + 32 C 2 S Cor( 1S) 0.99947 -10.04065 + 33 C 2 S Val( 2S) 0.47809 -0.21748 + 34 C 2 S Ryd( 3S) 0.00057 1.38076 + 35 C 2 S Ryd( 4S) 0.00007 1.51994 + 36 C 2 S Ryd( 5S) 0.00000 21.31205 + 37 C 2 px Val( 2p) 0.56036 -0.09607 + 38 C 2 px Ryd( 3p) 0.00251 1.13892 + 39 C 2 px Ryd( 4p) 0.00013 2.27101 + 40 C 2 py Val( 2p) 0.54920 -0.08972 + 41 C 2 py Ryd( 3p) 0.00240 1.10066 + 42 C 2 py Ryd( 4p) 0.00011 2.20766 + 43 C 2 pz Val( 2p) 0.55285 -0.10682 + 44 C 2 pz Ryd( 3p) 0.00062 0.83278 + 45 C 2 pz Ryd( 4p) 0.00022 1.83983 + 46 C 2 dxy Ryd( 3d) 0.00082 1.74139 + 47 C 2 dxy Ryd( 4d) 0.00033 3.57052 + 48 C 2 dxz Ryd( 3d) 0.00046 1.54400 + 49 C 2 dxz Ryd( 4d) 0.00009 3.36848 + 50 C 2 dyz Ryd( 3d) 0.00039 1.60390 + 51 C 2 dyz Ryd( 4d) 0.00015 3.38980 + 52 C 2 dx2y2 Ryd( 3d) 0.00092 1.56150 + 53 C 2 dx2y2 Ryd( 4d) 0.00023 3.48136 + 54 C 2 dz2 Ryd( 3d) 0.00019 1.50051 + 55 C 2 dz2 Ryd( 4d) 0.00017 3.27525 + 56 C 2 f(0) Ryd( 4f) 0.00007 3.56339 + 57 C 2 f(C1) Ryd( 4f) 0.00007 3.56919 + 58 C 2 f(S1) Ryd( 4f) 0.00008 3.54970 + 59 C 2 f(C2) Ryd( 4f) 0.00008 3.87921 + 60 C 2 f(S2) Ryd( 4f) 0.00007 3.74990 + 61 C 2 f(C3) Ryd( 4f) 0.00004 3.98291 + 62 C 2 f(S3) Ryd( 4f) 0.00003 4.00529 + + 63 C 3 S Cor( 1S) 0.99952 -10.02511 + 64 C 3 S Val( 2S) 0.48093 -0.21022 + 65 C 3 S Ryd( 4S) 0.00059 1.44580 + 66 C 3 S Ryd( 3S) 0.00010 1.34228 + 67 C 3 S Ryd( 5S) 0.00000 21.41049 + 68 C 3 px Val( 2p) 0.54756 -0.06820 + 69 C 3 px Ryd( 3p) 0.00168 1.20571 + 70 C 3 px Ryd( 4p) 0.00019 1.84278 + 71 C 3 py Val( 2p) 0.49859 -0.06195 + 72 C 3 py Ryd( 3p) 0.00128 0.96091 + 73 C 3 py Ryd( 4p) 0.00016 2.17816 + 74 C 3 pz Val( 2p) 0.47653 -0.08592 + 75 C 3 pz Ryd( 3p) 0.00107 0.89124 + 76 C 3 pz Ryd( 4p) 0.00022 1.51942 + 77 C 3 dxy Ryd( 3d) 0.00070 1.60845 + 78 C 3 dxy Ryd( 4d) 0.00016 3.43763 + 79 C 3 dxz Ryd( 3d) 0.00043 1.52644 + 80 C 3 dxz Ryd( 4d) 0.00018 3.27276 + 81 C 3 dyz Ryd( 3d) 0.00043 1.48901 + 82 C 3 dyz Ryd( 4d) 0.00014 3.32628 + 83 C 3 dx2y2 Ryd( 3d) 0.00064 1.56513 + 84 C 3 dx2y2 Ryd( 4d) 0.00029 3.39603 + 85 C 3 dz2 Ryd( 3d) 0.00029 1.35803 + 86 C 3 dz2 Ryd( 4d) 0.00007 3.11740 + 87 C 3 f(0) Ryd( 4f) 0.00006 3.53246 + 88 C 3 f(C1) Ryd( 4f) 0.00005 3.38122 + 89 C 3 f(S1) Ryd( 4f) 0.00008 3.56349 + 90 C 3 f(C2) Ryd( 4f) 0.00007 3.78529 + 91 C 3 f(S2) Ryd( 4f) 0.00006 3.66393 + 92 C 3 f(C3) Ryd( 4f) 0.00004 3.83146 + 93 C 3 f(S3) Ryd( 4f) 0.00005 3.91078 + + 94 C 4 S Cor( 1S) 0.99960 -10.02796 + 95 C 4 S Val( 2S) 0.49147 -0.22550 + 96 C 4 S Ryd( 3S) 0.00043 1.09197 + 97 C 4 S Ryd( 4S) 0.00007 1.41922 + 98 C 4 S Ryd( 5S) 0.00000 21.47307 + 99 C 4 px Val( 2p) 0.52399 -0.06849 + 100 C 4 px Ryd( 3p) 0.00171 0.91836 + 101 C 4 px Ryd( 4p) 0.00018 2.08851 + 102 C 4 py Val( 2p) 0.56947 -0.07427 + 103 C 4 py Ryd( 3p) 0.00198 1.05444 + 104 C 4 py Ryd( 4p) 0.00010 1.99116 + 105 C 4 pz Val( 2p) 0.53935 -0.10119 + 106 C 4 pz Ryd( 3p) 0.00124 0.81795 + 107 C 4 pz Ryd( 4p) 0.00018 1.56929 + 108 C 4 dxy Ryd( 3d) 0.00079 1.67728 + 109 C 4 dxy Ryd( 4d) 0.00019 3.18665 + 110 C 4 dxz Ryd( 3d) 0.00047 1.64443 + 111 C 4 dxz Ryd( 4d) 0.00010 3.12382 + 112 C 4 dyz Ryd( 3d) 0.00030 1.65945 + 113 C 4 dyz Ryd( 4d) 0.00020 3.04073 + 114 C 4 dx2y2 Ryd( 3d) 0.00041 1.81720 + 115 C 4 dx2y2 Ryd( 4d) 0.00025 3.25245 + 116 C 4 dz2 Ryd( 3d) 0.00026 1.51438 + 117 C 4 dz2 Ryd( 4d) 0.00007 2.90050 + 118 C 4 f(0) Ryd( 4f) 0.00007 3.50102 + 119 C 4 f(C1) Ryd( 4f) 0.00008 3.56524 + 120 C 4 f(S1) Ryd( 4f) 0.00005 3.32272 + 121 C 4 f(C2) Ryd( 4f) 0.00007 3.75040 + 122 C 4 f(S2) Ryd( 4f) 0.00007 3.64387 + 123 C 4 f(C3) Ryd( 4f) 0.00003 3.80779 + 124 C 4 f(S3) Ryd( 4f) 0.00003 3.90406 + + 125 C 5 S Cor( 1S) 0.99959 -10.02488 + 126 C 5 S Val( 2S) 0.48662 -0.21751 + 127 C 5 S Ryd( 3S) 0.00044 1.09640 + 128 C 5 S Ryd( 4S) 0.00006 1.40072 + 129 C 5 S Ryd( 5S) 0.00000 21.44292 + 130 C 5 px Val( 2p) 0.54059 -0.06605 + 131 C 5 px Ryd( 3p) 0.00195 1.02100 + 132 C 5 px Ryd( 4p) 0.00012 1.99512 + 133 C 5 py Val( 2p) 0.53131 -0.06619 + 134 C 5 py Ryd( 3p) 0.00187 0.99163 + 135 C 5 py Ryd( 4p) 0.00013 1.99527 + 136 C 5 pz Val( 2p) 0.46268 -0.08606 + 137 C 5 pz Ryd( 3p) 0.00092 0.76617 + 138 C 5 pz Ryd( 4p) 0.00015 1.59399 + 139 C 5 dxy Ryd( 3d) 0.00040 1.76983 + 140 C 5 dxy Ryd( 4d) 0.00035 3.32851 + 141 C 5 dxz Ryd( 3d) 0.00048 1.53078 + 142 C 5 dxz Ryd( 4d) 0.00010 3.15290 + 143 C 5 dyz Ryd( 3d) 0.00047 1.56719 + 144 C 5 dyz Ryd( 4d) 0.00010 3.20128 + 145 C 5 dx2y2 Ryd( 3d) 0.00073 1.55056 + 146 C 5 dx2y2 Ryd( 4d) 0.00020 3.14225 + 147 C 5 dz2 Ryd( 3d) 0.00015 1.49966 + 148 C 5 dz2 Ryd( 4d) 0.00016 3.03256 + 149 C 5 f(0) Ryd( 4f) 0.00004 3.49386 + 150 C 5 f(C1) Ryd( 4f) 0.00007 3.51269 + 151 C 5 f(S1) Ryd( 4f) 0.00008 3.51106 + 152 C 5 f(C2) Ryd( 4f) 0.00010 3.84011 + 153 C 5 f(S2) Ryd( 4f) 0.00006 3.55988 + 154 C 5 f(C3) Ryd( 4f) 0.00003 3.73455 + 155 C 5 f(S3) Ryd( 4f) 0.00003 3.84129 + + 156 C 6 S Cor( 1S) 0.99960 -10.02719 + 157 C 6 S Val( 2S) 0.49221 -0.22590 + 158 C 6 S Ryd( 3S) 0.00043 1.10678 + 159 C 6 S Ryd( 4S) 0.00005 1.48392 + 160 C 6 S Ryd( 5S) 0.00000 21.37741 + 161 C 6 px Val( 2p) 0.56524 -0.07185 + 162 C 6 px Ryd( 3p) 0.00201 1.06949 + 163 C 6 px Ryd( 4p) 0.00011 1.96973 + 164 C 6 py Val( 2p) 0.52765 -0.06912 + 165 C 6 py Ryd( 3p) 0.00172 0.94749 + 166 C 6 py Ryd( 4p) 0.00018 2.01924 + 167 C 6 pz Val( 2p) 0.54100 -0.10132 + 168 C 6 pz Ryd( 3p) 0.00124 0.84801 + 169 C 6 pz Ryd( 4p) 0.00018 1.52135 + 170 C 6 dxy Ryd( 3d) 0.00070 1.60959 + 171 C 6 dxy Ryd( 4d) 0.00023 3.35506 + 172 C 6 dxz Ryd( 3d) 0.00029 1.51975 + 173 C 6 dxz Ryd( 4d) 0.00021 3.17094 + 174 C 6 dyz Ryd( 3d) 0.00048 1.50341 + 175 C 6 dyz Ryd( 4d) 0.00013 3.22748 + 176 C 6 dx2y2 Ryd( 3d) 0.00054 1.63743 + 177 C 6 dx2y2 Ryd( 4d) 0.00028 3.33194 + 178 C 6 dz2 Ryd( 3d) 0.00026 1.37225 + 179 C 6 dz2 Ryd( 4d) 0.00008 3.04313 + 180 C 6 f(0) Ryd( 4f) 0.00008 3.49258 + 181 C 6 f(C1) Ryd( 4f) 0.00005 3.34357 + 182 C 6 f(S1) Ryd( 4f) 0.00007 3.53360 + 183 C 6 f(C2) Ryd( 4f) 0.00005 3.76237 + 184 C 6 f(S2) Ryd( 4f) 0.00007 3.62772 + 185 C 6 f(C3) Ryd( 4f) 0.00003 3.82053 + 186 C 6 f(S3) Ryd( 4f) 0.00004 3.90172 + + 187 C 7 S Cor( 1S) 0.99954 -10.02349 + 188 C 7 S Val( 2S) 0.48121 -0.20865 + 189 C 7 S Ryd( 3S) 0.00043 1.26947 + 190 C 7 S Ryd( 4S) 0.00006 1.43780 + 191 C 7 S Ryd( 5S) 0.00000 21.38894 + 192 C 7 px Val( 2p) 0.49719 -0.05988 + 193 C 7 px Ryd( 3p) 0.00139 0.95750 + 194 C 7 px Ryd( 4p) 0.00020 2.22274 + 195 C 7 py Val( 2p) 0.55119 -0.06768 + 196 C 7 py Ryd( 3p) 0.00200 1.08571 + 197 C 7 py Ryd( 4p) 0.00011 2.11537 + 198 C 7 pz Val( 2p) 0.47600 -0.08621 + 199 C 7 pz Ryd( 3p) 0.00102 0.81612 + 200 C 7 pz Ryd( 4p) 0.00017 1.64559 + 201 C 7 dxy Ryd( 3d) 0.00075 1.59663 + 202 C 7 dxy Ryd( 4d) 0.00016 3.33158 + 203 C 7 dxz Ryd( 3d) 0.00039 1.53537 + 204 C 7 dxz Ryd( 4d) 0.00014 3.25933 + 205 C 7 dyz Ryd( 3d) 0.00026 1.57246 + 206 C 7 dyz Ryd( 4d) 0.00020 3.16438 + 207 C 7 dx2y2 Ryd( 3d) 0.00048 1.68434 + 208 C 7 dx2y2 Ryd( 4d) 0.00034 3.35651 + 209 C 7 dz2 Ryd( 3d) 0.00028 1.41641 + 210 C 7 dz2 Ryd( 4d) 0.00006 3.06697 + 211 C 7 f(0) Ryd( 4f) 0.00009 3.52129 + 212 C 7 f(C1) Ryd( 4f) 0.00008 3.57415 + 213 C 7 f(S1) Ryd( 4f) 0.00005 3.35162 + 214 C 7 f(C2) Ryd( 4f) 0.00006 3.79414 + 215 C 7 f(S2) Ryd( 4f) 0.00007 3.64211 + 216 C 7 f(C3) Ryd( 4f) 0.00003 3.84238 + 217 C 7 f(S3) Ryd( 4f) 0.00004 3.92105 + + 218 C 8 S Cor( 1S) 0.99947 -10.03922 + 219 C 8 S Val( 2S) 0.47720 -0.21516 + 220 C 8 S Ryd( 3S) 0.00052 1.40073 + 221 C 8 S Ryd( 4S) 0.00007 1.49425 + 222 C 8 S Ryd( 5S) 0.00000 21.32097 + 223 C 8 px Val( 2p) 0.56311 -0.09531 + 224 C 8 px Ryd( 3p) 0.00300 1.22124 + 225 C 8 px Ryd( 4p) 0.00014 2.30089 + 226 C 8 py Val( 2p) 0.54806 -0.09501 + 227 C 8 py Ryd( 3p) 0.00167 0.97761 + 228 C 8 py Ryd( 4p) 0.00015 2.13443 + 229 C 8 pz Val( 2p) 0.55403 -0.10138 + 230 C 8 pz Ryd( 3p) 0.00071 0.85401 + 231 C 8 pz Ryd( 4p) 0.00022 1.99325 + 232 C 8 dxy Ryd( 3d) 0.00086 1.65053 + 233 C 8 dxy Ryd( 4d) 0.00022 3.45567 + 234 C 8 dxz Ryd( 3d) 0.00060 1.53952 + 235 C 8 dxz Ryd( 4d) 0.00011 3.33360 + 236 C 8 dyz Ryd( 3d) 0.00034 1.77480 + 237 C 8 dyz Ryd( 4d) 0.00013 3.51814 + 238 C 8 dx2y2 Ryd( 3d) 0.00065 1.70208 + 239 C 8 dx2y2 Ryd( 4d) 0.00030 3.49289 + 240 C 8 dz2 Ryd( 3d) 0.00022 1.52392 + 241 C 8 dz2 Ryd( 4d) 0.00020 3.23903 + 242 C 8 f(0) Ryd( 4f) 0.00005 3.59475 + 243 C 8 f(C1) Ryd( 4f) 0.00004 3.67381 + 244 C 8 f(S1) Ryd( 4f) 0.00011 3.56141 + 245 C 8 f(C2) Ryd( 4f) 0.00008 3.82740 + 246 C 8 f(S2) Ryd( 4f) 0.00007 3.90209 + 247 C 8 f(C3) Ryd( 4f) 0.00003 3.90604 + 248 C 8 f(S3) Ryd( 4f) 0.00004 3.92169 + + 249 C 9 S Cor( 1S) 0.99953 -10.02568 + 250 C 9 S Val( 2S) 0.48028 -0.20872 + 251 C 9 S Ryd( 4S) 0.00051 1.49580 + 252 C 9 S Ryd( 3S) 0.00008 1.33578 + 253 C 9 S Ryd( 5S) 0.00000 21.42511 + 254 C 9 px Val( 2p) 0.54146 -0.05803 + 255 C 9 px Ryd( 3p) 0.00137 1.21488 + 256 C 9 px Ryd( 4p) 0.00016 2.17022 + 257 C 9 py Val( 2p) 0.49350 -0.07478 + 258 C 9 py Ryd( 3p) 0.00123 0.90142 + 259 C 9 py Ryd( 4p) 0.00018 1.89343 + 260 C 9 pz Val( 2p) 0.48634 -0.08118 + 261 C 9 pz Ryd( 3p) 0.00119 0.89833 + 262 C 9 pz Ryd( 4p) 0.00021 1.66636 + 263 C 9 dxy Ryd( 3d) 0.00036 1.74837 + 264 C 9 dxy Ryd( 4d) 0.00023 3.36861 + 265 C 9 dxz Ryd( 3d) 0.00042 1.66883 + 266 C 9 dxz Ryd( 4d) 0.00020 3.22699 + 267 C 9 dyz Ryd( 3d) 0.00056 1.66503 + 268 C 9 dyz Ryd( 4d) 0.00007 3.32652 + 269 C 9 dx2y2 Ryd( 3d) 0.00084 1.62014 + 270 C 9 dx2y2 Ryd( 4d) 0.00010 3.28432 + 271 C 9 dz2 Ryd( 3d) 0.00026 1.47512 + 272 C 9 dz2 Ryd( 4d) 0.00008 3.00998 + 273 C 9 f(0) Ryd( 4f) 0.00004 3.55235 + 274 C 9 f(C1) Ryd( 4f) 0.00003 3.56576 + 275 C 9 f(S1) Ryd( 4f) 0.00009 3.50814 + 276 C 9 f(C2) Ryd( 4f) 0.00007 3.70210 + 277 C 9 f(S2) Ryd( 4f) 0.00008 3.82206 + 278 C 9 f(C3) Ryd( 4f) 0.00003 3.82229 + 279 C 9 f(S3) Ryd( 4f) 0.00005 3.81009 + + 280 C 10 S Cor( 1S) 0.99955 -10.02888 + 281 C 10 S Val( 2S) 0.48905 -0.21929 + 282 C 10 S Ryd( 4S) 0.00047 1.46596 + 283 C 10 S Ryd( 3S) 0.00007 1.38304 + 284 C 10 S Ryd( 5S) 0.00000 21.41055 + 285 C 10 px Val( 2p) 0.52566 -0.05885 + 286 C 10 px Ryd( 3p) 0.00135 1.11378 + 287 C 10 px Ryd( 4p) 0.00007 2.40019 + 288 C 10 py Val( 2p) 0.55785 -0.08835 + 289 C 10 py Ryd( 3p) 0.00151 0.96678 + 290 C 10 py Ryd( 4p) 0.00025 1.68084 + 291 C 10 pz Val( 2p) 0.54538 -0.09347 + 292 C 10 pz Ryd( 3p) 0.00121 0.87884 + 293 C 10 pz Ryd( 4p) 0.00029 1.70373 + 294 C 10 dxy Ryd( 3d) 0.00077 1.63523 + 295 C 10 dxy Ryd( 4d) 0.00013 3.23323 + 296 C 10 dxz Ryd( 3d) 0.00064 1.61243 + 297 C 10 dxz Ryd( 4d) 0.00014 3.23797 + 298 C 10 dyz Ryd( 3d) 0.00054 1.74414 + 299 C 10 dyz Ryd( 4d) 0.00009 3.29858 + 300 C 10 dx2y2 Ryd( 3d) 0.00043 1.80519 + 301 C 10 dx2y2 Ryd( 4d) 0.00019 3.41536 + 302 C 10 dz2 Ryd( 3d) 0.00029 1.51550 + 303 C 10 dz2 Ryd( 4d) 0.00007 3.00331 + 304 C 10 f(0) Ryd( 4f) 0.00005 3.55962 + 305 C 10 f(C1) Ryd( 4f) 0.00005 3.64539 + 306 C 10 f(S1) Ryd( 4f) 0.00009 3.39249 + 307 C 10 f(C2) Ryd( 4f) 0.00009 3.72417 + 308 C 10 f(S2) Ryd( 4f) 0.00007 3.77397 + 309 C 10 f(C3) Ryd( 4f) 0.00003 3.82734 + 310 C 10 f(S3) Ryd( 4f) 0.00005 3.82115 + + 311 C 11 S Cor( 1S) 0.99952 -10.03009 + 312 C 11 S Val( 2S) 0.45154 -0.18363 + 313 C 11 S Ryd( 3S) 0.00034 1.48044 + 314 C 11 S Ryd( 4S) 0.00007 1.68382 + 315 C 11 S Ryd( 5S) 0.00000 21.25401 + 316 C 11 px Val( 2p) 0.52012 -0.05025 + 317 C 11 px Ryd( 3p) 0.00283 1.23545 + 318 C 11 px Ryd( 4p) 0.00021 1.83888 + 319 C 11 py Val( 2p) 0.49293 -0.07350 + 320 C 11 py Ryd( 3p) 0.00215 1.00917 + 321 C 11 py Ryd( 4p) 0.00020 1.46182 + 322 C 11 pz Val( 2p) 0.47954 -0.08040 + 323 C 11 pz Ryd( 3p) 0.00082 0.88344 + 324 C 11 pz Ryd( 4p) 0.00019 1.36378 + 325 C 11 dxy Ryd( 3d) 0.00053 1.86685 + 326 C 11 dxy Ryd( 4d) 0.00028 3.55690 + 327 C 11 dxz Ryd( 3d) 0.00035 1.60098 + 328 C 11 dxz Ryd( 4d) 0.00019 3.48471 + 329 C 11 dyz Ryd( 3d) 0.00033 1.73544 + 330 C 11 dyz Ryd( 4d) 0.00012 3.53193 + 331 C 11 dx2y2 Ryd( 3d) 0.00041 2.07507 + 332 C 11 dx2y2 Ryd( 4d) 0.00031 3.58139 + 333 C 11 dz2 Ryd( 3d) 0.00016 1.48248 + 334 C 11 dz2 Ryd( 4d) 0.00024 3.48189 + 335 C 11 f(0) Ryd( 4f) 0.00002 3.68990 + 336 C 11 f(C1) Ryd( 4f) 0.00003 3.80141 + 337 C 11 f(S1) Ryd( 4f) 0.00005 3.61947 + 338 C 11 f(C2) Ryd( 4f) 0.00005 3.90552 + 339 C 11 f(S2) Ryd( 4f) 0.00004 3.99205 + 340 C 11 f(C3) Ryd( 4f) 0.00004 4.06615 + 341 C 11 f(S3) Ryd( 4f) 0.00005 4.06127 + + 342 C 12 S Cor( 1S) 0.99953 -10.03096 + 343 C 12 S Val( 2S) 0.45561 -0.18995 + 344 C 12 S Ryd( 3S) 0.00039 1.45833 + 345 C 12 S Ryd( 4S) 0.00005 1.70549 + 346 C 12 S Ryd( 5S) 0.00000 21.28840 + 347 C 12 px Val( 2p) 0.52560 -0.05265 + 348 C 12 px Ryd( 3p) 0.00322 1.19270 + 349 C 12 px Ryd( 4p) 0.00023 1.85318 + 350 C 12 py Val( 2p) 0.53569 -0.06379 + 351 C 12 py Ryd( 3p) 0.00182 1.07953 + 352 C 12 py Ryd( 4p) 0.00029 1.51400 + 353 C 12 pz Val( 2p) 0.50596 -0.10747 + 354 C 12 pz Ryd( 3p) 0.00128 0.75445 + 355 C 12 pz Ryd( 4p) 0.00005 1.30204 + 356 C 12 dxy Ryd( 3d) 0.00075 2.20383 + 357 C 12 dxy Ryd( 4d) 0.00029 3.50545 + 358 C 12 dxz Ryd( 3d) 0.00016 1.30663 + 359 C 12 dxz Ryd( 4d) 0.00013 3.39989 + 360 C 12 dyz Ryd( 3d) 0.00006 1.28393 + 361 C 12 dyz Ryd( 4d) 0.00019 3.38235 + 362 C 12 dx2y2 Ryd( 3d) 0.00075 2.28316 + 363 C 12 dx2y2 Ryd( 4d) 0.00034 3.51632 + 364 C 12 dz2 Ryd( 3d) 0.00027 1.72735 + 365 C 12 dz2 Ryd( 4d) 0.00012 3.54702 + 366 C 12 f(0) Ryd( 4f) 0.00007 3.58419 + 367 C 12 f(C1) Ryd( 4f) 0.00005 3.72886 + 368 C 12 f(S1) Ryd( 4f) 0.00004 3.64961 + 369 C 12 f(C2) Ryd( 4f) 0.00001 3.67646 + 370 C 12 f(S2) Ryd( 4f) 0.00002 3.72201 + 371 C 12 f(C3) Ryd( 4f) 0.00004 4.37417 + 372 C 12 f(S3) Ryd( 4f) 0.00004 4.35929 + + 373 C 13 S Cor( 1S) 0.99956 -10.02573 + 374 C 13 S Val( 2S) 0.48676 -0.21601 + 375 C 13 S Ryd( 3S) 0.00049 1.35103 + 376 C 13 S Ryd( 4S) 0.00007 1.49478 + 377 C 13 S Ryd( 5S) 0.00000 21.30310 + 378 C 13 px Val( 2p) 0.52342 -0.05671 + 379 C 13 px Ryd( 3p) 0.00144 1.06325 + 380 C 13 px Ryd( 4p) 0.00011 2.49326 + 381 C 13 py Val( 2p) 0.57226 -0.06071 + 382 C 13 py Ryd( 3p) 0.00224 1.08437 + 383 C 13 py Ryd( 4p) 0.00011 2.45073 + 384 C 13 pz Val( 2p) 0.49663 -0.11034 + 385 C 13 pz Ryd( 3p) 0.00071 0.63755 + 386 C 13 pz Ryd( 4p) 0.00018 1.47725 + 387 C 13 dxy Ryd( 3d) 0.00122 1.61352 + 388 C 13 dxy Ryd( 4d) 0.00029 3.42219 + 389 C 13 dxz Ryd( 3d) 0.00013 1.43704 + 390 C 13 dxz Ryd( 4d) 0.00013 3.03854 + 391 C 13 dyz Ryd( 3d) 0.00021 1.37168 + 392 C 13 dyz Ryd( 4d) 0.00006 2.92259 + 393 C 13 dx2y2 Ryd( 3d) 0.00056 1.95119 + 394 C 13 dx2y2 Ryd( 4d) 0.00034 3.58545 + 395 C 13 dz2 Ryd( 3d) 0.00047 1.55132 + 396 C 13 dz2 Ryd( 4d) 0.00003 3.28432 + 397 C 13 f(0) Ryd( 4f) 0.00015 3.38438 + 398 C 13 f(C1) Ryd( 4f) 0.00007 3.59805 + 399 C 13 f(S1) Ryd( 4f) 0.00012 3.44253 + 400 C 13 f(C2) Ryd( 4f) 0.00002 3.48039 + 401 C 13 f(S2) Ryd( 4f) 0.00002 3.52481 + 402 C 13 f(C3) Ryd( 4f) 0.00005 4.11948 + 403 C 13 f(S3) Ryd( 4f) 0.00006 4.18374 + + 404 C 14 S Cor( 1S) 0.99960 -10.02553 + 405 C 14 S Val( 2S) 0.48925 -0.22148 + 406 C 14 S Ryd( 3S) 0.00047 1.08235 + 407 C 14 S Ryd( 4S) 0.00006 1.37290 + 408 C 14 S Ryd( 5S) 0.00000 21.49562 + 409 C 14 px Val( 2p) 0.55100 -0.05880 + 410 C 14 px Ryd( 3p) 0.00211 1.04463 + 411 C 14 px Ryd( 4p) 0.00013 2.15323 + 412 C 14 py Val( 2p) 0.55101 -0.06160 + 413 C 14 py Ryd( 3p) 0.00217 1.04157 + 414 C 14 py Ryd( 4p) 0.00010 2.16026 + 415 C 14 pz Val( 2p) 0.50312 -0.11203 + 416 C 14 pz Ryd( 3p) 0.00076 0.67087 + 417 C 14 pz Ryd( 4p) 0.00019 1.33798 + 418 C 14 dxy Ryd( 3d) 0.00059 1.88765 + 419 C 14 dxy Ryd( 4d) 0.00041 3.57736 + 420 C 14 dxz Ryd( 3d) 0.00013 1.36563 + 421 C 14 dxz Ryd( 4d) 0.00011 2.93173 + 422 C 14 dyz Ryd( 3d) 0.00015 1.37634 + 423 C 14 dyz Ryd( 4d) 0.00009 2.95602 + 424 C 14 dx2y2 Ryd( 3d) 0.00111 1.62839 + 425 C 14 dx2y2 Ryd( 4d) 0.00026 3.34040 + 426 C 14 dz2 Ryd( 3d) 0.00038 1.52972 + 427 C 14 dz2 Ryd( 4d) 0.00004 3.23678 + 428 C 14 f(0) Ryd( 4f) 0.00013 3.36982 + 429 C 14 f(C1) Ryd( 4f) 0.00008 3.52882 + 430 C 14 f(S1) Ryd( 4f) 0.00009 3.46497 + 431 C 14 f(C2) Ryd( 4f) 0.00001 3.53156 + 432 C 14 f(S2) Ryd( 4f) 0.00002 3.40552 + 433 C 14 f(C3) Ryd( 4f) 0.00004 4.12945 + 434 C 14 f(S3) Ryd( 4f) 0.00004 4.11969 + + 435 C 15 S Cor( 1S) 0.99959 -10.02324 + 436 C 15 S Val( 2S) 0.48861 -0.21963 + 437 C 15 S Ryd( 3S) 0.00046 1.09201 + 438 C 15 S Ryd( 4S) 0.00006 1.38533 + 439 C 15 S Ryd( 5S) 0.00000 21.48795 + 440 C 15 px Val( 2p) 0.57884 -0.06172 + 441 C 15 px Ryd( 3p) 0.00240 1.12404 + 442 C 15 px Ryd( 4p) 0.00009 2.09925 + 443 C 15 py Val( 2p) 0.52641 -0.05849 + 444 C 15 py Ryd( 3p) 0.00191 0.95139 + 445 C 15 py Ryd( 4p) 0.00016 2.23902 + 446 C 15 pz Val( 2p) 0.49504 -0.11015 + 447 C 15 pz Ryd( 3p) 0.00080 0.64927 + 448 C 15 pz Ryd( 4p) 0.00022 1.34328 + 449 C 15 dxy Ryd( 3d) 0.00090 1.77948 + 450 C 15 dxy Ryd( 4d) 0.00030 3.31557 + 451 C 15 dxz Ryd( 3d) 0.00019 1.37021 + 452 C 15 dxz Ryd( 4d) 0.00007 2.77695 + 453 C 15 dyz Ryd( 3d) 0.00012 1.50688 + 454 C 15 dyz Ryd( 4d) 0.00011 2.96079 + 455 C 15 dx2y2 Ryd( 3d) 0.00066 1.89737 + 456 C 15 dx2y2 Ryd( 4d) 0.00036 3.42897 + 457 C 15 dz2 Ryd( 3d) 0.00038 1.60243 + 458 C 15 dz2 Ryd( 4d) 0.00006 3.17472 + 459 C 15 f(0) Ryd( 4f) 0.00011 3.35785 + 460 C 15 f(C1) Ryd( 4f) 0.00010 3.47156 + 461 C 15 f(S1) Ryd( 4f) 0.00007 3.54974 + 462 C 15 f(C2) Ryd( 4f) 0.00001 3.41425 + 463 C 15 f(S2) Ryd( 4f) 0.00002 3.50941 + 464 C 15 f(C3) Ryd( 4f) 0.00004 4.11383 + 465 C 15 f(S3) Ryd( 4f) 0.00004 4.11493 + + 466 C 16 S Cor( 1S) 0.99960 -10.02562 + 467 C 16 S Val( 2S) 0.48922 -0.22156 + 468 C 16 S Ryd( 3S) 0.00047 1.07940 + 469 C 16 S Ryd( 4S) 0.00006 1.37830 + 470 C 16 S Ryd( 5S) 0.00000 21.49638 + 471 C 16 px Val( 2p) 0.52626 -0.05633 + 472 C 16 px Ryd( 3p) 0.00193 0.96291 + 473 C 16 px Ryd( 4p) 0.00015 2.25231 + 474 C 16 py Val( 2p) 0.57644 -0.06435 + 475 C 16 py Ryd( 3p) 0.00235 1.12273 + 476 C 16 py Ryd( 4p) 0.00009 2.06086 + 477 C 16 pz Val( 2p) 0.50263 -0.11209 + 478 C 16 pz Ryd( 3p) 0.00075 0.66766 + 479 C 16 pz Ryd( 4p) 0.00019 1.34085 + 480 C 16 dxy Ryd( 3d) 0.00095 1.71350 + 481 C 16 dxy Ryd( 4d) 0.00029 3.39723 + 482 C 16 dxz Ryd( 3d) 0.00010 1.42120 + 483 C 16 dxz Ryd( 4d) 0.00012 2.99105 + 484 C 16 dyz Ryd( 3d) 0.00019 1.32937 + 485 C 16 dyz Ryd( 4d) 0.00008 2.88850 + 486 C 16 dx2y2 Ryd( 3d) 0.00075 1.80852 + 487 C 16 dx2y2 Ryd( 4d) 0.00037 3.50955 + 488 C 16 dz2 Ryd( 3d) 0.00037 1.53654 + 489 C 16 dz2 Ryd( 4d) 0.00005 3.23346 + 490 C 16 f(0) Ryd( 4f) 0.00013 3.36485 + 491 C 16 f(C1) Ryd( 4f) 0.00006 3.59393 + 492 C 16 f(S1) Ryd( 4f) 0.00010 3.41136 + 493 C 16 f(C2) Ryd( 4f) 0.00002 3.42775 + 494 C 16 f(S2) Ryd( 4f) 0.00001 3.50599 + 495 C 16 f(C3) Ryd( 4f) 0.00004 4.11794 + 496 C 16 f(S3) Ryd( 4f) 0.00004 4.12663 + + 497 C 17 S Cor( 1S) 0.99956 -10.02590 + 498 C 17 S Val( 2S) 0.48668 -0.21614 + 499 C 17 S Ryd( 3S) 0.00049 1.35677 + 500 C 17 S Ryd( 4S) 0.00007 1.48108 + 501 C 17 S Ryd( 5S) 0.00000 21.31907 + 502 C 17 px Val( 2p) 0.55154 -0.06098 + 503 C 17 px Ryd( 3p) 0.00180 1.14466 + 504 C 17 px Ryd( 4p) 0.00008 2.30956 + 505 C 17 py Val( 2p) 0.54358 -0.05682 + 506 C 17 py Ryd( 3p) 0.00187 1.00570 + 507 C 17 py Ryd( 4p) 0.00013 2.63584 + 508 C 17 pz Val( 2p) 0.49746 -0.11062 + 509 C 17 pz Ryd( 3p) 0.00071 0.64420 + 510 C 17 pz Ryd( 4p) 0.00018 1.46036 + 511 C 17 dxy Ryd( 3d) 0.00064 1.94662 + 512 C 17 dxy Ryd( 4d) 0.00041 3.62331 + 513 C 17 dxz Ryd( 3d) 0.00011 1.38958 + 514 C 17 dxz Ryd( 4d) 0.00012 2.96415 + 515 C 17 dyz Ryd( 3d) 0.00020 1.41996 + 516 C 17 dyz Ryd( 4d) 0.00007 2.99756 + 517 C 17 dx2y2 Ryd( 3d) 0.00115 1.61083 + 518 C 17 dx2y2 Ryd( 4d) 0.00022 3.39235 + 519 C 17 dz2 Ryd( 3d) 0.00048 1.54362 + 520 C 17 dz2 Ryd( 4d) 0.00003 3.28592 + 521 C 17 f(0) Ryd( 4f) 0.00015 3.38672 + 522 C 17 f(C1) Ryd( 4f) 0.00007 3.50620 + 523 C 17 f(S1) Ryd( 4f) 0.00010 3.52482 + 524 C 17 f(C2) Ryd( 4f) 0.00001 3.53385 + 525 C 17 f(S2) Ryd( 4f) 0.00003 3.47221 + 526 C 17 f(C3) Ryd( 4f) 0.00006 4.18653 + 527 C 17 f(S3) Ryd( 4f) 0.00005 4.12118 + + 528 C 18 S Cor( 1S) 0.99957 -10.02803 + 529 C 18 S Val( 2S) 0.49005 -0.22021 + 530 C 18 S Ryd( 3S) 0.00042 1.32551 + 531 C 18 S Ryd( 4S) 0.00006 1.63897 + 532 C 18 S Ryd( 5S) 0.00000 21.25034 + 533 C 18 px Val( 2p) 0.55063 -0.06237 + 534 C 18 px Ryd( 3p) 0.00175 1.16121 + 535 C 18 px Ryd( 4p) 0.00009 2.30257 + 536 C 18 py Val( 2p) 0.53584 -0.08349 + 537 C 18 py Ryd( 3p) 0.00137 0.86422 + 538 C 18 py Ryd( 4p) 0.00017 2.18040 + 539 C 18 pz Val( 2p) 0.54311 -0.09290 + 540 C 18 pz Ryd( 3p) 0.00124 0.83113 + 541 C 18 pz Ryd( 4p) 0.00018 1.95048 + 542 C 18 dxy Ryd( 3d) 0.00042 1.73402 + 543 C 18 dxy Ryd( 4d) 0.00026 3.40783 + 544 C 18 dxz Ryd( 3d) 0.00035 1.62486 + 545 C 18 dxz Ryd( 4d) 0.00026 3.25497 + 546 C 18 dyz Ryd( 3d) 0.00070 1.57029 + 547 C 18 dyz Ryd( 4d) 0.00007 3.36157 + 548 C 18 dx2y2 Ryd( 3d) 0.00077 1.59573 + 549 C 18 dx2y2 Ryd( 4d) 0.00016 3.30169 + 550 C 18 dz2 Ryd( 3d) 0.00031 1.44737 + 551 C 18 dz2 Ryd( 4d) 0.00006 3.06470 + 552 C 18 f(0) Ryd( 4f) 0.00007 3.55485 + 553 C 18 f(C1) Ryd( 4f) 0.00002 3.57714 + 554 C 18 f(S1) Ryd( 4f) 0.00014 3.47229 + 555 C 18 f(C2) Ryd( 4f) 0.00008 3.67642 + 556 C 18 f(S2) Ryd( 4f) 0.00008 3.80447 + 557 C 18 f(C3) Ryd( 4f) 0.00005 3.84177 + 558 C 18 f(S3) Ryd( 4f) 0.00003 3.83614 + + 559 C 19 S Cor( 1S) 0.99954 -10.02414 + 560 C 19 S Val( 2S) 0.48051 -0.20773 + 561 C 19 S Ryd( 3S) 0.00038 1.28987 + 562 C 19 S Ryd( 4S) 0.00005 1.38314 + 563 C 19 S Ryd( 5S) 0.00000 21.48440 + 564 C 19 px Val( 2p) 0.51730 -0.05332 + 565 C 19 px Ryd( 3p) 0.00159 1.06762 + 566 C 19 px Ryd( 4p) 0.00017 2.40691 + 567 C 19 py Val( 2p) 0.51482 -0.07692 + 568 C 19 py Ryd( 3p) 0.00155 0.92636 + 569 C 19 py Ryd( 4p) 0.00015 1.93186 + 570 C 19 pz Val( 2p) 0.49137 -0.08229 + 571 C 19 pz Ryd( 3p) 0.00121 0.85340 + 572 C 19 pz Ryd( 4p) 0.00016 1.79920 + 573 C 19 dxy Ryd( 3d) 0.00069 1.56012 + 574 C 19 dxy Ryd( 4d) 0.00022 3.26303 + 575 C 19 dxz Ryd( 3d) 0.00045 1.55743 + 576 C 19 dxz Ryd( 4d) 0.00020 3.24735 + 577 C 19 dyz Ryd( 3d) 0.00035 1.64313 + 578 C 19 dyz Ryd( 4d) 0.00015 3.30836 + 579 C 19 dx2y2 Ryd( 3d) 0.00048 1.73018 + 580 C 19 dx2y2 Ryd( 4d) 0.00021 3.44391 + 581 C 19 dz2 Ryd( 3d) 0.00027 1.42314 + 582 C 19 dz2 Ryd( 4d) 0.00007 3.06072 + 583 C 19 f(0) Ryd( 4f) 0.00007 3.52144 + 584 C 19 f(C1) Ryd( 4f) 0.00004 3.66491 + 585 C 19 f(S1) Ryd( 4f) 0.00008 3.38086 + 586 C 19 f(C2) Ryd( 4f) 0.00009 3.71876 + 587 C 19 f(S2) Ryd( 4f) 0.00005 3.78476 + 588 C 19 f(C3) Ryd( 4f) 0.00004 3.82691 + 589 C 19 f(S3) Ryd( 4f) 0.00004 3.85227 + + 590 H 20 S Val( 1S) 0.39342 0.03276 + 591 H 20 S Ryd( 2S) 0.00053 0.63107 + 592 H 20 S Ryd( 3S) 0.00011 2.26836 + 593 H 20 px Ryd( 2p) 0.00011 2.87608 + 594 H 20 py Ryd( 2p) 0.00005 2.66240 + 595 H 20 pz Ryd( 2p) 0.00009 2.48637 + + 596 H 21 S Val( 1S) 0.39223 0.03017 + 597 H 21 S Ryd( 2S) 0.00021 1.08235 + 598 H 21 S Ryd( 3S) 0.00009 1.72591 + 599 H 21 px Ryd( 2p) 0.00005 2.64607 + 600 H 21 py Ryd( 2p) 0.00019 2.84746 + 601 H 21 pz Ryd( 2p) 0.00010 2.41562 + + 602 H 22 S Val( 1S) 0.39753 0.02912 + 603 H 22 S Ryd( 2S) 0.00018 1.00450 + 604 H 22 S Ryd( 3S) 0.00009 1.74017 + 605 H 22 px Ryd( 2p) 0.00016 2.80234 + 606 H 22 py Ryd( 2p) 0.00013 2.75594 + 607 H 22 pz Ryd( 2p) 0.00005 2.35192 + + 608 H 23 S Val( 1S) 0.39357 0.03063 + 609 H 23 S Ryd( 2S) 0.00017 1.02055 + 610 H 23 S Ryd( 3S) 0.00010 1.71663 + 611 H 23 px Ryd( 2p) 0.00018 2.83985 + 612 H 23 py Ryd( 2p) 0.00006 2.64581 + 613 H 23 pz Ryd( 2p) 0.00011 2.42139 + + 614 H 24 S Val( 1S) 0.39454 0.03235 + 615 H 24 S Ryd( 2S) 0.00024 1.20154 + 616 H 24 S Ryd( 3S) 0.00010 1.64879 + 617 H 24 px Ryd( 2p) 0.00004 2.65683 + 618 H 24 py Ryd( 2p) 0.00019 2.84788 + 619 H 24 pz Ryd( 2p) 0.00010 2.43791 + + 620 H 25 S Val( 1S) 0.39268 0.03268 + 621 H 25 S Ryd( 2S) 0.00053 0.64525 + 622 H 25 S Ryd( 3S) 0.00010 2.26934 + 623 H 25 px Ryd( 2p) 0.00008 2.90177 + 624 H 25 py Ryd( 2p) 0.00007 2.59422 + 625 H 25 pz Ryd( 2p) 0.00008 2.56300 + + 626 H 26 S Val( 1S) 0.39147 0.02957 + 627 H 26 S Ryd( 2S) 0.00048 0.69189 + 628 H 26 S Ryd( 3S) 0.00009 2.25253 + 629 H 26 px Ryd( 2p) 0.00007 2.81191 + 630 H 26 py Ryd( 2p) 0.00011 2.67568 + 631 H 26 pz Ryd( 2p) 0.00010 2.54664 + + 632 H 27 S Val( 1S) 0.39391 0.03255 + 633 H 27 S Ryd( 2S) 0.00025 1.35593 + 634 H 27 S Ryd( 3S) 0.00007 1.55469 + 635 H 27 px Ryd( 2p) 0.00007 2.78998 + 636 H 27 py Ryd( 2p) 0.00022 2.98364 + 637 H 27 pz Ryd( 2p) 0.00007 2.22417 + + 638 H 28 S Val( 1S) 0.39444 0.03084 + 639 H 28 S Ryd( 2S) 0.00019 1.04841 + 640 H 28 S Ryd( 3S) 0.00009 1.69418 + 641 H 28 px Ryd( 2p) 0.00014 2.88733 + 642 H 28 py Ryd( 2p) 0.00013 2.85522 + 643 H 28 pz Ryd( 2p) 0.00006 2.18995 + + 644 H 29 S Val( 1S) 0.39529 0.03120 + 645 H 29 S Ryd( 2S) 0.00018 1.00648 + 646 H 29 S Ryd( 3S) 0.00009 1.74999 + 647 H 29 px Ryd( 2p) 0.00022 2.99828 + 648 H 29 py Ryd( 2p) 0.00005 2.74397 + 649 H 29 pz Ryd( 2p) 0.00006 2.17928 + + 650 H 30 S Val( 1S) 0.39452 0.03063 + 651 H 30 S Ryd( 2S) 0.00019 1.04809 + 652 H 30 S Ryd( 3S) 0.00009 1.69412 + 653 H 30 px Ryd( 2p) 0.00006 2.76994 + 654 H 30 py Ryd( 2p) 0.00021 2.97482 + 655 H 30 pz Ryd( 2p) 0.00006 2.18685 + + 656 H 31 S Val( 1S) 0.39426 0.03192 + 657 H 31 S Ryd( 2S) 0.00025 1.37157 + 658 H 31 S Ryd( 3S) 0.00007 1.54211 + 659 H 31 px Ryd( 2p) 0.00015 2.89094 + 660 H 31 py Ryd( 2p) 0.00014 2.87994 + 661 H 31 pz Ryd( 2p) 0.00008 2.22567 + + 662 H 32 S Val( 1S) 0.39205 0.03242 + 663 H 32 S Ryd( 2S) 0.00023 1.41154 + 664 H 32 S Ryd( 3S) 0.00007 1.50136 + 665 H 32 px Ryd( 2p) 0.00014 2.88523 + 666 H 32 py Ryd( 2p) 0.00011 2.59408 + 667 H 32 pz Ryd( 2p) 0.00012 2.53071 + + 668 H 33 S Val( 1S) 0.39398 0.03212 + 669 H 33 S Ryd( 2S) 0.00022 1.31053 + 670 H 33 S Ryd( 3S) 0.00010 1.56145 + 671 H 33 px Ryd( 2p) 0.00005 2.77698 + 672 H 33 py Ryd( 2p) 0.00015 2.67312 + 673 H 33 pz Ryd( 2p) 0.00012 2.53180 + + WARNING: Population inversion found on atom C 1 + Population inversion found on atom C 3 + Population inversion found on atom C 5 + Population inversion found on atom C 9 + Population inversion found on atom C 10 + Population inversion found on atom C 11 + Population inversion found on atom C 12 + Population inversion found on atom C 13 + Population inversion found on atom C 16 + Population inversion found on atom C 17 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 0.89618 0.99913 1.09773 0.00696 2.10382 + C 2 -0.15079 0.99947 2.14049 0.01082 3.15079 + C 3 -0.01214 0.99952 2.00360 0.00901 3.01214 + C 4 -0.13323 0.99960 2.12428 0.00935 3.13323 + C 5 -0.03000 0.99959 2.02120 0.00920 3.03000 + C 6 -0.13522 0.99960 2.12610 0.00952 3.13522 + C 7 -0.01400 0.99954 2.00560 0.00887 3.01400 + C 8 -0.15238 0.99947 2.14240 0.01051 3.15238 + C 9 -0.00955 0.99953 2.00157 0.00846 3.00955 + C 10 -0.12645 0.99955 2.11793 0.00896 3.12645 + C 11 0.04634 0.99952 1.94413 0.01001 2.95366 + C 12 -0.03307 0.99953 2.02287 0.01067 3.03307 + C 13 -0.08789 0.99956 2.07906 0.00927 3.08789 + C 14 -0.10364 0.99960 2.09439 0.00966 3.10364 + C 15 -0.09812 0.99959 2.08889 0.00963 3.09812 + C 16 -0.10381 0.99960 2.09456 0.00965 3.10381 + C 17 -0.08808 0.99956 2.07926 0.00926 3.08808 + C 18 -0.12827 0.99957 2.11961 0.00909 3.12827 + C 19 -0.01233 0.99954 2.00400 0.00879 3.01233 + H 20 0.10570 0.00000 0.39342 0.00088 0.39430 + H 21 0.10713 0.00000 0.39223 0.00064 0.39287 + H 22 0.10187 0.00000 0.39753 0.00060 0.39813 + H 23 0.10581 0.00000 0.39357 0.00062 0.39419 + H 24 0.10478 0.00000 0.39454 0.00068 0.39522 + H 25 0.10645 0.00000 0.39268 0.00087 0.39355 + H 26 0.10769 0.00000 0.39147 0.00084 0.39231 + H 27 0.10540 0.00000 0.39391 0.00069 0.39460 + H 28 0.10495 0.00000 0.39444 0.00061 0.39505 + H 29 0.10411 0.00000 0.39529 0.00060 0.39589 + H 30 0.10488 0.00000 0.39452 0.00061 0.39512 + H 31 0.10506 0.00000 0.39426 0.00069 0.39494 + H 32 0.10727 0.00000 0.39205 0.00068 0.39273 + H 33 0.10538 0.00000 0.39398 0.00064 0.39462 + ======================================================================= + * Total * 1.00000 18.99107 43.82160 0.18733 63.00000 + + Natural Population + -------------------------------------------------------- + Core 18.99107 ( 99.9530% of 19) + Valence 43.82160 ( 99.5945% of 44) + Natural Minimal Basis 62.81267 ( 99.7026% of 63) + Natural Rydberg Basis 0.18733 ( 0.2974% of 63) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.44)2p( 0.65) + C 2 [core]2S( 0.48)2p( 1.66)3p( 0.01) + C 3 [core]2S( 0.48)2p( 1.52) + C 4 [core]2S( 0.49)2p( 1.63) + C 5 [core]2S( 0.49)2p( 1.53) + C 6 [core]2S( 0.49)2p( 1.63) + C 7 [core]2S( 0.48)2p( 1.52) + C 8 [core]2S( 0.48)2p( 1.67)3p( 0.01) + C 9 [core]2S( 0.48)2p( 1.52) + C 10 [core]2S( 0.49)2p( 1.63) + C 11 [core]2S( 0.45)2p( 1.49)3p( 0.01) + C 12 [core]2S( 0.46)2p( 1.57)3p( 0.01) + C 13 [core]2S( 0.49)2p( 1.59) + C 14 [core]2S( 0.49)2p( 1.61)3p( 0.01) + C 15 [core]2S( 0.49)2p( 1.60)3p( 0.01) + C 16 [core]2S( 0.49)2p( 1.61)3p( 0.01) + C 17 [core]2S( 0.49)2p( 1.59) + C 18 [core]2S( 0.49)2p( 1.63) + C 19 [core]2S( 0.48)2p( 1.52) + H 20 1S( 0.39) + H 21 1S( 0.39) + H 22 1S( 0.40) + H 23 1S( 0.39) + H 24 1S( 0.39) + H 25 1S( 0.39) + H 26 1S( 0.39) + H 27 1S( 0.39) + H 28 1S( 0.39) + H 29 1S( 0.40) + H 30 1S( 0.39) + H 31 1S( 0.39) + H 32 1S( 0.39) + H 33 1S( 0.39) + + + NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 0.90 58.30838 4.69162 19 35 0 9 9 0 0.03 + 2(2) 0.90 58.30838 4.69162 19 35 0 9 9 0 0.03 + 3(1) 0.80 60.46402 2.53598 19 42 0 2 2 0 0.03 + 4(2) 0.80 60.15180 2.84820 19 41 0 3 3 0 0.03 + 5(3) 0.80 60.46402 2.53598 19 42 0 2 2 0 0.03 + 6(1) 0.70 60.90889 2.09111 19 44 0 0 0 0 0.03 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 18.99109 ( 99.953% of 19) + Valence Lewis 41.91780 ( 95.268% of 44) + ================== ============================ + Total Lewis 60.90889 ( 96.681% of 63) + ----------------------------------------------------- + Valence non-Lewis 1.97300 ( 3.132% of 63) + Rydberg non-Lewis 0.11811 ( 0.187% of 63) + ================== ============================ + Total non-Lewis 2.09111 ( 3.319% of 63) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (0.98901) BD ( 1) C 1 - C 2 + ( 44.07%) 0.6638* C 1 s( 47.15%)p 1.12( 52.66%)d 0.00( 0.17%) + f 0.00( 0.02%) + 0.0000 0.6867 0.0060 0.0001 0.0003 + 0.6501 -0.0202 -0.0030 0.3202 -0.0250 + 0.0014 -0.0184 -0.0027 0.0044 0.0356 + 0.0113 0.0000 -0.0007 -0.0025 -0.0002 + -0.0110 0.0026 -0.0112 -0.0069 0.0006 + -0.0081 -0.0045 -0.0002 0.0008 0.0031 + 0.0077 + ( 55.93%) 0.7479* C 2 s( 29.45%)p 2.39( 70.44%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0002 0.5426 -0.0068 -0.0045 0.0005 + -0.5900 -0.0210 0.0113 -0.5930 -0.0052 + 0.0094 0.0625 -0.0009 0.0000 0.0261 + 0.0067 0.0019 -0.0001 -0.0066 -0.0007 + 0.0037 -0.0013 -0.0149 -0.0022 -0.0005 + 0.0051 0.0063 0.0042 0.0013 0.0053 + -0.0053 + 2. (0.98877) BD ( 1) C 1 - C 8 + ( 44.05%) 0.6637* C 1 s( 47.16%)p 1.12( 52.66%)d 0.00( 0.17%) + f 0.00( 0.02%) + 0.0000 0.6867 0.0058 0.0002 0.0003 + -0.7249 0.0295 0.0025 0.0038 -0.0133 + 0.0015 -0.0024 0.0051 -0.0047 -0.0293 + -0.0048 0.0036 0.0005 0.0016 -0.0004 + 0.0212 0.0107 -0.0119 -0.0071 0.0003 + 0.0088 -0.0006 -0.0007 0.0010 -0.0083 + -0.0015 + ( 55.95%) 0.7480* C 8 s( 29.42%)p 2.40( 70.47%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0002 0.5423 -0.0066 -0.0039 0.0005 + 0.7914 0.0214 -0.0143 -0.2785 0.0045 + 0.0031 -0.0074 0.0009 -0.0009 -0.0133 + -0.0047 0.0020 0.0004 0.0062 0.0006 + 0.0222 0.0037 -0.0159 -0.0018 -0.0010 + -0.0070 0.0026 -0.0028 -0.0038 0.0047 + -0.0066 + 3. (0.98071) BD ( 1) C 2 - C 3 + ( 52.08%) 0.7217* C 2 s( 36.06%)p 1.77( 63.82%)d 0.00( 0.11%) + f 0.00( 0.02%) + -0.0005 0.6005 -0.0005 0.0035 -0.0002 + -0.0815 0.0120 0.0032 0.6740 -0.0002 + -0.0025 0.4208 -0.0088 0.0023 -0.0038 + -0.0011 0.0054 -0.0024 0.0205 0.0078 + -0.0224 -0.0050 -0.0025 -0.0015 -0.0074 + -0.0033 0.0005 -0.0080 -0.0031 -0.0005 + -0.0032 + ( 47.92%) 0.6922* C 3 s( 35.03%)p 1.85( 64.86%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0003 0.5918 -0.0010 0.0056 -0.0001 + 0.0361 -0.0138 0.0021 -0.7136 -0.0185 + -0.0002 -0.3708 -0.0029 0.0043 -0.0026 + -0.0021 -0.0044 -0.0011 0.0231 0.0093 + -0.0170 -0.0072 -0.0048 -0.0024 0.0064 + 0.0007 0.0002 0.0073 0.0014 0.0019 + 0.0055 + 4. (0.79720) BD ( 2) C 2 - C 3 + ( 60.15%) 0.7756* C 2 s( 0.29%)p99.99( 99.67%)d 0.04( 0.01%) + f 0.09( 0.03%) + 0.0007 -0.0539 0.0010 0.0004 0.0004 + 0.4379 0.0000 0.0052 -0.4003 -0.0080 + -0.0065 0.8027 0.0041 0.0161 0.0042 + 0.0004 0.0026 0.0001 0.0011 0.0032 + -0.0012 0.0045 0.0014 0.0067 -0.0027 + -0.0089 0.0097 0.0005 0.0082 0.0014 + 0.0020 + ( 39.85%) 0.6313* C 3 s( 0.02%)p99.99( 99.92%)d 1.37( 0.03%) + f 1.18( 0.03%) + 0.0001 -0.0150 0.0013 0.0018 0.0004 + 0.4237 0.0050 0.0077 -0.4102 0.0061 + -0.0128 0.8067 -0.0066 0.0160 -0.0093 + -0.0041 0.0004 0.0009 -0.0010 -0.0059 + 0.0006 -0.0020 -0.0092 -0.0093 -0.0020 + -0.0075 0.0106 0.0005 0.0092 0.0026 + 0.0030 + 5. (0.98718) BD ( 1) C 2 - C 7 + ( 51.62%) 0.7185* C 2 s( 34.16%)p 1.92( 65.69%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 0.5845 0.0014 0.0005 -0.0002 + 0.6721 0.0020 -0.0027 -0.1785 0.0111 + 0.0026 -0.4161 0.0087 0.0016 -0.0132 + -0.0022 -0.0226 -0.0056 -0.0026 0.0033 + 0.0248 0.0031 0.0005 -0.0011 0.0074 + 0.0010 -0.0018 -0.0052 0.0055 0.0033 + 0.0000 + ( 48.38%) 0.6956* C 7 s( 35.56%)p 1.81( 64.32%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0002 0.5963 -0.0023 0.0013 -0.0007 + -0.6715 -0.0226 0.0072 0.1451 -0.0110 + 0.0011 0.4130 0.0054 -0.0021 -0.0093 + -0.0029 -0.0228 -0.0088 0.0109 0.0020 + 0.0127 0.0059 -0.0040 -0.0014 -0.0070 + -0.0016 0.0013 0.0060 -0.0039 -0.0048 + 0.0015 + 6. (0.98922) BD ( 1) C 3 - C 4 + ( 49.91%) 0.7064* C 3 s( 35.96%)p 1.78( 63.88%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0001 0.5995 0.0162 0.0022 0.0002 + 0.5894 0.0009 -0.0057 0.5384 0.0271 + -0.0024 -0.0247 0.0132 0.0012 0.0263 + 0.0083 -0.0101 0.0025 -0.0056 -0.0002 + 0.0157 -0.0018 -0.0167 -0.0039 -0.0014 + -0.0050 -0.0044 -0.0027 0.0000 -0.0061 + 0.0049 + ( 50.09%) 0.7078* C 4 s( 35.73%)p 1.80( 64.14%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0001 0.5977 0.0041 0.0023 -0.0003 + -0.6180 -0.0307 0.0057 -0.5071 0.0007 + 0.0055 0.0325 0.0161 0.0002 0.0279 + 0.0066 0.0006 -0.0005 0.0054 -0.0031 + -0.0040 0.0039 -0.0171 -0.0033 -0.0010 + 0.0052 0.0042 0.0022 0.0010 0.0033 + -0.0071 + 7. (0.98928) BD ( 1) C 3 - H 20 + ( 60.62%) 0.7786* C 3 s( 28.91%)p 2.46( 71.00%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0003 -0.5376 0.0087 0.0072 -0.0002 + 0.6855 -0.0104 -0.0138 -0.1730 0.0007 + 0.0025 -0.4579 0.0060 0.0079 0.0067 + 0.0039 0.0204 0.0055 -0.0054 -0.0003 + -0.0142 -0.0050 0.0025 -0.0005 0.0063 + 0.0017 -0.0022 -0.0065 0.0043 0.0030 + -0.0012 + ( 39.38%) 0.6276* H 20 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0017 -0.0009 -0.0146 0.0042 + 0.0097 + 8. (0.99178) BD ( 1) C 4 - C 5 + ( 50.28%) 0.7091* C 4 s( 35.65%)p 1.80( 64.20%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5970 0.0073 0.0014 0.0000 + 0.6705 0.0287 -0.0051 -0.1427 0.0178 + -0.0001 -0.4134 -0.0046 0.0020 -0.0177 + 0.0002 -0.0266 -0.0044 0.0134 -0.0021 + 0.0133 0.0058 -0.0007 -0.0009 0.0059 + 0.0007 -0.0015 -0.0075 0.0032 0.0040 + -0.0011 + ( 49.72%) 0.7051* C 5 s( 35.72%)p 1.80( 64.14%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5976 0.0066 0.0014 -0.0000 + -0.6523 -0.0092 0.0045 0.1937 0.0287 + -0.0013 0.4208 0.0197 -0.0030 -0.0007 + -0.0058 -0.0253 -0.0067 0.0055 0.0019 + 0.0202 0.0046 -0.0084 0.0008 -0.0057 + -0.0018 0.0017 0.0062 -0.0055 -0.0022 + 0.0029 + 9. (0.80626) BD ( 2) C 4 - C 5 + ( 57.06%) 0.7554* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0001 0.0051 0.0015 0.0000 0.0001 + 0.4014 -0.0091 0.0072 -0.4312 0.0085 + -0.0078 0.8073 -0.0170 0.0152 -0.0045 + -0.0042 -0.0007 0.0017 -0.0046 -0.0026 + -0.0027 -0.0004 -0.0086 -0.0073 -0.0022 + -0.0093 0.0085 0.0009 0.0089 0.0028 + 0.0012 + ( 42.94%) 0.6553* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 0.0017 0.0008 0.0000 0.0000 + 0.3993 -0.0066 0.0073 -0.4243 0.0058 + -0.0070 0.8120 -0.0115 0.0138 0.0021 + 0.0048 -0.0088 -0.0064 -0.0067 -0.0021 + -0.0079 -0.0039 0.0032 0.0074 -0.0014 + -0.0096 0.0105 0.0003 0.0086 0.0014 + 0.0016 + 10. (0.98792) BD ( 1) C 4 - H 21 + ( 60.66%) 0.7789* C 4 s( 28.57%)p 2.50( 71.34%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5344 -0.0105 -0.0037 0.0002 + -0.0619 0.0007 -0.0000 0.7311 -0.0173 + -0.0065 0.4180 -0.0092 -0.0039 -0.0108 + 0.0011 0.0058 -0.0008 0.0126 0.0065 + -0.0183 -0.0057 0.0049 -0.0024 -0.0087 + -0.0040 -0.0007 -0.0069 -0.0037 -0.0032 + -0.0017 + ( 39.34%) 0.6272* H 21 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0014 0.0009 0.0020 -0.0200 + -0.0117 + 11. (0.99177) BD ( 1) C 5 - C 6 + ( 49.77%) 0.7054* C 5 s( 35.73%)p 1.79( 64.12%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5977 0.0071 0.0014 -0.0000 + 0.0831 0.0262 -0.0007 -0.6871 -0.0137 + 0.0048 -0.4011 -0.0199 0.0028 0.0058 + -0.0042 -0.0015 -0.0007 0.0246 0.0065 + -0.0219 -0.0058 -0.0101 0.0005 0.0057 + 0.0014 -0.0015 0.0075 0.0038 -0.0021 + 0.0035 + ( 50.23%) 0.7088* C 6 s( 35.70%)p 1.80( 64.16%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5975 0.0071 0.0013 0.0001 + -0.0371 0.0221 -0.0008 0.7029 0.0266 + -0.0056 0.3806 0.0028 -0.0024 -0.0114 + 0.0007 -0.0095 0.0024 0.0262 0.0065 + -0.0164 -0.0085 -0.0031 -0.0014 -0.0059 + -0.0009 -0.0002 -0.0072 -0.0005 -0.0013 + -0.0051 + 12. (0.98892) BD ( 1) C 5 - H 22 + ( 60.19%) 0.7758* C 5 s( 28.47%)p 2.51( 71.43%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5335 -0.0099 -0.0026 0.0003 + 0.6369 -0.0144 -0.0060 0.5547 -0.0125 + -0.0050 -0.0245 0.0006 0.0005 0.0213 + 0.0082 0.0071 -0.0010 -0.0093 0.0002 + 0.0031 0.0012 -0.0078 -0.0051 0.0006 + -0.0061 -0.0059 -0.0087 0.0005 -0.0036 + 0.0048 + ( 39.81%) 0.6310* H 22 s( 99.94%)p 0.00( 0.06%) + 0.9997 -0.0002 0.0010 -0.0178 -0.0154 + 0.0008 + 13. (0.99129) BD ( 1) C 6 - C 7 + ( 50.19%) 0.7084* C 6 s( 35.76%)p 1.79( 64.11%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.5980 0.0046 0.0017 -0.0004 + -0.5913 -0.0037 0.0052 -0.5386 -0.0321 + 0.0049 0.0019 -0.0146 -0.0000 0.0244 + 0.0097 -0.0075 0.0018 -0.0007 -0.0011 + 0.0102 -0.0001 -0.0164 -0.0047 0.0003 + 0.0046 0.0047 0.0013 -0.0008 0.0058 + -0.0054 + ( 49.81%) 0.7058* C 7 s( 35.36%)p 1.82( 64.48%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5945 0.0134 0.0020 0.0001 + 0.6086 0.0300 -0.0067 0.5204 -0.0024 + -0.0045 -0.0491 -0.0153 0.0002 0.0295 + 0.0073 0.0022 -0.0010 0.0068 -0.0037 + -0.0081 0.0046 -0.0186 -0.0031 0.0017 + -0.0051 -0.0047 -0.0029 -0.0014 -0.0028 + 0.0075 + 14. (0.82175) BD ( 2) C 6 - C 7 + ( 57.05%) 0.7553* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0069 0.0006 0.0001 0.0001 + 0.3967 -0.0093 0.0080 -0.4250 0.0093 + -0.0081 0.8128 -0.0182 0.0161 0.0040 + 0.0029 -0.0049 -0.0064 -0.0008 -0.0037 + -0.0025 -0.0049 0.0061 0.0045 -0.0024 + -0.0079 0.0100 -0.0000 0.0088 0.0016 + 0.0025 + ( 42.95%) 0.6554* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0001 0.0059 0.0013 0.0001 0.0000 + 0.4138 -0.0060 0.0077 -0.4143 0.0075 + -0.0085 0.8099 -0.0120 0.0164 0.0043 + 0.0006 0.0037 0.0071 0.0064 0.0080 + 0.0046 0.0077 0.0056 0.0023 -0.0021 + -0.0111 0.0089 0.0011 0.0094 0.0029 + 0.0009 + 15. (0.98892) BD ( 1) C 6 - H 23 + ( 60.58%) 0.7783* C 6 s( 28.48%)p 2.51( 71.43%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5335 -0.0105 -0.0031 0.0003 + 0.6995 -0.0162 -0.0064 -0.1781 0.0039 + 0.0010 -0.4391 0.0101 0.0038 -0.0146 + -0.0025 -0.0132 -0.0073 -0.0038 0.0019 + 0.0162 0.0054 0.0056 -0.0013 0.0091 + -0.0001 -0.0037 -0.0050 0.0055 0.0017 + 0.0020 + ( 39.42%) 0.6279* H 23 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0007 0.0011 -0.0193 0.0048 + 0.0120 + 16. (0.98831) BD ( 1) C 7 - H 24 + ( 60.44%) 0.7774* C 7 s( 29.01%)p 2.44( 70.91%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0004 -0.5386 0.0069 0.0028 -0.0008 + -0.0665 0.0017 -0.0006 0.7312 -0.0150 + -0.0065 0.4119 -0.0088 -0.0024 0.0035 + 0.0031 -0.0059 0.0014 -0.0111 -0.0087 + 0.0164 0.0078 -0.0011 0.0006 -0.0092 + -0.0044 -0.0002 -0.0074 -0.0051 -0.0019 + -0.0017 + ( 39.56%) 0.6290* H 24 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0009 -0.0009 0.0015 -0.0205 + -0.0117 + 17. (0.98046) BD ( 1) C 8 - C 9 + ( 52.09%) 0.7217* C 8 s( 36.08%)p 1.77( 63.81%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0005 0.6006 -0.0005 0.0028 -0.0002 + -0.2080 -0.0111 -0.0012 0.5900 -0.0051 + -0.0049 -0.4965 0.0094 -0.0000 -0.0141 + -0.0021 0.0149 0.0010 -0.0181 -0.0086 + -0.0134 -0.0033 0.0008 0.0004 0.0066 + 0.0016 0.0053 0.0064 0.0045 0.0020 + 0.0007 + ( 47.91%) 0.6922* C 9 s( 35.02%)p 1.85( 64.85%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0003 0.5918 0.0015 0.0044 -0.0000 + 0.2703 0.0180 -0.0012 -0.6101 -0.0100 + -0.0001 0.4502 0.0049 -0.0038 -0.0072 + -0.0041 0.0075 0.0028 -0.0254 -0.0072 + -0.0178 -0.0018 0.0048 -0.0020 -0.0055 + -0.0014 -0.0024 -0.0056 -0.0067 -0.0028 + -0.0025 + 18. (0.79571) BD ( 2) C 8 - C 9 + ( 60.43%) 0.7774* C 8 s( 0.30%)p99.99( 99.67%)d 0.04( 0.01%) + f 0.09( 0.03%) + -0.0007 0.0544 -0.0009 -0.0004 -0.0004 + 0.1944 -0.0036 0.0019 0.6381 0.0080 + 0.0112 0.7425 0.0036 0.0157 0.0031 + -0.0037 -0.0032 -0.0008 -0.0008 0.0011 + -0.0033 -0.0029 -0.0016 -0.0071 0.0005 + -0.0024 -0.0118 0.0090 -0.0042 0.0027 + 0.0021 + ( 39.57%) 0.6290* C 9 s( 0.02%)p99.99( 99.92%)d 1.51( 0.03%) + f 1.20( 0.03%) + -0.0001 0.0149 -0.0018 -0.0016 -0.0004 + 0.1778 0.0081 0.0018 0.6424 -0.0043 + 0.0164 0.7445 -0.0060 0.0150 -0.0067 + -0.0002 0.0010 0.0012 0.0014 -0.0038 + 0.0093 0.0038 0.0082 0.0106 0.0009 + -0.0005 -0.0115 0.0098 -0.0041 0.0035 + 0.0036 + 19. (0.98705) BD ( 1) C 8 - C 19 + ( 51.62%) 0.7184* C 8 s( 34.17%)p 1.92( 65.70%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5845 0.0012 0.0008 -0.0002 + -0.5391 -0.0060 0.0015 -0.4070 0.0086 + 0.0037 0.4478 -0.0104 -0.0028 0.0239 + 0.0036 -0.0232 -0.0038 -0.0055 -0.0058 + 0.0071 0.0005 0.0002 -0.0003 -0.0064 + -0.0010 -0.0039 -0.0006 0.0072 -0.0011 + -0.0032 + ( 48.38%) 0.6956* C 19 s( 35.55%)p 1.81( 64.33%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0002 0.5962 -0.0012 0.0016 -0.0006 + 0.5546 0.0244 -0.0069 0.3744 0.0001 + -0.0022 -0.4414 -0.0046 0.0021 0.0164 + 0.0054 -0.0172 -0.0080 -0.0204 -0.0047 + -0.0009 0.0039 0.0015 -0.0016 0.0063 + 0.0007 0.0031 -0.0022 -0.0069 0.0014 + 0.0046 + 20. (0.98856) BD ( 1) C 9 - C 10 + ( 49.80%) 0.7057* C 9 s( 35.94%)p 1.78( 63.89%)d 0.00( 0.15%) + f 0.00( 0.01%) + -0.0002 0.5993 0.0148 0.0021 0.0001 + -0.7665 -0.0129 0.0070 0.2236 0.0225 + 0.0011 -0.0219 -0.0165 -0.0020 -0.0060 + -0.0060 -0.0088 0.0038 0.0000 0.0004 + 0.0315 0.0034 -0.0180 -0.0031 0.0020 + 0.0062 -0.0012 0.0005 0.0029 -0.0045 + 0.0070 + ( 50.20%) 0.7085* C 10 s( 35.81%)p 1.79( 64.07%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.5982 0.0130 0.0050 0.0003 + 0.7767 0.0238 -0.0015 -0.1902 0.0122 + 0.0036 0.0188 -0.0147 -0.0040 -0.0210 + -0.0004 0.0097 -0.0022 -0.0063 0.0040 + 0.0162 0.0078 -0.0145 -0.0035 0.0009 + -0.0053 0.0015 -0.0011 -0.0011 0.0062 + -0.0038 + 21. (0.98909) BD ( 1) C 9 - H 25 + ( 60.69%) 0.7790* C 9 s( 28.94%)p 2.45( 70.97%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0003 0.5379 -0.0097 -0.0061 0.0002 + 0.5524 -0.0083 -0.0110 0.4039 -0.0045 + -0.0069 -0.4910 0.0063 0.0081 0.0144 + 0.0045 -0.0181 -0.0038 -0.0133 -0.0013 + 0.0060 -0.0003 -0.0007 0.0009 0.0054 + 0.0017 0.0038 -0.0013 -0.0073 0.0001 + 0.0033 + ( 39.31%) 0.6270* H 25 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0021 0.0008 -0.0117 -0.0089 + 0.0104 + 22. (0.98714) BD ( 1) C 10 - C 11 + ( 49.37%) 0.7027* C 10 s( 35.60%)p 1.80( 64.19%)d 0.01( 0.20%) + f 0.00( 0.02%) + 0.0001 0.5966 -0.0007 -0.0012 -0.0004 + -0.5567 -0.0202 0.0065 -0.3576 0.0001 + 0.0059 0.4511 0.0025 -0.0064 0.0253 + 0.0022 -0.0284 -0.0026 -0.0228 -0.0007 + 0.0052 0.0014 0.0000 -0.0001 -0.0058 + -0.0019 -0.0026 0.0035 0.0086 0.0001 + -0.0053 + ( 50.63%) 0.7115* C 11 s( 33.76%)p 1.96( 66.20%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5810 0.0017 0.0003 0.0003 + 0.5429 0.0070 0.0047 0.4185 -0.0087 + 0.0016 -0.4380 0.0125 -0.0032 0.0042 + 0.0083 -0.0097 -0.0080 -0.0068 -0.0061 + 0.0062 0.0022 -0.0043 -0.0004 0.0027 + 0.0012 0.0007 -0.0012 -0.0046 -0.0001 + 0.0022 + 23. (0.79622) BD ( 2) C 10 - C 11 + ( 57.14%) 0.7559* C 10 s( 0.02%)p99.99( 99.92%)d 1.80( 0.03%) + f 2.17( 0.03%) + 0.0000 -0.0121 -0.0025 -0.0003 0.0000 + 0.1541 -0.0031 0.0027 0.6629 -0.0116 + 0.0130 0.7317 -0.0113 0.0149 -0.0050 + 0.0004 0.0001 0.0014 -0.0000 -0.0018 + 0.0060 0.0033 0.0127 0.0059 0.0022 + -0.0066 -0.0118 0.0101 -0.0046 -0.0001 + 0.0046 + ( 42.86%) 0.6547* C 11 s( 0.01%)p99.99( 99.94%)d 3.06( 0.03%) + f 1.42( 0.02%) + 0.0000 -0.0103 -0.0010 -0.0004 -0.0001 + 0.1397 0.0052 0.0054 0.6311 0.0050 + 0.0034 0.7625 -0.0023 0.0045 0.0068 + 0.0080 0.0078 0.0064 -0.0025 -0.0000 + 0.0041 -0.0022 0.0008 -0.0094 0.0003 + -0.0016 -0.0089 0.0070 -0.0037 0.0019 + 0.0018 + 24. (0.98820) BD ( 1) C 10 - H 26 + ( 60.77%) 0.7796* C 10 s( 28.50%)p 2.51( 71.43%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5337 -0.0106 -0.0040 0.0001 + -0.2447 0.0051 0.0040 0.6284 -0.0091 + -0.0088 -0.5091 0.0057 0.0077 -0.0107 + -0.0018 0.0083 0.0026 -0.0182 -0.0038 + -0.0101 -0.0042 0.0008 0.0015 0.0051 + 0.0001 0.0044 0.0059 0.0040 0.0026 + -0.0001 + ( 39.23%) 0.6263* H 26 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0024 0.0008 0.0058 -0.0133 + 0.0109 + 25. (0.98643) BD ( 1) C 11 - C 12 + ( 49.78%) 0.7056* C 11 s( 32.37%)p 2.09( 67.54%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0001 0.5689 -0.0024 -0.0002 -0.0002 + -0.7930 -0.0117 0.0121 0.2138 0.0031 + -0.0033 -0.0239 -0.0003 0.0003 -0.0104 + -0.0068 0.0025 0.0004 0.0039 -0.0011 + 0.0171 0.0118 -0.0120 -0.0075 0.0004 + 0.0063 -0.0016 0.0010 0.0030 -0.0063 + 0.0063 + ( 50.22%) 0.7086* C 12 s( 32.39%)p 2.08( 67.52%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0001 0.5691 -0.0033 -0.0002 -0.0002 + 0.7926 0.0103 -0.0143 -0.2150 -0.0028 + 0.0039 0.0223 0.0003 -0.0004 -0.0094 + -0.0084 -0.0000 0.0009 -0.0033 0.0000 + 0.0163 0.0143 -0.0071 -0.0090 -0.0005 + -0.0075 0.0021 0.0012 0.0010 0.0052 + -0.0054 + 26. (0.98710) BD ( 1) C 11 - C 18 + ( 50.67%) 0.7118* C 11 s( 33.79%)p 1.96( 66.17%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5813 0.0027 -0.0003 0.0002 + 0.2365 0.0103 0.0038 -0.6166 0.0038 + -0.0032 0.4747 -0.0114 0.0032 -0.0071 + -0.0052 0.0071 0.0037 -0.0109 -0.0090 + -0.0037 -0.0060 -0.0018 0.0001 -0.0025 + 0.0010 -0.0021 -0.0033 -0.0023 -0.0020 + 0.0006 + ( 49.33%) 0.7023* C 18 s( 35.63%)p 1.80( 64.17%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5969 -0.0019 -0.0031 -0.0004 + -0.2716 -0.0198 0.0036 0.5918 0.0119 + -0.0101 -0.4658 -0.0050 0.0079 -0.0136 + -0.0039 0.0097 0.0036 -0.0358 -0.0037 + -0.0167 -0.0034 0.0002 0.0005 0.0063 + -0.0013 0.0044 0.0061 0.0064 0.0056 + -0.0007 + 27. (0.98663) BD ( 1) C 12 - C 13 + ( 51.02%) 0.7143* C 12 s( 33.76%)p 1.96( 66.20%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0001 0.5810 0.0016 -0.0002 0.0002 + -0.5676 -0.0066 -0.0060 -0.5679 0.0127 + -0.0024 -0.1305 0.0069 -0.0017 0.0070 + 0.0120 0.0042 0.0028 0.0018 0.0030 + 0.0013 0.0006 -0.0084 -0.0060 0.0007 + 0.0022 0.0017 -0.0001 -0.0026 0.0031 + -0.0028 + ( 48.98%) 0.6999* C 13 s( 35.57%)p 1.81( 64.23%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5964 -0.0022 -0.0038 -0.0006 + 0.5815 0.0237 -0.0090 0.5195 0.0019 + -0.0096 0.1830 0.0016 -0.0029 0.0322 + 0.0066 0.0103 0.0018 0.0113 0.0014 + 0.0002 0.0005 -0.0224 -0.0011 -0.0044 + -0.0041 -0.0050 -0.0001 0.0044 -0.0047 + 0.0080 + 28. (0.81960) BD ( 2) C 12 - C 13 + ( 50.88%) 0.7133* C 12 s( 0.01%)p99.99( 99.95%)d 1.82( 0.02%) + f 1.23( 0.01%) + 0.0000 -0.0106 -0.0002 -0.0003 0.0000 + -0.0663 -0.0036 -0.0028 -0.1704 -0.0057 + 0.0000 0.9829 0.0046 0.0043 0.0012 + 0.0033 -0.0057 -0.0102 0.0036 -0.0053 + 0.0010 0.0002 0.0001 -0.0035 -0.0103 + 0.0019 0.0051 0.0004 -0.0010 0.0002 + 0.0003 + ( 49.12%) 0.7009* C 13 s( 0.02%)p99.99( 99.92%)d 2.02( 0.03%) + f 2.23( 0.04%) + -0.0002 -0.0126 -0.0014 -0.0006 -0.0000 + -0.0963 0.0007 -0.0009 -0.2195 0.0034 + -0.0022 0.9703 -0.0105 0.0123 -0.0038 + -0.0007 0.0050 0.0010 0.0125 0.0077 + 0.0022 0.0014 0.0071 0.0028 -0.0153 + 0.0053 0.0088 0.0022 0.0034 0.0010 + -0.0010 + 29. (0.98661) BD ( 1) C 12 - C 17 + ( 51.02%) 0.7143* C 12 s( 33.76%)p 1.96( 66.20%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0001 0.5811 0.0017 -0.0002 0.0002 + -0.2103 -0.0118 -0.0042 0.7755 -0.0079 + 0.0046 0.1264 -0.0073 0.0018 -0.0045 + -0.0067 -0.0020 -0.0009 0.0032 0.0032 + -0.0052 -0.0102 -0.0087 -0.0062 -0.0007 + 0.0010 -0.0026 -0.0018 -0.0013 0.0028 + -0.0032 + ( 48.98%) 0.6999* C 17 s( 35.59%)p 1.80( 64.21%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5966 -0.0023 -0.0037 -0.0006 + 0.2475 0.0197 -0.0033 -0.7477 -0.0134 + 0.0127 -0.1452 -0.0006 0.0031 -0.0169 + -0.0037 -0.0024 -0.0012 0.0130 0.0018 + -0.0279 -0.0056 -0.0232 -0.0013 0.0037 + -0.0012 0.0071 0.0031 0.0017 -0.0082 + 0.0048 + 30. (0.99108) BD ( 1) C 13 - C 14 + ( 50.10%) 0.7078* C 13 s( 35.80%)p 1.79( 64.06%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5982 0.0138 0.0038 0.0000 + -0.7758 -0.0261 0.0013 0.1926 -0.0180 + -0.0026 -0.0256 -0.0048 -0.0012 -0.0245 + 0.0001 -0.0013 0.0013 0.0017 -0.0015 + 0.0142 0.0100 -0.0195 -0.0010 0.0011 + 0.0071 -0.0013 -0.0015 -0.0004 -0.0064 + 0.0032 + ( 49.90%) 0.7064* C 14 s( 35.71%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5975 0.0057 0.0018 -0.0003 + 0.7660 0.0163 -0.0069 -0.2309 -0.0310 + 0.0008 0.0156 -0.0052 -0.0004 -0.0064 + -0.0063 0.0038 -0.0004 0.0012 -0.0007 + 0.0263 0.0070 -0.0200 -0.0034 -0.0003 + -0.0069 0.0024 0.0003 0.0004 0.0034 + -0.0069 + 31. (0.98826) BD ( 1) C 13 - H 27 + ( 60.52%) 0.7780* C 13 s( 28.54%)p 2.50( 71.38%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0003 -0.5342 0.0086 0.0005 -0.0006 + -0.2176 0.0050 0.0004 0.8017 -0.0157 + -0.0034 0.1529 -0.0023 0.0002 0.0144 + 0.0035 0.0042 0.0006 -0.0021 -0.0037 + 0.0145 0.0102 0.0006 0.0045 -0.0057 + 0.0033 -0.0103 -0.0048 -0.0000 0.0017 + -0.0021 + ( 39.48%) 0.6283* H 27 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0014 -0.0006 0.0073 -0.0222 + -0.0044 + 32. (0.99164) BD ( 1) C 14 - C 15 + ( 50.02%) 0.7073* C 14 s( 35.71%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5975 0.0073 0.0015 0.0002 + -0.2407 -0.0310 0.0016 0.7512 0.0155 + -0.0053 0.1342 0.0004 -0.0006 -0.0033 + -0.0081 -0.0003 -0.0018 0.0118 0.0016 + -0.0281 -0.0055 -0.0166 -0.0031 -0.0031 + 0.0028 -0.0066 -0.0026 -0.0018 0.0065 + -0.0022 + ( 49.98%) 0.7069* C 15 s( 35.75%)p 1.79( 64.12%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5978 0.0062 0.0016 -0.0001 + 0.1868 -0.0195 -0.0013 -0.7655 -0.0292 + 0.0058 -0.1379 -0.0076 0.0011 -0.0205 + -0.0015 -0.0026 -0.0007 0.0089 0.0022 + -0.0169 -0.0085 -0.0193 -0.0017 0.0031 + -0.0016 0.0062 0.0038 0.0011 -0.0030 + 0.0063 + 33. (0.82852) BD ( 2) C 14 - C 15 + ( 50.44%) 0.7102* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 0.0002 0.0001 -0.0004 -0.0000 + -0.0804 0.0017 -0.0016 -0.2002 0.0036 + -0.0036 0.9758 -0.0187 0.0178 -0.0018 + -0.0012 0.0043 0.0016 0.0077 0.0103 + 0.0013 0.0020 0.0035 0.0041 -0.0139 + 0.0027 0.0071 0.0014 -0.0023 -0.0005 + 0.0000 + ( 49.56%) 0.7040* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0004 0.0001 -0.0003 0.0000 + -0.0810 0.0017 -0.0016 -0.1961 0.0040 + -0.0036 0.9766 -0.0187 0.0179 -0.0014 + -0.0006 0.0095 0.0063 -0.0054 -0.0082 + -0.0017 -0.0023 -0.0004 -0.0022 -0.0139 + 0.0032 0.0078 0.0000 -0.0003 0.0003 + 0.0001 + 34. (0.98879) BD ( 1) C 14 - H 28 + ( 60.49%) 0.7777* C 14 s( 28.53%)p 2.50( 71.38%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5340 0.0108 0.0034 -0.0002 + 0.5880 -0.0138 -0.0052 0.5826 -0.0135 + -0.0046 0.1681 -0.0038 -0.0018 -0.0262 + -0.0074 -0.0051 -0.0022 -0.0023 -0.0023 + 0.0018 -0.0008 -0.0019 0.0049 -0.0059 + -0.0077 -0.0071 -0.0012 0.0042 -0.0009 + 0.0013 + ( 39.51%) 0.6286* H 28 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0007 -0.0010 -0.0162 -0.0161 + -0.0047 + 35. (0.99163) BD ( 1) C 15 - C 16 + ( 49.97%) 0.7069* C 15 s( 35.75%)p 1.79( 64.12%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5979 0.0063 0.0015 -0.0001 + 0.5399 -0.0024 -0.0039 0.5684 0.0352 + -0.0044 0.1592 0.0070 -0.0013 0.0245 + 0.0081 0.0087 0.0016 0.0073 0.0018 + 0.0091 -0.0030 -0.0188 -0.0016 -0.0035 + -0.0042 -0.0043 -0.0009 0.0042 -0.0063 + 0.0028 + ( 50.03%) 0.7073* C 16 s( 35.71%)p 1.80( 64.14%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5975 0.0073 0.0014 0.0002 + -0.5794 -0.0346 0.0041 -0.5289 0.0022 + 0.0037 -0.1573 -0.0022 0.0007 0.0258 + 0.0087 0.0068 0.0027 0.0109 0.0008 + -0.0114 0.0043 -0.0163 -0.0028 0.0036 + 0.0054 0.0041 -0.0006 -0.0038 0.0022 + -0.0063 + 36. (0.98881) BD ( 1) C 15 - H 29 + ( 60.41%) 0.7772* C 15 s( 28.44%)p 2.51( 71.46%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5332 0.0102 0.0032 -0.0003 + 0.8154 -0.0185 -0.0082 -0.2210 0.0050 + 0.0022 0.0230 -0.0005 -0.0002 0.0125 + 0.0038 0.0007 -0.0005 0.0053 -0.0002 + -0.0217 -0.0064 0.0007 0.0054 -0.0008 + -0.0117 0.0033 0.0023 0.0027 0.0018 + -0.0020 + ( 39.59%) 0.6292* H 29 s( 99.94%)p 0.00( 0.06%) + -0.9997 0.0005 -0.0010 -0.0227 0.0062 + -0.0007 + 37. (0.99108) BD ( 1) C 16 - C 17 + ( 49.89%) 0.7064* C 16 s( 35.71%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5976 0.0057 0.0019 -0.0003 + 0.7774 0.0294 -0.0064 -0.1873 0.0186 + 0.0029 0.0279 0.0065 -0.0000 -0.0200 + -0.0029 0.0004 0.0008 0.0017 -0.0009 + 0.0185 0.0088 -0.0202 -0.0032 -0.0007 + -0.0071 0.0015 0.0013 0.0001 0.0068 + -0.0035 + ( 50.11%) 0.7079* C 17 s( 35.81%)p 1.79( 64.05%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5983 0.0138 0.0038 0.0001 + -0.7671 -0.0137 0.0023 0.2253 0.0288 + 0.0016 -0.0163 0.0036 0.0013 -0.0005 + -0.0088 0.0053 -0.0014 0.0007 -0.0010 + 0.0280 0.0050 -0.0192 -0.0012 -0.0001 + 0.0069 -0.0025 -0.0005 -0.0007 -0.0031 + 0.0065 + 38. (0.83165) BD ( 2) C 16 - C 17 + ( 50.52%) 0.7107* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0015 -0.0002 0.0009 -0.0000 + -0.0825 0.0016 -0.0012 -0.2015 0.0039 + -0.0036 0.9754 -0.0185 0.0175 -0.0008 + -0.0008 0.0060 0.0079 -0.0076 -0.0074 + -0.0020 -0.0021 -0.0022 -0.0015 -0.0144 + 0.0036 0.0072 0.0030 -0.0002 -0.0000 + -0.0008 + ( 49.48%) 0.7035* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0043 0.0001 0.0010 -0.0000 + -0.0795 0.0021 -0.0015 -0.2118 0.0040 + -0.0035 0.9734 -0.0154 0.0182 0.0017 + 0.0026 -0.0062 -0.0122 -0.0068 0.0007 + -0.0034 0.0022 -0.0042 -0.0016 -0.0149 + 0.0018 0.0084 -0.0010 -0.0039 -0.0008 + 0.0010 + 39. (0.98879) BD ( 1) C 16 - H 30 + ( 60.48%) 0.7777* C 16 s( 28.52%)p 2.50( 71.38%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5339 -0.0108 -0.0034 0.0002 + -0.2218 0.0052 0.0024 0.8015 -0.0186 + -0.0067 0.1477 -0.0033 -0.0016 -0.0115 + -0.0045 -0.0045 -0.0005 0.0036 0.0026 + -0.0236 -0.0060 0.0015 -0.0051 -0.0051 + 0.0034 -0.0103 -0.0042 -0.0001 0.0016 + -0.0010 + ( 39.52%) 0.6287* H 30 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0007 0.0010 0.0061 -0.0222 + -0.0041 + 40. (0.98828) BD ( 1) C 17 - H 31 + ( 60.49%) 0.7777* C 17 s( 28.53%)p 2.50( 71.40%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0003 0.5340 -0.0085 -0.0005 0.0006 + 0.5843 -0.0120 -0.0020 0.5852 -0.0109 + -0.0027 0.1727 -0.0030 0.0004 0.0197 + 0.0106 0.0047 0.0025 0.0007 0.0033 + 0.0054 -0.0022 -0.0002 -0.0044 -0.0065 + -0.0075 -0.0071 -0.0017 0.0047 -0.0020 + 0.0014 + ( 39.51%) 0.6286* H 31 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0014 0.0006 -0.0173 -0.0156 + -0.0050 + 41. (0.99071) BD ( 1) C 18 - C 19 + ( 50.30%) 0.7092* C 18 s( 35.79%)p 1.79( 64.08%)d 0.00( 0.11%) + f 0.00( 0.01%) + -0.0000 0.5982 0.0119 0.0033 0.0000 + 0.7686 0.0153 -0.0033 -0.2177 -0.0244 + -0.0007 0.0395 0.0164 0.0020 -0.0037 + -0.0069 -0.0079 0.0042 -0.0027 0.0025 + 0.0260 0.0055 -0.0155 -0.0037 -0.0014 + -0.0051 0.0018 0.0014 -0.0022 0.0037 + -0.0064 + ( 49.70%) 0.7050* C 19 s( 35.35%)p 1.82( 64.49%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 0.5945 0.0124 0.0016 0.0001 + -0.7757 -0.0272 0.0083 0.2046 -0.0131 + -0.0024 -0.0009 0.0165 0.0010 -0.0229 + -0.0019 0.0085 -0.0016 -0.0070 0.0026 + 0.0194 0.0084 -0.0171 -0.0041 -0.0008 + 0.0065 -0.0016 0.0019 0.0013 -0.0073 + 0.0044 + 42. (0.82524) BD ( 2) C 18 - C 19 + ( 57.06%) 0.7554* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0010 -0.0004 0.0002 -0.0000 + 0.1475 -0.0049 0.0031 0.6528 -0.0132 + 0.0123 0.7422 -0.0139 0.0145 0.0042 + 0.0068 0.0026 0.0078 -0.0006 -0.0011 + -0.0054 0.0027 -0.0080 -0.0028 0.0020 + 0.0003 -0.0132 0.0095 -0.0051 0.0039 + 0.0009 + ( 42.94%) 0.6553* C 19 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0001 -0.0062 -0.0012 0.0003 -0.0000 + 0.1645 -0.0020 0.0023 0.6449 -0.0106 + 0.0135 0.7454 -0.0112 0.0155 -0.0033 + -0.0060 -0.0070 -0.0083 0.0022 0.0027 + -0.0061 -0.0057 -0.0056 -0.0046 0.0003 + -0.0050 -0.0116 0.0107 -0.0051 0.0021 + 0.0049 + 43. (0.98814) BD ( 1) C 18 - H 32 + ( 60.70%) 0.7791* C 18 s( 28.51%)p 2.50( 71.41%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0003 -0.5339 0.0083 0.0005 -0.0004 + 0.5578 -0.0121 -0.0024 0.4169 -0.0077 + -0.0024 -0.4784 0.0085 0.0020 -0.0165 + -0.0066 0.0143 0.0068 -0.0009 0.0054 + -0.0024 -0.0006 -0.0031 -0.0005 0.0078 + -0.0005 0.0061 0.0007 -0.0080 0.0030 + 0.0014 + ( 39.30%) 0.6269* H 32 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0016 -0.0006 -0.0165 -0.0105 + 0.0130 + 44. (0.98807) BD ( 1) C 19 - H 33 + ( 60.49%) 0.7778* C 19 s( 29.04%)p 2.44( 70.88%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0004 -0.5388 0.0070 0.0028 -0.0007 + -0.2448 0.0048 0.0032 0.6329 -0.0133 + -0.0053 -0.4980 0.0106 0.0036 0.0087 + 0.0037 -0.0107 -0.0028 0.0088 0.0086 + 0.0136 0.0058 -0.0043 -0.0010 0.0085 + 0.0032 0.0059 0.0074 0.0033 0.0011 + 0.0026 + ( 39.51%) 0.6286* H 33 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0008 -0.0010 0.0072 -0.0176 + 0.0142 + 45. (0.99913) CR ( 1) C 1 s(100.00%) + 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 + 46. (0.99947) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0004 -0.0000 0.0000 -0.0000 + -0.0004 0.0000 0.0000 0.0005 0.0000 + 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 + 47. (0.99952) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 -0.0000 0.0000 + -0.0002 0.0000 0.0000 0.0004 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 -0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 + 48. (0.99960) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0001 0.0000 0.0000 0.0003 -0.0000 + -0.0000 0.0003 -0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 49. (0.99959) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0003 -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 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 + 50. (0.99960) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0003 -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 0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 51. (0.99954) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0002 0.0000 -0.0000 -0.0003 0.0000 + 0.0000 -0.0001 0.0000 0.0000 0.0000 + -0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 52. (0.99947) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0004 -0.0000 0.0000 -0.0000 + 0.0002 -0.0000 -0.0000 0.0007 0.0000 + 0.0000 0.0003 0.0000 0.0000 -0.0000 + -0.0000 0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 0.0000 + 0.0000 + 53. (0.99953) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 0.0004 0.0000 + -0.0000 -0.0003 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 + 54. (0.99956) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0003 -0.0000 + -0.0000 -0.0003 0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 55. (0.99953) CR ( 1) C 11 s(100.00%) + 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 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 56. (0.99953) CR ( 1) C 12 s(100.00%) + 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 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0000 + 57. (0.99956) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 0.0000 0.0000 + -0.0001 -0.0000 0.0000 -0.0004 0.0000 + 0.0000 0.0001 -0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 + 58. (0.99960) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0003 0.0000 + 0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 + 59. (0.99959) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0003 0.0000 0.0000 0.0001 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 60. (0.99960) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0003 -0.0000 + -0.0000 0.0001 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 61. (0.99956) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 0.0000 0.0000 + 0.0001 -0.0000 -0.0000 0.0003 -0.0000 + -0.0000 0.0000 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 + 62. (0.99957) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0002 -0.0000 + 0.0000 0.0003 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + -0.0000 + 63. (0.99954) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0004 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 0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 -0.0000 + -0.0000 + 64. (0.12421) LP*( 1) C 1 s( 0.03%)p99.99( 99.75%)d 7.36( 0.19%) + f 1.18( 0.03%) + -0.0000 0.0161 0.0003 -0.0000 -0.0001 + 0.0176 -0.0148 -0.0020 -0.1276 -0.0039 + -0.0021 -0.9899 0.0176 -0.0208 -0.0040 + 0.0123 0.0099 0.0014 -0.0387 -0.0059 + 0.0054 -0.0040 0.0077 0.0004 0.0133 + 0.0038 0.0026 -0.0088 -0.0040 0.0034 + 0.0005 + 65. (0.09488) LP*( 2) C 1 s( 5.54%)p16.99( 94.17%)d 0.05( 0.27%) + f 0.00( 0.03%) + -0.0000 0.2353 0.0068 0.0037 -0.0015 + 0.2171 0.0005 -0.0001 -0.9370 0.0019 + 0.0002 0.1285 -0.0035 0.0003 0.0036 + 0.0092 0.0070 0.0160 0.0090 0.0051 + 0.0043 0.0195 0.0415 -0.0047 -0.0017 + -0.0016 0.0064 0.0031 -0.0040 0.0087 + -0.0103 + 66. (0.00109) RY*( 1) C 1 s( 0.05%)p99.99( 95.23%)d85.58( 4.54%) + f 3.35( 0.18%) + 0.0000 -0.0016 -0.0155 0.0167 0.0026 + 0.0136 0.7531 -0.0396 0.0020 0.0991 + -0.0122 -0.0246 -0.6103 0.0195 0.1665 + 0.0862 -0.0218 -0.0012 0.0356 0.0343 + -0.0616 -0.0577 -0.0119 -0.0088 -0.0067 + 0.0198 0.0040 0.0071 -0.0008 -0.0305 + -0.0185 + 67. (0.00094) RY*( 2) C 1 s( 1.03%)p83.30( 85.54%)d12.86( 13.20%) + f 0.22( 0.23%) + 0.0000 -0.0232 0.0806 0.0564 -0.0077 + 0.0017 0.1292 -0.0067 -0.0066 -0.9151 + 0.0250 0.0020 0.0106 0.0231 -0.0322 + -0.0628 0.0206 0.2479 0.0226 0.0447 + 0.0848 -0.2349 0.0022 0.0170 -0.0073 + 0.0170 0.0059 0.0164 -0.0308 -0.0201 + 0.0160 + 68. (0.00073) RY*( 3) C 1 s( 0.04%)p99.99( 49.02%)d99.99( 49.89%) + f25.90( 1.05%) + 0.0000 -0.0031 -0.0059 0.0189 0.0013 + -0.0132 0.3646 -0.0610 -0.0041 0.0125 + -0.0227 0.0035 0.5850 -0.1028 0.5845 + -0.2630 -0.0255 0.0474 -0.0891 0.0150 + -0.2562 0.1051 0.0156 -0.0053 0.0452 + -0.0886 -0.0101 0.0127 -0.0156 -0.0087 + -0.0017 + 69. (0.00021) RY*( 4) C 1 s( 0.38%)p99.99( 52.99%)d99.99( 45.71%) + f 2.47( 0.93%) + 0.0000 0.0005 0.0583 -0.0150 -0.0122 + 0.0529 0.5152 0.0770 0.0122 0.1236 + 0.0878 -0.0010 0.4763 0.0752 -0.6261 + 0.0755 0.0459 0.0001 0.1385 -0.0996 + 0.1645 -0.0211 0.0225 0.0140 0.0099 + 0.0746 0.0163 -0.0467 0.0050 0.0338 + 0.0042 + 70. (0.00021) RY*( 5) C 1 s( 5.51%)p 1.75( 9.66%)d14.81( 81.63%) + f 0.58( 3.20%) + 0.0000 -0.0072 0.1714 -0.1595 0.0148 + 0.0067 0.0252 0.0449 -0.0311 -0.1039 + -0.2864 0.0013 0.0039 0.0083 -0.0644 + 0.0700 0.3216 -0.1516 -0.0112 0.0012 + -0.2170 0.1865 -0.7255 0.2693 0.0196 + 0.0292 -0.1566 -0.0016 0.0675 0.0103 + -0.0402 + 71. (0.00015) RY*( 6) C 1 s( 2.72%)p 5.66( 15.41%)d29.33( 79.83%) + f 0.75( 2.04%) + -0.0000 -0.0007 0.1360 -0.0779 -0.0514 + -0.0112 -0.0238 -0.0894 0.0130 -0.1563 + 0.3370 -0.0018 -0.0746 -0.0416 -0.1848 + 0.0226 0.3019 -0.2490 0.0555 -0.0354 + -0.6659 0.1712 0.3597 -0.0637 -0.0150 + -0.0243 0.0273 -0.0469 0.1070 0.0238 + -0.0681 + 72. (0.00008) RY*( 7) C 1 s( 53.56%)p 0.33( 17.80%)d 0.52( 27.92%) + f 0.01( 0.73%) + 73. (0.00007) RY*( 8) C 1 s( 0.51%)p15.68( 8.02%)d99.99( 75.15%) + f31.88( 16.32%) + 74. (0.00004) RY*( 9) C 1 s( 0.45%)p74.18( 33.51%)d64.81( 29.28%) + f81.36( 36.76%) + 75. (0.00004) RY*(10) C 1 s( 2.14%)p 2.46( 5.26%)d41.42( 88.52%) + f 1.91( 4.09%) + 76. (0.00002) RY*(11) C 1 s( 0.59%)p54.09( 31.76%)d99.99( 64.38%) + f 5.58( 3.28%) + 77. (0.00002) RY*(12) C 1 s( 0.15%)p99.99( 57.62%)d59.53( 8.88%) + f99.99( 33.35%) + 78. (0.00003) RY*(13) C 1 s( 59.82%)p 0.00( 0.28%)d 0.35( 21.18%) + f 0.31( 18.73%) + 79. (0.00001) RY*(14) C 1 s( 9.04%)p 0.85( 7.71%)d 8.84( 79.98%) + f 0.36( 3.26%) + 80. (0.00000) RY*(15) C 1 s( 0.18%)p27.36( 4.86%)d99.99( 94.44%) + f 2.92( 0.52%) + 81. (0.00001) RY*(16) C 1 s( 7.77%)p 1.17( 9.10%)d10.66( 82.80%) + f 0.04( 0.33%) + 82. (0.00000) RY*(17) C 1 s( 97.48%)p 0.00( 0.14%)d 0.02( 2.32%) + f 0.00( 0.06%) + 83. (0.00001) RY*(18) C 1 s( 24.86%)p 1.93( 48.02%)d 1.03( 25.64%) + f 0.06( 1.48%) + 84. (0.00000) RY*(19) C 1 s( 11.88%)p 0.10( 1.14%)d 7.32( 86.94%) + f 0.00( 0.05%) + 85. (0.00000) RY*(20) C 1 s( 0.09%)p99.99( 17.23%)d69.70( 6.42%) + f99.99( 76.25%) + 86. (0.00000) RY*(21) C 1 s( 0.01%)p 1.00( 7.22%)d 1.56( 11.28%) + f11.29( 81.50%) + 87. (0.00000) RY*(22) C 1 s( 0.09%)p 4.96( 0.43%)d28.81( 2.48%) + f99.99( 97.01%) + 88. (0.00000) RY*(23) C 1 s( 0.06%)p99.99( 18.94%)d99.99( 6.38%) + f99.99( 74.62%) + 89. (0.00000) RY*(24) C 1 s( 2.35%)p 2.10( 4.93%)d 1.22( 2.86%) + f38.25( 89.86%) + 90. (0.00000) RY*(25) C 1 s( 5.93%)p 2.33( 13.80%)d 0.53( 3.13%) + f13.01( 77.14%) + 91. (0.00000) RY*(26) C 1 s( 13.45%)p 0.38( 5.12%)d 0.33( 4.45%) + f 5.72( 76.97%) + 92. (0.00366) RY*( 1) C 2 s( 3.60%)p24.40( 87.72%)d 2.39( 8.61%) + f 0.02( 0.08%) + -0.0000 0.0018 0.1848 0.0422 0.0052 + 0.0163 -0.6759 0.0155 0.0138 -0.6461 + -0.0147 -0.0086 0.0374 -0.0246 0.0187 + 0.1935 0.0329 0.0377 0.0534 -0.1094 + -0.1305 0.0964 -0.0062 -0.0677 -0.0179 + 0.0024 0.0003 -0.0038 0.0092 -0.0090 + -0.0163 + 93. (0.00151) RY*( 2) C 2 s( 2.94%)p30.38( 89.16%)d 2.68( 7.85%) + f 0.02( 0.05%) + 0.0000 -0.0031 0.1712 0.0005 -0.0066 + -0.0018 -0.6001 -0.0111 0.0044 0.7164 + -0.0298 0.0125 0.1145 -0.0631 -0.1530 + 0.1128 0.0308 0.0175 0.1144 -0.0693 + 0.0395 -0.1210 0.0733 -0.0412 0.0040 + -0.0013 -0.0096 -0.0082 -0.0161 -0.0060 + 0.0011 + 94. (0.00060) RY*( 3) C 2 s( 9.31%)p 7.73( 71.96%)d 1.96( 18.25%) + f 0.05( 0.48%) + -0.0000 0.0017 0.3041 -0.0254 -0.0027 + 0.0002 0.0416 -0.0491 -0.0094 0.0000 + 0.0375 0.0012 -0.8445 -0.0269 -0.1507 + 0.0962 0.1611 -0.1251 0.1549 -0.1158 + 0.2537 0.0475 0.0498 0.0488 -0.0026 + 0.0220 -0.0499 0.0260 0.0169 -0.0283 + 0.0089 + 95. (0.00054) RY*( 4) C 2 s( 30.73%)p 0.10( 2.95%)d 2.08( 63.83%) + f 0.08( 2.49%) + 0.0000 0.0044 0.5305 -0.1606 -0.0046 + 0.0125 -0.0210 0.0226 0.0095 0.0845 + -0.0653 -0.0061 0.0836 -0.0992 0.5329 + -0.3532 0.2734 -0.1748 -0.2134 0.0394 + -0.0885 0.1460 -0.1278 0.1780 -0.0057 + -0.0005 -0.0158 0.1351 -0.0130 -0.0619 + 0.0485 + 96. (0.00042) RY*( 5) C 2 s( 6.00%)p 1.57( 9.41%)d13.84( 83.10%) + f 0.25( 1.49%) + 0.0000 -0.0048 0.2336 0.0707 0.0209 + -0.0089 -0.0799 -0.1550 0.0163 -0.1272 + 0.0949 0.0127 0.0423 0.1904 0.1183 + -0.1177 -0.2609 0.2337 -0.1267 0.1994 + 0.5556 -0.5349 -0.1712 0.0211 0.0605 + -0.0355 -0.0232 -0.0631 -0.0333 -0.0165 + 0.0635 + 97. (0.00038) RY*( 6) C 2 s( 35.33%)p 0.80( 28.13%)d 0.99( 35.02%) + f 0.04( 1.52%) + 0.0000 0.0080 0.5913 -0.0604 -0.0013 + -0.0231 0.3288 -0.0623 -0.0108 -0.0905 + -0.0278 0.0094 0.3958 -0.0545 -0.4846 + 0.2034 -0.0489 -0.0746 -0.0422 -0.1572 + 0.0724 0.0659 0.1561 -0.0748 0.0309 + 0.0153 -0.0052 0.0211 -0.0090 -0.1160 + 0.0057 + 98. (0.00022) RY*( 7) C 2 s( 0.16%)p13.16( 2.14%)d99.99( 97.46%) + f 1.41( 0.23%) + 0.0000 0.0007 -0.0229 0.0327 0.0061 + -0.0033 -0.0101 -0.1102 0.0028 -0.0049 + 0.0529 -0.0029 0.0474 -0.0641 0.0649 + 0.4522 -0.0718 -0.1301 -0.0338 0.3194 + -0.0146 -0.0042 0.1857 0.7785 -0.0054 + -0.0232 -0.0206 0.0108 -0.0145 0.0310 + -0.0043 + 99. (0.00008) RY*( 8) C 2 s( 6.71%)p 0.95( 6.37%)d12.63( 84.77%) + f 0.32( 2.14%) + 100. (0.00008) RY*( 9) C 2 s( 5.66%)p 1.56( 8.82%)d14.24( 80.57%) + f 0.87( 4.94%) + 101. (0.00007) RY*(10) C 2 s( 2.89%)p 7.96( 23.01%)d23.91( 69.11%) + f 1.73( 4.99%) + 102. (0.00004) RY*(11) C 2 s( 24.35%)p 0.31( 7.58%)d 2.49( 60.68%) + f 0.30( 7.39%) + 103. (0.00004) RY*(12) C 2 s( 5.18%)p10.59( 54.90%)d 1.88( 9.73%) + f 5.83( 30.19%) + 104. (0.00001) RY*(13) C 2 s( 23.76%)p 0.10( 2.34%)d 3.08( 73.12%) + f 0.03( 0.78%) + 105. (0.00001) RY*(14) C 2 s( 1.56%)p44.13( 69.04%)d 9.37( 14.66%) + f 9.42( 14.74%) + 106. (0.00001) RY*(15) C 2 s( 26.90%)p 0.04( 1.16%)d 2.49( 67.09%) + f 0.18( 4.85%) + 107. (0.00000) RY*(16) C 2 s( 98.05%)p 0.00( 0.37%)d 0.01( 1.42%) + f 0.00( 0.15%) + 108. (0.00000) RY*(17) C 2 s( 9.75%)p 0.05( 0.47%)d 9.16( 89.35%) + f 0.04( 0.44%) + 109. (0.00000) RY*(18) C 2 s( 2.51%)p 2.26( 5.65%)d36.24( 90.78%) + f 0.43( 1.07%) + 110. (0.00000) RY*(19) C 2 s( 0.93%)p85.40( 79.72%)d10.55( 9.85%) + f10.17( 9.50%) + 111. (0.00000) RY*(20) C 2 s( 0.03%)p49.81( 1.36%)d99.99( 5.92%) + f99.99( 92.69%) + 112. (0.00000) RY*(21) C 2 s( 0.34%)p 0.47( 0.16%)d 3.30( 1.13%) + f99.99( 98.37%) + 113. (0.00000) RY*(22) C 2 s( 0.09%)p86.11( 8.04%)d22.28( 2.08%) + f99.99( 89.78%) + 114. (0.00000) RY*(23) C 2 s( 1.19%)p 3.17( 3.78%)d 6.77( 8.06%) + f73.05( 86.98%) + 115. (0.00000) RY*(24) C 2 s( 0.05%)p99.99( 12.92%)d99.99( 5.94%) + f99.99( 81.09%) + 116. (0.00001) RY*(25) C 2 s( 1.63%)p 8.90( 14.48%)d 3.97( 6.46%) + f47.61( 77.43%) + 117. (0.00000) RY*(26) C 2 s( 0.39%)p22.26( 8.72%)d12.24( 4.80%) + f99.99( 86.09%) + 118. (0.00243) RY*( 1) C 3 s( 1.81%)p45.80( 82.78%)d 8.47( 15.31%) + f 0.06( 0.11%) + 0.0000 0.0063 0.1331 0.0177 -0.0010 + 0.0134 0.7664 0.0546 0.0046 -0.1392 + 0.0183 -0.0117 -0.4642 -0.0427 -0.0463 + -0.1045 0.0754 -0.2042 0.0642 -0.0905 + -0.1426 0.2425 0.0278 0.0197 0.0069 + 0.0158 -0.0037 0.0198 0.0142 -0.0086 + -0.0098 + 119. (0.00094) RY*( 2) C 3 s( 1.81%)p45.13( 81.85%)d 8.87( 16.08%) + f 0.14( 0.26%) + -0.0000 -0.0007 0.1215 -0.0575 -0.0076 + -0.0101 0.2650 0.0352 -0.0174 0.7637 + 0.2089 -0.0083 0.3451 0.0249 -0.2867 + 0.1077 -0.0342 0.0054 0.1420 -0.1237 + -0.1286 0.0158 0.1054 -0.0493 -0.0099 + 0.0244 0.0154 0.0208 -0.0042 0.0079 + -0.0338 + 120. (0.00063) RY*( 3) C 3 s( 18.86%)p 2.77( 52.15%)d 1.45( 27.31%) + f 0.09( 1.68%) + -0.0000 0.0016 0.4307 -0.0553 -0.0023 + -0.0014 0.2626 -0.1166 -0.0065 -0.4272 + -0.0029 0.0006 0.4919 -0.1201 -0.2539 + 0.1079 0.0342 -0.0410 -0.1175 -0.1456 + 0.2800 -0.2471 -0.1237 -0.0660 -0.0153 + 0.0214 -0.0252 -0.0104 -0.0420 0.0515 + -0.1047 + 121. (0.00059) RY*( 4) C 3 s( 34.41%)p 0.82( 28.23%)d 1.03( 35.53%) + f 0.05( 1.84%) + 0.0000 0.0023 0.5719 -0.1293 -0.0171 + 0.0009 -0.2747 0.0054 0.0031 0.0146 + 0.0111 -0.0022 -0.4471 0.0804 -0.2731 + 0.2467 -0.2122 0.2226 -0.0302 0.0426 + 0.0947 0.0792 0.3227 -0.0563 -0.0491 + 0.0562 0.0699 -0.0279 0.0353 0.0090 + -0.0767 + 122. (0.00035) RY*( 5) C 3 s( 8.54%)p 2.74( 23.36%)d 7.68( 65.63%) + f 0.29( 2.47%) + -0.0000 -0.0107 0.2820 -0.0758 -0.0016 + -0.0182 0.1698 -0.0967 -0.0310 0.3818 + -0.1618 -0.0088 -0.1395 -0.0515 0.4254 + -0.2965 -0.0965 0.0574 -0.2341 0.2075 + 0.3829 -0.2868 -0.1608 0.1489 -0.0067 + -0.0008 0.0301 -0.1123 -0.0694 0.0720 + 0.0342 + 123. (0.00021) RY*( 6) C 3 s( 3.94%)p 0.98( 3.88%)d23.24( 91.54%) + f 0.16( 0.65%) + -0.0000 0.0015 0.1981 -0.0068 -0.0098 + -0.0054 -0.0019 0.0022 -0.0045 -0.0170 + 0.1101 0.0109 0.1555 0.0449 0.0828 + 0.1489 0.4689 0.1998 0.2243 0.4312 + 0.1422 0.4603 -0.1545 0.3664 0.0228 + -0.0341 0.0101 0.0067 -0.0214 -0.0439 + -0.0476 + 124. (0.00012) RY*( 7) C 3 s( 10.09%)p 1.07( 10.76%)d 7.30( 73.72%) + f 0.54( 5.43%) + -0.0000 0.0132 0.2758 0.1492 -0.0495 + -0.0199 -0.1383 -0.1715 -0.0092 0.1116 + -0.1965 0.0054 0.0794 0.0348 0.2812 + 0.0677 0.4598 -0.2429 -0.4186 -0.1905 + -0.2711 0.1580 0.1650 -0.2144 -0.1840 + 0.0423 0.0379 0.0892 -0.0177 -0.0912 + -0.0244 + 125. (0.00009) RY*( 8) C 3 s( 18.69%)p 0.34( 6.37%)d 3.77( 70.44%) + f 0.24( 4.49%) + 126. (0.00003) RY*( 9) C 3 s( 52.45%)p 0.08( 4.33%)d 0.49( 25.94%) + f 0.33( 17.28%) + 127. (0.00003) RY*(10) C 3 s( 0.39%)p99.99( 69.35%)d51.30( 19.95%) + f26.53( 10.31%) + 128. (0.00004) RY*(11) C 3 s( 4.41%)p 6.19( 27.31%)d15.18( 66.94%) + f 0.31( 1.35%) + 129. (0.00004) RY*(12) C 3 s( 3.63%)p 1.87( 6.79%)d23.86( 86.64%) + f 0.81( 2.94%) + 130. (0.00000) RY*(13) C 3 s( 1.12%)p 3.73( 4.18%)d84.09( 94.18%) + f 0.47( 0.53%) + 131. (0.00001) RY*(14) C 3 s( 0.85%)p99.61( 84.51%)d16.93( 14.36%) + f 0.32( 0.28%) + 132. (0.00000) RY*(15) C 3 s( 1.25%)p72.54( 90.45%)d 6.33( 7.89%) + f 0.33( 0.41%) + 133. (0.00000) RY*(16) C 3 s( 13.89%)p 0.42( 5.83%)d 5.67( 78.72%) + f 0.11( 1.56%) + 134. (0.00000) RY*(17) C 3 s( 98.17%)p 0.00( 0.07%)d 0.02( 1.66%) + f 0.00( 0.10%) + 135. (0.00001) RY*(18) C 3 s( 1.99%)p 2.71( 5.38%)d46.36( 92.14%) + f 0.25( 0.50%) + 136. (0.00000) RY*(19) C 3 s( 3.45%)p 0.46( 1.58%)d27.37( 94.56%) + f 0.12( 0.41%) + 137. (0.00000) RY*(20) C 3 s( 0.53%)p 0.48( 0.25%)d10.89( 5.74%) + f99.99( 93.47%) + 138. (0.00000) RY*(21) C 3 s( 1.78%)p 0.91( 1.62%)d 1.15( 2.06%) + f53.09( 94.54%) + 139. (0.00000) RY*(22) C 3 s( 1.09%)p 1.21( 1.32%)d 0.86( 0.93%) + f88.73( 96.66%) + 140. (0.00000) RY*(23) C 3 s( 0.81%)p 2.09( 1.69%)d 5.31( 4.30%) + f99.99( 93.20%) + 141. (0.00001) RY*(24) C 3 s( 1.43%)p 2.40( 3.43%)d 2.52( 3.60%) + f64.02( 91.54%) + 142. (0.00001) RY*(25) C 3 s( 0.25%)p 4.46( 1.10%)d 8.57( 2.11%) + f99.99( 96.55%) + 143. (0.00000) RY*(26) C 3 s( 14.45%)p 0.12( 1.80%)d 0.17( 2.39%) + f 5.63( 81.37%) + 144. (0.00253) RY*( 1) C 4 s( 2.01%)p41.31( 83.14%)d 7.32( 14.74%) + f 0.05( 0.11%) + -0.0000 0.0062 0.1131 0.0853 0.0050 + 0.0028 0.1360 0.0351 -0.0204 -0.7666 + -0.0415 -0.0127 -0.4691 -0.0403 0.0940 + -0.1567 0.0767 0.0127 -0.0886 0.2148 + 0.0099 -0.2279 -0.0115 0.0426 -0.0103 + 0.0021 0.0146 0.0104 -0.0212 0.0142 + 0.0015 + 145. (0.00102) RY*( 2) C 4 s( 0.04%)p99.99( 91.39%)d99.99( 8.50%) + f 1.88( 0.07%) + 0.0000 -0.0026 0.0001 0.0195 0.0019 + 0.0294 -0.8228 -0.2474 0.0069 -0.3353 + -0.0391 -0.0125 0.2192 0.1120 -0.1305 + 0.1252 -0.1408 0.1285 0.0495 -0.0112 + 0.0715 -0.0760 0.0257 -0.0429 0.0019 + 0.0064 -0.0059 0.0013 0.0199 -0.0088 + -0.0135 + 146. (0.00054) RY*( 3) C 4 s( 0.10%)p99.99( 73.80%)d99.99( 25.11%) + f10.24( 0.99%) + -0.0000 0.0000 0.0226 -0.0214 -0.0002 + -0.0089 -0.3210 0.0384 0.0065 0.3573 + -0.0562 -0.0135 -0.7000 0.1113 0.1570 + -0.0450 0.0335 -0.0595 0.2158 -0.1352 + 0.1295 -0.0952 0.3383 -0.1211 -0.0258 + -0.0533 -0.0409 0.0310 0.0314 0.0501 + -0.0172 + 147. (0.00046) RY*( 4) C 4 s( 64.60%)p 0.04( 2.38%)d 0.49( 31.95%) + f 0.02( 1.07%) + 0.0000 -0.0040 0.7805 -0.1920 0.0053 + 0.0102 -0.0972 -0.0241 0.0082 -0.0368 + -0.0994 -0.0027 0.0361 -0.0320 0.1174 + -0.1315 0.1444 -0.0672 0.1771 -0.1459 + -0.3202 0.3121 -0.0856 0.0562 -0.0289 + -0.0228 0.0060 0.0619 -0.0469 -0.0214 + 0.0527 + 148. (0.00023) RY*( 5) C 4 s( 2.19%)p 7.08( 15.50%)d36.74( 80.47%) + f 0.84( 1.84%) + -0.0000 -0.0087 0.1393 0.0370 0.0324 + -0.0272 0.3029 -0.1278 -0.0118 -0.1096 + 0.0269 0.0073 -0.1788 0.0356 -0.4043 + 0.4986 -0.1929 0.3866 0.3277 -0.2192 + -0.0550 0.0244 0.0301 -0.2144 0.0679 + 0.0211 -0.0422 0.0322 0.0869 -0.0505 + 0.0215 + 149. (0.00013) RY*( 6) C 4 s( 1.31%)p 2.77( 3.64%)d71.76( 94.36%) + f 0.52( 0.69%) + 0.0000 -0.0042 0.0499 0.1030 0.0058 + 0.0061 0.0198 0.1523 0.0006 -0.0710 + 0.0045 0.0032 0.0700 0.0529 0.1566 + 0.3650 -0.2463 -0.4539 0.0155 -0.3630 + -0.2466 -0.4094 0.0880 0.3886 0.0543 + -0.0204 -0.0194 0.0148 0.0258 -0.0234 + -0.0412 + 150. (0.00006) RY*( 7) C 4 s( 2.30%)p35.88( 82.69%)d 3.79( 8.72%) + f 2.73( 6.28%) + 151. (0.00006) RY*( 8) C 4 s( 26.56%)p 0.30( 8.05%)d 2.17( 57.72%) + f 0.29( 7.67%) + 152. (0.00003) RY*( 9) C 4 s( 51.88%)p 0.12( 6.21%)d 0.77( 40.20%) + f 0.03( 1.71%) + 153. (0.00003) RY*(10) C 4 s( 1.85%)p 8.18( 15.17%)d42.70( 79.19%) + f 2.04( 3.78%) + 154. (0.00000) RY*(11) C 4 s( 4.04%)p17.87( 72.17%)d 5.64( 22.78%) + f 0.25( 1.00%) + 155. (0.00001) RY*(12) C 4 s( 4.21%)p 2.22( 9.36%)d18.50( 77.90%) + f 2.02( 8.52%) + 156. (0.00000) RY*(13) C 4 s( 98.31%)p 0.00( 0.28%)d 0.01( 1.36%) + f 0.00( 0.05%) + 157. (0.00001) RY*(14) C 4 s( 0.06%)p99.99( 10.92%)d99.99( 89.00%) + f 0.32( 0.02%) + 158. (0.00000) RY*(15) C 4 s( 4.84%)p 0.48( 2.31%)d19.18( 92.84%) + f 0.00( 0.01%) + 159. (0.00001) RY*(16) C 4 s( 3.28%)p26.70( 87.58%)d 2.66( 8.74%) + f 0.12( 0.40%) + 160. (0.00001) RY*(17) C 4 s( 8.99%)p 1.80( 16.17%)d 8.31( 74.66%) + f 0.02( 0.19%) + 161. (0.00001) RY*(18) C 4 s( 4.92%)p 2.39( 11.73%)d16.88( 82.98%) + f 0.08( 0.37%) + 162. (0.00000) RY*(19) C 4 s( 10.16%)p 0.23( 2.37%)d 8.61( 87.43%) + f 0.00( 0.05%) + 163. (0.00000) RY*(20) C 4 s( 0.16%)p 2.25( 0.37%)d16.47( 2.70%) + f99.99( 96.77%) + 164. (0.00000) RY*(21) C 4 s( 1.43%)p 0.52( 0.75%)d 1.91( 2.72%) + f66.52( 95.10%) + 165. (0.00000) RY*(22) C 4 s( 0.04%)p 7.32( 0.31%)d27.60( 1.18%) + f99.99( 98.47%) + 166. (0.00000) RY*(23) C 4 s( 0.66%)p 0.46( 0.30%)d 8.55( 5.66%) + f99.99( 93.37%) + 167. (0.00000) RY*(24) C 4 s( 2.37%)p 0.99( 2.35%)d 1.13( 2.67%) + f39.10( 92.62%) + 168. (0.00000) RY*(25) C 4 s( 0.11%)p 7.16( 0.79%)d14.26( 1.58%) + f99.99( 97.52%) + 169. (0.00000) RY*(26) C 4 s( 3.61%)p 0.18( 0.64%)d 1.24( 4.48%) + f25.25( 91.27%) + 170. (0.00264) RY*( 1) C 5 s( 3.20%)p25.92( 82.83%)d 4.35( 13.91%) + f 0.02( 0.06%) + -0.0000 0.0067 0.1666 0.0642 0.0046 + -0.0189 -0.6781 -0.0606 -0.0157 -0.6009 + -0.0528 -0.0002 0.0182 0.0038 -0.1026 + 0.3025 0.0213 0.0667 -0.0283 -0.0912 + 0.0071 0.0322 0.0725 -0.1293 0.0027 + -0.0091 -0.0049 -0.0205 -0.0051 0.0033 + 0.0061 + 171. (0.00110) RY*( 2) C 5 s( 0.01%)p 1.00( 79.44%)d 0.25( 20.09%) + f 0.01( 0.46%) + 0.0000 0.0005 0.0062 0.0040 -0.0009 + -0.0139 0.4474 0.1626 0.0175 -0.5071 + -0.1872 0.0164 -0.4937 -0.1762 -0.0428 + 0.0236 -0.1562 0.1263 -0.1234 0.1026 + 0.2823 -0.2291 0.0086 -0.0124 -0.0300 + 0.0025 -0.0115 0.0056 0.0243 -0.0466 + -0.0279 + 172. (0.00039) RY*( 3) C 5 s( 2.20%)p31.69( 69.74%)d12.32( 27.12%) + f 0.43( 0.94%) + 0.0000 -0.0021 0.1475 -0.0152 0.0048 + 0.0002 0.3700 -0.0914 0.0017 -0.4188 + 0.0579 0.0111 0.6101 -0.0333 0.1268 + -0.0378 -0.2383 0.0496 -0.2139 0.0972 + -0.3113 0.1798 0.0061 0.0995 -0.0348 + 0.0474 -0.0455 -0.0056 0.0144 0.0553 + 0.0240 + 173. (0.00037) RY*( 4) C 5 s( 53.77%)p 0.16( 8.34%)d 0.69( 37.15%) + f 0.01( 0.74%) + 0.0000 -0.0064 0.7077 -0.1913 0.0117 + 0.0127 -0.1690 -0.0274 -0.0104 0.1782 + -0.1106 -0.0130 0.0915 -0.0363 0.2687 + -0.2031 -0.0454 0.0915 -0.1749 0.1560 + 0.2918 -0.2800 -0.1423 0.0942 -0.0346 + 0.0090 0.0250 -0.0487 -0.0085 0.0099 + -0.0540 + 174. (0.00034) RY*( 5) C 5 s( 16.09%)p 1.42( 22.79%)d 3.63( 58.32%) + f 0.17( 2.80%) + 0.0000 -0.0038 0.3870 -0.1051 0.0046 + -0.0171 0.1329 -0.0861 0.0237 -0.1837 + -0.0020 0.0179 -0.4039 0.0685 0.1867 + -0.1808 0.3067 -0.2916 0.1878 -0.1972 + -0.3002 0.4011 -0.0860 0.0634 0.1100 + -0.0030 0.0355 -0.0327 -0.0315 0.1042 + 0.0420 + 175. (0.00020) RY*( 6) C 5 s( 0.03%)p25.65( 0.79%)d99.99( 99.04%) + f 4.74( 0.15%) + -0.0000 -0.0001 -0.0066 0.0162 0.0013 + -0.0042 -0.0351 0.0119 0.0040 0.0299 + 0.0176 -0.0084 -0.0699 0.0171 0.1680 + 0.4352 -0.0359 -0.1845 0.1033 0.2444 + 0.0583 0.0305 0.2643 0.7700 -0.0029 + 0.0138 0.0235 -0.0115 0.0031 -0.0232 + 0.0046 + 176. (0.00007) RY*( 7) C 5 s( 5.56%)p12.99( 72.25%)d 2.06( 11.47%) + f 1.93( 10.72%) + 177. (0.00007) RY*( 8) C 5 s( 19.99%)p 0.66( 13.27%)d 3.01( 60.09%) + f 0.33( 6.65%) + 178. (0.00004) RY*( 9) C 5 s( 22.20%)p 0.52( 11.62%)d 2.59( 57.56%) + f 0.39( 8.62%) + 179. (0.00002) RY*(10) C 5 s( 40.23%)p 0.14( 5.72%)d 1.24( 49.79%) + f 0.11( 4.26%) + 180. (0.00001) RY*(11) C 5 s( 5.70%)p 9.99( 56.96%)d 5.91( 33.68%) + f 0.64( 3.65%) + 181. (0.00000) RY*(12) C 5 s( 2.19%)p13.28( 29.07%)d31.25( 68.41%) + f 0.15( 0.32%) + 182. (0.00000) RY*(13) C 5 s( 6.70%)p 1.35( 9.08%)d12.36( 82.86%) + f 0.20( 1.36%) + 183. (0.00000) RY*(14) C 5 s( 98.10%)p 0.00( 0.36%)d 0.01( 1.31%) + f 0.00( 0.23%) + 184. (0.00000) RY*(15) C 5 s( 0.32%)p 9.47( 3.04%)d99.99( 95.46%) + f 3.70( 1.19%) + 185. (0.00000) RY*(16) C 5 s( 1.01%)p89.27( 89.92%)d 8.67( 8.74%) + f 0.33( 0.34%) + 186. (0.00001) RY*(17) C 5 s( 2.61%)p 9.90( 25.82%)d27.27( 71.13%) + f 0.17( 0.44%) + 187. (0.00000) RY*(18) C 5 s( 0.30%)p 6.61( 1.98%)d99.99( 97.49%) + f 0.77( 0.23%) + 188. (0.00000) RY*(19) C 5 s( 1.74%)p 3.11( 5.40%)d50.02( 86.82%) + f 3.48( 6.04%) + 189. (0.00000) RY*(20) C 5 s( 0.54%)p 0.57( 0.31%)d 2.98( 1.61%) + f99.99( 97.55%) + 190. (0.00000) RY*(21) C 5 s( 0.20%)p 1.89( 0.37%)d 7.76( 1.53%) + f99.99( 97.91%) + 191. (0.00000) RY*(22) C 5 s( 0.41%)p 2.29( 0.93%)d 4.60( 1.87%) + f99.99( 96.80%) + 192. (0.00000) RY*(23) C 5 s( 9.94%)p 0.25( 2.53%)d 0.18( 1.81%) + f 8.63( 85.72%) + 193. (0.00000) RY*(24) C 5 s( 0.35%)p 8.35( 2.90%)d 4.02( 1.40%) + f99.99( 95.36%) + 194. (0.00000) RY*(25) C 5 s( 6.34%)p 0.58( 3.68%)d 1.11( 7.02%) + f13.10( 82.96%) + 195. (0.00000) RY*(26) C 5 s( 0.39%)p 3.16( 1.24%)d10.11( 3.95%) + f99.99( 94.42%) + 196. (0.00256) RY*( 1) C 6 s( 2.36%)p34.69( 81.72%)d 6.74( 15.88%) + f 0.02( 0.04%) + 0.0000 0.0072 0.1470 0.0435 0.0022 + -0.0197 -0.7444 -0.0649 0.0058 0.1875 + 0.0153 0.0125 0.4708 0.0358 0.0496 + -0.1816 0.1285 -0.2242 -0.0519 -0.0016 + -0.0754 0.2148 0.0213 0.0395 0.0146 + -0.0024 -0.0041 -0.0041 -0.0007 0.0052 + 0.0130 + 197. (0.00116) RY*( 2) C 6 s( 0.03%)p99.99( 78.92%)d99.99( 20.48%) + f21.37( 0.56%) + -0.0000 -0.0019 0.0159 0.0011 -0.0023 + 0.0120 -0.3327 -0.0895 0.0236 -0.7472 + -0.2336 0.0063 -0.2257 -0.0773 -0.2018 + 0.1702 0.0030 -0.0003 0.2052 -0.1491 + -0.2019 0.1525 0.0604 -0.0560 0.0007 + -0.0200 0.0087 -0.0341 -0.0419 0.0401 + 0.0253 + 198. (0.00052) RY*( 3) C 6 s( 0.02%)p99.99( 74.48%)d99.99( 24.58%) + f40.36( 0.91%) + 0.0000 -0.0001 0.0081 0.0127 0.0006 + 0.0069 0.3443 -0.0771 -0.0100 -0.3408 + 0.0302 0.0162 0.6952 -0.1400 0.1852 + -0.0522 -0.2122 0.0951 0.0056 0.0162 + -0.0895 0.0522 0.3602 -0.1183 0.0344 + -0.0422 -0.0387 0.0210 -0.0379 -0.0060 + -0.0524 + 199. (0.00038) RY*( 4) C 6 s( 22.13%)p 0.71( 15.76%)d 2.69( 59.62%) + f 0.11( 2.48%) + -0.0000 -0.0032 0.4674 -0.0519 0.0110 + 0.0150 -0.1685 0.0220 0.0280 -0.3460 + 0.0169 0.0073 -0.0857 -0.0180 0.2393 + -0.2395 -0.1662 0.1154 -0.2411 0.2549 + 0.4097 -0.3508 -0.1167 0.1140 0.0308 + 0.0543 -0.0070 0.0989 0.0871 -0.0484 + -0.0343 + 200. (0.00033) RY*( 5) C 6 s( 52.50%)p 0.15( 8.03%)d 0.71( 37.31%) + f 0.04( 2.17%) + 0.0000 -0.0069 0.7108 -0.1399 0.0147 + -0.0063 0.0591 -0.0792 -0.0221 0.2513 + -0.0072 -0.0093 0.0748 0.0328 -0.3518 + 0.3093 -0.2105 0.1569 0.2016 -0.1811 + 0.0248 0.0235 0.0666 -0.0750 -0.0095 + -0.0584 -0.0019 -0.0309 -0.0853 0.0321 + 0.0944 + 201. (0.00014) RY*( 6) C 6 s( 1.62%)p 2.05( 3.33%)d58.14( 94.29%) + f 0.47( 0.77%) + -0.0000 0.0016 0.0922 -0.0861 -0.0173 + 0.0080 0.0346 0.0052 -0.0013 -0.0191 + 0.1610 0.0019 -0.0753 0.0058 0.1299 + 0.1493 0.1866 0.3434 0.1230 0.5595 + -0.0261 0.5385 0.0645 0.3577 0.0000 + -0.0053 -0.0213 -0.0368 -0.0064 0.0760 + -0.0002 + 202. (0.00010) RY*( 7) C 6 s( 20.35%)p 0.82( 16.65%)d 2.88( 58.57%) + f 0.22( 4.42%) + -0.0000 0.0082 0.3939 -0.2014 -0.0882 + 0.0162 0.2519 -0.0582 0.0020 -0.1214 + 0.2170 -0.0077 -0.1418 0.1319 0.2645 + -0.1771 0.4223 -0.3223 -0.1296 -0.1499 + -0.3867 0.0502 -0.0167 -0.1029 0.1049 + 0.0124 -0.0047 -0.1519 0.0412 0.0885 + -0.0215 + 203. (0.00006) RY*( 8) C 6 s( 4.06%)p19.43( 78.88%)d 1.70( 6.88%) + f 2.51( 10.18%) + 204. (0.00003) RY*( 9) C 6 s( 18.67%)p 0.20( 3.81%)d 3.59( 67.00%) + f 0.56( 10.52%) + 205. (0.00000) RY*(10) C 6 s( 2.95%)p32.01( 94.49%)d 0.70( 2.07%) + f 0.17( 0.49%) + 206. (0.00001) RY*(11) C 6 s( 10.78%)p 0.39( 4.22%)d 7.79( 83.94%) + f 0.10( 1.07%) + 207. (0.00001) RY*(12) C 6 s( 21.00%)p 0.20( 4.27%)d 3.46( 72.67%) + f 0.10( 2.06%) + 208. (0.00000) RY*(13) C 6 s( 2.81%)p 1.25( 3.52%)d33.26( 93.35%) + f 0.11( 0.32%) + 209. (0.00000) RY*(14) C 6 s( 0.59%)p99.99( 97.23%)d 3.63( 2.15%) + f 0.05( 0.03%) + 210. (0.00001) RY*(15) C 6 s( 4.95%)p 0.85( 4.20%)d18.19( 90.03%) + f 0.17( 0.82%) + 211. (0.00001) RY*(16) C 6 s( 15.71%)p 0.39( 6.07%)d 4.86( 76.33%) + f 0.12( 1.89%) + 212. (0.00000) RY*(17) C 6 s( 98.64%)p 0.00( 0.22%)d 0.01( 1.11%) + f 0.00( 0.04%) + 213. (0.00001) RY*(18) C 6 s( 6.91%)p 2.02( 13.94%)d11.35( 78.35%) + f 0.12( 0.80%) + 214. (0.00000) RY*(19) C 6 s( 0.38%)p 4.87( 1.87%)d99.99( 97.65%) + f 0.25( 0.10%) + 215. (0.00000) RY*(20) C 6 s( 1.02%)p 0.47( 0.48%)d 1.76( 1.80%) + f94.73( 96.70%) + 216. (0.00000) RY*(21) C 6 s( 0.92%)p 0.48( 0.44%)d 1.33( 1.23%) + f99.99( 97.40%) + 217. (0.00000) RY*(22) C 6 s( 0.15%)p 3.45( 0.53%)d 2.31( 0.36%) + f99.99( 98.95%) + 218. (0.00000) RY*(23) C 6 s( 0.31%)p 3.83( 1.18%)d17.69( 5.44%) + f99.99( 93.07%) + 219. (0.00000) RY*(24) C 6 s( 1.03%)p 3.06( 3.15%)d 3.16( 3.25%) + f90.02( 92.57%) + 220. (0.00000) RY*(25) C 6 s( 0.29%)p 7.27( 2.14%)d 5.83( 1.71%) + f99.99( 95.85%) + 221. (0.00000) RY*(26) C 6 s( 9.88%)p 0.08( 0.81%)d 0.36( 3.60%) + f 8.68( 85.71%) + 222. (0.00263) RY*( 1) C 7 s( 0.88%)p95.39( 83.47%)d17.84( 15.61%) + f 0.05( 0.04%) + -0.0000 0.0033 0.0590 0.0725 -0.0013 + 0.0039 -0.0078 0.0376 0.0213 0.8121 + 0.0694 0.0074 0.4095 0.0270 -0.0746 + -0.0270 -0.0613 0.0914 -0.0726 0.1808 + 0.1282 -0.2851 0.0452 0.0022 -0.0009 + 0.0005 0.0066 0.0153 -0.0075 0.0081 + 0.0043 + 223. (0.00094) RY*( 2) C 7 s( 0.75%)p99.99( 85.57%)d18.05( 13.58%) + f 0.13( 0.09%) + -0.0000 -0.0014 0.0853 -0.0098 -0.0124 + -0.0212 0.8205 0.2401 -0.0098 0.1249 + 0.0717 0.0074 -0.3107 -0.0837 -0.2852 + 0.1431 -0.1016 0.0116 0.0782 -0.0745 + 0.0134 -0.0137 0.1066 -0.0144 0.0153 + 0.0112 0.0107 0.0122 -0.0017 0.0166 + 0.0065 + 224. (0.00055) RY*( 3) C 7 s( 50.94%)p 0.18( 8.95%)d 0.77( 39.03%) + f 0.02( 1.08%) + 0.0000 -0.0004 0.7049 -0.1119 0.0004 + 0.0032 -0.1840 -0.1004 0.0035 -0.0133 + 0.1030 -0.0006 0.1593 0.0967 -0.2787 + 0.2479 0.0098 0.1401 0.2539 -0.2001 + -0.2486 0.1503 0.1644 -0.1249 0.0090 + 0.0401 0.0418 -0.0046 -0.0008 0.0587 + -0.0627 + 225. (0.00050) RY*( 4) C 7 s( 0.77%)p99.65( 76.51%)d27.89( 21.41%) + f 1.70( 1.31%) + -0.0000 -0.0009 0.0796 -0.0366 -0.0020 + -0.0123 -0.2875 -0.0187 0.0049 0.4114 + -0.0165 -0.0089 -0.7124 0.0691 -0.1088 + -0.0311 0.0284 0.0715 -0.1695 0.1024 + -0.2067 0.1829 -0.2807 0.0351 -0.0129 + -0.0697 -0.0338 0.0282 0.0395 0.0435 + -0.0517 + 226. (0.00027) RY*( 5) C 7 s( 1.52%)p12.79( 19.47%)d50.30( 76.59%) + f 1.59( 2.42%) + -0.0000 -0.0098 0.0959 -0.0768 -0.0057 + -0.0291 0.3062 -0.1737 -0.0031 0.2221 + 0.0419 0.0120 0.1258 0.0535 0.3833 + -0.4139 0.3552 -0.2168 0.2419 -0.0347 + -0.2866 0.3542 -0.0820 0.0216 0.0253 + -0.0156 -0.0356 -0.0927 0.0678 -0.0856 + -0.0383 + 227. (0.00019) RY*( 6) C 7 s( 0.96%)p 5.92( 5.69%)d95.78( 92.05%) + f 1.34( 1.29%) + -0.0000 0.0046 0.0846 0.0491 0.0049 + -0.0042 0.0484 -0.1283 -0.0016 -0.0733 + 0.0784 -0.0068 -0.0901 -0.1358 -0.0119 + -0.1953 0.2942 0.5188 0.0843 0.2903 + 0.4734 0.1820 0.0071 -0.4217 0.0295 + -0.0019 0.0714 0.0451 -0.0629 -0.0223 + -0.0209 + 228. (0.00009) RY*( 7) C 7 s( 19.96%)p 1.28( 25.60%)d 2.58( 51.49%) + f 0.15( 2.95%) + 229. (0.00006) RY*( 8) C 7 s( 18.42%)p 1.19( 21.99%)d 2.93( 54.05%) + f 0.30( 5.54%) + 230. (0.00004) RY*( 9) C 7 s( 42.07%)p 0.11( 4.79%)d 1.17( 49.36%) + f 0.09( 3.78%) + 231. (0.00003) RY*(10) C 7 s( 4.48%)p10.04( 44.95%)d 9.91( 44.36%) + f 1.39( 6.21%) + 232. (0.00001) RY*(11) C 7 s( 23.53%)p 0.16( 3.71%)d 2.98( 70.01%) + f 0.12( 2.75%) + 233. (0.00002) RY*(12) C 7 s( 5.72%)p11.73( 67.06%)d 2.26( 12.91%) + f 2.50( 14.32%) + 234. (0.00001) RY*(13) C 7 s( 2.72%)p 2.10( 5.72%)d33.61( 91.30%) + f 0.10( 0.27%) + 235. (0.00000) RY*(14) C 7 s( 0.71%)p25.73( 18.18%)d99.99( 80.24%) + f 1.23( 0.87%) + 236. (0.00000) RY*(15) C 7 s( 2.24%)p 2.49( 5.59%)d40.84( 91.67%) + f 0.22( 0.49%) + 237. (0.00000) RY*(16) C 7 s( 98.11%)p 0.01( 1.18%)d 0.00( 0.48%) + f 0.00( 0.23%) + 238. (0.00000) RY*(17) C 7 s( 1.27%)p71.81( 91.09%)d 5.71( 7.24%) + f 0.31( 0.40%) + 239. (0.00001) RY*(18) C 7 s( 19.82%)p 0.37( 7.33%)d 3.67( 72.74%) + f 0.01( 0.11%) + 240. (0.00000) RY*(19) C 7 s( 0.02%)p33.06( 0.61%)d99.99( 99.35%) + f 1.04( 0.02%) + 241. (0.00000) RY*(20) C 7 s( 0.36%)p15.40( 5.57%)d 8.59( 3.11%) + f99.99( 90.95%) + 242. (0.00000) RY*(21) C 7 s( 0.80%)p 1.12( 0.89%)d 0.76( 0.60%) + f99.99( 97.71%) + 243. (0.00000) RY*(22) C 7 s( 0.03%)p24.04( 0.65%)d56.83( 1.53%) + f99.99( 97.80%) + 244. (0.00000) RY*(23) C 7 s( 0.09%)p31.18( 2.79%)d23.65( 2.11%) + f99.99( 95.01%) + 245. (0.00000) RY*(24) C 7 s( 1.28%)p 1.96( 2.52%)d 1.53( 1.96%) + f73.52( 94.24%) + 246. (0.00000) RY*(25) C 7 s( 1.31%)p 1.58( 2.07%)d 1.93( 2.53%) + f71.72( 94.09%) + 247. (0.00000) RY*(26) C 7 s( 1.32%)p 6.36( 8.40%)d 3.28( 4.33%) + f65.08( 85.95%) + 248. (0.00338) RY*( 1) C 8 s( 3.43%)p25.38( 87.14%)d 2.73( 9.37%) + f 0.02( 0.06%) + -0.0000 0.0017 0.1795 0.0456 0.0037 + -0.0216 0.8855 -0.0241 0.0065 -0.2916 + -0.0151 0.0075 0.0185 0.0218 -0.1170 + -0.0454 0.0702 -0.0036 -0.0248 0.1155 + -0.0611 0.2134 0.0035 -0.0988 0.0129 + -0.0096 0.0054 -0.0062 0.0036 0.0156 + -0.0035 + 249. (0.00155) RY*( 2) C 8 s( 3.09%)p28.43( 87.93%)d 2.88( 8.92%) + f 0.02( 0.06%) + 0.0000 -0.0024 0.1757 0.0005 -0.0072 + -0.0000 0.2320 0.0032 0.0030 0.8858 + -0.0209 -0.0132 -0.1877 0.0705 0.1377 + -0.1679 0.0710 0.0053 -0.0853 0.0626 + -0.1074 0.0225 0.1019 -0.0584 -0.0046 + 0.0074 -0.0066 0.0168 0.0035 0.0064 + 0.0102 + 250. (0.00066) RY*( 3) C 8 s( 5.72%)p13.40( 76.70%)d 3.04( 17.39%) + f 0.03( 0.19%) + -0.0000 0.0016 0.2381 -0.0239 0.0004 + 0.0029 -0.0546 0.0244 -0.0106 0.0580 + 0.0969 -0.0004 0.8631 0.0740 0.3129 + -0.0462 0.1689 -0.1224 -0.0740 0.0698 + 0.0336 0.1155 0.0715 0.0213 0.0079 + 0.0079 -0.0359 -0.0044 0.0016 -0.0007 + 0.0216 + 251. (0.00046) RY*( 4) C 8 s( 19.15%)p 0.33( 6.36%)d 3.78( 72.33%) + f 0.11( 2.16%) + -0.0000 0.0043 0.4024 -0.1713 -0.0126 + -0.0132 -0.0803 -0.0589 -0.0039 0.1071 + -0.1114 0.0108 -0.0320 0.1687 -0.4487 + 0.4266 0.3304 -0.3213 0.2994 -0.0367 + 0.1063 0.0292 -0.0685 0.1407 0.0152 + 0.0029 -0.0227 -0.0799 -0.1187 0.0009 + 0.0201 + 252. (0.00041) RY*( 5) C 8 s( 13.59%)p 0.52( 7.13%)d 5.75( 78.13%) + f 0.08( 1.15%) + 0.0000 -0.0043 0.3682 0.0054 0.0171 + -0.0082 0.1498 0.1260 0.0176 0.0126 + 0.0888 -0.0099 -0.0031 -0.1562 0.1121 + -0.1602 -0.1625 0.2018 0.1604 -0.1656 + 0.5876 -0.4364 -0.2565 0.1458 -0.0441 + 0.0472 -0.0178 0.0148 -0.0249 -0.0618 + 0.0486 + 253. (0.00039) RY*( 6) C 8 s( 43.08%)p 0.57( 24.66%)d 0.71( 30.59%) + f 0.04( 1.68%) + 0.0000 0.0087 0.6535 -0.0600 0.0042 + 0.0242 -0.2332 0.0508 0.0006 -0.2744 + 0.0187 -0.0093 -0.3346 0.0364 0.3623 + -0.1354 -0.1405 -0.0860 0.0313 0.0924 + -0.2761 0.1439 0.1278 -0.0797 -0.0174 + -0.0002 -0.0357 -0.0160 -0.0007 0.0069 + 0.1221 + 254. (0.00021) RY*( 7) C 8 s( 0.28%)p 6.95( 1.97%)d99.99( 97.63%) + f 0.40( 0.11%) + 0.0000 0.0006 -0.0313 0.0423 0.0081 + 0.0015 0.0104 0.0444 0.0037 -0.0018 + 0.1022 0.0026 -0.0520 0.0670 -0.0829 + -0.2545 -0.0824 0.0199 0.0127 -0.1417 + 0.0573 0.3822 0.2189 0.8246 0.0173 + 0.0218 -0.0064 0.0070 -0.0013 -0.0044 + -0.0160 + 255. (0.00008) RY*( 8) C 8 s( 6.92%)p 2.37( 16.40%)d10.67( 73.79%) + f 0.42( 2.90%) + 256. (0.00008) RY*( 9) C 8 s( 8.80%)p 1.04( 9.17%)d 8.83( 77.72%) + f 0.49( 4.30%) + 257. (0.00008) RY*(10) C 8 s( 3.11%)p 6.12( 19.06%)d24.41( 75.96%) + f 0.60( 1.87%) + 258. (0.00003) RY*(11) C 8 s( 0.47%)p24.29( 11.51%)d99.99( 85.74%) + f 4.79( 2.27%) + 259. (0.00003) RY*(12) C 8 s( 65.01%)p 0.09( 5.79%)d 0.27( 17.28%) + f 0.18( 11.93%) + 260. (0.00001) RY*(13) C 8 s( 0.39%)p26.58( 10.28%)d99.99( 89.28%) + f 0.14( 0.05%) + 261. (0.00001) RY*(14) C 8 s( 4.28%)p16.10( 68.89%)d 6.14( 26.26%) + f 0.13( 0.57%) + 262. (0.00000) RY*(15) C 8 s( 5.23%)p 0.71( 3.71%)d17.41( 90.99%) + f 0.01( 0.07%) + 263. (0.00000) RY*(16) C 8 s( 99.04%)p 0.00( 0.09%)d 0.01( 0.86%) + f 0.00( 0.01%) + 264. (0.00001) RY*(17) C 8 s( 3.95%)p17.86( 70.52%)d 6.36( 25.12%) + f 0.10( 0.41%) + 265. (0.00000) RY*(18) C 8 s( 0.25%)p11.75( 2.97%)d99.99( 96.75%) + f 0.09( 0.02%) + 266. (0.00001) RY*(19) C 8 s( 3.14%)p27.57( 86.47%)d 3.09( 9.68%) + f 0.23( 0.71%) + 267. (0.00000) RY*(20) C 8 s( 0.11%)p 8.06( 0.87%)d27.42( 2.94%) + f99.99( 96.08%) + 268. (0.00000) RY*(21) C 8 s( 1.69%)p 0.14( 0.24%)d 0.66( 1.11%) + f57.45( 96.96%) + 269. (0.00000) RY*(22) C 8 s( 0.43%)p 0.12( 0.05%)d 2.32( 1.00%) + f99.99( 98.52%) + 270. (0.00000) RY*(23) C 8 s( 0.39%)p 0.29( 0.11%)d 7.15( 2.78%) + f99.99( 96.72%) + 271. (0.00000) RY*(24) C 8 s( 2.29%)p 0.10( 0.24%)d 1.66( 3.80%) + f40.96( 93.68%) + 272. (0.00000) RY*(25) C 8 s( 1.11%)p 0.33( 0.36%)d 1.58( 1.75%) + f87.41( 96.78%) + 273. (0.00000) RY*(26) C 8 s( 5.10%)p 0.34( 1.73%)d 0.49( 2.49%) + f17.78( 90.67%) + 274. (0.00203) RY*( 1) C 9 s( 0.13%)p99.99( 86.63%)d99.99( 13.17%) + f 0.58( 0.07%) + 0.0000 0.0042 0.0327 0.0126 -0.0036 + -0.0143 -0.5683 -0.0491 -0.0010 -0.4781 + -0.0282 0.0106 0.5550 0.0565 -0.0838 + 0.2449 0.0515 -0.2372 0.0026 -0.0277 + 0.0306 0.0023 -0.0440 0.0459 -0.0119 + 0.0102 -0.0119 -0.0010 -0.0024 -0.0176 + 0.0047 + 275. (0.00094) RY*( 2) C 9 s( 0.02%)p99.99( 91.47%)d99.99( 8.27%) + f11.65( 0.25%) + -0.0000 -0.0065 0.0070 0.0105 -0.0032 + 0.0196 -0.7106 -0.1381 -0.0092 0.4703 + 0.0906 0.0107 -0.4009 0.0047 -0.0853 + 0.0319 0.0699 -0.1099 -0.1808 0.0755 + -0.1361 -0.0130 -0.0092 -0.0149 -0.0116 + 0.0236 -0.0290 -0.0064 -0.0045 -0.0237 + 0.0174 + 276. (0.00063) RY*( 3) C 9 s( 7.33%)p 8.94( 65.48%)d 3.55( 25.99%) + f 0.16( 1.20%) + -0.0000 0.0007 0.2689 -0.0310 0.0022 + 0.0045 -0.1238 0.1037 -0.0051 -0.5705 + 0.0607 -0.0005 -0.5343 0.1182 0.2906 + -0.2708 0.0166 -0.1333 0.1017 0.0571 + -0.0114 -0.1338 -0.2190 -0.0675 0.0229 + 0.0200 -0.0269 0.0496 -0.0110 0.0667 + -0.0577 + 277. (0.00048) RY*( 4) C 9 s( 62.45%)p 0.24( 14.93%)d 0.34( 21.19%) + f 0.02( 1.43%) + -0.0000 -0.0058 0.7716 -0.1694 -0.0206 + 0.0172 -0.1291 0.0640 -0.0070 0.2425 + -0.0338 0.0084 0.2611 -0.0019 0.2052 + -0.1347 -0.2624 0.2298 0.0436 0.0353 + 0.1209 0.0204 0.1084 -0.0064 0.0287 + -0.0655 0.0406 0.0426 0.0517 0.0484 + -0.0262 + 278. (0.00026) RY*( 5) C 9 s( 0.32%)p14.15( 4.51%)d99.99( 94.06%) + f 3.47( 1.11%) + -0.0000 0.0013 0.0531 0.0179 -0.0068 + 0.0258 -0.0622 0.0717 -0.0184 0.1319 + -0.0465 -0.0003 -0.1247 -0.0003 -0.0151 + 0.2254 0.3447 0.1283 0.3284 -0.3240 + 0.5480 -0.1825 -0.2395 0.3880 0.0257 + 0.0043 0.0763 0.0637 0.0029 -0.0215 + 0.0070 + 279. (0.00021) RY*( 6) C 9 s( 4.49%)p 1.79( 8.02%)d19.20( 86.09%) + f 0.31( 1.41%) + 0.0000 -0.0033 0.2112 0.0150 0.0017 + -0.0090 0.1094 -0.1744 0.0097 -0.1308 + 0.1336 -0.0126 -0.0402 -0.0298 0.2121 + 0.1539 0.5155 0.1797 -0.4279 0.0937 + -0.0320 0.5008 0.0171 0.2238 -0.0576 + 0.0343 -0.0420 -0.0718 0.0363 -0.0133 + 0.0338 + 280. (0.00009) RY*( 7) C 9 s( 28.60%)p 0.14( 4.15%)d 2.24( 64.17%) + f 0.11( 3.09%) + 281. (0.00009) RY*( 8) C 9 s( 0.91%)p20.06( 18.29%)d83.56( 76.20%) + f 5.04( 4.60%) + 282. (0.00005) RY*( 9) C 9 s( 2.61%)p 3.56( 9.28%)d32.22( 84.06%) + f 1.55( 4.05%) + 283. (0.00004) RY*(10) C 9 s( 3.00%)p 7.41( 22.23%)d24.65( 73.98%) + f 0.26( 0.79%) + 284. (0.00003) RY*(11) C 9 s( 61.83%)p 0.13( 7.79%)d 0.33( 20.24%) + f 0.16( 10.14%) + 285. (0.00002) RY*(12) C 9 s( 3.26%)p15.50( 50.57%)d10.59( 34.57%) + f 3.56( 11.60%) + 286. (0.00001) RY*(13) C 9 s( 0.42%)p99.99( 80.44%)d23.59( 9.97%) + f21.67( 9.16%) + 287. (0.00001) RY*(14) C 9 s( 5.08%)p 1.54( 7.83%)d17.04( 86.53%) + f 0.11( 0.56%) + 288. (0.00000) RY*(15) C 9 s( 1.62%)p 1.08( 1.75%)d59.27( 96.16%) + f 0.29( 0.47%) + 289. (0.00000) RY*(16) C 9 s( 98.44%)p 0.01( 0.51%)d 0.01( 0.87%) + f 0.00( 0.19%) + 290. (0.00001) RY*(17) C 9 s( 4.68%)p18.06( 84.58%)d 2.14( 10.01%) + f 0.16( 0.73%) + 291. (0.00000) RY*(18) C 9 s( 2.35%)p 4.73( 11.13%)d36.01( 84.67%) + f 0.79( 1.85%) + 292. (0.00000) RY*(19) C 9 s( 0.64%)p 3.90( 2.50%)d99.99( 96.74%) + f 0.18( 0.12%) + 293. (0.00000) RY*(20) C 9 s( 0.29%)p 4.88( 1.40%)d13.15( 3.78%) + f99.99( 94.54%) + 294. (0.00000) RY*(21) C 9 s( 0.97%)p 9.60( 9.27%)d 1.66( 1.60%) + f91.31( 88.16%) + 295. (0.00000) RY*(22) C 9 s( 1.83%)p 1.07( 1.96%)d 1.61( 2.95%) + f51.01( 93.26%) + 296. (0.00000) RY*(23) C 9 s( 0.52%)p11.45( 5.92%)d 2.83( 1.46%) + f99.99( 92.10%) + 297. (0.00000) RY*(24) C 9 s( 2.79%)p 1.10( 3.08%)d 0.63( 1.77%) + f33.06( 92.36%) + 298. (0.00000) RY*(25) C 9 s( 3.05%)p 0.38( 1.15%)d 0.23( 0.70%) + f31.18( 95.10%) + 299. (0.00000) RY*(26) C 9 s( 2.44%)p 2.26( 5.52%)d 0.17( 0.42%) + f37.54( 91.61%) + 300. (0.00207) RY*( 1) C 10 s( 0.41%)p99.99( 87.78%)d28.05( 11.61%) + f 0.47( 0.20%) + 0.0000 0.0027 0.0605 0.0218 0.0016 + 0.0092 0.2196 0.0070 -0.0130 -0.7255 + -0.0759 0.0070 0.5366 0.0957 -0.0218 + -0.0936 -0.0238 0.1486 -0.0001 -0.1350 + 0.0826 -0.2240 -0.0564 0.0765 -0.0219 + -0.0240 -0.0076 -0.0069 -0.0073 0.0132 + -0.0239 + 301. (0.00094) RY*( 2) C 10 s( 2.19%)p40.96( 89.52%)d 3.53( 7.72%) + f 0.26( 0.58%) + -0.0000 -0.0060 0.1472 0.0118 -0.0024 + -0.0247 0.8852 0.1010 -0.0042 -0.0185 + 0.0680 0.0071 -0.3093 -0.0061 0.0766 + 0.0074 -0.0104 0.0466 -0.0895 0.0509 + -0.2081 0.0676 0.0920 -0.0451 0.0176 + 0.0367 -0.0159 -0.0030 0.0082 -0.0228 + 0.0573 + 302. (0.00067) RY*( 3) C 10 s( 1.53%)p50.83( 77.89%)d12.99( 19.91%) + f 0.43( 0.67%) + 0.0000 0.0012 0.1190 -0.0342 0.0009 + -0.0072 -0.2359 -0.0057 -0.0096 -0.5297 + 0.1637 -0.0097 -0.6265 0.1517 -0.0793 + 0.1686 0.0610 0.0292 0.1071 -0.0414 + -0.1159 0.0655 -0.3520 0.0708 -0.0199 + -0.0243 0.0230 0.0248 -0.0361 0.0064 + 0.0564 + 303. (0.00049) RY*( 4) C 10 s( 53.53%)p 0.15( 8.11%)d 0.68( 36.33%) + f 0.04( 2.03%) + -0.0000 0.0028 0.6984 -0.2180 0.0046 + -0.0103 -0.1159 -0.0201 -0.0014 0.0026 + 0.0592 0.0075 0.2503 -0.0301 -0.2228 + 0.2014 0.3323 -0.1426 -0.1019 0.1569 + -0.2420 0.1521 0.1416 -0.0750 0.0471 + 0.0807 0.0020 -0.0288 -0.0497 -0.0546 + 0.0728 + 304. (0.00026) RY*( 5) C 10 s( 4.65%)p 2.28( 10.58%)d17.63( 81.90%) + f 0.62( 2.88%) + -0.0000 0.0034 0.1783 -0.1194 -0.0200 + -0.0344 0.2248 -0.0512 0.0035 0.1729 + 0.0297 0.0056 -0.0720 -0.1243 -0.3261 + 0.1356 0.1301 -0.1881 0.3931 -0.2046 + 0.5597 -0.2873 -0.1622 0.1533 0.0902 + 0.0044 0.0890 0.0584 -0.0784 0.0261 + -0.0497 + 305. (0.00014) RY*( 6) C 10 s( 20.22%)p 0.86( 17.39%)d 3.02( 61.11%) + f 0.06( 1.27%) + -0.0000 -0.0086 0.4039 0.1967 -0.0166 + -0.0076 -0.0673 0.0366 0.0097 -0.0668 + -0.3245 -0.0046 -0.1823 -0.1577 -0.1688 + -0.6129 -0.3042 -0.0691 -0.0659 0.2191 + 0.1936 0.1246 -0.0210 0.0623 -0.0255 + -0.0902 -0.0223 0.0261 0.0358 0.0139 + -0.0360 + 306. (0.00014) RY*( 7) C 10 s( 15.84%)p 0.76( 12.01%)d 4.48( 70.87%) + f 0.08( 1.29%) + -0.0000 0.0007 0.3619 0.1646 -0.0176 + -0.0033 -0.0394 0.1266 0.0128 0.1799 + 0.1348 -0.0076 0.0608 0.2191 0.3650 + 0.0124 0.0238 0.5805 0.1697 -0.0217 + 0.2630 0.0860 -0.1932 -0.3077 -0.0049 + 0.0117 0.0807 0.0481 0.0099 0.0410 + -0.0460 + 307. (0.00007) RY*( 8) C 10 s( 1.06%)p19.38( 20.62%)d66.23( 70.48%) + f 7.36( 7.83%) + 308. (0.00006) RY*( 9) C 10 s( 5.75%)p 2.36( 13.55%)d13.29( 76.36%) + f 0.76( 4.34%) + 309. (0.00005) RY*(10) C 10 s( 4.46%)p 1.69( 7.55%)d18.70( 83.43%) + f 1.02( 4.56%) + 310. (0.00002) RY*(11) C 10 s( 0.86%)p68.95( 59.46%)d27.37( 23.60%) + f18.64( 16.08%) + 311. (0.00001) RY*(12) C 10 s( 2.12%)p36.34( 76.86%)d 9.90( 20.95%) + f 0.04( 0.08%) + 312. (0.00002) RY*(13) C 10 s( 61.30%)p 0.01( 0.89%)d 0.48( 29.45%) + f 0.14( 8.36%) + 313. (0.00000) RY*(14) C 10 s( 98.85%)p 0.01( 0.53%)d 0.01( 0.51%) + f 0.00( 0.11%) + 314. (0.00000) RY*(15) C 10 s( 1.96%)p 2.39( 4.69%)d47.12( 92.48%) + f 0.45( 0.87%) + 315. (0.00001) RY*(16) C 10 s( 0.10%)p99.99( 82.63%)d99.99( 16.82%) + f 4.34( 0.45%) + 316. (0.00000) RY*(17) C 10 s( 8.18%)p 0.53( 4.30%)d10.68( 87.30%) + f 0.03( 0.22%) + 317. (0.00001) RY*(18) C 10 s( 1.36%)p 7.42( 10.06%)d65.21( 88.46%) + f 0.09( 0.13%) + 318. (0.00000) RY*(19) C 10 s( 3.81%)p 0.95( 3.63%)d24.21( 92.33%) + f 0.06( 0.22%) + 319. (0.00000) RY*(20) C 10 s( 1.80%)p 0.31( 0.55%)d 2.60( 4.67%) + f51.78( 92.98%) + 320. (0.00000) RY*(21) C 10 s( 1.97%)p 1.51( 2.98%)d 1.20( 2.37%) + f47.04( 92.68%) + 321. (0.00000) RY*(22) C 10 s( 0.50%)p 2.64( 1.31%)d 6.84( 3.40%) + f99.99( 94.79%) + 322. (0.00000) RY*(23) C 10 s( 0.57%)p 2.17( 1.24%)d11.86( 6.79%) + f99.99( 91.39%) + 323. (0.00000) RY*(24) C 10 s( 0.51%)p 4.00( 2.03%)d12.87( 6.54%) + f99.99( 90.92%) + 324. (0.00000) RY*(25) C 10 s( 1.39%)p 2.82( 3.92%)d 1.64( 2.28%) + f66.47( 92.40%) + 325. (0.00000) RY*(26) C 10 s( 5.17%)p 0.06( 0.32%)d 0.37( 1.92%) + f17.93( 92.59%) + 326. (0.00328) RY*( 1) C 11 s( 3.62%)p23.44( 84.84%)d 3.18( 11.50%) + f 0.01( 0.05%) + 0.0000 0.0059 0.1778 0.0673 0.0007 + 0.0157 -0.8861 -0.0081 -0.0018 0.2453 + -0.0253 0.0036 -0.0424 0.0142 0.1586 + -0.1231 -0.0822 0.0450 -0.0082 0.1099 + -0.0942 0.1759 0.0835 -0.0832 0.0172 + -0.0043 0.0094 0.0013 -0.0003 0.0092 + 0.0024 + 327. (0.00216) RY*( 2) C 11 s( 0.00%)p 1.00( 94.11%)d 0.06( 5.82%) + f 0.00( 0.07%) + 0.0000 -0.0001 0.0022 0.0046 0.0001 + 0.0005 0.2412 0.0197 0.0001 0.9348 + 0.0358 -0.0091 0.0852 -0.0048 -0.0842 + 0.1904 -0.0019 0.0246 -0.0078 0.0017 + -0.0485 0.1087 -0.0003 -0.0060 -0.0091 + 0.0001 -0.0063 0.0053 -0.0066 -0.0159 + -0.0158 + 328. (0.00076) RY*( 3) C 11 s( 0.65%)p99.99( 71.00%)d42.07( 27.38%) + f 1.50( 0.98%) + -0.0000 0.0012 0.0642 -0.0485 -0.0061 + -0.0012 0.1772 -0.0343 0.0044 0.1001 + -0.2652 -0.0087 -0.7367 0.2329 0.4142 + -0.0758 -0.2440 -0.0422 0.0422 0.0247 + 0.1574 -0.0431 0.0311 -0.0720 0.0466 + 0.0238 0.0646 0.0416 -0.0160 -0.0285 + 0.0068 + 329. (0.00063) RY*( 4) C 11 s( 1.32%)p47.17( 62.47%)d26.39( 34.95%) + f 0.95( 1.26%) + -0.0000 0.0017 0.0866 -0.0754 -0.0069 + -0.0054 0.1088 -0.0249 -0.0069 0.0098 + -0.3528 0.0044 0.6112 0.3376 0.4048 + -0.1625 -0.1958 0.3032 0.0421 -0.0486 + 0.0865 -0.0949 0.0702 -0.0580 0.0932 + 0.0108 0.0434 0.0094 0.0285 -0.0313 + -0.0011 + 330. (0.00041) RY*( 5) C 11 s( 1.84%)p11.32( 20.88%)d40.70( 75.08%) + f 1.19( 2.20%) + 0.0000 0.0022 0.1279 0.0438 0.0124 + 0.0100 -0.1433 -0.3992 0.0003 0.0636 + -0.0744 0.0056 0.0128 0.1379 -0.2073 + 0.0469 0.1050 -0.0565 0.4997 -0.1089 + 0.4916 -0.0960 -0.1805 0.3827 0.0077 + -0.0372 0.0457 0.0731 0.0415 0.0440 + -0.0971 + 331. (0.00032) RY*( 6) C 11 s( 13.51%)p 0.51( 6.90%)d 5.79( 78.19%) + f 0.10( 1.41%) + -0.0000 -0.0005 0.3351 -0.1509 -0.0035 + -0.0063 0.1399 -0.1723 0.0060 -0.0412 + 0.0724 0.0110 0.0412 -0.1043 0.0706 + -0.2225 -0.2552 -0.1194 -0.2871 -0.0070 + -0.1386 0.4322 -0.0772 0.5946 -0.0097 + -0.0201 0.0035 0.0333 0.0190 -0.0745 + 0.0809 + 332. (0.00028) RY*( 7) C 11 s( 51.47%)p 0.05( 2.66%)d 0.89( 45.58%) + f 0.01( 0.30%) + -0.0000 -0.0101 0.6905 -0.1942 0.0111 + -0.0006 0.0149 0.1293 -0.0060 -0.0383 + 0.0028 0.0006 0.0515 -0.0740 -0.1899 + 0.2053 -0.1561 -0.0824 -0.2042 0.1292 + 0.2510 -0.1971 -0.2655 -0.3401 -0.0109 + 0.0075 0.0029 0.0508 0.0120 -0.0019 + -0.0084 + 333. (0.00022) RY*( 8) C 11 s( 4.11%)p 1.73( 7.12%)d20.88( 85.80%) + f 0.72( 2.97%) + -0.0000 -0.0033 0.1922 -0.0642 0.0056 + 0.0015 -0.0050 0.0276 0.0074 0.0528 + 0.1156 -0.0175 -0.1620 0.1662 0.1083 + -0.1329 0.6789 0.4380 -0.3488 -0.1172 + 0.1024 -0.0794 -0.0702 0.1369 0.0235 + -0.0088 -0.0137 -0.1315 0.1069 0.0023 + 0.0129 + 334. (0.00018) RY*( 9) C 11 s( 10.38%)p 3.75( 38.96%)d 4.55( 47.26%) + f 0.33( 3.40%) + 0.0000 0.0071 0.3060 0.0935 -0.0374 + -0.0023 0.1282 0.1220 -0.0000 0.0389 + 0.3666 0.0001 -0.0194 -0.4711 0.2799 + -0.2215 -0.0536 0.1922 0.4688 -0.0799 + -0.0266 -0.1800 0.2147 0.0022 -0.0199 + 0.0089 -0.0830 -0.0736 0.1332 -0.0040 + 0.0589 + 335. (0.00010) RY*(10) C 11 s( 4.57%)p 2.93( 13.41%)d16.61( 75.89%) + f 1.34( 6.13%) + 0.0000 0.0008 0.1020 0.1868 -0.0202 + -0.0017 0.1064 -0.2159 -0.0120 -0.0811 + 0.2156 0.0039 0.1438 0.0476 0.3810 + 0.1860 0.3304 -0.3734 0.0388 0.1003 + 0.2093 0.4276 0.1052 -0.2851 0.0794 + 0.0186 0.1026 -0.0447 -0.0431 -0.1992 + -0.0233 + 336. (0.00011) RY*(11) C 11 s( 23.11%)p 0.86( 19.88%)d 2.29( 53.00%) + f 0.17( 4.02%) + 0.0000 0.0026 0.4133 0.2441 -0.0260 + 0.0001 0.1236 0.0444 0.0072 -0.1022 + -0.2481 -0.0052 -0.0884 0.3188 -0.3197 + 0.0623 0.1512 0.0796 0.2994 -0.0659 + -0.4351 0.2272 0.2349 -0.0683 0.0166 + 0.0156 -0.0094 0.0308 -0.0548 0.0593 + 0.1792 + 337. (0.00008) RY*(12) C 11 s( 0.94%)p48.48( 45.50%)d49.74( 46.68%) + f 7.34( 6.89%) + 338. (0.00003) RY*(13) C 11 s( 72.30%)p 0.01( 0.70%)d 0.30( 21.33%) + f 0.08( 5.67%) + 339. (0.00002) RY*(14) C 11 s( 1.84%)p14.00( 25.74%)d34.88( 64.12%) + f 4.52( 8.30%) + 340. (0.00002) RY*(15) C 11 s( 0.41%)p36.51( 14.88%)d99.99( 73.35%) + f27.88( 11.36%) + 341. (0.00001) RY*(16) C 11 s( 0.08%)p99.99( 81.01%)d99.99( 18.81%) + f 1.18( 0.10%) + 342. (0.00000) RY*(17) C 11 s( 99.57%)p 0.00( 0.05%)d 0.00( 0.36%) + f 0.00( 0.02%) + 343. (0.00000) RY*(18) C 11 s( 0.24%)p 0.24( 0.06%)d99.99( 98.93%) + f 3.21( 0.77%) + 344. (0.00001) RY*(19) C 11 s( 3.68%)p 0.29( 1.05%)d25.81( 94.89%) + f 0.11( 0.39%) + 345. (0.00000) RY*(20) C 11 s( 0.09%)p 9.50( 0.86%)d12.14( 1.10%) + f99.99( 97.95%) + 346. (0.00000) RY*(21) C 11 s( 2.12%)p 0.11( 0.24%)d 1.24( 2.62%) + f44.77( 95.01%) + 347. (0.00000) RY*(22) C 11 s( 0.35%)p 2.43( 0.85%)d 9.91( 3.46%) + f99.99( 95.34%) + 348. (0.00000) RY*(23) C 11 s( 0.18%)p 3.09( 0.55%)d30.61( 5.44%) + f99.99( 93.83%) + 349. (0.00001) RY*(24) C 11 s( 0.29%)p10.16( 2.90%)d14.29( 4.08%) + f99.99( 92.73%) + 350. (0.00001) RY*(25) C 11 s( 2.02%)p 0.64( 1.30%)d 4.76( 9.60%) + f43.21( 87.09%) + 351. (0.00001) RY*(26) C 11 s( 1.40%)p 1.62( 2.27%)d10.44( 14.59%) + f58.45( 81.74%) + 352. (0.00376) RY*( 1) C 12 s( 4.40%)p19.48( 85.64%)d 2.26( 9.92%) + f 0.01( 0.03%) + -0.0000 0.0073 0.2036 0.0494 0.0016 + -0.0141 0.8933 0.0026 0.0035 -0.2400 + 0.0006 0.0016 0.0244 -0.0010 0.1076 + -0.1036 -0.0072 -0.0030 0.0178 -0.0347 + -0.1849 0.1805 0.0922 0.0071 0.0002 + -0.0046 0.0014 0.0039 0.0093 -0.0101 + 0.0110 + 353. (0.00221) RY*( 2) C 12 s( 0.01%)p 1.00( 94.41%)d 0.06( 5.47%) + f 0.00( 0.11%) + -0.0000 -0.0000 -0.0026 0.0073 0.0000 + -0.0006 -0.2121 -0.0028 -0.0025 -0.7382 + 0.0019 -0.0093 0.5946 0.0231 -0.0937 + 0.1344 0.0764 -0.1099 -0.0232 0.0307 + -0.0484 0.0779 0.0086 -0.0042 -0.0050 + -0.0036 -0.0034 -0.0101 0.0071 0.0238 + 0.0180 + 354. (0.00088) RY*( 3) C 12 s( 0.00%)p 1.00( 37.47%)d 1.63( 60.94%) + f 0.04( 1.59%) + -0.0000 0.0001 0.0011 0.0059 -0.0001 + 0.0008 0.0828 -0.1032 0.0034 0.3350 + -0.3951 0.0018 0.2915 -0.0625 -0.6712 + 0.0720 -0.0528 -0.0115 -0.0104 0.0097 + -0.3857 0.0425 -0.0002 0.0030 -0.0854 + -0.0198 -0.0895 -0.0079 0.0098 0.0033 + 0.0025 + 355. (0.00072) RY*( 4) C 12 s( 0.01%)p 1.00( 79.37%)d 0.24( 19.41%) + f 0.02( 1.20%) + -0.0000 0.0000 0.0096 -0.0014 0.0009 + 0.0033 0.1080 0.0587 0.0122 0.4765 + 0.2006 0.0018 0.7119 0.0661 0.2839 + -0.2093 0.0781 -0.1410 -0.0117 0.0391 + 0.1686 -0.1168 0.0014 -0.0029 0.0501 + 0.0070 0.0566 -0.0519 0.0270 -0.0357 + -0.0397 + 356. (0.00049) RY*( 5) C 12 s( 9.80%)p 1.50( 14.71%)d 7.51( 73.60%) + f 0.19( 1.90%) + -0.0000 0.0014 0.3111 -0.0295 0.0171 + -0.0091 0.1572 0.3350 0.0020 -0.0439 + -0.0899 0.0033 -0.0067 0.0020 -0.3929 + 0.0793 0.0091 0.0478 -0.1551 0.1735 + 0.6856 -0.1273 -0.0863 0.1585 -0.0019 + -0.0064 0.0020 0.0173 0.0384 -0.0907 + 0.0945 + 357. (0.00027) RY*( 6) C 12 s( 4.67%)p 1.08( 5.05%)d19.22( 89.72%) + f 0.12( 0.55%) + -0.0000 -0.0041 0.2074 -0.0605 0.0029 + -0.0031 0.0272 -0.2130 0.0013 -0.0090 + 0.0625 -0.0096 -0.0043 0.0174 -0.1352 + 0.0996 -0.0165 -0.2583 0.1630 -0.7816 + 0.2001 -0.1932 0.0258 -0.2942 0.0021 + -0.0192 0.0013 -0.0189 -0.0403 -0.0491 + 0.0277 + 358. (0.00023) RY*( 7) C 12 s( 67.99%)p 0.17( 11.27%)d 0.25( 16.97%) + f 0.06( 3.76%) + 0.0000 0.0016 0.8030 -0.1855 -0.0276 + 0.0072 -0.2664 0.0976 -0.0060 0.0525 + 0.1488 -0.0014 -0.0254 0.0812 0.0421 + -0.1142 -0.1981 -0.0620 0.0569 0.1020 + -0.2790 0.1227 0.0669 0.0276 0.0199 + -0.1332 0.0411 0.0533 0.1105 0.0465 + -0.0245 + 359. (0.00019) RY*( 8) C 12 s( 6.49%)p 4.73( 30.72%)d 9.55( 61.95%) + f 0.13( 0.84%) + 0.0000 0.0032 0.2536 0.0001 -0.0239 + 0.0048 -0.0891 -0.1394 0.0113 0.0729 + -0.4176 0.0076 0.0630 -0.3097 0.2872 + 0.1559 0.5033 0.3097 -0.1865 -0.1293 + 0.0871 0.1152 0.3006 0.0278 -0.0691 + -0.0387 0.0153 0.0353 0.0160 -0.0035 + -0.0203 + 360. (0.00016) RY*( 9) C 12 s( 0.11%)p99.99( 42.61%)d99.99( 50.89%) + f59.05( 6.39%) + -0.0000 -0.0015 0.0026 0.0325 0.0042 + -0.0001 0.0315 0.1427 0.0017 0.1041 + 0.6133 0.0048 -0.0127 0.1327 -0.2632 + 0.2337 0.4970 0.2591 -0.1065 -0.1080 + -0.1670 0.1310 -0.0522 -0.0129 -0.0497 + 0.0194 0.0693 0.1030 -0.0641 0.1502 + 0.1376 + 361. (0.00016) RY*(10) C 12 s( 4.36%)p 1.05( 4.58%)d20.87( 90.89%) + f 0.04( 0.17%) + 0.0000 0.0123 -0.1112 0.1692 -0.0489 + -0.0053 -0.0450 -0.0007 -0.0032 0.0004 + 0.1797 -0.0019 -0.0410 0.0987 -0.1617 + -0.0855 -0.1586 -0.1182 -0.2100 0.0116 + 0.0539 -0.0314 0.8847 0.0746 -0.0007 + 0.0148 0.0004 0.0267 0.0007 -0.0278 + -0.0016 + 362. (0.00007) RY*(11) C 12 s( 3.13%)p 1.93( 6.04%)d24.92( 78.02%) + f 4.09( 12.81%) + 363. (0.00006) RY*(12) C 12 s( 5.51%)p 5.93( 32.65%)d 9.55( 52.60%) + f 1.68( 9.25%) + 364. (0.00004) RY*(13) C 12 s( 62.40%)p 0.25( 15.64%)d 0.25( 15.46%) + f 0.10( 6.49%) + 365. (0.00003) RY*(14) C 12 s( 0.49%)p12.12( 5.98%)d99.99( 84.22%) + f18.88( 9.31%) + 366. (0.00001) RY*(15) C 12 s( 12.02%)p 1.52( 18.33%)d 5.77( 69.38%) + f 0.02( 0.27%) + 367. (0.00001) RY*(16) C 12 s( 0.34%)p99.99( 93.13%)d18.22( 6.14%) + f 1.15( 0.39%) + 368. (0.00000) RY*(17) C 12 s( 99.25%)p 0.00( 0.13%)d 0.01( 0.61%) + f 0.00( 0.00%) + 369. (0.00001) RY*(18) C 12 s( 10.47%)p 0.76( 7.95%)d 7.72( 80.80%) + f 0.07( 0.78%) + 370. (0.00000) RY*(19) C 12 s( 0.20%)p16.36( 3.31%)d99.99( 96.15%) + f 1.65( 0.33%) + 371. (0.00000) RY*(20) C 12 s( 0.00%)p 1.00( 0.31%)d 7.70( 2.39%) + f99.99( 97.29%) + 372. (0.00001) RY*(21) C 12 s( 1.24%)p 1.05( 1.31%)d 1.39( 1.72%) + f77.22( 95.73%) + 373. (0.00000) RY*(22) C 12 s( 0.14%)p 7.01( 0.97%)d12.37( 1.70%) + f99.99( 97.19%) + 374. (0.00000) RY*(23) C 12 s( 0.18%)p 6.11( 1.10%)d30.20( 5.44%) + f99.99( 93.28%) + 375. (0.00000) RY*(24) C 12 s( 0.42%)p 9.12( 3.85%)d 9.43( 3.99%) + f99.99( 91.74%) + 376. (0.00000) RY*(25) C 12 s( 3.04%)p 0.57( 1.74%)d 3.58( 10.88%) + f27.76( 84.34%) + 377. (0.00001) RY*(26) C 12 s( 3.41%)p 0.54( 1.85%)d 3.09( 10.53%) + f24.69( 84.21%) + 378. (0.00255) RY*( 1) C 13 s( 1.96%)p43.46( 85.07%)d 6.53( 12.79%) + f 0.10( 0.19%) + -0.0000 0.0027 0.1311 0.0485 0.0044 + -0.0112 -0.2850 -0.0143 0.0184 0.8617 + 0.0924 0.0017 0.1282 0.0347 0.1225 + -0.2224 0.0251 -0.0714 -0.0093 0.0364 + -0.0026 -0.2305 0.0511 -0.0233 -0.0060 + -0.0276 0.0072 0.0015 0.0092 -0.0084 + -0.0292 + 379. (0.00089) RY*( 2) C 13 s( 5.43%)p13.62( 73.94%)d 3.65( 19.82%) + f 0.15( 0.81%) + -0.0000 -0.0016 0.2327 -0.0117 -0.0039 + 0.0257 -0.7753 -0.1842 0.0044 -0.2577 + -0.0242 0.0029 -0.1916 0.0070 0.1250 + -0.0739 -0.0200 -0.0106 0.0438 -0.0486 + -0.3544 0.1917 0.0995 -0.0095 -0.0062 + -0.0453 0.0251 0.0041 0.0065 0.0196 + -0.0705 + 380. (0.00067) RY*( 3) C 13 s( 0.16%)p99.99( 78.66%)d99.99( 20.63%) + f 3.45( 0.55%) + 0.0000 -0.0005 0.0351 -0.0189 0.0024 + 0.0055 0.0735 0.0289 0.0035 0.1865 + -0.0645 -0.0067 -0.8366 0.2037 -0.1100 + 0.1545 -0.0276 -0.1593 -0.3457 0.0678 + 0.0109 -0.0105 -0.1408 0.0024 -0.0144 + 0.0347 -0.0053 0.0608 -0.0053 0.0121 + -0.0144 + 381. (0.00052) RY*( 4) C 13 s( 38.14%)p 0.62( 23.64%)d 0.97( 36.98%) + f 0.03( 1.24%) + 0.0000 0.0007 0.6013 -0.1404 0.0101 + -0.0126 0.4406 0.0037 -0.0049 0.1277 + 0.1410 -0.0023 0.0449 0.0623 -0.0090 + -0.0188 -0.0246 -0.0191 0.1173 -0.1016 + -0.4746 0.3350 -0.0555 0.0619 -0.0331 + -0.0510 -0.0259 -0.0010 0.0207 0.0324 + -0.0806 + 382. (0.00032) RY*( 5) C 13 s( 8.26%)p 1.63( 13.50%)d 9.16( 75.68%) + f 0.31( 2.56%) + -0.0000 -0.0074 0.2575 -0.1258 0.0204 + 0.0283 -0.2579 0.1139 0.0104 0.0840 + -0.0829 0.0051 0.1957 0.0486 -0.5703 + 0.5908 -0.1252 0.0393 0.1105 -0.0126 + 0.0901 -0.1373 -0.1389 0.0812 0.0172 + 0.0567 -0.0049 -0.0076 -0.0722 0.1216 + 0.0449 + 383. (0.00019) RY*( 6) C 13 s( 1.61%)p 8.73( 14.04%)d51.50( 82.86%) + f 0.92( 1.49%) + -0.0000 0.0010 0.1224 0.0319 -0.0091 + 0.0021 0.0021 -0.0632 -0.0066 -0.1238 + -0.0221 0.0055 0.1915 0.2896 0.1801 + 0.0080 -0.4284 -0.7108 -0.0538 -0.1678 + 0.2061 -0.0059 -0.0638 -0.1725 0.0567 + -0.0519 -0.0083 -0.0122 -0.0801 -0.0447 + 0.0178 + 384. (0.00014) RY*( 7) C 13 s( 36.55%)p 0.26( 9.42%)d 1.41( 51.66%) + f 0.06( 2.37%) + 0.0000 -0.0010 0.6019 0.0392 -0.0411 + 0.0216 -0.0105 -0.1324 -0.0120 -0.1685 + 0.1921 -0.0021 -0.0927 -0.0450 -0.0234 + -0.2362 0.1524 0.1708 -0.0687 0.0247 + 0.6274 -0.0632 0.0697 0.0111 0.0415 + 0.0517 0.0917 0.0461 0.0097 -0.0249 + 0.0898 + 385. (0.00004) RY*( 8) C 13 s( 0.50%)p31.57( 15.64%)d99.99( 81.63%) + f 4.52( 2.24%) + 386. (0.00004) RY*( 9) C 13 s( 3.14%)p13.00( 40.86%)d10.81( 33.96%) + f 7.01( 22.04%) + 387. (0.00005) RY*(10) C 13 s( 56.69%)p 0.04( 2.13%)d 0.66( 37.25%) + f 0.07( 3.93%) + 388. (0.00003) RY*(11) C 13 s( 6.05%)p 0.78( 4.72%)d12.13( 73.40%) + f 2.61( 15.82%) + 389. (0.00002) RY*(12) C 13 s( 28.22%)p 1.04( 29.31%)d 1.28( 36.13%) + f 0.22( 6.34%) + 390. (0.00001) RY*(13) C 13 s( 1.50%)p58.03( 87.29%)d 7.08( 10.64%) + f 0.37( 0.56%) + 391. (0.00000) RY*(14) C 13 s( 0.84%)p13.72( 11.55%)d99.99( 85.34%) + f 2.69( 2.26%) + 392. (0.00000) RY*(15) C 13 s( 0.36%)p 0.96( 0.35%)d99.99( 99.09%) + f 0.56( 0.20%) + 393. (0.00000) RY*(16) C 13 s( 96.70%)p 0.00( 0.19%)d 0.03( 2.85%) + f 0.00( 0.26%) + 394. (0.00000) RY*(17) C 13 s( 5.34%)p 2.52( 13.44%)d15.17( 80.98%) + f 0.04( 0.24%) + 395. (0.00000) RY*(18) C 13 s( 1.09%)p71.15( 77.59%)d18.82( 20.53%) + f 0.73( 0.79%) + 396. (0.00000) RY*(19) C 13 s( 0.84%)p 0.99( 0.84%)d99.99( 98.27%) + f 0.06( 0.05%) + 397. (0.00000) RY*(20) C 13 s( 0.50%)p 2.21( 1.12%)d 2.48( 1.25%) + f99.99( 97.13%) + 398. (0.00000) RY*(21) C 13 s( 0.43%)p 9.15( 3.90%)d 6.43( 2.74%) + f99.99( 92.94%) + 399. (0.00000) RY*(22) C 13 s( 0.36%)p 0.90( 0.33%)d14.32( 5.20%) + f99.99( 94.11%) + 400. (0.00000) RY*(23) C 13 s( 0.19%)p 3.38( 0.63%)d11.13( 2.09%) + f99.99( 97.09%) + 401. (0.00000) RY*(24) C 13 s( 0.10%)p 6.51( 0.66%)d31.73( 3.24%) + f99.99( 95.99%) + 402. (0.00001) RY*(25) C 13 s( 0.48%)p 1.53( 0.74%)d29.21( 14.09%) + f99.99( 84.69%) + 403. (0.00001) RY*(26) C 13 s( 4.61%)p 2.36( 10.87%)d 2.28( 10.50%) + f16.05( 74.02%) + 404. (0.00266) RY*( 1) C 14 s( 2.08%)p39.76( 82.70%)d 7.27( 15.11%) + f 0.05( 0.10%) + -0.0000 0.0068 0.1395 0.0359 0.0018 + 0.0171 0.6115 0.0594 0.0164 0.6427 + 0.0367 0.0049 0.1856 0.0096 -0.1165 + 0.3389 -0.0393 0.0786 -0.0485 0.0509 + 0.0214 -0.0171 0.0866 -0.0425 0.0125 + 0.0225 0.0126 -0.0006 -0.0067 -0.0131 + -0.0006 + 405. (0.00112) RY*( 2) C 14 s( 0.06%)p99.99( 81.15%)d99.99( 18.15%) + f10.09( 0.64%) + -0.0000 -0.0017 0.0125 0.0217 -0.0016 + -0.0216 0.6186 0.2170 0.0182 -0.5875 + -0.1654 0.0013 -0.0913 -0.0111 -0.0785 + 0.0425 -0.0457 0.0303 0.0669 -0.0475 + -0.3192 0.2450 -0.0425 0.0098 -0.0101 + 0.0006 -0.0168 -0.0279 0.0036 -0.0353 + -0.0628 + 406. (0.00056) RY*( 3) C 14 s( 0.15%)p99.99( 76.55%)d99.99( 22.83%) + f 3.10( 0.47%) + 0.0000 -0.0003 0.0371 -0.0123 0.0006 + 0.0020 0.0515 -0.0116 0.0022 0.1886 + -0.0244 -0.0163 -0.8342 0.1743 0.0974 + -0.0462 -0.3241 0.1495 -0.2562 0.0314 + -0.0272 -0.0132 -0.1426 0.0376 -0.0117 + -0.0203 0.0047 -0.0131 -0.0590 -0.0190 + 0.0129 + 407. (0.00043) RY*( 4) C 14 s( 30.51%)p 0.54( 16.53%)d 1.68( 51.26%) + f 0.06( 1.70%) + 0.0000 -0.0035 0.5513 -0.0316 0.0110 + -0.0270 0.2549 0.0186 0.0175 -0.2608 + 0.1741 0.0018 -0.0141 0.0212 0.1599 + -0.1462 0.0897 -0.0748 -0.0329 0.0586 + 0.4607 -0.4683 -0.1084 0.0648 0.0120 + -0.0791 0.0502 0.0513 0.0129 0.0393 + 0.0608 + 408. (0.00035) RY*( 5) C 14 s( 50.60%)p 0.16( 8.10%)d 0.76( 38.37%) + f 0.06( 2.92%) + 0.0000 -0.0063 0.6861 -0.1876 0.0060 + 0.0141 -0.1745 0.0929 -0.0217 0.1899 + 0.0354 -0.0022 0.0625 -0.0003 0.1966 + -0.1991 0.0342 -0.0006 0.1141 -0.1291 + -0.3538 0.3788 -0.0604 0.0476 -0.0103 + 0.0649 -0.0405 -0.0492 0.0099 -0.1351 + -0.0500 + 409. (0.00016) RY*( 6) C 14 s( 0.13%)p 3.76( 0.48%)d99.99( 98.87%) + f 4.14( 0.53%) + 0.0000 -0.0008 0.0213 0.0286 0.0008 + 0.0008 -0.0043 0.0202 0.0005 0.0234 + -0.0148 -0.0076 -0.0477 0.0355 0.0475 + 0.0646 -0.3363 -0.6301 0.2944 0.5733 + 0.0858 0.1813 0.0356 0.1232 0.0332 + 0.0142 -0.0160 0.0101 0.0565 0.0138 + -0.0153 + 410. (0.00010) RY*( 7) C 14 s( 9.92%)p 2.27( 22.53%)d 6.34( 62.93%) + f 0.47( 4.62%) + 0.0000 0.0086 0.3001 -0.0323 -0.0894 + -0.0105 -0.2862 0.2896 -0.0165 -0.1478 + 0.1760 -0.0046 -0.0606 0.0520 -0.6832 + 0.2988 -0.1305 0.0514 -0.1300 0.0643 + -0.0146 -0.0360 0.1676 -0.0542 0.0422 + 0.0171 0.0677 0.0175 -0.0716 0.1581 + -0.0955 + 411. (0.00004) RY*( 8) C 14 s( 77.61%)p 0.01( 1.04%)d 0.18( 14.09%) + f 0.09( 7.26%) + 412. (0.00003) RY*( 9) C 14 s( 7.73%)p 2.41( 18.66%)d 9.13( 70.57%) + f 0.39( 3.04%) + 413. (0.00003) RY*(10) C 14 s( 4.19%)p11.93( 49.93%)d10.54( 44.11%) + f 0.42( 1.78%) + 414. (0.00001) RY*(11) C 14 s( 4.31%)p12.22( 52.73%)d 9.78( 42.20%) + f 0.17( 0.75%) + 415. (0.00001) RY*(12) C 14 s( 0.54%)p25.42( 13.85%)d99.99( 85.12%) + f 0.89( 0.48%) + 416. (0.00001) RY*(13) C 14 s( 2.28%)p23.71( 54.17%)d18.81( 42.97%) + f 0.25( 0.58%) + 417. (0.00000) RY*(14) C 14 s( 0.30%)p17.82( 5.38%)d99.99( 94.23%) + f 0.29( 0.09%) + 418. (0.00000) RY*(15) C 14 s( 0.07%)p17.38( 1.21%)d99.99( 98.56%) + f 2.27( 0.16%) + 419. (0.00000) RY*(16) C 14 s( 0.11%)p99.99( 98.18%)d15.64( 1.70%) + f 0.10( 0.01%) + 420. (0.00000) RY*(17) C 14 s( 98.23%)p 0.00( 0.30%)d 0.01( 1.42%) + f 0.00( 0.05%) + 421. (0.00001) RY*(18) C 14 s( 1.72%)p 7.76( 13.32%)d49.22( 84.55%) + f 0.23( 0.40%) + 422. (0.00000) RY*(19) C 14 s( 2.28%)p 0.44( 1.01%)d42.37( 96.64%) + f 0.03( 0.06%) + 423. (0.00000) RY*(20) C 14 s( 0.25%)p 0.29( 0.07%)d 3.68( 0.93%) + f99.99( 98.75%) + 424. (0.00000) RY*(21) C 14 s( 0.72%)p 0.29( 0.20%)d 4.40( 3.16%) + f99.99( 95.91%) + 425. (0.00000) RY*(22) C 14 s( 0.28%)p 0.66( 0.18%)d 8.39( 2.33%) + f99.99( 97.21%) + 426. (0.00000) RY*(23) C 14 s( 0.12%)p 0.37( 0.04%)d 6.86( 0.82%) + f99.99( 99.01%) + 427. (0.00000) RY*(24) C 14 s( 0.03%)p12.31( 0.35%)d30.31( 0.85%) + f99.99( 98.77%) + 428. (0.00000) RY*(25) C 14 s( 2.73%)p 0.39( 1.07%)d 2.20( 6.01%) + f33.00( 90.19%) + 429. (0.00000) RY*(26) C 14 s( 3.09%)p 0.20( 0.62%)d 0.60( 1.85%) + f30.59( 94.45%) + 430. (0.00265) RY*( 1) C 15 s( 3.81%)p21.99( 83.76%)d 3.24( 12.36%) + f 0.02( 0.07%) + -0.0000 0.0063 0.1861 0.0581 0.0076 + 0.0245 0.8788 0.0816 -0.0066 -0.2385 + -0.0217 0.0006 0.0253 0.0025 0.0233 + -0.1622 -0.0124 0.0011 -0.0243 -0.0444 + -0.0393 0.2803 0.0904 -0.0759 0.0015 + 0.0192 -0.0056 -0.0064 -0.0096 0.0080 + -0.0076 + 431. (0.00111) RY*( 2) C 15 s( 0.00%)p 1.00( 78.44%)d 0.27( 20.84%) + f 0.01( 0.72%) + 0.0000 -0.0000 -0.0006 0.0015 -0.0000 + 0.0066 -0.2051 -0.0814 0.0251 -0.7770 + -0.3053 0.0055 -0.1844 -0.0640 0.2962 + -0.2495 0.0698 -0.0607 -0.0088 0.0087 + 0.1703 -0.1435 0.0032 -0.0028 -0.0170 + -0.0067 -0.0303 0.0090 -0.0006 0.0543 + 0.0544 + 432. (0.00063) RY*( 3) C 15 s( 0.00%)p 1.00( 80.17%)d 0.24( 19.59%) + f 0.00( 0.24%) + -0.0000 -0.0000 0.0005 0.0005 0.0001 + 0.0014 0.0725 -0.0158 0.0034 0.1774 + -0.0382 -0.0170 -0.8448 0.2221 0.0638 + -0.0231 -0.3899 0.1427 0.1232 -0.0027 + 0.0550 -0.0089 -0.0145 0.0213 -0.0081 + 0.0042 0.0219 -0.0358 0.0195 0.0090 + 0.0072 + 433. (0.00040) RY*( 4) C 15 s( 64.24%)p 0.01( 0.56%)d 0.53( 34.03%) + f 0.02( 1.18%) + 0.0000 -0.0069 0.7701 -0.2215 0.0122 + -0.0013 0.0021 0.0718 0.0011 -0.0108 + -0.0161 -0.0002 -0.0014 0.0040 -0.2334 + 0.1745 -0.0069 -0.0014 -0.0862 0.0383 + 0.3885 -0.2814 -0.0957 0.0844 0.0008 + -0.0085 0.0022 -0.0159 -0.0334 0.0711 + -0.0730 + 434. (0.00035) RY*( 5) C 15 s( 0.02%)p99.99( 27.01%)d99.99( 70.29%) + f99.99( 2.68%) + 0.0000 -0.0001 0.0127 -0.0031 0.0002 + -0.0102 0.1284 -0.0229 -0.0385 0.4814 + -0.0896 -0.0087 0.1047 -0.0273 0.4481 + -0.5457 0.1065 -0.1328 -0.0161 0.0166 + 0.2670 -0.3217 0.0027 -0.0056 -0.0524 + -0.0204 -0.0874 0.0011 0.0082 0.0913 + 0.0872 + 435. (0.00018) RY*( 6) C 15 s( 0.24%)p 0.80( 0.19%)d99.99( 99.50%) + f 0.30( 0.07%) + 0.0000 -0.0005 0.0244 0.0422 -0.0001 + -0.0019 -0.0061 0.0182 -0.0014 -0.0058 + -0.0008 0.0080 0.0367 -0.0088 -0.0464 + -0.1121 0.1059 0.2026 0.3438 0.8089 + 0.0565 0.1448 0.1193 0.3422 -0.0001 + -0.0120 0.0015 -0.0079 -0.0147 -0.0114 + 0.0129 + 436. (0.00010) RY*( 7) C 15 s( 24.34%)p 0.93( 22.59%)d 1.98( 48.13%) + f 0.20( 4.94%) + 0.0000 0.0070 0.4842 -0.0144 -0.0935 + -0.0159 -0.2760 0.3659 0.0043 0.0751 + -0.0987 -0.0005 -0.0086 0.0112 0.2902 + -0.1242 -0.0249 0.0037 0.0203 -0.0320 + -0.4955 0.2133 0.2780 -0.1063 0.0075 + 0.1042 -0.0277 -0.0042 0.0156 -0.1354 + 0.1382 + 437. (0.00004) RY*( 8) C 15 s( 33.43%)p 0.03( 1.09%)d 1.74( 58.03%) + f 0.22( 7.45%) + 438. (0.00003) RY*( 9) C 15 s( 0.00%)p 1.00( 23.30%)d 2.66( 61.95%) + f 0.63( 14.75%) + 439. (0.00001) RY*(10) C 15 s( 54.42%)p 0.16( 8.90%)d 0.64( 34.70%) + f 0.04( 1.98%) + 440. (0.00001) RY*(11) C 15 s( 0.58%)p99.99( 63.38%)d44.64( 25.86%) + f17.58( 10.18%) + 441. (0.00000) RY*(12) C 15 s( 0.02%)p99.99( 16.70%)d99.99( 83.23%) + f 3.74( 0.06%) + 442. (0.00000) RY*(13) C 15 s( 0.06%)p29.41( 1.81%)d99.99( 98.10%) + f 0.55( 0.03%) + 443. (0.00000) RY*(14) C 15 s( 0.17%)p 7.36( 1.24%)d99.99( 98.35%) + f 1.47( 0.25%) + 444. (0.00000) RY*(15) C 15 s( 11.12%)p 6.73( 74.90%)d 1.25( 13.93%) + f 0.00( 0.05%) + 445. (0.00000) RY*(16) C 15 s( 98.92%)p 0.00( 0.25%)d 0.01( 0.80%) + f 0.00( 0.03%) + 446. (0.00000) RY*(17) C 15 s( 1.55%)p 3.91( 6.06%)d59.61( 92.35%) + f 0.02( 0.03%) + 447. (0.00000) RY*(18) C 15 s( 0.10%)p99.99( 99.69%)d 1.19( 0.11%) + f 1.02( 0.10%) + 448. (0.00000) RY*(19) C 15 s( 3.69%)p 0.06( 0.21%)d26.03( 95.98%) + f 0.03( 0.12%) + 449. (0.00000) RY*(20) C 15 s( 0.01%)p 1.00( 0.41%)d 2.81( 1.16%) + f99.99( 98.42%) + 450. (0.00000) RY*(21) C 15 s( 1.32%)p 0.41( 0.53%)d 1.10( 1.45%) + f73.41( 96.70%) + 451. (0.00000) RY*(22) C 15 s( 0.20%)p 1.85( 0.37%)d15.41( 3.04%) + f99.99( 96.39%) + 452. (0.00000) RY*(23) C 15 s( 0.47%)p10.32( 4.83%)d 1.54( 0.72%) + f99.99( 93.98%) + 453. (0.00000) RY*(24) C 15 s( 0.78%)p 1.19( 0.93%)d 1.02( 0.80%) + f99.99( 97.48%) + 454. (0.00001) RY*(25) C 15 s( 0.08%)p26.13( 2.03%)d99.99( 12.01%) + f99.99( 85.89%) + 455. (0.00001) RY*(26) C 15 s( 0.52%)p 1.91( 0.99%)d23.76( 12.34%) + f99.99( 86.15%) + 456. (0.00266) RY*( 1) C 16 s( 2.06%)p40.26( 82.75%)d 7.34( 15.09%) + f 0.05( 0.10%) + -0.0000 0.0068 0.1378 0.0388 0.0019 + 0.0068 0.2099 0.0323 -0.0229 -0.8669 + -0.0623 -0.0041 -0.1625 -0.0066 0.0384 + -0.1544 0.0066 -0.0526 -0.0563 0.0707 + 0.1121 -0.3030 0.0885 -0.0493 -0.0101 + 0.0138 -0.0228 -0.0064 -0.0010 0.0011 + 0.0124 + 457. (0.00111) RY*( 2) C 16 s( 0.07%)p99.99( 81.64%)d99.99( 17.67%) + f 9.10( 0.63%) + -0.0000 -0.0018 0.0100 0.0242 -0.0015 + -0.0280 0.8286 0.2688 -0.0049 0.1933 + 0.0341 -0.0031 0.1320 0.0270 0.3097 + -0.2321 0.0710 -0.0444 0.0463 -0.0346 + -0.0896 0.0836 -0.0383 0.0071 0.0103 + 0.0095 0.0133 0.0195 -0.0206 0.0624 + 0.0351 + 458. (0.00056) RY*( 3) C 16 s( 0.10%)p99.99( 76.95%)d99.99( 22.54%) + f 3.86( 0.40%) + 0.0000 -0.0003 0.0318 -0.0046 0.0008 + -0.0006 -0.0940 0.0134 -0.0027 -0.1769 + 0.0259 0.0165 0.8351 -0.1757 -0.0141 + 0.0147 0.1911 -0.0459 -0.3828 0.1221 + -0.0988 0.0339 -0.1114 0.0399 0.0058 + -0.0231 0.0030 -0.0411 -0.0368 -0.0089 + 0.0173 + 459. (0.00043) RY*( 4) C 16 s( 35.02%)p 0.44( 15.55%)d 1.37( 47.96%) + f 0.04( 1.47%) + 0.0000 -0.0037 0.5896 -0.0493 0.0109 + -0.0305 0.3335 -0.0709 -0.0007 0.0936 + -0.1684 -0.0035 0.0253 -0.0229 -0.4649 + 0.4681 -0.0684 0.0740 -0.0043 0.0330 + 0.0731 -0.0893 -0.1184 0.0766 -0.0233 + -0.0870 -0.0006 -0.0069 0.0436 -0.0594 + -0.0329 + 460. (0.00035) RY*( 5) C 16 s( 45.88%)p 0.19( 8.56%)d 0.92( 42.28%) + f 0.07( 3.28%) + 0.0000 -0.0062 0.6516 -0.1846 0.0056 + 0.0244 -0.2541 0.0575 0.0114 -0.0857 + -0.0672 0.0041 -0.0705 0.0126 0.2313 + -0.2561 0.0266 -0.0674 0.1095 -0.1171 + -0.3549 0.3757 -0.0613 0.0431 0.0215 + 0.0860 0.0010 0.0292 -0.0326 0.0550 + 0.1414 + 461. (0.00016) RY*( 6) C 16 s( 0.17%)p 0.91( 0.16%)d99.99( 99.04%) + f 3.58( 0.62%) + 0.0000 -0.0010 0.0206 0.0363 0.0019 + 0.0015 -0.0114 0.0209 0.0023 -0.0087 + 0.0023 -0.0072 -0.0229 -0.0187 -0.0989 + -0.1908 0.4250 0.8246 0.1186 0.1583 + -0.0254 -0.0064 0.0798 0.1936 -0.0318 + 0.0316 0.0108 0.0503 0.0349 0.0122 + -0.0149 + 462. (0.00010) RY*( 7) C 16 s( 10.11%)p 2.18( 22.07%)d 6.25( 63.14%) + f 0.46( 4.68%) + 463. (0.00004) RY*( 8) C 16 s( 46.85%)p 0.14( 6.77%)d 0.82( 38.20%) + f 0.17( 8.17%) + 464. (0.00002) RY*( 9) C 16 s( 3.88%)p19.20( 74.55%)d 3.28( 12.73%) + f 2.28( 8.84%) + 465. (0.00002) RY*(10) C 16 s( 13.14%)p 0.56( 7.41%)d 4.28( 56.29%) + f 1.76( 23.16%) + 466. (0.00002) RY*(11) C 16 s( 0.52%)p 7.16( 3.72%)d99.99( 63.70%) + f61.74( 32.06%) + 467. (0.00002) RY*(12) C 16 s( 24.54%)p 0.27( 6.67%)d 1.72( 42.32%) + f 1.08( 26.47%) + 468. (0.00000) RY*(13) C 16 s( 0.21%)p99.99( 96.00%)d14.88( 3.17%) + f 2.86( 0.61%) + 469. (0.00000) RY*(14) C 16 s( 0.43%)p36.32( 15.79%)d99.99( 82.37%) + f 3.24( 1.41%) + 470. (0.00000) RY*(15) C 16 s( 0.02%)p70.35( 1.17%)d99.99( 97.70%) + f66.61( 1.11%) + 471. (0.00000) RY*(16) C 16 s( 5.27%)p13.28( 69.93%)d 4.59( 24.18%) + f 0.12( 0.63%) + 472. (0.00000) RY*(17) C 16 s( 97.93%)p 0.00( 0.33%)d 0.01( 1.46%) + f 0.00( 0.27%) + 473. (0.00000) RY*(18) C 16 s( 1.94%)p 2.47( 4.81%)d44.93( 87.37%) + f 3.02( 5.88%) + 474. (0.00000) RY*(19) C 16 s( 1.66%)p 0.28( 0.46%)d58.34( 96.58%) + f 0.79( 1.30%) + 475. (0.00000) RY*(20) C 16 s( 0.15%)p 0.48( 0.07%)d 6.95( 1.02%) + f99.99( 98.76%) + 476. (0.00000) RY*(21) C 16 s( 0.23%)p 3.40( 0.77%)d14.88( 3.37%) + f99.99( 95.63%) + 477. (0.00000) RY*(22) C 16 s( 0.55%)p 0.13( 0.07%)d 4.44( 2.46%) + f99.99( 96.91%) + 478. (0.00000) RY*(23) C 16 s( 0.25%)p 7.42( 1.84%)d24.63( 6.10%) + f99.99( 91.81%) + 479. (0.00000) RY*(24) C 16 s( 0.34%)p 1.69( 0.58%)d 3.30( 1.14%) + f99.99( 97.94%) + 480. (0.00000) RY*(25) C 16 s( 6.82%)p 1.34( 9.16%)d 5.39( 36.73%) + f 6.94( 47.29%) + 481. (0.00000) RY*(26) C 16 s( 1.91%)p 6.58( 12.58%)d18.34( 35.04%) + f26.42( 50.48%) + 482. (0.00254) RY*( 1) C 17 s( 2.01%)p42.41( 85.08%)d 6.34( 12.73%) + f 0.09( 0.18%) + -0.0000 0.0028 0.1348 0.0431 0.0046 + -0.0187 -0.6727 -0.0561 -0.0104 -0.6026 + -0.0720 -0.0025 -0.1594 -0.0308 -0.0580 + 0.3111 -0.0348 0.0797 0.0019 0.0134 + -0.1046 0.0765 0.0482 -0.0159 0.0008 + -0.0267 0.0090 0.0111 0.0049 0.0291 + 0.0072 + 483. (0.00089) RY*( 2) C 17 s( 5.95%)p12.29( 73.07%)d 3.38( 20.13%) + f 0.14( 0.85%) + -0.0000 -0.0015 0.2430 -0.0199 -0.0040 + 0.0202 -0.5456 -0.1449 -0.0169 0.6166 + 0.1075 -0.0013 0.1399 -0.0114 0.2493 + -0.1284 0.0152 -0.0101 0.0475 -0.0504 + -0.2841 0.1622 0.1027 -0.0073 -0.0012 + -0.0526 0.0016 0.0137 0.0040 0.0707 + -0.0224 + 484. (0.00061) RY*( 3) C 17 s( 0.33%)p99.99( 79.89%)d58.40( 19.13%) + f 1.98( 0.65%) + -0.0000 -0.0005 0.0466 -0.0332 0.0022 + 0.0025 -0.0903 0.0560 -0.0081 -0.1824 + 0.0304 0.0154 0.8515 -0.1674 0.0710 + -0.0613 -0.1662 0.1204 -0.2902 0.0157 + 0.1222 -0.1375 -0.1457 0.0283 0.0188 + 0.0306 -0.0088 -0.0317 0.0580 0.0168 + -0.0216 + 485. (0.00053) RY*( 4) C 17 s( 35.83%)p 0.69( 24.83%)d 1.06( 38.06%) + f 0.04( 1.28%) + 0.0000 0.0013 0.5823 -0.1385 0.0095 + -0.0096 0.3279 -0.0470 0.0105 -0.3427 + -0.1169 0.0029 -0.0275 -0.0808 0.4215 + -0.2782 0.0689 -0.0274 0.1095 -0.1035 + -0.2395 0.1857 -0.0395 0.0629 0.0364 + -0.0397 0.0410 0.0313 -0.0026 0.0801 + -0.0282 + 486. (0.00032) RY*( 5) C 17 s( 7.52%)p 1.82( 13.72%)d10.14( 76.27%) + f 0.33( 2.49%) + -0.0000 -0.0072 0.2378 -0.1349 0.0200 + 0.0180 -0.2480 0.1515 -0.0237 0.0446 + 0.0131 -0.0021 -0.2191 -0.0411 0.2250 + -0.1848 0.2029 -0.0576 0.0396 -0.0157 + 0.5197 -0.5843 -0.1210 0.0745 -0.0067 + 0.0488 -0.0291 -0.0624 -0.0542 -0.0406 + -0.1147 + 487. (0.00020) RY*( 6) C 17 s( 1.46%)p 9.12( 13.28%)d57.61( 83.94%) + f 0.90( 1.32%) + 0.0000 0.0009 0.1096 0.0499 -0.0076 + 0.0038 0.0635 -0.0165 0.0014 0.0846 + 0.0537 0.0100 -0.1220 -0.3217 -0.2320 + 0.0227 0.3327 0.5510 -0.2957 -0.5104 + -0.0839 -0.0435 -0.0472 -0.1079 -0.0569 + -0.0341 0.0328 -0.0654 -0.0366 -0.0151 + 0.0427 + 488. (0.00014) RY*( 7) C 17 s( 40.23%)p 0.19( 7.50%)d 1.24( 49.73%) + f 0.06( 2.54%) + -0.0000 -0.0015 0.6288 0.0725 -0.0417 + 0.0254 0.0742 -0.1798 0.0000 0.1537 + -0.0995 0.0016 0.0537 -0.0115 -0.5325 + 0.1367 -0.1519 -0.1139 0.0258 0.1021 + 0.3452 0.1607 0.0542 0.0021 -0.0198 + -0.0074 -0.1048 -0.0172 0.0507 -0.1030 + 0.0221 + 489. (0.00004) RY*( 8) C 17 s( 1.12%)p11.81( 13.23%)d74.57( 83.51%) + f 1.91( 2.14%) + 490. (0.00004) RY*( 9) C 17 s( 4.55%)p 8.99( 40.86%)d 7.49( 34.03%) + f 4.52( 20.57%) + 491. (0.00005) RY*(10) C 17 s( 51.42%)p 0.04( 2.20%)d 0.81( 41.61%) + f 0.09( 4.78%) + 492. (0.00003) RY*(11) C 17 s( 2.41%)p 2.99( 7.18%)d31.23( 75.13%) + f 6.35( 15.28%) + 493. (0.00001) RY*(12) C 17 s( 28.79%)p 0.73( 21.11%)d 1.59( 45.65%) + f 0.15( 4.46%) + 494. (0.00000) RY*(13) C 17 s( 1.79%)p41.41( 73.99%)d13.43( 24.00%) + f 0.12( 0.22%) + 495. (0.00001) RY*(14) C 17 s( 1.83%)p 9.03( 16.49%)d44.28( 80.83%) + f 0.47( 0.85%) + 496. (0.00000) RY*(15) C 17 s( 0.17%)p25.76( 4.40%)d99.99( 95.33%) + f 0.61( 0.10%) + 497. (0.00001) RY*(16) C 17 s( 2.86%)p32.37( 92.72%)d 1.39( 3.99%) + f 0.15( 0.43%) + 498. (0.00001) RY*(17) C 17 s( 6.49%)p 1.59( 10.29%)d12.67( 82.25%) + f 0.15( 0.97%) + 499. (0.00000) RY*(18) C 17 s( 97.18%)p 0.00( 0.26%)d 0.02( 2.31%) + f 0.00( 0.24%) + 500. (0.00000) RY*(19) C 17 s( 1.37%)p 0.10( 0.14%)d71.93( 98.26%) + f 0.17( 0.23%) + 501. (0.00000) RY*(20) C 17 s( 0.02%)p17.95( 0.43%)d48.17( 1.15%) + f99.99( 98.39%) + 502. (0.00000) RY*(21) C 17 s( 0.50%)p 3.27( 1.65%)d 8.45( 4.26%) + f99.99( 93.58%) + 503. (0.00000) RY*(22) C 17 s( 1.23%)p 1.81( 2.23%)d 3.29( 4.06%) + f74.89( 92.47%) + 504. (0.00000) RY*(23) C 17 s( 0.24%)p 3.89( 0.94%)d12.84( 3.11%) + f99.99( 95.71%) + 505. (0.00000) RY*(24) C 17 s( 0.14%)p 1.66( 0.23%)d23.67( 3.33%) + f99.99( 96.30%) + 506. (0.00001) RY*(25) C 17 s( 4.44%)p 2.25( 9.99%)d 1.95( 8.63%) + f17.34( 76.94%) + 507. (0.00001) RY*(26) C 17 s( 0.20%)p23.66( 4.70%)d41.08( 8.16%) + f99.99( 86.94%) + 508. (0.00230) RY*( 1) C 18 s( 1.27%)p65.59( 83.00%)d12.29( 15.55%) + f 0.15( 0.19%) + -0.0000 0.0032 0.1047 0.0410 -0.0001 + 0.0179 0.6547 0.0757 0.0082 0.4176 + 0.0517 -0.0075 -0.4605 -0.0776 -0.0669 + 0.2487 0.1122 -0.2411 0.0091 -0.0064 + -0.1111 0.0600 0.0425 0.0232 -0.0097 + 0.0186 0.0059 0.0215 0.0041 -0.0308 + -0.0032 + 509. (0.00096) RY*( 2) C 18 s( 1.96%)p43.73( 85.53%)d 6.16( 12.05%) + f 0.24( 0.47%) + -0.0000 -0.0053 0.1340 0.0390 -0.0069 + -0.0223 0.6058 0.1061 0.0151 -0.5248 + -0.1163 -0.0065 0.4299 0.0503 0.1189 + -0.0658 -0.0160 0.0218 -0.0737 0.0768 + -0.2285 0.1229 0.1332 -0.0698 -0.0187 + 0.0342 0.0005 0.0118 0.0096 -0.0537 + 0.0093 + 510. (0.00064) RY*( 3) C 18 s( 0.13%)p99.99( 78.90%)d99.99( 20.30%) + f 5.15( 0.67%) + -0.0000 -0.0002 0.0283 -0.0220 0.0027 + -0.0020 0.1499 -0.0884 0.0165 0.5555 + -0.1210 0.0124 0.6452 -0.1371 0.1001 + -0.0903 0.0704 -0.0614 0.1044 -0.0476 + 0.0410 -0.1298 -0.3714 0.0802 0.0214 + -0.0510 -0.0044 -0.0497 0.0050 -0.0299 + -0.0140 + 511. (0.00037) RY*( 4) C 18 s( 13.92%)p 0.95( 13.18%)d 5.08( 70.72%) + f 0.16( 2.17%) + -0.0000 -0.0041 0.3564 -0.1080 0.0238 + -0.0196 0.2537 -0.1201 0.0209 -0.1246 + -0.0470 -0.0142 -0.1796 0.0455 0.1088 + -0.1156 -0.3566 0.2286 0.1570 -0.1752 + 0.4892 -0.4360 -0.0791 0.1078 -0.0158 + 0.0038 -0.0604 -0.1076 -0.0360 0.0572 + 0.0402 + 512. (0.00034) RY*( 5) C 18 s( 51.74%)p 0.26( 13.42%)d 0.66( 34.17%) + f 0.01( 0.67%) + 0.0000 -0.0014 0.7151 -0.0775 0.0038 + 0.0052 -0.2151 0.1334 -0.0079 0.2400 + 0.0550 0.0068 -0.0490 -0.0834 0.2597 + -0.2088 -0.1488 0.1060 -0.1796 0.2218 + -0.2179 0.2138 0.0949 -0.1164 0.0071 + 0.0318 0.0191 0.0346 -0.0042 -0.0617 + 0.0158 + 513. (0.00019) RY*( 6) C 18 s( 23.90%)p 0.38( 9.02%)d 2.74( 65.41%) + f 0.07( 1.67%) + 0.0000 0.0010 0.4744 -0.1168 -0.0169 + -0.0245 -0.0910 0.1285 -0.0012 -0.1875 + 0.0747 0.0052 0.1482 -0.0451 -0.5724 + 0.2459 0.3267 -0.1404 0.1767 0.0038 + 0.2625 0.1296 -0.1507 -0.0019 -0.0763 + -0.0406 -0.0200 0.0328 0.0303 -0.0003 + -0.0828 + 514. (0.00014) RY*( 7) C 18 s( 0.64%)p28.07( 17.93%)d99.99( 80.52%) + f 1.44( 0.92%) + 0.0000 0.0017 0.0253 0.0758 -0.0009 + 0.0003 -0.0704 -0.0400 0.0045 -0.1512 + -0.2510 0.0057 -0.1268 -0.2659 -0.1378 + -0.2798 -0.1488 -0.5614 0.1035 0.1971 + -0.1695 -0.3554 -0.1671 -0.3715 0.0351 + 0.0523 -0.0699 0.0075 0.0091 -0.0059 + -0.0119 + 515. (0.00005) RY*( 8) C 18 s( 4.85%)p 2.03( 9.85%)d16.82( 81.54%) + f 0.78( 3.76%) + 516. (0.00004) RY*( 9) C 18 s( 1.93%)p16.01( 30.92%)d31.51( 60.86%) + f 3.25( 6.28%) + 517. (0.00005) RY*(10) C 18 s( 57.48%)p 0.13( 7.24%)d 0.56( 32.39%) + f 0.05( 2.89%) + 518. (0.00001) RY*(11) C 18 s( 1.87%)p 7.18( 13.43%)d45.24( 84.63%) + f 0.04( 0.08%) + 519. (0.00002) RY*(12) C 18 s( 23.27%)p 0.71( 16.57%)d 1.91( 44.40%) + f 0.68( 15.76%) + 520. (0.00001) RY*(13) C 18 s( 9.08%)p 2.92( 26.52%)d 3.30( 29.93%) + f 3.80( 34.48%) + 521. (0.00001) RY*(14) C 18 s( 1.68%)p50.96( 85.40%)d 7.55( 12.65%) + f 0.16( 0.28%) + 522. (0.00001) RY*(15) C 18 s( 1.45%)p 4.66( 6.77%)d61.44( 89.23%) + f 1.76( 2.55%) + 523. (0.00000) RY*(16) C 18 s( 95.34%)p 0.01( 1.40%)d 0.02( 2.15%) + f 0.01( 1.11%) + 524. (0.00001) RY*(17) C 18 s( 2.63%)p 8.04( 21.11%)d28.19( 74.03%) + f 0.85( 2.24%) + 525. (0.00001) RY*(18) C 18 s( 1.12%)p52.16( 58.35%)d35.81( 40.06%) + f 0.42( 0.47%) + 526. (0.00000) RY*(19) C 18 s( 3.19%)p 0.26( 0.84%)d28.59( 91.32%) + f 1.46( 4.65%) + 527. (0.00000) RY*(20) C 18 s( 0.79%)p 0.26( 0.20%)d 8.73( 6.87%) + f99.99( 92.15%) + 528. (0.00000) RY*(21) C 18 s( 0.46%)p15.50( 7.17%)d22.82( 10.56%) + f99.99( 81.81%) + 529. (0.00000) RY*(22) C 18 s( 0.17%)p 8.32( 1.43%)d10.95( 1.88%) + f99.99( 96.52%) + 530. (0.00000) RY*(23) C 18 s( 0.08%)p11.31( 0.93%)d63.22( 5.18%) + f99.99( 93.81%) + 531. (0.00000) RY*(24) C 18 s( 0.29%)p27.42( 7.98%)d77.50( 22.57%) + f99.99( 69.16%) + 532. (0.00000) RY*(25) C 18 s( 0.47%)p 6.39( 3.01%)d16.18( 7.63%) + f99.99( 88.89%) + 533. (0.00000) RY*(26) C 18 s( 0.36%)p 0.83( 0.30%)d 8.34( 3.04%) + f99.99( 96.29%) + 534. (0.00248) RY*( 1) C 19 s( 0.22%)p99.99( 82.61%)d78.84( 17.02%) + f 0.69( 0.15%) + -0.0000 0.0034 0.0265 0.0375 -0.0065 + -0.0139 -0.3110 -0.0749 0.0162 0.6801 + 0.0482 -0.0099 -0.5069 -0.0373 0.1387 + -0.1801 -0.1145 0.1751 0.0890 -0.1586 + 0.0327 -0.1948 0.0275 0.0443 -0.0126 + -0.0085 0.0032 -0.0073 -0.0294 -0.0041 + -0.0180 + 535. (0.00099) RY*( 2) C 19 s( 0.76%)p99.99( 90.14%)d11.72( 8.88%) + f 0.30( 0.23%) + -0.0000 -0.0046 0.0854 0.0108 -0.0116 + 0.0268 -0.8300 -0.2278 -0.0023 -0.1886 + 0.0076 -0.0046 0.3512 0.0306 0.1738 + -0.0904 -0.1451 0.0117 -0.1059 0.0557 + -0.0964 0.0504 0.0547 -0.0069 -0.0109 + 0.0203 0.0058 0.0139 -0.0162 -0.0354 + 0.0033 + 536. (0.00051) RY*( 3) C 19 s( 0.50%)p99.99( 73.85%)d49.21( 24.65%) + f 1.99( 1.00%) + 0.0000 0.0006 0.0708 -0.0012 0.0015 + -0.0090 -0.0583 -0.0187 -0.0104 -0.5618 + 0.0430 -0.0073 -0.6443 0.0433 0.1614 + -0.2141 0.0578 -0.0716 -0.1300 0.0898 + 0.1552 -0.0288 0.3337 -0.0705 -0.0104 + -0.0776 0.0146 0.0299 -0.0227 -0.0403 + 0.0249 + 537. (0.00046) RY*( 4) C 19 s( 46.53%)p 0.17( 8.09%)d 0.93( 43.50%) + f 0.04( 1.88%) + 0.0000 -0.0005 0.6730 -0.1112 0.0010 + -0.0110 0.1970 0.0278 0.0008 0.1520 + 0.0931 0.0061 0.0258 -0.0933 0.1258 + -0.1107 -0.0600 0.1625 -0.1794 0.2234 + -0.3935 0.2955 0.1505 -0.1732 -0.0195 + -0.0321 0.0349 0.0193 -0.0571 0.0313 + -0.1074 + 538. (0.00030) RY*( 5) C 19 s( 10.89%)p 1.64( 17.81%)d 6.41( 69.85%) + f 0.13( 1.44%) + -0.0000 -0.0093 0.3279 -0.0356 -0.0067 + 0.0275 -0.3196 0.1481 0.0082 0.0838 + 0.1207 -0.0121 -0.1692 -0.0533 -0.4053 + 0.4430 0.5070 -0.2524 -0.1179 -0.0153 + 0.0432 -0.0189 -0.0277 -0.0072 -0.0163 + 0.0098 -0.0218 -0.0066 0.1071 0.0199 + 0.0411 + 539. (0.00019) RY*( 6) C 19 s( 0.59%)p10.74( 6.33%)d99.99( 92.41%) + f 1.13( 0.66%) + -0.0000 0.0044 0.0673 0.0355 0.0096 + 0.0027 0.0266 0.0270 0.0010 -0.0409 + 0.1442 0.0082 0.1210 0.1571 0.4962 + 0.3036 0.3578 0.4952 0.0576 -0.0980 + 0.3088 -0.0936 -0.0442 -0.3057 -0.0043 + 0.0198 0.0509 -0.0249 -0.0411 0.0364 + -0.0007 + 540. (0.00011) RY*( 7) C 19 s( 34.90%)p 0.18( 6.30%)d 1.64( 57.22%) + f 0.05( 1.58%) + -0.0000 -0.0025 0.5680 0.1624 0.0073 + 0.0194 0.0732 -0.1362 -0.0152 -0.1381 + 0.0672 0.0070 0.0584 -0.1067 -0.1452 + -0.0687 -0.3275 0.0238 0.1740 -0.0486 + 0.5153 -0.1890 -0.2782 0.1653 0.0476 + 0.0584 -0.0347 0.0027 -0.0047 -0.0648 + 0.0683 + 541. (0.00006) RY*( 8) C 19 s( 0.67%)p 7.03( 4.71%)d99.99( 89.97%) + f 6.95( 4.65%) + 542. (0.00004) RY*( 9) C 19 s( 40.14%)p 0.52( 20.88%)d 0.89( 35.91%) + f 0.08( 3.06%) + 543. (0.00003) RY*(10) C 19 s( 11.08%)p 2.86( 31.69%)d 4.73( 52.43%) + f 0.43( 4.80%) + 544. (0.00002) RY*(11) C 19 s( 8.66%)p 8.12( 70.34%)d 1.78( 15.40%) + f 0.65( 5.60%) + 545. (0.00001) RY*(12) C 19 s( 4.47%)p18.60( 83.12%)d 2.65( 11.86%) + f 0.12( 0.55%) + 546. (0.00000) RY*(13) C 19 s( 3.05%)p22.60( 68.94%)d 9.06( 27.64%) + f 0.12( 0.37%) + 547. (0.00001) RY*(14) C 19 s( 17.29%)p 0.76( 13.14%)d 3.49( 60.43%) + f 0.53( 9.14%) + 548. (0.00000) RY*(15) C 19 s( 1.69%)p 2.28( 3.85%)d55.87( 94.44%) + f 0.01( 0.02%) + 549. (0.00000) RY*(16) C 19 s( 98.35%)p 0.00( 0.14%)d 0.01( 1.45%) + f 0.00( 0.07%) + 550. (0.00001) RY*(17) C 19 s( 6.62%)p 0.55( 3.61%)d13.55( 89.74%) + f 0.00( 0.03%) + 551. (0.00000) RY*(18) C 19 s( 6.96%)p 0.92( 6.39%)d12.40( 86.34%) + f 0.05( 0.31%) + 552. (0.00000) RY*(19) C 19 s( 0.28%)p 2.84( 0.79%)d99.99( 98.76%) + f 0.62( 0.17%) + 553. (0.00000) RY*(20) C 19 s( 1.30%)p 0.27( 0.34%)d 4.67( 6.06%) + f71.14( 92.30%) + 554. (0.00000) RY*(21) C 19 s( 0.56%)p 2.83( 1.57%)d 1.56( 0.87%) + f99.99( 97.01%) + 555. (0.00000) RY*(22) C 19 s( 0.15%)p 4.01( 0.58%)d 8.45( 1.23%) + f99.99( 98.04%) + 556. (0.00000) RY*(23) C 19 s( 0.32%)p 5.52( 1.77%)d18.27( 5.87%) + f99.99( 92.03%) + 557. (0.00000) RY*(24) C 19 s( 1.21%)p 0.18( 0.21%)d 1.98( 2.40%) + f79.45( 96.18%) + 558. (0.00000) RY*(25) C 19 s( 1.21%)p 1.66( 2.02%)d 1.62( 1.97%) + f78.11( 94.80%) + 559. (0.00000) RY*(26) C 19 s( 1.65%)p 0.68( 1.13%)d 2.04( 3.37%) + f56.72( 93.84%) + 560. (0.00053) RY*( 1) H 20 s( 99.38%)p 0.01( 0.62%) + 0.0015 0.9936 0.0810 0.0080 -0.0721 + 0.0309 + 561. (0.00011) RY*( 2) H 20 s( 93.75%)p 0.07( 6.25%) + 0.0014 -0.0749 0.9653 0.0111 0.1411 + 0.2061 + 562. (0.00005) RY*( 3) H 20 s( 2.60%)p37.53( 97.40%) + 563. (0.00004) RY*( 4) H 20 s( 3.24%)p29.85( 96.76%) + 564. (0.00001) RY*( 5) H 20 s( 1.07%)p92.53( 98.93%) + 565. (0.00021) RY*( 1) H 21 s( 97.17%)p 0.03( 2.83%) + -0.0025 0.9844 0.0512 -0.0158 -0.1507 + -0.0733 + 566. (0.00009) RY*( 2) H 21 s( 98.88%)p 0.01( 1.12%) + 567. (0.00005) RY*( 3) H 21 s( 0.41%)p99.99( 99.59%) + 568. (0.00006) RY*( 4) H 21 s( 0.70%)p99.99( 99.30%) + 569. (0.00001) RY*( 5) H 21 s( 2.90%)p33.48( 97.10%) + 570. (0.00018) RY*( 1) H 22 s( 98.21%)p 0.02( 1.79%) + -0.0029 0.9910 -0.0074 -0.1108 -0.0745 + 0.0063 + 571. (0.00009) RY*( 2) H 22 s( 99.98%)p 0.00( 0.02%) + 572. (0.00004) RY*( 3) H 22 s( 0.03%)p99.99( 99.97%) + 573. (0.00005) RY*( 4) H 22 s( 0.01%)p99.99( 99.99%) + 574. (0.00001) RY*( 5) H 22 s( 1.82%)p54.04( 98.18%) + 575. (0.00017) RY*( 1) H 23 s( 97.38%)p 0.03( 2.62%) + -0.0029 0.9868 0.0048 -0.1536 -0.0038 + 0.0506 + 576. (0.00010) RY*( 2) H 23 s( 98.29%)p 0.02( 1.71%) + -0.0005 -0.0064 0.9914 -0.0165 -0.1266 + -0.0278 + 577. (0.00005) RY*( 3) H 23 s( 1.64%)p59.98( 98.36%) + 578. (0.00006) RY*( 4) H 23 s( 0.20%)p99.99( 99.80%) + 579. (0.00001) RY*( 5) H 23 s( 2.53%)p38.47( 97.47%) + 580. (0.00025) RY*( 1) H 24 s( 96.78%)p 0.03( 3.22%) + 0.0027 0.9833 -0.0291 0.0891 -0.0931 + -0.1248 + 581. (0.00011) RY*( 2) H 24 s( 93.23%)p 0.07( 6.77%) + -0.0009 0.0020 0.9656 0.1883 0.0999 + -0.1491 + 582. (0.00004) RY*( 3) H 24 s( 4.37%)p21.88( 95.63%) + 583. (0.00004) RY*( 4) H 24 s( 3.70%)p26.06( 96.30%) + 584. (0.00001) RY*( 5) H 24 s( 1.98%)p49.62( 98.02%) + 585. (0.00054) RY*( 1) H 25 s( 99.47%)p 0.01( 0.53%) + 0.0018 0.9940 0.0816 0.0101 -0.0677 + -0.0252 + 586. (0.00010) RY*( 2) H 25 s( 98.39%)p 0.02( 1.61%) + -0.0003 -0.0836 0.9884 -0.0440 0.0007 + -0.1190 + 587. (0.00005) RY*( 3) H 25 s( 1.44%)p68.64( 98.56%) + 588. (0.00004) RY*( 4) H 25 s( 0.57%)p99.99( 99.43%) + 589. (0.00001) RY*( 5) H 25 s( 0.17%)p99.99( 99.83%) + 590. (0.00048) RY*( 1) H 26 s( 99.79%)p 0.00( 0.21%) + 0.0023 0.9989 0.0122 -0.0410 -0.0084 + 0.0193 + 591. (0.00009) RY*( 2) H 26 s( 78.85%)p 0.27( 21.15%) + 592. (0.00006) RY*( 3) H 26 s( 3.61%)p26.73( 96.39%) + 593. (0.00007) RY*( 4) H 26 s( 17.24%)p 4.80( 82.76%) + 594. (0.00001) RY*( 5) H 26 s( 0.54%)p99.99( 99.46%) + 595. (0.00025) RY*( 1) H 27 s( 98.50%)p 0.02( 1.50%) + 0.0003 0.9925 -0.0034 -0.0735 -0.0936 + -0.0284 + 596. (0.00007) RY*( 2) H 27 s( 91.17%)p 0.10( 8.83%) + 597. (0.00006) RY*( 3) H 27 s( 5.98%)p15.71( 94.02%) + 598. (0.00007) RY*( 4) H 27 s( 0.14%)p99.99( 99.86%) + 599. (0.00001) RY*( 5) H 27 s( 4.25%)p22.54( 95.75%) + 600. (0.00019) RY*( 1) H 28 s( 98.35%)p 0.02( 1.65%) + -0.0020 0.9917 0.0038 0.1205 0.0442 + -0.0005 + 601. (0.00009) RY*( 2) H 28 s( 99.47%)p 0.01( 0.53%) + 602. (0.00005) RY*( 3) H 28 s( 0.13%)p99.99( 99.87%) + 603. (0.00004) RY*( 4) H 28 s( 0.39%)p99.99( 99.61%) + 604. (0.00001) RY*( 5) H 28 s( 1.72%)p57.24( 98.28%) + 605. (0.00018) RY*( 1) H 29 s( 98.62%)p 0.01( 1.38%) + -0.0022 0.9931 -0.0003 0.1131 -0.0322 + 0.0031 + 606. (0.00009) RY*( 2) H 29 s( 99.94%)p 0.00( 0.06%) + 607. (0.00006) RY*( 3) H 29 s( 0.00%)p 1.00(100.00%) + 608. (0.00004) RY*( 4) H 29 s( 0.00%)p 1.00(100.00%) + 609. (0.00001) RY*( 5) H 29 s( 1.50%)p65.69( 98.50%) + 610. (0.00019) RY*( 1) H 30 s( 98.32%)p 0.02( 1.68%) + -0.0020 0.9916 0.0045 0.0827 -0.0996 + 0.0053 + 611. (0.00009) RY*( 2) H 30 s( 99.47%)p 0.01( 0.53%) + 612. (0.00005) RY*( 3) H 30 s( 0.11%)p99.99( 99.89%) + 613. (0.00004) RY*( 4) H 30 s( 0.39%)p99.99( 99.61%) + 614. (0.00001) RY*( 5) H 30 s( 1.76%)p55.73( 98.24%) + 615. (0.00025) RY*( 1) H 31 s( 98.35%)p 0.02( 1.65%) + 0.0005 0.9917 -0.0035 -0.0119 0.1267 + 0.0178 + 616. (0.00008) RY*( 2) H 31 s( 67.03%)p 0.49( 32.97%) + 617. (0.00006) RY*( 3) H 31 s( 4.99%)p19.06( 95.01%) + 618. (0.00006) RY*( 4) H 31 s( 25.47%)p 2.93( 74.53%) + 619. (0.00001) RY*( 5) H 31 s( 4.22%)p22.71( 95.78%) + 620. (0.00024) RY*( 1) H 32 s( 98.32%)p 0.02( 1.68%) + 0.0003 0.9915 0.0058 0.0148 -0.0997 + 0.0816 + 621. (0.00008) RY*( 2) H 32 s( 89.71%)p 0.11( 10.29%) + 622. (0.00007) RY*( 3) H 32 s( 6.51%)p14.36( 93.49%) + 623. (0.00007) RY*( 4) H 32 s( 2.07%)p47.36( 97.93%) + 624. (0.00001) RY*( 5) H 32 s( 3.45%)p27.97( 96.55%) + 625. (0.00022) RY*( 1) H 33 s( 97.56%)p 0.02( 2.44%) + 0.0026 0.9871 -0.0351 -0.0132 -0.0962 + 0.1223 + 626. (0.00011) RY*( 2) H 33 s( 96.77%)p 0.03( 3.23%) + -0.0026 0.0331 0.9832 -0.1481 0.0804 + 0.0622 + 627. (0.00003) RY*( 3) H 33 s( 2.11%)p46.40( 97.89%) + 628. (0.00004) RY*( 4) H 33 s( 1.10%)p90.02( 98.90%) + 629. (0.00001) RY*( 5) H 33 s( 2.51%)p38.82( 97.49%) + 630. (0.00936) BD*( 1) C 1 - C 2 + ( 55.93%) 0.7479* C 1 s( 47.15%)p 1.12( 52.66%)d 0.00( 0.17%) + f 0.00( 0.02%) + 0.0000 0.6867 0.0060 0.0001 0.0003 + 0.6501 -0.0202 -0.0030 0.3202 -0.0250 + 0.0014 -0.0184 -0.0027 0.0044 0.0356 + 0.0113 0.0000 -0.0007 -0.0025 -0.0002 + -0.0110 0.0026 -0.0112 -0.0069 0.0006 + -0.0081 -0.0045 -0.0002 0.0008 0.0031 + 0.0077 + ( 44.07%) -0.6638* C 2 s( 29.45%)p 2.39( 70.44%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0002 0.5426 -0.0068 -0.0045 0.0005 + -0.5900 -0.0210 0.0113 -0.5930 -0.0052 + 0.0094 0.0625 -0.0009 0.0000 0.0261 + 0.0067 0.0019 -0.0001 -0.0066 -0.0007 + 0.0037 -0.0013 -0.0149 -0.0022 -0.0005 + 0.0051 0.0063 0.0042 0.0013 0.0053 + -0.0053 + 631. (0.00950) BD*( 1) C 1 - C 8 + ( 55.95%) 0.7480* C 1 s( 47.16%)p 1.12( 52.66%)d 0.00( 0.17%) + f 0.00( 0.02%) + 0.0000 0.6867 0.0058 0.0002 0.0003 + -0.7249 0.0295 0.0025 0.0038 -0.0133 + 0.0015 -0.0024 0.0051 -0.0047 -0.0293 + -0.0048 0.0036 0.0005 0.0016 -0.0004 + 0.0212 0.0107 -0.0119 -0.0071 0.0003 + 0.0088 -0.0006 -0.0007 0.0010 -0.0083 + -0.0015 + ( 44.05%) -0.6637* C 8 s( 29.42%)p 2.40( 70.47%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0002 0.5423 -0.0066 -0.0039 0.0005 + 0.7914 0.0214 -0.0143 -0.2785 0.0045 + 0.0031 -0.0074 0.0009 -0.0009 -0.0133 + -0.0047 0.0020 0.0004 0.0062 0.0006 + 0.0222 0.0037 -0.0159 -0.0018 -0.0010 + -0.0070 0.0026 -0.0028 -0.0038 0.0047 + -0.0066 + 632. (0.01014) BD*( 1) C 2 - C 3 + ( 47.92%) 0.6922* C 2 s( 36.06%)p 1.77( 63.82%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0005 -0.6005 0.0005 -0.0035 0.0002 + 0.0815 -0.0120 -0.0032 -0.6740 0.0002 + 0.0025 -0.4208 0.0088 -0.0023 0.0038 + 0.0011 -0.0054 0.0024 -0.0205 -0.0078 + 0.0224 0.0050 0.0025 0.0015 0.0074 + 0.0033 -0.0005 0.0080 0.0031 0.0005 + 0.0032 + ( 52.08%) -0.7217* C 3 s( 35.03%)p 1.85( 64.86%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0003 -0.5918 0.0010 -0.0056 0.0001 + -0.0361 0.0138 -0.0021 0.7136 0.0185 + 0.0002 0.3708 0.0029 -0.0043 0.0026 + 0.0021 0.0044 0.0011 -0.0231 -0.0093 + 0.0170 0.0072 0.0048 0.0024 -0.0064 + -0.0007 -0.0002 -0.0073 -0.0014 -0.0019 + -0.0055 + 633. (0.19099) BD*( 2) C 2 - C 3 + ( 39.85%) 0.6313* C 2 s( 0.29%)p99.99( 99.67%)d 0.04( 0.01%) + f 0.09( 0.03%) + -0.0007 0.0539 -0.0010 -0.0004 -0.0004 + -0.4379 -0.0000 -0.0052 0.4003 0.0080 + 0.0065 -0.8027 -0.0041 -0.0161 -0.0042 + -0.0004 -0.0026 -0.0001 -0.0011 -0.0032 + 0.0012 -0.0045 -0.0014 -0.0067 0.0027 + 0.0089 -0.0097 -0.0005 -0.0082 -0.0014 + -0.0020 + ( 60.15%) -0.7756* C 3 s( 0.02%)p99.99( 99.92%)d 1.37( 0.03%) + f 1.18( 0.03%) + -0.0001 0.0150 -0.0013 -0.0018 -0.0004 + -0.4237 -0.0050 -0.0077 0.4102 -0.0061 + 0.0128 -0.8067 0.0066 -0.0160 0.0093 + 0.0041 -0.0004 -0.0009 0.0010 0.0059 + -0.0006 0.0020 0.0092 0.0093 0.0020 + 0.0075 -0.0106 -0.0005 -0.0092 -0.0026 + -0.0030 + 634. (0.01129) BD*( 1) C 2 - C 7 + ( 48.38%) 0.6956* C 2 s( 34.16%)p 1.92( 65.69%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 -0.5845 -0.0014 -0.0005 0.0002 + -0.6721 -0.0020 0.0027 0.1785 -0.0111 + -0.0026 0.4161 -0.0087 -0.0016 0.0132 + 0.0022 0.0226 0.0056 0.0026 -0.0033 + -0.0248 -0.0031 -0.0005 0.0011 -0.0074 + -0.0010 0.0018 0.0052 -0.0055 -0.0033 + -0.0000 + ( 51.62%) -0.7185* C 7 s( 35.56%)p 1.81( 64.32%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0002 -0.5963 0.0023 -0.0013 0.0007 + 0.6715 0.0226 -0.0072 -0.1451 0.0110 + -0.0011 -0.4130 -0.0054 0.0021 0.0093 + 0.0029 0.0228 0.0088 -0.0109 -0.0020 + -0.0127 -0.0059 0.0040 0.0014 0.0070 + 0.0016 -0.0013 -0.0060 0.0039 0.0048 + -0.0015 + 635. (0.00673) BD*( 1) C 3 - C 4 + ( 50.09%) 0.7078* C 3 s( 35.96%)p 1.78( 63.88%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0001 0.5995 0.0162 0.0022 0.0002 + 0.5894 0.0009 -0.0057 0.5384 0.0271 + -0.0024 -0.0247 0.0132 0.0012 0.0263 + 0.0083 -0.0101 0.0025 -0.0056 -0.0002 + 0.0157 -0.0018 -0.0167 -0.0039 -0.0014 + -0.0050 -0.0044 -0.0027 0.0000 -0.0061 + 0.0049 + ( 49.91%) -0.7064* C 4 s( 35.73%)p 1.80( 64.14%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0001 0.5977 0.0041 0.0023 -0.0003 + -0.6180 -0.0307 0.0057 -0.5071 0.0007 + 0.0055 0.0325 0.0161 0.0002 0.0279 + 0.0066 0.0006 -0.0005 0.0054 -0.0031 + -0.0040 0.0039 -0.0171 -0.0033 -0.0010 + 0.0052 0.0042 0.0022 0.0010 0.0033 + -0.0071 + 636. (0.00653) BD*( 1) C 3 - H 20 + ( 39.38%) 0.6276* C 3 s( 28.91%)p 2.46( 71.00%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0003 0.5376 -0.0087 -0.0072 0.0002 + -0.6855 0.0104 0.0138 0.1730 -0.0007 + -0.0025 0.4579 -0.0060 -0.0079 -0.0067 + -0.0039 -0.0204 -0.0055 0.0054 0.0003 + 0.0142 0.0050 -0.0025 0.0005 -0.0063 + -0.0017 0.0022 0.0065 -0.0043 -0.0030 + 0.0012 + ( 60.62%) -0.7786* H 20 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0017 0.0009 0.0146 -0.0042 + -0.0097 + 637. (0.00749) BD*( 1) C 4 - C 5 + ( 49.72%) 0.7051* C 4 s( 35.65%)p 1.80( 64.20%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 -0.5970 -0.0073 -0.0014 -0.0000 + -0.6705 -0.0287 0.0051 0.1427 -0.0178 + 0.0001 0.4134 0.0046 -0.0020 0.0177 + -0.0002 0.0266 0.0044 -0.0134 0.0021 + -0.0133 -0.0058 0.0007 0.0009 -0.0059 + -0.0007 0.0015 0.0075 -0.0032 -0.0040 + 0.0011 + ( 50.28%) -0.7091* C 5 s( 35.72%)p 1.80( 64.14%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5976 -0.0066 -0.0014 0.0000 + 0.6523 0.0092 -0.0045 -0.1937 -0.0287 + 0.0013 -0.4208 -0.0197 0.0030 0.0007 + 0.0058 0.0253 0.0067 -0.0055 -0.0019 + -0.0202 -0.0046 0.0084 -0.0008 0.0057 + 0.0018 -0.0017 -0.0062 0.0055 0.0022 + -0.0029 + 638. (0.15222) BD*( 2) C 4 - C 5 + ( 42.94%) 0.6553* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0001 -0.0051 -0.0015 -0.0000 -0.0001 + -0.4014 0.0091 -0.0072 0.4312 -0.0085 + 0.0078 -0.8073 0.0170 -0.0152 0.0045 + 0.0042 0.0007 -0.0017 0.0046 0.0026 + 0.0027 0.0004 0.0086 0.0073 0.0022 + 0.0093 -0.0085 -0.0009 -0.0089 -0.0028 + -0.0012 + ( 57.06%) -0.7554* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 -0.0017 -0.0008 -0.0000 -0.0000 + -0.3993 0.0066 -0.0073 0.4243 -0.0058 + 0.0070 -0.8120 0.0115 -0.0138 -0.0021 + -0.0048 0.0088 0.0064 0.0067 0.0021 + 0.0079 0.0039 -0.0032 -0.0074 0.0014 + 0.0096 -0.0105 -0.0003 -0.0086 -0.0014 + -0.0016 + 639. (0.00635) BD*( 1) C 4 - H 21 + ( 39.34%) 0.6272* C 4 s( 28.57%)p 2.50( 71.34%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5344 0.0105 0.0037 -0.0002 + 0.0619 -0.0007 0.0000 -0.7311 0.0173 + 0.0065 -0.4180 0.0092 0.0039 0.0108 + -0.0011 -0.0058 0.0008 -0.0126 -0.0065 + 0.0183 0.0057 -0.0049 0.0024 0.0087 + 0.0040 0.0007 0.0069 0.0037 0.0032 + 0.0017 + ( 60.66%) -0.7789* H 21 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0014 -0.0009 -0.0020 0.0200 + 0.0117 + 640. (0.00745) BD*( 1) C 5 - C 6 + ( 50.23%) 0.7088* C 5 s( 35.73%)p 1.79( 64.12%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5977 0.0071 0.0014 -0.0000 + 0.0831 0.0262 -0.0007 -0.6871 -0.0137 + 0.0048 -0.4011 -0.0199 0.0028 0.0058 + -0.0042 -0.0015 -0.0007 0.0246 0.0065 + -0.0219 -0.0058 -0.0101 0.0005 0.0057 + 0.0014 -0.0015 0.0075 0.0038 -0.0021 + 0.0035 + ( 49.77%) -0.7054* C 6 s( 35.70%)p 1.80( 64.16%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5975 0.0071 0.0013 0.0001 + -0.0371 0.0221 -0.0008 0.7029 0.0266 + -0.0056 0.3806 0.0028 -0.0024 -0.0114 + 0.0007 -0.0095 0.0024 0.0262 0.0065 + -0.0164 -0.0085 -0.0031 -0.0014 -0.0059 + -0.0009 -0.0002 -0.0072 -0.0005 -0.0013 + -0.0051 + 641. (0.00669) BD*( 1) C 5 - H 22 + ( 39.81%) 0.6310* C 5 s( 28.47%)p 2.51( 71.43%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5335 0.0099 0.0026 -0.0003 + -0.6369 0.0144 0.0060 -0.5547 0.0125 + 0.0050 0.0245 -0.0006 -0.0005 -0.0213 + -0.0082 -0.0071 0.0010 0.0093 -0.0002 + -0.0031 -0.0012 0.0078 0.0051 -0.0006 + 0.0061 0.0059 0.0087 -0.0005 0.0036 + -0.0048 + ( 60.19%) -0.7758* H 22 s( 99.94%)p 0.00( 0.06%) + -0.9997 0.0002 -0.0010 0.0178 0.0154 + -0.0008 + 642. (0.00700) BD*( 1) C 6 - C 7 + ( 49.81%) 0.7058* C 6 s( 35.76%)p 1.79( 64.11%)d 0.00( 0.11%) + f 0.00( 0.01%) + -0.0000 -0.5980 -0.0046 -0.0017 0.0004 + 0.5913 0.0037 -0.0052 0.5386 0.0321 + -0.0049 -0.0019 0.0146 0.0000 -0.0244 + -0.0097 0.0075 -0.0018 0.0007 0.0011 + -0.0102 0.0001 0.0164 0.0047 -0.0003 + -0.0046 -0.0047 -0.0013 0.0008 -0.0058 + 0.0054 + ( 50.19%) -0.7084* C 7 s( 35.36%)p 1.82( 64.48%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 -0.5945 -0.0134 -0.0020 -0.0001 + -0.6086 -0.0300 0.0067 -0.5204 0.0024 + 0.0045 0.0491 0.0153 -0.0002 -0.0295 + -0.0073 -0.0022 0.0010 -0.0068 0.0037 + 0.0081 -0.0046 0.0186 0.0031 -0.0017 + 0.0051 0.0047 0.0029 0.0014 0.0028 + -0.0075 + 643. (0.13250) BD*( 2) C 6 - C 7 + ( 42.95%) 0.6554* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0069 -0.0006 -0.0001 -0.0001 + -0.3967 0.0093 -0.0080 0.4250 -0.0093 + 0.0081 -0.8128 0.0182 -0.0161 -0.0040 + -0.0029 0.0049 0.0064 0.0008 0.0037 + 0.0025 0.0049 -0.0061 -0.0045 0.0024 + 0.0079 -0.0100 0.0000 -0.0088 -0.0016 + -0.0025 + ( 57.05%) -0.7553* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0001 -0.0059 -0.0013 -0.0001 -0.0000 + -0.4138 0.0060 -0.0077 0.4143 -0.0075 + 0.0085 -0.8099 0.0120 -0.0164 -0.0043 + -0.0006 -0.0037 -0.0071 -0.0064 -0.0080 + -0.0046 -0.0077 -0.0056 -0.0023 0.0021 + 0.0111 -0.0089 -0.0011 -0.0094 -0.0029 + -0.0009 + 644. (0.00649) BD*( 1) C 6 - H 23 + ( 39.42%) 0.6279* C 6 s( 28.48%)p 2.51( 71.43%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5335 0.0105 0.0031 -0.0003 + -0.6995 0.0162 0.0064 0.1781 -0.0039 + -0.0010 0.4391 -0.0101 -0.0038 0.0146 + 0.0025 0.0132 0.0073 0.0038 -0.0019 + -0.0162 -0.0054 -0.0056 0.0013 -0.0091 + 0.0001 0.0037 0.0050 -0.0055 -0.0017 + -0.0020 + ( 60.58%) -0.7783* H 23 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0007 -0.0011 0.0193 -0.0048 + -0.0120 + 645. (0.00630) BD*( 1) C 7 - H 24 + ( 39.56%) 0.6290* C 7 s( 29.01%)p 2.44( 70.91%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0004 0.5386 -0.0069 -0.0028 0.0008 + 0.0665 -0.0017 0.0006 -0.7312 0.0150 + 0.0065 -0.4119 0.0088 0.0024 -0.0035 + -0.0031 0.0059 -0.0014 0.0111 0.0087 + -0.0164 -0.0078 0.0011 -0.0006 0.0092 + 0.0044 0.0002 0.0074 0.0051 0.0019 + 0.0017 + ( 60.44%) -0.7774* H 24 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0009 0.0009 -0.0015 0.0205 + 0.0117 + 646. (0.01015) BD*( 1) C 8 - C 9 + ( 47.91%) 0.6922* C 8 s( 36.08%)p 1.77( 63.81%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0005 -0.6006 0.0005 -0.0028 0.0002 + 0.2080 0.0111 0.0012 -0.5900 0.0051 + 0.0049 0.4965 -0.0094 0.0000 0.0141 + 0.0021 -0.0149 -0.0010 0.0181 0.0086 + 0.0134 0.0033 -0.0008 -0.0004 -0.0066 + -0.0016 -0.0053 -0.0064 -0.0045 -0.0020 + -0.0007 + ( 52.09%) -0.7217* C 9 s( 35.02%)p 1.85( 64.85%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0003 -0.5918 -0.0015 -0.0044 0.0000 + -0.2703 -0.0180 0.0012 0.6101 0.0100 + 0.0001 -0.4502 -0.0049 0.0038 0.0072 + 0.0041 -0.0075 -0.0028 0.0254 0.0072 + 0.0178 0.0018 -0.0048 0.0020 0.0055 + 0.0014 0.0024 0.0056 0.0067 0.0028 + 0.0025 + 647. (0.19374) BD*( 2) C 8 - C 9 + ( 39.57%) 0.6290* C 8 s( 0.30%)p99.99( 99.67%)d 0.04( 0.01%) + f 0.09( 0.03%) + 0.0007 -0.0544 0.0009 0.0004 0.0004 + -0.1944 0.0036 -0.0019 -0.6381 -0.0080 + -0.0112 -0.7425 -0.0036 -0.0157 -0.0031 + 0.0037 0.0032 0.0008 0.0008 -0.0011 + 0.0033 0.0029 0.0016 0.0071 -0.0005 + 0.0024 0.0118 -0.0090 0.0042 -0.0027 + -0.0021 + ( 60.43%) -0.7774* C 9 s( 0.02%)p99.99( 99.92%)d 1.51( 0.03%) + f 1.20( 0.03%) + 0.0001 -0.0149 0.0018 0.0016 0.0004 + -0.1778 -0.0081 -0.0018 -0.6424 0.0043 + -0.0164 -0.7445 0.0060 -0.0150 0.0067 + 0.0002 -0.0010 -0.0012 -0.0014 0.0038 + -0.0093 -0.0038 -0.0082 -0.0106 -0.0009 + 0.0005 0.0115 -0.0098 0.0041 -0.0035 + -0.0036 + 648. (0.01133) BD*( 1) C 8 - C 19 + ( 48.38%) 0.6956* C 8 s( 34.17%)p 1.92( 65.70%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.5845 -0.0012 -0.0008 0.0002 + 0.5391 0.0060 -0.0015 0.4070 -0.0086 + -0.0037 -0.4478 0.0104 0.0028 -0.0239 + -0.0036 0.0232 0.0038 0.0055 0.0058 + -0.0071 -0.0005 -0.0002 0.0003 0.0064 + 0.0010 0.0039 0.0006 -0.0072 0.0011 + 0.0032 + ( 51.62%) -0.7184* C 19 s( 35.55%)p 1.81( 64.33%)d 0.00( 0.11%) + f 0.00( 0.01%) + -0.0002 -0.5962 0.0012 -0.0016 0.0006 + -0.5546 -0.0244 0.0069 -0.3744 -0.0001 + 0.0022 0.4414 0.0046 -0.0021 -0.0164 + -0.0054 0.0172 0.0080 0.0204 0.0047 + 0.0009 -0.0039 -0.0015 0.0016 -0.0063 + -0.0007 -0.0031 0.0022 0.0069 -0.0014 + -0.0046 + 649. (0.00600) BD*( 1) C 9 - C 10 + ( 50.20%) 0.7085* C 9 s( 35.94%)p 1.78( 63.89%)d 0.00( 0.15%) + f 0.00( 0.01%) + -0.0002 0.5993 0.0148 0.0021 0.0001 + -0.7665 -0.0129 0.0070 0.2236 0.0225 + 0.0011 -0.0219 -0.0165 -0.0020 -0.0060 + -0.0060 -0.0088 0.0038 0.0000 0.0004 + 0.0315 0.0034 -0.0180 -0.0031 0.0020 + 0.0062 -0.0012 0.0005 0.0029 -0.0045 + 0.0070 + ( 49.80%) -0.7057* C 10 s( 35.81%)p 1.79( 64.07%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.5982 0.0130 0.0050 0.0003 + 0.7767 0.0238 -0.0015 -0.1902 0.0122 + 0.0036 0.0188 -0.0147 -0.0040 -0.0210 + -0.0004 0.0097 -0.0022 -0.0063 0.0040 + 0.0162 0.0078 -0.0145 -0.0035 0.0009 + -0.0053 0.0015 -0.0011 -0.0011 0.0062 + -0.0038 + 650. (0.00652) BD*( 1) C 9 - H 25 + ( 39.31%) 0.6270* C 9 s( 28.94%)p 2.45( 70.97%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0003 -0.5379 0.0097 0.0061 -0.0002 + -0.5524 0.0083 0.0110 -0.4039 0.0045 + 0.0069 0.4910 -0.0063 -0.0081 -0.0144 + -0.0045 0.0181 0.0038 0.0133 0.0013 + -0.0060 0.0003 0.0007 -0.0009 -0.0054 + -0.0017 -0.0038 0.0013 0.0073 -0.0001 + -0.0033 + ( 60.69%) -0.7790* H 25 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0021 -0.0008 0.0117 0.0089 + -0.0104 + 651. (0.01201) BD*( 1) C 10 - C 11 + ( 50.63%) 0.7115* C 10 s( 35.60%)p 1.80( 64.19%)d 0.01( 0.20%) + f 0.00( 0.02%) + 0.0001 0.5966 -0.0007 -0.0012 -0.0004 + -0.5567 -0.0202 0.0065 -0.3576 0.0001 + 0.0059 0.4511 0.0025 -0.0064 0.0253 + 0.0022 -0.0284 -0.0026 -0.0228 -0.0007 + 0.0052 0.0014 0.0000 -0.0001 -0.0058 + -0.0019 -0.0026 0.0035 0.0086 0.0001 + -0.0053 + ( 49.37%) -0.7027* C 11 s( 33.76%)p 1.96( 66.20%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5810 0.0017 0.0003 0.0003 + 0.5429 0.0070 0.0047 0.4185 -0.0087 + 0.0016 -0.4380 0.0125 -0.0032 0.0042 + 0.0083 -0.0097 -0.0080 -0.0068 -0.0061 + 0.0062 0.0022 -0.0043 -0.0004 0.0027 + 0.0012 0.0007 -0.0012 -0.0046 -0.0001 + 0.0022 + 652. (0.16601) BD*( 2) C 10 - C 11 + ( 42.86%) 0.6547* C 10 s( 0.02%)p99.99( 99.92%)d 1.80( 0.03%) + f 2.17( 0.03%) + -0.0000 0.0121 0.0025 0.0003 -0.0000 + -0.1541 0.0031 -0.0027 -0.6629 0.0116 + -0.0130 -0.7317 0.0113 -0.0149 0.0050 + -0.0004 -0.0001 -0.0014 0.0000 0.0018 + -0.0060 -0.0033 -0.0127 -0.0059 -0.0022 + 0.0066 0.0118 -0.0101 0.0046 0.0001 + -0.0046 + ( 57.14%) -0.7559* C 11 s( 0.01%)p99.99( 99.94%)d 3.06( 0.03%) + f 1.42( 0.02%) + -0.0000 0.0103 0.0010 0.0004 0.0001 + -0.1397 -0.0052 -0.0054 -0.6311 -0.0050 + -0.0034 -0.7625 0.0023 -0.0045 -0.0068 + -0.0080 -0.0078 -0.0064 0.0025 0.0000 + -0.0041 0.0022 -0.0008 0.0094 -0.0003 + 0.0016 0.0089 -0.0070 0.0037 -0.0019 + -0.0018 + 653. (0.00649) BD*( 1) C 10 - H 26 + ( 39.23%) 0.6263* C 10 s( 28.50%)p 2.51( 71.43%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5337 0.0106 0.0040 -0.0001 + 0.2447 -0.0051 -0.0040 -0.6284 0.0091 + 0.0088 0.5091 -0.0057 -0.0077 0.0107 + 0.0018 -0.0083 -0.0026 0.0182 0.0038 + 0.0101 0.0042 -0.0008 -0.0015 -0.0051 + -0.0001 -0.0044 -0.0059 -0.0040 -0.0026 + 0.0001 + ( 60.77%) -0.7796* H 26 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0024 -0.0008 -0.0058 0.0133 + -0.0109 + 654. (0.01285) BD*( 1) C 11 - C 12 + ( 50.22%) 0.7086* C 11 s( 32.37%)p 2.09( 67.54%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0001 0.5689 -0.0024 -0.0002 -0.0002 + -0.7930 -0.0117 0.0121 0.2138 0.0031 + -0.0033 -0.0239 -0.0003 0.0003 -0.0104 + -0.0068 0.0025 0.0004 0.0039 -0.0011 + 0.0171 0.0118 -0.0120 -0.0075 0.0004 + 0.0063 -0.0016 0.0010 0.0030 -0.0063 + 0.0063 + ( 49.78%) -0.7056* C 12 s( 32.39%)p 2.08( 67.52%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0001 0.5691 -0.0033 -0.0002 -0.0002 + 0.7926 0.0103 -0.0143 -0.2150 -0.0028 + 0.0039 0.0223 0.0003 -0.0004 -0.0094 + -0.0084 -0.0000 0.0009 -0.0033 0.0000 + 0.0163 0.0143 -0.0071 -0.0090 -0.0005 + -0.0075 0.0021 0.0012 0.0010 0.0052 + -0.0054 + 655. (0.01210) BD*( 1) C 11 - C 18 + ( 49.33%) 0.7023* C 11 s( 33.79%)p 1.96( 66.17%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5813 -0.0027 0.0003 -0.0002 + -0.2365 -0.0103 -0.0038 0.6166 -0.0038 + 0.0032 -0.4747 0.0114 -0.0032 0.0071 + 0.0052 -0.0071 -0.0037 0.0109 0.0090 + 0.0037 0.0060 0.0018 -0.0001 0.0025 + -0.0010 0.0021 0.0033 0.0023 0.0020 + -0.0006 + ( 50.67%) -0.7118* C 18 s( 35.63%)p 1.80( 64.17%)d 0.01( 0.19%) + f 0.00( 0.02%) + -0.0001 -0.5969 0.0019 0.0031 0.0004 + 0.2716 0.0198 -0.0036 -0.5918 -0.0119 + 0.0101 0.4658 0.0050 -0.0079 0.0136 + 0.0039 -0.0097 -0.0036 0.0358 0.0037 + 0.0167 0.0034 -0.0002 -0.0005 -0.0063 + 0.0013 -0.0044 -0.0061 -0.0064 -0.0056 + 0.0007 + 656. (0.01168) BD*( 1) C 12 - C 13 + ( 48.98%) 0.6999* C 12 s( 33.76%)p 1.96( 66.20%)d 0.00( 0.03%) + f 0.00( 0.00%) + 0.0001 -0.5810 -0.0016 0.0002 -0.0002 + 0.5676 0.0066 0.0060 0.5679 -0.0127 + 0.0024 0.1305 -0.0069 0.0017 -0.0070 + -0.0120 -0.0042 -0.0028 -0.0018 -0.0030 + -0.0013 -0.0006 0.0084 0.0060 -0.0007 + -0.0022 -0.0017 0.0001 0.0026 -0.0031 + 0.0028 + ( 51.02%) -0.7143* C 13 s( 35.57%)p 1.81( 64.23%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5964 0.0022 0.0038 0.0006 + -0.5815 -0.0237 0.0090 -0.5195 -0.0019 + 0.0096 -0.1830 -0.0016 0.0029 -0.0322 + -0.0066 -0.0103 -0.0018 -0.0113 -0.0014 + -0.0002 -0.0005 0.0224 0.0011 0.0044 + 0.0041 0.0050 0.0001 -0.0044 0.0047 + -0.0080 + 657. (0.17769) BD*( 2) C 12 - C 13 + ( 49.12%) 0.7009* C 12 s( 0.01%)p99.99( 99.95%)d 1.82( 0.02%) + f 1.23( 0.01%) + -0.0000 0.0106 0.0002 0.0003 -0.0000 + 0.0663 0.0036 0.0028 0.1704 0.0057 + -0.0000 -0.9829 -0.0046 -0.0043 -0.0012 + -0.0033 0.0057 0.0102 -0.0036 0.0053 + -0.0010 -0.0002 -0.0001 0.0035 0.0103 + -0.0019 -0.0051 -0.0004 0.0010 -0.0002 + -0.0003 + ( 50.88%) -0.7133* C 13 s( 0.02%)p99.99( 99.92%)d 2.02( 0.03%) + f 2.23( 0.04%) + 0.0002 0.0126 0.0014 0.0006 0.0000 + 0.0963 -0.0007 0.0009 0.2195 -0.0034 + 0.0022 -0.9703 0.0105 -0.0123 0.0038 + 0.0007 -0.0050 -0.0010 -0.0125 -0.0077 + -0.0022 -0.0014 -0.0071 -0.0028 0.0153 + -0.0053 -0.0088 -0.0022 -0.0034 -0.0010 + 0.0010 + 658. (0.01165) BD*( 1) C 12 - C 17 + ( 48.98%) 0.6999* C 12 s( 33.76%)p 1.96( 66.20%)d 0.00( 0.03%) + f 0.00( 0.00%) + 0.0001 -0.5811 -0.0017 0.0002 -0.0002 + 0.2103 0.0118 0.0042 -0.7755 0.0079 + -0.0046 -0.1264 0.0073 -0.0018 0.0045 + 0.0067 0.0020 0.0009 -0.0032 -0.0032 + 0.0052 0.0102 0.0087 0.0062 0.0007 + -0.0010 0.0026 0.0018 0.0013 -0.0028 + 0.0032 + ( 51.02%) -0.7143* C 17 s( 35.59%)p 1.80( 64.21%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5966 0.0023 0.0037 0.0006 + -0.2475 -0.0197 0.0033 0.7477 0.0134 + -0.0127 0.1452 0.0006 -0.0031 0.0169 + 0.0037 0.0024 0.0012 -0.0130 -0.0018 + 0.0279 0.0056 0.0232 0.0013 -0.0037 + 0.0012 -0.0071 -0.0031 -0.0017 0.0082 + -0.0048 + 659. (0.00671) BD*( 1) C 13 - C 14 + ( 49.90%) 0.7064* C 13 s( 35.80%)p 1.79( 64.06%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.5982 -0.0138 -0.0038 -0.0000 + 0.7758 0.0261 -0.0013 -0.1926 0.0180 + 0.0026 0.0256 0.0048 0.0012 0.0245 + -0.0001 0.0013 -0.0013 -0.0017 0.0015 + -0.0142 -0.0100 0.0195 0.0010 -0.0011 + -0.0071 0.0013 0.0015 0.0004 0.0064 + -0.0032 + ( 50.10%) -0.7078* C 14 s( 35.71%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5975 -0.0057 -0.0018 0.0003 + -0.7660 -0.0163 0.0069 0.2309 0.0310 + -0.0008 -0.0156 0.0052 0.0004 0.0064 + 0.0063 -0.0038 0.0004 -0.0012 0.0007 + -0.0263 -0.0070 0.0200 0.0034 0.0003 + 0.0069 -0.0024 -0.0003 -0.0004 -0.0034 + 0.0069 + 660. (0.00658) BD*( 1) C 13 - H 27 + ( 39.48%) 0.6283* C 13 s( 28.54%)p 2.50( 71.38%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0003 0.5342 -0.0086 -0.0005 0.0006 + 0.2176 -0.0050 -0.0004 -0.8017 0.0157 + 0.0034 -0.1529 0.0023 -0.0002 -0.0144 + -0.0035 -0.0042 -0.0006 0.0021 0.0037 + -0.0145 -0.0102 -0.0006 -0.0045 0.0057 + -0.0033 0.0103 0.0048 0.0000 -0.0017 + 0.0021 + ( 60.52%) -0.7780* H 27 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0014 0.0006 -0.0073 0.0222 + 0.0044 + 661. (0.00749) BD*( 1) C 14 - C 15 + ( 49.98%) 0.7069* C 14 s( 35.71%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5975 -0.0073 -0.0015 -0.0002 + 0.2407 0.0310 -0.0016 -0.7512 -0.0155 + 0.0053 -0.1342 -0.0004 0.0006 0.0033 + 0.0081 0.0003 0.0018 -0.0118 -0.0016 + 0.0281 0.0055 0.0166 0.0031 0.0031 + -0.0028 0.0066 0.0026 0.0018 -0.0065 + 0.0022 + ( 50.02%) -0.7073* C 15 s( 35.75%)p 1.79( 64.12%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5978 -0.0062 -0.0016 0.0001 + -0.1868 0.0195 0.0013 0.7655 0.0292 + -0.0058 0.1379 0.0076 -0.0011 0.0205 + 0.0015 0.0026 0.0007 -0.0089 -0.0022 + 0.0169 0.0085 0.0193 0.0017 -0.0031 + 0.0016 -0.0062 -0.0038 -0.0011 0.0030 + -0.0063 + 662. (0.16609) BD*( 2) C 14 - C 15 + ( 49.56%) 0.7040* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0002 -0.0001 0.0004 0.0000 + 0.0804 -0.0017 0.0016 0.2002 -0.0036 + 0.0036 -0.9758 0.0187 -0.0178 0.0018 + 0.0012 -0.0043 -0.0016 -0.0077 -0.0103 + -0.0013 -0.0020 -0.0035 -0.0041 0.0139 + -0.0027 -0.0071 -0.0014 0.0023 0.0005 + -0.0000 + ( 50.44%) -0.7102* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0004 -0.0001 0.0003 -0.0000 + 0.0810 -0.0017 0.0016 0.1961 -0.0040 + 0.0036 -0.9766 0.0187 -0.0179 0.0014 + 0.0006 -0.0095 -0.0063 0.0054 0.0082 + 0.0017 0.0023 0.0004 0.0022 0.0139 + -0.0032 -0.0078 -0.0000 0.0003 -0.0003 + -0.0001 + 663. (0.00652) BD*( 1) C 14 - H 28 + ( 39.51%) 0.6286* C 14 s( 28.53%)p 2.50( 71.38%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5340 -0.0108 -0.0034 0.0002 + -0.5880 0.0138 0.0052 -0.5826 0.0135 + 0.0046 -0.1681 0.0038 0.0018 0.0262 + 0.0074 0.0051 0.0022 0.0023 0.0023 + -0.0018 0.0008 0.0019 -0.0049 0.0059 + 0.0077 0.0071 0.0012 -0.0042 0.0009 + -0.0013 + ( 60.49%) -0.7777* H 28 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0007 0.0010 0.0162 0.0161 + 0.0047 + 664. (0.00749) BD*( 1) C 15 - C 16 + ( 50.03%) 0.7073* C 15 s( 35.75%)p 1.79( 64.12%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5979 0.0063 0.0015 -0.0001 + 0.5399 -0.0024 -0.0039 0.5684 0.0352 + -0.0044 0.1592 0.0070 -0.0013 0.0245 + 0.0081 0.0087 0.0016 0.0073 0.0018 + 0.0091 -0.0030 -0.0188 -0.0016 -0.0035 + -0.0042 -0.0043 -0.0009 0.0042 -0.0063 + 0.0028 + ( 49.97%) -0.7069* C 16 s( 35.71%)p 1.80( 64.14%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5975 0.0073 0.0014 0.0002 + -0.5794 -0.0346 0.0041 -0.5289 0.0022 + 0.0037 -0.1573 -0.0022 0.0007 0.0258 + 0.0087 0.0068 0.0027 0.0109 0.0008 + -0.0114 0.0043 -0.0163 -0.0028 0.0036 + 0.0054 0.0041 -0.0006 -0.0038 0.0022 + -0.0063 + 665. (0.00668) BD*( 1) C 15 - H 29 + ( 39.59%) 0.6292* C 15 s( 28.44%)p 2.51( 71.46%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5332 -0.0102 -0.0032 0.0003 + -0.8154 0.0185 0.0082 0.2210 -0.0050 + -0.0022 -0.0230 0.0005 0.0002 -0.0125 + -0.0038 -0.0007 0.0005 -0.0053 0.0002 + 0.0217 0.0064 -0.0007 -0.0054 0.0008 + 0.0117 -0.0033 -0.0023 -0.0027 -0.0018 + 0.0020 + ( 60.41%) -0.7772* H 29 s( 99.94%)p 0.00( 0.06%) + 0.9997 -0.0005 0.0010 0.0227 -0.0062 + 0.0007 + 666. (0.00672) BD*( 1) C 16 - C 17 + ( 50.11%) 0.7079* C 16 s( 35.71%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5976 0.0057 0.0019 -0.0003 + 0.7774 0.0294 -0.0064 -0.1873 0.0186 + 0.0029 0.0279 0.0065 -0.0000 -0.0200 + -0.0029 0.0004 0.0008 0.0017 -0.0009 + 0.0185 0.0088 -0.0202 -0.0032 -0.0007 + -0.0071 0.0015 0.0013 0.0001 0.0068 + -0.0035 + ( 49.89%) -0.7064* C 17 s( 35.81%)p 1.79( 64.05%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.5983 0.0138 0.0038 0.0001 + -0.7671 -0.0137 0.0023 0.2253 0.0288 + 0.0016 -0.0163 0.0036 0.0013 -0.0005 + -0.0088 0.0053 -0.0014 0.0007 -0.0010 + 0.0280 0.0050 -0.0192 -0.0012 -0.0001 + 0.0069 -0.0025 -0.0005 -0.0007 -0.0031 + 0.0065 + 667. (0.16230) BD*( 2) C 16 - C 17 + ( 49.48%) 0.7035* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0015 0.0002 -0.0009 0.0000 + 0.0825 -0.0016 0.0012 0.2015 -0.0039 + 0.0036 -0.9754 0.0185 -0.0175 0.0008 + 0.0008 -0.0060 -0.0079 0.0076 0.0074 + 0.0020 0.0021 0.0022 0.0015 0.0144 + -0.0036 -0.0072 -0.0030 0.0002 0.0000 + 0.0008 + ( 50.52%) -0.7107* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 -0.0043 -0.0001 -0.0010 0.0000 + 0.0795 -0.0021 0.0015 0.2118 -0.0040 + 0.0035 -0.9734 0.0154 -0.0182 -0.0017 + -0.0026 0.0062 0.0122 0.0068 -0.0007 + 0.0034 -0.0022 0.0042 0.0016 0.0149 + -0.0018 -0.0084 0.0010 0.0039 0.0008 + -0.0010 + 668. (0.00652) BD*( 1) C 16 - H 30 + ( 39.52%) 0.6287* C 16 s( 28.52%)p 2.50( 71.38%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5339 0.0108 0.0034 -0.0002 + 0.2218 -0.0052 -0.0024 -0.8015 0.0186 + 0.0067 -0.1477 0.0033 0.0016 0.0115 + 0.0045 0.0045 0.0005 -0.0036 -0.0026 + 0.0236 0.0060 -0.0015 0.0051 0.0051 + -0.0034 0.0103 0.0042 0.0001 -0.0016 + 0.0010 + ( 60.48%) -0.7777* H 30 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0007 -0.0010 -0.0061 0.0222 + 0.0041 + 669. (0.00660) BD*( 1) C 17 - H 31 + ( 39.51%) 0.6286* C 17 s( 28.53%)p 2.50( 71.40%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0003 -0.5340 0.0085 0.0005 -0.0006 + -0.5843 0.0120 0.0020 -0.5852 0.0109 + 0.0027 -0.1727 0.0030 -0.0004 -0.0197 + -0.0106 -0.0047 -0.0025 -0.0007 -0.0033 + -0.0054 0.0022 0.0002 0.0044 0.0065 + 0.0075 0.0071 0.0017 -0.0047 0.0020 + -0.0014 + ( 60.49%) -0.7777* H 31 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0014 -0.0006 0.0173 0.0156 + 0.0050 + 670. (0.00629) BD*( 1) C 18 - C 19 + ( 49.70%) 0.7050* C 18 s( 35.79%)p 1.79( 64.08%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 -0.5982 -0.0119 -0.0033 -0.0000 + -0.7686 -0.0153 0.0033 0.2177 0.0244 + 0.0007 -0.0395 -0.0164 -0.0020 0.0037 + 0.0069 0.0079 -0.0042 0.0027 -0.0025 + -0.0260 -0.0055 0.0155 0.0037 0.0014 + 0.0051 -0.0018 -0.0014 0.0022 -0.0037 + 0.0064 + ( 50.30%) -0.7092* C 19 s( 35.35%)p 1.82( 64.49%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 -0.5945 -0.0124 -0.0016 -0.0001 + 0.7757 0.0272 -0.0083 -0.2046 0.0131 + 0.0024 0.0009 -0.0165 -0.0010 0.0229 + 0.0019 -0.0085 0.0016 0.0070 -0.0026 + -0.0194 -0.0084 0.0171 0.0041 0.0008 + -0.0065 0.0016 -0.0019 -0.0013 0.0073 + -0.0044 + 671. (0.12980) BD*( 2) C 18 - C 19 + ( 42.94%) 0.6553* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0010 0.0004 -0.0002 0.0000 + -0.1475 0.0049 -0.0031 -0.6528 0.0132 + -0.0123 -0.7422 0.0139 -0.0145 -0.0042 + -0.0068 -0.0026 -0.0078 0.0006 0.0011 + 0.0054 -0.0027 0.0080 0.0028 -0.0020 + -0.0003 0.0132 -0.0095 0.0051 -0.0039 + -0.0009 + ( 57.06%) -0.7554* C 19 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0001 0.0062 0.0012 -0.0003 0.0000 + -0.1645 0.0020 -0.0023 -0.6449 0.0106 + -0.0135 -0.7454 0.0112 -0.0155 0.0033 + 0.0060 0.0070 0.0083 -0.0022 -0.0027 + 0.0061 0.0057 0.0056 0.0046 -0.0003 + 0.0050 0.0116 -0.0107 0.0051 -0.0021 + -0.0049 + 672. (0.00653) BD*( 1) C 18 - H 32 + ( 39.30%) 0.6269* C 18 s( 28.51%)p 2.50( 71.41%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0003 0.5339 -0.0083 -0.0005 0.0004 + -0.5578 0.0121 0.0024 -0.4169 0.0077 + 0.0024 0.4784 -0.0085 -0.0020 0.0165 + 0.0066 -0.0143 -0.0068 0.0009 -0.0054 + 0.0024 0.0006 0.0031 0.0005 -0.0078 + 0.0005 -0.0061 -0.0007 0.0080 -0.0030 + -0.0014 + ( 60.70%) -0.7791* H 32 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0016 0.0006 0.0165 0.0105 + -0.0130 + 673. (0.00631) BD*( 1) C 19 - H 33 + ( 39.51%) 0.6286* C 19 s( 29.04%)p 2.44( 70.88%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0004 0.5388 -0.0070 -0.0028 0.0007 + 0.2448 -0.0048 -0.0032 -0.6329 0.0133 + 0.0053 0.4980 -0.0106 -0.0036 -0.0087 + -0.0037 0.0107 0.0028 -0.0088 -0.0086 + -0.0136 -0.0058 0.0043 0.0010 -0.0085 + -0.0032 -0.0059 -0.0074 -0.0033 -0.0011 + -0.0026 + ( 60.49%) -0.7778* H 33 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0008 0.0010 -0.0072 0.0176 + -0.0142 + + + 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) C 1 - C 2 92.1 41.4 91.4 25.3 16.1 85.8 224.5 3.7 + 2. BD ( 1) C 1 - C 8 91.3 164.6 90.2 180.7 16.1 90.5 341.3 3.7 + 3. BD ( 1) C 2 - C 3 60.5 94.8 58.4 95.6 2.2 116.8 271.9 3.7 + 4. BD ( 2) C 2 - C 3 60.5 94.8 143.6 136.9 90.8 143.5 136.3 89.5 + 5. BD ( 1) C 2 - C 7 121.1 345.6 -- -- -- 59.3 168.9 2.8 + 6. BD ( 1) C 3 - C 4 91.9 41.1 90.7 43.9 3.1 86.6 217.9 3.5 + 8. BD ( 1) C 4 - C 5 121.4 345.7 120.5 349.8 3.6 57.7 161.4 3.7 + 9. BD ( 2) C 4 - C 5 121.4 345.7 36.1 312.9 89.9 35.6 313.2 89.7 + 11. BD ( 1) C 5 - C 6 119.2 275.0 120.7 278.9 3.7 62.2 91.2 3.6 + 13. BD ( 1) C 6 - C 7 88.2 221.3 90.9 223.8 3.6 94.5 39.1 3.5 + 14. BD ( 2) C 6 - C 7 88.2 221.3 35.6 313.0 89.6 35.8 315.0 89.3 + 17. BD ( 1) C 8 - C 9 126.1 111.8 128.1 110.8 2.2 56.6 294.8 3.6 + 18. BD ( 2) C 8 - C 9 126.1 111.8 42.0 73.7 90.7 42.1 74.0 89.5 + 19. BD ( 1) C 8 - C 19 56.4 216.4 -- -- -- 123.0 33.1 2.9 + 20. BD ( 1) C 9 - C 10 91.5 164.9 92.9 162.3 3.0 90.0 347.7 3.1 + 22. BD ( 1) C 10 - C 11 56.4 215.3 56.3 211.6 3.0 121.8 36.6 2.1 + 23. BD ( 2) C 10 - C 11 56.4 215.3 137.2 257.0 89.0 139.3 256.8 89.3 + 26. BD ( 1) C 11 - C 18 54.6 292.6 -- -- -- 125.1 115.9 2.7 + 27. BD ( 1) C 12 - C 13 101.3 223.5 98.9 223.9 2.5 77.0 40.6 3.3 + 28. BD ( 2) C 12 - C 13 101.3 223.5 169.1 67.5 88.7 166.2 66.2 88.5 + 29. BD ( 1) C 12 - C 17 80.4 106.7 81.5 106.3 1.1 100.2 289.4 2.8 + 30. BD ( 1) C 13 - C 14 91.6 164.9 92.2 167.9 3.1 89.3 341.4 3.6 + 32. BD ( 1) C 14 - C 15 80.2 105.7 80.6 109.5 3.8 100.2 281.9 3.8 + 33. BD ( 2) C 14 - C 15 80.2 105.7 167.5 68.2 89.8 167.8 67.6 89.9 + 35. BD ( 1) C 15 - C 16 78.6 44.4 78.4 48.3 3.8 101.2 220.6 3.8 + 37. BD ( 1) C 16 - C 17 88.4 344.8 87.6 348.3 3.6 90.8 161.8 3.1 + 38. BD ( 2) C 16 - C 17 88.4 344.8 167.4 67.8 90.0 13.0 249.5 90.3 + 41. BD ( 1) C 18 - C 19 88.3 344.7 85.9 342.7 3.1 88.8 166.6 3.4 + 42. BD ( 2) C 18 - C 19 88.3 344.7 138.0 257.4 89.4 138.3 255.7 89.5 + 64. LP*( 1) C 1 -- -- 172.3 270.3 -- -- -- -- + 633. BD*( 2) C 2 - C 3 60.5 94.8 143.6 136.9 90.8 143.5 136.3 89.5 + 638. BD*( 2) C 4 - C 5 121.4 345.7 36.1 312.9 89.9 35.6 313.2 89.7 + 643. BD*( 2) C 6 - C 7 88.2 221.3 35.6 313.0 89.6 35.8 315.0 89.3 + 647. BD*( 2) C 8 - C 9 126.1 111.8 42.0 73.7 90.7 42.1 74.0 89.5 + 652. BD*( 2) C 10 - C 11 56.4 215.3 137.2 257.0 89.0 139.3 256.8 89.3 + 657. BD*( 2) C 12 - C 13 101.3 223.5 169.1 67.5 88.7 166.2 66.2 88.5 + 662. BD*( 2) C 14 - C 15 80.2 105.7 167.5 68.2 89.8 167.8 67.6 89.9 + 667. BD*( 2) C 16 - C 17 88.4 344.8 167.4 67.8 90.0 13.0 249.5 90.3 + 671. BD*( 2) C 18 - C 19 88.3 344.7 138.0 257.4 89.4 138.3 255.7 89.5 + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.25 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) C 1 - C 2 /118. RY*( 1) C 3 0.50 2.29 0.043 + 1. BD ( 1) C 1 - C 2 /222. RY*( 1) C 7 0.61 2.16 0.046 + 1. BD ( 1) C 1 - C 2 /249. RY*( 2) C 8 0.81 1.82 0.049 + 1. BD ( 1) C 1 - C 2 /632. BD*( 1) C 2 - C 3 0.45 1.17 0.029 + 1. BD ( 1) C 1 - C 2 /634. BD*( 1) C 2 - C 7 0.56 1.17 0.032 + 1. BD ( 1) C 1 - C 2 /635. BD*( 1) C 3 - C 4 1.29 1.18 0.049 + 1. BD ( 1) C 1 - C 2 /642. BD*( 1) C 6 - C 7 1.71 1.18 0.057 + 1. BD ( 1) C 1 - C 2 /648. BD*( 1) C 8 - C 19 1.13 1.17 0.046 + 2. BD ( 1) C 1 - C 8 / 93. RY*( 2) C 2 0.80 1.81 0.048 + 2. BD ( 1) C 1 - C 8 /274. RY*( 1) C 9 0.59 2.27 0.046 + 2. BD ( 1) C 1 - C 8 /534. RY*( 1) C 19 0.60 2.17 0.046 + 2. BD ( 1) C 1 - C 8 /634. BD*( 1) C 2 - C 7 1.12 1.17 0.046 + 2. BD ( 1) C 1 - C 8 /646. BD*( 1) C 8 - C 9 0.47 1.17 0.030 + 2. BD ( 1) C 1 - C 8 /648. BD*( 1) C 8 - C 19 0.58 1.17 0.033 + 2. BD ( 1) C 1 - C 8 /649. BD*( 1) C 9 - C 10 1.31 1.18 0.050 + 2. BD ( 1) C 1 - C 8 /670. BD*( 1) C 18 - C 19 1.72 1.18 0.057 + 3. BD ( 1) C 2 - C 3 / 64. LP*( 1) C 1 0.65 0.69 0.028 + 3. BD ( 1) C 2 - C 3 / 65. LP*( 2) C 1 3.02 0.67 0.059 + 3. BD ( 1) C 2 - C 3 / 66. RY*( 1) C 1 0.33 1.79 0.031 + 3. BD ( 1) C 2 - C 3 /144. RY*( 1) C 4 0.47 2.22 0.041 + 3. BD ( 1) C 2 - C 3 /145. RY*( 2) C 4 0.34 2.13 0.034 + 3. BD ( 1) C 2 - C 3 /222. RY*( 1) C 7 0.46 2.22 0.041 + 3. BD ( 1) C 2 - C 3 /224. RY*( 3) C 7 0.26 2.28 0.031 + 3. BD ( 1) C 2 - C 3 /630. BD*( 1) C 1 - C 2 0.79 1.14 0.038 + 3. BD ( 1) C 2 - C 3 /631. BD*( 1) C 1 - C 8 0.35 1.14 0.025 + 3. BD ( 1) C 2 - C 3 /634. BD*( 1) C 2 - C 7 1.14 1.23 0.047 + 3. BD ( 1) C 2 - C 3 /635. BD*( 1) C 3 - C 4 0.63 1.24 0.035 + 3. BD ( 1) C 2 - C 3 /639. BD*( 1) C 4 - H 21 1.22 1.10 0.047 + 3. BD ( 1) C 2 - C 3 /645. BD*( 1) C 7 - H 24 1.32 1.11 0.049 + 4. BD ( 2) C 2 - C 3 / 64. LP*( 1) C 1 10.12 0.24 0.065 + 4. BD ( 2) C 2 - C 3 / 65. LP*( 2) C 1 8.34 0.22 0.057 + 4. BD ( 2) C 2 - C 3 /146. RY*( 3) C 4 0.43 0.80 0.026 + 4. BD ( 2) C 2 - C 3 /225. RY*( 4) C 7 0.84 0.94 0.040 + 4. BD ( 2) C 2 - C 3 /633. BD*( 2) C 2 - C 3 0.59 0.27 0.016 + 4. BD ( 2) C 2 - C 3 /638. BD*( 2) C 4 - C 5 6.25 0.27 0.054 + 4. BD ( 2) C 2 - C 3 /643. BD*( 2) C 6 - C 7 11.91 0.28 0.075 + 5. BD ( 1) C 2 - C 7 / 64. LP*( 1) C 1 0.35 0.69 0.021 + 5. BD ( 1) C 2 - C 7 / 67. RY*( 2) C 1 0.32 1.81 0.031 + 5. BD ( 1) C 2 - C 7 /118. RY*( 1) C 3 0.38 2.35 0.038 + 5. BD ( 1) C 2 - C 7 /196. RY*( 1) C 6 0.37 2.28 0.037 + 5. BD ( 1) C 2 - C 7 /197. RY*( 2) C 6 0.34 2.30 0.035 + 5. BD ( 1) C 2 - C 7 /630. BD*( 1) C 1 - C 2 0.45 1.13 0.029 + 5. BD ( 1) C 2 - C 7 /631. BD*( 1) C 1 - C 8 0.75 1.13 0.037 + 5. BD ( 1) C 2 - C 7 /632. BD*( 1) C 2 - C 3 1.14 1.23 0.047 + 5. BD ( 1) C 2 - C 7 /636. BD*( 1) C 3 - H 20 1.47 1.11 0.051 + 5. BD ( 1) C 2 - C 7 /642. BD*( 1) C 6 - C 7 0.66 1.24 0.036 + 5. BD ( 1) C 2 - C 7 /644. BD*( 1) C 6 - H 23 1.28 1.10 0.048 + 6. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 2 0.60 2.10 0.045 + 6. BD ( 1) C 3 - C 4 / 93. RY*( 2) C 2 0.41 1.87 0.035 + 6. BD ( 1) C 3 - C 4 /170. RY*( 1) C 5 0.43 2.24 0.039 + 6. BD ( 1) C 3 - C 4 /171. RY*( 2) C 5 0.36 2.30 0.037 + 6. BD ( 1) C 3 - C 4 /630. BD*( 1) C 1 - C 2 2.14 1.13 0.062 + 6. BD ( 1) C 3 - C 4 /632. BD*( 1) C 2 - C 3 0.99 1.23 0.044 + 6. BD ( 1) C 3 - C 4 /637. BD*( 1) C 4 - C 5 0.72 1.24 0.038 + 6. BD ( 1) C 3 - C 4 /641. BD*( 1) C 5 - H 22 1.33 1.10 0.049 + 7. BD ( 1) C 3 - H 20 / 92. RY*( 1) C 2 0.73 1.92 0.048 + 7. BD ( 1) C 3 - H 20 /144. RY*( 1) C 4 0.52 2.04 0.041 + 7. BD ( 1) C 3 - H 20 /634. BD*( 1) C 2 - C 7 2.50 1.04 0.064 + 7. BD ( 1) C 3 - H 20 /637. BD*( 1) C 4 - C 5 2.04 1.05 0.059 + 8. BD ( 1) C 4 - C 5 /118. RY*( 1) C 3 0.44 2.36 0.041 + 8. BD ( 1) C 4 - C 5 /119. RY*( 2) C 3 0.58 2.13 0.045 + 8. BD ( 1) C 4 - C 5 /196. RY*( 1) C 6 0.47 2.29 0.041 + 8. BD ( 1) C 4 - C 5 /197. RY*( 2) C 6 0.36 2.30 0.037 + 8. BD ( 1) C 4 - C 5 /635. BD*( 1) C 3 - C 4 0.76 1.24 0.039 + 8. BD ( 1) C 4 - C 5 /636. BD*( 1) C 3 - H 20 1.30 1.11 0.048 + 8. BD ( 1) C 4 - C 5 /640. BD*( 1) C 5 - C 6 0.73 1.24 0.038 + 8. BD ( 1) C 4 - C 5 /644. BD*( 1) C 6 - H 23 1.31 1.11 0.048 + 9. BD ( 2) C 4 - C 5 /198. RY*( 3) C 6 0.54 0.79 0.029 + 9. BD ( 2) C 4 - C 5 /633. BD*( 2) C 2 - C 3 14.19 0.27 0.078 + 9. BD ( 2) C 4 - C 5 /643. BD*( 2) C 6 - C 7 6.60 0.27 0.055 + 10. BD ( 1) C 4 - H 21 /118. RY*( 1) C 3 1.13 2.17 0.063 + 10. BD ( 1) C 4 - H 21 /170. RY*( 1) C 5 0.81 2.06 0.052 + 10. BD ( 1) C 4 - H 21 /565. RY*( 1) H 21 0.31 1.50 0.027 + 10. BD ( 1) C 4 - H 21 /570. RY*( 1) H 22 0.27 1.46 0.025 + 10. BD ( 1) C 4 - H 21 /632. BD*( 1) C 2 - C 3 2.32 1.04 0.062 + 10. BD ( 1) C 4 - H 21 /640. BD*( 1) C 5 - C 6 2.07 1.05 0.059 + 11. BD ( 1) C 5 - C 6 /144. RY*( 1) C 4 0.38 2.22 0.037 + 11. BD ( 1) C 5 - C 6 /145. RY*( 2) C 4 0.52 2.13 0.042 + 11. BD ( 1) C 5 - C 6 /222. RY*( 1) C 7 0.45 2.22 0.040 + 11. BD ( 1) C 5 - C 6 /223. RY*( 2) C 7 0.61 2.15 0.046 + 11. BD ( 1) C 5 - C 6 /637. BD*( 1) C 4 - C 5 0.74 1.24 0.038 + 11. BD ( 1) C 5 - C 6 /639. BD*( 1) C 4 - H 21 1.31 1.10 0.048 + 11. BD ( 1) C 5 - C 6 /642. BD*( 1) C 6 - C 7 0.72 1.24 0.038 + 11. BD ( 1) C 5 - C 6 /645. BD*( 1) C 7 - H 24 1.25 1.11 0.047 + 12. BD ( 1) C 5 - H 22 /144. RY*( 1) C 4 0.99 2.04 0.057 + 12. BD ( 1) C 5 - H 22 /196. RY*( 1) C 6 0.87 2.10 0.054 + 12. BD ( 1) C 5 - H 22 /570. RY*( 1) H 22 0.27 1.46 0.025 + 12. BD ( 1) C 5 - H 22 /635. BD*( 1) C 3 - C 4 2.09 1.05 0.059 + 12. BD ( 1) C 5 - H 22 /642. BD*( 1) C 6 - C 7 2.08 1.05 0.059 + 13. BD ( 1) C 6 - C 7 / 92. RY*( 1) C 2 0.72 2.10 0.049 + 13. BD ( 1) C 6 - C 7 /170. RY*( 1) C 5 0.40 2.24 0.038 + 13. BD ( 1) C 6 - C 7 /171. RY*( 2) C 5 0.42 2.30 0.039 + 13. BD ( 1) C 6 - C 7 /630. BD*( 1) C 1 - C 2 1.79 1.13 0.057 + 13. BD ( 1) C 6 - C 7 /634. BD*( 1) C 2 - C 7 0.90 1.22 0.042 + 13. BD ( 1) C 6 - C 7 /640. BD*( 1) C 5 - C 6 0.70 1.23 0.037 + 13. BD ( 1) C 6 - C 7 /641. BD*( 1) C 5 - H 22 1.33 1.10 0.048 + 14. BD ( 2) C 6 - C 7 /172. RY*( 3) C 5 0.41 0.87 0.026 + 14. BD ( 2) C 6 - C 7 /633. BD*( 2) C 2 - C 3 7.26 0.27 0.056 + 14. BD ( 2) C 6 - C 7 /638. BD*( 2) C 4 - C 5 13.20 0.27 0.077 + 15. BD ( 1) C 6 - H 23 /170. RY*( 1) C 5 0.87 2.06 0.054 + 15. BD ( 1) C 6 - H 23 /222. RY*( 1) C 7 0.93 2.04 0.055 + 15. BD ( 1) C 6 - H 23 /575. RY*( 1) H 23 0.26 1.47 0.025 + 15. BD ( 1) C 6 - H 23 /580. RY*( 1) H 24 0.25 1.65 0.026 + 15. BD ( 1) C 6 - H 23 /634. BD*( 1) C 2 - C 7 2.16 1.04 0.060 + 15. BD ( 1) C 6 - H 23 /637. BD*( 1) C 4 - C 5 2.09 1.05 0.059 + 16. BD ( 1) C 7 - H 24 / 92. RY*( 1) C 2 1.24 1.91 0.062 + 16. BD ( 1) C 7 - H 24 / 96. RY*( 5) C 2 0.32 2.72 0.038 + 16. BD ( 1) C 7 - H 24 /196. RY*( 1) C 6 0.85 2.10 0.054 + 16. BD ( 1) C 7 - H 24 /575. RY*( 1) H 23 0.33 1.47 0.028 + 16. BD ( 1) C 7 - H 24 /580. RY*( 1) H 24 0.31 1.64 0.029 + 16. BD ( 1) C 7 - H 24 /632. BD*( 1) C 2 - C 3 2.61 1.04 0.066 + 16. BD ( 1) C 7 - H 24 /640. BD*( 1) C 5 - C 6 2.06 1.05 0.059 + 17. BD ( 1) C 8 - C 9 / 64. LP*( 1) C 1 0.31 0.70 0.020 + 17. BD ( 1) C 8 - C 9 / 65. LP*( 2) C 1 3.39 0.67 0.063 + 17. BD ( 1) C 8 - C 9 / 66. RY*( 1) C 1 0.25 1.79 0.027 + 17. BD ( 1) C 8 - C 9 /300. RY*( 1) C 10 0.48 2.30 0.042 + 17. BD ( 1) C 8 - C 9 /301. RY*( 2) C 10 0.56 2.03 0.043 + 17. BD ( 1) C 8 - C 9 /534. RY*( 1) C 19 0.45 2.23 0.040 + 17. BD ( 1) C 8 - C 9 /535. RY*( 2) C 19 0.27 2.08 0.030 + 17. BD ( 1) C 8 - C 9 /630. BD*( 1) C 1 - C 2 0.35 1.14 0.025 + 17. BD ( 1) C 8 - C 9 /631. BD*( 1) C 1 - C 8 0.83 1.14 0.039 + 17. BD ( 1) C 8 - C 9 /648. BD*( 1) C 8 - C 19 1.16 1.23 0.048 + 17. BD ( 1) C 8 - C 9 /649. BD*( 1) C 9 - C 10 0.63 1.24 0.035 + 17. BD ( 1) C 8 - C 9 /653. BD*( 1) C 10 - H 26 1.18 1.10 0.046 + 17. BD ( 1) C 8 - C 9 /673. BD*( 1) C 19 - H 33 1.34 1.11 0.049 + 18. BD ( 2) C 8 - C 9 / 64. LP*( 1) C 1 12.67 0.24 0.073 + 18. BD ( 2) C 8 - C 9 / 65. LP*( 2) C 1 5.68 0.22 0.047 + 18. BD ( 2) C 8 - C 9 /302. RY*( 3) C 10 0.26 0.89 0.022 + 18. BD ( 2) C 8 - C 9 /536. RY*( 3) C 19 0.79 0.94 0.039 + 18. BD ( 2) C 8 - C 9 /647. BD*( 2) C 8 - C 9 0.65 0.27 0.017 + 18. BD ( 2) C 8 - C 9 /652. BD*( 2) C 10 - C 11 5.99 0.28 0.053 + 18. BD ( 2) C 8 - C 9 /671. BD*( 2) C 18 - C 19 11.99 0.28 0.075 + 19. BD ( 1) C 8 - C 19 / 64. LP*( 1) C 1 0.39 0.69 0.022 + 19. BD ( 1) C 8 - C 19 /274. RY*( 1) C 9 0.32 2.34 0.035 + 19. BD ( 1) C 8 - C 19 /275. RY*( 2) C 9 0.48 2.01 0.039 + 19. BD ( 1) C 8 - C 19 /508. RY*( 1) C 18 0.35 2.27 0.036 + 19. BD ( 1) C 8 - C 19 /509. RY*( 2) C 18 0.60 2.11 0.045 + 19. BD ( 1) C 8 - C 19 /630. BD*( 1) C 1 - C 2 0.75 1.14 0.037 + 19. BD ( 1) C 8 - C 19 /631. BD*( 1) C 1 - C 8 0.47 1.14 0.029 + 19. BD ( 1) C 8 - C 19 /646. BD*( 1) C 8 - C 9 1.18 1.23 0.048 + 19. BD ( 1) C 8 - C 19 /650. BD*( 1) C 9 - H 25 1.49 1.11 0.051 + 19. BD ( 1) C 8 - C 19 /670. BD*( 1) C 18 - C 19 0.66 1.24 0.036 + 19. BD ( 1) C 8 - C 19 /672. BD*( 1) C 18 - H 32 1.23 1.10 0.047 + 20. BD ( 1) C 9 - C 10 /248. RY*( 1) C 8 0.50 2.13 0.041 + 20. BD ( 1) C 9 - C 10 /249. RY*( 2) C 8 0.39 1.88 0.034 + 20. BD ( 1) C 9 - C 10 /326. RY*( 1) C 11 0.64 2.18 0.047 + 20. BD ( 1) C 9 - C 10 /631. BD*( 1) C 1 - C 8 2.17 1.13 0.063 + 20. BD ( 1) C 9 - C 10 /646. BD*( 1) C 8 - C 9 1.00 1.23 0.044 + 20. BD ( 1) C 9 - C 10 /651. BD*( 1) C 10 - C 11 0.84 1.22 0.040 + 20. BD ( 1) C 9 - C 10 /654. BD*( 1) C 11 - C 12 1.96 1.15 0.060 + 21. BD ( 1) C 9 - H 25 /248. RY*( 1) C 8 0.72 1.95 0.047 + 21. BD ( 1) C 9 - H 25 /300. RY*( 1) C 10 0.63 2.11 0.046 + 21. BD ( 1) C 9 - H 25 /648. BD*( 1) C 8 - C 19 2.50 1.05 0.065 + 21. BD ( 1) C 9 - H 25 /651. BD*( 1) C 10 - C 11 2.19 1.04 0.060 + 22. BD ( 1) C 10 - C 11 /274. RY*( 1) C 9 0.46 2.33 0.042 + 22. BD ( 1) C 10 - C 11 /275. RY*( 2) C 9 0.30 2.00 0.031 + 22. BD ( 1) C 10 - C 11 /353. RY*( 2) C 12 0.63 1.73 0.042 + 22. BD ( 1) C 10 - C 11 /508. RY*( 1) C 18 0.38 2.26 0.037 + 22. BD ( 1) C 10 - C 11 /649. BD*( 1) C 9 - C 10 0.72 1.23 0.038 + 22. BD ( 1) C 10 - C 11 /650. BD*( 1) C 9 - H 25 1.22 1.10 0.046 + 22. BD ( 1) C 10 - C 11 /654. BD*( 1) C 11 - C 12 0.68 1.15 0.035 + 22. BD ( 1) C 10 - C 11 /655. BD*( 1) C 11 - C 18 0.90 1.21 0.042 + 22. BD ( 1) C 10 - C 11 /656. BD*( 1) C 12 - C 13 1.06 1.21 0.045 + 22. BD ( 1) C 10 - C 11 /657. BD*( 2) C 12 - C 13 0.38 0.72 0.023 + 22. BD ( 1) C 10 - C 11 /672. BD*( 1) C 18 - H 32 1.41 1.10 0.050 + 23. BD ( 2) C 10 - C 11 /510. RY*( 3) C 18 0.61 0.86 0.032 + 23. BD ( 2) C 10 - C 11 /647. BD*( 2) C 8 - C 9 14.49 0.27 0.079 + 23. BD ( 2) C 10 - C 11 /656. BD*( 1) C 12 - C 13 0.87 0.76 0.036 + 23. BD ( 2) C 10 - C 11 /657. BD*( 2) C 12 - C 13 2.44 0.27 0.033 + 23. BD ( 2) C 10 - C 11 /658. BD*( 1) C 12 - C 17 0.73 0.76 0.033 + 23. BD ( 2) C 10 - C 11 /671. BD*( 2) C 18 - C 19 6.33 0.27 0.054 + 24. BD ( 1) C 10 - H 26 /274. RY*( 1) C 9 0.70 2.15 0.049 + 24. BD ( 1) C 10 - H 26 /326. RY*( 1) C 11 0.87 2.00 0.053 + 24. BD ( 1) C 10 - H 26 /646. BD*( 1) C 8 - C 9 2.28 1.05 0.062 + 24. BD ( 1) C 10 - H 26 /655. BD*( 1) C 11 - C 18 2.51 1.04 0.064 + 25. BD ( 1) C 11 - C 12 /300. RY*( 1) C 10 0.60 2.24 0.046 + 25. BD ( 1) C 11 - C 12 /378. RY*( 1) C 13 0.47 2.15 0.040 + 25. BD ( 1) C 11 - C 12 /482. RY*( 1) C 17 0.48 2.15 0.041 + 25. BD ( 1) C 11 - C 12 /508. RY*( 1) C 18 0.46 2.22 0.041 + 25. BD ( 1) C 11 - C 12 /649. BD*( 1) C 9 - C 10 1.23 1.19 0.048 + 25. BD ( 1) C 11 - C 12 /651. BD*( 1) C 10 - C 11 0.59 1.17 0.033 + 25. BD ( 1) C 11 - C 12 /655. BD*( 1) C 11 - C 18 0.60 1.17 0.034 + 25. BD ( 1) C 11 - C 12 /656. BD*( 1) C 12 - C 13 0.60 1.17 0.033 + 25. BD ( 1) C 11 - C 12 /658. BD*( 1) C 12 - C 17 0.60 1.17 0.033 + 25. BD ( 1) C 11 - C 12 /659. BD*( 1) C 13 - C 14 1.22 1.19 0.048 + 25. BD ( 1) C 11 - C 12 /666. BD*( 1) C 16 - C 17 1.21 1.19 0.048 + 25. BD ( 1) C 11 - C 12 /670. BD*( 1) C 18 - C 19 1.21 1.19 0.048 + 26. BD ( 1) C 11 - C 18 /300. RY*( 1) C 10 0.28 2.29 0.032 + 26. BD ( 1) C 11 - C 18 /353. RY*( 2) C 12 0.62 1.73 0.041 + 26. BD ( 1) C 11 - C 18 /534. RY*( 1) C 19 0.37 2.22 0.036 + 26. BD ( 1) C 11 - C 18 /535. RY*( 2) C 19 0.51 2.07 0.041 + 26. BD ( 1) C 11 - C 18 /651. BD*( 1) C 10 - C 11 0.92 1.21 0.042 + 26. BD ( 1) C 11 - C 18 /653. BD*( 1) C 10 - H 26 1.43 1.09 0.050 + 26. BD ( 1) C 11 - C 18 /654. BD*( 1) C 11 - C 12 0.69 1.15 0.035 + 26. BD ( 1) C 11 - C 18 /657. BD*( 2) C 12 - C 13 0.44 0.72 0.025 + 26. BD ( 1) C 11 - C 18 /658. BD*( 1) C 12 - C 17 1.01 1.21 0.044 + 26. BD ( 1) C 11 - C 18 /670. BD*( 1) C 18 - C 19 0.69 1.23 0.037 + 26. BD ( 1) C 11 - C 18 /673. BD*( 1) C 19 - H 33 1.17 1.10 0.045 + 27. BD ( 1) C 12 - C 13 /327. RY*( 2) C 11 0.62 1.76 0.042 + 27. BD ( 1) C 12 - C 13 /404. RY*( 1) C 14 0.38 2.23 0.037 + 27. BD ( 1) C 12 - C 13 /405. RY*( 2) C 14 0.28 2.20 0.031 + 27. BD ( 1) C 12 - C 13 /482. RY*( 1) C 17 0.36 2.19 0.036 + 27. BD ( 1) C 12 - C 13 /651. BD*( 1) C 10 - C 11 1.08 1.21 0.046 + 27. BD ( 1) C 12 - C 13 /652. BD*( 2) C 10 - C 11 0.45 0.72 0.025 + 27. BD ( 1) C 12 - C 13 /654. BD*( 1) C 11 - C 12 0.66 1.14 0.035 + 27. BD ( 1) C 12 - C 13 /658. BD*( 1) C 12 - C 17 0.93 1.21 0.042 + 27. BD ( 1) C 12 - C 13 /659. BD*( 1) C 13 - C 14 0.70 1.23 0.037 + 27. BD ( 1) C 12 - C 13 /663. BD*( 1) C 14 - H 28 1.24 1.10 0.047 + 27. BD ( 1) C 12 - C 13 /669. BD*( 1) C 17 - H 31 1.42 1.10 0.050 + 28. BD ( 2) C 12 - C 13 /406. RY*( 3) C 14 0.53 0.75 0.028 + 28. BD ( 2) C 12 - C 13 /484. RY*( 3) C 17 0.74 0.85 0.035 + 28. BD ( 2) C 12 - C 13 /651. BD*( 1) C 10 - C 11 1.06 0.77 0.040 + 28. BD ( 2) C 12 - C 13 /652. BD*( 2) C 10 - C 11 3.48 0.28 0.040 + 28. BD ( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.95 0.77 0.037 + 28. BD ( 2) C 12 - C 13 /662. BD*( 2) C 14 - C 15 9.84 0.27 0.066 + 28. BD ( 2) C 12 - C 13 /667. BD*( 2) C 16 - C 17 10.00 0.27 0.066 + 29. BD ( 1) C 12 - C 17 /327. RY*( 2) C 11 0.61 1.76 0.042 + 29. BD ( 1) C 12 - C 17 /378. RY*( 1) C 13 0.36 2.19 0.036 + 29. BD ( 1) C 12 - C 17 /456. RY*( 1) C 16 0.39 2.23 0.037 + 29. BD ( 1) C 12 - C 17 /457. RY*( 2) C 16 0.27 2.19 0.031 + 29. BD ( 1) C 12 - C 17 /652. BD*( 2) C 10 - C 11 0.52 0.73 0.027 + 29. BD ( 1) C 12 - C 17 /654. BD*( 1) C 11 - C 12 0.66 1.14 0.035 + 29. BD ( 1) C 12 - C 17 /655. BD*( 1) C 11 - C 18 1.03 1.21 0.045 + 29. BD ( 1) C 12 - C 17 /656. BD*( 1) C 12 - C 13 0.92 1.21 0.042 + 29. BD ( 1) C 12 - C 17 /660. BD*( 1) C 13 - H 27 1.42 1.10 0.050 + 29. BD ( 1) C 12 - C 17 /666. BD*( 1) C 16 - C 17 0.71 1.23 0.037 + 29. BD ( 1) C 12 - C 17 /668. BD*( 1) C 16 - H 30 1.24 1.10 0.047 + 30. BD ( 1) C 13 - C 14 /352. RY*( 1) C 12 0.72 2.12 0.049 + 30. BD ( 1) C 13 - C 14 /430. RY*( 1) C 15 0.41 2.22 0.038 + 30. BD ( 1) C 13 - C 14 /431. RY*( 2) C 15 0.36 2.30 0.037 + 30. BD ( 1) C 13 - C 14 /654. BD*( 1) C 11 - C 12 1.97 1.15 0.060 + 30. BD ( 1) C 13 - C 14 /656. BD*( 1) C 12 - C 13 0.89 1.22 0.042 + 30. BD ( 1) C 13 - C 14 /661. BD*( 1) C 14 - C 15 0.75 1.24 0.038 + 30. BD ( 1) C 13 - C 14 /665. BD*( 1) C 15 - H 29 1.35 1.10 0.049 + 31. BD ( 1) C 13 - H 27 /352. RY*( 1) C 12 1.20 1.94 0.061 + 31. BD ( 1) C 13 - H 27 /354. RY*( 3) C 12 0.46 2.93 0.047 + 31. BD ( 1) C 13 - H 27 /404. RY*( 1) C 14 0.85 2.05 0.053 + 31. BD ( 1) C 13 - H 27 /595. RY*( 1) H 27 0.28 1.84 0.029 + 31. BD ( 1) C 13 - H 27 /600. RY*( 1) H 28 0.35 1.51 0.029 + 31. BD ( 1) C 13 - H 27 /658. BD*( 1) C 12 - C 17 2.56 1.03 0.065 + 31. BD ( 1) C 13 - H 27 /661. BD*( 1) C 14 - C 15 2.09 1.05 0.059 + 32. BD ( 1) C 14 - C 15 /378. RY*( 1) C 13 0.47 2.20 0.041 + 32. BD ( 1) C 14 - C 15 /379. RY*( 2) C 13 0.60 2.12 0.045 + 32. BD ( 1) C 14 - C 15 /456. RY*( 1) C 16 0.47 2.24 0.041 + 32. BD ( 1) C 14 - C 15 /457. RY*( 2) C 16 0.41 2.20 0.038 + 32. BD ( 1) C 14 - C 15 /659. BD*( 1) C 13 - C 14 0.74 1.24 0.038 + 32. BD ( 1) C 14 - C 15 /660. BD*( 1) C 13 - H 27 1.28 1.11 0.047 + 32. BD ( 1) C 14 - C 15 /664. BD*( 1) C 15 - C 16 0.76 1.24 0.039 + 32. BD ( 1) C 14 - C 15 /668. BD*( 1) C 16 - H 30 1.33 1.11 0.049 + 33. BD ( 2) C 14 - C 15 /458. RY*( 3) C 16 0.58 0.74 0.029 + 33. BD ( 2) C 14 - C 15 /657. BD*( 2) C 12 - C 13 9.91 0.28 0.067 + 33. BD ( 2) C 14 - C 15 /667. BD*( 2) C 16 - C 17 9.84 0.27 0.066 + 34. BD ( 1) C 14 - H 28 /378. RY*( 1) C 13 0.94 2.01 0.055 + 34. BD ( 1) C 14 - H 28 /430. RY*( 1) C 15 0.83 2.04 0.052 + 34. BD ( 1) C 14 - H 28 /605. RY*( 1) H 29 0.26 1.46 0.025 + 34. BD ( 1) C 14 - H 28 /656. BD*( 1) C 12 - C 13 2.23 1.04 0.061 + 34. BD ( 1) C 14 - H 28 /664. BD*( 1) C 15 - C 16 2.07 1.06 0.059 + 35. BD ( 1) C 15 - C 16 /404. RY*( 1) C 14 0.47 2.24 0.041 + 35. BD ( 1) C 15 - C 16 /405. RY*( 2) C 14 0.41 2.21 0.038 + 35. BD ( 1) C 15 - C 16 /482. RY*( 1) C 17 0.47 2.20 0.041 + 35. BD ( 1) C 15 - C 16 /483. RY*( 2) C 17 0.60 2.12 0.045 + 35. BD ( 1) C 15 - C 16 /661. BD*( 1) C 14 - C 15 0.76 1.24 0.039 + 35. BD ( 1) C 15 - C 16 /663. BD*( 1) C 14 - H 28 1.33 1.11 0.049 + 35. BD ( 1) C 15 - C 16 /666. BD*( 1) C 16 - C 17 0.74 1.24 0.038 + 35. BD ( 1) C 15 - C 16 /669. BD*( 1) C 17 - H 31 1.28 1.11 0.048 + 36. BD ( 1) C 15 - H 29 /404. RY*( 1) C 14 0.88 2.05 0.054 + 36. BD ( 1) C 15 - H 29 /456. RY*( 1) C 16 0.88 2.05 0.054 + 36. BD ( 1) C 15 - H 29 /605. RY*( 1) H 29 0.27 1.46 0.025 + 36. BD ( 1) C 15 - H 29 /659. BD*( 1) C 13 - C 14 2.10 1.05 0.059 + 36. BD ( 1) C 15 - H 29 /666. BD*( 1) C 16 - C 17 2.10 1.05 0.059 + 37. BD ( 1) C 16 - C 17 /352. RY*( 1) C 12 0.72 2.12 0.049 + 37. BD ( 1) C 16 - C 17 /430. RY*( 1) C 15 0.41 2.22 0.038 + 37. BD ( 1) C 16 - C 17 /431. RY*( 2) C 15 0.36 2.30 0.037 + 37. BD ( 1) C 16 - C 17 /654. BD*( 1) C 11 - C 12 1.97 1.15 0.060 + 37. BD ( 1) C 16 - C 17 /658. BD*( 1) C 12 - C 17 0.89 1.22 0.042 + 37. BD ( 1) C 16 - C 17 /664. BD*( 1) C 15 - C 16 0.75 1.24 0.038 + 37. BD ( 1) C 16 - C 17 /665. BD*( 1) C 15 - H 29 1.35 1.10 0.049 + 38. BD ( 2) C 16 - C 17 /432. RY*( 3) C 15 0.60 0.71 0.029 + 38. BD ( 2) C 16 - C 17 /657. BD*( 2) C 12 - C 13 9.91 0.28 0.067 + 38. BD ( 2) C 16 - C 17 /662. BD*( 2) C 14 - C 15 10.34 0.27 0.067 + 39. BD ( 1) C 16 - H 30 /430. RY*( 1) C 15 0.83 2.04 0.052 + 39. BD ( 1) C 16 - H 30 /482. RY*( 1) C 17 0.94 2.02 0.055 + 39. BD ( 1) C 16 - H 30 /605. RY*( 1) H 29 0.26 1.46 0.025 + 39. BD ( 1) C 16 - H 30 /658. BD*( 1) C 12 - C 17 2.23 1.04 0.061 + 39. BD ( 1) C 16 - H 30 /661. BD*( 1) C 14 - C 15 2.07 1.06 0.059 + 40. BD ( 1) C 17 - H 31 /352. RY*( 1) C 12 1.19 1.94 0.061 + 40. BD ( 1) C 17 - H 31 /354. RY*( 3) C 12 0.46 2.93 0.047 + 40. BD ( 1) C 17 - H 31 /456. RY*( 1) C 16 0.84 2.05 0.053 + 40. BD ( 1) C 17 - H 31 /610. RY*( 1) H 30 0.34 1.50 0.029 + 40. BD ( 1) C 17 - H 31 /615. RY*( 1) H 31 0.27 1.86 0.028 + 40. BD ( 1) C 17 - H 31 /656. BD*( 1) C 12 - C 13 2.55 1.03 0.065 + 40. BD ( 1) C 17 - H 31 /664. BD*( 1) C 15 - C 16 2.09 1.05 0.059 + 41. BD ( 1) C 18 - C 19 /248. RY*( 1) C 8 0.59 2.13 0.045 + 41. BD ( 1) C 18 - C 19 /326. RY*( 1) C 11 0.56 2.18 0.044 + 41. BD ( 1) C 18 - C 19 /328. RY*( 3) C 11 0.27 2.55 0.033 + 41. BD ( 1) C 18 - C 19 /631. BD*( 1) C 1 - C 8 1.81 1.13 0.057 + 41. BD ( 1) C 18 - C 19 /648. BD*( 1) C 8 - C 19 0.90 1.23 0.042 + 41. BD ( 1) C 18 - C 19 /654. BD*( 1) C 11 - C 12 1.96 1.15 0.060 + 41. BD ( 1) C 18 - C 19 /655. BD*( 1) C 11 - C 18 0.83 1.22 0.040 + 42. BD ( 2) C 18 - C 19 /647. BD*( 2) C 8 - C 9 7.16 0.27 0.056 + 42. BD ( 2) C 18 - C 19 /652. BD*( 2) C 10 - C 11 13.53 0.28 0.078 + 43. BD ( 1) C 18 - H 32 /326. RY*( 1) C 11 1.38 2.00 0.067 + 43. BD ( 1) C 18 - H 32 /328. RY*( 3) C 11 0.26 2.37 0.031 + 43. BD ( 1) C 18 - H 32 /329. RY*( 4) C 11 0.40 2.26 0.038 + 43. BD ( 1) C 18 - H 32 /534. RY*( 1) C 19 0.94 2.04 0.055 + 43. BD ( 1) C 18 - H 32 /620. RY*( 1) H 32 0.26 1.90 0.028 + 43. BD ( 1) C 18 - H 32 /625. RY*( 1) H 33 0.33 1.74 0.030 + 43. BD ( 1) C 18 - H 32 /648. BD*( 1) C 8 - C 19 2.17 1.04 0.060 + 43. BD ( 1) C 18 - H 32 /651. BD*( 1) C 10 - C 11 2.57 1.03 0.065 + 44. BD ( 1) C 19 - H 33 /248. RY*( 1) C 8 1.24 1.95 0.062 + 44. BD ( 1) C 19 - H 33 /252. RY*( 5) C 8 0.27 2.45 0.033 + 44. BD ( 1) C 19 - H 33 /508. RY*( 1) C 18 0.98 2.08 0.057 + 44. BD ( 1) C 19 - H 33 /625. RY*( 1) H 33 0.30 1.74 0.029 + 44. BD ( 1) C 19 - H 33 /646. BD*( 1) C 8 - C 9 2.61 1.04 0.066 + 44. BD ( 1) C 19 - H 33 /655. BD*( 1) C 11 - C 18 2.21 1.03 0.060 + 45. CR ( 1) C 1 / 65. LP*( 2) C 1 3.26 10.04 0.240 + 45. CR ( 1) C 1 / 92. RY*( 1) C 2 0.50 11.48 0.096 + 45. CR ( 1) C 1 /248. RY*( 1) C 8 0.49 11.51 0.095 + 45. CR ( 1) C 1 /632. BD*( 1) C 2 - C 3 0.26 10.60 0.067 + 45. CR ( 1) C 1 /634. BD*( 1) C 2 - C 7 0.34 10.60 0.076 + 45. CR ( 1) C 1 /646. BD*( 1) C 8 - C 9 0.26 10.60 0.067 + 45. CR ( 1) C 1 /648. BD*( 1) C 8 - C 19 0.34 10.61 0.077 + 46. CR ( 1) C 2 / 65. LP*( 2) C 1 0.95 10.01 0.130 + 46. CR ( 1) C 2 /119. RY*( 2) C 3 0.49 11.46 0.095 + 46. CR ( 1) C 2 /223. RY*( 2) C 7 0.51 11.49 0.097 + 46. CR ( 1) C 2 /631. BD*( 1) C 1 - C 8 0.34 10.47 0.075 + 47. CR ( 1) C 3 / 92. RY*( 1) C 2 0.32 11.42 0.076 + 47. CR ( 1) C 3 / 93. RY*( 2) C 2 0.49 11.20 0.094 + 47. CR ( 1) C 3 / 94. RY*( 3) C 2 0.34 11.06 0.078 + 47. CR ( 1) C 3 /145. RY*( 2) C 4 0.69 11.45 0.112 + 47. CR ( 1) C 3 /561. RY*( 2) H 20 0.28 12.26 0.074 + 47. CR ( 1) C 3 /630. BD*( 1) C 1 - C 2 0.50 10.46 0.092 + 47. CR ( 1) C 3 /634. BD*( 1) C 2 - C 7 0.32 10.55 0.073 + 47. CR ( 1) C 3 /637. BD*( 1) C 4 - C 5 0.27 10.56 0.067 + 48. CR ( 1) C 4 /119. RY*( 2) C 3 0.41 11.45 0.087 + 48. CR ( 1) C 4 /122. RY*( 5) C 3 0.34 11.41 0.079 + 48. CR ( 1) C 4 /171. RY*( 2) C 5 0.47 11.62 0.094 + 48. CR ( 1) C 4 /173. RY*( 4) C 5 0.27 11.20 0.069 + 48. CR ( 1) C 4 /566. RY*( 2) H 21 0.28 11.81 0.072 + 48. CR ( 1) C 4 /632. BD*( 1) C 2 - C 3 0.31 10.55 0.072 + 48. CR ( 1) C 4 /640. BD*( 1) C 5 - C 6 0.26 10.56 0.067 + 49. CR ( 1) C 5 /145. RY*( 2) C 4 0.50 11.45 0.096 + 49. CR ( 1) C 5 /197. RY*( 2) C 6 0.45 11.62 0.091 + 49. CR ( 1) C 5 /200. RY*( 5) C 6 0.34 11.29 0.078 + 49. CR ( 1) C 5 /571. RY*( 2) H 22 0.27 11.76 0.071 + 49. CR ( 1) C 5 /635. BD*( 1) C 3 - C 4 0.27 10.56 0.068 + 49. CR ( 1) C 5 /642. BD*( 1) C 6 - C 7 0.26 10.56 0.067 + 50. CR ( 1) C 6 /171. RY*( 2) C 5 0.46 11.62 0.092 + 50. CR ( 1) C 6 /174. RY*( 5) C 5 0.33 11.39 0.078 + 50. CR ( 1) C 6 /223. RY*( 2) C 7 0.46 11.48 0.092 + 50. CR ( 1) C 6 /576. RY*( 2) H 23 0.25 11.76 0.069 + 50. CR ( 1) C 6 /634. BD*( 1) C 2 - C 7 0.28 10.55 0.069 + 50. CR ( 1) C 6 /637. BD*( 1) C 4 - C 5 0.27 10.56 0.067 + 51. CR ( 1) C 7 / 93. RY*( 2) C 2 0.71 11.19 0.113 + 51. CR ( 1) C 7 /197. RY*( 2) C 6 0.48 11.62 0.094 + 51. CR ( 1) C 7 /199. RY*( 4) C 6 0.36 11.37 0.081 + 51. CR ( 1) C 7 /630. BD*( 1) C 1 - C 2 0.33 10.45 0.074 + 51. CR ( 1) C 7 /632. BD*( 1) C 2 - C 3 0.36 10.55 0.078 + 51. CR ( 1) C 7 /640. BD*( 1) C 5 - C 6 0.27 10.56 0.067 + 52. CR ( 1) C 8 / 65. LP*( 2) C 1 0.96 10.01 0.130 + 52. CR ( 1) C 8 /275. RY*( 2) C 9 0.49 11.34 0.094 + 52. CR ( 1) C 8 /535. RY*( 2) C 19 0.50 11.42 0.096 + 52. CR ( 1) C 8 /630. BD*( 1) C 1 - C 2 0.34 10.47 0.075 + 53. CR ( 1) C 9 /248. RY*( 1) C 8 0.32 11.46 0.076 + 53. CR ( 1) C 9 /249. RY*( 2) C 8 0.47 11.21 0.091 + 53. CR ( 1) C 9 /250. RY*( 3) C 8 0.35 10.98 0.079 + 53. CR ( 1) C 9 /301. RY*( 2) C 10 0.70 11.35 0.112 + 53. CR ( 1) C 9 /586. RY*( 2) H 25 0.31 12.27 0.078 + 53. CR ( 1) C 9 /631. BD*( 1) C 1 - C 8 0.51 10.46 0.092 + 53. CR ( 1) C 9 /648. BD*( 1) C 8 - C 19 0.31 10.55 0.073 + 53. CR ( 1) C 9 /651. BD*( 1) C 10 - C 11 0.31 10.54 0.073 + 54. CR ( 1) C 10 /275. RY*( 2) C 9 0.59 11.33 0.103 + 54. CR ( 1) C 10 /327. RY*( 2) C 11 0.34 11.10 0.077 + 54. CR ( 1) C 10 /328. RY*( 3) C 11 0.34 11.88 0.081 + 54. CR ( 1) C 10 /591. RY*( 2) H 26 0.26 12.35 0.071 + 54. CR ( 1) C 10 /646. BD*( 1) C 8 - C 9 0.31 10.56 0.073 + 54. CR ( 1) C 10 /654. BD*( 1) C 11 - C 12 0.41 10.48 0.083 + 54. CR ( 1) C 10 /655. BD*( 1) C 11 - C 18 0.29 10.55 0.070 + 55. CR ( 1) C 11 /301. RY*( 2) C 10 0.39 11.35 0.084 + 55. CR ( 1) C 11 /352. RY*( 1) C 12 0.49 11.45 0.095 + 55. CR ( 1) C 11 /509. RY*( 2) C 18 0.45 11.44 0.091 + 55. CR ( 1) C 11 /649. BD*( 1) C 9 - C 10 0.27 10.57 0.067 + 55. CR ( 1) C 11 /656. BD*( 1) C 12 - C 13 0.29 10.55 0.071 + 55. CR ( 1) C 11 /658. BD*( 1) C 12 - C 17 0.29 10.55 0.071 + 55. CR ( 1) C 11 /670. BD*( 1) C 18 - C 19 0.26 10.56 0.067 + 56. CR ( 1) C 12 /326. RY*( 1) C 11 0.48 11.51 0.094 + 56. CR ( 1) C 12 /379. RY*( 2) C 13 0.37 11.45 0.082 + 56. CR ( 1) C 12 /381. RY*( 4) C 13 0.30 11.50 0.075 + 56. CR ( 1) C 12 /483. RY*( 2) C 17 0.36 11.45 0.081 + 56. CR ( 1) C 12 /485. RY*( 4) C 17 0.31 11.50 0.075 + 56. CR ( 1) C 12 /651. BD*( 1) C 10 - C 11 0.29 10.55 0.071 + 56. CR ( 1) C 12 /655. BD*( 1) C 11 - C 18 0.29 10.55 0.071 + 56. CR ( 1) C 12 /659. BD*( 1) C 13 - C 14 0.26 10.56 0.066 + 56. CR ( 1) C 12 /666. BD*( 1) C 16 - C 17 0.26 10.56 0.066 + 57. CR ( 1) C 13 /352. RY*( 1) C 12 0.26 11.45 0.069 + 57. CR ( 1) C 13 /353. RY*( 2) C 12 0.31 11.06 0.074 + 57. CR ( 1) C 13 /355. RY*( 4) C 12 0.31 11.29 0.075 + 57. CR ( 1) C 13 /405. RY*( 2) C 14 0.52 11.53 0.098 + 57. CR ( 1) C 13 /407. RY*( 4) C 14 0.36 11.35 0.081 + 57. CR ( 1) C 13 /654. BD*( 1) C 11 - C 12 0.41 10.48 0.083 + 57. CR ( 1) C 13 /658. BD*( 1) C 12 - C 17 0.29 10.54 0.070 + 57. CR ( 1) C 13 /661. BD*( 1) C 14 - C 15 0.27 10.56 0.067 + 58. CR ( 1) C 14 /379. RY*( 2) C 13 0.50 11.44 0.095 + 58. CR ( 1) C 14 /431. RY*( 2) C 15 0.46 11.63 0.092 + 58. CR ( 1) C 14 /434. RY*( 5) C 15 0.26 11.47 0.069 + 58. CR ( 1) C 14 /601. RY*( 2) H 28 0.27 11.74 0.071 + 58. CR ( 1) C 14 /656. BD*( 1) C 12 - C 13 0.31 10.54 0.072 + 58. CR ( 1) C 14 /664. BD*( 1) C 15 - C 16 0.26 10.56 0.067 + 59. CR ( 1) C 15 /405. RY*( 2) C 14 0.46 11.53 0.092 + 59. CR ( 1) C 15 /408. RY*( 5) C 14 0.31 11.33 0.075 + 59. CR ( 1) C 15 /457. RY*( 2) C 16 0.46 11.52 0.092 + 59. CR ( 1) C 15 /460. RY*( 5) C 16 0.31 11.36 0.075 + 59. CR ( 1) C 15 /606. RY*( 2) H 29 0.27 11.78 0.072 + 59. CR ( 1) C 15 /659. BD*( 1) C 13 - C 14 0.27 10.56 0.068 + 59. CR ( 1) C 15 /666. BD*( 1) C 16 - C 17 0.27 10.56 0.068 + 60. CR ( 1) C 16 /431. RY*( 2) C 15 0.46 11.63 0.092 + 60. CR ( 1) C 16 /434. RY*( 5) C 15 0.27 11.47 0.070 + 60. CR ( 1) C 16 /483. RY*( 2) C 17 0.50 11.44 0.095 + 60. CR ( 1) C 16 /611. RY*( 2) H 30 0.27 11.74 0.071 + 60. CR ( 1) C 16 /658. BD*( 1) C 12 - C 17 0.31 10.54 0.072 + 60. CR ( 1) C 16 /661. BD*( 1) C 14 - C 15 0.26 10.56 0.067 + 61. CR ( 1) C 17 /352. RY*( 1) C 12 0.26 11.45 0.068 + 61. CR ( 1) C 17 /353. RY*( 2) C 12 0.31 11.06 0.074 + 61. CR ( 1) C 17 /355. RY*( 4) C 12 0.31 11.29 0.074 + 61. CR ( 1) C 17 /457. RY*( 2) C 16 0.53 11.52 0.099 + 61. CR ( 1) C 17 /459. RY*( 4) C 16 0.35 11.33 0.079 + 61. CR ( 1) C 17 /654. BD*( 1) C 11 - C 12 0.41 10.48 0.083 + 61. CR ( 1) C 17 /656. BD*( 1) C 12 - C 13 0.29 10.54 0.070 + 61. CR ( 1) C 17 /664. BD*( 1) C 15 - C 16 0.27 10.56 0.067 + 62. CR ( 1) C 18 /326. RY*( 1) C 11 0.25 11.51 0.068 + 62. CR ( 1) C 18 /327. RY*( 2) C 11 0.36 11.09 0.080 + 62. CR ( 1) C 18 /535. RY*( 2) C 19 0.53 11.40 0.099 + 62. CR ( 1) C 18 /538. RY*( 5) C 19 0.25 11.57 0.068 + 62. CR ( 1) C 18 /648. BD*( 1) C 8 - C 19 0.28 10.56 0.069 + 62. CR ( 1) C 18 /651. BD*( 1) C 10 - C 11 0.29 10.55 0.070 + 62. CR ( 1) C 18 /654. BD*( 1) C 11 - C 12 0.41 10.48 0.083 + 63. CR ( 1) C 19 /249. RY*( 2) C 8 0.70 11.20 0.111 + 63. CR ( 1) C 19 /509. RY*( 2) C 18 0.53 11.43 0.098 + 63. CR ( 1) C 19 /631. BD*( 1) C 1 - C 8 0.33 10.46 0.075 + 63. CR ( 1) C 19 /646. BD*( 1) C 8 - C 9 0.36 10.55 0.078 + 63. CR ( 1) C 19 /655. BD*( 1) C 11 - C 18 0.30 10.54 0.072 + 64. LP*( 1) C 1 / 66. RY*( 1) C 1 0.35 1.09 0.070 + 64. LP*( 1) C 1 /632. BD*( 1) C 2 - C 3 0.51 0.53 0.057 + 64. LP*( 1) C 1 /633. BD*( 2) C 2 - C 3 20.75 0.03 0.058 + 64. LP*( 1) C 1 /634. BD*( 1) C 2 - C 7 0.41 0.53 0.050 + 64. LP*( 1) C 1 /646. BD*( 1) C 8 - C 9 0.36 0.54 0.048 + 64. LP*( 1) C 1 /647. BD*( 2) C 8 - C 9 25.96 0.03 0.064 + 64. LP*( 1) C 1 /648. BD*( 1) C 8 - C 19 0.31 0.54 0.045 + 65. LP*( 2) C 1 / 67. RY*( 2) C 1 0.36 1.14 0.082 + 65. LP*( 2) C 1 /630. BD*( 1) C 1 - C 2 1.23 0.46 0.094 + 65. LP*( 2) C 1 /631. BD*( 1) C 1 - C 8 1.23 0.46 0.093 + 65. LP*( 2) C 1 /632. BD*( 1) C 2 - C 3 0.44 0.56 0.061 + 65. LP*( 2) C 1 /633. BD*( 2) C 2 - C 3 8.58 0.05 0.051 + 65. LP*( 2) C 1 /646. BD*( 1) C 8 - C 9 0.55 0.56 0.069 + 65. LP*( 2) C 1 /647. BD*( 2) C 8 - C 9 5.87 0.06 0.042 + 633. BD*( 2) C 2 - C 3 /120. RY*( 3) C 3 0.52 1.15 0.070 + 638. BD*( 2) C 4 - C 5 /146. RY*( 3) C 4 0.83 0.52 0.067 + 638. BD*( 2) C 4 - C 5 /172. RY*( 3) C 5 0.87 0.60 0.074 + 643. BD*( 2) C 6 - C 7 /198. RY*( 3) C 6 0.61 0.51 0.061 + 643. BD*( 2) C 6 - C 7 /225. RY*( 4) C 7 0.46 0.67 0.061 + 647. BD*( 2) C 8 - C 9 /276. RY*( 3) C 9 0.81 0.98 0.081 + 652. BD*( 2) C 10 - C 11 /302. RY*( 3) C 10 0.81 0.61 0.069 + 652. BD*( 2) C 10 - C 11 /510. RY*( 3) C 18 0.26 0.58 0.038 + 652. BD*( 2) C 10 - C 11 /656. BD*( 1) C 12 - C 13 0.46 0.49 0.045 + 652. BD*( 2) C 10 - C 11 /658. BD*( 1) C 12 - C 17 0.54 0.49 0.049 + 657. BD*( 2) C 12 - C 13 /380. RY*( 3) C 13 0.98 0.63 0.074 + 657. BD*( 2) C 12 - C 13 /651. BD*( 1) C 10 - C 11 0.42 0.49 0.042 + 657. BD*( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.51 0.49 0.046 + 662. BD*( 2) C 14 - C 15 /406. RY*( 3) C 14 1.05 0.48 0.069 + 662. BD*( 2) C 14 - C 15 /432. RY*( 3) C 15 1.17 0.43 0.070 + 667. BD*( 2) C 16 - C 17 /458. RY*( 3) C 16 1.03 0.47 0.069 + 667. BD*( 2) C 16 - C 17 /484. RY*( 3) C 17 0.52 0.58 0.054 + 671. BD*( 2) C 18 - C 19 /510. RY*( 3) C 18 0.36 0.59 0.051 + 671. BD*( 2) C 18 - C 19 /536. RY*( 3) C 19 0.48 0.67 0.062 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (C19H14) + 1. BD ( 1) C 1 - C 2 0.98901 -0.64264 642(v),635(v),648(v),249(v) + 222(v),634(g),118(v),632(g) + 2. BD ( 1) C 1 - C 8 0.98877 -0.64233 670(v),649(v),634(v),93(v) + 534(v),274(v),648(g),646(g) + 3. BD ( 1) C 2 - C 3 0.98071 -0.70468 65(v),645(v),639(v),634(g) + 630(g),64(v),635(g),144(v) + 222(v),631(v),145(v),66(v) + 224(v) + 4. BD ( 2) C 2 - C 3 0.79720 -0.25037 643(v),64(v),65(v),638(v) + 225(v),633(g),146(v) + 5. BD ( 1) C 2 - C 7 0.98718 -0.70303 636(v),644(v),632(g),631(v) + 642(g),630(g),64(v),118(v) + 196(v),197(v),67(v) + 6. BD ( 1) C 3 - C 4 0.98922 -0.70247 630(v),641(v),632(g),637(g) + 92(v),170(v),93(v),171(v) + 7. BD ( 1) C 3 - H 20 0.98928 -0.51894 634(v),637(v),92(v),144(v) + 8. BD ( 1) C 4 - C 5 0.99178 -0.70531 644(v),636(v),635(g),640(g) + 119(v),196(v),118(v),197(v) + 9. BD ( 2) C 4 - C 5 0.80626 -0.24989 633(v),643(v),198(v) + 10. BD ( 1) C 4 - H 21 0.98792 -0.52014 632(v),640(v),118(v),170(v) + 565(g),570(r) + 11. BD ( 1) C 5 - C 6 0.99177 -0.70522 639(v),645(v),637(g),642(g) + 223(v),145(v),222(v),144(v) + 12. BD ( 1) C 5 - H 22 0.98892 -0.51759 635(v),642(v),144(v),196(v) + 570(g) + 13. BD ( 1) C 6 - C 7 0.99129 -0.70093 630(v),641(v),634(g),92(v) + 640(g),171(v),170(v) + 14. BD ( 2) C 6 - C 7 0.82175 -0.24962 638(v),633(v),172(v) + 15. BD ( 1) C 6 - H 23 0.98892 -0.51973 634(v),637(v),222(v),170(v) + 575(g),580(r) + 16. BD ( 1) C 7 - H 24 0.98831 -0.51542 632(v),640(v),92(v),196(v) + 575(r),96(v),580(g) + 17. BD ( 1) C 8 - C 9 0.98046 -0.70576 65(v),673(v),653(v),648(g) + 631(g),649(g),301(v),300(v) + 534(v),630(v),64(v),535(v) + 66(v) + 18. BD ( 2) C 8 - C 9 0.79571 -0.25051 64(v),671(v),65(v),652(v) + 536(v),647(g),302(v) + 19. BD ( 1) C 8 - C 19 0.98705 -0.70407 650(v),672(v),646(g),630(v) + 670(g),509(v),275(v),631(g) + 64(v),508(v),274(v) + 20. BD ( 1) C 9 - C 10 0.98856 -0.69990 631(v),654(v),646(g),651(g) + 326(v),248(v),249(v) + 21. BD ( 1) C 9 - H 25 0.98909 -0.51902 648(v),651(v),248(v),300(v) + 22. BD ( 1) C 10 - C 11 0.98714 -0.69607 672(v),650(v),656(v),655(g) + 649(g),654(g),353(v),274(v) + 657(v),508(v),275(v) + 23. BD ( 2) C 10 - C 11 0.79622 -0.24665 647(v),671(v),657(v),656(v) + 658(v),510(v) + 24. BD ( 1) C 10 - H 26 0.98820 -0.51876 655(v),646(v),326(v),274(v) + 25. BD ( 1) C 11 - C 12 0.98643 -0.65504 649(v),659(v),666(v),670(v) + 655(g),300(v),656(g),658(g) + 651(g),482(v),378(v),508(v) + 26. BD ( 1) C 11 - C 18 0.98710 -0.69618 653(v),673(v),658(v),651(g) + 670(g),654(g),353(v),657(v) + 535(v),534(v),300(v) + 27. BD ( 1) C 12 - C 13 0.98663 -0.69511 669(v),663(v),651(v),658(g) + 659(g),654(g),327(v),652(v) + 404(v),482(v),405(v) + 28. BD ( 2) C 12 - C 13 0.81960 -0.24925 667(v),662(v),652(v),651(v) + 655(v),484(v),406(v) + 29. BD ( 1) C 12 - C 17 0.98661 -0.69543 660(v),668(v),655(v),656(g) + 666(g),654(g),327(v),652(v) + 456(v),378(v),457(v) + 30. BD ( 1) C 13 - C 14 0.99108 -0.70164 654(v),665(v),656(g),661(g) + 352(v),430(v),431(v) + 31. BD ( 1) C 13 - H 27 0.98826 -0.51500 658(v),661(v),352(v),404(v) + 354(v),600(r),595(g) + 32. BD ( 1) C 14 - C 15 0.99164 -0.70550 668(v),660(v),664(g),659(g) + 379(v),378(v),456(v),457(v) + 33. BD ( 2) C 14 - C 15 0.82852 -0.25269 657(v),667(v),458(v) + 34. BD ( 1) C 14 - H 28 0.98879 -0.51872 656(v),664(v),378(v),430(v) + 605(r) + 35. BD ( 1) C 15 - C 16 0.99163 -0.70553 663(v),669(v),661(g),666(g) + 483(v),404(v),482(v),405(v) + 36. BD ( 1) C 15 - H 29 0.98881 -0.51782 666(v),659(v),456(v),404(v) + 605(g) + 37. BD ( 1) C 16 - C 17 0.99108 -0.70177 654(v),665(v),658(g),664(g) + 352(v),430(v),431(v) + 38. BD ( 2) C 16 - C 17 0.83165 -0.25195 662(v),657(v),432(v) + 39. BD ( 1) C 16 - H 30 0.98879 -0.51886 658(v),661(v),482(v),430(v) + 605(r) + 40. BD ( 1) C 17 - H 31 0.98828 -0.51545 656(v),664(v),352(v),456(v) + 354(v),610(r),615(g) + 41. BD ( 1) C 18 - C 19 0.99071 -0.69839 654(v),631(v),648(g),655(g) + 248(v),326(v),328(v) + 42. BD ( 2) C 18 - C 19 0.82524 -0.24915 652(v),647(v) + 43. BD ( 1) C 18 - H 32 0.98814 -0.51633 651(v),648(v),326(v),534(v) + 329(v),625(r),620(g),328(v) + 44. BD ( 1) C 19 - H 33 0.98807 -0.51573 646(v),655(v),248(v),508(v) + 625(g),252(v) + 45. CR ( 1) C 1 0.99913 -10.07776 65(g),92(v),248(v),648(v) + 634(v),646(v),632(v) + 46. CR ( 1) C 2 0.99947 -10.04136 65(v),223(v),119(v),631(v) + 47. CR ( 1) C 3 0.99952 -10.02527 145(v),630(v),93(v),94(v) + 92(v),634(v),561(v),637(v) + 48. CR ( 1) C 4 0.99960 -10.02822 171(v),119(v),122(v),632(v) + 566(v),173(v),640(v) + 49. CR ( 1) C 5 0.99959 -10.02517 145(v),197(v),200(v),635(v) + 571(v),642(v) + 50. CR ( 1) C 6 0.99960 -10.02747 223(v),171(v),174(v),634(v) + 637(v),576(v) + 51. CR ( 1) C 7 0.99954 -10.02367 93(v),197(v),632(v),199(v) + 630(v),640(v) + 52. CR ( 1) C 8 0.99947 -10.03995 65(v),535(v),275(v),630(v) + 53. CR ( 1) C 9 0.99953 -10.02584 301(v),631(v),249(v),250(v) + 648(v),248(v),651(v),586(v) + 54. CR ( 1) C 10 0.99956 -10.02913 275(v),654(v),328(v),327(v) + 646(v),655(v),591(v) + 55. CR ( 1) C 11 0.99953 -10.03034 352(v),509(v),301(v),656(v) + 658(v),649(v),670(v) + 56. CR ( 1) C 12 0.99953 -10.03121 326(v),379(v),483(v),485(v) + 381(v),655(v),651(v),659(v) + 666(v) + 57. CR ( 1) C 13 0.99956 -10.02594 405(v),654(v),407(v),355(v) + 353(v),658(v),661(v),352(v) + 58. CR ( 1) C 14 0.99960 -10.02581 379(v),431(v),656(v),601(v) + 664(v),434(v) + 59. CR ( 1) C 15 0.99959 -10.02353 457(v),405(v),460(v),408(v) + 606(v),666(v),659(v) + 60. CR ( 1) C 16 0.99960 -10.02590 483(v),431(v),658(v),611(v) + 434(v),661(v) + 61. CR ( 1) C 17 0.99956 -10.02612 457(v),654(v),459(v),353(v) + 355(v),656(v),664(v),352(v) + 62. CR ( 1) C 18 0.99957 -10.02826 535(v),654(v),327(v),651(v) + 648(v),326(v),538(v) + 63. CR ( 1) C 19 0.99954 -10.02432 249(v),509(v),646(v),631(v) + 655(v) + 64. LP*( 1) C 1 0.12421 -0.00994 647(v),633(v),632(v),634(v) + 66(g),646(v),648(v) + 65. LP*( 2) C 1 0.09488 -0.03326 + 66. RY*( 1) C 1 0.00109 1.08160 + 67. RY*( 2) C 1 0.00094 1.10646 + 68. RY*( 3) C 1 0.00073 1.20913 + 69. RY*( 4) C 1 0.00021 1.06988 + 70. RY*( 5) C 1 0.00021 1.26631 + 71. RY*( 6) C 1 0.00015 2.05129 + 72. RY*( 7) C 1 0.00008 1.96880 + 73. RY*( 8) C 1 0.00007 2.53845 + 74. RY*( 9) C 1 0.00004 3.19949 + 75. RY*( 10) C 1 0.00004 3.07529 + 76. RY*( 11) C 1 0.00002 2.02943 + 77. RY*( 12) C 1 0.00002 2.44908 + 78. RY*( 13) C 1 0.00003 2.32640 + 79. RY*( 14) C 1 0.00001 3.46753 + 80. RY*( 15) C 1 0.00000 3.05565 + 81. RY*( 16) C 1 0.00001 1.60892 + 82. RY*( 17) C 1 0.00000 20.99035 + 83. RY*( 18) C 1 0.00001 1.91359 + 84. RY*( 19) C 1 0.00000 3.36044 + 85. RY*( 20) C 1 0.00000 3.19493 + 86. RY*( 21) C 1 0.00000 3.27671 + 87. RY*( 22) C 1 0.00000 3.11661 + 88. RY*( 23) C 1 0.00000 3.29174 + 89. RY*( 24) C 1 0.00000 3.47229 + 90. RY*( 25) C 1 0.00000 3.63165 + 91. RY*( 26) C 1 0.00000 3.45284 + 92. RY*( 1) C 2 0.00366 1.39810 + 93. RY*( 2) C 2 0.00151 1.17080 + 94. RY*( 3) C 2 0.00060 1.03789 + 95. RY*( 4) C 2 0.00054 1.80269 + 96. RY*( 5) C 2 0.00042 2.20890 + 97. RY*( 6) C 2 0.00038 1.74645 + 98. RY*( 7) C 2 0.00022 3.27254 + 99. RY*( 8) C 2 0.00008 1.55992 + 100. RY*( 9) C 2 0.00008 2.68847 + 101. RY*( 10) C 2 0.00007 1.65465 + 102. RY*( 11) C 2 0.00004 2.62304 + 103. RY*( 12) C 2 0.00004 2.89699 + 104. RY*( 13) C 2 0.00001 2.94125 + 105. RY*( 14) C 2 0.00001 2.13229 + 106. RY*( 15) C 2 0.00001 2.66318 + 107. RY*( 16) C 2 0.00000 21.31868 + 108. RY*( 17) C 2 0.00000 3.48149 + 109. RY*( 18) C 2 0.00000 1.37644 + 110. RY*( 19) C 2 0.00000 2.20792 + 111. RY*( 20) C 2 0.00000 3.50863 + 112. RY*( 21) C 2 0.00000 3.53524 + 113. RY*( 22) C 2 0.00000 3.36859 + 114. RY*( 23) C 2 0.00000 3.71865 + 115. RY*( 24) C 2 0.00000 3.34273 + 116. RY*( 25) C 2 0.00001 3.62235 + 117. RY*( 26) C 2 0.00000 3.65504 + 118. RY*( 1) C 3 0.00243 1.65055 + 119. RY*( 2) C 3 0.00094 1.42350 + 120. RY*( 3) C 3 0.00063 1.16972 + 121. RY*( 4) C 3 0.00059 1.39493 + 122. RY*( 5) C 3 0.00035 1.38260 + 123. RY*( 6) C 3 0.00021 2.70292 + 124. RY*( 7) C 3 0.00012 2.05171 + 125. RY*( 8) C 3 0.00009 1.49350 + 126. RY*( 9) C 3 0.00003 2.23356 + 127. RY*( 10) C 3 0.00003 2.28896 + 128. RY*( 11) C 3 0.00004 1.53994 + 129. RY*( 12) C 3 0.00004 3.13570 + 130. RY*( 13) C 3 0.00000 3.24516 + 131. RY*( 14) C 3 0.00001 1.55305 + 132. RY*( 15) C 3 0.00000 1.64359 + 133. RY*( 16) C 3 0.00000 3.09309 + 134. RY*( 17) C 3 0.00000 21.47230 + 135. RY*( 18) C 3 0.00001 1.22200 + 136. RY*( 19) C 3 0.00000 3.14423 + 137. RY*( 20) C 3 0.00000 3.38961 + 138. RY*( 21) C 3 0.00000 3.35290 + 139. RY*( 22) C 3 0.00000 3.45627 + 140. RY*( 23) C 3 0.00000 3.67740 + 141. RY*( 24) C 3 0.00001 3.56472 + 142. RY*( 25) C 3 0.00001 3.68799 + 143. RY*( 26) C 3 0.00000 3.57490 + 144. RY*( 1) C 4 0.00253 1.51937 + 145. RY*( 2) C 4 0.00102 1.42147 + 146. RY*( 3) C 4 0.00054 0.54649 + 147. RY*( 4) C 4 0.00046 1.14098 + 148. RY*( 5) C 4 0.00023 1.71716 + 149. RY*( 6) C 4 0.00013 3.13213 + 150. RY*( 7) C 4 0.00006 2.47393 + 151. RY*( 8) C 4 0.00006 1.83704 + 152. RY*( 9) C 4 0.00003 1.98891 + 153. RY*( 10) C 4 0.00003 2.90543 + 154. RY*( 11) C 4 0.00000 2.05237 + 155. RY*( 12) C 4 0.00001 1.74973 + 156. RY*( 13) C 4 0.00000 21.21494 + 157. RY*( 14) C 4 0.00001 1.33722 + 158. RY*( 15) C 4 0.00000 3.19926 + 159. RY*( 16) C 4 0.00001 1.50905 + 160. RY*( 17) C 4 0.00001 2.81210 + 161. RY*( 18) C 4 0.00001 1.46124 + 162. RY*( 19) C 4 0.00000 2.95579 + 163. RY*( 20) C 4 0.00000 3.47280 + 164. RY*( 21) C 4 0.00000 3.45991 + 165. RY*( 22) C 4 0.00000 3.30314 + 166. RY*( 23) C 4 0.00000 3.63242 + 167. RY*( 24) C 4 0.00000 3.52066 + 168. RY*( 25) C 4 0.00000 3.70269 + 169. RY*( 26) C 4 0.00000 3.65239 + 170. RY*( 1) C 5 0.00264 1.54141 + 171. RY*( 2) C 5 0.00110 1.59588 + 172. RY*( 3) C 5 0.00039 0.62446 + 173. RY*( 4) C 5 0.00037 1.17279 + 174. RY*( 5) C 5 0.00034 1.36324 + 175. RY*( 6) C 5 0.00020 3.24559 + 176. RY*( 7) C 5 0.00007 2.68036 + 177. RY*( 8) C 5 0.00007 1.78384 + 178. RY*( 9) C 5 0.00004 1.99675 + 179. RY*( 10) C 5 0.00002 1.83995 + 180. RY*( 11) C 5 0.00001 1.93606 + 181. RY*( 12) C 5 0.00000 1.47109 + 182. RY*( 13) C 5 0.00000 2.80716 + 183. RY*( 14) C 5 0.00000 21.21459 + 184. RY*( 15) C 5 0.00000 3.34665 + 185. RY*( 16) C 5 0.00000 1.58544 + 186. RY*( 17) C 5 0.00001 2.42553 + 187. RY*( 18) C 5 0.00000 1.20806 + 188. RY*( 19) C 5 0.00000 3.25119 + 189. RY*( 20) C 5 0.00000 3.46328 + 190. RY*( 21) C 5 0.00000 3.46486 + 191. RY*( 22) C 5 0.00000 3.42755 + 192. RY*( 23) C 5 0.00000 3.64975 + 193. RY*( 24) C 5 0.00000 3.37790 + 194. RY*( 25) C 5 0.00000 3.35361 + 195. RY*( 26) C 5 0.00000 3.72603 + 196. RY*( 1) C 6 0.00256 1.58037 + 197. RY*( 2) C 6 0.00116 1.59561 + 198. RY*( 3) C 6 0.00052 0.53535 + 199. RY*( 4) C 6 0.00038 1.34676 + 200. RY*( 5) C 6 0.00033 1.26178 + 201. RY*( 6) C 6 0.00014 3.09247 + 202. RY*( 7) C 6 0.00010 1.92485 + 203. RY*( 8) C 6 0.00006 2.21964 + 204. RY*( 9) C 6 0.00003 2.20960 + 205. RY*( 10) C 6 0.00000 1.99111 + 206. RY*( 11) C 6 0.00001 2.83927 + 207. RY*( 12) C 6 0.00001 1.91751 + 208. RY*( 13) C 6 0.00000 2.96876 + 209. RY*( 14) C 6 0.00000 1.52505 + 210. RY*( 15) C 6 0.00001 2.70604 + 211. RY*( 16) C 6 0.00001 1.57099 + 212. RY*( 17) C 6 0.00000 21.21761 + 213. RY*( 18) C 6 0.00001 1.45945 + 214. RY*( 19) C 6 0.00000 3.01219 + 215. RY*( 20) C 6 0.00000 3.45997 + 216. RY*( 21) C 6 0.00000 3.31734 + 217. RY*( 22) C 6 0.00000 3.48615 + 218. RY*( 23) C 6 0.00000 3.65734 + 219. RY*( 24) C 6 0.00000 3.49172 + 220. RY*( 25) C 6 0.00000 3.58623 + 221. RY*( 26) C 6 0.00000 3.60581 + 222. RY*( 1) C 7 0.00263 1.51570 + 223. RY*( 2) C 7 0.00094 1.44764 + 224. RY*( 3) C 7 0.00055 1.57769 + 225. RY*( 4) C 7 0.00050 0.69246 + 226. RY*( 5) C 7 0.00027 1.57191 + 227. RY*( 6) C 7 0.00019 2.83946 + 228. RY*( 7) C 7 0.00009 2.03737 + 229. RY*( 8) C 7 0.00006 2.07229 + 230. RY*( 9) C 7 0.00004 2.47612 + 231. RY*( 10) C 7 0.00003 1.91729 + 232. RY*( 11) C 7 0.00001 2.57008 + 233. RY*( 12) C 7 0.00002 2.64316 + 234. RY*( 13) C 7 0.00001 2.21079 + 235. RY*( 14) C 7 0.00000 2.46658 + 236. RY*( 15) C 7 0.00000 3.06496 + 237. RY*( 16) C 7 0.00000 20.84990 + 238. RY*( 17) C 7 0.00000 1.48712 + 239. RY*( 18) C 7 0.00001 1.43170 + 240. RY*( 19) C 7 0.00000 3.03869 + 241. RY*( 20) C 7 0.00000 3.25358 + 242. RY*( 21) C 7 0.00000 3.51435 + 243. RY*( 22) C 7 0.00000 3.34025 + 244. RY*( 23) C 7 0.00000 3.61058 + 245. RY*( 24) C 7 0.00000 3.57033 + 246. RY*( 25) C 7 0.00000 3.73756 + 247. RY*( 26) C 7 0.00000 3.61632 + 248. RY*( 1) C 8 0.00338 1.43100 + 249. RY*( 2) C 8 0.00155 1.17943 + 250. RY*( 3) C 8 0.00066 0.95412 + 251. RY*( 4) C 8 0.00046 2.09750 + 252. RY*( 5) C 8 0.00041 1.93351 + 253. RY*( 6) C 8 0.00039 1.73376 + 254. RY*( 7) C 8 0.00021 3.28768 + 255. RY*( 8) C 8 0.00008 1.70495 + 256. RY*( 9) C 8 0.00008 2.48996 + 257. RY*( 10) C 8 0.00008 1.84189 + 258. RY*( 11) C 8 0.00003 3.23227 + 259. RY*( 12) C 8 0.00003 1.83399 + 260. RY*( 13) C 8 0.00001 2.92270 + 261. RY*( 14) C 8 0.00001 1.81881 + 262. RY*( 15) C 8 0.00000 3.41459 + 263. RY*( 16) C 8 0.00000 21.37849 + 264. RY*( 17) C 8 0.00001 2.53732 + 265. RY*( 18) C 8 0.00000 1.27994 + 266. RY*( 19) C 8 0.00001 2.36281 + 267. RY*( 20) C 8 0.00000 3.54891 + 268. RY*( 21) C 8 0.00000 3.65774 + 269. RY*( 22) C 8 0.00000 3.55409 + 270. RY*( 23) C 8 0.00000 3.74838 + 271. RY*( 24) C 8 0.00000 3.76478 + 272. RY*( 25) C 8 0.00000 3.84701 + 273. RY*( 26) C 8 0.00000 3.75217 + 274. RY*( 1) C 9 0.00203 1.63149 + 275. RY*( 2) C 9 0.00094 1.30168 + 276. RY*( 3) C 9 0.00063 1.00180 + 277. RY*( 4) C 9 0.00048 1.39003 + 278. RY*( 5) C 9 0.00026 1.91692 + 279. RY*( 6) C 9 0.00021 2.19499 + 280. RY*( 7) C 9 0.00009 1.86469 + 281. RY*( 8) C 9 0.00009 2.19456 + 282. RY*( 9) C 9 0.00005 1.72179 + 283. RY*( 10) C 9 0.00004 2.21463 + 284. RY*( 11) C 9 0.00003 1.81412 + 285. RY*( 12) C 9 0.00002 2.00092 + 286. RY*( 13) C 9 0.00001 2.27300 + 287. RY*( 14) C 9 0.00001 3.36478 + 288. RY*( 15) C 9 0.00000 3.61953 + 289. RY*( 16) C 9 0.00000 21.45372 + 290. RY*( 17) C 9 0.00001 1.63858 + 291. RY*( 18) C 9 0.00000 1.63479 + 292. RY*( 19) C 9 0.00000 2.77751 + 293. RY*( 20) C 9 0.00000 3.37746 + 294. RY*( 21) C 9 0.00000 3.46007 + 295. RY*( 22) C 9 0.00000 3.40471 + 296. RY*( 23) C 9 0.00000 3.59561 + 297. RY*( 24) C 9 0.00000 3.83035 + 298. RY*( 25) C 9 0.00000 3.70009 + 299. RY*( 26) C 9 0.00000 3.78254 + 300. RY*( 1) C 10 0.00207 1.58966 + 301. RY*( 2) C 10 0.00094 1.32380 + 302. RY*( 3) C 10 0.00067 0.64110 + 303. RY*( 4) C 10 0.00049 1.60179 + 304. RY*( 5) C 10 0.00026 1.62167 + 305. RY*( 6) C 10 0.00014 2.41482 + 306. RY*( 7) C 10 0.00014 2.54065 + 307. RY*( 8) C 10 0.00007 1.72854 + 308. RY*( 9) C 10 0.00006 1.68915 + 309. RY*( 10) C 10 0.00005 2.12817 + 310. RY*( 11) C 10 0.00002 2.38200 + 311. RY*( 12) C 10 0.00001 2.00433 + 312. RY*( 13) C 10 0.00002 1.75437 + 313. RY*( 14) C 10 0.00000 21.50052 + 314. RY*( 15) C 10 0.00000 3.30741 + 315. RY*( 16) C 10 0.00001 2.46314 + 316. RY*( 17) C 10 0.00000 3.31690 + 317. RY*( 18) C 10 0.00001 1.71276 + 318. RY*( 19) C 10 0.00000 2.69012 + 319. RY*( 20) C 10 0.00000 3.40367 + 320. RY*( 21) C 10 0.00000 3.45225 + 321. RY*( 22) C 10 0.00000 3.36098 + 322. RY*( 23) C 10 0.00000 3.57124 + 323. RY*( 24) C 10 0.00000 3.67396 + 324. RY*( 25) C 10 0.00000 3.72723 + 325. RY*( 26) C 10 0.00000 3.63473 + 326. RY*( 1) C 11 0.00328 1.48322 + 327. RY*( 2) C 11 0.00216 1.06662 + 328. RY*( 3) C 11 0.00076 1.85099 + 329. RY*( 4) C 11 0.00063 1.74275 + 330. RY*( 5) C 11 0.00041 2.21316 + 331. RY*( 6) C 11 0.00032 2.67651 + 332. RY*( 7) C 11 0.00028 1.65303 + 333. RY*( 8) C 11 0.00022 1.97997 + 334. RY*( 9) C 11 0.00018 1.97894 + 335. RY*( 10) C 11 0.00010 2.67890 + 336. RY*( 11) C 11 0.00011 2.05878 + 337. RY*( 12) C 11 0.00008 2.72075 + 338. RY*( 13) C 11 0.00003 1.75574 + 339. RY*( 14) C 11 0.00002 2.81661 + 340. RY*( 15) C 11 0.00002 2.90214 + 341. RY*( 16) C 11 0.00001 1.61071 + 342. RY*( 17) C 11 0.00000 21.34079 + 343. RY*( 18) C 11 0.00000 1.30557 + 344. RY*( 19) C 11 0.00001 3.51432 + 345. RY*( 20) C 11 0.00000 3.60389 + 346. RY*( 21) C 11 0.00000 3.84460 + 347. RY*( 22) C 11 0.00000 3.53465 + 348. RY*( 23) C 11 0.00000 3.78497 + 349. RY*( 24) C 11 0.00001 3.91707 + 350. RY*( 25) C 11 0.00001 3.86738 + 351. RY*( 26) C 11 0.00001 3.83785 + 352. RY*( 1) C 12 0.00376 1.42190 + 353. RY*( 2) C 12 0.00221 1.03665 + 354. RY*( 3) C 12 0.00088 2.41282 + 355. RY*( 4) C 12 0.00072 1.26823 + 356. RY*( 5) C 12 0.00049 1.97313 + 357. RY*( 6) C 12 0.00027 3.17004 + 358. RY*( 7) C 12 0.00023 1.79689 + 359. RY*( 8) C 12 0.00019 1.67328 + 360. RY*( 9) C 12 0.00016 1.82066 + 361. RY*( 10) C 12 0.00016 1.54126 + 362. RY*( 11) C 12 0.00007 2.71571 + 363. RY*( 12) C 12 0.00006 2.84462 + 364. RY*( 13) C 12 0.00004 1.67012 + 365. RY*( 14) C 12 0.00003 3.15685 + 366. RY*( 15) C 12 0.00001 3.10035 + 367. RY*( 16) C 12 0.00001 1.39706 + 368. RY*( 17) C 12 0.00000 21.24379 + 369. RY*( 18) C 12 0.00001 3.33683 + 370. RY*( 19) C 12 0.00000 1.52910 + 371. RY*( 20) C 12 0.00000 3.48505 + 372. RY*( 21) C 12 0.00001 3.69099 + 373. RY*( 22) C 12 0.00000 3.54155 + 374. RY*( 23) C 12 0.00000 3.61478 + 375. RY*( 24) C 12 0.00000 3.65202 + 376. RY*( 25) C 12 0.00000 4.16067 + 377. RY*( 26) C 12 0.00001 4.14158 + 378. RY*( 1) C 13 0.00255 1.49338 + 379. RY*( 2) C 13 0.00089 1.41501 + 380. RY*( 3) C 13 0.00067 0.65218 + 381. RY*( 4) C 13 0.00052 1.46602 + 382. RY*( 5) C 13 0.00032 1.60202 + 383. RY*( 6) C 13 0.00019 2.92278 + 384. RY*( 7) C 13 0.00014 1.85992 + 385. RY*( 8) C 13 0.00004 1.32869 + 386. RY*( 9) C 13 0.00004 2.27654 + 387. RY*( 10) C 13 0.00005 1.92710 + 388. RY*( 11) C 13 0.00003 3.29950 + 389. RY*( 12) C 13 0.00002 1.83592 + 390. RY*( 13) C 13 0.00001 2.54436 + 391. RY*( 14) C 13 0.00000 1.40017 + 392. RY*( 15) C 13 0.00000 3.05954 + 393. RY*( 16) C 13 0.00000 21.07555 + 394. RY*( 17) C 13 0.00000 3.20001 + 395. RY*( 18) C 13 0.00000 1.82071 + 396. RY*( 19) C 13 0.00000 3.51933 + 397. RY*( 20) C 13 0.00000 3.34675 + 398. RY*( 21) C 13 0.00000 3.66071 + 399. RY*( 22) C 13 0.00000 3.34490 + 400. RY*( 23) C 13 0.00000 3.35820 + 401. RY*( 24) C 13 0.00000 3.43943 + 402. RY*( 25) C 13 0.00001 3.71202 + 403. RY*( 26) C 13 0.00001 3.69020 + 404. RY*( 1) C 14 0.00266 1.53187 + 405. RY*( 2) C 14 0.00112 1.50525 + 406. RY*( 3) C 14 0.00056 0.50356 + 407. RY*( 4) C 14 0.00043 1.32314 + 408. RY*( 5) C 14 0.00035 1.30341 + 409. RY*( 6) C 14 0.00016 3.25472 + 410. RY*( 7) C 14 0.00010 1.80935 + 411. RY*( 8) C 14 0.00004 1.79636 + 412. RY*( 9) C 14 0.00003 1.85248 + 413. RY*( 10) C 14 0.00003 1.92850 + 414. RY*( 11) C 14 0.00001 2.75857 + 415. RY*( 12) C 14 0.00001 1.27404 + 416. RY*( 13) C 14 0.00001 2.33888 + 417. RY*( 14) C 14 0.00000 1.37528 + 418. RY*( 15) C 14 0.00000 3.02464 + 419. RY*( 16) C 14 0.00000 1.50447 + 420. RY*( 17) C 14 0.00000 21.17380 + 421. RY*( 18) C 14 0.00001 2.92305 + 422. RY*( 19) C 14 0.00000 3.41205 + 423. RY*( 20) C 14 0.00000 3.35562 + 424. RY*( 21) C 14 0.00000 3.45756 + 425. RY*( 22) C 14 0.00000 3.44636 + 426. RY*( 23) C 14 0.00000 3.50955 + 427. RY*( 24) C 14 0.00000 3.38038 + 428. RY*( 25) C 14 0.00000 3.95492 + 429. RY*( 26) C 14 0.00000 4.02331 + 430. RY*( 1) C 15 0.00265 1.52128 + 431. RY*( 2) C 15 0.00111 1.60122 + 432. RY*( 3) C 15 0.00063 0.45492 + 433. RY*( 4) C 15 0.00040 1.15576 + 434. RY*( 5) C 15 0.00035 1.44739 + 435. RY*( 6) C 15 0.00018 3.26846 + 436. RY*( 7) C 15 0.00010 1.76904 + 437. RY*( 8) C 15 0.00004 1.85566 + 438. RY*( 9) C 15 0.00003 3.55798 + 439. RY*( 10) C 15 0.00001 1.91922 + 440. RY*( 11) C 15 0.00001 1.83795 + 441. RY*( 12) C 15 0.00000 1.31256 + 442. RY*( 13) C 15 0.00000 2.80430 + 443. RY*( 14) C 15 0.00000 1.11905 + 444. RY*( 15) C 15 0.00000 1.81911 + 445. RY*( 16) C 15 0.00000 21.45251 + 446. RY*( 17) C 15 0.00000 3.01881 + 447. RY*( 18) C 15 0.00000 1.50397 + 448. RY*( 19) C 15 0.00000 3.43727 + 449. RY*( 20) C 15 0.00000 3.35409 + 450. RY*( 21) C 15 0.00000 3.34726 + 451. RY*( 22) C 15 0.00000 3.52564 + 452. RY*( 23) C 15 0.00000 3.42313 + 453. RY*( 24) C 15 0.00000 3.48586 + 454. RY*( 25) C 15 0.00001 3.84877 + 455. RY*( 26) C 15 0.00001 3.85704 + 456. RY*( 1) C 16 0.00266 1.53015 + 457. RY*( 2) C 16 0.00111 1.49683 + 458. RY*( 3) C 16 0.00056 0.49160 + 459. RY*( 4) C 16 0.00043 1.29898 + 460. RY*( 5) C 16 0.00035 1.33831 + 461. RY*( 6) C 16 0.00016 3.26210 + 462. RY*( 7) C 16 0.00010 1.81279 + 463. RY*( 8) C 16 0.00004 1.88397 + 464. RY*( 9) C 16 0.00002 2.41746 + 465. RY*( 10) C 16 0.00002 2.46671 + 466. RY*( 11) C 16 0.00002 3.49802 + 467. RY*( 12) C 16 0.00002 2.30367 + 468. RY*( 13) C 16 0.00000 1.56297 + 469. RY*( 14) C 16 0.00000 1.28664 + 470. RY*( 15) C 16 0.00000 2.96491 + 471. RY*( 16) C 16 0.00000 2.12094 + 472. RY*( 17) C 16 0.00000 21.15904 + 473. RY*( 18) C 16 0.00000 1.34005 + 474. RY*( 19) C 16 0.00000 3.36998 + 475. RY*( 20) C 16 0.00000 3.34996 + 476. RY*( 21) C 16 0.00000 3.55959 + 477. RY*( 22) C 16 0.00000 3.34635 + 478. RY*( 23) C 16 0.00000 3.30182 + 479. RY*( 24) C 16 0.00000 3.48941 + 480. RY*( 25) C 16 0.00000 3.34427 + 481. RY*( 26) C 16 0.00000 3.72407 + 482. RY*( 1) C 17 0.00254 1.49771 + 483. RY*( 2) C 17 0.00089 1.41800 + 484. RY*( 3) C 17 0.00061 0.59838 + 485. RY*( 4) C 17 0.00053 1.46561 + 486. RY*( 5) C 17 0.00032 1.63063 + 487. RY*( 6) C 17 0.00020 2.97596 + 488. RY*( 7) C 17 0.00014 1.81686 + 489. RY*( 8) C 17 0.00004 1.25170 + 490. RY*( 9) C 17 0.00004 2.22311 + 491. RY*( 10) C 17 0.00005 1.82730 + 492. RY*( 11) C 17 0.00003 3.39219 + 493. RY*( 12) C 17 0.00001 1.69352 + 494. RY*( 13) C 17 0.00000 1.94987 + 495. RY*( 14) C 17 0.00001 1.65940 + 496. RY*( 15) C 17 0.00000 2.60249 + 497. RY*( 16) C 17 0.00001 2.61315 + 498. RY*( 17) C 17 0.00001 3.26240 + 499. RY*( 18) C 17 0.00000 21.16411 + 500. RY*( 19) C 17 0.00000 3.56644 + 501. RY*( 20) C 17 0.00000 3.35624 + 502. RY*( 21) C 17 0.00000 3.53822 + 503. RY*( 22) C 17 0.00000 3.41618 + 504. RY*( 23) C 17 0.00000 3.45077 + 505. RY*( 24) C 17 0.00000 3.37559 + 506. RY*( 25) C 17 0.00001 3.80802 + 507. RY*( 26) C 17 0.00001 3.69361 + 508. RY*( 1) C 18 0.00230 1.56316 + 509. RY*( 2) C 18 0.00096 1.40956 + 510. RY*( 3) C 18 0.00064 0.61047 + 511. RY*( 4) C 18 0.00037 1.49941 + 512. RY*( 5) C 18 0.00034 1.63017 + 513. RY*( 6) C 18 0.00019 1.80455 + 514. RY*( 7) C 18 0.00014 3.03895 + 515. RY*( 8) C 18 0.00005 1.30583 + 516. RY*( 9) C 18 0.00004 1.87974 + 517. RY*( 10) C 18 0.00005 2.01587 + 518. RY*( 11) C 18 0.00001 3.15974 + 519. RY*( 12) C 18 0.00002 2.73156 + 520. RY*( 13) C 18 0.00001 3.55493 + 521. RY*( 14) C 18 0.00001 2.23407 + 522. RY*( 15) C 18 0.00001 2.92142 + 523. RY*( 16) C 18 0.00000 20.48111 + 524. RY*( 17) C 18 0.00001 2.80510 + 525. RY*( 18) C 18 0.00001 2.05468 + 526. RY*( 19) C 18 0.00000 2.87834 + 527. RY*( 20) C 18 0.00000 3.37571 + 528. RY*( 21) C 18 0.00000 3.43808 + 529. RY*( 22) C 18 0.00000 3.40615 + 530. RY*( 23) C 18 0.00000 3.56152 + 531. RY*( 24) C 18 0.00000 3.02389 + 532. RY*( 25) C 18 0.00000 3.54051 + 533. RY*( 26) C 18 0.00000 3.69169 + 534. RY*( 1) C 19 0.00248 1.52313 + 535. RY*( 2) C 19 0.00099 1.37515 + 536. RY*( 3) C 19 0.00051 0.69136 + 537. RY*( 4) C 19 0.00046 1.69340 + 538. RY*( 5) C 19 0.00030 1.54154 + 539. RY*( 6) C 19 0.00019 2.67707 + 540. RY*( 7) C 19 0.00011 1.53613 + 541. RY*( 8) C 19 0.00006 2.07453 + 542. RY*( 9) C 19 0.00004 2.01606 + 543. RY*( 10) C 19 0.00003 2.03650 + 544. RY*( 11) C 19 0.00002 2.40369 + 545. RY*( 12) C 19 0.00001 1.85705 + 546. RY*( 13) C 19 0.00000 2.18575 + 547. RY*( 14) C 19 0.00001 1.90201 + 548. RY*( 15) C 19 0.00000 3.45737 + 549. RY*( 16) C 19 0.00000 21.25009 + 550. RY*( 17) C 19 0.00001 3.26919 + 551. RY*( 18) C 19 0.00000 1.45026 + 552. RY*( 19) C 19 0.00000 2.89148 + 553. RY*( 20) C 19 0.00000 3.35640 + 554. RY*( 21) C 19 0.00000 3.66854 + 555. RY*( 22) C 19 0.00000 3.34603 + 556. RY*( 23) C 19 0.00000 3.53895 + 557. RY*( 24) C 19 0.00000 3.72856 + 558. RY*( 25) C 19 0.00000 3.89437 + 559. RY*( 26) C 19 0.00000 3.74930 + 560. RY*( 1) H 20 0.00053 0.65586 + 561. RY*( 2) H 20 0.00011 2.23229 + 562. RY*( 3) H 20 0.00005 2.21190 + 563. RY*( 4) H 20 0.00004 2.70596 + 564. RY*( 5) H 20 0.00001 3.11565 + 565. RY*( 1) H 21 0.00021 0.98146 + 566. RY*( 2) H 21 0.00009 1.78331 + 567. RY*( 3) H 21 0.00005 2.63849 + 568. RY*( 4) H 21 0.00006 2.23847 + 569. RY*( 5) H 21 0.00001 3.07331 + 570. RY*( 1) H 22 0.00018 0.94189 + 571. RY*( 2) H 22 0.00009 1.73531 + 572. RY*( 3) H 22 0.00004 2.54181 + 573. RY*( 4) H 22 0.00005 2.35121 + 574. RY*( 5) H 22 0.00001 3.08262 + 575. RY*( 1) H 23 0.00017 0.95067 + 576. RY*( 2) H 23 0.00010 1.73593 + 577. RY*( 3) H 23 0.00005 2.61648 + 578. RY*( 4) H 23 0.00006 2.24797 + 579. RY*( 5) H 23 0.00001 3.09098 + 580. RY*( 1) H 24 0.00025 1.12928 + 581. RY*( 2) H 24 0.00011 1.71212 + 582. RY*( 3) H 24 0.00004 2.62232 + 583. RY*( 4) H 24 0.00004 2.24856 + 584. RY*( 5) H 24 0.00001 3.07847 + 585. RY*( 1) H 25 0.00054 0.66453 + 586. RY*( 2) H 25 0.00010 2.24323 + 587. RY*( 3) H 25 0.00005 2.19997 + 588. RY*( 4) H 25 0.00004 2.75684 + 589. RY*( 5) H 25 0.00001 3.10637 + 590. RY*( 1) H 26 0.00048 0.69643 + 591. RY*( 2) H 26 0.00009 2.31826 + 592. RY*( 3) H 26 0.00006 2.66729 + 593. RY*( 4) H 26 0.00007 2.28576 + 594. RY*( 5) H 26 0.00001 3.00825 + 595. RY*( 1) H 27 0.00025 1.32809 + 596. RY*( 2) H 27 0.00007 1.61927 + 597. RY*( 3) H 27 0.00006 2.73976 + 598. RY*( 4) H 27 0.00007 2.20243 + 599. RY*( 5) H 27 0.00001 3.01653 + 600. RY*( 1) H 28 0.00019 0.99034 + 601. RY*( 2) H 28 0.00009 1.71633 + 602. RY*( 3) H 28 0.00005 2.14932 + 603. RY*( 4) H 28 0.00004 2.74900 + 604. RY*( 5) H 28 0.00001 3.06792 + 605. RY*( 1) H 29 0.00018 0.94131 + 606. RY*( 2) H 29 0.00009 1.75628 + 607. RY*( 3) H 29 0.00006 2.15162 + 608. RY*( 4) H 29 0.00004 2.74880 + 609. RY*( 5) H 29 0.00001 3.07785 + 610. RY*( 1) H 30 0.00019 0.98915 + 611. RY*( 2) H 30 0.00009 1.71770 + 612. RY*( 3) H 30 0.00005 2.14941 + 613. RY*( 4) H 30 0.00004 2.74840 + 614. RY*( 5) H 30 0.00001 3.06698 + 615. RY*( 1) H 31 0.00025 1.33959 + 616. RY*( 2) H 31 0.00008 1.76182 + 617. RY*( 3) H 31 0.00006 2.75073 + 618. RY*( 4) H 31 0.00006 2.03202 + 619. RY*( 5) H 31 0.00001 3.02373 + 620. RY*( 1) H 32 0.00024 1.38535 + 621. RY*( 2) H 32 0.00008 1.56975 + 622. RY*( 3) H 32 0.00007 2.56506 + 623. RY*( 4) H 32 0.00007 2.36642 + 624. RY*( 5) H 32 0.00001 3.03392 + 625. RY*( 1) H 33 0.00022 1.22122 + 626. RY*( 2) H 33 0.00011 1.62296 + 627. RY*( 3) H 33 0.00003 2.74171 + 628. RY*( 4) H 33 0.00004 2.18516 + 629. RY*( 5) H 33 0.00001 3.08057 + 630. BD*( 1) C 1 - C 2 0.00936 0.43109 + 631. BD*( 1) C 1 - C 8 0.00950 0.43123 + 632. BD*( 1) C 2 - C 3 0.01014 0.52290 + 633. BD*( 2) C 2 - C 3 0.19099 0.02163 638(v),643(v),647(r),64(v) + 65(v),120(g) + 634. BD*( 1) C 2 - C 7 0.01129 0.52367 + 635. BD*( 1) C 3 - C 4 0.00673 0.53566 + 636. BD*( 1) C 3 - H 20 0.00653 0.40321 + 637. BD*( 1) C 4 - C 5 0.00749 0.53363 + 638. BD*( 2) C 4 - C 5 0.15222 0.02354 643(v),633(v),172(g),146(g) + 639. BD*( 1) C 4 - H 21 0.00635 0.39888 + 640. BD*( 1) C 5 - C 6 0.00745 0.53354 + 641. BD*( 1) C 5 - H 22 0.00669 0.40125 + 642. BD*( 1) C 6 - C 7 0.00700 0.53434 + 643. BD*( 2) C 6 - C 7 0.13250 0.02484 638(v),633(v),198(g),225(g) + 644. BD*( 1) C 6 - H 23 0.00649 0.39999 + 645. BD*( 1) C 7 - H 24 0.00630 0.40083 + 646. BD*( 1) C 8 - C 9 0.01015 0.52712 + 647. BD*( 2) C 8 - C 9 0.19374 0.02196 671(v),652(v),633(r),64(v) + 65(v),276(g) + 648. BD*( 1) C 8 - C 19 0.01133 0.52742 + 649. BD*( 1) C 9 - C 10 0.00600 0.53668 + 650. BD*( 1) C 9 - H 25 0.00652 0.40248 + 651. BD*( 1) C 10 - C 11 0.01201 0.51843 + 652. BD*( 2) C 10 - C 11 0.16601 0.02986 671(v),647(v),657(v),302(g) + 658(v),656(v),510(v) + 653. BD*( 1) C 10 - H 26 0.00649 0.39623 + 654. BD*( 1) C 11 - C 12 0.01285 0.44924 + 655. BD*( 1) C 11 - C 18 0.01210 0.51800 + 656. BD*( 1) C 12 - C 13 0.01168 0.51668 + 657. BD*( 2) C 12 - C 13 0.17769 0.02642 662(v),667(v),652(v),380(g) + 655(v),651(v) + 658. BD*( 1) C 12 - C 17 0.01165 0.51687 + 659. BD*( 1) C 13 - C 14 0.00671 0.53302 + 660. BD*( 1) C 13 - H 27 0.00658 0.40067 + 661. BD*( 1) C 14 - C 15 0.00749 0.53698 + 662. BD*( 2) C 14 - C 15 0.16609 0.02177 667(v),657(v),432(g),406(g) + 663. BD*( 1) C 14 - H 28 0.00652 0.40109 + 664. BD*( 1) C 15 - C 16 0.00749 0.53690 + 665. BD*( 1) C 15 - H 29 0.00668 0.40182 + 666. BD*( 1) C 16 - C 17 0.00672 0.53284 + 667. BD*( 2) C 16 - C 17 0.16230 0.02091 662(v),657(v),458(g),484(g) + 668. BD*( 1) C 16 - H 30 0.00652 0.40096 + 669. BD*( 1) C 17 - H 31 0.00660 0.40040 + 670. BD*( 1) C 18 - C 19 0.00629 0.53431 + 671. BD*( 2) C 18 - C 19 0.12980 0.02462 647(v),652(v),536(g),510(g) + 672. BD*( 1) C 18 - H 32 0.00653 0.39911 + 673. BD*( 1) C 19 - H 33 0.00631 0.40032 + ------------------------------- + Total Lewis 60.90889 ( 96.6808%) + Valence non-Lewis 1.97300 ( 3.1318%) + Rydberg non-Lewis 0.11811 ( 0.1875%) + ------------------------------- + Total unit 1 63.00000 (100.0000%) + Charge unit 1 1.00000 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 29197 LenP2D= 64359. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.015503719 -0.013508488 0.048871795 + 2 6 -0.020442089 0.015134050 -0.039173716 + 3 6 0.006252879 -0.011862425 0.013611345 + 4 6 -0.004744809 0.002080103 -0.004077738 + 5 6 0.002784155 -0.000382422 0.002040274 + 6 6 -0.003628272 0.001488584 -0.004201969 + 7 6 0.017541897 0.001357931 0.008382068 + 8 6 0.043180398 0.002506033 -0.025154877 + 9 6 -0.019028757 0.003987156 0.012637437 + 10 6 0.010288504 -0.001332024 -0.000231086 + 11 6 0.006965298 0.000129151 -0.001914475 + 12 6 -0.010721962 -0.000406025 0.002245027 + 13 6 -0.004015962 -0.001066432 -0.000825055 + 14 6 0.005289839 -0.000831860 0.000087600 + 15 6 -0.001843913 -0.000077689 0.000397012 + 16 6 0.004655677 0.001265369 -0.002192033 + 17 6 -0.003487381 0.000840242 0.002263759 + 18 6 0.008552563 0.001313506 -0.004546327 + 19 6 -0.023913485 -0.002173648 -0.002234470 + 20 1 0.001905652 0.004039643 -0.001776105 + 21 1 -0.000144938 0.002177715 -0.002062630 + 22 1 -0.002158549 0.000570986 -0.002011762 + 23 1 -0.002684548 -0.001403118 0.000015529 + 24 1 -0.003425714 -0.003500886 0.000827801 + 25 1 -0.000641175 -0.002176398 -0.004128472 + 26 1 -0.000272913 -0.001707414 -0.003731231 + 27 1 0.001073793 -0.002136305 0.003406948 + 28 1 0.002264755 -0.000939718 0.001618349 + 29 1 0.002598065 0.000098563 -0.000524417 + 30 1 0.001369409 0.001073937 -0.002336862 + 31 1 -0.000470184 0.002106119 -0.003436791 + 32 1 0.000885880 0.001449761 0.003994397 + 33 1 0.001519607 0.001886004 0.004160673 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.048871795 RMS 0.010118020 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.039535267 RMS 0.005127959 + Search for a local minimum. + Step number 1 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.01074 0.01076 0.01133 0.01745 0.01746 + Eigenvalues --- 0.01920 0.01941 0.02036 0.02039 0.02062 + Eigenvalues --- 0.02068 0.02069 0.02076 0.02094 0.02109 + Eigenvalues --- 0.02114 0.02118 0.02121 0.02121 0.02124 + Eigenvalues --- 0.02131 0.02137 0.02149 0.02150 0.02151 + Eigenvalues --- 0.02156 0.02156 0.02161 0.02172 0.02189 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15998 0.15999 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 + Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22969 + Eigenvalues --- 0.23468 0.23482 0.23999 0.24995 0.24995 + Eigenvalues --- 0.25000 0.25000 0.25000 0.34947 0.34964 + Eigenvalues --- 0.34965 0.34976 0.35013 0.35030 0.35130 + Eigenvalues --- 0.35135 0.35138 0.35144 0.35148 0.35155 + Eigenvalues --- 0.35167 0.35175 0.35179 0.35184 0.35471 + Eigenvalues --- 0.41403 0.41557 0.41688 0.41722 0.41935 + Eigenvalues --- 0.42052 0.45057 0.45089 0.45623 0.45803 + Eigenvalues --- 0.45897 0.46017 0.46059 0.46137 0.46195 + Eigenvalues --- 0.46277 0.46486 0.46759 + RFO step: Lambda=-1.50293709D-02 EMin= 1.07380151D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.16065910 RMS(Int)= 0.00450898 + Iteration 2 RMS(Cart)= 0.01054038 RMS(Int)= 0.00003617 + Iteration 3 RMS(Cart)= 0.00002751 RMS(Int)= 0.00003453 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003453 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.79061 -0.02733 0.00000 -0.07498 -0.07498 2.71563 + R2 2.79033 -0.02809 0.00000 -0.07704 -0.07704 2.71329 + R3 2.64362 0.00716 0.00000 0.01578 0.01580 2.65942 + R4 2.64338 0.00672 0.00000 0.01481 0.01483 2.65821 + R5 2.63803 -0.00785 0.00000 -0.01641 -0.01640 2.62162 + R6 2.05405 -0.00383 0.00000 -0.01044 -0.01044 2.04361 + R7 2.63524 -0.00057 0.00000 -0.00179 -0.00181 2.63343 + R8 2.05436 -0.00296 0.00000 -0.00807 -0.00807 2.04629 + R9 2.63548 -0.00138 0.00000 -0.00351 -0.00352 2.63196 + R10 2.05464 -0.00301 0.00000 -0.00820 -0.00820 2.04644 + R11 2.63839 -0.00752 0.00000 -0.01576 -0.01576 2.62263 + R12 2.05456 -0.00302 0.00000 -0.00823 -0.00823 2.04633 + R13 2.05441 -0.00365 0.00000 -0.00996 -0.00996 2.04446 + R14 2.63904 0.00866 0.00000 0.01912 0.01914 2.65818 + R15 2.63887 0.00822 0.00000 0.01819 0.01821 2.65708 + R16 2.64333 -0.01204 0.00000 -0.02542 -0.02542 2.61791 + R17 2.05423 -0.00406 0.00000 -0.01107 -0.01107 2.04317 + R18 2.65441 -0.00328 0.00000 -0.00804 -0.00806 2.64635 + R19 2.05714 -0.00378 0.00000 -0.01037 -0.01037 2.04677 + R20 2.78218 0.00336 0.00000 0.00909 0.00909 2.79127 + R21 2.65469 -0.00403 0.00000 -0.00969 -0.00971 2.64499 + R22 2.65507 -0.00612 0.00000 -0.01354 -0.01354 2.64153 + R23 2.65512 -0.00614 0.00000 -0.01359 -0.01358 2.64154 + R24 2.64109 -0.00732 0.00000 -0.01541 -0.01541 2.62568 + R25 2.05654 -0.00351 0.00000 -0.00961 -0.00961 2.04693 + R26 2.63127 -0.00206 0.00000 -0.00394 -0.00394 2.62733 + R27 2.05392 -0.00289 0.00000 -0.00789 -0.00789 2.04603 + R28 2.63130 -0.00212 0.00000 -0.00406 -0.00406 2.62724 + R29 2.05376 -0.00265 0.00000 -0.00723 -0.00723 2.04653 + R30 2.64115 -0.00732 0.00000 -0.01542 -0.01542 2.62573 + R31 2.05386 -0.00286 0.00000 -0.00781 -0.00781 2.04605 + R32 2.05626 -0.00339 0.00000 -0.00927 -0.00927 2.04699 + R33 2.64375 -0.01175 0.00000 -0.02486 -0.02487 2.61888 + R34 2.05731 -0.00384 0.00000 -0.01054 -0.01054 2.04677 + R35 2.05452 -0.00383 0.00000 -0.01045 -0.01045 2.04406 + A1 2.14784 0.03954 0.00000 0.14917 0.14917 2.29701 + A2 2.09531 0.00128 0.00000 0.00388 0.00386 2.09916 + A3 2.09500 0.00467 0.00000 0.01667 0.01665 2.11164 + A4 2.09271 -0.00596 0.00000 -0.02066 -0.02063 2.07208 + A5 2.09360 0.00117 0.00000 0.00591 0.00588 2.09949 + A6 2.11109 -0.00351 0.00000 -0.01958 -0.01964 2.09145 + A7 2.07839 0.00235 0.00000 0.01390 0.01385 2.09224 + A8 2.09560 0.00189 0.00000 0.00636 0.00634 2.10194 + A9 2.09350 -0.00147 0.00000 -0.00620 -0.00619 2.08731 + A10 2.09407 -0.00042 0.00000 -0.00016 -0.00016 2.09392 + A11 2.09534 -0.00031 0.00000 -0.00431 -0.00435 2.09098 + A12 2.09415 0.00012 0.00000 0.00196 0.00198 2.09613 + A13 2.09369 0.00019 0.00000 0.00236 0.00238 2.09607 + A14 2.09628 0.00078 0.00000 0.00155 0.00152 2.09780 + A15 2.09402 -0.00026 0.00000 -0.00001 0.00000 2.09402 + A16 2.09289 -0.00053 0.00000 -0.00154 -0.00153 2.09136 + A17 2.09277 0.00241 0.00000 0.01103 0.01104 2.10381 + A18 2.11359 -0.00466 0.00000 -0.02525 -0.02526 2.08833 + A19 2.07677 0.00225 0.00000 0.01421 0.01421 2.09098 + A20 2.09671 0.00196 0.00000 0.00578 0.00575 2.10246 + A21 2.09655 0.00534 0.00000 0.01856 0.01854 2.11508 + A22 2.08976 -0.00730 0.00000 -0.02447 -0.02444 2.06531 + A23 2.09440 0.00140 0.00000 0.00760 0.00758 2.10198 + A24 2.11191 -0.00313 0.00000 -0.01761 -0.01765 2.09426 + A25 2.07674 0.00174 0.00000 0.01025 0.01021 2.08695 + A26 2.11441 0.00120 0.00000 0.00269 0.00266 2.11707 + A27 2.07347 0.00106 0.00000 0.00809 0.00810 2.08157 + A28 2.09515 -0.00225 0.00000 -0.01082 -0.01081 2.08434 + A29 2.11192 -0.00109 0.00000 -0.00210 -0.00208 2.10984 + A30 2.05913 0.00196 0.00000 0.00342 0.00337 2.06250 + A31 2.11213 -0.00088 0.00000 -0.00132 -0.00129 2.11084 + A32 2.11228 -0.00104 0.00000 -0.00340 -0.00340 2.10888 + A33 2.11237 -0.00113 0.00000 -0.00374 -0.00374 2.10863 + A34 2.05854 0.00217 0.00000 0.00714 0.00715 2.06568 + A35 2.11296 -0.00071 0.00000 -0.00350 -0.00350 2.10947 + A36 2.09668 -0.00195 0.00000 -0.01142 -0.01142 2.08525 + A37 2.07347 0.00266 0.00000 0.01491 0.01491 2.08837 + A38 2.09521 0.00030 0.00000 0.00212 0.00212 2.09733 + A39 2.09273 -0.00063 0.00000 -0.00382 -0.00381 2.08891 + A40 2.09525 0.00033 0.00000 0.00169 0.00169 2.09693 + A41 2.09153 -0.00138 0.00000 -0.00441 -0.00442 2.08711 + A42 2.09571 0.00071 0.00000 0.00231 0.00231 2.09802 + A43 2.09595 0.00067 0.00000 0.00210 0.00211 2.09806 + A44 2.09519 0.00028 0.00000 0.00200 0.00200 2.09719 + A45 2.09496 0.00037 0.00000 0.00191 0.00191 2.09687 + A46 2.09303 -0.00065 0.00000 -0.00392 -0.00392 2.08911 + A47 2.11293 -0.00067 0.00000 -0.00334 -0.00334 2.10959 + A48 2.09671 -0.00197 0.00000 -0.01147 -0.01147 2.08524 + A49 2.07347 0.00263 0.00000 0.01480 0.01480 2.08826 + A50 2.11508 0.00008 0.00000 -0.00214 -0.00217 2.11291 + A51 2.09516 -0.00210 0.00000 -0.01071 -0.01069 2.08447 + A52 2.07288 0.00201 0.00000 0.01278 0.01279 2.08566 + A53 2.09353 0.00265 0.00000 0.01277 0.01278 2.10631 + A54 2.11453 -0.00432 0.00000 -0.02352 -0.02353 2.09100 + A55 2.07504 0.00167 0.00000 0.01070 0.01069 2.08574 + D1 0.68253 -0.00201 0.00000 -0.08051 -0.08047 0.60206 + D2 -2.47880 -0.00231 0.00000 -0.08729 -0.08733 -2.56613 + D3 0.67353 -0.00201 0.00000 -0.08071 -0.08066 0.59287 + D4 -2.48822 -0.00236 0.00000 -0.08852 -0.08857 -2.57679 + D5 3.13410 0.00032 0.00000 0.00804 0.00802 -3.14106 + D6 0.00785 -0.00036 0.00000 -0.00993 -0.00980 -0.00195 + D7 0.01222 0.00049 0.00000 0.01439 0.01431 0.02654 + D8 -3.11403 -0.00018 0.00000 -0.00359 -0.00351 -3.11753 + D9 -3.13454 -0.00010 0.00000 -0.00275 -0.00270 -3.13723 + D10 0.01791 -0.00006 0.00000 -0.00122 -0.00119 0.01672 + D11 -0.01265 -0.00032 0.00000 -0.00924 -0.00918 -0.02184 + D12 3.13979 -0.00027 0.00000 -0.00771 -0.00768 3.13211 + D13 -0.00438 -0.00042 0.00000 -0.01129 -0.01137 -0.01574 + D14 -3.13958 -0.00037 0.00000 -0.01011 -0.01020 3.13341 + D15 3.12216 0.00019 0.00000 0.00605 0.00617 3.12833 + D16 -0.01304 0.00024 0.00000 0.00723 0.00734 -0.00570 + D17 -0.00305 0.00009 0.00000 0.00278 0.00278 -0.00028 + D18 -3.13939 0.00007 0.00000 0.00195 0.00196 -3.13743 + D19 3.13215 0.00004 0.00000 0.00157 0.00158 3.13372 + D20 -0.00419 0.00002 0.00000 0.00075 0.00076 -0.00343 + D21 0.00261 0.00009 0.00000 0.00242 0.00243 0.00505 + D22 -3.13760 -0.00007 0.00000 -0.00208 -0.00204 -3.13964 + D23 3.13895 0.00011 0.00000 0.00324 0.00325 -3.14098 + D24 -0.00126 -0.00005 0.00000 -0.00125 -0.00123 -0.00249 + D25 0.00525 0.00005 0.00000 0.00093 0.00099 0.00624 + D26 3.13622 -0.00003 0.00000 -0.00081 -0.00077 3.13545 + D27 -3.13772 0.00021 0.00000 0.00542 0.00546 -3.13226 + D28 -0.00675 0.00013 0.00000 0.00368 0.00370 -0.00305 + D29 3.13405 0.00032 0.00000 0.00806 0.00807 -3.14106 + D30 0.01029 -0.00026 0.00000 -0.00760 -0.00748 0.00280 + D31 0.01254 0.00052 0.00000 0.01535 0.01527 0.02781 + D32 -3.11123 -0.00006 0.00000 -0.00031 -0.00029 -3.11151 + D33 -3.13377 -0.00008 0.00000 -0.00187 -0.00182 -3.13558 + D34 0.02189 0.00006 0.00000 0.00215 0.00217 0.02406 + D35 -0.01225 -0.00032 0.00000 -0.00930 -0.00923 -0.02147 + D36 -3.13978 -0.00018 0.00000 -0.00529 -0.00524 3.13817 + D37 -0.00524 -0.00046 0.00000 -0.01229 -0.01238 -0.01763 + D38 -3.12793 -0.00034 0.00000 -0.00975 -0.00982 -3.13775 + D39 3.11888 0.00007 0.00000 0.00277 0.00283 3.12170 + D40 -0.00381 0.00018 0.00000 0.00531 0.00539 0.00158 + D41 -3.14060 0.00010 0.00000 0.00273 0.00275 -3.13785 + D42 -0.00231 0.00009 0.00000 0.00270 0.00270 0.00038 + D43 -0.01815 0.00002 0.00000 0.00037 0.00039 -0.01776 + D44 3.12014 0.00001 0.00000 0.00034 0.00033 3.12048 + D45 2.20421 0.00178 0.00000 0.06761 0.06760 2.27180 + D46 -0.93720 0.00179 0.00000 0.06802 0.06801 -0.86919 + D47 -0.93398 0.00178 0.00000 0.06763 0.06764 -0.86634 + D48 2.20780 0.00180 0.00000 0.06804 0.06805 2.27585 + D49 0.00260 0.00013 0.00000 0.00346 0.00348 0.00608 + D50 3.13195 -0.00007 0.00000 -0.00273 -0.00264 3.12931 + D51 3.14089 0.00012 0.00000 0.00343 0.00343 -3.13887 + D52 -0.01294 -0.00009 0.00000 -0.00276 -0.00270 -0.01564 + D53 -3.14114 0.00002 0.00000 0.00055 0.00055 -3.14059 + D54 -0.01293 -0.00001 0.00000 -0.00068 -0.00067 -0.01360 + D55 0.00027 0.00001 0.00000 0.00015 0.00015 0.00042 + D56 3.12848 -0.00003 0.00000 -0.00108 -0.00107 3.12741 + D57 -3.14110 -0.00000 0.00000 -0.00020 -0.00020 -3.14129 + D58 -0.01258 -0.00003 0.00000 -0.00118 -0.00117 -0.01375 + D59 0.00068 0.00001 0.00000 0.00020 0.00020 0.00088 + D60 3.12919 -0.00002 0.00000 -0.00078 -0.00077 3.12842 + D61 -0.00088 -0.00001 0.00000 -0.00033 -0.00033 -0.00121 + D62 3.13778 -0.00011 0.00000 -0.00277 -0.00277 3.13501 + D63 -3.12927 0.00005 0.00000 0.00108 0.00109 -3.12818 + D64 0.00939 -0.00004 0.00000 -0.00136 -0.00135 0.00804 + D65 0.00054 0.00001 0.00000 0.00016 0.00016 0.00070 + D66 -3.14116 0.00001 0.00000 0.00013 0.00013 -3.14103 + D67 -3.13811 0.00010 0.00000 0.00261 0.00262 -3.13550 + D68 0.00337 0.00010 0.00000 0.00258 0.00259 0.00596 + D69 0.00039 0.00001 0.00000 0.00019 0.00019 0.00059 + D70 -3.13842 0.00009 0.00000 0.00247 0.00247 -3.13595 + D71 -3.14109 0.00001 0.00000 0.00022 0.00022 -3.14086 + D72 0.00329 0.00010 0.00000 0.00249 0.00250 0.00579 + D73 -0.00102 -0.00002 0.00000 -0.00037 -0.00038 -0.00139 + D74 -3.12970 0.00004 0.00000 0.00078 0.00079 -3.12891 + D75 3.13780 -0.00010 0.00000 -0.00264 -0.00263 3.13516 + D76 0.00911 -0.00004 0.00000 -0.00148 -0.00147 0.00765 + D77 0.00467 0.00002 0.00000 -0.00004 0.00004 0.00470 + D78 3.13251 -0.00016 0.00000 -0.00424 -0.00421 3.12830 + D79 -3.12484 0.00026 0.00000 0.00623 0.00633 -3.11851 + D80 0.00301 0.00007 0.00000 0.00203 0.00208 0.00509 + Item Value Threshold Converged? + Maximum Force 0.039535 0.000015 NO + RMS Force 0.005128 0.000010 NO + Maximum Displacement 0.626786 0.000060 NO + RMS Displacement 0.161446 0.000040 NO + Predicted change in Energy=-8.219827D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.299530 0.106052 -0.986372 + 2 6 0 3.419983 -0.142121 -0.121445 + 3 6 0 3.340558 -1.131374 0.876337 + 4 6 0 4.421771 -1.370843 1.711948 + 5 6 0 5.603984 -0.648619 1.561121 + 6 6 0 5.701278 0.319816 0.564887 + 7 6 0 4.623250 0.570672 -0.272378 + 8 6 0 0.883975 0.052831 -0.752005 + 9 6 0 0.354366 0.414007 0.500083 + 10 6 0 -1.011468 0.361841 0.725780 + 11 6 0 -1.901139 -0.028341 -0.282848 + 12 6 0 -3.356237 -0.076209 -0.033546 + 13 6 0 -4.254100 0.537213 -0.911901 + 14 6 0 -5.622931 0.493632 -0.677442 + 15 6 0 -6.119584 -0.166555 0.440810 + 16 6 0 -5.238046 -0.781588 1.322561 + 17 6 0 -3.869438 -0.735543 1.087110 + 18 6 0 -1.373832 -0.367553 -1.534226 + 19 6 0 -0.008776 -0.326588 -1.769876 + 20 1 0 2.431703 -1.705632 0.993387 + 21 1 0 4.345650 -2.129491 2.480857 + 22 1 0 6.445978 -0.842654 2.213911 + 23 1 0 6.619210 0.881424 0.444009 + 24 1 0 4.703812 1.328336 -1.040441 + 25 1 0 1.014331 0.736950 1.293268 + 26 1 0 -1.399114 0.647616 1.695921 + 27 1 0 -3.875398 1.064510 -1.778990 + 28 1 0 -6.300844 0.980551 -1.367088 + 29 1 0 -7.186405 -0.201368 0.623906 + 30 1 0 -5.615265 -1.302689 2.193449 + 31 1 0 -3.190834 -1.227650 1.773181 + 32 1 0 -2.042452 -0.683270 -2.325672 + 33 1 0 0.372458 -0.605843 -2.742855 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.437047 0.000000 + 3 C 2.466708 1.407302 0.000000 + 4 C 3.737119 2.423771 1.387304 0.000000 + 5 C 4.240127 2.803111 2.413520 1.393551 0.000000 + 6 C 3.744862 2.426673 2.788539 2.410646 1.392773 + 7 C 2.474942 1.406665 2.421117 2.783456 2.410442 + 8 C 1.435812 2.620487 3.176262 4.540255 5.302931 + 9 C 2.467397 3.177040 3.383358 4.604138 5.460171 + 10 C 3.736255 4.539772 4.603530 5.787469 6.744111 + 11 C 4.261294 5.324785 5.480490 6.764666 7.753182 + 12 C 5.738362 6.777111 6.840199 8.075904 9.119001 + 13 C 6.568220 7.744539 7.978773 9.262613 10.232491 + 14 C 7.937949 9.082270 9.241159 10.491972 11.504761 + 15 C 8.543573 9.556154 9.519183 10.685797 11.786837 + 16 C 7.933103 8.800883 8.597320 9.685603 10.845470 + 17 C 6.562299 7.412720 7.223929 8.338954 9.485671 + 18 C 3.744066 5.002742 5.349739 6.718128 7.638723 + 19 C 2.475748 3.808903 4.343749 5.730908 6.534701 + 20 H 2.686842 2.159657 1.081430 2.142145 3.391603 + 21 H 4.604991 3.402716 2.140312 1.082850 2.149954 + 22 H 5.323052 3.886036 3.393537 2.151363 1.082930 + 23 H 4.615933 3.406235 3.871411 3.392509 2.149339 + 24 H 2.697679 2.157548 3.403332 3.865327 3.389217 + 25 H 2.691937 2.925977 3.012606 4.028489 4.801714 + 26 H 4.600865 5.210586 5.128452 6.160936 7.123327 + 27 H 6.298938 7.577995 7.996417 9.325267 10.195580 + 28 H 8.653099 9.864406 10.121750 11.401052 12.367439 + 29 H 9.626550 10.632711 10.570979 11.717562 12.832477 + 30 H 8.645217 9.399008 9.053778 10.048809 11.256073 + 31 H 6.287924 6.962104 6.593382 7.614198 8.816410 + 32 H 4.611893 5.915205 6.279367 7.652535 8.577666 + 33 H 2.702893 4.046510 4.710027 6.068560 6.774578 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.387835 0.000000 + 8 C 5.001189 3.805310 0.000000 + 9 C 5.348134 4.341038 1.406648 0.000000 + 10 C 6.714805 5.726254 2.423229 1.385339 0.000000 + 11 C 7.657454 6.551838 2.825519 2.428159 1.400388 + 12 C 9.085897 8.009227 4.302584 3.780694 2.503279 + 13 C 10.066664 8.900419 5.163333 4.821498 3.636952 + 14 C 11.393476 10.254475 6.522246 6.092700 4.822032 + 15 C 11.831514 10.791693 7.107796 6.500200 5.143273 + 16 C 11.020706 10.080556 6.517608 5.777629 4.418997 + 17 C 9.642878 8.699434 5.157403 4.416626 3.082661 + 18 C 7.411877 6.199800 2.426166 2.781352 2.402281 + 19 C 6.202715 4.950075 1.406066 2.415174 2.776261 + 20 H 3.869907 3.403911 2.921310 3.008579 4.025106 + 21 H 3.392311 3.866297 5.215087 5.130614 6.163257 + 22 H 2.150627 3.391380 6.366666 6.451677 7.699275 + 23 H 1.082874 2.143276 5.916920 6.282507 7.653536 + 24 H 2.142225 1.081880 4.037482 4.703923 6.059544 + 25 H 4.761513 3.937409 2.160591 1.081197 2.136963 + 26 H 7.197379 6.336324 3.399795 2.135251 1.083102 + 27 H 9.887419 8.645275 4.972909 4.848529 3.869072 + 28 H 12.174565 10.986457 7.270531 6.935354 5.721923 + 29 H 12.898352 11.868755 8.190774 7.566853 6.201406 + 30 H 11.547678 10.696587 7.263143 6.438247 5.110739 + 31 H 9.106277 8.275155 4.961881 4.109047 2.893642 + 32 H 8.326275 7.086605 3.403270 3.864408 3.386229 + 33 H 6.339900 5.055362 2.158468 3.399569 3.857861 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.477076 0.000000 + 13 C 2.500398 1.397839 0.000000 + 14 C 3.778876 2.424299 1.389449 0.000000 + 15 C 4.282296 2.805220 2.409386 1.390322 0.000000 + 16 C 3.778845 2.424415 2.774924 2.402984 1.390273 + 17 C 2.500224 1.397843 2.400817 2.774753 2.409276 + 18 C 1.399667 2.503369 3.082505 4.419340 5.144252 + 19 C 2.425127 3.779289 4.416453 5.777968 6.500362 + 20 H 4.818257 6.099988 7.304823 8.515020 8.706239 + 21 H 7.146696 8.358065 9.621737 10.780920 10.841404 + 22 H 8.750501 10.085728 11.232382 12.482153 12.708042 + 23 H 8.599555 10.032680 10.962931 12.299515 12.781829 + 24 H 6.785270 8.243238 8.993697 10.366780 11.026092 + 25 H 3.401437 4.639346 5.714809 6.927926 7.241253 + 26 H 2.150458 2.710222 3.868316 4.847390 4.951869 + 27 H 2.707483 2.148801 1.083190 2.143171 3.388127 + 28 H 4.642289 3.400851 2.143106 1.082713 2.148767 + 29 H 5.365276 3.888200 3.391551 2.149647 1.082979 + 30 H 4.642277 3.401024 3.857617 3.386568 2.148694 + 31 H 2.707196 2.148821 3.384515 3.857908 3.388024 + 32 H 2.149891 2.710793 2.894775 4.113587 4.954132 + 33 H 3.399174 4.639400 5.105293 6.435796 7.243984 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.389477 0.000000 + 18 C 4.823361 3.637976 0.000000 + 19 C 6.092245 4.820199 1.385852 0.000000 + 20 H 7.732222 6.376067 4.760397 3.936156 0.000000 + 21 H 9.747088 8.448271 7.206788 6.346670 2.460776 + 22 H 11.718133 10.377328 8.684680 7.602679 4.283551 + 23 H 12.005498 10.632022 8.328390 7.091599 4.952767 + 24 H 10.434371 9.071200 6.329108 5.047705 4.301616 + 25 H 6.434208 5.105089 3.862379 3.400104 2.839908 + 26 H 4.113322 2.895907 3.386009 3.859256 4.550438 + 27 H 3.858044 3.384488 2.892844 4.109258 7.425583 + 28 H 3.386574 3.857436 5.110849 6.439020 9.436355 + 29 H 2.149623 3.391486 6.202513 7.567313 9.742039 + 30 H 1.082722 2.143257 5.723618 6.934943 8.145931 + 31 H 2.143153 1.083219 3.870427 4.846716 5.696443 + 32 H 4.850886 3.871394 1.083105 2.138216 5.663871 + 33 H 6.930819 5.716567 2.137076 1.081671 4.405625 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.477617 0.000000 + 23 H 4.287592 2.476895 0.000000 + 24 H 4.948171 4.282423 2.464158 0.000000 + 25 H 4.552421 5.731101 5.670695 4.405474 0.000000 + 26 H 6.428901 8.002168 8.118835 6.722854 2.448434 + 27 H 9.794569 11.229930 10.729028 8.614981 5.784075 + 28 H 11.739970 13.365220 13.046751 11.014995 7.787723 + 29 H 11.838675 13.739768 13.849181 12.103194 8.281339 + 30 H 9.999301 12.070030 12.550429 11.129406 6.994426 + 31 H 7.623170 9.654564 10.121851 8.762133 4.666196 + 32 H 8.124169 9.627390 9.227339 7.156147 4.945470 + 33 H 6.737576 7.843038 7.168681 5.039830 4.301788 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.287282 0.000000 + 28 H 5.789631 2.461606 0.000000 + 29 H 5.946657 4.282421 2.478953 0.000000 + 30 H 4.671953 4.940753 4.284931 2.478882 0.000000 + 31 H 2.594774 4.282586 4.940607 4.282368 2.461731 + 32 H 4.284664 2.591001 4.671305 5.949159 5.794060 + 33 H 4.940886 4.665125 6.995880 8.284630 7.791374 + 31 32 33 + 31 H 0.000000 + 32 H 4.291355 0.000000 + 33 H 5.786041 2.451902 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.352261 -1.264524 0.124752 + 2 6 0 3.526863 -0.439307 0.058189 + 3 6 0 3.528217 0.841298 0.641755 + 4 6 0 4.661739 1.638523 0.577174 + 5 6 0 5.816720 1.173917 -0.049041 + 6 6 0 5.833752 -0.099182 -0.613616 + 7 6 0 4.703059 -0.902084 -0.559151 + 8 6 0 0.954466 -0.937713 0.094426 + 9 6 0 0.491510 0.143671 -0.676897 + 10 6 0 -0.857196 0.458874 -0.705242 + 11 6 0 -1.795755 -0.295299 0.009892 + 12 6 0 -3.232256 0.046139 -0.030598 + 13 6 0 -4.193603 -0.931596 -0.302257 + 14 6 0 -5.544975 -0.610960 -0.341684 + 15 6 0 -5.960244 0.695216 -0.108331 + 16 6 0 -5.014954 1.677713 0.163674 + 17 6 0 -3.663917 1.355312 0.201133 + 18 6 0 -1.335542 -1.383448 0.760360 + 19 6 0 0.012050 -1.704060 0.802655 + 20 1 0 2.640784 1.206067 1.140652 + 21 1 0 4.647815 2.625047 1.023427 + 22 1 0 6.699738 1.799287 -0.092961 + 23 1 0 6.730300 -0.463744 -1.099324 + 24 1 0 4.721486 -1.887754 -1.004774 + 25 1 0 1.189642 0.733693 -1.254370 + 26 1 0 -1.193375 1.293278 -1.308452 + 27 1 0 -3.878335 -1.949307 -0.497637 + 28 1 0 -6.272904 -1.382158 -0.559953 + 29 1 0 -7.013418 0.945745 -0.138390 + 30 1 0 -5.328656 2.696751 0.351927 + 31 1 0 -2.935395 2.124907 0.425506 + 32 1 0 -2.042370 -1.973788 1.330455 + 33 1 0 0.341518 -2.542968 1.400731 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4702806 0.1353553 0.1276860 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1160.3488470652 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1160.3228722464 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 29037 LenP2D= 64029. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 7.11D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999955 0.009269 -0.000656 0.001683 Ang= 1.08 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0377 S= 1.0125 + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(UB3LYP) = -732.646063110 A.U. after 17 cycles + NFock= 17 Conv=0.69D-08 -V/T= 2.0053 + = 0.0000 = 0.0000 = 1.0000 = 2.0462 S= 1.0153 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0462, after 2.0013 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 29037 LenP2D= 64029. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007345333 -0.006581027 0.023793908 + 2 6 -0.015324121 0.007688322 -0.020971457 + 3 6 0.003844726 -0.004603835 0.008063960 + 4 6 -0.002602119 0.000332087 -0.001711720 + 5 6 0.001586037 -0.000616400 0.001494368 + 6 6 -0.002751763 0.000702417 -0.002613689 + 7 6 0.008735108 0.001152127 0.002624727 + 8 6 0.026223957 0.001466382 -0.012381379 + 9 6 -0.008922626 0.000378464 0.006586153 + 10 6 0.004629564 -0.000929334 0.001124709 + 11 6 -0.001593237 0.000025305 0.000560737 + 12 6 -0.000066026 0.000008896 0.000090889 + 13 6 -0.001329431 -0.000601631 -0.001863705 + 14 6 0.000750018 -0.000124311 -0.000178454 + 15 6 -0.001033859 -0.000021413 0.000163825 + 16 6 0.000759614 0.000170317 -0.000072274 + 17 6 -0.000697364 0.000522917 0.002204805 + 18 6 0.004629824 0.001512044 -0.002674093 + 19 6 -0.009917507 -0.000925691 -0.002492716 + 20 1 -0.000703685 0.000545504 -0.000786752 + 21 1 -0.000026739 -0.000124589 0.000053016 + 22 1 -0.000248127 -0.000000811 -0.000088783 + 23 1 -0.000121159 0.000061555 -0.000101173 + 24 1 -0.001199640 -0.000177615 -0.000554491 + 25 1 0.001224557 -0.000045864 -0.000541550 + 26 1 -0.000455653 0.000071331 -0.000168251 + 27 1 0.000409655 -0.000065676 0.000287895 + 28 1 -0.000125522 0.000105139 0.000039086 + 29 1 0.000204456 0.000006152 -0.000034486 + 30 1 -0.000113924 -0.000116588 0.000006016 + 31 1 0.000289969 0.000086294 -0.000410198 + 32 1 -0.000167132 -0.000023041 0.000341003 + 33 1 0.001457480 0.000122574 0.000210073 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026223957 RMS 0.005283236 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.017787970 RMS 0.002594019 + Search for a local minimum. + Step number 2 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -1.12D-02 DEPred=-8.22D-03 R= 1.36D+00 + TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1915D-01 + Trust test= 1.36D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01013 0.01075 0.01120 0.01745 0.01748 + Eigenvalues --- 0.01916 0.01936 0.02036 0.02039 0.02062 + Eigenvalues --- 0.02068 0.02070 0.02077 0.02095 0.02111 + Eigenvalues --- 0.02114 0.02119 0.02120 0.02122 0.02127 + Eigenvalues --- 0.02136 0.02142 0.02150 0.02150 0.02152 + Eigenvalues --- 0.02156 0.02157 0.02161 0.02172 0.02189 + Eigenvalues --- 0.14342 0.15997 0.15997 0.15998 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.17400 + Eigenvalues --- 0.21998 0.22000 0.22000 0.22006 0.22062 + Eigenvalues --- 0.22997 0.23477 0.23518 0.24024 0.24990 + Eigenvalues --- 0.25000 0.25000 0.25045 0.30720 0.34955 + Eigenvalues --- 0.34969 0.34989 0.35020 0.35046 0.35131 + Eigenvalues --- 0.35136 0.35141 0.35146 0.35151 0.35163 + Eigenvalues --- 0.35173 0.35177 0.35184 0.35460 0.36033 + Eigenvalues --- 0.41375 0.41543 0.41587 0.41853 0.41916 + Eigenvalues --- 0.42112 0.44957 0.45068 0.45086 0.45853 + Eigenvalues --- 0.45904 0.46024 0.46080 0.46136 0.46228 + Eigenvalues --- 0.46483 0.46757 0.49220 + RFO step: Lambda=-2.92605759D-03 EMin= 1.01327468D-02 + Quartic linear search produced a step of 0.90478. + Iteration 1 RMS(Cart)= 0.22224120 RMS(Int)= 0.01176391 + Iteration 2 RMS(Cart)= 0.03081479 RMS(Int)= 0.00019112 + Iteration 3 RMS(Cart)= 0.00049241 RMS(Int)= 0.00003391 + Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003391 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.71563 -0.01651 -0.06784 -0.02930 -0.09715 2.61848 + R2 2.71329 -0.01749 -0.06970 -0.03290 -0.10260 2.61069 + R3 2.65942 0.00634 0.01429 0.01436 0.02869 2.68810 + R4 2.65821 0.00460 0.01342 0.00787 0.02132 2.67953 + R5 2.62162 -0.00239 -0.01484 0.00316 -0.01168 2.60994 + R6 2.04361 0.00022 -0.00945 0.00934 -0.00011 2.04350 + R7 2.63343 0.00102 -0.00164 0.00490 0.00324 2.63667 + R8 2.04629 0.00013 -0.00730 0.00700 -0.00030 2.04599 + R9 2.63196 0.00167 -0.00319 0.00874 0.00552 2.63748 + R10 2.04644 -0.00025 -0.00742 0.00513 -0.00229 2.04415 + R11 2.62263 -0.00269 -0.01426 0.00120 -0.01306 2.60957 + R12 2.04633 -0.00006 -0.00745 0.00614 -0.00131 2.04503 + R13 2.04446 0.00018 -0.00901 0.00877 -0.00024 2.04421 + R14 2.65818 0.00690 0.01732 0.01381 0.03117 2.68935 + R15 2.65708 0.00514 0.01647 0.00728 0.02379 2.68087 + R16 2.61791 -0.00290 -0.02300 0.00798 -0.01502 2.60289 + R17 2.04317 0.00034 -0.01001 0.01047 0.00045 2.04362 + R18 2.64635 0.00159 -0.00729 0.01227 0.00493 2.65128 + R19 2.04677 0.00003 -0.00938 0.00831 -0.00108 2.04569 + R20 2.79127 0.00098 0.00823 -0.00198 0.00624 2.79751 + R21 2.64499 0.00221 -0.00878 0.01600 0.00718 2.65216 + R22 2.64153 0.00086 -0.01225 0.01417 0.00192 2.64345 + R23 2.64154 0.00086 -0.01229 0.01422 0.00194 2.64348 + R24 2.62568 -0.00022 -0.01394 0.01104 -0.00290 2.62278 + R25 2.04693 -0.00012 -0.00869 0.00690 -0.00179 2.04514 + R26 2.62733 0.00053 -0.00357 0.00510 0.00153 2.62886 + R27 2.04603 0.00010 -0.00714 0.00673 -0.00041 2.04562 + R28 2.62724 0.00055 -0.00367 0.00526 0.00158 2.62882 + R29 2.04653 -0.00021 -0.00654 0.00457 -0.00197 2.04456 + R30 2.62573 -0.00023 -0.01395 0.01102 -0.00293 2.62280 + R31 2.04605 0.00010 -0.00707 0.00666 -0.00041 2.04564 + R32 2.04699 -0.00012 -0.00839 0.00665 -0.00174 2.04525 + R33 2.61888 -0.00321 -0.02250 0.00601 -0.01649 2.60239 + R34 2.04677 -0.00014 -0.00954 0.00753 -0.00201 2.04476 + R35 2.04406 0.00029 -0.00946 0.00976 0.00030 2.04436 + A1 2.29701 0.01779 0.13497 0.01283 0.14780 2.44481 + A2 2.09916 0.00127 0.00349 0.00529 0.00875 2.10791 + A3 2.11164 0.00126 0.01506 -0.00505 0.00998 2.12162 + A4 2.07208 -0.00253 -0.01867 -0.00011 -0.01873 2.05335 + A5 2.09949 0.00066 0.00532 0.00226 0.00756 2.10705 + A6 2.09145 -0.00152 -0.01777 -0.00089 -0.01871 2.07274 + A7 2.09224 0.00086 0.01253 -0.00133 0.01115 2.10339 + A8 2.10194 0.00043 0.00573 -0.00284 0.00285 2.10479 + A9 2.08731 -0.00025 -0.00560 0.00353 -0.00205 2.08525 + A10 2.09392 -0.00018 -0.00014 -0.00069 -0.00081 2.09311 + A11 2.09098 -0.00001 -0.00394 0.00034 -0.00367 2.08731 + A12 2.09613 -0.00009 0.00179 -0.00107 0.00076 2.09688 + A13 2.09607 0.00010 0.00215 0.00073 0.00292 2.09898 + A14 2.09780 0.00099 0.00138 0.00507 0.00641 2.10421 + A15 2.09402 -0.00033 0.00000 -0.00131 -0.00129 2.09273 + A16 2.09136 -0.00066 -0.00138 -0.00375 -0.00512 2.08624 + A17 2.10381 0.00047 0.00999 -0.00424 0.00575 2.10956 + A18 2.08833 -0.00158 -0.02285 0.00305 -0.01983 2.06850 + A19 2.09098 0.00111 0.01285 0.00132 0.01414 2.10512 + A20 2.10246 0.00135 0.00521 0.00440 0.00956 2.11202 + A21 2.11508 0.00137 0.01677 -0.00568 0.01104 2.12613 + A22 2.06531 -0.00273 -0.02212 0.00142 -0.02063 2.04468 + A23 2.10198 0.00084 0.00685 0.00242 0.00926 2.11124 + A24 2.09426 -0.00175 -0.01597 -0.00493 -0.02096 2.07330 + A25 2.08695 0.00090 0.00924 0.00246 0.01163 2.09858 + A26 2.11707 0.00027 0.00241 -0.00129 0.00105 2.11813 + A27 2.08157 0.00034 0.00733 -0.00179 0.00555 2.08712 + A28 2.08434 -0.00061 -0.00978 0.00297 -0.00680 2.07754 + A29 2.10984 -0.00013 -0.00188 0.00212 0.00029 2.11013 + A30 2.06250 0.00012 0.00305 -0.00463 -0.00168 2.06082 + A31 2.11084 0.00001 -0.00117 0.00251 0.00139 2.11223 + A32 2.10888 -0.00007 -0.00308 0.00204 -0.00105 2.10783 + A33 2.10863 -0.00004 -0.00339 0.00257 -0.00082 2.10781 + A34 2.06568 0.00011 0.00647 -0.00461 0.00187 2.06755 + A35 2.10947 -0.00020 -0.00317 0.00130 -0.00187 2.10760 + A36 2.08525 -0.00039 -0.01034 0.00467 -0.00567 2.07958 + A37 2.08837 0.00059 0.01349 -0.00603 0.00745 2.09582 + A38 2.09733 0.00018 0.00191 -0.00034 0.00157 2.09889 + A39 2.08891 0.00000 -0.00345 0.00351 0.00006 2.08897 + A40 2.09693 -0.00018 0.00153 -0.00317 -0.00164 2.09529 + A41 2.08711 -0.00006 -0.00400 0.00274 -0.00127 2.08584 + A42 2.09802 0.00003 0.00209 -0.00145 0.00065 2.09867 + A43 2.09806 0.00003 0.00191 -0.00129 0.00062 2.09868 + A44 2.09719 0.00018 0.00181 -0.00026 0.00154 2.09873 + A45 2.09687 -0.00017 0.00173 -0.00322 -0.00149 2.09538 + A46 2.08911 -0.00001 -0.00354 0.00348 -0.00007 2.08904 + A47 2.10959 -0.00020 -0.00302 0.00118 -0.00184 2.10775 + A48 2.08524 -0.00039 -0.01038 0.00465 -0.00573 2.07951 + A49 2.08826 0.00059 0.01339 -0.00589 0.00749 2.09575 + A50 2.11291 0.00084 -0.00196 0.00670 0.00467 2.11758 + A51 2.08447 -0.00077 -0.00968 0.00245 -0.00721 2.07726 + A52 2.08566 -0.00008 0.01157 -0.00916 0.00242 2.08808 + A53 2.10631 0.00066 0.01157 -0.00411 0.00747 2.11378 + A54 2.09100 -0.00181 -0.02129 -0.00069 -0.02200 2.06900 + A55 2.08574 0.00115 0.00967 0.00499 0.01464 2.10037 + D1 0.60206 -0.00188 -0.07281 -0.11472 -0.18749 0.41457 + D2 -2.56613 -0.00196 -0.07902 -0.10865 -0.18770 -2.75383 + D3 0.59287 -0.00193 -0.07298 -0.12172 -0.19465 0.39823 + D4 -2.57679 -0.00203 -0.08014 -0.11610 -0.19629 -2.77308 + D5 -3.14106 -0.00008 0.00726 -0.01755 -0.01027 3.13185 + D6 -0.00195 -0.00009 -0.00886 0.00550 -0.00326 -0.00520 + D7 0.02654 -0.00006 0.01295 -0.02341 -0.01049 0.01605 + D8 -3.11753 -0.00007 -0.00317 -0.00036 -0.00347 -3.12100 + D9 -3.13723 0.00013 -0.00244 0.01425 0.01181 -3.12542 + D10 0.01672 0.00000 -0.00108 0.00194 0.00095 0.01766 + D11 -0.02184 0.00012 -0.00831 0.02031 0.01200 -0.00984 + D12 3.13211 -0.00002 -0.00694 0.00801 0.00114 3.13325 + D13 -0.01574 -0.00002 -0.01029 0.01467 0.00437 -0.01137 + D14 3.13341 0.00001 -0.00923 0.01527 0.00601 3.13942 + D15 3.12833 -0.00001 0.00558 -0.00839 -0.00272 3.12560 + D16 -0.00570 0.00003 0.00664 -0.00780 -0.00109 -0.00679 + D17 -0.00028 0.00002 0.00251 -0.00222 0.00030 0.00002 + D18 -3.13743 0.00001 0.00177 -0.00182 -0.00004 -3.13747 + D19 3.13372 -0.00002 0.00143 -0.00280 -0.00135 3.13237 + D20 -0.00343 -0.00002 0.00069 -0.00240 -0.00169 -0.00512 + D21 0.00505 0.00004 0.00220 -0.00101 0.00120 0.00625 + D22 -3.13964 0.00000 -0.00185 0.00212 0.00029 -3.13936 + D23 -3.14098 0.00004 0.00294 -0.00142 0.00153 -3.13945 + D24 -0.00249 0.00000 -0.00111 0.00171 0.00062 -0.00187 + D25 0.00624 -0.00007 0.00089 -0.00821 -0.00734 -0.00111 + D26 3.13545 0.00005 -0.00070 0.00412 0.00351 3.13896 + D27 -3.13226 -0.00004 0.00494 -0.01135 -0.00644 -3.13871 + D28 -0.00305 0.00008 0.00335 0.00099 0.00441 0.00136 + D29 -3.14106 -0.00009 0.00730 -0.01792 -0.01056 3.13156 + D30 0.00280 -0.00004 -0.00677 0.00652 -0.00018 0.00262 + D31 0.02781 -0.00005 0.01382 -0.02327 -0.00947 0.01834 + D32 -3.11151 -0.00000 -0.00026 0.00118 0.00092 -3.11060 + D33 -3.13558 0.00018 -0.00165 0.01648 0.01483 -3.12076 + D34 0.02406 0.00008 0.00196 0.00389 0.00592 0.02998 + D35 -0.02147 0.00014 -0.00835 0.02203 0.01369 -0.00778 + D36 3.13817 0.00004 -0.00474 0.00945 0.00478 -3.14023 + D37 -0.01763 -0.00006 -0.01120 0.01302 0.00180 -0.01582 + D38 -3.13775 0.00008 -0.00888 0.01945 0.01060 -3.12715 + D39 3.12170 -0.00011 0.00256 -0.01134 -0.00877 3.11293 + D40 0.00158 0.00003 0.00488 -0.00490 0.00003 0.00161 + D41 -3.13785 0.00004 0.00249 -0.00081 0.00169 -3.13616 + D42 0.00038 0.00004 0.00244 -0.00071 0.00173 0.00212 + D43 -0.01776 -0.00008 0.00035 -0.00731 -0.00692 -0.02468 + D44 3.12048 -0.00009 0.00030 -0.00722 -0.00687 3.11360 + D45 2.27180 0.00149 0.06116 0.07737 0.13853 2.41033 + D46 -0.86919 0.00149 0.06153 0.07632 0.13785 -0.73134 + D47 -0.86634 0.00150 0.06120 0.07729 0.13849 -0.72785 + D48 2.27585 0.00149 0.06157 0.07623 0.13781 2.41366 + D49 0.00608 0.00006 0.00315 -0.00067 0.00249 0.00857 + D50 3.12931 -0.00005 -0.00239 -0.00161 -0.00393 3.12537 + D51 -3.13887 0.00005 0.00310 -0.00057 0.00253 -3.13633 + D52 -0.01564 -0.00006 -0.00244 -0.00151 -0.00389 -0.01953 + D53 -3.14059 0.00001 0.00050 -0.00023 0.00027 -3.14032 + D54 -0.01360 -0.00007 -0.00060 -0.00501 -0.00558 -0.01918 + D55 0.00042 0.00001 0.00014 0.00080 0.00093 0.00135 + D56 3.12741 -0.00007 -0.00097 -0.00398 -0.00492 3.12249 + D57 -3.14129 0.00001 -0.00018 0.00109 0.00092 -3.14038 + D58 -0.01375 -0.00007 -0.00106 -0.00396 -0.00499 -0.01875 + D59 0.00088 0.00001 0.00019 0.00007 0.00025 0.00114 + D60 3.12842 -0.00007 -0.00070 -0.00499 -0.00566 3.12276 + D61 -0.00121 -0.00002 -0.00030 -0.00100 -0.00131 -0.00252 + D62 3.13501 -0.00007 -0.00250 -0.00176 -0.00427 3.13074 + D63 -3.12818 0.00007 0.00098 0.00369 0.00471 -3.12347 + D64 0.00804 0.00002 -0.00122 0.00294 0.00175 0.00979 + D65 0.00070 0.00001 0.00015 0.00033 0.00048 0.00118 + D66 -3.14103 0.00001 0.00012 0.00053 0.00066 -3.14038 + D67 -3.13550 0.00006 0.00237 0.00107 0.00345 -3.13205 + D68 0.00596 0.00006 0.00234 0.00127 0.00362 0.00958 + D69 0.00059 0.00001 0.00018 0.00052 0.00070 0.00129 + D70 -3.13595 0.00006 0.00224 0.00161 0.00386 -3.13209 + D71 -3.14086 0.00001 0.00020 0.00032 0.00053 -3.14034 + D72 0.00579 0.00006 0.00226 0.00141 0.00368 0.00947 + D73 -0.00139 -0.00002 -0.00034 -0.00073 -0.00107 -0.00247 + D74 -3.12891 0.00007 0.00072 0.00425 0.00500 -3.12391 + D75 3.13516 -0.00007 -0.00238 -0.00183 -0.00422 3.13094 + D76 0.00765 0.00002 -0.00133 0.00315 0.00185 0.00950 + D77 0.00470 -0.00011 0.00003 -0.01026 -0.01024 -0.00553 + D78 3.12830 -0.00004 -0.00381 0.00222 -0.00155 3.12675 + D79 -3.11851 0.00001 0.00573 -0.00944 -0.00367 -3.12218 + D80 0.00509 0.00008 0.00188 0.00305 0.00502 0.01010 + Item Value Threshold Converged? + Maximum Force 0.017788 0.000015 NO + RMS Force 0.002594 0.000010 NO + Maximum Displacement 0.940111 0.000060 NO + RMS Displacement 0.242587 0.000040 NO + Predicted change in Energy=-5.274276D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.243359 0.031309 -0.761059 + 2 6 0 3.409560 -0.152354 -0.035634 + 3 6 0 3.418740 -0.959861 1.135393 + 4 6 0 4.584205 -1.151518 1.851254 + 5 6 0 5.779630 -0.567033 1.431615 + 6 6 0 5.795240 0.217984 0.277723 + 7 6 0 4.637540 0.425947 -0.445766 + 8 6 0 0.872846 -0.013783 -0.592986 + 9 6 0 0.286402 0.144477 0.694017 + 10 6 0 -1.080684 0.111074 0.858841 + 11 6 0 -1.943860 -0.060661 -0.233789 + 12 6 0 -3.412005 -0.088202 -0.045858 + 13 6 0 -4.260250 0.576374 -0.937832 + 14 6 0 -5.636570 0.551625 -0.760530 + 15 6 0 -6.193064 -0.140430 0.310276 + 16 6 0 -5.359731 -0.806478 1.203095 + 17 6 0 -3.983187 -0.779502 1.027776 + 18 6 0 -1.375145 -0.201322 -1.509129 + 19 6 0 -0.010131 -0.182781 -1.690427 + 20 1 0 2.496056 -1.425480 1.453548 + 21 1 0 4.567694 -1.768492 2.740801 + 22 1 0 6.688950 -0.725120 1.995755 + 23 1 0 6.720058 0.672008 -0.053476 + 24 1 0 4.648187 1.036218 -1.338874 + 25 1 0 0.933876 0.304296 1.545335 + 26 1 0 -1.503454 0.247338 1.846044 + 27 1 0 -3.829367 1.129561 -1.762196 + 28 1 0 -6.276282 1.080329 -1.455537 + 29 1 0 -7.266055 -0.160524 0.447654 + 30 1 0 -5.783764 -1.355083 2.034389 + 31 1 0 -3.338362 -1.312237 1.714626 + 32 1 0 -2.026068 -0.349812 -2.360636 + 33 1 0 0.411607 -0.306350 -2.678973 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.385640 0.000000 + 3 C 2.441407 1.422483 0.000000 + 4 C 3.701731 2.436896 1.381121 0.000000 + 5 C 4.203694 2.818157 2.411609 1.395264 0.000000 + 6 C 3.705371 2.434505 2.787592 2.412082 1.395694 + 7 C 2.446886 1.417947 2.430227 2.787031 2.411418 + 8 C 1.381517 2.600916 3.219307 4.587258 5.336818 + 9 C 2.441257 3.220966 3.350511 4.635721 5.588010 + 10 C 3.698608 4.586041 4.633379 5.888122 6.917500 + 11 C 4.221288 5.357871 5.607201 6.939236 7.917214 + 12 C 5.701661 6.821874 6.986718 8.286678 9.321928 + 13 C 6.528804 7.756997 8.100937 9.433397 10.378865 + 14 C 7.897089 9.102392 9.374314 10.685801 11.678463 + 15 C 8.505909 9.608860 9.681894 10.933729 12.032655 + 16 C 7.897264 8.880473 8.780073 9.971009 11.144277 + 17 C 6.528952 7.495123 7.404906 8.614912 9.773475 + 18 C 3.702337 5.006695 5.527225 6.907162 7.744193 + 19 C 2.446994 3.799152 4.510684 5.881316 6.589091 + 20 H 2.662813 2.161713 1.081373 2.143266 3.394004 + 21 H 4.572181 3.414933 2.133380 1.082693 2.150874 + 22 H 5.285403 3.899871 3.389630 2.152358 1.081715 + 23 H 4.577336 3.411640 3.869768 3.393393 2.150610 + 24 H 2.669628 2.155304 3.408500 3.868746 3.395023 + 25 H 2.666219 2.972710 2.817924 3.941812 4.924782 + 26 H 4.569711 5.276190 5.117651 6.246312 7.340181 + 27 H 6.251914 7.551582 8.080641 9.436553 10.267019 + 28 H 8.612029 9.866670 10.240545 11.570055 12.505777 + 29 H 9.587844 10.686552 10.736702 11.974173 13.089053 + 30 H 8.612277 9.499935 9.254755 10.371584 11.605880 + 31 H 6.252179 7.067050 6.791031 7.925374 9.152769 + 32 H 4.575140 5.915292 6.499255 7.878988 8.680857 + 33 H 2.673523 3.999835 4.900951 6.216738 6.766133 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.380925 0.000000 + 8 C 5.004180 3.793147 0.000000 + 9 C 5.525035 4.506744 1.423144 0.000000 + 10 C 6.901265 5.873605 2.437144 1.377391 0.000000 + 11 C 7.760990 6.602768 2.839903 2.424247 1.402999 + 12 C 9.218016 8.075856 4.320281 3.778858 2.508635 + 13 C 10.135034 8.912655 5.178405 4.849898 3.681600 + 14 C 11.483709 10.279699 6.536073 6.112534 4.855156 + 15 C 11.993705 10.871723 7.124535 6.497068 5.147874 + 16 C 11.240073 10.207010 6.534469 5.748243 4.389836 + 17 C 9.857748 8.828441 5.176316 4.381154 3.040754 + 18 C 7.401560 6.138126 2.434739 2.781037 2.406570 + 19 C 6.143009 4.849802 1.418656 2.424996 2.780504 + 20 H 3.868870 3.408977 2.969176 2.815000 3.937987 + 21 H 3.394070 3.869709 5.276840 5.116467 6.243293 + 22 H 2.154018 3.390319 6.405829 6.591156 7.896772 + 23 H 1.082182 2.133382 5.911960 6.498382 7.873916 + 24 H 2.144440 1.081751 3.988992 4.894183 6.205305 + 25 H 5.024655 4.206710 2.162710 1.081438 2.137068 + 26 H 7.465349 6.557141 3.415238 2.131040 1.082531 + 27 H 9.880552 8.597475 4.978462 4.893151 3.932227 + 28 H 12.225772 10.979953 7.283619 6.968875 5.769752 + 29 H 13.067884 11.951474 8.206471 7.562627 6.204970 + 30 H 11.816673 10.859412 7.280978 6.394700 5.064632 + 31 H 9.371710 8.444145 4.974468 4.037644 2.802729 + 32 H 8.273826 6.976547 3.411921 3.862997 3.386916 + 33 H 6.164454 4.835492 2.156311 3.405287 3.862292 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.480380 0.000000 + 13 C 2.503428 1.398856 0.000000 + 14 C 3.780008 2.422566 1.387914 0.000000 + 15 C 4.284636 2.804255 2.409844 1.391132 0.000000 + 16 C 3.780087 2.422694 2.775736 2.403520 1.391111 + 17 C 2.503424 1.398869 2.403909 2.775538 2.409725 + 18 C 1.403465 2.510528 3.042206 4.391705 5.150367 + 19 C 2.424050 3.779722 4.382491 5.749859 6.498712 + 20 H 4.941932 6.240330 7.441357 8.657407 8.857722 + 21 H 7.359701 8.617681 9.846996 11.034911 11.151320 + 22 H 8.940793 10.324879 11.409855 12.694314 13.004959 + 23 H 8.696712 10.160545 11.016279 12.377426 12.943766 + 24 H 6.773437 8.240322 8.929308 10.312398 11.028913 + 25 H 3.402916 4.644634 5.763600 6.967707 7.246821 + 26 H 2.148145 2.708219 3.931686 4.895862 4.949888 + 27 H 2.703293 2.145449 1.082244 2.145537 3.390439 + 28 H 4.643750 3.399521 2.141583 1.082495 2.148319 + 29 H 5.366572 3.886192 3.390790 2.149904 1.081937 + 30 H 4.643816 3.399656 3.858201 3.386557 2.148365 + 31 H 2.703220 2.145459 3.384120 3.857738 3.390377 + 32 H 2.147986 2.710619 2.806022 4.050760 4.953934 + 33 H 3.404043 4.647675 5.063301 6.402889 7.251538 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.387927 0.000000 + 18 C 4.857911 3.684027 0.000000 + 19 C 6.113893 4.850760 1.377126 0.000000 + 20 H 7.884116 6.525271 5.026153 4.208308 0.000000 + 21 H 10.091768 8.776680 7.472300 6.565572 2.462998 + 22 H 12.075001 10.716083 8.808417 7.665491 4.285422 + 23 H 12.234632 10.855203 8.271273 6.978948 4.951037 + 24 H 10.488831 9.132277 6.151506 4.827989 4.299912 + 25 H 6.400034 5.061619 3.862250 3.405664 2.332586 + 26 H 4.049048 2.805893 3.387468 3.862854 4.352982 + 27 H 3.857877 3.384099 2.803301 4.039054 7.541898 + 28 H 3.386508 3.857992 5.066226 6.396505 9.575791 + 29 H 2.149888 3.390708 6.207534 7.564411 9.894986 + 30 H 1.082506 2.141645 5.772660 6.970178 8.300468 + 31 H 2.145552 1.082299 3.934583 4.893586 5.841354 + 32 H 4.901228 3.936531 1.082042 2.130981 6.012876 + 33 H 6.973444 5.768714 2.138235 1.081829 4.761839 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.478597 0.000000 + 23 H 4.289137 2.480380 0.000000 + 24 H 4.951426 4.287980 2.465268 0.000000 + 25 H 4.350887 5.863740 6.014260 4.759252 0.000000 + 26 H 6.459334 8.251277 8.450720 6.971996 2.456470 + 27 H 9.959233 11.322412 10.696703 8.488630 5.857415 + 28 H 11.971502 13.537662 13.078126 10.925182 7.848174 + 29 H 12.160662 14.051958 14.019829 12.106735 8.286123 + 30 H 10.383767 12.488672 12.837985 11.221535 6.936815 + 31 H 7.985419 10.048418 10.403616 8.867021 4.570979 + 32 H 8.456655 9.750412 9.102847 6.892805 4.944263 + 33 H 6.984616 7.837951 6.902679 4.641871 4.300050 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.382646 0.000000 + 28 H 5.862952 2.466548 0.000000 + 29 H 5.943855 4.284692 2.478206 0.000000 + 30 H 4.574307 4.940362 4.284085 2.478282 0.000000 + 31 H 2.411728 4.276887 4.940211 4.284675 2.466593 + 32 H 4.280873 2.408020 4.574804 5.948091 5.869165 + 33 H 4.944674 4.570358 6.938842 8.291173 7.854823 + 31 32 33 + 31 H 0.000000 + 32 H 4.388182 0.000000 + 33 H 5.863257 2.458757 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311707 -1.044596 0.123582 + 2 6 0 3.524403 -0.379064 0.043365 + 3 6 0 3.624033 0.996652 0.391123 + 4 6 0 4.835578 1.656075 0.321736 + 5 6 0 5.989446 0.981356 -0.078392 + 6 6 0 5.916114 -0.372132 -0.411038 + 7 6 0 4.711482 -1.044882 -0.354260 + 8 6 0 0.955579 -0.781545 0.105968 + 9 6 0 0.446644 0.405239 -0.492252 + 10 6 0 -0.906524 0.660954 -0.519681 + 11 6 0 -1.831723 -0.244000 0.022048 + 12 6 0 -3.284429 0.037927 -0.019029 + 13 6 0 -4.200844 -0.971848 -0.331019 + 14 6 0 -5.562645 -0.706874 -0.370923 + 15 6 0 -6.036233 0.572126 -0.096836 + 16 6 0 -5.134614 1.584185 0.216226 + 17 6 0 -3.772515 1.320275 0.253350 + 18 6 0 -1.340146 -1.424845 0.599691 + 19 6 0 0.010264 -1.690648 0.646797 + 20 1 0 2.733389 1.517111 0.715539 + 21 1 0 4.887905 2.703899 0.589226 + 22 1 0 6.935257 1.504079 -0.126473 + 23 1 0 6.808336 -0.900888 -0.720032 + 24 1 0 4.653231 -2.093313 -0.614231 + 25 1 0 1.141920 1.102915 -0.938735 + 26 1 0 -1.270229 1.564320 -0.992461 + 27 1 0 -3.834244 -1.963764 -0.561144 + 28 1 0 -6.255761 -1.498858 -0.624196 + 29 1 0 -7.097940 0.778187 -0.126899 + 30 1 0 -5.494051 2.580534 0.439643 + 31 1 0 -3.074714 2.105700 0.513253 + 32 1 0 -2.039127 -2.126419 1.035620 + 33 1 0 0.372574 -2.599626 1.108148 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5969704 0.1321197 0.1240672 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1158.4357009003 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1158.4097019941 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28907 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.93D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999995 0.002997 -0.000388 0.000554 Ang= 0.35 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0465 S= 1.0154 + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(UB3LYP) = -732.650152630 A.U. after 20 cycles + NFock= 20 Conv=0.72D-08 -V/T= 2.0051 + = 0.0000 = 0.0000 = 1.0000 = 2.0520 S= 1.0172 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0520, after 2.0016 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28907 LenP2D= 63774. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001307520 0.001259201 -0.005333781 + 2 6 0.007095803 -0.001568311 0.003821622 + 3 6 0.001001715 -0.000288940 0.000434843 + 4 6 -0.000071697 -0.000211065 -0.000040476 + 5 6 0.000099328 0.000092733 -0.000043383 + 6 6 0.000034787 0.000044954 0.000401280 + 7 6 -0.000199283 0.000061395 -0.000299438 + 8 6 -0.007899930 0.000532781 0.000729769 + 9 6 -0.001219233 0.000161400 0.000822769 + 10 6 0.000467661 -0.000745110 0.000010256 + 11 6 -0.004592860 -0.000178926 0.000506407 + 12 6 0.004355173 0.000088388 -0.000687887 + 13 6 -0.000277694 -0.000968023 -0.000248257 + 14 6 -0.000321085 0.000095525 -0.000138838 + 15 6 0.000490655 0.000000409 -0.000064751 + 16 6 -0.000267295 -0.000087911 0.000201675 + 17 6 -0.000183739 0.000959802 0.000352543 + 18 6 0.000140849 0.000788760 0.000242914 + 19 6 0.000132547 0.000036013 -0.000877751 + 20 1 0.000741515 -0.001028168 0.000221923 + 21 1 0.000131751 -0.000132407 0.000365248 + 22 1 0.000355887 -0.000016209 0.000098193 + 23 1 0.000530171 0.000129427 -0.000054989 + 24 1 0.000349677 0.000255721 -0.000288392 + 25 1 -0.000820289 0.000874214 0.000287343 + 26 1 0.000403309 0.000265634 0.000485204 + 27 1 -0.000565244 0.000553721 -0.000273802 + 28 1 -0.000245789 0.000112256 -0.000174410 + 29 1 -0.000399073 -0.000006708 0.000050581 + 30 1 -0.000190086 -0.000118462 0.000223970 + 31 1 -0.000466058 -0.000574451 0.000381622 + 32 1 0.000193700 -0.000324804 -0.000672124 + 33 1 -0.000112696 -0.000062836 -0.000439885 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007899930 RMS 0.001487496 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011328233 RMS 0.001627630 + Search for a local minimum. + Step number 3 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 + DE= -4.09D-03 DEPred=-5.27D-03 R= 7.75D-01 + TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 8.4853D-01 1.5736D+00 + Trust test= 7.75D-01 RLast= 5.25D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.01044 0.01075 0.01445 0.01745 0.01748 + Eigenvalues --- 0.01914 0.01933 0.02036 0.02038 0.02061 + Eigenvalues --- 0.02068 0.02071 0.02078 0.02095 0.02114 + Eigenvalues --- 0.02115 0.02118 0.02120 0.02124 0.02128 + Eigenvalues --- 0.02139 0.02148 0.02150 0.02151 0.02152 + Eigenvalues --- 0.02156 0.02157 0.02161 0.02172 0.02189 + Eigenvalues --- 0.12303 0.15993 0.15996 0.15997 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16013 0.16104 0.16475 + Eigenvalues --- 0.22000 0.22000 0.22001 0.22005 0.22062 + Eigenvalues --- 0.22982 0.23495 0.23505 0.24044 0.24990 + Eigenvalues --- 0.25000 0.25000 0.25345 0.34952 0.34969 + Eigenvalues --- 0.34989 0.35020 0.35043 0.35130 0.35135 + Eigenvalues --- 0.35140 0.35144 0.35147 0.35162 0.35170 + Eigenvalues --- 0.35177 0.35183 0.35387 0.35866 0.37682 + Eigenvalues --- 0.41379 0.41550 0.41733 0.41879 0.42011 + Eigenvalues --- 0.42149 0.44774 0.45069 0.45085 0.45872 + Eigenvalues --- 0.45916 0.46024 0.46077 0.46138 0.46243 + Eigenvalues --- 0.46488 0.46757 0.49140 + RFO step: Lambda=-1.84936662D-03 EMin= 1.04422684D-02 + Quartic linear search produced a step of -0.15542. + Iteration 1 RMS(Cart)= 0.14612604 RMS(Int)= 0.00555063 + Iteration 2 RMS(Cart)= 0.01759378 RMS(Int)= 0.00006803 + Iteration 3 RMS(Cart)= 0.00016627 RMS(Int)= 0.00002087 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002087 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.61848 0.01124 0.01510 -0.00142 0.01368 2.63216 + R2 2.61069 0.01133 0.01595 -0.00289 0.01306 2.62375 + R3 2.68810 0.00201 -0.00446 0.01234 0.00789 2.69599 + R4 2.67953 0.00118 -0.00331 0.00852 0.00520 2.68474 + R5 2.60994 0.00062 0.00182 -0.00205 -0.00023 2.60971 + R6 2.04350 -0.00012 0.00002 -0.00005 -0.00003 2.04347 + R7 2.63667 0.00011 -0.00050 0.00116 0.00066 2.63732 + R8 2.04599 0.00037 0.00005 0.00101 0.00106 2.04705 + R9 2.63748 -0.00024 -0.00086 0.00125 0.00039 2.63787 + R10 2.04415 0.00035 0.00036 0.00034 0.00070 2.04485 + R11 2.60957 0.00068 0.00203 -0.00245 -0.00043 2.60914 + R12 2.04503 0.00052 0.00020 0.00106 0.00127 2.04629 + R13 2.04421 0.00039 0.00004 0.00111 0.00115 2.04536 + R14 2.68935 0.00224 -0.00485 0.01337 0.00853 2.69788 + R15 2.68087 0.00134 -0.00370 0.00941 0.00571 2.68659 + R16 2.60289 0.00069 0.00233 -0.00269 -0.00035 2.60254 + R17 2.04362 -0.00014 -0.00007 0.00012 0.00004 2.04367 + R18 2.65128 0.00130 -0.00077 0.00414 0.00338 2.65466 + R19 2.04569 0.00032 0.00017 0.00070 0.00087 2.04656 + R20 2.79751 -0.00196 -0.00097 -0.00293 -0.00390 2.79361 + R21 2.65216 0.00096 -0.00112 0.00422 0.00310 2.65526 + R22 2.64345 0.00135 -0.00030 0.00359 0.00329 2.64675 + R23 2.64348 0.00132 -0.00030 0.00355 0.00325 2.64673 + R24 2.62278 0.00046 0.00045 0.00036 0.00081 2.62359 + R25 2.04514 0.00027 0.00028 0.00034 0.00061 2.04576 + R26 2.62886 -0.00011 -0.00024 0.00029 0.00005 2.62891 + R27 2.04562 0.00031 0.00006 0.00083 0.00089 2.04651 + R28 2.62882 -0.00011 -0.00025 0.00032 0.00007 2.62889 + R29 2.04456 0.00040 0.00031 0.00054 0.00084 2.04541 + R30 2.62280 0.00047 0.00046 0.00037 0.00083 2.62363 + R31 2.04564 0.00031 0.00006 0.00081 0.00088 2.04652 + R32 2.04525 0.00025 0.00027 0.00030 0.00057 2.04581 + R33 2.60239 0.00078 0.00256 -0.00308 -0.00052 2.60187 + R34 2.04476 0.00046 0.00031 0.00075 0.00106 2.04582 + R35 2.04436 0.00037 -0.00005 0.00125 0.00120 2.04556 + A1 2.44481 0.00903 -0.02297 0.07272 0.04975 2.49456 + A2 2.10791 0.00396 -0.00136 0.01564 0.01424 2.12216 + A3 2.12162 -0.00255 -0.00155 -0.00609 -0.00767 2.11395 + A4 2.05335 -0.00143 0.00291 -0.00986 -0.00697 2.04638 + A5 2.10705 0.00035 -0.00117 0.00378 0.00259 2.10964 + A6 2.07274 0.00080 0.00291 -0.00117 0.00170 2.07444 + A7 2.10339 -0.00115 -0.00173 -0.00267 -0.00443 2.09896 + A8 2.10479 0.00030 -0.00044 0.00164 0.00120 2.10599 + A9 2.08525 0.00001 0.00032 -0.00012 0.00020 2.08545 + A10 2.09311 -0.00031 0.00013 -0.00154 -0.00141 2.09170 + A11 2.08731 -0.00012 0.00057 -0.00208 -0.00152 2.08579 + A12 2.09688 0.00017 -0.00012 0.00126 0.00114 2.09803 + A13 2.09898 -0.00005 -0.00045 0.00080 0.00035 2.09933 + A14 2.10421 0.00020 -0.00100 0.00230 0.00130 2.10551 + A15 2.09273 -0.00026 0.00020 -0.00140 -0.00120 2.09153 + A16 2.08624 0.00006 0.00080 -0.00089 -0.00009 2.08614 + A17 2.10956 0.00068 -0.00089 0.00415 0.00326 2.11282 + A18 2.06850 0.00001 0.00308 -0.00511 -0.00202 2.06648 + A19 2.10512 -0.00070 -0.00220 0.00095 -0.00124 2.10388 + A20 2.11202 0.00402 -0.00149 0.01618 0.01466 2.12668 + A21 2.12613 -0.00257 -0.00172 -0.00577 -0.00752 2.11861 + A22 2.04468 -0.00146 0.00321 -0.01073 -0.00754 2.03714 + A23 2.11124 0.00043 -0.00144 0.00437 0.00291 2.11415 + A24 2.07330 0.00067 0.00326 -0.00245 0.00077 2.07407 + A25 2.09858 -0.00111 -0.00181 -0.00211 -0.00396 2.09462 + A26 2.11813 0.00078 -0.00016 0.00296 0.00280 2.12093 + A27 2.08712 -0.00098 -0.00086 -0.00293 -0.00380 2.08333 + A28 2.07754 0.00020 0.00106 -0.00025 0.00080 2.07834 + A29 2.11013 0.00075 -0.00005 0.00285 0.00281 2.11294 + A30 2.06082 -0.00120 0.00026 -0.00506 -0.00480 2.05602 + A31 2.11223 0.00045 -0.00022 0.00219 0.00198 2.11421 + A32 2.10783 0.00061 0.00016 0.00166 0.00182 2.10964 + A33 2.10781 0.00056 0.00013 0.00157 0.00170 2.10951 + A34 2.06755 -0.00117 -0.00029 -0.00323 -0.00352 2.06404 + A35 2.10760 0.00046 0.00029 0.00134 0.00163 2.10922 + A36 2.07958 0.00054 0.00088 0.00150 0.00238 2.08196 + A37 2.09582 -0.00099 -0.00116 -0.00295 -0.00411 2.09171 + A38 2.09889 0.00007 -0.00024 0.00044 0.00019 2.09909 + A39 2.08897 0.00004 -0.00001 0.00051 0.00050 2.08947 + A40 2.09529 -0.00011 0.00026 -0.00096 -0.00070 2.09459 + A41 2.08584 0.00012 0.00020 -0.00032 -0.00012 2.08571 + A42 2.09867 -0.00006 -0.00010 0.00016 0.00006 2.09873 + A43 2.09868 -0.00006 -0.00010 0.00016 0.00007 2.09874 + A44 2.09873 0.00009 -0.00024 0.00052 0.00028 2.09901 + A45 2.09538 -0.00013 0.00023 -0.00097 -0.00074 2.09464 + A46 2.08904 0.00003 0.00001 0.00044 0.00045 2.08949 + A47 2.10775 0.00043 0.00029 0.00126 0.00154 2.10930 + A48 2.07951 0.00054 0.00089 0.00150 0.00238 2.08189 + A49 2.09575 -0.00098 -0.00116 -0.00287 -0.00404 2.09171 + A50 2.11758 0.00070 -0.00073 0.00371 0.00298 2.12056 + A51 2.07726 0.00024 0.00112 -0.00007 0.00105 2.07831 + A52 2.08808 -0.00094 -0.00038 -0.00373 -0.00410 2.08398 + A53 2.11378 0.00075 -0.00116 0.00469 0.00353 2.11731 + A54 2.06900 -0.00009 0.00342 -0.00626 -0.00284 2.06616 + A55 2.10037 -0.00066 -0.00228 0.00153 -0.00074 2.09963 + D1 0.41457 0.00234 0.02914 0.07894 0.10811 0.52269 + D2 -2.75383 0.00196 0.02917 0.06454 0.09368 -2.66015 + D3 0.39823 0.00228 0.03025 0.07242 0.10270 0.50093 + D4 -2.77308 0.00193 0.03051 0.05871 0.08919 -2.68389 + D5 3.13185 -0.00015 0.00160 -0.00794 -0.00642 3.12543 + D6 -0.00520 0.00021 0.00051 0.00682 0.00728 0.00208 + D7 0.01605 0.00024 0.00163 0.00589 0.00750 0.02355 + D8 -3.12100 0.00059 0.00054 0.02064 0.02121 -3.09980 + D9 -3.12542 -0.00004 -0.00184 0.00502 0.00310 -3.12232 + D10 0.01766 0.00012 -0.00015 0.00665 0.00643 0.02409 + D11 -0.00984 -0.00032 -0.00187 -0.00858 -0.01041 -0.02025 + D12 3.13325 -0.00017 -0.00018 -0.00694 -0.00708 3.12617 + D13 -0.01137 -0.00002 -0.00068 0.00068 -0.00003 -0.01141 + D14 3.13942 0.00001 -0.00093 0.00235 0.00140 3.14082 + D15 3.12560 -0.00038 0.00042 -0.01432 -0.01392 3.11169 + D16 -0.00679 -0.00034 0.00017 -0.01266 -0.01249 -0.01928 + D17 0.00002 -0.00013 -0.00005 -0.00489 -0.00493 -0.00491 + D18 -3.13747 0.00000 0.00001 -0.00009 -0.00007 -3.13754 + D19 3.13237 -0.00017 0.00021 -0.00655 -0.00636 3.12602 + D20 -0.00512 -0.00003 0.00026 -0.00175 -0.00149 -0.00661 + D21 0.00625 0.00005 -0.00019 0.00219 0.00202 0.00827 + D22 -3.13936 0.00013 -0.00004 0.00497 0.00493 -3.13442 + D23 -3.13945 -0.00008 -0.00024 -0.00261 -0.00284 3.14089 + D24 -0.00187 -0.00000 -0.00010 0.00017 0.00007 -0.00180 + D25 -0.00111 0.00019 0.00114 0.00471 0.00586 0.00475 + D26 3.13896 0.00003 -0.00055 0.00304 0.00246 3.14142 + D27 -3.13871 0.00011 0.00100 0.00194 0.00297 -3.13574 + D28 0.00136 -0.00004 -0.00068 0.00027 -0.00043 0.00093 + D29 3.13156 -0.00014 0.00164 -0.00744 -0.00588 3.12568 + D30 0.00262 0.00025 0.00003 0.00978 0.00977 0.01239 + D31 0.01834 0.00022 0.00147 0.00561 0.00706 0.02540 + D32 -3.11060 0.00061 -0.00014 0.02282 0.02271 -3.08789 + D33 -3.12076 -0.00006 -0.00230 0.00530 0.00292 -3.11784 + D34 0.02998 0.00013 -0.00092 0.00922 0.00822 0.03820 + D35 -0.00778 -0.00031 -0.00213 -0.00747 -0.00957 -0.01735 + D36 -3.14023 -0.00011 -0.00074 -0.00356 -0.00427 3.13868 + D37 -0.01582 -0.00002 -0.00028 0.00016 -0.00015 -0.01598 + D38 -3.12715 0.00012 -0.00165 0.00844 0.00676 -3.12038 + D39 3.11293 -0.00040 0.00136 -0.01731 -0.01595 3.09698 + D40 0.00161 -0.00027 -0.00000 -0.00902 -0.00903 -0.00742 + D41 -3.13616 -0.00002 -0.00026 -0.00011 -0.00036 -3.13652 + D42 0.00212 -0.00012 -0.00027 -0.00433 -0.00459 -0.00248 + D43 -0.02468 -0.00018 0.00108 -0.00839 -0.00733 -0.03201 + D44 3.11360 -0.00028 0.00107 -0.01262 -0.01157 3.10203 + D45 2.41033 0.00056 -0.02153 0.09004 0.06850 2.47883 + D46 -0.73134 0.00057 -0.02143 0.09004 0.06861 -0.66273 + D47 -0.72785 0.00066 -0.02152 0.09441 0.07289 -0.65496 + D48 2.41366 0.00067 -0.02142 0.09441 0.07300 2.48666 + D49 0.00857 0.00004 -0.00039 0.00246 0.00208 0.01066 + D50 3.12537 -0.00003 0.00061 -0.00165 -0.00104 3.12433 + D51 -3.13633 -0.00006 -0.00039 -0.00177 -0.00215 -3.13849 + D52 -0.01953 -0.00012 0.00060 -0.00588 -0.00528 -0.02481 + D53 -3.14032 -0.00000 -0.00004 0.00008 0.00004 -3.14028 + D54 -0.01918 -0.00013 0.00087 -0.00634 -0.00548 -0.02466 + D55 0.00135 -0.00001 -0.00015 0.00008 -0.00007 0.00128 + D56 3.12249 -0.00013 0.00076 -0.00634 -0.00559 3.11691 + D57 -3.14038 -0.00001 -0.00014 0.00000 -0.00014 -3.14052 + D58 -0.01875 -0.00014 0.00078 -0.00669 -0.00592 -0.02467 + D59 0.00114 -0.00000 -0.00004 0.00000 -0.00004 0.00110 + D60 3.12276 -0.00013 0.00088 -0.00668 -0.00582 3.11695 + D61 -0.00252 0.00001 0.00020 -0.00011 0.00009 -0.00243 + D62 3.13074 -0.00001 0.00066 -0.00209 -0.00142 3.12932 + D63 -3.12347 0.00012 -0.00073 0.00631 0.00557 -3.11791 + D64 0.00979 0.00009 -0.00027 0.00434 0.00406 0.01384 + D65 0.00118 -0.00000 -0.00007 0.00006 -0.00001 0.00117 + D66 -3.14038 -0.00001 -0.00010 0.00007 -0.00003 -3.14041 + D67 -3.13205 0.00002 -0.00054 0.00203 0.00150 -3.13055 + D68 0.00958 0.00002 -0.00056 0.00204 0.00148 0.01106 + D69 0.00129 -0.00001 -0.00011 0.00002 -0.00009 0.00120 + D70 -3.13209 0.00002 -0.00060 0.00216 0.00155 -3.13053 + D71 -3.14034 -0.00001 -0.00008 0.00001 -0.00007 -3.14041 + D72 0.00947 0.00002 -0.00057 0.00215 0.00157 0.01104 + D73 -0.00247 0.00001 0.00017 -0.00005 0.00012 -0.00235 + D74 -3.12391 0.00012 -0.00078 0.00664 0.00585 -3.11806 + D75 3.13094 -0.00002 0.00066 -0.00219 -0.00153 3.12941 + D76 0.00950 0.00010 -0.00029 0.00451 0.00421 0.01371 + D77 -0.00553 0.00019 0.00159 0.00359 0.00519 -0.00034 + D78 3.12675 -0.00001 0.00024 -0.00044 -0.00022 3.12653 + D79 -3.12218 0.00023 0.00057 0.00767 0.00825 -3.11393 + D80 0.01010 0.00003 -0.00078 0.00364 0.00284 0.01294 + Item Value Threshold Converged? + Maximum Force 0.011328 0.000015 NO + RMS Force 0.001628 0.000010 NO + Maximum Displacement 0.575301 0.000060 NO + RMS Displacement 0.160143 0.000040 NO + Predicted change in Energy=-1.153201D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.231176 0.050996 -0.650516 + 2 6 0 3.433190 -0.159923 0.020888 + 3 6 0 3.546303 -1.124746 1.065720 + 4 6 0 4.750225 -1.335127 1.708734 + 5 6 0 5.888730 -0.616663 1.340836 + 6 6 0 5.807351 0.319008 0.308154 + 7 6 0 4.611319 0.545559 -0.343393 + 8 6 0 0.852297 0.001766 -0.495580 + 9 6 0 0.228476 0.213457 0.771005 + 10 6 0 -1.141842 0.179633 0.904322 + 11 6 0 -1.981769 -0.044798 -0.199117 + 12 6 0 -3.451819 -0.072747 -0.045522 + 13 6 0 -4.287502 0.475820 -1.026535 + 14 6 0 -5.667975 0.450679 -0.881048 + 15 6 0 -6.243868 -0.125733 0.246525 + 16 6 0 -5.426013 -0.675744 1.228310 + 17 6 0 -4.045344 -0.648501 1.084913 + 18 6 0 -1.378739 -0.232437 -1.454293 + 19 6 0 -0.010356 -0.211466 -1.605326 + 20 1 0 2.674867 -1.704587 1.337221 + 21 1 0 4.810543 -2.072928 2.499588 + 22 1 0 6.829195 -0.790122 1.847145 + 23 1 0 6.688970 0.874636 0.013884 + 24 1 0 4.549899 1.271540 -1.143818 + 25 1 0 0.850298 0.429104 1.629138 + 26 1 0 -1.585711 0.363701 1.874874 + 27 1 0 -3.845867 0.945634 -1.896126 + 28 1 0 -6.296470 0.890383 -1.645554 + 29 1 0 -7.320188 -0.146129 0.359089 + 30 1 0 -5.865801 -1.135713 2.104574 + 31 1 0 -3.416005 -1.097902 1.842535 + 32 1 0 -2.005731 -0.423028 -2.316027 + 33 1 0 0.434132 -0.372106 -2.579160 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.392878 0.000000 + 3 C 2.461177 1.426657 0.000000 + 4 C 3.719275 2.442234 1.380998 0.000000 + 5 C 4.217695 2.824987 2.412634 1.395612 0.000000 + 6 C 3.712130 2.438962 2.787592 2.411494 1.395899 + 7 C 2.450306 1.420702 2.431003 2.787023 2.412294 + 8 C 1.388429 2.637023 3.311246 4.673342 5.396344 + 9 C 2.461284 3.312443 3.589654 4.870694 5.749111 + 10 C 3.716358 4.671903 4.868897 6.136614 7.088976 + 11 C 4.238141 5.420649 5.772839 7.115095 8.040102 + 12 C 5.716447 6.885881 7.163468 8.482013 9.458525 + 13 C 6.543320 7.817312 8.264856 9.614663 10.504936 + 14 C 7.912615 9.166107 9.548549 10.882782 11.816658 + 15 C 8.524217 9.679749 9.875047 11.156646 12.191737 + 16 C 7.917745 8.955972 8.985015 10.208889 11.315457 + 17 C 6.549481 7.569632 7.606594 8.844356 9.937421 + 18 C 3.709161 5.033496 5.603812 6.984616 7.795927 + 19 C 2.450513 3.808574 4.540747 5.908361 6.606305 + 20 H 2.688872 2.166512 1.081355 2.140475 3.393008 + 21 H 4.592096 3.420620 2.133854 1.083254 2.150791 + 22 H 5.299770 3.907072 3.391162 2.153672 1.082086 + 23 H 4.581674 3.416206 3.870432 3.393273 2.150618 + 24 H 2.666374 2.157004 3.410491 3.869353 3.395775 + 25 H 2.691953 3.099153 3.162330 4.281153 5.153886 + 26 H 4.587374 5.375948 5.404421 6.561836 7.557352 + 27 H 6.267565 7.608014 8.228194 9.596337 10.376949 + 28 H 8.626437 9.927057 10.406341 11.757279 12.636013 + 29 H 9.606597 10.758704 10.933327 12.203693 13.253707 + 30 H 8.634804 9.579413 9.469268 10.625275 11.790747 + 31 H 6.279007 7.149103 7.005562 8.170771 9.330669 + 32 H 4.577118 5.925560 6.538631 7.916664 8.702451 + 33 H 2.669841 3.974874 4.851518 6.159716 6.721519 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.380699 0.000000 + 8 C 5.029830 3.801200 0.000000 + 9 C 5.599038 4.534478 1.427656 0.000000 + 10 C 6.976112 5.898268 2.442940 1.377204 0.000000 + 11 C 7.814094 6.621038 2.849910 2.427553 1.404786 + 12 C 9.274201 8.092295 4.328224 3.780635 2.510357 + 13 C 10.183912 8.925277 5.188852 4.867653 3.702852 + 14 C 11.537532 10.293783 6.547065 6.128106 4.873078 + 15 C 12.059580 10.891911 7.136003 6.502412 5.153311 + 16 C 11.314800 10.232784 6.545838 5.742217 4.380726 + 17 C 9.930510 8.854584 5.187263 4.371161 3.024689 + 18 C 7.419582 6.141675 2.439570 2.780991 2.406031 + 19 C 6.147237 4.850303 1.421680 2.425809 2.780567 + 20 H 3.868640 3.411373 3.097186 3.159798 4.278429 + 21 H 3.393725 3.870233 5.379879 5.404711 6.561234 + 22 H 2.154722 3.391381 6.468288 6.762746 8.084972 + 23 H 1.082852 2.133675 5.923530 6.538224 7.911860 + 24 H 2.143998 1.082359 3.962927 4.843633 6.146792 + 25 H 5.131228 4.248496 2.167267 1.081461 2.134530 + 26 H 7.557379 6.584600 3.419639 2.128937 1.082992 + 27 H 9.921499 8.607848 4.992511 4.924423 3.967495 + 28 H 12.273791 10.990651 7.294996 6.990916 5.794586 + 29 H 13.135876 11.972167 8.218385 7.568441 6.210906 + 30 H 11.899825 10.889870 7.292977 6.382702 5.048418 + 31 H 9.456863 8.480400 4.989435 4.018717 2.772031 + 32 H 8.275337 6.972432 3.415085 3.863491 3.388238 + 33 H 6.138869 4.825936 2.157765 3.407166 3.862999 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.478317 0.000000 + 13 C 2.504410 1.400599 0.000000 + 14 C 3.781355 2.425577 1.388345 0.000000 + 15 C 4.286098 2.807781 2.410376 1.391160 0.000000 + 16 C 3.781331 2.425633 2.776082 2.403491 1.391150 + 17 C 2.504303 1.400589 2.404361 2.775992 2.410330 + 18 C 1.405104 2.511533 3.024154 4.380959 5.154963 + 19 C 2.427276 3.780992 4.370509 5.742096 6.503336 + 20 H 5.176823 6.489312 7.669166 8.897691 9.122841 + 21 H 7.584973 8.873835 10.084845 11.295868 11.448487 + 22 H 9.076110 10.478361 11.551692 12.851532 13.187432 + 23 H 8.721952 10.185120 11.032882 12.396561 12.973556 + 24 H 6.729627 8.187848 8.873927 10.254160 10.972275 + 25 H 3.404071 4.643765 5.783751 6.984940 7.248907 + 26 H 2.150622 2.713074 3.966160 4.926211 4.958780 + 27 H 2.708442 2.148745 1.082569 2.143698 3.389571 + 28 H 4.645793 3.402905 2.142662 1.082966 2.148307 + 29 H 5.368481 3.890164 3.391748 2.150332 1.082382 + 30 H 4.645729 3.402958 3.859004 3.386697 2.148334 + 31 H 2.708211 2.148717 3.386395 3.858416 3.389567 + 32 H 2.150567 2.714601 2.770776 4.029213 4.961538 + 33 H 3.407097 4.648607 5.042167 6.387195 7.255403 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388364 0.000000 + 18 C 4.875788 3.705598 0.000000 + 19 C 6.129795 4.869241 1.376853 0.000000 + 20 H 8.166679 6.807364 5.137266 4.254224 0.000000 + 21 H 10.409388 9.080585 7.571512 6.599729 2.459245 + 22 H 12.271355 10.902139 8.864574 7.683349 4.284239 + 23 H 12.274011 10.894611 8.274605 6.977279 4.951428 + 24 H 10.437324 9.084712 6.124303 4.817491 4.304490 + 25 H 6.385408 5.042294 3.861837 3.407758 2.822571 + 26 H 4.030684 2.774597 3.388446 3.863205 4.766488 + 27 H 3.858475 3.386392 2.769438 4.016789 7.745849 + 28 H 3.386672 3.858910 5.047909 6.382079 9.803862 + 29 H 2.150334 3.391726 6.212618 7.569468 10.163005 + 30 H 1.082970 2.142697 5.797859 6.993128 8.593920 + 31 H 2.143740 1.082598 3.970964 4.926658 6.141835 + 32 H 4.931990 3.972059 1.082604 2.128703 6.074259 + 33 H 6.995021 5.793749 2.138068 1.082463 4.704726 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479159 0.000000 + 23 H 4.288980 2.480308 0.000000 + 24 H 4.952556 4.288531 2.464434 0.000000 + 25 H 4.764597 6.105837 6.074342 4.699577 0.000000 + 26 H 6.873099 8.493686 8.496745 6.897998 2.449245 + 27 H 10.166979 11.444731 10.706819 8.435702 5.894765 + 28 H 12.220031 13.685983 13.091052 10.864656 7.874813 + 29 H 12.467916 14.241982 14.050539 12.048546 8.288592 + 30 H 10.724679 12.702308 12.885448 11.172901 6.912357 + 31 H 8.310144 10.249823 10.456835 8.831092 4.536368 + 32 H 8.507286 9.773570 9.094517 6.871820 4.944427 + 33 H 6.916607 7.788693 6.884856 4.658467 4.304057 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.434793 0.000000 + 28 H 5.904411 2.464000 0.000000 + 29 H 5.953298 4.283555 2.478093 0.000000 + 30 H 4.540945 4.941431 4.284157 2.478152 0.000000 + 31 H 2.342500 4.282336 4.941368 4.283588 2.464060 + 32 H 4.284742 2.331449 4.537073 5.956204 5.911834 + 33 H 4.945664 4.530051 6.911332 8.295411 7.887307 + 31 32 33 + 31 H 0.000000 + 32 H 4.442743 0.000000 + 33 H 5.907768 2.454539 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.304637 -0.961699 0.074000 + 2 6 0 3.552394 -0.344374 0.027939 + 3 6 0 3.757578 0.966308 0.552690 + 4 6 0 5.005401 1.556877 0.516327 + 5 6 0 6.098740 0.877932 -0.023466 + 6 6 0 5.926756 -0.413191 -0.525421 + 7 6 0 4.685833 -1.018047 -0.501092 + 8 6 0 0.940316 -0.704211 0.066117 + 9 6 0 0.393796 0.442343 -0.585752 + 10 6 0 -0.963777 0.673590 -0.600254 + 11 6 0 -1.866670 -0.215027 0.006843 + 12 6 0 -3.322587 0.039907 -0.020295 + 13 6 0 -4.233612 -1.012074 -0.178559 + 14 6 0 -5.600761 -0.771905 -0.205523 + 15 6 0 -6.087773 0.524369 -0.072044 + 16 6 0 -5.194446 1.578823 0.087314 + 17 6 0 -3.827022 1.339833 0.111566 + 18 6 0 -1.340789 -1.358137 0.632195 + 19 6 0 0.014052 -1.601137 0.665060 + 20 1 0 2.920848 1.487310 0.997402 + 21 1 0 5.135667 2.553404 0.920561 + 22 1 0 7.073994 1.346263 -0.044805 + 23 1 0 6.772816 -0.947418 -0.939369 + 24 1 0 4.554162 -2.019170 -0.890855 + 25 1 0 1.063587 1.120853 -1.096206 + 26 1 0 -1.349065 1.541965 -1.120205 + 27 1 0 -3.861178 -2.020656 -0.305088 + 28 1 0 -6.288345 -1.597669 -0.340278 + 29 1 0 -7.153740 0.711098 -0.092015 + 30 1 0 -5.564867 2.589961 0.202254 + 31 1 0 -3.138786 2.162604 0.257842 + 32 1 0 -2.016624 -2.048622 1.120568 + 33 1 0 0.399135 -2.481007 1.164327 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6388003 0.1288750 0.1219028 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1153.1811787787 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1153.1557404144 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28748 LenP2D= 63425. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.99D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999992 0.003698 -0.000885 0.001273 Ang= 0.46 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0524 S= 1.0174 + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(UB3LYP) = -732.650729678 A.U. after 15 cycles + NFock= 15 Conv=0.87D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0571 S= 1.0189 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0571, after 2.0020 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28748 LenP2D= 63425. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000394844 -0.000413975 0.000555826 + 2 6 0.003356089 -0.001592882 0.001789469 + 3 6 -0.001387620 0.001235730 -0.002153068 + 4 6 0.000336710 -0.000054235 0.000081430 + 5 6 -0.000205261 0.000103350 -0.000299201 + 6 6 0.000591430 -0.000104446 0.000411509 + 7 6 -0.001694953 0.000504394 -0.000435371 + 8 6 -0.003356605 0.000883799 0.000924789 + 9 6 0.001884280 0.000101977 -0.001259227 + 10 6 0.000182100 -0.000395215 -0.000424567 + 11 6 -0.002774191 -0.000022912 0.000128492 + 12 6 0.002784580 0.000030809 -0.000360166 + 13 6 -0.000360310 -0.000581602 0.000331065 + 14 6 0.000103780 0.000116125 -0.000110970 + 15 6 0.000165984 -0.000009086 -0.000010576 + 16 6 0.000115051 -0.000115516 0.000079983 + 17 6 -0.000400526 0.000578007 -0.000241240 + 18 6 -0.000117972 0.000383568 0.000395017 + 19 6 0.001393848 -0.000419695 -0.000345371 + 20 1 -0.000875984 0.000243780 0.000451535 + 21 1 -0.000064263 0.000081805 0.000041458 + 22 1 0.000084846 0.000046094 0.000014138 + 23 1 0.000092299 0.000034336 -0.000008923 + 24 1 0.000370611 0.000112920 0.000080628 + 25 1 0.000590235 -0.000607513 0.000516480 + 26 1 0.000615437 0.000132274 0.000109847 + 27 1 -0.000599785 0.000266321 -0.000030047 + 28 1 0.000051887 -0.000056238 -0.000038219 + 29 1 -0.000104781 -0.000001530 0.000012821 + 30 1 0.000051859 0.000061863 0.000027437 + 31 1 -0.000531494 -0.000271070 0.000161744 + 32 1 0.000507168 -0.000236410 -0.000271405 + 33 1 -0.000409606 -0.000034828 -0.000125319 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003356605 RMS 0.000850799 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002557893 RMS 0.000544502 + Search for a local minimum. + Step number 4 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 + DE= -5.77D-04 DEPred=-1.15D-03 R= 5.00D-01 + TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.4270D+00 7.7172D-01 + Trust test= 5.00D-01 RLast= 2.57D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00975 0.01075 0.01582 0.01747 0.01750 + Eigenvalues --- 0.01921 0.01982 0.02036 0.02039 0.02053 + Eigenvalues --- 0.02067 0.02072 0.02078 0.02096 0.02114 + Eigenvalues --- 0.02115 0.02119 0.02121 0.02124 0.02137 + Eigenvalues --- 0.02144 0.02150 0.02150 0.02152 0.02156 + Eigenvalues --- 0.02157 0.02161 0.02172 0.02189 0.02352 + Eigenvalues --- 0.13353 0.15982 0.15992 0.15994 0.15995 + Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16047 0.16057 0.16681 + Eigenvalues --- 0.21999 0.22000 0.22001 0.22004 0.22059 + Eigenvalues --- 0.22998 0.23477 0.23573 0.24040 0.24976 + Eigenvalues --- 0.24999 0.25000 0.26340 0.34801 0.34956 + Eigenvalues --- 0.34969 0.34992 0.35021 0.35051 0.35131 + Eigenvalues --- 0.35135 0.35141 0.35146 0.35160 0.35167 + Eigenvalues --- 0.35177 0.35184 0.35335 0.35573 0.36734 + Eigenvalues --- 0.41377 0.41546 0.41693 0.41899 0.42047 + Eigenvalues --- 0.43596 0.44826 0.45074 0.45087 0.45855 + Eigenvalues --- 0.45991 0.46024 0.46105 0.46231 0.46477 + Eigenvalues --- 0.46743 0.46757 0.49164 + RFO step: Lambda=-2.13286648D-04 EMin= 9.74501705D-03 + Quartic linear search produced a step of -0.30285. + Iteration 1 RMS(Cart)= 0.06915316 RMS(Int)= 0.00135723 + Iteration 2 RMS(Cart)= 0.00270348 RMS(Int)= 0.00000661 + Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000647 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63216 0.00042 -0.00414 0.01300 0.00886 2.64101 + R2 2.62375 0.00016 -0.00396 0.01270 0.00874 2.63249 + R3 2.69599 -0.00256 -0.00239 -0.00278 -0.00516 2.69083 + R4 2.68474 -0.00048 -0.00158 -0.00026 -0.00183 2.68291 + R5 2.60971 0.00032 0.00007 0.00106 0.00114 2.61084 + R6 2.04347 0.00069 0.00001 0.00115 0.00116 2.04462 + R7 2.63732 0.00026 -0.00020 0.00039 0.00019 2.63751 + R8 2.04705 -0.00003 -0.00032 0.00030 -0.00003 2.04703 + R9 2.63787 -0.00009 -0.00012 -0.00034 -0.00046 2.63741 + R10 2.04485 0.00007 -0.00021 0.00050 0.00029 2.04514 + R11 2.60914 0.00050 0.00013 0.00147 0.00160 2.61074 + R12 2.04629 0.00010 -0.00038 0.00068 0.00030 2.04659 + R13 2.04536 -0.00000 -0.00035 0.00035 0.00000 2.04536 + R14 2.69788 -0.00246 -0.00258 -0.00256 -0.00514 2.69274 + R15 2.68659 -0.00046 -0.00173 -0.00022 -0.00195 2.68464 + R16 2.60254 0.00005 0.00011 0.00082 0.00092 2.60346 + R17 2.04367 0.00063 -0.00001 0.00102 0.00100 2.04467 + R18 2.65466 0.00089 -0.00102 0.00219 0.00117 2.65583 + R19 2.04656 -0.00013 -0.00026 0.00007 -0.00019 2.04637 + R20 2.79361 -0.00129 0.00118 -0.00424 -0.00306 2.79056 + R21 2.65526 0.00059 -0.00094 0.00153 0.00059 2.65585 + R22 2.64675 0.00050 -0.00100 0.00173 0.00074 2.64748 + R23 2.64673 0.00048 -0.00098 0.00168 0.00069 2.64742 + R24 2.62359 -0.00020 -0.00025 0.00012 -0.00013 2.62346 + R25 2.04576 -0.00010 -0.00019 0.00009 -0.00010 2.04566 + R26 2.62891 -0.00025 -0.00002 -0.00052 -0.00053 2.62838 + R27 2.04651 -0.00003 -0.00027 0.00025 -0.00002 2.04649 + R28 2.62889 -0.00027 -0.00002 -0.00054 -0.00056 2.62833 + R29 2.04541 0.00011 -0.00026 0.00060 0.00034 2.04575 + R30 2.62363 -0.00019 -0.00025 0.00013 -0.00012 2.62351 + R31 2.04652 -0.00003 -0.00027 0.00024 -0.00002 2.04649 + R32 2.04581 -0.00008 -0.00017 0.00011 -0.00006 2.04575 + R33 2.60187 0.00024 0.00016 0.00126 0.00142 2.60329 + R34 2.04582 -0.00004 -0.00032 0.00039 0.00007 2.04590 + R35 2.04556 -0.00005 -0.00036 0.00024 -0.00013 2.04543 + A1 2.49456 -0.00187 -0.01507 0.00381 -0.01126 2.48330 + A2 2.12216 -0.00234 -0.00431 -0.00097 -0.00531 2.11685 + A3 2.11395 0.00085 0.00232 -0.00105 0.00124 2.11519 + A4 2.04638 0.00150 0.00211 0.00240 0.00450 2.05088 + A5 2.10964 -0.00048 -0.00079 -0.00121 -0.00200 2.10764 + A6 2.07444 -0.00004 -0.00052 0.00169 0.00115 2.07559 + A7 2.09896 0.00052 0.00134 -0.00035 0.00097 2.09993 + A8 2.10599 -0.00009 -0.00036 0.00012 -0.00025 2.10574 + A9 2.08545 0.00000 -0.00006 0.00010 0.00004 2.08549 + A10 2.09170 0.00009 0.00043 -0.00018 0.00024 2.09194 + A11 2.08579 0.00013 0.00046 0.00050 0.00096 2.08675 + A12 2.09803 -0.00000 -0.00035 0.00024 -0.00011 2.09792 + A13 2.09933 -0.00013 -0.00011 -0.00072 -0.00082 2.09851 + A14 2.10551 -0.00035 -0.00039 -0.00059 -0.00099 2.10452 + A15 2.09153 0.00015 0.00036 -0.00016 0.00020 2.09173 + A16 2.08614 0.00020 0.00003 0.00076 0.00078 2.08693 + A17 2.11282 -0.00071 -0.00099 -0.00111 -0.00209 2.11073 + A18 2.06648 0.00075 0.00061 0.00317 0.00378 2.07026 + A19 2.10388 -0.00005 0.00038 -0.00206 -0.00169 2.10219 + A20 2.12668 -0.00216 -0.00444 -0.00031 -0.00478 2.12189 + A21 2.11861 0.00090 0.00228 -0.00083 0.00141 2.12002 + A22 2.03714 0.00128 0.00228 0.00155 0.00382 2.04096 + A23 2.11415 -0.00038 -0.00088 -0.00104 -0.00192 2.11223 + A24 2.07407 -0.00004 -0.00023 0.00170 0.00145 2.07552 + A25 2.09462 0.00043 0.00120 -0.00047 0.00071 2.09533 + A26 2.12093 0.00042 -0.00085 0.00232 0.00147 2.12240 + A27 2.08333 -0.00085 0.00115 -0.00494 -0.00379 2.07953 + A28 2.07834 0.00043 -0.00024 0.00266 0.00242 2.08076 + A29 2.11294 0.00041 -0.00085 0.00184 0.00099 2.11393 + A30 2.05602 -0.00087 0.00145 -0.00342 -0.00197 2.05405 + A31 2.11421 0.00046 -0.00060 0.00160 0.00100 2.11521 + A32 2.10964 0.00062 -0.00055 0.00229 0.00174 2.11139 + A33 2.10951 0.00037 -0.00051 0.00160 0.00108 2.11059 + A34 2.06404 -0.00099 0.00106 -0.00389 -0.00283 2.06121 + A35 2.10922 0.00046 -0.00049 0.00207 0.00158 2.11080 + A36 2.08196 0.00040 -0.00072 0.00304 0.00232 2.08429 + A37 2.09171 -0.00086 0.00125 -0.00517 -0.00393 2.08778 + A38 2.09909 0.00010 -0.00006 0.00016 0.00010 2.09919 + A39 2.08947 -0.00010 -0.00015 -0.00016 -0.00031 2.08916 + A40 2.09459 -0.00000 0.00021 -0.00000 0.00021 2.09480 + A41 2.08571 -0.00014 0.00004 -0.00058 -0.00054 2.08517 + A42 2.09873 0.00007 -0.00002 0.00029 0.00027 2.09900 + A43 2.09874 0.00007 -0.00002 0.00029 0.00026 2.09901 + A44 2.09901 0.00009 -0.00008 0.00016 0.00007 2.09908 + A45 2.09464 -0.00000 0.00022 -0.00003 0.00019 2.09483 + A46 2.08949 -0.00009 -0.00014 -0.00013 -0.00026 2.08923 + A47 2.10930 0.00048 -0.00047 0.00208 0.00162 2.11091 + A48 2.08189 0.00036 -0.00072 0.00290 0.00218 2.08407 + A49 2.09171 -0.00084 0.00122 -0.00505 -0.00382 2.08789 + A50 2.12056 0.00016 -0.00090 0.00161 0.00071 2.12127 + A51 2.07831 0.00052 -0.00032 0.00275 0.00243 2.08074 + A52 2.08398 -0.00068 0.00124 -0.00446 -0.00322 2.08076 + A53 2.11731 -0.00060 -0.00107 -0.00094 -0.00200 2.11531 + A54 2.06616 0.00074 0.00086 0.00311 0.00397 2.07013 + A55 2.09963 -0.00014 0.00023 -0.00219 -0.00197 2.09766 + D1 0.52269 -0.00079 -0.03274 -0.02257 -0.05530 0.46738 + D2 -2.66015 -0.00034 -0.02837 -0.01124 -0.03962 -2.69977 + D3 0.50093 -0.00086 -0.03110 -0.02571 -0.05681 0.44412 + D4 -2.68389 -0.00040 -0.02701 -0.01403 -0.04105 -2.72494 + D5 3.12543 0.00022 0.00195 0.00631 0.00826 3.13368 + D6 0.00208 -0.00010 -0.00221 -0.00119 -0.00340 -0.00132 + D7 0.02355 -0.00021 -0.00227 -0.00454 -0.00681 0.01674 + D8 -3.09980 -0.00053 -0.00642 -0.01203 -0.01847 -3.11826 + D9 -3.12232 -0.00011 -0.00094 -0.00591 -0.00686 -3.12918 + D10 0.02409 -0.00016 -0.00195 -0.00568 -0.00763 0.01646 + D11 -0.02025 0.00024 0.00315 0.00488 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0.00023 0.00178 0.00683 0.00862 3.13430 + D30 0.01239 -0.00009 -0.00296 -0.00066 -0.00363 0.00877 + D31 0.02540 -0.00020 -0.00214 -0.00427 -0.00641 0.01899 + D32 -3.08789 -0.00052 -0.00688 -0.01177 -0.01866 -3.10655 + D33 -3.11784 -0.00015 -0.00088 -0.00716 -0.00805 -3.12589 + D34 0.03820 -0.00017 -0.00249 -0.00577 -0.00826 0.02994 + D35 -0.01735 0.00020 0.00290 0.00391 0.00680 -0.01055 + D36 3.13868 0.00018 0.00129 0.00530 0.00660 -3.13791 + D37 -0.01598 0.00007 0.00005 0.00142 0.00146 -0.01452 + D38 -3.12038 -0.00001 -0.00205 0.00007 -0.00197 -3.12235 + D39 3.09698 0.00039 0.00483 0.00903 0.01385 3.11084 + D40 -0.00742 0.00031 0.00274 0.00769 0.01043 0.00300 + D41 -3.13652 -0.00005 0.00011 -0.00182 -0.00171 -3.13823 + D42 -0.00248 0.00008 0.00139 0.00196 0.00335 0.00087 + D43 -0.03201 0.00001 0.00222 -0.00064 0.00159 -0.03042 + D44 3.10203 0.00013 0.00350 0.00314 0.00664 3.10868 + D45 2.47883 0.00018 -0.02075 -0.00220 -0.02295 2.45589 + D46 -0.66273 0.00018 -0.02078 -0.00192 -0.02270 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0.00008 -0.00123 0.00331 0.00208 0.01593 + D65 0.00117 -0.00000 0.00000 -0.00013 -0.00013 0.00104 + D66 -3.14041 -0.00001 0.00001 -0.00031 -0.00030 -3.14071 + D67 -3.13055 -0.00000 -0.00045 -0.00003 -0.00049 -3.13104 + D68 0.01106 -0.00001 -0.00045 -0.00022 -0.00066 0.01039 + D69 0.00120 -0.00001 0.00003 -0.00040 -0.00037 0.00083 + D70 -3.13053 -0.00002 -0.00047 -0.00040 -0.00087 -3.13141 + D71 -3.14041 -0.00001 0.00002 -0.00021 -0.00019 -3.14060 + D72 0.01104 -0.00001 -0.00048 -0.00022 -0.00070 0.01034 + D73 -0.00235 0.00001 -0.00003 0.00043 0.00040 -0.00195 + D74 -3.11806 0.00008 -0.00177 0.00321 0.00143 -3.11662 + D75 3.12941 0.00002 0.00046 0.00044 0.00090 3.13032 + D76 0.01371 0.00008 -0.00127 0.00321 0.00194 0.01565 + D77 -0.00034 -0.00008 -0.00157 -0.00071 -0.00228 -0.00262 + D78 3.12653 -0.00005 0.00007 -0.00208 -0.00202 3.12452 + D79 -3.11393 0.00003 -0.00250 0.00326 0.00076 -3.11317 + D80 0.01294 0.00006 -0.00086 0.00188 0.00102 0.01397 + Item Value Threshold Converged? + Maximum Force 0.002558 0.000015 NO + RMS Force 0.000545 0.000010 NO + Maximum Displacement 0.266628 0.000060 NO + RMS Displacement 0.070553 0.000040 NO + Predicted change in Energy=-8.313244D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.238244 0.039526 -0.687997 + 2 6 0 3.436582 -0.163764 0.001819 + 3 6 0 3.509416 -1.053325 1.111296 + 4 6 0 4.701987 -1.253180 1.779613 + 5 6 0 5.864283 -0.596120 1.372977 + 6 6 0 5.818926 0.270096 0.279601 + 7 6 0 4.634076 0.486160 -0.397242 + 8 6 0 0.854854 -0.000277 -0.529094 + 9 6 0 0.244851 0.178567 0.746191 + 10 6 0 -1.125030 0.145499 0.888907 + 11 6 0 -1.975864 -0.047595 -0.212891 + 12 6 0 -3.443058 -0.077004 -0.048219 + 13 6 0 -4.286723 0.522656 -0.992362 + 14 6 0 -5.665929 0.495610 -0.836253 + 15 6 0 -6.234624 -0.133410 0.266227 + 16 6 0 -5.410444 -0.734154 1.211905 + 17 6 0 -4.031086 -0.705361 1.057251 + 18 6 0 -1.381851 -0.208525 -1.476393 + 19 6 0 -0.013831 -0.188371 -1.637358 + 20 1 0 2.615141 -1.577612 1.421214 + 21 1 0 4.733199 -1.931834 2.623333 + 22 1 0 6.795173 -0.760191 1.900013 + 23 1 0 6.718618 0.780343 -0.041506 + 24 1 0 4.600829 1.160322 -1.243353 + 25 1 0 0.875204 0.357238 1.607258 + 26 1 0 -1.557151 0.302930 1.869284 + 27 1 0 -3.854382 1.035541 -1.841993 + 28 1 0 -6.298800 0.974698 -1.572961 + 29 1 0 -7.310171 -0.155106 0.387365 + 30 1 0 -5.844023 -1.234601 2.068853 + 31 1 0 -3.400335 -1.196288 1.787381 + 32 1 0 -2.013006 -0.380646 -2.339023 + 33 1 0 0.420897 -0.330302 -2.618403 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.397565 0.000000 + 3 C 2.459199 1.423926 0.000000 + 4 C 3.718900 2.438981 1.381599 0.000000 + 5 C 4.218984 2.821478 2.413071 1.395712 0.000000 + 6 C 3.716274 2.437408 2.788726 2.412044 1.395657 + 7 C 2.454390 1.419732 2.431164 2.787223 2.412139 + 8 C 1.393055 2.640818 3.293401 4.658361 5.391409 + 9 C 2.459643 3.295213 3.508311 4.794155 5.707103 + 10 C 3.716109 4.657347 4.792153 6.058366 7.045199 + 11 C 4.241700 5.417948 5.731776 7.072284 8.017715 + 12 C 5.718399 6.880369 7.115797 8.430073 9.429522 + 13 C 6.549904 7.817225 8.227325 9.572583 10.482815 + 14 C 7.918708 9.164762 9.506793 10.834885 11.790606 + 15 C 8.528185 9.674867 9.823782 11.097463 12.158230 + 16 C 7.919005 8.947599 8.926136 10.141645 11.276723 + 17 C 6.550209 7.561305 7.548719 8.780004 9.901007 + 18 C 3.713244 5.040278 5.597706 6.978966 7.795870 + 19 C 2.454600 3.820060 4.551540 5.920173 6.616691 + 20 H 2.684392 2.165275 1.081968 2.142110 3.394492 + 21 H 4.590857 3.417547 2.134404 1.083240 2.151016 + 22 H 5.301221 3.903716 3.391784 2.153824 1.082239 + 23 H 4.586994 3.415403 3.871727 3.393890 2.150652 + 24 H 2.673278 2.158501 3.411127 3.869566 3.395083 + 25 H 2.688310 3.067497 3.028983 4.155409 5.084751 + 26 H 4.584112 5.351878 5.299440 6.450297 7.492149 + 27 H 6.280433 7.615519 8.204316 9.568998 10.365848 + 28 H 8.633587 9.927421 10.369147 11.714116 12.612955 + 29 H 9.610749 10.753670 10.880916 12.142325 13.218629 + 30 H 8.634041 9.568122 9.404074 10.549993 11.746333 + 31 H 6.280788 7.141272 6.944219 8.102525 9.293281 + 32 H 4.579908 5.935031 6.546323 7.925630 8.710744 + 33 H 2.676937 3.998457 4.896159 6.206608 6.755163 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381546 0.000000 + 8 C 5.036774 3.812679 0.000000 + 9 C 5.594318 4.546135 1.424936 0.000000 + 10 C 6.971750 5.910798 2.439656 1.377692 0.000000 + 11 C 7.816791 6.634017 2.848717 2.429518 1.405404 + 12 C 9.274281 8.104262 4.325411 3.781147 2.510172 + 13 C 10.188513 8.940701 5.188823 4.865812 3.698340 + 14 C 11.541139 10.309361 6.546821 6.127150 4.870166 + 15 C 12.060309 10.906543 7.135191 6.504713 5.154946 + 16 C 11.312668 10.245531 6.543976 5.747374 4.386672 + 17 C 9.928695 8.866808 5.185175 4.377410 3.032731 + 18 C 7.427232 6.151302 2.437948 2.781345 2.405397 + 19 C 6.156783 4.857562 1.420648 2.425462 2.779972 + 20 H 3.870600 3.412043 3.064360 3.026235 4.152270 + 21 H 3.394168 3.870451 5.358197 5.303087 6.453092 + 22 H 2.154132 3.391329 6.462617 6.717089 8.035685 + 23 H 1.083009 2.135043 5.935557 6.549219 7.924110 + 24 H 2.143746 1.082360 3.986162 4.888423 6.193696 + 25 H 5.119634 4.261896 2.166156 1.081991 2.135837 + 26 H 7.545507 6.595604 3.414955 2.126973 1.082890 + 27 H 9.932771 8.628038 4.997352 4.923090 3.962240 + 28 H 12.278751 11.006760 7.294861 6.987965 5.789323 + 29 H 13.136422 11.987153 8.217755 7.570894 6.212718 + 30 H 11.894953 10.901064 7.290257 6.389121 5.056268 + 31 H 9.456133 8.494407 4.990304 4.032577 2.790100 + 32 H 8.283707 6.978937 3.412498 3.863830 3.388932 + 33 H 6.156104 4.832292 2.159270 3.407409 3.862318 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.476700 0.000000 + 13 C 2.504562 1.400989 0.000000 + 14 C 3.781566 2.426941 1.388277 0.000000 + 15 C 4.286485 2.809786 2.410143 1.390878 0.000000 + 16 C 3.781237 2.427008 2.775088 2.402612 1.390853 + 17 C 2.503968 1.400954 2.402976 2.774961 2.410068 + 18 C 1.405414 2.511087 3.034336 4.388498 5.156721 + 19 C 2.428682 3.781186 4.379404 5.749419 6.505761 + 20 H 5.107698 6.411929 7.607378 8.830093 9.040910 + 21 H 7.523699 8.799362 10.022812 11.225110 11.361489 + 22 H 9.050041 10.444316 11.524753 12.819644 13.146776 + 23 H 8.735495 10.197782 11.049346 12.413288 12.989077 + 24 H 6.765634 8.225780 8.913933 10.296306 11.016334 + 25 H 3.406673 4.645058 5.781944 6.984005 7.251811 + 26 H 2.152589 2.716213 3.960790 4.923324 4.963763 + 27 H 2.712193 2.150482 1.082517 2.141201 3.387711 + 28 H 4.645714 3.403848 2.142404 1.082954 2.148170 + 29 H 5.369050 3.892350 3.391791 2.150396 1.082564 + 30 H 4.645212 3.403918 3.858002 3.385999 2.148174 + 31 H 2.711033 2.150360 3.386359 3.857318 3.387745 + 32 H 2.152380 2.717542 2.792712 4.045985 4.966942 + 33 H 3.407474 4.647597 5.053042 6.395908 7.256433 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388300 0.000000 + 18 C 4.871632 3.699277 0.000000 + 19 C 6.126958 4.864826 1.377604 0.000000 + 20 H 8.072500 6.713093 5.123131 4.265718 0.000000 + 21 H 10.311162 8.987188 7.561176 6.612673 2.461043 + 22 H 12.225026 10.859150 8.863868 7.694316 4.286035 + 23 H 12.287347 10.907370 8.285792 6.986488 4.953588 + 24 H 10.480598 9.125980 6.141703 4.823826 4.305713 + 25 H 6.391934 5.050080 3.863067 3.408168 2.608762 + 26 H 4.044201 2.792204 3.389081 3.862609 4.598394 + 27 H 3.857388 3.386382 2.791913 4.036046 7.702715 + 28 H 3.385976 3.857868 5.058234 6.392004 9.743599 + 29 H 2.150378 3.391744 6.214614 7.572132 10.079890 + 30 H 1.082958 2.142469 5.790733 6.987256 8.490851 + 31 H 2.141327 1.082564 3.962597 4.920685 6.038662 + 32 H 4.927134 3.963933 1.082642 2.127441 6.082093 + 33 H 6.988483 5.785435 2.137502 1.082397 4.763297 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479451 0.000000 + 23 H 4.289424 2.479637 0.000000 + 24 H 4.952798 4.287687 2.464518 0.000000 + 25 H 4.599607 6.031615 6.086290 4.759329 0.000000 + 26 H 6.717981 8.419767 8.506902 6.953010 2.447030 + 27 H 10.123784 11.429798 10.728244 8.477296 5.892912 + 28 H 12.155732 13.657361 13.108635 10.906192 7.871556 + 29 H 12.377361 14.199118 14.066482 12.093863 8.291622 + 30 H 10.614670 12.649224 12.897038 11.216118 6.920624 + 31 H 8.209398 10.205452 10.471156 8.874547 4.552595 + 32 H 8.517185 9.782509 9.103172 6.878800 4.945641 + 33 H 6.973999 7.825106 6.894579 4.645919 4.305267 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.425784 0.000000 + 28 H 5.897759 2.459931 0.000000 + 29 H 5.958450 4.281373 2.478347 0.000000 + 30 H 4.558630 4.940337 4.283764 2.478366 0.000000 + 31 H 2.377329 4.284808 4.940262 4.281463 2.460144 + 32 H 4.287765 2.375562 4.559807 5.961880 5.902144 + 33 H 4.944997 4.554816 6.924616 8.296670 7.876380 + 31 32 33 + 31 H 0.000000 + 32 H 4.429127 0.000000 + 33 H 5.895989 2.450402 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.309867 -0.987974 0.097247 + 2 6 0 3.554352 -0.354595 0.040010 + 3 6 0 3.719677 0.991442 0.474080 + 4 6 0 4.956954 1.603960 0.421323 + 5 6 0 6.074371 0.911346 -0.047374 + 6 6 0 5.938061 -0.413239 -0.465409 + 7 6 0 4.707543 -1.040009 -0.424745 + 8 6 0 0.940809 -0.731235 0.078143 + 9 6 0 0.408971 0.434867 -0.544591 + 10 6 0 -0.947808 0.673200 -0.564203 + 11 6 0 -1.861999 -0.226396 0.010378 + 12 6 0 -3.314557 0.037737 -0.020463 + 13 6 0 -4.231205 -0.998206 -0.242607 + 14 6 0 -5.596584 -0.748905 -0.272627 + 15 6 0 -6.078191 0.541504 -0.079128 + 16 6 0 -5.180857 1.580595 0.143486 + 17 6 0 -3.815277 1.332016 0.171355 + 18 6 0 -1.345807 -1.386816 0.612176 + 19 6 0 0.008273 -1.637419 0.650373 + 20 1 0 2.860209 1.528280 0.853256 + 21 1 0 5.058614 2.630002 0.753457 + 22 1 0 7.040698 1.397338 -0.082937 + 23 1 0 6.802570 -0.955864 -0.827475 + 24 1 0 4.603814 -2.066537 -0.751828 + 25 1 0 1.088231 1.130370 -1.019550 + 26 1 0 -1.320419 1.560013 -1.061571 + 27 1 0 -3.866663 -2.002292 -0.417994 + 28 1 0 -6.286741 -1.562966 -0.456412 + 29 1 0 -7.142977 0.735573 -0.101759 + 30 1 0 -5.546477 2.587147 0.304642 + 31 1 0 -3.127361 2.144316 0.368550 + 32 1 0 -2.026129 -2.086056 1.081576 + 33 1 0 0.383059 -2.530562 1.133503 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6262013 0.1295493 0.1221309 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1153.8177522582 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1153.7921175952 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28773 LenP2D= 63484. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.97D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000344 0.000353 -0.000374 Ang= -0.07 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0573 S= 1.0190 + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(UB3LYP) = -732.650881847 A.U. after 15 cycles + NFock= 15 Conv=0.56D-08 -V/T= 2.0053 + = 0.0000 = 0.0000 = 1.0000 = 2.0542 S= 1.0180 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0542, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28773 LenP2D= 63484. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000289622 -0.000160720 0.000129891 + 2 6 0.000034755 -0.000049935 0.000684815 + 3 6 -0.000550966 0.000604704 -0.000913678 + 4 6 0.000299548 -0.000020242 0.000082007 + 5 6 -0.000199019 0.000006410 -0.000006575 + 6 6 0.000097240 -0.000121614 0.000198380 + 7 6 -0.001023714 -0.000036526 -0.000328531 + 8 6 0.000221668 -0.000131660 0.000508767 + 9 6 0.000765236 -0.000117934 -0.000683436 + 10 6 -0.000147979 -0.000392530 -0.000211287 + 11 6 -0.000810072 -0.000076962 0.000160129 + 12 6 0.000892233 0.000077038 -0.000107664 + 13 6 -0.000021281 -0.000478457 0.000008619 + 14 6 0.000045077 0.000036917 -0.000029880 + 15 6 -0.000140893 0.000002469 0.000014767 + 16 6 0.000066986 -0.000046313 0.000022752 + 17 6 -0.000080369 0.000453911 0.000019792 + 18 6 -0.000044704 0.000433822 0.000313398 + 19 6 0.000878642 0.000042121 0.000120555 + 20 1 -0.000104735 -0.000042451 -0.000028699 + 21 1 0.000018186 0.000012520 -0.000016796 + 22 1 -0.000007748 -0.000027290 -0.000020195 + 23 1 -0.000038997 -0.000013624 0.000002706 + 24 1 0.000065366 -0.000028767 0.000039334 + 25 1 0.000070286 0.000020326 0.000064740 + 26 1 0.000050072 0.000068599 0.000056118 + 27 1 -0.000048026 0.000086852 -0.000047906 + 28 1 0.000061816 -0.000019082 -0.000029107 + 29 1 0.000005399 -0.000001193 -0.000001242 + 30 1 0.000063058 0.000020228 0.000014827 + 31 1 -0.000060800 -0.000095749 0.000049911 + 32 1 0.000054691 -0.000039880 -0.000073828 + 33 1 -0.000121336 0.000035011 0.000007315 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001023714 RMS 0.000288364 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001663957 RMS 0.000281816 + Search for a local minimum. + Step number 5 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 + DE= -1.52D-04 DEPred=-8.31D-05 R= 1.83D+00 + TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.4270D+00 3.6761D-01 + Trust test= 1.83D+00 RLast= 1.23D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 1 1 0 + Eigenvalues --- 0.00974 0.01075 0.01291 0.01746 0.01751 + Eigenvalues --- 0.01920 0.01994 0.02036 0.02039 0.02058 + Eigenvalues --- 0.02067 0.02073 0.02078 0.02095 0.02114 + Eigenvalues --- 0.02115 0.02118 0.02121 0.02123 0.02137 + Eigenvalues --- 0.02144 0.02150 0.02150 0.02151 0.02156 + Eigenvalues --- 0.02156 0.02160 0.02172 0.02189 0.02332 + Eigenvalues --- 0.12885 0.15911 0.15993 0.15994 0.15995 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16004 0.16046 0.16123 0.16444 + Eigenvalues --- 0.21996 0.22000 0.22000 0.22005 0.22063 + Eigenvalues --- 0.22822 0.23283 0.23498 0.24042 0.24990 + Eigenvalues --- 0.24999 0.25005 0.26501 0.34764 0.34968 + Eigenvalues --- 0.34985 0.34994 0.35023 0.35058 0.35130 + Eigenvalues --- 0.35136 0.35141 0.35147 0.35160 0.35167 + Eigenvalues --- 0.35177 0.35184 0.35244 0.35798 0.38715 + Eigenvalues --- 0.41385 0.41539 0.41779 0.41911 0.42035 + Eigenvalues --- 0.42585 0.44972 0.45087 0.45294 0.45909 + Eigenvalues --- 0.45968 0.46028 0.46037 0.46236 0.46407 + Eigenvalues --- 0.46757 0.47092 0.49130 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 + RFO step: Lambda=-8.39508931D-05. + DidBck=T Rises=F RFO-DIIS coefs: 0.73151 0.26849 + Iteration 1 RMS(Cart)= 0.02405246 RMS(Int)= 0.00016187 + Iteration 2 RMS(Cart)= 0.00027422 RMS(Int)= 0.00000292 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000292 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.64101 -0.00140 -0.00238 0.00021 -0.00217 2.63885 + R2 2.63249 -0.00166 -0.00235 -0.00052 -0.00287 2.62963 + R3 2.69083 -0.00103 0.00139 -0.00385 -0.00247 2.68836 + R4 2.68291 -0.00082 0.00049 -0.00216 -0.00167 2.68123 + R5 2.61084 0.00014 -0.00030 0.00065 0.00034 2.61119 + R6 2.04462 0.00010 -0.00031 0.00066 0.00035 2.04497 + R7 2.63751 -0.00018 -0.00005 -0.00022 -0.00027 2.63725 + R8 2.04703 -0.00002 0.00001 -0.00007 -0.00006 2.04697 + R9 2.63741 -0.00003 0.00012 -0.00020 -0.00008 2.63733 + R10 2.04514 -0.00001 -0.00008 0.00007 -0.00001 2.04513 + R11 2.61074 0.00014 -0.00043 0.00086 0.00043 2.61118 + R12 2.04659 -0.00004 -0.00008 0.00002 -0.00006 2.04653 + R13 2.04536 -0.00005 -0.00000 -0.00014 -0.00014 2.04522 + R14 2.69274 -0.00093 0.00138 -0.00360 -0.00222 2.69052 + R15 2.68464 -0.00071 0.00052 -0.00196 -0.00144 2.68320 + R16 2.60346 0.00007 -0.00025 0.00038 0.00013 2.60359 + R17 2.04467 0.00010 -0.00027 0.00059 0.00032 2.04499 + R18 2.65583 -0.00014 -0.00031 0.00029 -0.00003 2.65580 + R19 2.04637 0.00004 0.00005 0.00000 0.00006 2.04642 + R20 2.79056 -0.00079 0.00082 -0.00329 -0.00247 2.78809 + R21 2.65585 -0.00005 -0.00016 0.00023 0.00008 2.65592 + R22 2.64748 -0.00008 -0.00020 0.00016 -0.00004 2.64744 + R23 2.64742 -0.00003 -0.00019 0.00025 0.00006 2.64748 + R24 2.62346 -0.00005 0.00003 -0.00019 -0.00015 2.62331 + R25 2.04566 0.00006 0.00003 0.00009 0.00011 2.04577 + R26 2.62838 0.00003 0.00014 -0.00016 -0.00002 2.62836 + R27 2.04649 -0.00002 0.00001 -0.00008 -0.00008 2.04641 + R28 2.62833 0.00004 0.00015 -0.00017 -0.00001 2.62832 + R29 2.04575 -0.00001 -0.00009 0.00012 0.00003 2.04578 + R30 2.62351 -0.00006 0.00003 -0.00020 -0.00017 2.62334 + R31 2.04649 -0.00002 0.00001 -0.00008 -0.00007 2.04642 + R32 2.04575 0.00004 0.00002 0.00005 0.00007 2.04582 + R33 2.60329 0.00007 -0.00038 0.00059 0.00021 2.60351 + R34 2.04590 0.00003 -0.00002 0.00010 0.00008 2.04597 + R35 2.04543 -0.00006 0.00003 -0.00022 -0.00018 2.04525 + A1 2.48330 -0.00154 0.00302 -0.00784 -0.00482 2.47849 + A2 2.11685 -0.00061 0.00143 -0.00378 -0.00235 2.11450 + A3 2.11519 -0.00002 -0.00033 0.00030 -0.00002 2.11517 + A4 2.05088 0.00063 -0.00121 0.00355 0.00235 2.05323 + A5 2.10764 -0.00011 0.00054 -0.00125 -0.00071 2.10693 + A6 2.07559 -0.00000 -0.00031 0.00040 0.00010 2.07569 + A7 2.09993 0.00011 -0.00026 0.00087 0.00062 2.10055 + A8 2.10574 -0.00016 0.00007 -0.00055 -0.00049 2.10525 + A9 2.08549 0.00010 -0.00001 0.00036 0.00035 2.08584 + A10 2.09194 0.00006 -0.00006 0.00020 0.00014 2.09208 + A11 2.08675 -0.00001 -0.00026 0.00057 0.00031 2.08706 + A12 2.09792 -0.00000 0.00003 -0.00017 -0.00014 2.09778 + A13 2.09851 0.00001 0.00022 -0.00040 -0.00017 2.09833 + A14 2.10452 -0.00002 0.00026 -0.00024 0.00003 2.10455 + A15 2.09173 0.00002 -0.00005 0.00005 -0.00000 2.09173 + A16 2.08693 -0.00000 -0.00021 0.00019 -0.00003 2.08690 + A17 2.11073 -0.00033 0.00056 -0.00205 -0.00149 2.10924 + A18 2.07026 0.00023 -0.00102 0.00239 0.00138 2.07164 + A19 2.10219 0.00010 0.00045 -0.00034 0.00011 2.10230 + A20 2.12189 -0.00052 0.00128 -0.00321 -0.00191 2.11998 + A21 2.12002 0.00004 -0.00038 0.00060 0.00024 2.12026 + A22 2.04096 0.00047 -0.00103 0.00270 0.00168 2.04264 + A23 2.11223 -0.00007 0.00052 -0.00105 -0.00054 2.11169 + A24 2.07552 0.00002 -0.00039 0.00063 0.00025 2.07577 + A25 2.09533 0.00005 -0.00019 0.00047 0.00028 2.09561 + A26 2.12240 -0.00004 -0.00040 0.00062 0.00023 2.12263 + A27 2.07953 -0.00005 0.00102 -0.00202 -0.00100 2.07853 + A28 2.08076 0.00010 -0.00065 0.00140 0.00075 2.08152 + A29 2.11393 0.00014 -0.00027 0.00086 0.00059 2.11452 + A30 2.05405 -0.00017 0.00053 -0.00133 -0.00081 2.05325 + A31 2.11521 0.00004 -0.00027 0.00048 0.00021 2.11542 + A32 2.11139 0.00001 -0.00047 0.00080 0.00033 2.11171 + A33 2.11059 0.00013 -0.00029 0.00095 0.00066 2.11125 + A34 2.06121 -0.00013 0.00076 -0.00175 -0.00099 2.06022 + A35 2.11080 0.00010 -0.00042 0.00104 0.00061 2.11142 + A36 2.08429 0.00003 -0.00062 0.00123 0.00061 2.08489 + A37 2.08778 -0.00013 0.00105 -0.00230 -0.00125 2.08654 + A38 2.09919 0.00003 -0.00003 0.00018 0.00015 2.09934 + A39 2.08916 -0.00008 0.00008 -0.00053 -0.00044 2.08872 + A40 2.09480 0.00005 -0.00006 0.00035 0.00029 2.09509 + A41 2.08517 -0.00012 0.00014 -0.00067 -0.00053 2.08465 + A42 2.09900 0.00006 -0.00007 0.00034 0.00027 2.09927 + A43 2.09901 0.00006 -0.00007 0.00033 0.00026 2.09927 + A44 2.09908 0.00002 -0.00002 0.00017 0.00015 2.09923 + A45 2.09483 0.00005 -0.00005 0.00033 0.00028 2.09512 + A46 2.08923 -0.00007 0.00007 -0.00050 -0.00043 2.08880 + A47 2.11091 0.00010 -0.00043 0.00104 0.00061 2.11152 + A48 2.08407 0.00005 -0.00059 0.00130 0.00071 2.08478 + A49 2.08789 -0.00015 0.00103 -0.00237 -0.00135 2.08654 + A50 2.12127 0.00009 -0.00019 0.00089 0.00070 2.12197 + A51 2.08074 0.00005 -0.00065 0.00122 0.00057 2.08131 + A52 2.08076 -0.00014 0.00086 -0.00214 -0.00128 2.07949 + A53 2.11531 -0.00027 0.00054 -0.00178 -0.00125 2.11406 + A54 2.07013 0.00024 -0.00107 0.00259 0.00152 2.07165 + A55 2.09766 0.00003 0.00053 -0.00080 -0.00028 2.09738 + D1 0.46738 0.00006 0.01485 -0.00789 0.00695 0.47434 + D2 -2.69977 0.00003 0.01064 -0.00438 0.00626 -2.69351 + D3 0.44412 0.00002 0.01525 -0.01255 0.00270 0.44682 + D4 -2.72494 0.00000 0.01102 -0.00821 0.00282 -2.72213 + D5 3.13368 -0.00003 -0.00222 0.00139 -0.00082 3.13286 + D6 -0.00132 -0.00001 0.00091 -0.00157 -0.00065 -0.00197 + D7 0.01674 0.00001 0.00183 -0.00195 -0.00012 0.01662 + D8 -3.11826 0.00003 0.00496 -0.00491 0.00005 -3.11821 + D9 -3.12918 0.00003 0.00184 -0.00142 0.00043 -3.12875 + D10 0.01646 0.00002 0.00205 -0.00171 0.00035 0.01681 + D11 -0.01221 -0.00002 -0.00216 0.00186 -0.00030 -0.01251 + D12 3.13343 -0.00002 -0.00195 0.00157 -0.00039 3.13304 + D13 -0.01052 0.00001 -0.00024 0.00062 0.00038 -0.01014 + D14 3.13768 0.00001 0.00084 -0.00072 0.00012 3.13780 + D15 3.12440 -0.00001 -0.00341 0.00361 0.00021 3.12460 + D16 -0.01060 -0.00001 -0.00233 0.00227 -0.00005 -0.01065 + D17 -0.00079 -0.00001 -0.00111 0.00093 -0.00018 -0.00097 + D18 -3.13854 0.00001 0.00027 0.00014 0.00041 -3.13814 + D19 3.13418 -0.00001 -0.00219 0.00227 0.00008 3.13426 + D20 -0.00358 0.00001 -0.00082 0.00148 0.00067 -0.00291 + D21 0.00537 -0.00000 0.00078 -0.00103 -0.00025 0.00512 + D22 -3.13879 0.00001 0.00117 -0.00088 0.00029 -3.13850 + D23 -3.14006 -0.00002 -0.00060 -0.00024 -0.00084 -3.14090 + D24 -0.00103 -0.00001 -0.00021 -0.00009 -0.00030 -0.00133 + D25 0.00140 0.00001 0.00090 -0.00042 0.00048 0.00188 + D26 3.13888 0.00002 0.00068 -0.00012 0.00057 3.13944 + D27 -3.13764 -0.00000 0.00051 -0.00056 -0.00006 -3.13769 + D28 -0.00016 0.00000 0.00029 -0.00026 0.00003 -0.00013 + D29 3.13430 -0.00003 -0.00231 0.00188 -0.00042 3.13388 + D30 0.00877 0.00000 0.00097 -0.00107 -0.00009 0.00868 + D31 0.01899 -0.00001 0.00172 -0.00224 -0.00052 0.01847 + D32 -3.10655 0.00002 0.00501 -0.00519 -0.00018 -3.10673 + D33 -3.12589 0.00002 0.00216 -0.00256 -0.00039 -3.12627 + D34 0.02994 0.00001 0.00222 -0.00265 -0.00042 0.02952 + D35 -0.01055 -0.00001 -0.00183 0.00150 -0.00033 -0.01087 + D36 -3.13791 -0.00002 -0.00177 0.00141 -0.00036 -3.13827 + D37 -0.01452 0.00002 -0.00039 0.00142 0.00103 -0.01349 + D38 -3.12235 0.00004 0.00053 0.00131 0.00184 -3.12051 + D39 3.11084 -0.00000 -0.00372 0.00441 0.00069 3.11153 + D40 0.00300 0.00001 -0.00280 0.00430 0.00150 0.00450 + D41 -3.13823 0.00001 0.00046 -0.00010 0.00036 -3.13787 + D42 0.00087 -0.00002 -0.00090 0.00025 -0.00065 0.00022 + D43 -0.03042 -0.00001 -0.00043 -0.00005 -0.00048 -0.03090 + D44 3.10868 -0.00004 -0.00178 0.00029 -0.00149 3.10719 + D45 2.45589 0.00038 0.00616 0.02602 0.03218 2.48807 + D46 -0.68543 0.00036 0.00609 0.02555 0.03165 -0.65379 + D47 -0.68313 0.00040 0.00756 0.02567 0.03323 -0.64990 + D48 2.45874 0.00039 0.00750 0.02520 0.03270 2.49144 + D49 0.00771 -0.00000 0.00079 -0.00099 -0.00020 0.00751 + D50 3.11826 0.00000 0.00163 -0.00228 -0.00065 3.11761 + D51 -3.13637 -0.00003 -0.00057 -0.00065 -0.00121 -3.13759 + D52 -0.02582 -0.00003 0.00027 -0.00194 -0.00166 -0.02749 + D53 -3.14060 -0.00001 0.00008 -0.00064 -0.00056 -3.14115 + D54 -0.02620 -0.00003 0.00041 -0.00203 -0.00162 -0.02782 + D55 0.00073 -0.00000 0.00015 -0.00019 -0.00004 0.00069 + D56 3.11513 -0.00001 0.00048 -0.00158 -0.00110 3.11403 + D57 -3.14070 0.00000 0.00005 0.00010 0.00014 -3.14055 + D58 -0.02597 -0.00002 0.00035 -0.00153 -0.00118 -0.02715 + D59 0.00116 -0.00001 -0.00002 -0.00036 -0.00037 0.00079 + D60 3.11589 -0.00003 0.00028 -0.00198 -0.00170 3.11419 + D61 -0.00184 0.00001 -0.00016 0.00053 0.00037 -0.00147 + D62 3.13028 0.00001 -0.00026 0.00073 0.00047 3.13075 + D63 -3.11618 0.00002 -0.00046 0.00187 0.00141 -3.11478 + D64 0.01593 0.00002 -0.00056 0.00207 0.00151 0.01744 + D65 0.00104 -0.00001 0.00003 -0.00032 -0.00029 0.00075 + D66 -3.14071 -0.00000 0.00008 -0.00024 -0.00016 -3.14087 + D67 -3.13104 -0.00001 0.00013 -0.00052 -0.00039 -3.13143 + D68 0.01039 -0.00001 0.00018 -0.00044 -0.00026 0.01013 + D69 0.00083 -0.00000 0.00010 -0.00022 -0.00012 0.00071 + D70 -3.13141 -0.00000 0.00023 -0.00036 -0.00012 -3.13153 + D71 -3.14060 -0.00001 0.00005 -0.00030 -0.00025 -3.14085 + D72 0.01034 -0.00001 0.00019 -0.00044 -0.00025 0.01009 + D73 -0.00195 0.00001 -0.00011 0.00056 0.00045 -0.00150 + D74 -3.11662 0.00003 -0.00039 0.00213 0.00175 -3.11487 + D75 3.13032 0.00001 -0.00024 0.00070 0.00046 3.13078 + D76 0.01565 0.00003 -0.00052 0.00228 0.00175 0.01740 + D77 -0.00262 0.00002 0.00061 0.00007 0.00068 -0.00194 + D78 3.12452 0.00003 0.00054 0.00019 0.00073 3.12525 + D79 -3.11317 0.00001 -0.00020 0.00130 0.00110 -3.11207 + D80 0.01397 0.00002 -0.00027 0.00142 0.00115 0.01511 + Item Value Threshold Converged? + Maximum Force 0.001664 0.000015 NO + RMS Force 0.000282 0.000010 NO + Maximum Displacement 0.100705 0.000060 NO + RMS Displacement 0.024085 0.000040 NO + Predicted change in Energy=-4.216290D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.238757 0.051625 -0.693297 + 2 6 0 3.433386 -0.158212 -0.001331 + 3 6 0 3.500466 -1.064525 1.093175 + 4 6 0 4.689753 -1.273018 1.765068 + 5 6 0 5.852613 -0.607078 1.375323 + 6 6 0 5.811618 0.276417 0.295739 + 7 6 0 4.630044 0.500761 -0.384595 + 8 6 0 0.857037 0.008592 -0.533998 + 9 6 0 0.250507 0.177821 0.742944 + 10 6 0 -1.119131 0.142403 0.888059 + 11 6 0 -1.972091 -0.044995 -0.213060 + 12 6 0 -3.437716 -0.076588 -0.046534 + 13 6 0 -4.285127 0.494253 -1.005047 + 14 6 0 -5.664068 0.464780 -0.847748 + 15 6 0 -6.229663 -0.137747 0.270991 + 16 6 0 -5.401986 -0.709741 1.231317 + 17 6 0 -4.022963 -0.678755 1.074914 + 18 6 0 -1.379584 -0.196830 -1.478439 + 19 6 0 -0.011836 -0.173240 -1.642185 + 20 1 0 2.604914 -1.595047 1.389131 + 21 1 0 4.717784 -1.964919 2.598031 + 22 1 0 6.781057 -0.777998 1.904482 + 23 1 0 6.712074 0.793317 -0.012211 + 24 1 0 4.600194 1.187857 -1.220269 + 25 1 0 0.882678 0.351386 1.603936 + 26 1 0 -1.548609 0.294355 1.870492 + 27 1 0 -3.856615 0.988202 -1.867810 + 28 1 0 -6.298994 0.921407 -1.596790 + 29 1 0 -7.305057 -0.161284 0.393261 + 30 1 0 -5.832288 -1.189635 2.101523 + 31 1 0 -3.390733 -1.149371 1.817095 + 32 1 0 -2.011161 -0.365117 -2.341569 + 33 1 0 0.420714 -0.307558 -2.625157 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396419 0.000000 + 3 C 2.455439 1.422620 0.000000 + 4 C 3.715592 2.437503 1.381780 0.000000 + 5 C 4.215807 2.819454 2.412770 1.395571 0.000000 + 6 C 3.714035 2.435804 2.788450 2.412106 1.395617 + 7 C 2.452605 1.418847 2.431023 2.787635 2.412322 + 8 C 1.391538 2.636120 3.284355 4.649511 5.383339 + 9 C 2.455982 3.285967 3.496901 4.780855 5.692061 + 10 C 3.712727 4.648311 4.779061 6.042823 7.028824 + 11 C 4.239246 5.410807 5.717917 7.056997 8.004055 + 12 C 5.714638 6.871735 7.100234 8.412438 9.413464 + 13 C 6.546310 7.810800 8.212660 9.557472 10.471526 + 14 C 7.915124 9.157958 9.491819 10.818889 11.778152 + 15 C 8.525248 9.666907 9.808685 11.079475 12.141714 + 16 C 7.916109 8.937976 8.910590 10.121531 11.255988 + 17 C 6.547455 7.551583 7.533335 8.760188 9.880404 + 18 C 3.710872 5.034681 5.583993 6.965298 7.785687 + 19 C 2.452779 3.816042 4.540137 5.909639 6.609488 + 20 H 2.679945 2.164312 1.082153 2.142798 3.394674 + 21 H 4.587468 3.416219 2.134752 1.083208 2.150949 + 22 H 5.298039 3.901688 3.391548 2.153609 1.082235 + 23 H 4.585254 3.413990 3.871419 3.393854 2.150589 + 24 H 2.673033 2.158507 3.410960 3.869905 3.395209 + 25 H 2.684415 3.056580 3.019684 4.142278 5.066672 + 26 H 4.579964 5.341237 5.286202 6.433113 7.472339 + 27 H 6.277756 7.611972 8.191932 9.557789 10.360112 + 28 H 8.629369 9.921203 10.354189 11.699152 12.602827 + 29 H 9.607826 10.745690 10.865774 12.124079 13.201797 + 30 H 8.630963 9.557120 9.387903 10.527750 11.721930 + 31 H 6.279779 7.131456 6.929638 8.081600 9.269772 + 32 H 4.577366 5.929807 6.531819 7.911448 8.701308 + 33 H 2.677009 3.997868 4.887111 6.199265 6.752708 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381775 0.000000 + 8 C 5.030712 3.807904 0.000000 + 9 C 5.579934 4.533870 1.423762 0.000000 + 10 C 6.957304 5.899245 2.438317 1.377760 0.000000 + 11 C 7.806940 6.626875 2.847778 2.429719 1.405390 + 12 C 9.262394 8.095454 4.323168 3.780343 2.509433 + 13 C 10.182522 8.936738 5.186483 4.871096 3.705560 + 14 C 11.534054 10.304589 6.544567 6.131464 4.875797 + 15 C 12.048427 10.898199 7.133775 6.504993 5.155268 + 16 C 11.295695 10.233187 6.542760 5.742557 4.380276 + 17 C 9.911531 8.854149 5.184153 4.371095 3.023483 + 18 C 7.421930 6.148069 2.436522 2.780666 2.404834 + 19 C 6.153889 4.856219 1.419888 2.425059 2.779904 + 20 H 3.870507 3.411696 3.053713 3.017259 4.139846 + 21 H 3.394202 3.870831 5.348806 5.290486 6.436955 + 22 H 2.153987 3.391454 6.454373 6.701555 8.018306 + 23 H 1.082978 2.135207 5.930389 6.534596 7.909612 + 24 H 2.143957 1.082286 3.984076 4.877925 6.184554 + 25 H 5.100141 4.244917 2.165393 1.082161 2.136211 + 26 H 7.526826 6.580560 3.413263 2.126444 1.082920 + 27 H 9.932890 8.629073 4.995718 4.933681 3.975425 + 28 H 12.274550 11.004100 7.291881 6.994515 5.797611 + 29 H 13.124338 11.978731 8.216352 7.571250 6.213109 + 30 H 11.873951 10.885707 7.288950 6.380915 5.045857 + 31 H 9.435606 8.479578 4.991199 4.021675 2.773439 + 32 H 8.280267 6.977471 3.410796 3.863178 3.388773 + 33 H 6.159099 4.836523 2.159461 3.407149 3.862159 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475393 0.000000 + 13 C 2.503630 1.400968 0.000000 + 14 C 3.780660 2.427275 1.388196 0.000000 + 15 C 4.286004 2.810611 2.410170 1.390869 0.000000 + 16 C 3.780515 2.427374 2.774581 2.402228 1.390846 + 17 C 2.503318 1.400987 2.402272 2.774442 2.410084 + 18 C 1.405455 2.510123 3.023885 4.380902 5.156284 + 19 C 2.429289 3.780489 4.371786 5.743337 6.505604 + 20 H 5.091037 6.393766 7.587486 8.810368 9.023509 + 21 H 7.506182 8.779049 10.004104 11.205341 11.340206 + 22 H 9.035424 10.426973 11.512794 12.806264 13.128483 + 23 H 8.726846 10.187058 11.045977 12.408664 12.978276 + 24 H 6.762346 8.220978 8.914950 10.296440 11.012125 + 25 H 3.407096 4.644677 5.790805 6.991674 7.252682 + 26 H 2.153064 2.716857 3.974571 4.935066 4.965620 + 27 H 2.712401 2.150883 1.082576 2.140417 3.387270 + 28 H 4.644429 3.403850 2.142027 1.082913 2.148306 + 29 H 5.368582 3.893189 3.391897 2.150559 1.082578 + 30 H 4.644203 3.403968 3.857455 3.385792 2.148307 + 31 H 2.711775 2.150857 3.386137 3.856802 3.387233 + 32 H 2.152801 2.717626 2.774118 4.032860 4.967185 + 33 H 3.407737 4.646518 5.041092 6.385943 7.255621 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388210 0.000000 + 18 C 4.877046 3.706658 0.000000 + 19 C 6.131768 4.871069 1.377717 0.000000 + 20 H 8.057241 6.698290 5.104331 4.249447 0.000000 + 21 H 10.288495 8.965197 7.544643 6.599913 2.462206 + 22 H 12.201818 10.836276 8.853134 7.686871 4.286412 + 23 H 12.270127 10.889897 8.282822 6.985844 4.953464 + 24 H 10.471617 9.116520 6.143431 4.827154 4.305190 + 25 H 6.384501 5.040473 3.862565 3.407740 2.607842 + 26 H 4.033022 2.775305 3.388978 3.862540 4.588388 + 27 H 3.856913 3.386154 2.773372 4.022708 7.683242 + 28 H 3.385772 3.857309 5.046291 6.381901 9.722543 + 29 H 2.150540 3.391838 6.214158 7.571939 10.062553 + 30 H 1.082920 2.142098 5.798997 6.994718 8.476925 + 31 H 2.140456 1.082602 3.976506 4.933194 6.027402 + 32 H 4.937811 3.977193 1.082683 2.126794 6.061271 + 33 H 6.995569 5.794357 2.137357 1.082300 4.747933 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479292 0.000000 + 23 H 4.289338 2.479416 0.000000 + 24 H 4.953104 4.287753 2.464773 0.000000 + 25 H 4.589284 6.013045 6.065401 4.742968 0.000000 + 26 H 6.700844 8.398478 8.487192 6.939663 2.446521 + 27 H 10.108658 11.424085 10.732121 8.483913 5.909269 + 28 H 12.136588 13.646780 13.107829 10.908944 7.883272 + 29 H 12.355679 14.180365 14.055449 12.089609 8.292622 + 30 H 10.590166 12.621599 12.874821 11.203725 6.907468 + 31 H 8.186759 10.178943 10.449264 8.862456 4.534286 + 32 H 8.499277 9.772539 9.102896 6.883244 4.945168 + 33 H 6.963716 7.822589 6.900770 4.655967 4.304979 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.447833 0.000000 + 28 H 5.914506 2.458278 0.000000 + 29 H 5.960412 4.280831 2.478847 0.000000 + 30 H 4.539330 4.939825 4.283903 2.478853 0.000000 + 31 H 2.341072 4.285417 4.939707 4.280836 2.458396 + 32 H 4.288392 2.337011 4.538210 5.962061 5.917931 + 33 H 4.944835 4.533003 6.908138 8.295769 7.887940 + 31 32 33 + 31 H 0.000000 + 32 H 4.451153 0.000000 + 33 H 5.913492 2.449031 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.309731 -0.996582 0.086104 + 2 6 0 3.550712 -0.358284 0.035840 + 3 6 0 3.709520 0.979076 0.494202 + 4 6 0 4.943865 1.598542 0.449815 + 5 6 0 6.062832 0.919830 -0.034828 + 6 6 0 5.931559 -0.397305 -0.477174 + 7 6 0 4.703984 -1.030786 -0.444610 + 8 6 0 0.942402 -0.738618 0.070441 + 9 6 0 0.414213 0.433638 -0.541056 + 10 6 0 -0.942151 0.674853 -0.558805 + 11 6 0 -1.858443 -0.227540 0.007957 + 12 6 0 -3.309305 0.038828 -0.020925 + 13 6 0 -4.229714 -0.999647 -0.213609 + 14 6 0 -5.594731 -0.748543 -0.241238 + 15 6 0 -6.073085 0.546873 -0.075137 + 16 6 0 -5.172220 1.588793 0.117991 + 17 6 0 -3.807101 1.337981 0.143888 + 18 6 0 -1.343938 -1.394221 0.599094 + 19 6 0 0.009648 -1.648491 0.634518 + 20 1 0 2.847941 1.504117 0.885441 + 21 1 0 5.041811 2.618661 0.800678 + 22 1 0 7.026947 1.410638 -0.063501 + 23 1 0 6.797607 -0.929038 -0.851422 + 24 1 0 4.604168 -2.051607 -0.790017 + 25 1 0 1.095318 1.132031 -1.009474 + 26 1 0 -1.311980 1.566503 -1.049622 + 27 1 0 -3.869186 -2.008518 -0.369076 + 28 1 0 -6.287026 -1.565665 -0.401676 + 29 1 0 -7.137632 0.742522 -0.096026 + 30 1 0 -5.534408 2.599745 0.257677 + 31 1 0 -3.117587 2.153848 0.319841 + 32 1 0 -2.024716 -2.096518 1.063337 + 33 1 0 0.382074 -2.547101 1.109042 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6224018 0.1299001 0.1224008 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.5263307882 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.5006816146 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28789 LenP2D= 63519. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.91D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999999 -0.001544 0.000037 -0.000024 Ang= -0.18 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0542 S= 1.0180 + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(UB3LYP) = -732.650936250 A.U. after 15 cycles + NFock= 15 Conv=0.82D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0544 S= 1.0180 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0544, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28789 LenP2D= 63519. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000147125 0.000011822 -0.000355610 + 2 6 0.000008066 0.000143476 0.000232071 + 3 6 -0.000134879 0.000052682 -0.000100755 + 4 6 0.000098948 -0.000039263 0.000104377 + 5 6 -0.000072954 -0.000004633 0.000005438 + 6 6 0.000046418 -0.000023327 -0.000000181 + 7 6 -0.000133865 -0.000035521 -0.000028897 + 8 6 0.000380749 -0.000145144 0.000072839 + 9 6 -0.000068469 -0.000006851 0.000051851 + 10 6 0.000194441 -0.000223428 0.000049033 + 11 6 -0.000487587 0.000004759 0.000098686 + 12 6 0.000550962 0.000000364 -0.000063656 + 13 6 -0.000239645 -0.000183262 -0.000097207 + 14 6 0.000094510 0.000031697 -0.000040430 + 15 6 -0.000169813 -0.000001677 0.000011506 + 16 6 0.000115562 -0.000029501 0.000024717 + 17 6 -0.000228022 0.000180204 0.000146273 + 18 6 0.000269980 0.000234635 -0.000075748 + 19 6 -0.000117010 0.000019852 0.000001868 + 20 1 0.000044929 0.000004286 -0.000046263 + 21 1 0.000021134 -0.000004911 -0.000006486 + 22 1 -0.000000888 -0.000009147 -0.000006368 + 23 1 -0.000007157 -0.000004063 0.000016059 + 24 1 -0.000001539 -0.000021359 0.000021608 + 25 1 -0.000031413 0.000019727 -0.000037541 + 26 1 0.000105561 0.000078523 -0.000017243 + 27 1 -0.000132468 0.000065025 0.000040798 + 28 1 0.000018597 -0.000002497 -0.000020381 + 29 1 0.000021173 0.000000673 -0.000002623 + 30 1 0.000022652 0.000003941 0.000015835 + 31 1 -0.000128573 -0.000067091 -0.000004690 + 32 1 0.000130314 -0.000070100 -0.000002689 + 33 1 -0.000022590 0.000020105 0.000013810 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000550962 RMS 0.000128458 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000743821 RMS 0.000098729 + Search for a local minimum. + Step number 6 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + DE= -5.44D-05 DEPred=-4.22D-05 R= 1.29D+00 + TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 1.4270D+00 2.0026D-01 + Trust test= 1.29D+00 RLast= 6.68D-02 DXMaxT set to 8.49D-01 + ITU= 1 1 1 1 1 0 + Eigenvalues --- 0.00714 0.01077 0.01312 0.01746 0.01751 + Eigenvalues --- 0.01920 0.02001 0.02036 0.02038 0.02059 + Eigenvalues --- 0.02067 0.02074 0.02078 0.02096 0.02114 + Eigenvalues --- 0.02115 0.02119 0.02120 0.02123 0.02138 + Eigenvalues --- 0.02144 0.02150 0.02150 0.02152 0.02156 + Eigenvalues --- 0.02157 0.02160 0.02172 0.02189 0.02401 + Eigenvalues --- 0.11585 0.15406 0.15992 0.15993 0.15995 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16005 0.16040 0.16115 0.16187 + Eigenvalues --- 0.21627 0.22000 0.22001 0.22006 0.22036 + Eigenvalues --- 0.22371 0.23146 0.23626 0.24442 0.24990 + Eigenvalues --- 0.24999 0.25023 0.26455 0.34145 0.34852 + Eigenvalues --- 0.34970 0.34994 0.35024 0.35082 0.35131 + Eigenvalues --- 0.35135 0.35141 0.35146 0.35160 0.35165 + Eigenvalues --- 0.35177 0.35184 0.35383 0.35698 0.37746 + Eigenvalues --- 0.41166 0.41406 0.41536 0.41814 0.41992 + Eigenvalues --- 0.42899 0.45087 0.45111 0.45790 0.45866 + Eigenvalues --- 0.45982 0.46011 0.46199 0.46415 0.46755 + Eigenvalues --- 0.46865 0.47654 0.50376 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 + RFO step: Lambda=-2.16328641D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.64743 -0.61996 -0.02747 + Iteration 1 RMS(Cart)= 0.01367321 RMS(Int)= 0.00005065 + Iteration 2 RMS(Cart)= 0.00008657 RMS(Int)= 0.00000087 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63885 -0.00003 -0.00116 0.00182 0.00066 2.63950 + R2 2.62963 -0.00026 -0.00161 0.00123 -0.00039 2.62924 + R3 2.68836 -0.00006 -0.00174 0.00095 -0.00079 2.68757 + R4 2.68123 -0.00013 -0.00113 0.00043 -0.00070 2.68053 + R5 2.61119 0.00009 0.00025 0.00014 0.00039 2.61157 + R6 2.04497 -0.00005 0.00026 -0.00038 -0.00012 2.04485 + R7 2.63725 -0.00006 -0.00017 -0.00004 -0.00020 2.63704 + R8 2.04697 -0.00000 -0.00004 0.00002 -0.00002 2.04694 + R9 2.63733 0.00002 -0.00006 0.00004 -0.00002 2.63731 + R10 2.04513 -0.00000 0.00000 -0.00000 0.00000 2.04513 + R11 2.61118 0.00005 0.00032 -0.00000 0.00032 2.61150 + R12 2.04653 -0.00001 -0.00003 -0.00001 -0.00004 2.04650 + R13 2.04522 -0.00003 -0.00009 -0.00006 -0.00016 2.04507 + R14 2.69052 0.00001 -0.00158 0.00103 -0.00055 2.68997 + R15 2.68320 -0.00007 -0.00098 0.00051 -0.00047 2.68273 + R16 2.60359 -0.00005 0.00011 -0.00022 -0.00011 2.60348 + R17 2.04499 -0.00005 0.00024 -0.00034 -0.00011 2.04488 + R18 2.65580 0.00019 0.00002 0.00071 0.00073 2.65653 + R19 2.04642 -0.00005 0.00003 -0.00024 -0.00021 2.04621 + R20 2.78809 0.00008 -0.00168 0.00131 -0.00037 2.78772 + R21 2.65592 0.00027 0.00007 0.00088 0.00095 2.65687 + R22 2.64744 0.00026 -0.00001 0.00092 0.00092 2.64836 + R23 2.64748 0.00026 0.00006 0.00085 0.00091 2.64839 + R24 2.62331 -0.00005 -0.00010 -0.00011 -0.00021 2.62310 + R25 2.04577 -0.00006 0.00007 -0.00030 -0.00023 2.04554 + R26 2.62836 0.00001 -0.00003 -0.00002 -0.00004 2.62832 + R27 2.04641 0.00000 -0.00005 0.00004 -0.00001 2.04640 + R28 2.62832 0.00002 -0.00003 0.00001 -0.00002 2.62830 + R29 2.04578 -0.00002 0.00003 -0.00008 -0.00006 2.04572 + R30 2.62334 -0.00006 -0.00011 -0.00013 -0.00024 2.62310 + R31 2.04642 0.00000 -0.00005 0.00003 -0.00001 2.04641 + R32 2.04582 -0.00005 0.00004 -0.00026 -0.00021 2.04561 + R33 2.60351 -0.00008 0.00018 -0.00034 -0.00017 2.60334 + R34 2.04597 -0.00006 0.00005 -0.00030 -0.00025 2.04573 + R35 2.04525 -0.00002 -0.00012 -0.00003 -0.00015 2.04510 + A1 2.47849 -0.00074 -0.00343 -0.00111 -0.00454 2.47395 + A2 2.11450 -0.00015 -0.00166 0.00041 -0.00126 2.11324 + A3 2.11517 0.00011 0.00002 0.00053 0.00055 2.11572 + A4 2.05323 0.00004 0.00165 -0.00098 0.00067 2.05390 + A5 2.10693 0.00003 -0.00052 0.00053 0.00001 2.10694 + A6 2.07569 -0.00003 0.00009 -0.00018 -0.00009 2.07560 + A7 2.10055 -0.00000 0.00043 -0.00035 0.00007 2.10062 + A8 2.10525 -0.00007 -0.00032 -0.00014 -0.00046 2.10479 + A9 2.08584 0.00005 0.00023 0.00019 0.00042 2.08626 + A10 2.09208 0.00002 0.00010 -0.00006 0.00004 2.09212 + A11 2.08706 0.00002 0.00023 0.00002 0.00025 2.08731 + A12 2.09778 -0.00001 -0.00009 -0.00001 -0.00010 2.09768 + A13 2.09833 -0.00001 -0.00014 -0.00001 -0.00015 2.09819 + A14 2.10455 0.00001 -0.00001 0.00003 0.00003 2.10458 + A15 2.09173 -0.00002 0.00000 -0.00014 -0.00014 2.09159 + A16 2.08690 0.00000 0.00000 0.00011 0.00011 2.08701 + A17 2.10924 -0.00003 -0.00102 0.00052 -0.00050 2.10874 + A18 2.07164 0.00001 0.00100 -0.00051 0.00049 2.07213 + A19 2.10230 0.00002 0.00003 -0.00002 0.00001 2.10231 + A20 2.11998 -0.00008 -0.00137 0.00069 -0.00068 2.11930 + A21 2.12026 0.00016 0.00019 0.00078 0.00097 2.12122 + A22 2.04264 -0.00008 0.00119 -0.00151 -0.00032 2.04232 + A23 2.11169 0.00010 -0.00040 0.00080 0.00040 2.11209 + A24 2.07577 -0.00005 0.00020 -0.00027 -0.00007 2.07569 + A25 2.09561 -0.00005 0.00020 -0.00054 -0.00033 2.09528 + A26 2.12263 0.00008 0.00019 0.00058 0.00077 2.12339 + A27 2.07853 -0.00014 -0.00075 -0.00096 -0.00171 2.07682 + A28 2.08152 0.00006 0.00055 0.00030 0.00085 2.08237 + A29 2.11452 0.00013 0.00041 0.00054 0.00095 2.11547 + A30 2.05325 -0.00030 -0.00058 -0.00141 -0.00199 2.05126 + A31 2.11542 0.00016 0.00016 0.00087 0.00103 2.11645 + A32 2.11171 0.00017 0.00026 0.00089 0.00115 2.11286 + A33 2.11125 0.00015 0.00046 0.00058 0.00104 2.11229 + A34 2.06022 -0.00032 -0.00072 -0.00147 -0.00218 2.05804 + A35 2.11142 0.00014 0.00044 0.00069 0.00114 2.11255 + A36 2.08489 0.00006 0.00046 0.00048 0.00093 2.08582 + A37 2.08654 -0.00020 -0.00091 -0.00122 -0.00213 2.08440 + A38 2.09934 0.00006 0.00010 0.00026 0.00037 2.09971 + A39 2.08872 -0.00006 -0.00030 -0.00019 -0.00049 2.08823 + A40 2.09509 -0.00001 0.00020 -0.00008 0.00012 2.09521 + A41 2.08465 -0.00009 -0.00036 -0.00047 -0.00083 2.08382 + A42 2.09927 0.00004 0.00018 0.00023 0.00041 2.09968 + A43 2.09927 0.00004 0.00018 0.00024 0.00041 2.09968 + A44 2.09923 0.00006 0.00010 0.00026 0.00036 2.09959 + A45 2.09512 -0.00001 0.00019 -0.00007 0.00012 2.09524 + A46 2.08880 -0.00006 -0.00028 -0.00020 -0.00048 2.08832 + A47 2.11152 0.00014 0.00044 0.00072 0.00115 2.11267 + A48 2.08478 0.00005 0.00052 0.00038 0.00090 2.08568 + A49 2.08654 -0.00019 -0.00098 -0.00114 -0.00211 2.08443 + A50 2.12197 0.00016 0.00047 0.00075 0.00122 2.12318 + A51 2.08131 0.00003 0.00043 0.00031 0.00074 2.08205 + A52 2.07949 -0.00019 -0.00091 -0.00111 -0.00203 2.07746 + A53 2.11406 0.00004 -0.00086 0.00078 -0.00009 2.11397 + A54 2.07165 -0.00001 0.00110 -0.00060 0.00049 2.07214 + A55 2.09738 -0.00003 -0.00023 -0.00018 -0.00041 2.09698 + D1 0.47434 0.00005 0.00298 0.00174 0.00472 0.47906 + D2 -2.69351 0.00002 0.00296 -0.00005 0.00291 -2.69059 + D3 0.44682 0.00001 0.00019 -0.00115 -0.00096 0.44586 + D4 -2.72213 -0.00002 0.00070 -0.00318 -0.00248 -2.72461 + D5 3.13286 -0.00002 -0.00031 -0.00072 -0.00102 3.13184 + D6 -0.00197 0.00000 -0.00052 0.00007 -0.00045 -0.00242 + D7 0.01662 0.00001 -0.00027 0.00099 0.00073 0.01735 + D8 -3.11821 0.00003 -0.00048 0.00178 0.00130 -3.11691 + D9 -3.12875 0.00002 0.00009 0.00102 0.00112 -3.12763 + D10 0.01681 0.00002 0.00002 0.00103 0.00105 0.01786 + D11 -0.01251 -0.00001 0.00002 -0.00069 -0.00066 -0.01318 + D12 3.13304 -0.00001 -0.00005 -0.00068 -0.00073 3.13231 + D13 -0.01014 -0.00000 0.00027 -0.00059 -0.00031 -0.01045 + D14 3.13780 0.00001 -0.00001 0.00027 0.00026 3.13805 + D15 3.12460 -0.00002 0.00048 -0.00138 -0.00090 3.12370 + D16 -0.01065 -0.00001 0.00020 -0.00053 -0.00032 -0.01097 + D17 -0.00097 -0.00001 -0.00000 -0.00017 -0.00017 -0.00114 + D18 -3.13814 0.00001 0.00024 0.00029 0.00053 -3.13761 + D19 3.13426 -0.00002 0.00028 -0.00102 -0.00075 3.13352 + D20 -0.00291 -0.00000 0.00052 -0.00056 -0.00004 -0.00295 + D21 0.00512 0.00001 -0.00024 0.00047 0.00023 0.00535 + D22 -3.13850 0.00000 0.00007 0.00006 0.00013 -3.13837 + D23 -3.14090 -0.00001 -0.00048 0.00001 -0.00047 -3.14137 + D24 -0.00133 -0.00001 -0.00017 -0.00040 -0.00057 -0.00190 + D25 0.00188 0.00000 0.00022 -0.00003 0.00019 0.00208 + D26 3.13944 0.00001 0.00030 -0.00004 0.00026 3.13970 + D27 -3.13769 0.00000 -0.00009 0.00038 0.00029 -3.13740 + D28 -0.00013 0.00001 -0.00001 0.00037 0.00036 0.00023 + D29 3.13388 -0.00001 -0.00004 -0.00060 -0.00063 3.13325 + D30 0.00868 0.00001 -0.00016 0.00020 0.00005 0.00872 + D31 0.01847 0.00001 -0.00051 0.00131 0.00080 0.01928 + D32 -3.10673 0.00003 -0.00063 0.00211 0.00148 -3.10524 + D33 -3.12627 0.00002 -0.00047 0.00107 0.00060 -3.12567 + D34 0.02952 0.00002 -0.00050 0.00138 0.00088 0.03040 + D35 -0.01087 -0.00001 -0.00003 -0.00084 -0.00087 -0.01174 + D36 -3.13827 -0.00001 -0.00005 -0.00053 -0.00058 -3.13885 + D37 -0.01349 -0.00001 0.00071 -0.00104 -0.00034 -0.01382 + D38 -3.12051 0.00003 0.00113 0.00146 0.00260 -3.11792 + D39 3.11153 -0.00003 0.00083 -0.00185 -0.00102 3.11051 + D40 0.00450 0.00001 0.00126 0.00066 0.00191 0.00641 + D41 -3.13787 0.00000 0.00019 -0.00015 0.00004 -3.13783 + D42 0.00022 -0.00000 -0.00033 0.00022 -0.00011 0.00011 + D43 -0.03090 -0.00004 -0.00027 -0.00269 -0.00295 -0.03386 + D44 3.10719 -0.00005 -0.00078 -0.00231 -0.00310 3.10409 + D45 2.48807 0.00012 0.02020 -0.00026 0.01994 2.50801 + D46 -0.65379 0.00012 0.01987 0.00037 0.02023 -0.63355 + D47 -0.64990 0.00012 0.02074 -0.00064 0.02010 -0.62980 + D48 2.49144 0.00013 0.02040 -0.00001 0.02039 2.51182 + D49 0.00751 0.00000 -0.00021 0.00026 0.00004 0.00755 + D50 3.11761 -0.00003 -0.00059 -0.00197 -0.00256 3.11505 + D51 -3.13759 -0.00000 -0.00073 0.00063 -0.00010 -3.13769 + D52 -0.02749 -0.00003 -0.00110 -0.00160 -0.00270 -0.03019 + D53 -3.14115 0.00000 -0.00037 0.00042 0.00005 -3.14110 + D54 -0.02782 -0.00003 -0.00109 -0.00145 -0.00255 -0.03036 + D55 0.00069 -0.00000 -0.00004 -0.00019 -0.00023 0.00046 + D56 3.11403 -0.00004 -0.00076 -0.00206 -0.00283 3.11120 + D57 -3.14055 -0.00000 0.00009 -0.00024 -0.00015 -3.14070 + D58 -0.02715 -0.00003 -0.00080 -0.00183 -0.00263 -0.02978 + D59 0.00079 0.00000 -0.00024 0.00037 0.00013 0.00092 + D60 3.11419 -0.00003 -0.00113 -0.00122 -0.00235 3.11184 + D61 -0.00147 0.00000 0.00025 -0.00011 0.00015 -0.00132 + D62 3.13075 -0.00000 0.00033 -0.00038 -0.00005 3.13070 + D63 -3.11478 0.00003 0.00096 0.00174 0.00269 -3.11208 + D64 0.01744 0.00003 0.00103 0.00147 0.00250 0.01994 + D65 0.00075 0.00000 -0.00019 0.00023 0.00004 0.00079 + D66 -3.14087 -0.00000 -0.00011 0.00004 -0.00007 -3.14094 + D67 -3.13143 0.00000 -0.00027 0.00051 0.00024 -3.13119 + D68 0.01013 0.00000 -0.00019 0.00032 0.00013 0.01026 + D69 0.00071 -0.00000 -0.00009 -0.00005 -0.00014 0.00058 + D70 -3.13153 0.00000 -0.00010 0.00010 -0.00000 -3.13153 + D71 -3.14085 0.00000 -0.00017 0.00014 -0.00003 -3.14088 + D72 0.01009 0.00000 -0.00018 0.00029 0.00011 0.01020 + D73 -0.00150 -0.00000 0.00031 -0.00026 0.00005 -0.00145 + D74 -3.11487 0.00003 0.00117 0.00131 0.00248 -3.11239 + D75 3.13078 -0.00000 0.00032 -0.00040 -0.00008 3.13070 + D76 0.01740 0.00003 0.00119 0.00116 0.00235 0.01976 + D77 -0.00194 0.00001 0.00038 0.00008 0.00046 -0.00148 + D78 3.12525 0.00000 0.00042 -0.00024 0.00018 3.12542 + D79 -3.11207 0.00003 0.00073 0.00228 0.00301 -3.10907 + D80 0.01511 0.00003 0.00077 0.00196 0.00273 0.01784 + Item Value Threshold Converged? + Maximum Force 0.000744 0.000015 NO + RMS Force 0.000099 0.000010 NO + Maximum Displacement 0.057365 0.000060 NO + RMS Displacement 0.013688 0.000040 NO + Predicted change in Energy=-1.083589D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241004 0.057893 -0.699746 + 2 6 0 3.433347 -0.154604 -0.003961 + 3 6 0 3.495954 -1.069323 1.083251 + 4 6 0 4.682398 -1.282366 1.759156 + 5 6 0 5.846248 -0.612535 1.379554 + 6 6 0 5.809515 0.279035 0.306489 + 7 6 0 4.630708 0.507879 -0.377481 + 8 6 0 0.859644 0.012516 -0.539761 + 9 6 0 0.254770 0.175142 0.738500 + 10 6 0 -1.114554 0.138420 0.885702 + 11 6 0 -1.970363 -0.043558 -0.214607 + 12 6 0 -3.435532 -0.076596 -0.046110 + 13 6 0 -4.287009 0.477706 -1.011410 + 14 6 0 -5.665590 0.446926 -0.852208 + 15 6 0 -6.228869 -0.140369 0.275734 + 16 6 0 -5.398164 -0.695709 1.243179 + 17 6 0 -4.019537 -0.663439 1.084671 + 18 6 0 -1.378144 -0.188304 -1.481507 + 19 6 0 -0.010770 -0.163235 -1.647399 + 20 1 0 2.599556 -1.603164 1.370311 + 21 1 0 4.707525 -1.980974 2.586578 + 22 1 0 6.772612 -0.787134 1.911157 + 23 1 0 6.711059 0.798738 0.006612 + 24 1 0 4.604225 1.201002 -1.208170 + 25 1 0 0.887939 0.345412 1.599344 + 26 1 0 -1.540831 0.287980 1.869771 + 27 1 0 -3.862783 0.962645 -1.881220 + 28 1 0 -6.302072 0.891050 -1.607410 + 29 1 0 -7.304029 -0.164897 0.399577 + 30 1 0 -5.825698 -1.163951 2.121054 + 31 1 0 -3.387200 -1.123890 1.832950 + 32 1 0 -2.009141 -0.354782 -2.345246 + 33 1 0 0.419753 -0.291997 -2.631916 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396766 0.000000 + 3 C 2.454505 1.422203 0.000000 + 4 C 3.715225 2.437326 1.381985 0.000000 + 5 C 4.215537 2.818849 2.412537 1.395464 0.000000 + 6 C 3.714254 2.435281 2.788188 2.412179 1.395606 + 7 C 2.452964 1.418476 2.430838 2.787986 2.412476 + 8 C 1.391333 2.634190 3.279432 4.644910 5.379655 + 9 C 2.455081 3.280752 3.488957 4.771788 5.682958 + 10 C 3.712128 4.643357 4.770162 6.032098 7.018589 + 11 C 4.240432 5.408954 5.711152 7.049086 7.997781 + 12 C 5.715626 6.869451 7.092705 8.403193 9.405913 + 13 C 6.548917 7.811444 8.207034 9.551133 10.468440 + 14 C 7.917627 9.158167 9.485721 10.811592 11.773939 + 15 C 8.528165 9.666273 9.802408 11.070702 12.134653 + 16 C 7.918317 8.935532 8.903398 10.110792 11.245546 + 17 C 6.549720 7.549140 7.526443 8.749952 9.870322 + 18 C 3.710794 5.033361 5.577724 6.959097 7.781869 + 19 C 2.453044 3.816137 4.535919 5.906174 6.608251 + 20 H 2.678210 2.163830 1.082090 2.142975 3.394473 + 21 H 4.587007 3.416146 2.135183 1.083196 2.150866 + 22 H 5.297769 3.901084 3.391393 2.153451 1.082236 + 23 H 4.585760 3.413557 3.871138 3.393799 2.150479 + 24 H 2.673950 2.158412 3.410755 3.870175 3.395269 + 25 H 2.683145 3.049542 3.011572 4.131963 5.054780 + 26 H 4.577950 5.333779 5.275423 6.419252 7.457894 + 27 H 6.282569 7.616158 8.189505 9.555759 10.362391 + 28 H 8.631463 9.921836 10.348142 11.692566 12.600175 + 29 H 9.610712 10.744961 10.859329 12.114934 13.194337 + 30 H 8.632583 9.553240 9.379722 10.514993 11.708468 + 31 H 6.283935 7.129770 6.924076 8.071491 9.258705 + 32 H 4.576210 5.928099 6.524663 7.904633 8.697569 + 33 H 2.678182 4.000846 4.885664 6.199394 6.755849 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381944 0.000000 + 8 C 5.028756 3.806921 0.000000 + 9 C 5.572487 4.528240 1.423472 0.000000 + 10 C 6.949675 5.894079 2.438289 1.377703 0.000000 + 11 C 7.803980 6.626066 2.849177 2.430527 1.405776 + 12 C 9.258600 8.094174 4.324369 3.781179 2.510268 + 13 C 10.184110 8.940271 5.189112 4.876626 3.711956 + 14 C 11.534678 10.307417 6.547138 6.136358 4.881336 + 15 C 12.045726 10.898501 7.136905 6.507785 5.158100 + 16 C 11.288913 10.230026 6.545274 5.741841 4.378684 + 17 C 9.904750 8.850797 5.186723 4.369526 3.020181 + 18 C 7.421440 6.148972 2.436167 2.779736 2.404144 + 19 C 6.155403 4.858642 1.419637 2.424361 2.779557 + 20 H 3.870171 3.411285 3.047309 3.009913 4.130686 + 21 H 3.394235 3.871168 5.343612 5.281217 6.425061 + 22 H 2.153888 3.391559 6.450553 6.692037 8.007221 + 23 H 1.082959 2.135412 5.929227 6.527496 7.902470 + 24 H 2.144047 1.082204 3.985117 4.874390 6.182056 + 25 H 5.088987 4.235865 2.165039 1.082103 2.135909 + 26 H 7.514752 6.571635 3.412331 2.125250 1.082807 + 27 H 9.940158 8.637560 5.000357 4.943414 3.985972 + 28 H 12.277137 11.008417 7.293961 7.000572 5.804516 + 29 H 13.121385 11.978915 8.219451 7.574030 6.215941 + 30 H 11.863938 10.879988 7.290941 6.377831 5.041542 + 31 H 9.427504 8.475584 4.995684 4.018613 2.766880 + 32 H 8.280386 6.978816 3.409488 3.862073 3.388593 + 33 H 6.165211 4.842977 2.159478 3.406632 3.861735 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475196 0.000000 + 13 C 2.504687 1.401452 0.000000 + 14 C 3.781774 2.428380 1.388085 0.000000 + 15 C 4.287735 2.812540 2.410306 1.390846 0.000000 + 16 C 3.781568 2.428475 2.773939 2.401621 1.390836 + 17 C 2.504294 1.401468 2.401522 2.773789 2.410214 + 18 C 1.405955 2.511113 3.020936 4.379695 5.159430 + 19 C 2.430478 3.781618 4.370527 5.742963 6.508742 + 20 H 5.082174 6.384273 7.578086 8.800858 9.015484 + 21 H 7.496293 8.767387 9.994611 11.194707 11.328395 + 22 H 9.028366 10.418347 11.508971 12.801092 13.119886 + 23 H 8.724993 10.184415 11.049748 12.411398 12.976751 + 24 H 6.764711 8.223159 8.922775 10.303613 11.016223 + 25 H 3.407581 4.645214 5.797726 6.997797 7.255128 + 26 H 2.153845 2.719082 3.984807 4.944499 4.970124 + 27 H 2.715013 2.151789 1.082452 2.138912 3.386362 + 28 H 4.645115 3.404563 2.141624 1.082906 2.148352 + 29 H 5.370282 3.895087 3.392084 2.150762 1.082547 + 30 H 4.644804 3.404679 3.856803 3.385387 2.148365 + 31 H 2.714228 2.151750 3.386022 3.855982 3.386343 + 32 H 2.153599 2.719928 2.767822 4.030077 4.972084 + 33 H 3.408483 4.647151 5.037071 6.383163 7.258208 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388084 0.000000 + 18 C 4.882820 3.713217 0.000000 + 19 C 6.137018 4.876949 1.377629 0.000000 + 20 H 8.050040 6.691566 5.094781 4.241907 0.000000 + 21 H 10.275289 8.952833 7.536468 6.594926 2.462840 + 22 H 12.189435 10.824456 8.848931 7.685495 4.286352 + 23 H 12.263594 10.883284 8.283958 6.988857 4.953107 + 24 H 10.471600 9.116059 6.147652 4.832416 4.304720 + 25 H 6.381683 5.036466 3.861558 3.407014 2.603658 + 26 H 4.029799 2.768675 3.388861 3.862016 4.579158 + 27 H 3.856086 3.386035 2.767289 4.019986 7.675784 + 28 H 3.385368 3.856645 5.042413 6.379154 9.712204 + 29 H 2.150755 3.392018 6.217325 7.575074 10.054448 + 30 H 1.082913 2.141687 5.806123 7.001148 8.470031 + 31 H 2.138958 1.082491 3.987135 4.943275 6.023702 + 32 H 4.947576 3.987643 1.082551 2.125363 6.050116 + 33 H 7.001964 5.801576 2.136967 1.082221 4.742206 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479119 0.000000 + 23 H 4.289193 2.479127 0.000000 + 24 H 4.953358 4.287748 2.465007 0.000000 + 25 H 4.579949 6.000772 6.054009 4.735499 0.000000 + 26 H 6.686099 8.382775 8.475018 6.933184 2.444453 + 27 H 10.103282 11.426088 10.742296 8.497061 5.921543 + 28 H 12.126388 13.643459 13.113168 10.918003 7.891594 + 29 H 12.343360 14.171234 14.053672 12.093678 8.295071 + 30 H 10.575114 12.605692 12.864420 11.200895 6.900963 + 31 H 8.174786 10.165692 10.440635 8.860949 4.526614 + 32 H 8.490053 9.768473 9.105149 6.888397 4.944000 + 33 H 6.962062 7.825822 6.908840 4.665395 4.304539 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.462798 0.000000 + 28 H 5.926542 2.455652 0.000000 + 29 H 5.964983 4.279668 2.479302 0.000000 + 30 H 4.531152 4.938992 4.283854 2.479325 0.000000 + 31 H 2.324610 4.286591 4.938881 4.279693 2.455786 + 32 H 4.289386 2.320975 4.530537 5.967072 5.930321 + 33 H 4.944234 4.525239 6.901605 8.298368 7.896625 + 31 32 33 + 31 H 0.000000 + 32 H 4.466307 0.000000 + 33 H 5.926210 2.446558 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311365 -1.004356 0.080941 + 2 6 0 3.550297 -0.361144 0.033170 + 3 6 0 3.704182 0.971789 0.504626 + 4 6 0 4.935980 1.597040 0.464394 + 5 6 0 6.056606 0.927456 -0.028732 + 6 6 0 5.929999 -0.385872 -0.483547 + 7 6 0 4.704922 -1.024740 -0.455251 + 8 6 0 0.944466 -0.745093 0.067637 + 9 6 0 0.418069 0.431747 -0.535873 + 10 6 0 -0.937846 0.675211 -0.552763 + 11 6 0 -1.856988 -0.229377 0.006794 + 12 6 0 -3.307266 0.039181 -0.021013 + 13 6 0 -4.231609 -0.999257 -0.197942 + 14 6 0 -5.596146 -0.746060 -0.224626 + 15 6 0 -6.072155 0.552027 -0.073505 + 16 6 0 -5.168374 1.594245 0.103649 + 17 6 0 -3.803786 1.341167 0.128694 + 18 6 0 -1.342936 -1.401056 0.589570 + 19 6 0 0.010135 -1.657723 0.623967 + 20 1 0 2.841179 1.488870 0.903088 + 21 1 0 5.030687 2.613867 0.825512 + 22 1 0 7.018829 1.422162 -0.053785 + 23 1 0 6.797671 -0.910282 -0.864257 + 24 1 0 4.608790 -2.042591 -0.810082 + 25 1 0 1.100187 1.132106 -0.999727 + 26 1 0 -1.304396 1.569933 -1.040187 + 27 1 0 -3.875445 -2.010881 -0.344453 + 28 1 0 -6.289961 -1.564188 -0.372854 + 29 1 0 -7.136369 0.749383 -0.093714 + 30 1 0 -5.527740 2.607735 0.231693 + 31 1 0 -3.114144 2.158872 0.294645 + 32 1 0 -2.023163 -2.105602 1.050898 + 33 1 0 0.380382 -2.560485 1.092092 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6186875 0.1300253 0.1224730 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6597879901 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6341355862 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 -0.001111 0.000034 -0.000028 Ang= -0.13 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0544 S= 1.0180 + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(UB3LYP) = -732.650947772 A.U. after 13 cycles + NFock= 13 Conv=0.99D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0544 S= 1.0180 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0544, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000049042 0.000005679 -0.000204927 + 2 6 -0.000151517 0.000083624 -0.000098749 + 3 6 0.000080874 -0.000098594 0.000173331 + 4 6 -0.000039765 -0.000003728 -0.000009492 + 5 6 0.000008910 -0.000000161 -0.000009664 + 6 6 -0.000024676 0.000020835 -0.000037027 + 7 6 0.000123977 -0.000039646 0.000114518 + 8 6 0.000449713 0.000029799 -0.000079236 + 9 6 -0.000282910 -0.000013995 0.000199766 + 10 6 0.000108431 0.000032084 0.000018992 + 11 6 -0.000106921 -0.000009518 -0.000000776 + 12 6 0.000070666 0.000006076 -0.000005791 + 13 6 -0.000025077 0.000017807 0.000003605 + 14 6 0.000054194 -0.000000451 0.000008384 + 15 6 -0.000080031 0.000000965 0.000008890 + 16 6 0.000050961 0.000001652 -0.000016754 + 17 6 -0.000027037 -0.000026570 -0.000001080 + 18 6 0.000103339 -0.000017417 -0.000050182 + 19 6 -0.000292396 -0.000017986 0.000044093 + 20 1 0.000026301 -0.000006041 -0.000010905 + 21 1 -0.000007077 -0.000001413 -0.000003857 + 22 1 0.000003648 0.000006795 0.000004460 + 23 1 -0.000000721 -0.000002386 -0.000001131 + 24 1 -0.000020806 0.000011934 -0.000014213 + 25 1 -0.000025237 0.000008377 -0.000003032 + 26 1 0.000013051 -0.000001318 0.000012716 + 27 1 -0.000004940 -0.000003580 -0.000016448 + 28 1 0.000006896 0.000000684 -0.000017635 + 29 1 0.000010176 -0.000000912 -0.000001720 + 30 1 0.000010603 -0.000000101 0.000014804 + 31 1 -0.000002006 -0.000000138 0.000014002 + 32 1 -0.000000563 0.000016271 -0.000014846 + 33 1 0.000018980 0.000001373 -0.000020096 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000449713 RMS 0.000080746 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000272966 RMS 0.000041625 + Search for a local minimum. + Step number 7 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 + DE= -1.15D-05 DEPred=-1.08D-05 R= 1.06D+00 + TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 1.4270D+00 1.2951D-01 + Trust test= 1.06D+00 RLast= 4.32D-02 DXMaxT set to 8.49D-01 + ITU= 1 1 1 1 1 1 0 + Eigenvalues --- 0.00684 0.01082 0.01347 0.01746 0.01751 + Eigenvalues --- 0.01921 0.02007 0.02036 0.02040 0.02067 + Eigenvalues --- 0.02071 0.02076 0.02081 0.02100 0.02115 + Eigenvalues --- 0.02116 0.02119 0.02120 0.02124 0.02138 + Eigenvalues --- 0.02144 0.02150 0.02150 0.02152 0.02156 + Eigenvalues --- 0.02157 0.02161 0.02172 0.02189 0.02375 + Eigenvalues --- 0.11251 0.15337 0.15991 0.15993 0.15994 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16007 0.16038 0.16143 0.16214 + Eigenvalues --- 0.21750 0.22000 0.22001 0.22007 0.22102 + Eigenvalues --- 0.22427 0.23120 0.23628 0.24398 0.24989 + Eigenvalues --- 0.25001 0.25027 0.26672 0.34487 0.34807 + Eigenvalues --- 0.34970 0.34995 0.35024 0.35096 0.35132 + Eigenvalues --- 0.35137 0.35141 0.35154 0.35160 0.35167 + Eigenvalues --- 0.35177 0.35185 0.35424 0.35676 0.37374 + Eigenvalues --- 0.41391 0.41530 0.41765 0.41895 0.42398 + Eigenvalues --- 0.42732 0.45088 0.45112 0.45805 0.45857 + Eigenvalues --- 0.46006 0.46010 0.46213 0.46430 0.46757 + Eigenvalues --- 0.47105 0.47802 0.50053 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 + RFO step: Lambda=-1.19501761D-06. + DidBck=F Rises=F RFO-DIIS coefs: 0.92979 0.16886 -0.11282 0.01417 + Iteration 1 RMS(Cart)= 0.00281282 RMS(Int)= 0.00000213 + Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000021 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63950 0.00006 -0.00039 0.00051 0.00012 2.63963 + R2 2.62924 -0.00004 -0.00038 0.00021 -0.00017 2.62907 + R3 2.68757 0.00018 -0.00012 0.00039 0.00028 2.68785 + R4 2.68053 0.00004 -0.00009 0.00015 0.00006 2.68059 + R5 2.61157 -0.00004 -0.00001 -0.00004 -0.00005 2.61152 + R6 2.04485 -0.00002 0.00003 -0.00007 -0.00004 2.04481 + R7 2.63704 0.00002 -0.00001 0.00004 0.00002 2.63707 + R8 2.04694 -0.00000 -0.00000 -0.00001 -0.00001 2.04693 + R9 2.63731 -0.00000 0.00000 -0.00002 -0.00002 2.63730 + R10 2.04513 0.00000 -0.00001 0.00001 0.00001 2.04514 + R11 2.61150 -0.00005 -0.00000 -0.00008 -0.00008 2.61142 + R12 2.04650 -0.00000 -0.00001 0.00000 -0.00001 2.04649 + R13 2.04507 0.00002 -0.00000 0.00004 0.00004 2.04511 + R14 2.68997 0.00027 -0.00011 0.00058 0.00047 2.69044 + R15 2.68273 0.00013 -0.00008 0.00032 0.00024 2.68296 + R16 2.60348 -0.00009 0.00001 -0.00019 -0.00019 2.60330 + R17 2.04488 -0.00002 0.00003 -0.00005 -0.00003 2.04485 + R18 2.65653 0.00004 -0.00007 0.00018 0.00011 2.65665 + R19 2.04621 0.00001 0.00002 -0.00002 0.00000 2.04621 + R20 2.78772 -0.00006 -0.00017 -0.00003 -0.00021 2.78751 + R21 2.65687 0.00002 -0.00007 0.00014 0.00007 2.65694 + R22 2.64836 0.00001 -0.00008 0.00013 0.00005 2.64841 + R23 2.64839 0.00001 -0.00007 0.00012 0.00005 2.64844 + R24 2.62310 -0.00003 0.00000 -0.00007 -0.00007 2.62303 + R25 2.04554 0.00001 0.00003 -0.00002 0.00001 2.04555 + R26 2.62832 0.00003 0.00001 0.00004 0.00005 2.62837 + R27 2.04640 0.00001 -0.00001 0.00002 0.00002 2.04641 + R28 2.62830 0.00003 0.00001 0.00005 0.00005 2.62835 + R29 2.04572 -0.00001 0.00000 -0.00003 -0.00003 2.04569 + R30 2.62310 -0.00003 0.00000 -0.00007 -0.00007 2.62303 + R31 2.04641 0.00001 -0.00001 0.00002 0.00002 2.04642 + R32 2.04561 0.00001 0.00002 -0.00001 0.00001 2.04562 + R33 2.60334 -0.00010 0.00001 -0.00021 -0.00020 2.60314 + R34 2.04573 0.00001 0.00002 -0.00001 0.00001 2.04574 + R35 2.04510 0.00003 -0.00001 0.00006 0.00005 2.04516 + A1 2.47395 -0.00022 0.00000 -0.00102 -0.00102 2.47293 + A2 2.11324 0.00007 -0.00007 0.00016 0.00010 2.11334 + A3 2.11572 0.00002 -0.00006 0.00020 0.00015 2.11587 + A4 2.05390 -0.00009 0.00012 -0.00036 -0.00023 2.05366 + A5 2.10694 0.00002 -0.00004 0.00011 0.00007 2.10701 + A6 2.07560 0.00000 -0.00000 -0.00002 -0.00002 2.07558 + A7 2.10062 -0.00002 0.00004 -0.00009 -0.00005 2.10058 + A8 2.10479 0.00001 -0.00001 0.00003 0.00002 2.10481 + A9 2.08626 -0.00001 0.00000 -0.00005 -0.00005 2.08621 + A10 2.09212 0.00000 0.00001 0.00003 0.00003 2.09215 + A11 2.08731 0.00000 -0.00000 -0.00000 -0.00000 2.08731 + A12 2.09768 0.00000 -0.00001 0.00003 0.00003 2.09770 + A13 2.09819 -0.00001 0.00000 -0.00003 -0.00002 2.09816 + A14 2.10458 0.00000 0.00001 -0.00005 -0.00003 2.10454 + A15 2.09159 -0.00000 0.00001 0.00001 0.00001 2.09161 + A16 2.08701 -0.00000 -0.00002 0.00004 0.00002 2.08703 + A17 2.10874 0.00006 -0.00008 0.00027 0.00019 2.10893 + A18 2.07213 -0.00005 0.00005 -0.00023 -0.00018 2.07195 + A19 2.10231 -0.00001 0.00003 -0.00004 -0.00000 2.10231 + A20 2.11930 0.00010 -0.00007 0.00029 0.00022 2.11952 + A21 2.12122 0.00006 -0.00006 0.00034 0.00028 2.12150 + A22 2.04232 -0.00016 0.00013 -0.00062 -0.00049 2.04183 + A23 2.11209 0.00004 -0.00005 0.00025 0.00019 2.11228 + A24 2.07569 -0.00000 0.00001 -0.00002 -0.00001 2.07568 + A25 2.09528 -0.00004 0.00004 -0.00023 -0.00019 2.09509 + A26 2.12339 0.00002 -0.00005 0.00015 0.00010 2.12349 + A27 2.07682 -0.00003 0.00008 -0.00029 -0.00022 2.07660 + A28 2.08237 0.00001 -0.00002 0.00015 0.00013 2.08250 + A29 2.11547 0.00001 -0.00002 0.00011 0.00009 2.11556 + A30 2.05126 -0.00000 0.00009 -0.00024 -0.00015 2.05111 + A31 2.11645 -0.00000 -0.00007 0.00013 0.00006 2.11651 + A32 2.11286 0.00000 -0.00007 0.00014 0.00007 2.11293 + A33 2.11229 0.00000 -0.00002 0.00008 0.00006 2.11234 + A34 2.05804 -0.00000 0.00010 -0.00022 -0.00012 2.05791 + A35 2.11255 -0.00000 -0.00004 0.00009 0.00005 2.11260 + A36 2.08582 0.00001 -0.00004 0.00015 0.00011 2.08594 + A37 2.08440 -0.00001 0.00008 -0.00024 -0.00016 2.08425 + A38 2.09971 0.00002 -0.00001 0.00011 0.00009 2.09980 + A39 2.08823 -0.00002 -0.00001 -0.00014 -0.00015 2.08808 + A40 2.09521 0.00001 0.00002 0.00004 0.00005 2.09526 + A41 2.08382 -0.00003 0.00001 -0.00018 -0.00016 2.08366 + A42 2.09968 0.00002 -0.00001 0.00009 0.00008 2.09976 + A43 2.09968 0.00002 -0.00001 0.00009 0.00008 2.09976 + A44 2.09959 0.00002 -0.00001 0.00010 0.00009 2.09967 + A45 2.09524 0.00001 0.00002 0.00004 0.00006 2.09529 + A46 2.08832 -0.00002 -0.00000 -0.00014 -0.00014 2.08818 + A47 2.11267 0.00000 -0.00004 0.00010 0.00006 2.11273 + A48 2.08568 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Item Value Threshold Converged? + Maximum Force 0.000273 0.000015 NO + RMS Force 0.000042 0.000010 NO + Maximum Displacement 0.009947 0.000060 NO + RMS Displacement 0.002813 0.000040 NO + Predicted change in Energy=-5.891495D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241410 0.058331 -0.701527 + 2 6 0 3.433247 -0.154746 -0.004920 + 3 6 0 3.495585 -1.071861 1.080478 + 4 6 0 4.681429 -1.285228 1.757278 + 5 6 0 5.845069 -0.613377 1.380563 + 6 6 0 5.808707 0.280583 0.309487 + 7 6 0 4.630487 0.509785 -0.375288 + 8 6 0 0.860179 0.013198 -0.541123 + 9 6 0 0.255334 0.176103 0.737392 + 10 6 0 -1.113852 0.139499 0.884987 + 11 6 0 -1.970119 -0.043046 -0.214950 + 12 6 0 -3.435118 -0.076307 -0.045980 + 13 6 0 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1.381958 0.000000 + 5 C 4.215762 2.819005 2.412536 1.395477 0.000000 + 6 C 3.714452 2.435401 2.788201 2.412181 1.395597 + 7 C 2.453147 1.418506 2.430816 2.787921 2.412409 + 8 C 1.391246 2.633704 3.279071 4.644406 5.379089 + 9 C 2.455373 3.280186 3.489176 4.771370 5.681732 + 10 C 3.712331 4.642696 4.769961 6.031254 7.017051 + 11 C 4.240756 5.408600 5.710562 7.048105 7.996755 + 12 C 5.715841 6.868935 7.091874 8.401878 9.404538 + 13 C 6.549280 7.811334 8.206410 9.550199 10.467748 + 14 C 7.917942 9.157943 9.484958 10.810439 11.772988 + 15 C 8.528544 9.665864 9.801582 11.069264 12.133134 + 16 C 7.918518 8.934729 8.902342 10.108950 11.243346 + 17 C 6.549944 7.548350 7.525466 8.748224 9.868223 + 18 C 3.710975 5.033160 5.576804 6.958107 7.781411 + 19 C 2.453268 3.816186 4.535188 5.905560 6.608312 + 20 H 2.678475 2.163931 1.082068 2.142902 3.394431 + 21 H 4.587201 3.416269 2.135122 1.083189 2.150893 + 22 H 5.297999 3.901246 3.391400 2.153483 1.082241 + 23 H 4.585925 3.413648 3.871148 3.393806 2.150477 + 24 H 2.674007 2.158341 3.410737 3.870130 3.395230 + 25 H 2.683571 3.049005 3.012768 4.132105 5.053303 + 26 H 4.578029 5.332835 5.275278 6.418223 7.455705 + 27 H 6.283163 7.616552 8.189288 9.555432 10.362550 + 28 H 8.631707 9.921709 10.347390 11.691541 12.599530 + 29 H 9.611075 10.744523 10.858451 12.113410 13.192722 + 30 H 8.632637 9.552117 9.378413 10.512721 11.705634 + 31 H 6.284254 7.128849 6.923091 8.069559 9.256162 + 32 H 4.576273 5.927916 6.523488 7.903486 8.697257 + 33 H 2.678399 4.001277 4.884893 6.199001 6.756641 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381902 0.000000 + 8 C 5.028216 3.806484 0.000000 + 9 C 5.570815 4.526739 1.423719 0.000000 + 10 C 6.947873 5.892609 2.438553 1.377605 0.000000 + 11 C 7.803198 6.625657 2.849586 2.430560 1.405837 + 12 C 9.257539 8.093574 4.324668 3.781113 2.510288 + 13 C 10.183915 8.940463 5.189507 4.877035 3.712485 + 14 C 11.534251 10.307435 6.547493 6.136664 4.881753 + 15 C 12.044621 10.897975 7.137367 6.507888 5.158297 + 16 C 11.286983 10.228766 6.545594 5.741489 4.378384 + 17 C 9.902863 8.849528 5.187070 4.369121 3.019768 + 18 C 7.421624 6.149475 2.436398 2.779693 2.404116 + 19 C 6.156152 4.859657 1.419763 2.424317 2.779437 + 20 H 3.870161 3.411269 3.047221 3.011645 4.131712 + 21 H 3.394243 3.871097 5.343101 5.281163 6.424455 + 22 H 2.153869 3.391492 6.449957 6.690676 8.005472 + 23 H 1.082956 2.135384 5.928660 6.525452 7.900301 + 24 H 2.144024 1.082224 3.984705 4.872541 6.180359 + 25 H 5.086503 4.233518 2.165243 1.082088 2.135696 + 26 H 7.512044 6.569371 3.412492 2.125029 1.082807 + 27 H 9.940914 8.638586 5.000930 4.944332 3.986979 + 28 H 12.277109 11.008761 7.294221 7.001007 5.805069 + 29 H 13.120210 11.978351 8.219898 7.574122 6.216128 + 30 H 11.861327 10.878168 7.291140 6.377139 5.040896 + 31 H 9.425083 8.473881 4.996155 4.017939 2.766076 + 32 H 8.280977 6.979725 3.409624 3.862037 3.388642 + 33 H 6.167106 4.845137 2.159506 3.406653 3.861644 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475086 0.000000 + 13 C 2.504660 1.401477 0.000000 + 14 C 3.781707 2.428404 1.388048 0.000000 + 15 C 4.287789 2.812703 2.410364 1.390873 0.000000 + 16 C 3.781502 2.428506 2.773878 2.401554 1.390864 + 17 C 2.504262 1.401495 2.401478 2.773717 2.410265 + 18 C 1.405992 2.511092 3.020459 4.379329 5.159558 + 19 C 2.430448 3.781490 4.370135 5.742601 6.508765 + 20 H 5.081858 6.383729 7.577371 8.800058 9.014949 + 21 H 7.495127 8.765827 9.993282 11.193130 11.326614 + 22 H 9.027161 10.416728 11.508093 12.799905 13.118022 + 23 H 8.724159 10.183285 11.049663 12.411057 12.975553 + 24 H 6.764486 8.222794 8.923357 10.304036 11.015995 + 25 H 3.407521 4.645029 5.798211 6.998154 7.255085 + 26 H 2.153979 2.719310 3.985826 4.945411 4.970554 + 27 H 2.715163 2.151885 1.082458 2.138787 3.386349 + 28 H 4.644976 3.404532 2.141507 1.082915 2.148417 + 29 H 5.370321 3.895235 3.392135 2.150824 1.082532 + 30 H 4.644663 3.404655 3.856751 3.385382 2.148432 + 31 H 2.714360 2.151843 3.386046 3.855914 3.386324 + 32 H 2.153698 2.720067 2.766894 4.029436 4.972356 + 33 H 3.408431 4.646980 5.036378 6.382524 7.258153 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388047 0.000000 + 18 C 4.883159 3.713663 0.000000 + 19 C 6.137173 4.877185 1.377523 0.000000 + 20 H 8.049622 6.691282 5.093375 4.240474 0.000000 + 21 H 10.273231 8.950948 7.535018 6.593853 2.462705 + 22 H 12.186820 10.821989 8.848394 7.685540 4.286314 + 23 H 12.261410 10.881147 8.284420 6.989952 4.953094 + 24 H 10.470521 9.114933 6.148731 4.834071 4.304714 + 25 H 6.380984 5.035695 3.861499 3.407035 2.607671 + 26 H 4.029376 2.767991 3.388908 3.861895 4.580842 + 27 H 3.856031 3.386065 2.766423 4.019414 7.675186 + 28 H 3.385363 3.856583 5.041701 6.378495 9.711221 + 29 H 2.150817 3.392064 6.217437 7.575081 10.053865 + 30 H 1.082921 2.141573 5.806588 7.001387 8.469597 + 31 H 2.138832 1.082495 3.988032 4.943932 6.023770 + 32 H 4.948370 3.988562 1.082557 2.125187 6.048121 + 33 H 7.002229 5.801949 2.136813 1.082250 4.740180 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479187 0.000000 + 23 H 4.289214 2.479110 0.000000 + 24 H 4.953308 4.287706 2.464989 0.000000 + 25 H 4.580936 5.999127 6.050861 4.732462 0.000000 + 26 H 6.685558 8.380276 8.471699 6.930501 2.443966 + 27 H 10.102489 11.426148 10.743317 8.498574 5.922710 + 28 H 12.124871 13.642629 13.113345 10.918837 7.892218 + 29 H 12.341469 14.169244 14.052396 12.093428 8.295014 + 30 H 10.572676 12.602347 12.861432 11.199212 6.899748 + 31 H 8.172793 10.162710 10.437839 8.859319 4.525298 + 32 H 8.488261 9.768109 9.106216 6.890137 4.943948 + 33 H 6.960979 7.826671 6.911399 4.668673 4.304670 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464412 0.000000 + 28 H 5.927756 2.455334 0.000000 + 29 H 5.965410 4.279624 2.479455 0.000000 + 30 H 4.530102 4.938945 4.283950 2.479478 0.000000 + 31 H 2.322763 4.286739 4.938821 4.279645 2.455472 + 32 H 4.289565 2.318762 4.529230 5.967328 5.931426 + 33 H 4.944142 4.524080 6.900493 8.298291 7.897101 + 31 32 33 + 31 H 0.000000 + 32 H 4.467832 0.000000 + 33 H 5.927161 2.446208 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311617 -1.006117 0.080805 + 2 6 0 3.550109 -0.361887 0.033458 + 3 6 0 3.703683 0.970070 0.508204 + 4 6 0 4.934947 1.596321 0.468125 + 5 6 0 6.055485 0.928883 -0.028137 + 6 6 0 5.929306 -0.383315 -0.486292 + 7 6 0 4.704753 -1.023107 -0.458217 + 8 6 0 0.944867 -0.746551 0.067232 + 9 6 0 0.418498 0.430612 -0.536257 + 10 6 0 -0.937257 0.674399 -0.553293 + 11 6 0 -1.856809 -0.229781 0.006404 + 12 6 0 -3.306882 0.039298 -0.021250 + 13 6 0 -4.231822 -0.999069 -0.195662 + 14 6 0 -5.596233 -0.745367 -0.222051 + 15 6 0 -6.071747 0.553208 -0.073339 + 16 6 0 -5.167344 1.595354 0.101274 + 17 6 0 -3.802888 1.341760 0.126260 + 18 6 0 -1.343031 -1.401610 0.589208 + 19 6 0 0.009858 -1.658670 0.623580 + 20 1 0 2.840872 1.485430 0.909242 + 21 1 0 5.029297 2.612250 0.831836 + 22 1 0 7.017298 1.424398 -0.053166 + 23 1 0 6.796884 -0.906053 -0.869497 + 24 1 0 4.608886 -2.040051 -0.815771 + 25 1 0 1.100668 1.130848 -1.000184 + 26 1 0 -1.303311 1.569257 -1.040844 + 27 1 0 -3.876326 -2.011209 -0.340256 + 28 1 0 -6.290361 -1.563636 -0.368087 + 29 1 0 -7.135876 0.750957 -0.093383 + 30 1 0 -5.526083 2.609323 0.227335 + 31 1 0 -3.112962 2.159623 0.290268 + 32 1 0 -2.023361 -2.106095 1.050491 + 33 1 0 0.379706 -2.561626 1.091713 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6176691 0.1300470 0.1224948 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6737978736 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6481471698 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000165 0.000003 0.000007 Ang= -0.02 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0544 S= 1.0180 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948464 A.U. after 9 cycles + NFock= 9 Conv=0.89D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000042132 -0.000017497 -0.000084768 + 2 6 -0.000069686 0.000073496 -0.000017668 + 3 6 0.000042883 -0.000053272 0.000061783 + 4 6 -0.000023029 0.000007307 -0.000012637 + 5 6 0.000010196 0.000001952 -0.000001454 + 6 6 -0.000008024 0.000007742 -0.000009917 + 7 6 0.000047008 -0.000030107 0.000039428 + 8 6 0.000228611 -0.000012419 -0.000039122 + 9 6 -0.000129645 0.000009652 0.000098135 + 10 6 0.000059435 0.000007122 0.000001195 + 11 6 -0.000052704 -0.000000758 -0.000001612 + 12 6 0.000025292 -0.000001793 -0.000004754 + 13 6 -0.000008918 0.000010346 -0.000000441 + 14 6 0.000011494 -0.000001325 0.000006461 + 15 6 -0.000023240 -0.000000752 0.000002212 + 16 6 0.000008835 0.000000836 -0.000008967 + 17 6 -0.000006042 -0.000008830 0.000004595 + 18 6 0.000043300 -0.000010113 -0.000021472 + 19 6 -0.000125632 0.000008463 0.000010231 + 20 1 0.000001499 -0.000000227 -0.000004499 + 21 1 -0.000003448 -0.000001954 0.000000660 + 22 1 0.000000879 0.000000276 0.000001688 + 23 1 -0.000000546 0.000000171 -0.000000686 + 24 1 -0.000009321 0.000005234 -0.000008695 + 25 1 0.000001892 0.000002489 -0.000000683 + 26 1 0.000002490 -0.000000671 0.000004081 + 27 1 -0.000001416 -0.000000403 -0.000002377 + 28 1 -0.000000142 0.000002616 -0.000005020 + 29 1 0.000003823 0.000000346 -0.000000486 + 30 1 0.000001191 -0.000002665 0.000004385 + 31 1 0.000000256 0.000000801 0.000001903 + 32 1 0.000001208 0.000003492 -0.000002277 + 33 1 0.000013635 0.000000446 -0.000009221 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000228611 RMS 0.000037850 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000120474 RMS 0.000017888 + Search for a local minimum. + Step number 8 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 + DE= -6.92D-07 DEPred=-5.89D-07 R= 1.17D+00 + Trust test= 1.17D+00 RLast= 5.89D-03 DXMaxT set to 8.49D-01 + ITU= 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00727 0.01034 0.01469 0.01747 0.01755 + Eigenvalues --- 0.01921 0.02025 0.02036 0.02051 0.02067 + Eigenvalues --- 0.02072 0.02077 0.02082 0.02106 0.02114 + Eigenvalues --- 0.02118 0.02120 0.02123 0.02132 0.02138 + Eigenvalues --- 0.02148 0.02149 0.02150 0.02151 0.02155 + Eigenvalues --- 0.02160 0.02172 0.02189 0.02239 0.02409 + Eigenvalues --- 0.10537 0.15264 0.15930 0.15992 0.15993 + Eigenvalues --- 0.15995 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16001 0.16004 0.16031 0.16094 0.16187 + Eigenvalues --- 0.20920 0.21837 0.22000 0.22001 0.22022 + Eigenvalues --- 0.22273 0.22638 0.23239 0.23638 0.24989 + Eigenvalues --- 0.25000 0.25024 0.26496 0.33946 0.34348 + Eigenvalues --- 0.34971 0.34993 0.35023 0.35074 0.35131 + Eigenvalues --- 0.35136 0.35141 0.35155 0.35160 0.35164 + Eigenvalues --- 0.35177 0.35183 0.35316 0.35695 0.36819 + Eigenvalues --- 0.41354 0.41486 0.41530 0.41798 0.41955 + Eigenvalues --- 0.42823 0.44634 0.45096 0.45120 0.45826 + Eigenvalues --- 0.45897 0.46017 0.46155 0.46269 0.46500 + Eigenvalues --- 0.46757 0.47468 0.49281 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 + RFO step: Lambda=-3.16463904D-07. + DidBck=F Rises=F RFO-DIIS coefs: 1.50748 -0.39769 -0.21097 0.10750 -0.00632 + Iteration 1 RMS(Cart)= 0.00112289 RMS(Int)= 0.00000039 + Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000011 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63963 0.00001 0.00041 -0.00032 0.00009 2.63972 + R2 2.62907 -0.00005 0.00022 -0.00040 -0.00018 2.62889 + R3 2.68785 0.00007 0.00027 -0.00010 0.00017 2.68802 + R4 2.68059 0.00001 0.00011 -0.00009 0.00002 2.68060 + R5 2.61152 -0.00002 -0.00001 -0.00005 -0.00006 2.61146 + R6 2.04481 -0.00000 -0.00006 0.00006 -0.00001 2.04481 + R7 2.63707 0.00001 0.00002 0.00001 0.00003 2.63709 + R8 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 + R9 2.63730 -0.00000 -0.00001 -0.00001 -0.00002 2.63728 + R10 2.04514 0.00000 0.00001 -0.00000 0.00001 2.04515 + R11 2.61142 -0.00001 -0.00004 -0.00000 -0.00004 2.61138 + R12 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 + R13 2.04511 0.00001 0.00002 0.00002 0.00004 2.04515 + R14 2.69044 0.00012 0.00037 -0.00001 0.00036 2.69080 + R15 2.68296 0.00006 0.00020 -0.00002 0.00019 2.68315 + R16 2.60330 -0.00004 -0.00011 -0.00001 -0.00013 2.60317 + R17 2.04485 0.00000 -0.00005 0.00006 0.00001 2.04486 + R18 2.65665 0.00003 0.00015 -0.00007 0.00008 2.65673 + R19 2.04621 0.00000 -0.00003 0.00004 0.00001 2.04622 + R20 2.78751 -0.00001 0.00008 -0.00018 -0.00010 2.78741 + R21 2.65694 0.00002 0.00013 -0.00010 0.00003 2.65697 + R22 2.64841 0.00001 0.00013 -0.00012 0.00002 2.64842 + R23 2.64844 0.00001 0.00012 -0.00011 0.00002 2.64846 + R24 2.62303 -0.00000 -0.00004 0.00003 -0.00002 2.62301 + R25 2.04555 0.00000 -0.00003 0.00004 0.00000 2.04555 + R26 2.62837 0.00001 0.00002 -0.00000 0.00002 2.62839 + R27 2.04641 0.00000 0.00001 0.00000 0.00002 2.04643 + R28 2.62835 0.00001 0.00002 -0.00000 0.00002 2.62837 + R29 2.04569 -0.00000 -0.00002 0.00000 -0.00002 2.04567 + R30 2.62303 -0.00000 -0.00005 0.00003 -0.00002 2.62301 + R31 2.04642 0.00000 0.00001 0.00000 0.00001 2.04644 + R32 2.04562 0.00000 -0.00003 0.00003 0.00001 2.04562 + R33 2.60314 -0.00003 -0.00013 0.00003 -0.00010 2.60304 + R34 2.04574 0.00000 -0.00003 0.00003 0.00000 2.04574 + R35 2.04516 0.00001 0.00003 0.00003 0.00006 2.04521 + A1 2.47293 -0.00011 -0.00060 -0.00029 -0.00089 2.47204 + A2 2.11334 0.00002 0.00012 -0.00008 0.00003 2.11337 + A3 2.11587 0.00002 0.00014 -0.00002 0.00012 2.11599 + A4 2.05366 -0.00003 -0.00026 0.00009 -0.00016 2.05350 + A5 2.10701 0.00001 0.00009 -0.00007 0.00003 2.10703 + A6 2.07558 -0.00000 -0.00002 -0.00002 -0.00004 2.07554 + A7 2.10058 -0.00000 -0.00007 0.00008 0.00001 2.10059 + A8 2.10481 0.00001 0.00001 0.00004 0.00005 2.10486 + A9 2.08621 -0.00001 -0.00001 -0.00005 -0.00006 2.08614 + A10 2.09215 -0.00000 0.00001 0.00001 0.00002 2.09217 + A11 2.08731 -0.00000 0.00000 -0.00003 -0.00003 2.08728 + A12 2.09770 0.00000 0.00002 0.00000 0.00002 2.09772 + A13 2.09816 0.00000 -0.00002 0.00003 0.00001 2.09817 + A14 2.10454 0.00000 -0.00002 -0.00001 -0.00003 2.10451 + A15 2.09161 0.00000 -0.00001 0.00003 0.00003 2.09163 + A16 2.08703 -0.00000 0.00003 -0.00002 0.00001 2.08704 + A17 2.10893 0.00002 0.00018 -0.00003 0.00014 2.10907 + A18 2.07195 -0.00002 -0.00016 0.00001 -0.00014 2.07180 + A19 2.10231 -0.00000 -0.00002 0.00002 0.00000 2.10231 + A20 2.11952 0.00003 0.00020 -0.00008 0.00012 2.11964 + A21 2.12150 0.00003 0.00023 -0.00001 0.00022 2.12172 + A22 2.04183 -0.00006 -0.00043 0.00009 -0.00034 2.04149 + A23 2.11228 0.00001 0.00018 -0.00008 0.00010 2.11238 + A24 2.07568 -0.00001 -0.00003 -0.00003 -0.00006 2.07562 + A25 2.09509 -0.00001 -0.00016 0.00011 -0.00004 2.09505 + A26 2.12349 0.00002 0.00012 -0.00002 0.00010 2.12359 + A27 2.07660 -0.00001 -0.00022 0.00011 -0.00011 2.07649 + A28 2.08250 -0.00000 0.00010 -0.00008 0.00002 2.08252 + A29 2.11556 0.00000 0.00010 -0.00006 0.00003 2.11560 + A30 2.05111 -0.00001 -0.00023 0.00013 -0.00010 2.05101 + A31 2.11651 0.00001 0.00013 -0.00006 0.00007 2.11658 + A32 2.11293 0.00001 0.00014 -0.00009 0.00005 2.11298 + A33 2.11234 -0.00000 0.00008 -0.00009 -0.00000 2.11234 + A34 2.05791 -0.00001 -0.00022 0.00017 -0.00005 2.05787 + A35 2.11260 0.00000 0.00010 -0.00008 0.00001 2.11261 + A36 2.08594 0.00000 0.00011 -0.00008 0.00004 2.08597 + A37 2.08425 -0.00000 -0.00021 0.00017 -0.00005 2.08420 + A38 2.09980 0.00001 0.00007 -0.00002 0.00005 2.09985 + A39 2.08808 -0.00001 -0.00009 0.00002 -0.00007 2.08801 + A40 2.09526 0.00000 0.00001 0.00001 0.00002 2.09528 + A41 2.08366 -0.00001 -0.00012 0.00004 -0.00008 2.08358 + A42 2.09976 0.00000 0.00006 -0.00002 0.00004 2.09980 + A43 2.09976 0.00000 0.00006 -0.00002 0.00004 2.09981 + A44 2.09967 0.00001 0.00007 -0.00002 0.00005 2.09972 + A45 2.09529 0.00000 0.00002 0.00001 0.00002 2.09532 + A46 2.08818 -0.00001 -0.00008 0.00002 -0.00007 2.08812 + A47 2.11273 0.00000 0.00010 -0.00009 0.00002 2.11274 + A48 2.08579 -0.00000 0.00009 -0.00007 0.00002 2.08581 + A49 2.08427 -0.00000 -0.00020 0.00016 -0.00004 2.08424 + A50 2.12323 0.00001 0.00009 -0.00008 0.00001 2.12324 + A51 2.08215 -0.00000 0.00009 -0.00005 0.00004 2.08219 + A52 2.07732 -0.00001 -0.00019 0.00014 -0.00005 2.07727 + A53 2.11428 0.00003 0.00026 -0.00003 0.00023 2.11451 + A54 2.07197 -0.00003 -0.00016 -0.00001 -0.00017 2.07180 + A55 2.09684 -0.00001 -0.00010 0.00004 -0.00006 2.09678 + D1 0.48162 0.00001 0.00076 0.00062 0.00138 0.48300 + D2 -2.68765 0.00000 0.00093 0.00017 0.00110 -2.68655 + D3 0.44602 -0.00001 -0.00066 -0.00075 -0.00140 0.44462 + D4 -2.72407 -0.00002 -0.00054 -0.00104 -0.00158 -2.72565 + D5 3.13204 -0.00000 0.00012 -0.00011 0.00001 3.13205 + D6 -0.00197 -0.00000 0.00022 -0.00030 -0.00007 -0.00205 + D7 0.01717 0.00000 -0.00004 0.00032 0.00028 0.01745 + D8 -3.11684 0.00000 0.00006 0.00013 0.00019 -3.11666 + D9 -3.12780 0.00000 -0.00005 0.00008 0.00003 -3.12777 + D10 0.01771 0.00000 -0.00004 0.00017 0.00013 0.01784 + D11 -0.01297 -0.00000 0.00011 -0.00035 -0.00024 -0.01321 + D12 3.13254 -0.00000 0.00012 -0.00026 -0.00013 3.13241 + D13 -0.01039 -0.00000 -0.00003 -0.00012 -0.00015 -0.01054 + D14 3.13813 -0.00000 0.00004 -0.00017 -0.00013 3.13800 + D15 3.12352 -0.00000 -0.00013 0.00007 -0.00007 3.12346 + D16 -0.01115 -0.00000 -0.00006 0.00002 -0.00004 -0.01119 + D17 -0.00112 -0.00000 0.00003 -0.00005 -0.00002 -0.00114 + D18 -3.13773 -0.00000 -0.00005 0.00003 -0.00003 -3.13776 + D19 3.13352 -0.00000 -0.00004 -0.00001 -0.00004 3.13348 + D20 -0.00309 -0.00000 -0.00012 0.00007 -0.00005 -0.00314 + D21 0.00536 0.00000 0.00004 0.00002 0.00006 0.00542 + D22 -3.13843 0.00000 -0.00007 0.00013 0.00006 -3.13837 + D23 -3.14121 0.00000 0.00013 -0.00006 0.00007 -3.14115 + D24 -0.00181 0.00000 0.00001 0.00005 0.00006 -0.00175 + D25 0.00195 0.00000 -0.00011 0.00019 0.00008 0.00202 + D26 3.13955 -0.00000 -0.00012 0.00009 -0.00003 3.13952 + D27 -3.13745 0.00000 -0.00000 0.00008 0.00008 -3.13738 + D28 0.00015 -0.00000 -0.00001 -0.00002 -0.00003 0.00012 + D29 3.13334 -0.00000 0.00008 -0.00003 0.00004 3.13339 + D30 0.00906 -0.00000 0.00016 -0.00022 -0.00006 0.00900 + D31 0.01900 0.00000 -0.00004 0.00025 0.00021 0.01921 + D32 -3.10528 0.00000 0.00004 0.00006 0.00010 -3.10518 + D33 -3.12593 0.00000 -0.00007 0.00007 -0.00001 -3.12594 + D34 0.03004 0.00000 -0.00010 0.00009 -0.00001 0.03003 + D35 -0.01162 -0.00000 0.00004 -0.00022 -0.00017 -0.01179 + D36 -3.13884 -0.00000 0.00002 -0.00020 -0.00017 -3.13901 + D37 -0.01347 -0.00000 0.00005 -0.00014 -0.00010 -0.01357 + D38 -3.11777 -0.00000 0.00016 -0.00032 -0.00016 -3.11793 + D39 3.11062 -0.00000 -0.00004 0.00005 0.00001 3.11063 + D40 0.00632 -0.00000 0.00008 -0.00013 -0.00005 0.00628 + D41 -3.13812 -0.00000 -0.00019 0.00009 -0.00010 -3.13821 + D42 -0.00014 -0.00000 -0.00005 -0.00001 -0.00006 -0.00020 + D43 -0.03394 -0.00000 -0.00031 0.00027 -0.00004 -0.03398 + D44 3.10403 -0.00000 -0.00018 0.00017 -0.00001 3.10403 + D45 2.51000 -0.00001 -0.00020 -0.00013 -0.00034 2.50966 + D46 -0.63171 -0.00001 -0.00019 -0.00013 -0.00032 -0.63203 + D47 -0.62785 -0.00001 -0.00034 -0.00003 -0.00037 -0.62822 + D48 2.51363 -0.00001 -0.00033 -0.00002 -0.00035 2.51327 + D49 0.00765 0.00000 0.00006 0.00004 0.00010 0.00775 + D50 3.11529 0.00000 -0.00013 0.00030 0.00017 3.11547 + D51 -3.13756 0.00000 0.00019 -0.00006 0.00013 -3.13743 + D52 -0.02991 0.00000 0.00001 0.00020 0.00021 -0.02971 + D53 -3.14123 0.00000 -0.00000 0.00001 0.00000 -3.14122 + D54 -0.03028 0.00000 -0.00008 0.00017 0.00008 -0.03020 + D55 0.00048 -0.00000 -0.00002 0.00001 -0.00001 0.00047 + D56 3.11143 0.00000 -0.00010 0.00016 0.00007 3.11149 + D57 -3.14077 0.00000 -0.00007 0.00009 0.00002 -3.14076 + D58 -0.02965 0.00000 -0.00011 0.00017 0.00006 -0.02959 + D59 0.00071 0.00000 -0.00006 0.00009 0.00003 0.00074 + D60 3.11183 0.00000 -0.00010 0.00017 0.00008 3.11191 + D61 -0.00116 -0.00000 0.00006 -0.00007 -0.00001 -0.00117 + D62 3.13096 0.00000 0.00008 -0.00003 0.00006 3.13102 + D63 -3.11214 -0.00000 0.00014 -0.00022 -0.00009 -3.11223 + D64 0.01998 -0.00000 0.00016 -0.00018 -0.00002 0.01996 + D65 0.00066 0.00000 -0.00003 0.00004 0.00001 0.00067 + D66 -3.14101 0.00000 -0.00003 0.00003 0.00000 -3.14100 + D67 -3.13142 -0.00000 -0.00006 -0.00000 -0.00006 -3.13148 + D68 0.01009 -0.00000 -0.00005 -0.00002 -0.00006 0.01003 + D69 0.00051 0.00000 -0.00004 0.00005 0.00001 0.00053 + D70 -3.13166 -0.00000 -0.00006 -0.00000 -0.00006 -3.13172 + D71 -3.14101 0.00000 -0.00004 0.00006 0.00002 -3.14099 + D72 0.01001 -0.00000 -0.00006 0.00001 -0.00005 0.00996 + D73 -0.00121 -0.00000 0.00008 -0.00012 -0.00003 -0.00124 + D74 -3.11236 -0.00000 0.00012 -0.00020 -0.00008 -3.11244 + D75 3.13100 -0.00000 0.00010 -0.00006 0.00004 3.13104 + D76 0.01985 -0.00000 0.00014 -0.00015 -0.00001 0.01984 + D77 -0.00152 0.00000 -0.00005 0.00008 0.00002 -0.00149 + D78 3.12550 0.00000 -0.00003 0.00005 0.00002 3.12552 + D79 -3.10926 -0.00000 0.00013 -0.00018 -0.00005 -3.10931 + D80 0.01776 -0.00000 0.00015 -0.00020 -0.00005 0.01771 + Item Value Threshold Converged? + Maximum Force 0.000120 0.000015 NO + RMS Force 0.000018 0.000010 NO + Maximum Displacement 0.004269 0.000060 NO + RMS Displacement 0.001123 0.000040 NO + Predicted change in Energy=-1.560499D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241716 0.057346 -0.703335 + 2 6 0 3.433095 -0.155089 -0.005654 + 3 6 0 3.494937 -1.071954 1.080105 + 4 6 0 4.680271 -1.284658 1.757940 + 5 6 0 5.844039 -0.612590 1.381961 + 6 6 0 5.808288 0.280926 0.310505 + 7 6 0 4.630551 0.509491 -0.375271 + 8 6 0 0.860617 0.012495 -0.542560 + 9 6 0 0.255923 0.175571 0.736219 + 10 6 0 -1.113163 0.139189 0.884170 + 11 6 0 -1.969888 -0.043167 -0.215495 + 12 6 0 -3.434781 -0.076298 -0.046032 + 13 6 0 -4.287171 0.475898 -1.011782 + 14 6 0 -5.665595 0.444869 -0.851665 + 15 6 0 -6.228128 -0.140405 0.277745 + 16 6 0 -5.396463 -0.693610 1.245645 + 17 6 0 -4.017996 -0.661294 1.086157 + 18 6 0 -1.378310 -0.188259 -1.482715 + 19 6 0 -0.011187 -0.163392 -1.649370 + 20 1 0 2.598786 -1.607708 1.364261 + 21 1 0 4.704580 -1.984817 2.584067 + 22 1 0 6.769543 -0.786849 1.915186 + 23 1 0 6.709720 0.802398 0.013392 + 24 1 0 4.604720 1.204273 -1.204648 + 25 1 0 0.889393 0.346042 1.596787 + 26 1 0 -1.538533 0.289112 1.868581 + 27 1 0 -3.863893 0.959231 -1.882956 + 28 1 0 -6.302555 0.887173 -1.607556 + 29 1 0 -7.303176 -0.165064 0.402314 + 30 1 0 -5.823083 -1.160196 2.124865 + 31 1 0 -3.385204 -1.120139 1.835048 + 32 1 0 -2.009666 -0.354648 -2.346218 + 33 1 0 0.418587 -0.292357 -2.634251 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396879 0.000000 + 3 C 2.454901 1.422441 0.000000 + 4 C 3.715562 2.437548 1.381926 0.000000 + 5 C 4.215922 2.819119 2.412553 1.395490 0.000000 + 6 C 3.714606 2.435489 2.788218 2.412166 1.395588 + 7 C 2.453283 1.418515 2.430783 2.787836 2.412360 + 8 C 1.391148 2.633248 3.278523 4.643776 5.378569 + 9 C 2.455538 3.279350 3.487949 4.769805 5.680248 + 10 C 3.712423 4.641859 4.768631 6.029485 7.015385 + 11 C 4.240955 5.408214 5.709754 7.047010 7.995846 + 12 C 5.715988 6.868447 7.090875 8.400507 9.403365 + 13 C 6.549556 7.811078 8.205671 9.549132 10.466911 + 14 C 7.918190 9.157611 9.484083 10.809174 11.771957 + 15 C 8.528768 9.665390 9.800488 11.067676 12.131755 + 16 C 7.918600 8.934027 8.900985 10.107044 11.241620 + 17 C 6.550016 7.547652 7.524150 8.746411 9.866590 + 18 C 3.711110 5.033133 5.576513 6.957753 7.781307 + 19 C 2.453422 3.816405 4.535242 5.905656 6.608662 + 20 H 2.678592 2.163988 1.082065 2.142877 3.394443 + 21 H 4.587280 3.416319 2.135055 1.083190 2.150915 + 22 H 5.298163 3.901363 3.391414 2.153508 1.082244 + 23 H 4.586051 3.413710 3.871163 3.393806 2.150483 + 24 H 2.674051 2.158277 3.410708 3.870067 3.395210 + 25 H 2.683781 3.047847 3.011069 4.129880 5.051103 + 26 H 4.578072 5.331712 5.273520 6.415801 7.453337 + 27 H 6.283579 7.616561 8.188884 9.554784 10.362154 + 28 H 8.631964 9.921456 10.346620 11.690418 12.598660 + 29 H 9.611290 10.744024 10.857306 12.111739 13.191257 + 30 H 8.632618 9.551240 9.376823 10.510497 11.703568 + 31 H 6.284273 7.128022 6.921604 8.067521 9.254286 + 32 H 4.576358 5.928044 6.523409 7.903435 8.697502 + 33 H 2.678531 4.001952 4.885503 6.199835 6.757813 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381881 0.000000 + 8 C 5.027845 3.806231 0.000000 + 9 C 5.569658 4.525957 1.423912 0.000000 + 10 C 6.946630 5.891822 2.438733 1.377538 0.000000 + 11 C 7.802675 6.625463 2.849882 2.430605 1.405879 + 12 C 9.256838 8.093277 4.324913 3.781091 2.510302 + 13 C 10.183553 8.940472 5.189859 4.877028 3.712456 + 14 C 11.533755 10.307364 6.547819 6.136633 4.881721 + 15 C 12.043833 10.897693 7.137688 6.507915 5.158371 + 16 C 11.285860 10.228188 6.545786 5.741468 4.378455 + 17 C 9.901781 8.848947 5.187251 4.369116 3.019871 + 18 C 7.421789 6.149772 2.436593 2.779704 2.404094 + 19 C 6.156689 4.860230 1.419862 2.424310 2.779340 + 20 H 3.870174 3.411242 3.046679 3.010569 4.130460 + 21 H 3.394237 3.871012 5.342387 5.279429 6.422397 + 22 H 2.153870 3.391456 6.449408 6.689055 8.003599 + 23 H 1.082954 2.135368 5.928325 6.524331 7.899089 + 24 H 2.144023 1.082246 3.984596 4.872087 6.179948 + 25 H 5.084711 4.232256 2.165384 1.082092 2.135613 + 26 H 7.510222 6.568183 3.412629 2.124901 1.082811 + 27 H 9.940948 8.638921 5.001396 4.944399 3.986975 + 28 H 12.276767 11.008814 7.294540 7.000949 5.804995 + 29 H 13.119369 11.978043 8.220209 7.574134 6.216190 + 30 H 11.859912 10.877362 7.291242 6.377062 5.040939 + 31 H 9.423773 8.473106 4.996286 4.017971 2.766269 + 32 H 8.281458 6.980247 3.409766 3.862051 3.388657 + 33 H 6.168397 4.846297 2.159513 3.406682 3.861577 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475035 0.000000 + 13 C 2.504656 1.401486 0.000000 + 14 C 3.781685 2.428413 1.388039 0.000000 + 15 C 4.287814 2.812780 2.410399 1.390883 0.000000 + 16 C 3.781457 2.428518 2.773851 2.401515 1.390875 + 17 C 2.504221 1.401504 2.401460 2.773686 2.410299 + 18 C 1.406009 2.511109 3.020655 4.379485 5.159675 + 19 C 2.430424 3.781438 4.370269 5.742704 6.508814 + 20 H 5.080964 6.382638 7.576503 8.799056 9.013762 + 21 H 7.493735 8.764078 9.991838 11.191432 11.324534 + 22 H 9.026102 10.415348 11.507067 12.798642 13.116347 + 23 H 8.723701 10.182659 11.049398 12.410664 12.974848 + 24 H 6.764614 8.222885 8.923758 10.304400 11.016182 + 25 H 3.407541 4.644965 5.798129 6.998039 7.255040 + 26 H 2.154031 2.719379 3.985774 4.945366 4.970669 + 27 H 2.715232 2.151917 1.082460 2.138752 3.386361 + 28 H 4.644930 3.404521 2.141464 1.082923 2.148446 + 29 H 5.370336 3.895302 3.392165 2.150849 1.082522 + 30 H 4.644583 3.404646 3.856732 3.385375 2.148462 + 31 H 2.714354 2.151866 3.386048 3.855887 3.386339 + 32 H 2.153737 2.720163 2.767229 4.029731 4.972575 + 33 H 3.408415 4.646935 5.036545 6.382663 7.258212 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388039 0.000000 + 18 C 4.883122 3.713598 0.000000 + 19 C 6.137054 4.877041 1.377468 0.000000 + 20 H 8.048207 6.689906 5.092877 4.240281 0.000000 + 21 H 10.270815 8.948674 7.534446 6.593788 2.462622 + 22 H 12.184772 10.820076 8.848251 7.685900 4.286320 + 23 H 12.260349 10.880124 8.284682 6.990574 4.953104 + 24 H 10.470413 9.114788 6.149237 4.834758 4.304685 + 25 H 6.380921 5.035665 3.861513 3.407066 2.606383 + 26 H 4.029568 2.768247 3.388914 3.861803 4.579265 + 27 H 3.856008 3.386072 2.766776 4.019725 7.674621 + 28 H 3.385356 3.856560 5.041858 6.378616 9.710304 + 29 H 2.150843 3.392094 6.217549 7.575125 10.052633 + 30 H 1.082929 2.141531 5.806488 7.001186 8.467978 + 31 H 2.138805 1.082498 3.987929 4.943736 6.022250 + 32 H 4.948410 3.988561 1.082559 2.125111 6.047780 + 33 H 7.002100 5.801795 2.136752 1.082279 4.740413 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479234 0.000000 + 23 H 4.289234 2.479134 0.000000 + 24 H 4.953245 4.287703 2.464985 0.000000 + 25 H 4.578567 5.996748 6.049100 4.731623 0.000000 + 26 H 6.682748 8.377588 8.469880 6.929778 2.443754 + 27 H 10.101507 11.425613 10.743464 8.499268 5.922697 + 28 H 12.123327 13.641547 13.113122 10.919320 7.892069 + 29 H 12.339277 14.167456 14.051637 12.093611 8.294949 + 30 H 10.569888 12.599903 12.860064 11.198904 6.899634 + 31 H 8.170269 10.160530 10.436574 8.858980 4.525332 + 32 H 8.488007 9.768361 9.106822 6.890829 4.943965 + 33 H 6.961681 7.827933 6.912804 4.669837 4.304752 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464347 0.000000 + 28 H 5.927657 2.455221 0.000000 + 29 H 5.965512 4.279622 2.479521 0.000000 + 30 H 4.530292 4.938930 4.283992 2.479546 0.000000 + 31 H 2.323210 4.286780 4.938802 4.279650 2.455372 + 32 H 4.289630 2.319277 4.529529 5.967547 5.931411 + 33 H 4.944079 4.524439 6.900663 8.298347 7.896884 + 31 32 33 + 31 H 0.000000 + 32 H 4.467781 0.000000 + 33 H 5.926946 2.446070 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311813 -1.007398 0.082072 + 2 6 0 3.549898 -0.362345 0.033890 + 3 6 0 3.702984 0.969794 0.508557 + 4 6 0 4.933786 1.596829 0.467633 + 5 6 0 6.054499 0.930103 -0.029229 + 6 6 0 5.928925 -0.382237 -0.487114 + 7 6 0 4.704809 -1.022785 -0.458232 + 8 6 0 0.945210 -0.747598 0.068153 + 9 6 0 0.419002 0.429867 -0.535342 + 10 6 0 -0.936638 0.673898 -0.552668 + 11 6 0 -1.856632 -0.230187 0.006560 + 12 6 0 -3.306573 0.039297 -0.021340 + 13 6 0 -4.231804 -0.998668 -0.196665 + 14 6 0 -5.596119 -0.744529 -0.223286 + 15 6 0 -6.071344 0.554085 -0.073894 + 16 6 0 -5.166629 1.595822 0.101630 + 17 6 0 -3.802261 1.341815 0.126824 + 18 6 0 -1.343219 -1.402300 0.589157 + 19 6 0 0.009559 -1.659604 0.623858 + 20 1 0 2.840095 1.484613 0.910114 + 21 1 0 5.027636 2.612861 0.831186 + 22 1 0 7.015958 1.426279 -0.054930 + 23 1 0 6.796612 -0.904483 -0.870739 + 24 1 0 4.609367 -2.039855 -0.815607 + 25 1 0 1.101388 1.130119 -0.998934 + 26 1 0 -1.302280 1.569002 -1.040083 + 27 1 0 -3.876630 -2.010859 -0.341721 + 28 1 0 -6.290410 -1.562553 -0.369982 + 29 1 0 -7.135398 0.752164 -0.094118 + 30 1 0 -5.525038 2.609855 0.228178 + 31 1 0 -3.112167 2.159410 0.291470 + 32 1 0 -2.023783 -2.106873 1.049963 + 33 1 0 0.379051 -2.562826 1.091827 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6168865 0.1300703 0.1225117 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6926633548 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6670093464 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63543. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000065 0.000006 0.000000 Ang= -0.01 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948650 A.U. after 9 cycles + NFock= 9 Conv=0.53D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63543. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000016366 -0.000014053 -0.000019029 + 2 6 0.000015580 0.000005705 0.000010827 + 3 6 0.000003488 0.000003055 0.000001553 + 4 6 -0.000001561 0.000002652 -0.000001169 + 5 6 0.000002820 0.000001207 0.000000063 + 6 6 0.000002957 -0.000004323 0.000006301 + 7 6 -0.000015996 0.000000075 -0.000002714 + 8 6 0.000019584 0.000011167 -0.000004688 + 9 6 -0.000015492 -0.000007162 0.000019127 + 10 6 0.000011837 -0.000001447 -0.000000314 + 11 6 -0.000002582 -0.000000594 -0.000002779 + 12 6 -0.000004091 0.000001376 0.000001312 + 13 6 0.000001937 0.000001874 -0.000004048 + 14 6 -0.000007412 -0.000001659 -0.000001249 + 15 6 0.000008393 -0.000000038 -0.000000855 + 16 6 -0.000007080 0.000001731 0.000002438 + 17 6 0.000002008 -0.000003664 0.000004054 + 18 6 0.000001518 0.000000982 0.000001542 + 19 6 0.000000420 0.000002805 -0.000006869 + 20 1 0.000002261 -0.000001967 -0.000002538 + 21 1 0.000001799 -0.000002707 0.000000734 + 22 1 -0.000001875 -0.000001487 0.000000459 + 23 1 -0.000000292 0.000000215 -0.000000761 + 24 1 -0.000000043 -0.000000663 0.000000159 + 25 1 0.000000872 0.000004467 -0.000003900 + 26 1 -0.000006504 0.000001048 0.000000242 + 27 1 0.000004572 -0.000000264 0.000001107 + 28 1 -0.000001249 0.000001650 0.000001932 + 29 1 -0.000000934 -0.000000090 -0.000000107 + 30 1 -0.000001670 -0.000001744 -0.000001640 + 31 1 0.000003496 0.000000838 -0.000002158 + 32 1 -0.000003209 0.000000961 0.000001215 + 33 1 0.000002814 0.000000053 0.000001756 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000019584 RMS 0.000005913 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000017913 RMS 0.000003152 + Search for a local minimum. + Step number 9 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 + DE= -1.86D-07 DEPred=-1.56D-07 R= 1.19D+00 + Trust test= 1.19D+00 RLast= 3.20D-03 DXMaxT set to 8.49D-01 + ITU= 0 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00703 0.00883 0.01397 0.01747 0.01753 + Eigenvalues --- 0.01922 0.02033 0.02036 0.02053 0.02067 + Eigenvalues --- 0.02073 0.02076 0.02080 0.02106 0.02117 + Eigenvalues --- 0.02119 0.02121 0.02123 0.02134 0.02138 + Eigenvalues --- 0.02148 0.02150 0.02151 0.02155 0.02158 + Eigenvalues --- 0.02164 0.02172 0.02189 0.02233 0.02445 + Eigenvalues --- 0.11033 0.15493 0.15834 0.15993 0.15993 + Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16017 0.16039 0.16070 0.16173 + Eigenvalues --- 0.21135 0.21802 0.22001 0.22001 0.22047 + Eigenvalues --- 0.22272 0.22734 0.23192 0.23671 0.24989 + Eigenvalues --- 0.25003 0.25026 0.26311 0.33053 0.34658 + Eigenvalues --- 0.34971 0.34993 0.35023 0.35063 0.35133 + Eigenvalues --- 0.35137 0.35142 0.35158 0.35161 0.35164 + Eigenvalues --- 0.35177 0.35189 0.35331 0.35751 0.36853 + Eigenvalues --- 0.40978 0.41398 0.41530 0.41839 0.41993 + Eigenvalues --- 0.42787 0.44476 0.45098 0.45139 0.45834 + Eigenvalues --- 0.45900 0.46017 0.46241 0.46258 0.46600 + Eigenvalues --- 0.46758 0.47756 0.49384 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 + RFO step: Lambda=-1.90166788D-08. + DidBck=F Rises=F RFO-DIIS coefs: 1.22546 -0.16433 -0.04847 -0.02667 0.01418 + RFO-DIIS coefs: -0.00017 + Iteration 1 RMS(Cart)= 0.00030699 RMS(Int)= 0.00000002 + Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63972 0.00001 0.00007 -0.00003 0.00004 2.63976 + R2 2.62889 -0.00001 -0.00001 -0.00002 -0.00003 2.62886 + R3 2.68802 0.00000 0.00008 -0.00006 0.00002 2.68804 + R4 2.68060 -0.00001 0.00002 -0.00004 -0.00002 2.68059 + R5 2.61146 -0.00000 -0.00002 0.00001 -0.00001 2.61146 + R6 2.04481 -0.00000 -0.00001 0.00001 -0.00000 2.04480 + R7 2.63709 -0.00000 0.00001 -0.00001 -0.00000 2.63709 + R8 2.04693 0.00000 -0.00000 0.00001 0.00001 2.04694 + R9 2.63728 -0.00000 -0.00000 -0.00000 -0.00000 2.63727 + R10 2.04515 -0.00000 0.00000 -0.00001 -0.00000 2.04514 + R11 2.61138 0.00001 -0.00002 0.00002 0.00001 2.61138 + R12 2.04649 0.00000 -0.00000 0.00000 -0.00000 2.04649 + R13 2.04515 -0.00000 0.00001 -0.00001 0.00000 2.04515 + R14 2.69080 0.00002 0.00013 -0.00007 0.00007 2.69087 + R15 2.68315 0.00000 0.00007 -0.00005 0.00002 2.68317 + R16 2.60317 -0.00000 -0.00004 0.00003 -0.00002 2.60315 + R17 2.04486 -0.00000 -0.00001 0.00000 -0.00000 2.04485 + R18 2.65673 0.00000 0.00003 -0.00003 0.00001 2.65673 + R19 2.04622 0.00000 -0.00000 0.00001 0.00001 2.04623 + R20 2.78741 0.00000 -0.00001 0.00000 -0.00000 2.78741 + R21 2.65697 0.00000 0.00002 -0.00002 -0.00000 2.65697 + R22 2.64842 0.00000 0.00002 -0.00002 -0.00000 2.64842 + R23 2.64846 0.00000 0.00002 -0.00001 0.00000 2.64846 + R24 2.62301 0.00001 -0.00001 0.00002 0.00001 2.62302 + R25 2.04555 0.00000 -0.00000 0.00001 0.00000 2.04556 + R26 2.62839 -0.00000 0.00001 -0.00001 -0.00000 2.62839 + R27 2.04643 0.00000 0.00001 -0.00000 0.00000 2.04643 + R28 2.62837 -0.00000 0.00001 -0.00001 -0.00000 2.62837 + R29 2.04567 0.00000 -0.00001 0.00001 0.00000 2.04567 + R30 2.62301 0.00000 -0.00001 0.00002 0.00001 2.62302 + R31 2.04644 0.00000 0.00001 -0.00000 0.00000 2.04644 + R32 2.04562 0.00000 -0.00000 0.00000 0.00000 2.04563 + R33 2.60304 0.00000 -0.00004 0.00004 -0.00000 2.60303 + R34 2.04574 0.00000 -0.00000 0.00001 0.00000 2.04574 + R35 2.04521 -0.00000 0.00002 -0.00001 0.00000 2.04521 + A1 2.47204 0.00000 -0.00026 0.00022 -0.00003 2.47201 + A2 2.11337 0.00001 0.00003 0.00001 0.00004 2.11341 + A3 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A21 2.12172 -0.00001 0.00008 -0.00009 -0.00001 2.12171 + A22 2.04149 -0.00000 -0.00013 0.00010 -0.00003 2.04146 + A23 2.11238 -0.00000 0.00005 -0.00004 0.00000 2.11239 + A24 2.07562 -0.00000 -0.00002 -0.00000 -0.00002 2.07560 + A25 2.09505 0.00000 -0.00003 0.00004 0.00002 2.09506 + A26 2.12359 0.00000 0.00003 -0.00003 0.00001 2.12360 + A27 2.07649 0.00001 -0.00005 0.00007 0.00003 2.07652 + A28 2.08252 -0.00001 0.00001 -0.00005 -0.00004 2.08248 + A29 2.11560 -0.00000 0.00002 -0.00002 -0.00000 2.11559 + A30 2.05101 0.00000 -0.00005 0.00004 -0.00000 2.05100 + A31 2.11658 0.00000 0.00003 -0.00002 0.00000 2.11658 + A32 2.11298 -0.00000 0.00003 -0.00004 -0.00001 2.11296 + A33 2.11234 -0.00000 0.00001 -0.00001 -0.00001 2.11234 + A34 2.05787 0.00000 -0.00003 0.00005 0.00002 2.05789 + A35 2.11261 -0.00000 0.00001 -0.00002 -0.00001 2.11260 + A36 2.08597 -0.00000 0.00002 -0.00004 -0.00002 2.08595 + A37 2.08420 0.00001 -0.00003 0.00006 0.00003 2.08423 + A38 2.09985 -0.00000 0.00002 -0.00003 -0.00001 2.09984 + A39 2.08801 0.00000 -0.00002 0.00004 0.00001 2.08802 + A40 2.09528 -0.00000 0.00001 -0.00001 -0.00000 2.09528 + A41 2.08358 0.00001 -0.00003 0.00005 0.00002 2.08359 + A42 2.09980 -0.00000 0.00002 -0.00002 -0.00001 2.09979 + A43 2.09981 -0.00000 0.00002 -0.00002 -0.00001 2.09980 + A44 2.09972 -0.00000 0.00002 -0.00003 -0.00001 2.09971 + A45 2.09532 -0.00000 0.00001 -0.00001 -0.00000 2.09531 + A46 2.08812 0.00000 -0.00002 0.00003 0.00001 2.08813 + A47 2.11274 -0.00000 0.00001 -0.00002 -0.00001 2.11273 + A48 2.08581 -0.00000 0.00001 -0.00003 -0.00002 2.08579 + A49 2.08424 0.00001 -0.00003 0.00006 0.00003 2.08427 + A50 2.12324 0.00000 0.00001 -0.00001 0.00000 2.12325 + A51 2.08219 -0.00000 0.00002 -0.00004 -0.00002 2.08216 + A52 2.07727 0.00000 -0.00003 0.00005 0.00002 2.07729 + A53 2.11451 -0.00000 0.00009 -0.00007 0.00001 2.11453 + A54 2.07180 -0.00000 -0.00006 0.00003 -0.00003 2.07177 + A55 2.09678 0.00000 -0.00002 0.00004 0.00002 2.09680 + D1 0.48300 0.00000 0.00042 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Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241704 0.056814 -0.703497 + 2 6 0 3.433092 -0.155331 -0.005702 + 3 6 0 3.495077 -1.072050 1.080183 + 4 6 0 4.680416 -1.284427 1.758105 + 5 6 0 5.844069 -0.612172 1.382106 + 6 6 0 5.808186 0.281190 0.310530 + 7 6 0 4.630432 0.509429 -0.375335 + 8 6 0 0.860627 0.012095 -0.542660 + 9 6 0 0.255941 0.175182 0.736161 + 10 6 0 -1.113138 0.138912 0.884127 + 11 6 0 -1.969904 -0.043322 -0.215531 + 12 6 0 -3.434796 -0.076303 -0.046038 + 13 6 0 -4.287127 0.476189 -1.011670 + 14 6 0 -5.665555 0.445305 -0.851526 + 15 6 0 -6.228128 -0.140132 0.277779 + 16 6 0 -5.396522 -0.693643 1.245554 + 17 6 0 -4.018049 -0.661462 1.086050 + 18 6 0 -1.378363 -0.188407 -1.482769 + 19 6 0 -0.011243 -0.163675 -1.649453 + 20 1 0 2.599040 -1.607999 1.364321 + 21 1 0 4.704838 -1.984510 2.584297 + 22 1 0 6.769578 -0.786192 1.915399 + 23 1 0 6.709526 0.802797 0.013374 + 24 1 0 4.604502 1.204088 -1.204814 + 25 1 0 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8.205827 9.549254 10.466892 + 14 C 7.918181 9.157596 9.484253 10.809314 11.771951 + 15 C 8.528760 9.665389 9.800665 11.067841 12.131789 + 16 C 7.918616 8.934064 8.901184 10.107245 11.241716 + 17 C 6.550032 7.547688 7.524340 8.746602 9.866684 + 18 C 3.711104 5.033182 5.576735 6.957969 7.781428 + 19 C 2.453410 3.816468 4.535453 5.905861 6.608796 + 20 H 2.678650 2.163990 1.082063 2.142870 3.394438 + 21 H 4.587332 3.416333 2.135055 1.083192 2.150912 + 22 H 5.298199 3.901378 3.391409 2.153503 1.082243 + 23 H 4.586046 3.413707 3.871151 3.393799 2.150483 + 24 H 2.674017 2.158261 3.410695 3.870060 3.395215 + 25 H 2.683831 3.047759 3.010985 4.129736 5.050922 + 26 H 4.578125 5.331691 5.273580 6.415805 7.453255 + 27 H 6.283517 7.616476 8.188980 9.554832 10.362050 + 28 H 8.631956 9.921432 10.346788 11.690546 12.598627 + 29 H 9.611282 10.744025 10.857488 12.111910 13.191294 + 30 H 8.632653 9.551307 9.377044 10.510738 11.703717 + 31 H 6.284271 7.128058 6.921780 8.067719 9.254411 + 32 H 4.576358 5.928130 6.523689 7.903726 8.697693 + 33 H 2.678490 4.002034 4.885734 6.200082 6.758002 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381885 0.000000 + 8 C 5.027791 3.806149 0.000000 + 9 C 5.569544 4.525850 1.423947 0.000000 + 10 C 6.946508 5.891699 2.438760 1.377529 0.000000 + 11 C 7.802610 6.625368 2.849910 2.430606 1.405883 + 12 C 9.256762 8.093171 4.324940 3.781087 2.510303 + 13 C 10.183397 8.940296 5.189867 4.876985 3.712413 + 14 C 11.533605 10.307193 6.547833 6.136598 4.881688 + 15 C 12.043729 10.897560 7.137698 6.507894 5.158357 + 16 C 11.285833 10.228121 6.545814 5.741487 4.378488 + 17 C 9.901763 8.848890 5.187278 4.369140 3.019914 + 18 C 7.421788 6.149716 2.436613 2.779712 2.404097 + 19 C 6.156719 4.860205 1.419874 2.424328 2.779345 + 20 H 3.870159 3.411226 3.046861 3.010720 4.130683 + 21 H 3.394229 3.871006 5.342494 5.279447 6.422487 + 22 H 2.153876 3.391466 6.449420 6.688969 8.003533 + 23 H 1.082954 2.135367 5.928238 6.524192 7.898925 + 24 H 2.144030 1.082248 3.984457 4.871962 6.179780 + 25 H 5.084526 4.232107 2.165400 1.082089 2.135612 + 26 H 7.510086 6.568063 3.412672 2.124913 1.082816 + 27 H 9.940702 8.638664 5.001363 4.944300 3.986876 + 28 H 12.276581 11.008615 7.294559 7.000903 5.804949 + 29 H 13.119263 11.977907 8.220220 7.574113 6.216177 + 30 H 11.859943 10.877344 7.291284 6.377113 5.041007 + 31 H 9.423796 8.473079 4.996289 4.018003 2.766333 + 32 H 8.281505 6.980225 3.409793 3.862061 3.388654 + 33 H 6.168477 4.846307 2.159506 3.406697 3.861583 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475034 0.000000 + 13 C 2.504646 1.401485 0.000000 + 14 C 3.781677 2.428410 1.388043 0.000000 + 15 C 4.287796 2.812763 2.410397 1.390883 0.000000 + 16 C 3.781455 2.428516 2.773865 2.401527 1.390874 + 17 C 2.504218 1.401506 2.401475 2.773700 2.410297 + 18 C 1.406009 2.511111 3.020683 4.379506 5.159658 + 19 C 2.430426 3.781440 4.370284 5.742717 6.508797 + 20 H 5.081279 6.382975 7.576837 8.799407 9.014105 + 21 H 7.493959 8.764334 9.992069 11.191690 11.324817 + 22 H 9.026143 10.415393 11.507044 12.798632 13.116384 + 23 H 8.723578 10.182515 11.049152 12.410418 12.974664 + 24 H 6.764431 8.222680 8.923464 10.304108 11.015937 + 25 H 3.407545 4.644964 5.798061 6.997982 7.255024 + 26 H 2.154016 2.719345 3.985667 4.945269 4.970618 + 27 H 2.715193 2.151904 1.082461 2.138777 3.386374 + 28 H 4.644929 3.404524 2.141474 1.082924 2.148444 + 29 H 5.370319 3.895285 3.392162 2.150844 1.082523 + 30 H 4.644590 3.404651 3.856746 3.385383 2.148460 + 31 H 2.714329 2.151855 3.386052 3.855901 3.386351 + 32 H 2.153724 2.720146 2.767273 4.029756 4.972536 + 33 H 3.408423 4.646948 5.036590 6.382704 7.258207 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388043 0.000000 + 18 C 4.883094 3.713564 0.000000 + 19 C 6.137032 4.877014 1.377467 0.000000 + 20 H 8.048550 6.690234 5.093221 4.240575 0.000000 + 21 H 10.271126 8.948964 7.534743 6.594049 2.462618 + 22 H 12.184877 10.820179 8.848380 7.686040 4.286309 + 23 H 12.260261 10.880053 8.284617 6.990550 4.953089 + 24 H 10.470251 9.114643 6.149063 4.834623 4.304668 + 25 H 6.380974 5.035728 3.861517 3.407076 2.606438 + 26 H 4.029602 2.768309 3.388906 3.861811 4.579488 + 27 H 3.856023 3.386076 2.766812 4.019733 7.674905 + 28 H 3.385363 3.856574 5.041909 6.378656 9.710663 + 29 H 2.150838 3.392091 6.217532 7.575108 10.052980 + 30 H 1.082930 2.141542 5.806451 7.001158 8.468325 + 31 H 2.138828 1.082499 3.987848 4.943663 6.022540 + 32 H 4.948342 3.988488 1.082560 2.125122 6.048172 + 33 H 7.002074 5.801761 2.136763 1.082281 4.740689 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479222 0.000000 + 23 H 4.289231 2.479151 0.000000 + 24 H 4.953240 4.287715 2.464984 0.000000 + 25 H 4.578460 5.996552 6.048905 4.731493 0.000000 + 26 H 6.682816 8.377489 8.469702 6.929624 2.443785 + 27 H 10.101662 11.425498 10.743116 8.498885 5.922549 + 28 H 12.123577 13.641504 13.112826 10.918990 7.891982 + 29 H 12.339571 14.167497 14.051447 12.093360 8.294934 + 30 H 10.570238 12.600069 12.860044 11.198796 6.899743 + 31 H 8.170561 10.160672 10.436560 8.858877 4.525441 + 32 H 8.488389 9.768569 9.106799 6.890665 4.943972 + 33 H 6.961978 7.828137 6.912830 4.669718 4.304757 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464176 0.000000 + 28 H 5.927528 2.455267 0.000000 + 29 H 5.965462 4.279639 2.479510 0.000000 + 30 H 4.530394 4.938946 4.283991 2.479535 0.000000 + 31 H 2.323378 4.286764 4.938817 4.279666 2.455416 + 32 H 4.289606 2.319390 4.529608 5.967507 5.931319 + 33 H 4.944089 4.524501 6.900745 8.298342 7.896840 + 31 32 33 + 31 H 0.000000 + 32 H 4.467656 0.000000 + 33 H 5.926853 2.446103 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311799 -1.007388 0.082545 + 2 6 0 3.549896 -0.362336 0.034070 + 3 6 0 3.703142 0.969840 0.508605 + 4 6 0 4.933950 1.596833 0.467362 + 5 6 0 6.054536 0.930042 -0.029696 + 6 6 0 5.928814 -0.382330 -0.487443 + 7 6 0 4.704680 -1.022837 -0.458244 + 8 6 0 0.945219 -0.747567 0.068496 + 9 6 0 0.419027 0.429959 -0.534978 + 10 6 0 -0.936605 0.673974 -0.552399 + 11 6 0 -1.856647 -0.230159 0.006683 + 12 6 0 -3.306587 0.039311 -0.021351 + 13 6 0 -4.231767 -0.998639 -0.197030 + 14 6 0 -5.596087 -0.744516 -0.223781 + 15 6 0 -6.071344 0.554059 -0.074149 + 16 6 0 -5.166680 1.595778 0.101740 + 17 6 0 -3.802307 1.341792 0.127051 + 18 6 0 -1.343278 -1.402314 0.589234 + 19 6 0 0.009497 -1.659608 0.624057 + 20 1 0 2.840374 1.484694 0.910374 + 21 1 0 5.027922 2.612877 0.830859 + 22 1 0 7.016000 1.426191 -0.055631 + 23 1 0 6.796398 -0.904648 -0.871202 + 24 1 0 4.609126 -2.039938 -0.815505 + 25 1 0 1.101447 1.130190 -0.998547 + 26 1 0 -1.302249 1.569080 -1.039820 + 27 1 0 -3.876523 -2.010781 -0.342266 + 28 1 0 -6.290352 -1.562506 -0.370792 + 29 1 0 -7.135399 0.752123 -0.094468 + 30 1 0 -5.525138 2.609768 0.228507 + 31 1 0 -3.112223 2.159343 0.291971 + 32 1 0 -2.023901 -2.106927 1.049897 + 33 1 0 0.378968 -2.562852 1.092003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6168526 0.1300696 0.1225113 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6901521063 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6644980602 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63543. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= -0.00 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948663 A.U. after 6 cycles + NFock= 6 Conv=0.53D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63543. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000007943 -0.000010323 -0.000004882 + 2 6 0.000015725 -0.000000094 0.000015105 + 3 6 -0.000003322 0.000005955 -0.000010334 + 4 6 0.000001605 -0.000000659 0.000001118 + 5 6 -0.000000556 0.000001858 -0.000002160 + 6 6 0.000003970 -0.000003166 0.000005149 + 7 6 -0.000014127 0.000000640 -0.000005104 + 8 6 -0.000004795 0.000006681 0.000003238 + 9 6 0.000001667 -0.000002793 0.000001755 + 10 6 0.000003180 0.000000394 0.000000368 + 11 6 0.000001981 -0.000000061 -0.000002485 + 12 6 -0.000003408 -0.000000551 0.000000705 + 13 6 0.000000224 0.000001207 -0.000001349 + 14 6 -0.000002948 0.000000078 -0.000000968 + 15 6 0.000005214 -0.000000005 -0.000000683 + 16 6 -0.000002523 -0.000000018 0.000001107 + 17 6 0.000000626 -0.000000922 0.000001386 + 18 6 -0.000001480 0.000000606 0.000001769 + 19 6 0.000007407 0.000002040 -0.000004406 + 20 1 -0.000000028 -0.000000843 -0.000000347 + 21 1 0.000000600 -0.000000419 0.000000100 + 22 1 -0.000000610 -0.000000642 0.000000179 + 23 1 -0.000000142 0.000000519 0.000000028 + 24 1 0.000001451 -0.000000299 0.000000963 + 25 1 0.000000967 0.000000757 -0.000001186 + 26 1 -0.000002618 -0.000000689 -0.000000269 + 27 1 0.000001774 -0.000000049 0.000000856 + 28 1 -0.000000553 0.000000267 0.000001171 + 29 1 -0.000000852 -0.000000056 -0.000000067 + 30 1 -0.000000821 -0.000000418 -0.000001220 + 31 1 0.000001529 0.000000337 -0.000001187 + 32 1 -0.000001142 0.000000247 0.000000434 + 33 1 -0.000000051 0.000000422 0.000001217 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000015725 RMS 0.000003767 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000010061 RMS 0.000001779 + Search for a local minimum. + Step number 10 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 10 + DE= -1.27D-08 DEPred=-9.42D-09 R= 1.35D+00 + Trust test= 1.35D+00 RLast= 1.09D-03 DXMaxT set to 8.49D-01 + ITU= 0 0 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00547 0.00723 0.01356 0.01747 0.01756 + Eigenvalues --- 0.01922 0.02033 0.02036 0.02066 0.02069 + Eigenvalues --- 0.02073 0.02079 0.02086 0.02106 0.02117 + Eigenvalues --- 0.02119 0.02122 0.02125 0.02134 0.02139 + Eigenvalues --- 0.02148 0.02150 0.02152 0.02155 0.02159 + Eigenvalues --- 0.02172 0.02182 0.02189 0.02271 0.02484 + Eigenvalues --- 0.10981 0.15136 0.15958 0.15986 0.15993 + Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16001 0.16003 0.16036 0.16127 0.16177 + Eigenvalues --- 0.21723 0.21950 0.21999 0.22001 0.22045 + Eigenvalues --- 0.22498 0.23002 0.23534 0.23755 0.24965 + Eigenvalues --- 0.24998 0.25010 0.26425 0.33154 0.34354 + Eigenvalues --- 0.34972 0.34989 0.35022 0.35042 0.35132 + Eigenvalues --- 0.35141 0.35144 0.35154 0.35159 0.35167 + Eigenvalues --- 0.35177 0.35184 0.35363 0.35718 0.37101 + Eigenvalues --- 0.41336 0.41529 0.41538 0.41928 0.42210 + Eigenvalues --- 0.42827 0.44736 0.45097 0.45188 0.45858 + Eigenvalues --- 0.46012 0.46059 0.46198 0.46384 0.46757 + Eigenvalues --- 0.47173 0.47678 0.50542 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 + RFO step: Lambda=-2.20955752D-09. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + RFO-DIIS uses 2 points instead of 7 + DidBck=F Rises=F RFO-DIIS coefs: 1.92512 -0.92512 0.00000 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00029670 RMS(Int)= 0.00000002 + Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63976 0.00001 0.00004 0.00000 0.00004 2.63979 + R2 2.62886 -0.00000 -0.00003 0.00001 -0.00002 2.62884 + R3 2.68804 -0.00001 0.00002 -0.00004 -0.00002 2.68802 + R4 2.68059 -0.00001 -0.00002 -0.00001 -0.00003 2.68056 + R5 2.61146 0.00000 -0.00001 0.00001 0.00000 2.61146 + R6 2.04480 0.00000 -0.00000 0.00000 -0.00000 2.04480 + R7 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 + R8 2.04694 0.00000 0.00001 -0.00000 0.00000 2.04694 + R9 2.63727 -0.00000 -0.00000 -0.00000 -0.00001 2.63727 + R10 2.04514 -0.00000 -0.00000 0.00000 -0.00000 2.04514 + R11 2.61138 0.00000 0.00001 0.00001 0.00001 2.61140 + R12 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 + R13 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 + R14 2.69087 -0.00000 0.00006 -0.00004 0.00002 2.69089 + R15 2.68317 -0.00000 0.00002 -0.00002 0.00001 2.68318 + R16 2.60315 -0.00000 -0.00002 0.00001 -0.00001 2.60314 + R17 2.04485 -0.00000 -0.00000 0.00000 -0.00000 2.04485 + R18 2.65673 0.00000 0.00001 -0.00000 0.00001 2.65674 + R19 2.04623 0.00000 0.00001 -0.00000 0.00000 2.04623 + R20 2.78741 0.00000 -0.00000 0.00001 0.00000 2.78741 + R21 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 + R22 2.64842 0.00000 -0.00000 0.00000 0.00000 2.64842 + R23 2.64846 -0.00000 0.00000 -0.00000 0.00000 2.64846 + R24 2.62302 0.00000 0.00001 -0.00000 0.00000 2.62303 + R25 2.04556 -0.00000 0.00000 -0.00000 0.00000 2.04556 + R26 2.62839 -0.00000 -0.00000 -0.00000 -0.00000 2.62839 + R27 2.04643 -0.00000 0.00000 -0.00000 -0.00000 2.04643 + R28 2.62837 -0.00000 -0.00000 -0.00000 -0.00000 2.62837 + R29 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 + R30 2.62302 0.00000 0.00001 -0.00000 0.00000 2.62303 + R31 2.04644 -0.00000 0.00000 -0.00000 -0.00000 2.04644 + R32 2.04563 -0.00000 0.00000 -0.00000 0.00000 2.04563 + R33 2.60303 0.00000 -0.00000 0.00000 0.00000 2.60304 + R34 2.04574 0.00000 0.00000 -0.00000 0.00000 2.04574 + R35 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04521 + A1 2.47201 0.00001 -0.00003 0.00003 0.00000 2.47201 + A2 2.11341 0.00000 0.00004 -0.00002 0.00002 2.11343 + A3 2.11597 -0.00001 -0.00002 -0.00001 -0.00003 2.11594 + A4 2.05348 0.00000 -0.00002 0.00003 0.00001 2.05350 + A5 2.10704 -0.00000 0.00001 -0.00001 -0.00000 2.10704 + A6 2.07554 0.00000 -0.00001 0.00001 0.00000 2.07554 + A7 2.10058 0.00000 -0.00000 0.00000 -0.00000 2.10058 + A8 2.10486 -0.00000 0.00000 -0.00001 -0.00000 2.10486 + A9 2.08614 0.00000 0.00000 0.00000 0.00001 2.08615 + A10 2.09216 -0.00000 -0.00001 0.00000 -0.00000 2.09216 + A11 2.08727 -0.00000 -0.00001 0.00001 -0.00000 2.08727 + A12 2.09772 -0.00000 -0.00000 -0.00000 -0.00001 2.09771 + A13 2.09819 0.00000 0.00002 -0.00001 0.00001 2.09820 + A14 2.10451 -0.00000 0.00000 -0.00001 -0.00000 2.10451 + A15 2.09164 0.00000 0.00000 0.00000 0.00001 2.09164 + A16 2.08703 -0.00000 -0.00001 0.00000 -0.00000 2.08703 + A17 2.10908 -0.00000 0.00001 -0.00002 -0.00001 2.10907 + A18 2.07179 0.00000 -0.00001 0.00002 0.00001 2.07180 + A19 2.10231 -0.00000 0.00000 -0.00001 -0.00001 2.10230 + A20 2.11968 0.00000 0.00004 -0.00002 0.00002 2.11970 + A21 2.12171 -0.00000 -0.00001 -0.00001 -0.00002 2.12169 + A22 2.04146 0.00000 -0.00003 0.00004 0.00001 2.04147 + A23 2.11239 -0.00000 0.00000 -0.00001 -0.00001 2.11238 + A24 2.07560 -0.00000 -0.00002 0.00001 -0.00001 2.07559 + A25 2.09506 0.00000 0.00001 0.00001 0.00002 2.09508 + A26 2.12360 -0.00000 0.00001 -0.00001 0.00000 2.12360 + A27 2.07652 0.00000 0.00002 0.00000 0.00003 2.07654 + A28 2.08248 -0.00000 -0.00003 0.00001 -0.00003 2.08245 + A29 2.11559 -0.00000 -0.00000 -0.00001 -0.00001 2.11558 + A30 2.05100 0.00000 -0.00000 0.00001 0.00001 2.05101 + A31 2.11658 0.00000 0.00000 -0.00000 0.00000 2.11659 + A32 2.11296 -0.00000 -0.00001 0.00000 -0.00001 2.11296 + A33 2.11234 -0.00000 -0.00001 -0.00000 -0.00001 2.11233 + A34 2.05789 0.00000 0.00002 -0.00000 0.00002 2.05790 + A35 2.11260 -0.00000 -0.00001 0.00000 -0.00001 2.11260 + A36 2.08595 -0.00000 -0.00002 0.00000 -0.00002 2.08593 + A37 2.08423 0.00000 0.00003 -0.00000 0.00003 2.08426 + A38 2.09984 -0.00000 -0.00001 -0.00000 -0.00001 2.09983 + A39 2.08802 0.00000 0.00001 0.00000 0.00001 2.08804 + A40 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 + A41 2.08359 0.00000 0.00002 0.00000 0.00002 2.08361 + A42 2.09979 -0.00000 -0.00001 -0.00000 -0.00001 2.09978 + A43 2.09980 -0.00000 -0.00001 -0.00000 -0.00001 2.09979 + A44 2.09971 -0.00000 -0.00001 -0.00000 -0.00001 2.09970 + A45 2.09531 -0.00000 -0.00000 -0.00000 -0.00000 2.09531 + A46 2.08813 0.00000 0.00001 0.00000 0.00001 2.08814 + A47 2.11273 -0.00000 -0.00001 0.00000 -0.00001 2.11272 + A48 2.08579 -0.00000 -0.00002 0.00000 -0.00002 2.08577 + A49 2.08427 0.00000 0.00003 -0.00000 0.00003 2.08429 + A50 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 + A51 2.08216 -0.00000 -0.00002 0.00001 -0.00001 2.08215 + A52 2.07729 0.00000 0.00002 -0.00000 0.00001 2.07730 + A53 2.11453 -0.00000 0.00001 -0.00002 -0.00001 2.11452 + A54 2.07177 0.00000 -0.00003 0.00002 -0.00001 2.07176 + A55 2.09680 0.00000 0.00002 -0.00000 0.00001 2.09681 + D1 0.48344 0.00000 0.00041 0.00002 0.00044 0.48388 + D2 -2.68610 0.00000 0.00042 -0.00000 0.00041 -2.68569 + D3 0.44408 -0.00000 -0.00050 -0.00007 -0.00057 0.44351 + D4 -2.72618 -0.00000 -0.00049 -0.00007 -0.00056 -2.72675 + D5 3.13207 0.00000 0.00001 0.00000 0.00001 3.13208 + D6 -0.00197 0.00000 0.00007 -0.00005 0.00003 -0.00194 + D7 0.01745 0.00000 0.00001 0.00003 0.00004 0.01749 + D8 -3.11658 0.00000 0.00007 -0.00002 0.00005 -3.11653 + D9 -3.12778 -0.00000 -0.00001 -0.00000 -0.00001 -3.12780 + D10 0.01782 -0.00000 -0.00002 0.00002 -0.00000 0.01782 + D11 -0.01321 -0.00000 -0.00001 -0.00003 -0.00004 -0.01325 + D12 3.13239 -0.00000 -0.00002 -0.00001 -0.00003 3.13236 + D13 -0.01054 -0.00000 -0.00000 -0.00001 -0.00001 -0.01055 + D14 3.13805 -0.00000 0.00004 -0.00005 -0.00000 3.13804 + D15 3.12339 -0.00000 -0.00006 0.00004 -0.00003 3.12336 + D16 -0.01121 -0.00000 -0.00002 0.00000 -0.00002 -0.01123 + D17 -0.00115 -0.00000 -0.00001 -0.00001 -0.00001 -0.00116 + D18 -3.13775 0.00000 0.00001 -0.00001 -0.00000 -3.13775 + D19 3.13343 -0.00000 -0.00005 0.00003 -0.00002 3.13341 + D20 -0.00317 -0.00000 -0.00003 0.00002 -0.00001 -0.00318 + D21 0.00543 0.00000 0.00001 0.00000 0.00001 0.00545 + D22 -3.13834 0.00000 0.00002 -0.00001 0.00001 -3.13833 + D23 -3.14116 -0.00000 -0.00001 0.00001 0.00000 -3.14115 + D24 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 + D25 0.00202 0.00000 -0.00000 0.00001 0.00001 0.00203 + D26 3.13953 0.00000 0.00001 -0.00001 0.00000 3.13953 + D27 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0.00003 -0.00001 -3.10935 + D80 0.01768 -0.00000 -0.00003 0.00001 -0.00001 0.01766 + Item Value Threshold Converged? + Maximum Force 0.000010 0.000015 YES + RMS Force 0.000002 0.000010 YES + Maximum Displacement 0.001243 0.000060 NO + RMS Displacement 0.000297 0.000040 NO + Predicted change in Energy=-3.912597D-09 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241681 0.056286 -0.703611 + 2 6 0 3.433087 -0.155570 -0.005721 + 3 6 0 3.495203 -1.072136 1.080271 + 4 6 0 4.680555 -1.284193 1.758272 + 5 6 0 5.844092 -0.611763 1.382229 + 6 6 0 5.808081 0.281432 0.310524 + 7 6 0 4.630303 0.509349 -0.375420 + 8 6 0 0.860614 0.011705 -0.542735 + 9 6 0 0.255961 0.174756 0.736118 + 10 6 0 -1.113115 0.138610 0.884090 + 11 6 0 -1.969912 -0.043458 -0.215577 + 12 6 0 -3.434805 -0.076307 -0.046059 + 13 6 0 -4.287087 0.476458 -1.011579 + 14 6 0 -5.665518 0.445705 -0.851407 + 15 6 0 -6.228118 -0.139871 0.277811 + 16 6 0 -5.396564 -0.693649 1.245476 + 17 6 0 -4.018089 -0.661596 1.085947 + 18 6 0 -1.378406 -0.188501 -1.482835 + 19 6 0 -0.011284 -0.163895 -1.649536 + 20 1 0 2.599262 -1.608238 1.364429 + 21 1 0 4.705086 -1.984165 2.584556 + 22 1 0 6.769609 -0.785534 1.915587 + 23 1 0 6.709330 0.803170 0.013321 + 24 1 0 4.604278 1.203880 -1.205002 + 25 1 0 0.889501 0.345155 1.596645 + 26 1 0 -1.538494 0.288544 1.868502 + 27 1 0 -3.863674 0.960002 -1.882573 + 28 1 0 -6.302425 0.888486 -1.607064 + 29 1 0 -7.303169 -0.164319 0.402417 + 30 1 0 -5.823284 -1.160501 2.124507 + 31 1 0 -3.385325 -1.120847 1.834614 + 32 1 0 -2.009859 -0.354631 -2.346321 + 33 1 0 0.418458 -0.292845 -2.634434 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396919 0.000000 + 3 C 2.454972 1.422438 0.000000 + 4 C 3.715624 2.437548 1.381924 0.000000 + 5 C 4.215968 2.819124 2.412552 1.395489 0.000000 + 6 C 3.714616 2.435483 2.788201 2.412151 1.395581 + 7 C 2.453261 1.418492 2.430758 2.787824 2.412365 + 8 C 1.391120 2.633246 3.278707 4.643914 5.378592 + 9 C 2.455594 3.279264 3.487960 4.769734 5.680078 + 10 C 3.712442 4.641795 4.768751 6.029526 7.015265 + 11 C 4.240948 5.408235 5.710068 7.047284 7.995912 + 12 C 5.715982 6.868468 7.091213 8.400814 9.403439 + 13 C 6.549519 7.811037 8.205974 9.549376 10.466869 + 14 C 7.918161 9.157583 9.484409 10.809450 11.771937 + 15 C 8.528726 9.665378 9.800818 11.067990 12.131805 + 16 C 7.918594 8.934078 8.901351 10.107424 11.241786 + 17 C 6.550007 7.547703 7.524502 8.746774 9.866757 + 18 C 3.711084 5.033232 5.576952 6.958185 7.781531 + 19 C 2.453387 3.816529 4.535659 5.906064 6.608905 + 20 H 2.678674 2.163982 1.082063 2.142871 3.394437 + 21 H 4.587358 3.416325 2.135062 1.083193 2.150911 + 22 H 5.298206 3.901366 3.391405 2.153498 1.082242 + 23 H 4.586035 3.413695 3.871146 3.393799 2.150484 + 24 H 2.673991 2.158256 3.410685 3.870055 3.395212 + 25 H 2.683843 3.047643 3.010819 4.129526 5.050707 + 26 H 4.578148 5.331657 5.273600 6.415779 7.453160 + 27 H 6.283472 7.616417 8.189084 9.554895 10.361955 + 28 H 8.631948 9.921419 10.346947 11.690675 12.598591 + 29 H 9.611250 10.744015 10.857645 12.112065 13.191313 + 30 H 8.632641 9.551343 9.377229 10.510950 11.703836 + 31 H 6.284220 7.128066 6.921926 8.067895 9.254510 + 32 H 4.576346 5.928212 6.523960 7.904013 8.697859 + 33 H 2.678454 4.002121 4.885969 6.200332 6.758166 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381893 0.000000 + 8 C 5.027746 3.806073 0.000000 + 9 C 5.569430 4.525741 1.423958 0.000000 + 10 C 6.946390 5.891575 2.438758 1.377524 0.000000 + 11 C 7.802532 6.625253 2.849904 2.430607 1.405887 + 12 C 9.256677 8.093049 4.324935 3.781083 2.510301 + 13 C 10.183242 8.940113 5.189859 4.876962 3.712385 + 14 C 11.533453 10.307013 6.547826 6.136575 4.881662 + 15 C 12.043615 10.897408 7.137675 6.507866 5.158332 + 16 C 11.285787 10.228028 6.545800 5.741481 4.378492 + 17 C 9.901727 8.848807 5.187262 4.369138 3.019925 + 18 C 7.421764 6.149630 2.436613 2.779724 2.404104 + 19 C 6.156717 4.860140 1.419877 2.424346 2.779353 + 20 H 3.870153 3.411213 3.047029 3.010797 4.130853 + 21 H 3.394224 3.871003 5.342604 5.279430 6.422556 + 22 H 2.153875 3.391469 6.449431 6.688865 8.003459 + 23 H 1.082954 2.135370 5.928161 6.524057 7.898768 + 24 H 2.144032 1.082247 3.984331 4.871848 6.179619 + 25 H 5.084348 4.231973 2.165403 1.082088 2.135619 + 26 H 7.509961 6.567952 3.412686 2.124926 1.082818 + 27 H 9.940472 8.638417 5.001333 4.944244 3.986814 + 28 H 12.276401 11.008416 7.294565 7.000881 5.804920 + 29 H 13.119147 11.977755 8.220198 7.574086 6.216152 + 30 H 11.859948 10.877293 7.291278 6.377127 5.041033 + 31 H 9.423797 8.473020 4.996244 4.017990 2.766345 + 32 H 8.281521 6.980162 3.409801 3.862075 3.388656 + 33 H 6.168518 4.846266 2.159504 3.406711 3.861590 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475035 0.000000 + 13 C 2.504642 1.401486 0.000000 + 14 C 3.781675 2.428407 1.388046 0.000000 + 15 C 4.287779 2.812744 2.410392 1.390882 0.000000 + 16 C 3.781451 2.428512 2.773876 2.401538 1.390873 + 17 C 2.504215 1.401506 2.401487 2.773712 2.410293 + 18 C 1.406008 2.511113 3.020708 4.379525 5.159646 + 19 C 2.430425 3.781443 4.370301 5.742732 6.508784 + 20 H 5.081566 6.383280 7.577149 8.799727 9.014405 + 21 H 7.494177 8.764581 9.992299 11.191941 11.325081 + 22 H 9.026171 10.415427 11.507018 12.798616 13.116406 + 23 H 8.723441 10.182362 11.048908 12.410173 12.974470 + 24 H 6.764228 8.222462 8.923168 10.303813 11.015680 + 25 H 3.407552 4.644969 5.798029 6.997953 7.255004 + 26 H 2.154004 2.719312 3.985592 4.945193 4.970555 + 27 H 2.715169 2.151894 1.082462 2.138795 3.386381 + 28 H 4.644936 3.404527 2.141485 1.082923 2.148440 + 29 H 5.370304 3.895268 3.392157 2.150839 1.082524 + 30 H 4.644595 3.404653 3.856756 3.385388 2.148455 + 31 H 2.714304 2.151846 3.386056 3.855914 3.386359 + 32 H 2.153716 2.720136 2.767311 4.029782 4.972514 + 33 H 3.408426 4.646957 5.036630 6.382742 7.258205 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388045 0.000000 + 18 C 4.883077 3.713541 0.000000 + 19 C 6.137016 4.876993 1.377468 0.000000 + 20 H 8.048842 6.690517 5.093566 4.240880 0.000000 + 21 H 10.271411 8.949235 7.535049 6.594321 2.462626 + 22 H 12.184960 10.820263 8.848495 7.686160 4.286304 + 23 H 12.260153 10.879963 8.284526 6.990492 4.953084 + 24 H 10.470066 9.114475 6.148855 4.834442 4.304657 + 25 H 6.380991 5.035752 3.861527 3.407086 2.606328 + 26 H 4.029587 2.768312 3.388903 3.861822 4.579618 + 27 H 3.856034 3.386079 2.766840 4.019746 7.675182 + 28 H 3.385368 3.856586 5.041953 6.378696 9.710996 + 29 H 2.150833 3.392086 6.217522 7.575097 10.053284 + 30 H 1.082929 2.141551 5.806431 7.001140 8.468617 + 31 H 2.138846 1.082499 3.987789 4.943603 6.022782 + 32 H 4.948303 3.988443 1.082562 2.125133 6.048570 + 33 H 7.002058 5.801738 2.136770 1.082280 4.740999 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479212 0.000000 + 23 H 4.289229 2.479159 0.000000 + 24 H 4.953237 4.287716 2.464980 0.000000 + 25 H 4.578251 5.996319 6.048727 4.731406 0.000000 + 26 H 6.682831 8.377376 8.469542 6.929496 2.443823 + 27 H 10.101832 11.425394 10.742785 8.498517 5.922472 + 28 H 12.123824 13.641462 13.112540 10.918667 7.891943 + 29 H 12.339845 14.167522 14.051248 12.093100 8.294914 + 30 H 10.570556 12.600206 12.859998 11.198659 6.899792 + 31 H 8.170831 10.160791 10.436523 8.858745 4.525475 + 32 H 8.488782 9.768756 9.106738 6.890455 4.943983 + 33 H 6.962299 7.828318 6.912810 4.669534 4.304759 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464066 0.000000 + 28 H 5.927439 2.455306 0.000000 + 29 H 5.965398 4.279650 2.479496 0.000000 + 30 H 4.530419 4.938956 4.283987 2.479522 0.000000 + 31 H 2.323427 4.286750 4.938830 4.279677 2.455454 + 32 H 4.289591 2.319472 4.529676 5.967488 5.931267 + 33 H 4.944099 4.524552 6.900819 8.298343 7.896815 + 31 32 33 + 31 H 0.000000 + 32 H 4.467573 0.000000 + 33 H 5.926781 2.446130 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311775 -1.007333 0.082997 + 2 6 0 3.549895 -0.362303 0.034236 + 3 6 0 3.703285 0.969891 0.508642 + 4 6 0 4.934109 1.596837 0.467091 + 5 6 0 6.054565 0.929961 -0.030147 + 6 6 0 5.928699 -0.382445 -0.487743 + 7 6 0 4.704538 -1.022903 -0.458234 + 8 6 0 0.945207 -0.747514 0.068821 + 9 6 0 0.419057 0.430079 -0.534582 + 10 6 0 -0.936574 0.674067 -0.552105 + 11 6 0 -1.856655 -0.230146 0.006793 + 12 6 0 -3.306596 0.039314 -0.021356 + 13 6 0 -4.231735 -0.998617 -0.197365 + 14 6 0 -5.596057 -0.744503 -0.224233 + 15 6 0 -6.071334 0.554039 -0.074387 + 16 6 0 -5.166713 1.595739 0.101827 + 17 6 0 -3.802338 1.341764 0.127251 + 18 6 0 -1.343330 -1.402358 0.589264 + 19 6 0 0.009447 -1.659636 0.624195 + 20 1 0 2.840626 1.484801 0.910571 + 21 1 0 5.028203 2.612905 0.830490 + 22 1 0 7.016039 1.426076 -0.056323 + 23 1 0 6.796181 -0.904838 -0.871632 + 24 1 0 4.608878 -2.040034 -0.815377 + 25 1 0 1.101519 1.130339 -0.998044 + 26 1 0 -1.302217 1.569212 -1.039460 + 27 1 0 -3.876437 -2.010717 -0.342763 + 28 1 0 -6.290305 -1.562458 -0.371514 + 29 1 0 -7.135390 0.752096 -0.094796 + 30 1 0 -5.525212 2.609691 0.228772 + 31 1 0 -3.112262 2.159273 0.292412 + 32 1 0 -2.024002 -2.107025 1.049775 + 33 1 0 0.378897 -2.562917 1.092084 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6168317 0.1300695 0.1225112 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6897483667 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6640942328 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000002 -0.000001 0.000003 Ang= -0.00 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948668 A.U. after 6 cycles + NFock= 6 Conv=0.49D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000002542 -0.000003985 0.000002805 + 2 6 0.000006754 -0.000002584 0.000005929 + 3 6 -0.000003458 0.000003776 -0.000007573 + 4 6 0.000002244 -0.000001206 0.000001720 + 5 6 -0.000001761 0.000000206 -0.000001215 + 6 6 0.000001912 -0.000000385 0.000001679 + 7 6 -0.000004733 0.000001503 -0.000001957 + 8 6 -0.000006258 0.000003204 0.000003013 + 9 6 0.000005509 -0.000000035 -0.000004432 + 10 6 -0.000002065 -0.000000204 0.000000507 + 11 6 0.000002443 -0.000000174 -0.000000571 + 12 6 -0.000001409 0.000000343 0.000000436 + 13 6 0.000000000 -0.000000600 0.000000283 + 14 6 0.000000640 0.000000544 -0.000000120 + 15 6 0.000000163 -0.000000021 -0.000000059 + 16 6 0.000000621 -0.000000629 -0.000000240 + 17 6 -0.000000256 0.000000524 -0.000000629 + 18 6 -0.000001676 0.000000589 0.000000643 + 19 6 0.000003952 -0.000000020 -0.000001161 + 20 1 -0.000000347 -0.000000163 0.000000379 + 21 1 -0.000000010 0.000000083 -0.000000503 + 22 1 0.000000256 -0.000000297 0.000000101 + 23 1 -0.000000092 -0.000000027 0.000000415 + 24 1 0.000000774 0.000000056 0.000000810 + 25 1 0.000000090 -0.000000889 0.000000428 + 26 1 0.000000439 -0.000000396 -0.000000530 + 27 1 -0.000000118 0.000000334 0.000000309 + 28 1 0.000000010 -0.000000025 0.000000217 + 29 1 -0.000000104 -0.000000089 -0.000000119 + 30 1 -0.000000128 -0.000000028 -0.000000458 + 31 1 -0.000000431 -0.000000451 -0.000000474 + 32 1 0.000000233 0.000000423 0.000000066 + 33 1 -0.000000655 0.000000624 0.000000300 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000007573 RMS 0.000002014 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000006773 RMS 0.000000998 + Search for a local minimum. + Step number 11 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 10 11 + DE= -5.53D-09 DEPred=-3.91D-09 R= 1.41D+00 + Trust test= 1.41D+00 RLast= 1.04D-03 DXMaxT set to 8.49D-01 + ITU= 0 0 0 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00450 0.00748 0.01402 0.01747 0.01759 + Eigenvalues --- 0.01923 0.02032 0.02037 0.02067 0.02072 + Eigenvalues --- 0.02076 0.02080 0.02087 0.02107 0.02118 + Eigenvalues --- 0.02119 0.02124 0.02127 0.02136 0.02139 + Eigenvalues --- 0.02150 0.02150 0.02152 0.02156 0.02160 + Eigenvalues --- 0.02172 0.02189 0.02219 0.02279 0.02530 + Eigenvalues --- 0.10748 0.15243 0.15879 0.15980 0.15993 + Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16001 0.16003 0.16044 0.16138 0.16205 + Eigenvalues --- 0.20652 0.21837 0.21991 0.22001 0.22072 + Eigenvalues --- 0.22399 0.22534 0.23363 0.23591 0.24978 + Eigenvalues --- 0.25006 0.25097 0.26406 0.33043 0.33795 + Eigenvalues --- 0.34970 0.34997 0.35017 0.35033 0.35132 + Eigenvalues --- 0.35139 0.35144 0.35156 0.35160 0.35172 + Eigenvalues --- 0.35177 0.35179 0.35317 0.35661 0.36775 + Eigenvalues --- 0.41348 0.41489 0.41534 0.41593 0.41949 + Eigenvalues --- 0.42584 0.44858 0.45082 0.45154 0.45582 + Eigenvalues --- 0.45971 0.46034 0.46109 0.46331 0.46483 + Eigenvalues --- 0.46758 0.47869 0.49906 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 + RFO step: Lambda=-5.60204137D-10. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + RFO-DIIS uses 2 points instead of 8 + DidBck=F Rises=F RFO-DIIS coefs: 1.28258 -0.28258 0.00000 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00009217 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63979 0.00000 0.00001 -0.00000 0.00001 2.63980 + R2 2.62884 -0.00000 -0.00001 -0.00000 -0.00001 2.62883 + R3 2.68802 -0.00001 -0.00001 -0.00001 -0.00002 2.68800 + R4 2.68056 -0.00000 -0.00001 -0.00000 -0.00001 2.68055 + R5 2.61146 0.00000 0.00000 0.00000 0.00001 2.61146 + R6 2.04480 0.00000 -0.00000 0.00000 0.00000 2.04480 + R7 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 + R8 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 + R9 2.63727 -0.00000 -0.00000 0.00000 -0.00000 2.63726 + R10 2.04514 0.00000 -0.00000 0.00000 0.00000 2.04514 + R11 2.61140 0.00000 0.00000 0.00000 0.00001 2.61140 + R12 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 + R13 2.04515 -0.00000 -0.00000 -0.00000 -0.00000 2.04515 + R14 2.69089 -0.00001 0.00001 -0.00002 -0.00001 2.69088 + R15 2.68318 -0.00000 0.00000 -0.00000 -0.00000 2.68318 + R16 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 + R17 2.04485 0.00000 -0.00000 0.00000 0.00000 2.04485 + R18 2.65674 -0.00000 0.00000 -0.00000 0.00000 2.65674 + R19 2.04623 -0.00000 0.00000 -0.00000 -0.00000 2.04623 + R20 2.78741 0.00000 0.00000 0.00000 0.00000 2.78742 + R21 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 + R22 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 + R23 2.64846 -0.00000 0.00000 -0.00000 0.00000 2.64846 + R24 2.62303 -0.00000 0.00000 -0.00000 -0.00000 2.62303 + R25 2.04556 -0.00000 0.00000 -0.00000 -0.00000 2.04556 + R26 2.62839 -0.00000 -0.00000 -0.00000 -0.00000 2.62839 + R27 2.04643 -0.00000 -0.00000 -0.00000 -0.00000 2.04643 + R28 2.62837 -0.00000 -0.00000 -0.00000 -0.00000 2.62837 + R29 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04568 + R30 2.62303 -0.00000 0.00000 -0.00000 -0.00000 2.62302 + R31 2.04644 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 + R32 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 + R33 2.60304 0.00000 0.00000 0.00000 0.00000 2.60304 + R34 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 + R35 2.04521 -0.00000 -0.00000 -0.00000 -0.00000 2.04521 + A1 2.47201 0.00001 0.00000 0.00003 0.00003 2.47204 + A2 2.11343 -0.00000 0.00001 -0.00001 -0.00000 2.11343 + A3 2.11594 -0.00000 -0.00001 -0.00000 -0.00001 2.11593 + A4 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 + A5 2.10704 -0.00000 -0.00000 -0.00000 -0.00000 2.10704 + A6 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 + A7 2.10058 0.00000 -0.00000 -0.00000 -0.00000 2.10058 + A8 2.10486 -0.00000 -0.00000 -0.00000 -0.00000 2.10485 + A9 2.08615 0.00000 0.00000 0.00000 0.00000 2.08616 + A10 2.09216 0.00000 -0.00000 0.00000 0.00000 2.09216 + A11 2.08727 0.00000 -0.00000 0.00000 0.00000 2.08727 + A12 2.09771 -0.00000 -0.00000 -0.00000 -0.00000 2.09771 + A13 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09819 + A14 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 + A15 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09165 + A16 2.08703 0.00000 -0.00000 0.00000 0.00000 2.08703 + A17 2.10907 -0.00000 -0.00000 -0.00001 -0.00001 2.10907 + A18 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 + A19 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 + A20 2.11970 -0.00000 0.00000 -0.00001 -0.00000 2.11970 + A21 2.12169 -0.00000 -0.00001 -0.00000 -0.00001 2.12168 + A22 2.04147 0.00000 0.00000 0.00001 0.00001 2.04148 + A23 2.11238 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 + A24 2.07559 0.00000 -0.00000 0.00000 0.00000 2.07559 + A25 2.09508 0.00000 0.00001 -0.00000 0.00000 2.09509 + A26 2.12360 -0.00000 0.00000 -0.00000 -0.00000 2.12360 + A27 2.07654 0.00000 0.00001 -0.00000 0.00000 2.07654 + A28 2.08245 0.00000 -0.00001 0.00001 -0.00000 2.08245 + A29 2.11558 0.00000 -0.00000 0.00000 0.00000 2.11558 + A30 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 + A31 2.11659 -0.00000 0.00000 -0.00000 -0.00000 2.11658 + A32 2.11296 -0.00000 -0.00000 -0.00000 -0.00000 2.11295 + A33 2.11233 0.00000 -0.00000 0.00000 0.00000 2.11233 + A34 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 + A35 2.11260 0.00000 -0.00000 0.00000 0.00000 2.11260 + A36 2.08593 -0.00000 -0.00000 0.00000 -0.00000 2.08593 + A37 2.08426 -0.00000 0.00001 -0.00001 0.00000 2.08426 + A38 2.09983 -0.00000 -0.00000 0.00000 -0.00000 2.09983 + A39 2.08804 0.00000 0.00000 -0.00000 0.00000 2.08804 + A40 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 + A41 2.08361 -0.00000 0.00001 -0.00000 0.00000 2.08361 + A42 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 + A43 2.09979 0.00000 -0.00000 0.00000 -0.00000 2.09979 + A44 2.09970 -0.00000 -0.00000 0.00000 -0.00000 2.09970 + A45 2.09531 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 + A46 2.08814 0.00000 0.00000 -0.00000 0.00000 2.08814 + A47 2.11272 0.00000 -0.00000 0.00000 0.00000 2.11272 + A48 2.08577 0.00000 -0.00000 0.00000 -0.00000 2.08577 + A49 2.08429 -0.00000 0.00001 -0.00001 0.00000 2.08429 + A50 2.12325 -0.00000 -0.00000 0.00000 0.00000 2.12325 + A51 2.08215 0.00000 -0.00000 0.00000 -0.00000 2.08215 + A52 2.07730 0.00000 0.00000 -0.00000 0.00000 2.07730 + A53 2.11452 -0.00000 -0.00000 -0.00001 -0.00001 2.11451 + A54 2.07176 0.00000 -0.00000 0.00001 0.00001 2.07177 + A55 2.09681 0.00000 0.00000 -0.00000 0.00000 2.09681 + D1 0.48388 0.00000 0.00012 0.00004 0.00016 0.48404 + D2 -2.68569 0.00000 0.00012 0.00005 0.00017 -2.68552 + D3 0.44351 -0.00000 -0.00016 0.00001 -0.00016 0.44335 + D4 -2.72675 -0.00000 -0.00016 0.00001 -0.00015 -2.72690 + D5 3.13208 0.00000 0.00000 0.00000 0.00001 3.13208 + D6 -0.00194 -0.00000 0.00001 -0.00001 -0.00000 -0.00194 + D7 0.01749 -0.00000 0.00001 -0.00001 0.00000 0.01749 + D8 -3.11653 -0.00000 0.00001 -0.00002 -0.00001 -3.11654 + D9 -3.12780 -0.00000 -0.00000 -0.00000 -0.00001 -3.12780 + D10 0.01782 -0.00000 -0.00000 -0.00001 -0.00001 0.01781 + D11 -0.01325 0.00000 -0.00001 0.00001 0.00000 -0.01325 + D12 3.13236 0.00000 -0.00001 0.00001 -0.00000 3.13236 + D13 -0.01055 -0.00000 -0.00000 0.00000 -0.00000 -0.01055 + D14 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 + D15 3.12336 0.00000 -0.00001 0.00001 0.00000 3.12336 + D16 -0.01123 0.00000 -0.00001 0.00001 0.00000 -0.01123 + D17 -0.00116 0.00000 -0.00000 0.00001 0.00000 -0.00116 + D18 -3.13775 -0.00000 -0.00000 0.00000 0.00000 -3.13775 + D19 3.13341 0.00000 -0.00001 0.00001 0.00000 3.13341 + D20 -0.00318 0.00000 -0.00000 0.00001 0.00000 -0.00318 + D21 0.00545 -0.00000 0.00000 -0.00001 -0.00000 0.00544 + D22 -3.13833 -0.00000 0.00000 -0.00000 -0.00000 -3.13833 + D23 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14116 + D24 -0.00175 0.00000 -0.00000 0.00000 0.00000 -0.00175 + D25 0.00203 -0.00000 0.00000 -0.00000 0.00000 0.00203 + D26 3.13953 0.00000 0.00000 0.00000 0.00000 3.13954 + D27 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 + D28 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 + D29 3.13340 -0.00000 0.00000 -0.00000 -0.00000 3.13340 + D30 0.00916 -0.00000 0.00002 -0.00002 -0.00000 0.00916 + D31 0.01921 -0.00000 -0.00000 -0.00001 -0.00001 0.01920 + D32 -3.10503 -0.00000 0.00001 -0.00002 -0.00001 -3.10504 + D33 -3.12593 0.00000 -0.00000 0.00000 0.00000 -3.12593 + D34 0.03003 -0.00000 0.00000 -0.00000 -0.00000 0.03003 + D35 -0.01177 0.00000 0.00000 0.00001 0.00001 -0.01177 + D36 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13899 + D37 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01357 + D38 -3.11788 -0.00000 0.00000 0.00001 0.00001 -3.11787 + D39 3.11047 0.00000 -0.00001 0.00002 0.00000 3.11047 + D40 0.00617 0.00000 -0.00001 0.00002 0.00001 0.00618 + D41 -3.13819 0.00000 -0.00000 0.00001 0.00001 -3.13819 + D42 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 + D43 -0.03402 0.00000 -0.00000 0.00000 0.00000 -0.03402 + D44 3.10396 0.00000 -0.00000 -0.00000 -0.00000 3.10396 + D45 2.50939 0.00000 -0.00003 0.00005 0.00002 2.50941 + D46 -0.63231 0.00000 -0.00003 0.00004 0.00001 -0.63229 + D47 -0.62846 0.00000 -0.00003 0.00005 0.00003 -0.62843 + D48 2.51303 0.00000 -0.00003 0.00004 0.00002 2.51305 + D49 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00778 + D50 3.11551 -0.00000 0.00000 -0.00000 -0.00000 3.11551 + D51 -3.13743 -0.00000 0.00000 -0.00001 -0.00001 -3.13743 + D52 -0.02970 -0.00000 0.00000 -0.00001 -0.00001 -0.02970 + D53 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 + D54 -0.03019 -0.00000 0.00000 -0.00001 -0.00001 -0.03020 + D55 0.00048 0.00000 -0.00000 0.00001 0.00001 0.00048 + D56 3.11150 0.00000 -0.00000 0.00000 0.00000 3.11150 + D57 -3.14075 0.00000 -0.00000 0.00000 0.00000 -3.14075 + D58 -0.02957 -0.00000 0.00000 -0.00000 -0.00000 -0.02958 + D59 0.00074 -0.00000 0.00000 -0.00001 -0.00000 0.00074 + D60 3.11192 -0.00000 0.00000 -0.00001 -0.00001 3.11191 + D61 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 + D62 3.13096 0.00000 -0.00000 0.00000 -0.00000 3.13095 + D63 -3.11224 0.00000 -0.00000 0.00000 0.00000 -3.11224 + D64 0.01991 0.00000 -0.00000 0.00001 0.00000 0.01991 + D65 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 + D66 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14099 + D67 -3.13143 -0.00000 0.00001 -0.00001 -0.00000 -3.13143 + D68 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 + D69 0.00053 0.00000 -0.00000 0.00000 0.00000 0.00054 + D70 -3.13167 -0.00000 0.00000 -0.00000 0.00000 -3.13167 + D71 -3.14098 -0.00000 0.00000 -0.00000 0.00000 -3.14098 + D72 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 + D73 -0.00126 0.00000 -0.00000 0.00000 0.00000 -0.00126 + D74 -3.11246 0.00000 -0.00000 0.00001 0.00001 -3.11245 + D75 3.13098 0.00000 -0.00001 0.00001 0.00000 3.13099 + D76 0.01978 0.00000 -0.00001 0.00001 0.00001 0.01979 + D77 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 + D78 3.12549 0.00000 -0.00000 0.00000 0.00000 3.12549 + D79 -3.10935 -0.00000 -0.00000 -0.00000 -0.00000 -3.10936 + D80 0.01766 0.00000 -0.00000 0.00001 0.00000 0.01767 + Item Value Threshold Converged? + Maximum Force 0.000007 0.000015 YES + RMS Force 0.000001 0.000010 YES + Maximum Displacement 0.000366 0.000060 NO + RMS Displacement 0.000092 0.000040 NO + Predicted change in Energy=-5.539353D-10 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241665 0.056125 -0.703603 + 2 6 0 3.433091 -0.155647 -0.005712 + 3 6 0 3.495273 -1.072212 1.080264 + 4 6 0 4.680644 -1.284179 1.758268 + 5 6 0 5.844124 -0.611651 1.382227 + 6 6 0 5.808043 0.281550 0.310532 + 7 6 0 4.630243 0.509376 -0.375412 + 8 6 0 0.860602 0.011583 -0.542725 + 9 6 0 0.255962 0.174620 0.736131 + 10 6 0 -1.113116 0.138514 0.884101 + 11 6 0 -1.969917 -0.043502 -0.215572 + 12 6 0 -3.434815 -0.076302 -0.046056 + 13 6 0 -4.287073 0.476492 -1.011581 + 14 6 0 -5.665505 0.445787 -0.851417 + 15 6 0 -6.228130 -0.139774 0.277796 + 16 6 0 -5.396601 -0.693586 1.245463 + 17 6 0 -4.018125 -0.661578 1.085942 + 18 6 0 -1.378418 -0.188536 -1.482833 + 19 6 0 -0.011295 -0.163970 -1.649535 + 20 1 0 2.599374 -1.608384 1.364420 + 21 1 0 4.705232 -1.984153 2.584548 + 22 1 0 6.769655 -0.785351 1.915585 + 23 1 0 6.709250 0.803364 0.013334 + 24 1 0 4.604164 1.203911 -1.204989 + 25 1 0 0.889512 0.344975 1.596659 + 26 1 0 -1.538492 0.288440 1.868515 + 27 1 0 -3.863636 0.960026 -1.882569 + 28 1 0 -6.302395 0.888590 -1.607075 + 29 1 0 -7.303183 -0.164188 0.402395 + 30 1 0 -5.823346 -1.160427 2.124487 + 31 1 0 -3.385380 -1.120859 1.834607 + 32 1 0 -2.009878 -0.354627 -2.346321 + 33 1 0 0.418444 -0.292910 -2.634434 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396923 0.000000 + 3 C 2.454966 1.422428 0.000000 + 4 C 3.715621 2.437539 1.381927 0.000000 + 5 C 4.215961 2.819113 2.412551 1.395488 0.000000 + 6 C 3.714611 2.435477 2.788200 2.412152 1.395579 + 7 C 2.453253 1.418488 2.430755 2.787826 2.412365 + 8 C 1.391115 2.633258 3.278750 4.643952 5.378602 + 9 C 2.455583 3.279261 3.488001 4.769766 5.680072 + 10 C 3.712431 4.641798 4.768814 6.029583 7.015274 + 11 C 4.240935 5.408245 5.710144 7.047360 7.995937 + 12 C 5.715971 6.868482 7.091301 8.400906 9.403473 + 13 C 6.549502 7.811037 8.206047 9.549448 10.466878 + 14 C 7.918145 9.157586 9.484491 10.809534 11.771954 + 15 C 8.528713 9.665393 9.800917 11.068099 12.131849 + 16 C 7.918588 8.934108 8.901465 10.107553 11.241856 + 17 C 6.550003 7.547734 7.524613 8.746898 9.866825 + 18 C 3.711073 5.033248 5.577026 6.958261 7.781563 + 19 C 2.453377 3.816545 4.535717 5.906122 6.608928 + 20 H 2.678668 2.163976 1.082063 2.142874 3.394436 + 21 H 4.587356 3.416318 2.135066 1.083193 2.150910 + 22 H 5.298199 3.901355 3.391405 2.153496 1.082242 + 23 H 4.586030 3.413690 3.871146 3.393799 2.150483 + 24 H 2.673986 2.158258 3.410683 3.870056 3.395210 + 25 H 2.683832 3.047623 3.010826 4.129521 5.050673 + 26 H 4.578138 5.331658 5.273662 6.415835 7.453165 + 27 H 6.283447 7.616400 8.189134 9.554940 10.361934 + 28 H 8.631931 9.921415 10.347021 11.690749 12.598595 + 29 H 9.611238 10.744031 10.857747 12.112179 13.191360 + 30 H 8.632641 9.551385 9.377358 10.511100 11.703929 + 31 H 6.284221 7.128110 6.922051 8.068038 9.254604 + 32 H 4.576337 5.928233 6.524040 7.904100 8.697901 + 33 H 2.678446 4.002139 4.886018 6.200387 6.758193 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381896 0.000000 + 8 C 5.027733 3.806046 0.000000 + 9 C 5.569396 4.525696 1.423953 0.000000 + 10 C 6.946357 5.891527 2.438751 1.377524 0.000000 + 11 C 7.802506 6.625205 2.849895 2.430608 1.405887 + 12 C 9.256653 8.093000 4.324928 3.781086 2.510304 + 13 C 10.183189 8.940040 5.189847 4.876965 3.712390 + 14 C 11.533403 10.306942 6.547815 6.136579 4.881668 + 15 C 12.043589 10.897355 7.137667 6.507870 5.158335 + 16 C 11.285789 10.227999 6.545798 5.741487 4.378495 + 17 C 9.901733 8.848783 5.187261 4.369143 3.019928 + 18 C 7.421749 6.149591 2.436608 2.779726 2.404105 + 19 C 6.156707 4.860109 1.419877 2.424349 2.779356 + 20 H 3.870153 3.411210 3.047102 3.010886 4.130973 + 21 H 3.394223 3.871005 5.342658 5.279484 6.422648 + 22 H 2.153874 3.391470 6.449442 6.688860 8.003472 + 23 H 1.082954 2.135373 5.928136 6.524008 7.898713 + 24 H 2.144032 1.082246 3.984282 4.871781 6.179535 + 25 H 5.084298 4.231922 2.165398 1.082088 2.135622 + 26 H 7.509922 6.567901 3.412680 2.124927 1.082818 + 27 H 9.940392 8.638321 5.001315 4.944243 3.986817 + 28 H 12.276336 11.008332 7.294553 7.000887 5.804928 + 29 H 13.119122 11.977702 8.220190 7.574090 6.216157 + 30 H 11.859971 10.877282 7.291281 6.377136 5.041039 + 31 H 9.423830 8.473020 4.996248 4.017996 2.766345 + 32 H 8.281514 6.980128 3.409798 3.862077 3.388657 + 33 H 6.168517 4.846246 2.159506 3.406713 3.861592 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475037 0.000000 + 13 C 2.504642 1.401486 0.000000 + 14 C 3.781675 2.428407 1.388045 0.000000 + 15 C 4.287780 2.812743 2.410391 1.390882 0.000000 + 16 C 3.781454 2.428512 2.773875 2.401538 1.390873 + 17 C 2.504218 1.401506 2.401487 2.773712 2.410291 + 18 C 1.406007 2.511113 3.020697 4.379516 5.159641 + 19 C 2.430425 3.781444 4.370292 5.742725 6.508781 + 20 H 5.081698 6.383428 7.577285 8.799874 9.014566 + 21 H 7.494293 8.764722 9.992421 11.192080 11.325249 + 22 H 9.026200 10.415469 11.507031 12.798640 13.116461 + 23 H 8.723389 10.182307 11.048819 12.410084 12.974407 + 24 H 6.764136 8.222363 8.923040 10.303682 11.015568 + 25 H 3.407555 4.644974 5.798037 6.997962 7.255013 + 26 H 2.154003 2.719312 3.985600 4.945202 4.970559 + 27 H 2.715165 2.151892 1.082461 2.138795 3.386380 + 28 H 4.644937 3.404528 2.141486 1.082923 2.148438 + 29 H 5.370304 3.895267 3.392156 2.150838 1.082525 + 30 H 4.644600 3.404654 3.856756 3.385387 2.148453 + 31 H 2.714307 2.151845 3.386054 3.855914 3.386357 + 32 H 2.153715 2.720133 2.767292 4.029765 4.972505 + 33 H 3.408427 4.646958 5.036618 6.382731 7.258201 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388045 0.000000 + 18 C 4.883080 3.713546 0.000000 + 19 C 6.137022 4.877001 1.377469 0.000000 + 20 H 8.049014 6.690686 5.093687 4.240973 0.000000 + 21 H 10.271599 8.949413 7.535160 6.594403 2.462632 + 22 H 12.185043 10.820343 8.848532 7.686187 4.286305 + 23 H 12.260123 10.879940 8.284488 6.990464 4.953084 + 24 H 10.469982 9.114400 6.148772 4.834375 4.304654 + 25 H 6.381000 5.035760 3.861529 3.407088 2.606373 + 26 H 4.029587 2.768308 3.388903 3.861824 4.579738 + 27 H 3.856034 3.386078 2.766820 4.019727 7.675296 + 28 H 3.385368 3.856585 5.041943 6.378686 9.711136 + 29 H 2.150832 3.392085 6.217517 7.575094 10.053449 + 30 H 1.082929 2.141553 5.806437 7.001150 8.468800 + 31 H 2.138846 1.082498 3.987797 4.943616 6.022960 + 32 H 4.948302 3.988446 1.082561 2.125134 6.048695 + 33 H 7.002063 5.801746 2.136772 1.082279 4.741072 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479209 0.000000 + 23 H 4.289228 2.479158 0.000000 + 24 H 4.953237 4.287714 2.464981 0.000000 + 25 H 4.578263 5.996285 6.048668 4.731347 0.000000 + 26 H 6.682925 8.377384 8.469480 6.929411 2.443830 + 27 H 10.101922 11.425375 10.742667 8.498367 5.922477 + 28 H 12.123952 13.641470 13.112433 10.918523 7.891955 + 29 H 12.340021 14.167581 14.051185 12.092986 8.294924 + 30 H 10.570768 12.600317 12.859992 11.198592 6.899804 + 31 H 8.171028 10.160899 10.436533 8.858697 4.525483 + 32 H 8.488906 9.768805 9.106706 6.890373 4.943985 + 33 H 6.962373 7.828349 6.912795 4.669480 4.304759 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464073 0.000000 + 28 H 5.927451 2.455310 0.000000 + 29 H 5.965403 4.279649 2.479493 0.000000 + 30 H 4.530420 4.938955 4.283983 2.479519 0.000000 + 31 H 2.323418 4.286748 4.938829 4.279676 2.455457 + 32 H 4.289590 2.319439 4.529655 5.967477 5.931271 + 33 H 4.944100 4.524529 6.900803 8.298339 7.896826 + 31 32 33 + 31 H 0.000000 + 32 H 4.467580 0.000000 + 33 H 5.926795 2.446133 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311762 -1.007279 0.083117 + 2 6 0 3.549901 -0.362283 0.034284 + 3 6 0 3.703362 0.969885 0.508710 + 4 6 0 4.934203 1.596797 0.467079 + 5 6 0 6.054597 0.929897 -0.030263 + 6 6 0 5.928657 -0.382492 -0.487884 + 7 6 0 4.704475 -1.022913 -0.458295 + 8 6 0 0.945197 -0.747470 0.068911 + 9 6 0 0.419063 0.430140 -0.534463 + 10 6 0 -0.936570 0.674116 -0.552017 + 11 6 0 -1.856660 -0.230123 0.006825 + 12 6 0 -3.306605 0.039320 -0.021362 + 13 6 0 -4.231724 -0.998622 -0.197408 + 14 6 0 -5.596049 -0.744527 -0.224311 + 15 6 0 -6.071347 0.554006 -0.074459 + 16 6 0 -5.166747 1.595717 0.101796 + 17 6 0 -3.802370 1.341761 0.127253 + 18 6 0 -1.343342 -1.402351 0.589273 + 19 6 0 0.009436 -1.659620 0.624234 + 20 1 0 2.840748 1.484812 0.910715 + 21 1 0 5.028359 2.612854 0.830493 + 22 1 0 7.016085 1.425983 -0.056501 + 23 1 0 6.796092 -0.904902 -0.871855 + 24 1 0 4.608758 -2.040031 -0.815456 + 25 1 0 1.101536 1.130420 -0.997878 + 26 1 0 -1.302210 1.569273 -1.039354 + 27 1 0 -3.876405 -2.010713 -0.342812 + 28 1 0 -6.290284 -1.562488 -0.371621 + 29 1 0 -7.135406 0.752048 -0.094894 + 30 1 0 -5.525268 2.609660 0.228748 + 31 1 0 -3.112310 2.159275 0.292452 + 32 1 0 -2.024023 -2.107037 1.049740 + 33 1 0 0.378881 -2.562912 1.092103 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6168454 0.1300688 0.1225108 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6893646200 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6637105963 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948669 A.U. after 5 cycles + NFock= 5 Conv=0.38D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000775 -0.000001176 0.000001684 + 2 6 0.000001658 -0.000000290 0.000001437 + 3 6 -0.000001197 0.000000651 -0.000002540 + 4 6 0.000001109 -0.000000656 0.000000630 + 5 6 -0.000001053 -0.000000371 -0.000000110 + 6 6 0.000000232 0.000000300 -0.000000062 + 7 6 0.000000149 0.000000435 0.000000113 + 8 6 -0.000001225 0.000000964 0.000000494 + 9 6 0.000001975 0.000000283 -0.000001812 + 10 6 -0.000001601 -0.000000039 0.000000071 + 11 6 0.000000896 0.000000365 0.000000416 + 12 6 -0.000000174 -0.000000378 -0.000000172 + 13 6 -0.000000133 0.000000185 0.000000458 + 14 6 0.000000710 0.000000286 0.000000071 + 15 6 -0.000000914 -0.000000073 -0.000000074 + 16 6 0.000000514 -0.000000316 -0.000000444 + 17 6 -0.000000014 0.000000281 -0.000000671 + 18 6 0.000000039 0.000000104 -0.000000371 + 19 6 -0.000000359 0.000000050 -0.000000154 + 20 1 -0.000000123 -0.000000004 0.000000141 + 21 1 -0.000000152 -0.000000171 -0.000000359 + 22 1 0.000000211 -0.000000229 0.000000021 + 23 1 -0.000000004 0.000000001 0.000000475 + 24 1 0.000000100 0.000000252 0.000000494 + 25 1 -0.000000239 -0.000000772 0.000000483 + 26 1 0.000000384 -0.000000435 0.000000139 + 27 1 -0.000000352 0.000000435 0.000000047 + 28 1 0.000000169 0.000000146 -0.000000068 + 29 1 0.000000190 -0.000000051 -0.000000146 + 30 1 0.000000107 -0.000000252 -0.000000162 + 31 1 -0.000000187 -0.000000425 0.000000064 + 32 1 0.000000326 0.000000378 -0.000000102 + 33 1 -0.000000266 0.000000526 0.000000011 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000002540 RMS 0.000000652 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000001838 RMS 0.000000344 + Search for a local minimum. + Step number 12 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 10 11 + 12 + DE= -9.60D-10 DEPred=-5.54D-10 R= 1.73D+00 + Trust test= 1.73D+00 RLast= 3.25D-04 DXMaxT set to 8.49D-01 + ITU= 0 0 0 0 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00411 0.00722 0.01416 0.01747 0.01777 + Eigenvalues --- 0.01925 0.02030 0.02039 0.02067 0.02074 + Eigenvalues --- 0.02075 0.02081 0.02094 0.02107 0.02118 + Eigenvalues --- 0.02119 0.02123 0.02125 0.02135 0.02140 + Eigenvalues --- 0.02150 0.02150 0.02152 0.02156 0.02158 + Eigenvalues --- 0.02172 0.02189 0.02233 0.02303 0.02519 + Eigenvalues --- 0.10513 0.15393 0.15602 0.15990 0.15993 + Eigenvalues --- 0.15994 0.15999 0.15999 0.16000 0.16001 + Eigenvalues --- 0.16002 0.16009 0.16039 0.16085 0.16197 + Eigenvalues --- 0.20232 0.21814 0.21990 0.22001 0.22099 + Eigenvalues --- 0.22331 0.22750 0.23297 0.23602 0.24977 + Eigenvalues --- 0.25008 0.25128 0.26468 0.33022 0.33495 + Eigenvalues --- 0.34978 0.34997 0.35027 0.35040 0.35136 + Eigenvalues --- 0.35138 0.35144 0.35159 0.35163 0.35176 + Eigenvalues --- 0.35184 0.35198 0.35280 0.35601 0.36451 + Eigenvalues --- 0.41235 0.41484 0.41533 0.41560 0.41940 + Eigenvalues --- 0.42597 0.44585 0.45025 0.45114 0.45252 + Eigenvalues --- 0.45931 0.46018 0.46122 0.46277 0.46632 + Eigenvalues --- 0.46758 0.48216 0.49596 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 + RFO step: Lambda=-8.02401069D-11. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + DIIS inversion failure, remove point 2. + Use linear search instead of GDIIS. + RFO step: Lambda= 0.00000000D+00 EMin= 4.11278101D-03 + Quartic linear search produced a step of 0.08509. + Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63980 0.00000 0.00000 -0.00000 -0.00000 2.63980 + R2 2.62883 0.00000 -0.00000 0.00000 -0.00000 2.62883 + R3 2.68800 -0.00000 -0.00000 -0.00000 -0.00000 2.68800 + R4 2.68055 0.00000 -0.00000 0.00000 0.00000 2.68055 + R5 2.61146 0.00000 0.00000 0.00000 0.00000 2.61147 + R6 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 + R7 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 + R8 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 + R9 2.63726 0.00000 -0.00000 0.00000 0.00000 2.63726 + R10 2.04514 0.00000 0.00000 0.00000 0.00000 2.04514 + R11 2.61140 -0.00000 0.00000 -0.00000 -0.00000 2.61140 + R12 2.04649 -0.00000 -0.00000 -0.00000 -0.00000 2.04649 + R13 2.04515 -0.00000 -0.00000 -0.00000 -0.00000 2.04515 + R14 2.69088 -0.00000 -0.00000 -0.00000 -0.00001 2.69088 + R15 2.68318 0.00000 -0.00000 -0.00000 -0.00000 2.68318 + R16 2.60314 0.00000 0.00000 0.00000 0.00000 2.60315 + R17 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 + R18 2.65674 -0.00000 0.00000 -0.00000 -0.00000 2.65674 + R19 2.04623 -0.00000 -0.00000 -0.00000 -0.00000 2.04623 + R20 2.78742 0.00000 0.00000 0.00000 0.00000 2.78742 + R21 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 + R22 2.64842 -0.00000 -0.00000 0.00000 0.00000 2.64842 + R23 2.64846 -0.00000 0.00000 -0.00000 -0.00000 2.64846 + R24 2.62303 -0.00000 -0.00000 -0.00000 -0.00000 2.62302 + R25 2.04556 -0.00000 -0.00000 -0.00000 -0.00000 2.04556 + R26 2.62839 0.00000 -0.00000 0.00000 0.00000 2.62839 + R27 2.04643 -0.00000 -0.00000 -0.00000 -0.00000 2.04643 + R28 2.62837 0.00000 -0.00000 0.00000 0.00000 2.62837 + R29 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04567 + R30 2.62302 -0.00000 -0.00000 -0.00000 -0.00000 2.62302 + R31 2.04644 -0.00000 -0.00000 0.00000 -0.00000 2.04644 + R32 2.04563 0.00000 -0.00000 0.00000 0.00000 2.04563 + R33 2.60304 -0.00000 0.00000 -0.00000 -0.00000 2.60304 + R34 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 + R35 2.04521 -0.00000 -0.00000 -0.00000 -0.00000 2.04521 + A1 2.47204 0.00000 0.00000 0.00001 0.00001 2.47205 + A2 2.11343 -0.00000 -0.00000 -0.00000 -0.00000 2.11342 + A3 2.11593 0.00000 -0.00000 0.00000 0.00000 2.11593 + A4 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 + A5 2.10704 -0.00000 -0.00000 -0.00000 -0.00000 2.10704 + A6 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 + A7 2.10058 -0.00000 -0.00000 -0.00000 -0.00000 2.10058 + A8 2.10485 -0.00000 -0.00000 -0.00000 -0.00000 2.10485 + A9 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 + A10 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 + A11 2.08727 0.00000 0.00000 0.00000 0.00000 2.08728 + A12 2.09771 -0.00000 -0.00000 0.00000 0.00000 2.09771 + A13 2.09819 -0.00000 -0.00000 -0.00000 -0.00000 2.09819 + A14 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 + A15 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 + A16 2.08703 0.00000 0.00000 0.00000 0.00000 2.08703 + A17 2.10907 -0.00000 -0.00000 -0.00000 -0.00000 2.10907 + A18 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 + A19 2.10230 0.00000 -0.00000 0.00000 0.00000 2.10230 + A20 2.11970 -0.00000 -0.00000 -0.00000 -0.00000 2.11969 + A21 2.12168 0.00000 -0.00000 0.00000 0.00000 2.12168 + A22 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 + A23 2.11237 0.00000 -0.00000 0.00000 0.00000 2.11237 + A24 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 + A25 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 + A26 2.12360 -0.00000 -0.00000 -0.00000 -0.00000 2.12360 + A27 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 + A28 2.08245 0.00000 -0.00000 0.00000 0.00000 2.08245 + A29 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 + A30 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 + A31 2.11658 0.00000 -0.00000 0.00000 0.00000 2.11658 + A32 2.11295 0.00000 -0.00000 0.00000 0.00000 2.11296 + A33 2.11233 -0.00000 0.00000 -0.00000 -0.00000 2.11233 + A34 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 + A35 2.11260 0.00000 0.00000 0.00000 0.00000 2.11260 + A36 2.08593 0.00000 -0.00000 0.00000 0.00000 2.08593 + A37 2.08426 -0.00000 0.00000 -0.00000 -0.00000 2.08426 + A38 2.09983 0.00000 -0.00000 0.00000 0.00000 2.09983 + A39 2.08804 -0.00000 0.00000 -0.00000 -0.00000 2.08804 + A40 2.09527 0.00000 -0.00000 0.00000 0.00000 2.09527 + A41 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 + A42 2.09978 0.00000 -0.00000 0.00000 0.00000 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5.844133 -0.611673 1.382210 + 6 6 0 5.808046 0.281555 0.310537 + 7 6 0 4.630243 0.509398 -0.375394 + 8 6 0 0.860598 0.011599 -0.542712 + 9 6 0 0.255956 0.174636 0.736139 + 10 6 0 -1.113124 0.138528 0.884106 + 11 6 0 -1.969920 -0.043494 -0.215570 + 12 6 0 -3.434818 -0.076300 -0.046059 + 13 6 0 -4.287078 0.476469 -1.011596 + 14 6 0 -5.665509 0.445758 -0.851435 + 15 6 0 -6.228135 -0.139781 0.277790 + 16 6 0 -5.396604 -0.693564 1.245471 + 17 6 0 -4.018127 -0.661552 1.085952 + 18 6 0 -1.378415 -0.188536 -1.482828 + 19 6 0 -0.011291 -0.163965 -1.649525 + 20 1 0 2.599381 -1.608399 1.364404 + 21 1 0 4.705249 -1.984201 2.584509 + 22 1 0 6.769668 -0.785386 1.915557 + 23 1 0 6.709252 0.803375 0.013348 + 24 1 0 4.604158 1.203953 -1.204953 + 25 1 0 0.889501 0.344986 1.596672 + 26 1 0 -1.538501 0.288453 1.868519 + 27 1 0 -3.863646 0.959988 -1.882594 + 28 1 0 -6.302400 0.888537 -1.607106 + 29 1 0 -7.303188 -0.164198 0.402388 + 30 1 0 -5.823345 -1.160384 2.124508 + 31 1 0 -3.385384 -1.120812 1.834631 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5.033249 5.577023 6.958260 7.781561 + 19 C 2.453378 3.816545 4.535710 5.906116 6.608923 + 20 H 2.678662 2.163974 1.082063 2.142875 3.394436 + 21 H 4.587352 3.416316 2.135067 1.083193 2.150909 + 22 H 5.298196 3.901352 3.391405 2.153496 1.082243 + 23 H 4.586032 3.413690 3.871146 3.393799 2.150483 + 24 H 2.673990 2.158259 3.410683 3.870057 3.395210 + 25 H 2.683827 3.047636 3.010858 4.129557 5.050700 + 26 H 4.578133 5.331667 5.273686 6.415866 7.453189 + 27 H 6.283454 7.616413 8.189147 9.554957 10.361952 + 28 H 8.631932 9.921423 10.347030 11.690762 12.598608 + 29 H 9.611238 10.744038 10.857759 12.112195 13.191374 + 30 H 8.632635 9.551386 9.377368 10.511114 11.703937 + 31 H 6.284218 7.128115 6.922065 8.068056 9.254615 + 32 H 4.576337 5.928232 6.524031 7.904091 8.697893 + 33 H 2.678451 4.002136 4.886003 6.200370 6.758179 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381895 0.000000 + 8 C 5.027738 3.806050 0.000000 + 9 C 5.569405 4.525700 1.423950 0.000000 + 10 C 6.946368 5.891531 2.438749 1.377525 0.000000 + 11 C 7.802512 6.625208 2.849893 2.430607 1.405887 + 12 C 9.256660 8.093003 4.324926 3.781086 2.510303 + 13 C 10.183199 8.940047 5.189848 4.876970 3.712395 + 14 C 11.533413 10.306948 6.547815 6.136583 4.881671 + 15 C 12.043598 10.897360 7.137667 6.507870 5.158335 + 16 C 11.285793 10.227999 6.545795 5.741482 4.378489 + 17 C 9.901737 8.848783 5.187258 4.369138 3.019920 + 18 C 7.421749 6.149592 2.436607 2.779726 2.404106 + 19 C 6.156705 4.860109 1.419876 2.424349 2.779356 + 20 H 3.870154 3.411211 3.047106 3.010909 4.130996 + 21 H 3.394224 3.871006 5.342664 5.279513 6.422679 + 22 H 2.153873 3.391469 6.449448 6.688880 8.003494 + 23 H 1.082954 2.135374 5.928141 6.524015 7.898721 + 24 H 2.144032 1.082245 3.984283 4.871776 6.179532 + 25 H 5.084314 4.231929 2.165397 1.082088 2.135622 + 26 H 7.509934 6.567904 3.412677 2.124927 1.082817 + 27 H 9.940408 8.638334 5.001320 4.944255 3.986828 + 28 H 12.276347 11.008340 7.294553 7.000892 5.804933 + 29 H 13.119131 11.977706 8.220190 7.574091 6.216156 + 30 H 11.859972 10.877278 7.291276 6.377127 5.041028 + 31 H 9.423834 8.473020 4.996246 4.017987 2.766334 + 32 H 8.281511 6.980128 3.409796 3.862076 3.388657 + 33 H 6.168512 4.846246 2.159507 3.406712 3.861592 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475038 0.000000 + 13 C 2.504644 1.401486 0.000000 + 14 C 3.781676 2.428407 1.388045 0.000000 + 15 C 4.287782 2.812744 2.410391 1.390882 0.000000 + 16 C 3.781454 2.428512 2.773874 2.401537 1.390873 + 17 C 2.504218 1.401506 2.401486 2.773711 2.410292 + 18 C 1.406008 2.511114 3.020697 4.379516 5.159645 + 19 C 2.430425 3.781444 4.370293 5.742725 6.508785 + 20 H 5.081708 6.383439 7.577293 8.799882 9.014578 + 21 H 7.494308 8.764739 9.992437 11.192097 11.325269 + 22 H 9.026212 10.415482 11.507047 12.798656 13.116477 + 23 H 8.723394 10.182313 11.048830 12.410095 12.974415 + 24 H 6.764134 8.222361 8.923043 10.303684 11.015568 + 25 H 3.407554 4.644973 5.798044 6.997967 7.255012 + 26 H 2.154005 2.719314 3.985610 4.945209 4.970560 + 27 H 2.715169 2.151894 1.082461 2.138793 3.386379 + 28 H 4.644937 3.404528 2.141485 1.082923 2.148438 + 29 H 5.370306 3.895269 3.392156 2.150839 1.082524 + 30 H 4.644599 3.404653 3.856754 3.385386 2.148454 + 31 H 2.714309 2.151846 3.386054 3.855913 3.386356 + 32 H 2.153716 2.720136 2.767290 4.029765 4.972511 + 33 H 3.408426 4.646958 5.036616 6.382729 7.258204 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388045 0.000000 + 18 C 4.883084 3.713550 0.000000 + 19 C 6.137024 4.877004 1.377468 0.000000 + 20 H 8.049027 6.690701 5.093683 4.240963 0.000000 + 21 H 10.271620 8.949433 7.535158 6.594395 2.462633 + 22 H 12.185057 10.820356 8.848531 7.686181 4.286305 + 23 H 12.260126 10.879943 8.284490 6.990464 4.953084 + 24 H 10.469976 9.114393 6.148774 4.834379 4.304655 + 25 H 6.380990 5.035749 3.861529 3.407089 2.606406 + 26 H 4.029578 2.768296 3.388904 3.861824 4.579765 + 27 H 3.856032 3.386078 2.766820 4.019729 7.675306 + 28 H 3.385367 3.856584 5.041940 6.378684 9.711142 + 29 H 2.150833 3.392086 6.217521 7.575098 10.053460 + 30 H 1.082929 2.141552 5.806442 7.001154 8.468813 + 31 H 2.138844 1.082499 3.987805 4.943622 6.022978 + 32 H 4.948311 3.988455 1.082561 2.125133 6.048683 + 33 H 7.002067 5.801750 2.136771 1.082278 4.741054 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479209 0.000000 + 23 H 4.289228 2.479156 0.000000 + 24 H 4.953238 4.287713 2.464982 0.000000 + 25 H 4.578304 5.996315 6.048680 4.731343 0.000000 + 26 H 6.682964 8.377411 8.469489 6.929404 2.443827 + 27 H 10.101941 11.425395 10.742685 8.498378 5.922493 + 28 H 12.123968 13.641486 13.112445 10.918527 7.891963 + 29 H 12.340041 14.167598 14.051193 12.092985 8.294922 + 30 H 10.570788 12.600328 12.859990 11.198582 6.899787 + 31 H 8.171052 10.160912 10.436534 8.858690 4.525464 + 32 H 8.488895 9.768797 9.106706 6.890376 4.943985 + 33 H 6.962353 7.828334 6.912793 4.669489 4.304760 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464091 0.000000 + 28 H 5.927462 2.455305 0.000000 + 29 H 5.965404 4.279648 2.479494 0.000000 + 30 H 4.530403 4.938954 4.283983 2.479520 0.000000 + 31 H 2.323392 4.286749 4.938828 4.279675 2.455453 + 32 H 4.289592 2.319432 4.529651 5.967484 5.931282 + 33 H 4.944100 4.524526 6.900799 8.298342 7.896831 + 31 32 33 + 31 H 0.000000 + 32 H 4.467593 0.000000 + 33 H 5.926804 2.446130 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311760 -1.007266 0.083092 + 2 6 0 3.549904 -0.362278 0.034271 + 3 6 0 3.703369 0.969877 0.508726 + 4 6 0 4.934215 1.596784 0.467115 + 5 6 0 6.054606 0.929887 -0.030237 + 6 6 0 5.928661 -0.382491 -0.487888 + 7 6 0 4.704475 -1.022906 -0.458319 + 8 6 0 0.945194 -0.747463 0.068894 + 9 6 0 0.419057 0.430141 -0.534481 + 10 6 0 -0.936577 0.674115 -0.552031 + 11 6 0 -1.856662 -0.230124 0.006820 + 12 6 0 -3.306607 0.039318 -0.021360 + 13 6 0 -4.231730 -0.998627 -0.197377 + 14 6 0 -5.596054 -0.744533 -0.224273 + 15 6 0 -6.071352 0.554004 -0.074449 + 16 6 0 -5.166749 1.595718 0.101773 + 17 6 0 -3.802372 1.341762 0.127226 + 18 6 0 -1.343339 -1.402346 0.589275 + 19 6 0 0.009440 -1.659612 0.624230 + 20 1 0 2.840755 1.484803 0.910733 + 21 1 0 5.028374 2.612833 0.830550 + 22 1 0 7.016098 1.425967 -0.056460 + 23 1 0 6.796095 -0.904896 -0.871868 + 24 1 0 4.608753 -2.040015 -0.815504 + 25 1 0 1.101526 1.130427 -0.997893 + 26 1 0 -1.302218 1.569271 -1.039367 + 27 1 0 -3.876415 -2.010723 -0.342762 + 28 1 0 -6.290290 -1.562498 -0.371556 + 29 1 0 -7.135411 0.752046 -0.094880 + 30 1 0 -5.525266 2.609666 0.228700 + 31 1 0 -3.112312 2.159282 0.292398 + 32 1 0 -2.024014 -2.107029 1.049754 + 33 1 0 0.378888 -2.562901 1.092102 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6168516 0.1300685 0.1225106 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6891543448 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6635003828 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948669 A.U. after 3 cycles + NFock= 3 Conv=0.86D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000369 -0.000000965 -0.000000011 + 2 6 0.000000419 0.000000477 0.000000223 + 3 6 -0.000000172 -0.000000158 -0.000000491 + 4 6 0.000000533 -0.000000280 0.000000147 + 5 6 -0.000000366 -0.000000349 0.000000110 + 6 6 0.000000025 0.000000121 0.000000084 + 7 6 0.000000459 0.000000186 0.000000562 + 8 6 0.000000889 0.000000721 0.000000058 + 9 6 -0.000000312 0.000000009 0.000000192 + 10 6 -0.000000555 -0.000000050 0.000000009 + 11 6 0.000000206 -0.000000073 0.000000393 + 12 6 0.000000009 0.000000224 0.000000049 + 13 6 0.000000171 0.000000011 0.000000189 + 14 6 0.000000245 0.000000200 0.000000104 + 15 6 -0.000000332 -0.000000032 -0.000000045 + 16 6 0.000000217 -0.000000254 -0.000000311 + 17 6 0.000000057 -0.000000178 -0.000000421 + 18 6 -0.000000058 0.000000331 -0.000000152 + 19 6 -0.000001005 0.000000256 -0.000000105 + 20 1 -0.000000182 -0.000000173 -0.000000055 + 21 1 -0.000000133 -0.000000311 -0.000000300 + 22 1 -0.000000057 -0.000000214 -0.000000034 + 23 1 -0.000000056 0.000000011 0.000000373 + 24 1 -0.000000043 0.000000350 0.000000250 + 25 1 0.000000011 -0.000000399 0.000000284 + 26 1 0.000000305 -0.000000309 -0.000000151 + 27 1 -0.000000095 0.000000353 0.000000104 + 28 1 0.000000062 0.000000309 -0.000000018 + 29 1 0.000000052 -0.000000074 -0.000000157 + 30 1 0.000000025 -0.000000347 -0.000000259 + 31 1 -0.000000279 -0.000000325 -0.000000300 + 32 1 0.000000162 0.000000469 -0.000000072 + 33 1 0.000000167 0.000000464 -0.000000249 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000001005 RMS 0.000000308 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000000777 RMS 0.000000149 + Search for a local minimum. + Step number 13 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 10 11 + 12 13 + DE= 7.28D-12 DEPred=-5.29D-11 R=-1.37D-01 + Trust test=-1.37D-01 RLast= 6.72D-05 DXMaxT set to 4.24D-01 + ITU= -1 0 0 0 0 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00407 0.00816 0.01532 0.01747 0.01801 + Eigenvalues --- 0.01931 0.01993 0.02039 0.02057 0.02069 + Eigenvalues --- 0.02076 0.02082 0.02084 0.02110 0.02117 + Eigenvalues --- 0.02119 0.02124 0.02127 0.02136 0.02146 + Eigenvalues --- 0.02150 0.02151 0.02155 0.02156 0.02166 + Eigenvalues --- 0.02177 0.02190 0.02223 0.02336 0.02485 + Eigenvalues --- 0.10620 0.14098 0.15824 0.15986 0.15993 + Eigenvalues --- 0.15994 0.15999 0.15999 0.16000 0.16001 + Eigenvalues --- 0.16008 0.16010 0.16044 0.16073 0.16191 + Eigenvalues --- 0.19864 0.21749 0.21990 0.22001 0.22094 + Eigenvalues --- 0.22374 0.22741 0.23092 0.23563 0.24966 + Eigenvalues --- 0.24994 0.25127 0.25806 0.32613 0.33303 + Eigenvalues --- 0.34973 0.35006 0.35033 0.35072 0.35132 + Eigenvalues --- 0.35143 0.35150 0.35160 0.35163 0.35176 + Eigenvalues --- 0.35189 0.35205 0.35406 0.35578 0.36650 + Eigenvalues --- 0.41270 0.41474 0.41534 0.41895 0.42543 + Eigenvalues --- 0.42857 0.43863 0.44923 0.45120 0.45389 + Eigenvalues --- 0.45954 0.46019 0.46203 0.46253 0.46758 + Eigenvalues --- 0.46837 0.48010 0.49697 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 + RFO step: Lambda=-1.98672448D-11. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + DIIS inversion failure, remove point 2. + Use linear search instead of GDIIS. + RFO step: Lambda= 0.00000000D+00 EMin= 4.07280803D-03 + Quartic linear search produced a step of -0.67480. + Iteration 1 RMS(Cart)= 0.00007682 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63980 0.00000 0.00000 0.00001 0.00001 2.63981 + R2 2.62883 0.00000 0.00000 -0.00000 -0.00000 2.62882 + R3 2.68800 -0.00000 0.00000 -0.00001 -0.00001 2.68799 + R4 2.68055 0.00000 -0.00000 -0.00000 -0.00000 2.68055 + R5 2.61147 0.00000 -0.00000 0.00000 0.00000 2.61147 + R6 2.04480 0.00000 -0.00000 0.00000 0.00000 2.04480 + R7 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 + R8 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 + R9 2.63726 0.00000 -0.00000 -0.00000 -0.00000 2.63726 + R10 2.04514 -0.00000 -0.00000 0.00000 0.00000 2.04514 + R11 2.61140 -0.00000 0.00000 0.00000 0.00000 2.61141 + R12 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 + R13 2.04515 0.00000 0.00000 -0.00000 -0.00000 2.04515 + R14 2.69088 0.00000 0.00000 -0.00000 0.00000 2.69088 + R15 2.68318 0.00000 0.00000 0.00000 0.00000 2.68318 + R16 2.60315 -0.00000 -0.00000 0.00000 -0.00000 2.60315 + R17 2.04485 0.00000 -0.00000 0.00000 0.00000 2.04485 + R18 2.65674 -0.00000 0.00000 -0.00000 -0.00000 2.65674 + R19 2.04623 -0.00000 0.00000 -0.00000 -0.00000 2.04623 + R20 2.78742 -0.00000 -0.00000 -0.00000 -0.00000 2.78742 + R21 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 + R22 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 + R23 2.64846 -0.00000 0.00000 -0.00000 -0.00000 2.64846 + R24 2.62302 -0.00000 0.00000 -0.00000 -0.00000 2.62302 + R25 2.04556 -0.00000 0.00000 -0.00000 0.00000 2.04556 + R26 2.62839 0.00000 -0.00000 0.00000 0.00000 2.62839 + R27 2.04643 0.00000 0.00000 -0.00000 -0.00000 2.04643 + R28 2.62837 0.00000 -0.00000 0.00000 0.00000 2.62837 + R29 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 + R30 2.62302 -0.00000 0.00000 -0.00000 -0.00000 2.62302 + R31 2.04644 -0.00000 0.00000 -0.00000 -0.00000 2.04644 + R32 2.04563 -0.00000 -0.00000 0.00000 0.00000 2.04563 + R33 2.60304 -0.00000 0.00000 -0.00000 -0.00000 2.60304 + R34 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 + R35 2.04521 0.00000 0.00000 -0.00000 0.00000 2.04521 + A1 2.47205 0.00000 -0.00001 0.00001 0.00001 2.47206 + A2 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 + A3 2.11593 0.00000 -0.00000 -0.00000 -0.00000 2.11592 + A4 2.05351 -0.00000 -0.00000 0.00001 0.00000 2.05352 + A5 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 + A6 2.07554 0.00000 -0.00000 0.00000 0.00000 2.07555 + A7 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 + A8 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 + A9 2.08616 -0.00000 -0.00000 0.00000 0.00000 2.08616 + A10 2.09216 0.00000 -0.00000 0.00000 0.00000 2.09216 + A11 2.08728 0.00000 -0.00000 0.00000 0.00000 2.08728 + A12 2.09771 0.00000 -0.00000 -0.00000 -0.00000 2.09771 + A13 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 + A14 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 + A15 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 + A16 2.08703 0.00000 -0.00000 0.00000 0.00000 2.08703 + A17 2.10907 0.00000 0.00000 -0.00000 -0.00000 2.10906 + A18 2.07181 -0.00000 -0.00000 0.00000 0.00000 2.07181 + A19 2.10230 0.00000 -0.00000 -0.00000 -0.00000 2.10230 + A20 2.11969 -0.00000 0.00000 -0.00000 -0.00000 2.11969 + A21 2.12168 0.00000 -0.00000 0.00000 0.00000 2.12168 + A22 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 + A23 2.11237 0.00000 -0.00000 -0.00000 -0.00000 2.11237 + A24 2.07559 -0.00000 -0.00000 0.00000 0.00000 2.07560 + A25 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 + A26 2.12360 0.00000 0.00000 -0.00000 -0.00000 2.12360 + A27 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 + A28 2.08245 0.00000 -0.00000 0.00000 0.00000 2.08245 + A29 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 + A30 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05102 + A31 2.11658 -0.00000 -0.00000 -0.00000 -0.00000 2.11658 + A32 2.11296 -0.00000 -0.00000 0.00000 -0.00000 2.11296 + A33 2.11233 0.00000 0.00000 -0.00000 -0.00000 2.11233 + A34 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 + A35 2.11260 0.00000 -0.00000 0.00000 -0.00000 2.11260 + A36 2.08593 0.00000 -0.00000 0.00000 0.00000 2.08593 + A37 2.08426 -0.00000 0.00000 -0.00000 0.00000 2.08426 + A38 2.09983 0.00000 -0.00000 0.00000 0.00000 2.09983 + A39 2.08804 -0.00000 0.00000 -0.00000 -0.00000 2.08804 + A40 2.09527 0.00000 -0.00000 0.00000 -0.00000 2.09527 + A41 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 + A42 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 + A43 2.09979 0.00000 -0.00000 0.00000 0.00000 2.09979 + A44 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 + A45 2.09531 0.00000 -0.00000 0.00000 -0.00000 2.09530 + A46 2.08814 -0.00000 0.00000 -0.00000 -0.00000 2.08814 + A47 2.11272 0.00000 -0.00000 0.00000 -0.00000 2.11272 + A48 2.08577 0.00000 -0.00000 0.00000 0.00000 2.08577 + A49 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 + A50 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12324 + A51 2.08215 0.00000 -0.00000 0.00000 0.00000 2.08215 + A52 2.07730 -0.00000 0.00000 -0.00000 0.00000 2.07730 + A53 2.11451 0.00000 0.00000 -0.00000 -0.00000 2.11451 + A54 2.07177 -0.00000 -0.00000 0.00000 0.00000 2.07177 + A55 2.09681 -0.00000 0.00000 -0.00000 -0.00000 2.09681 + D1 0.48404 0.00000 0.00000 0.00011 0.00011 0.48414 + D2 -2.68553 0.00000 0.00000 0.00011 0.00011 -2.68542 + D3 0.44338 -0.00000 -0.00002 -0.00012 -0.00014 0.44323 + D4 -2.72687 -0.00000 -0.00002 -0.00012 -0.00014 -2.72701 + D5 3.13208 0.00000 0.00000 0.00000 0.00001 3.13209 + D6 -0.00195 -0.00000 0.00001 -0.00000 0.00000 -0.00195 + D7 0.01749 -0.00000 0.00000 0.00000 0.00000 0.01749 + D8 -3.11654 -0.00000 0.00001 -0.00000 0.00000 -3.11654 + D9 -3.12780 -0.00000 -0.00000 -0.00000 -0.00001 -3.12780 + D10 0.01781 -0.00000 -0.00000 -0.00000 -0.00000 0.01781 + D11 -0.01325 0.00000 -0.00000 -0.00000 -0.00000 -0.01325 + D12 3.13236 0.00000 -0.00000 0.00000 -0.00000 3.13236 + D13 -0.01055 -0.00000 -0.00000 -0.00000 -0.00000 -0.01056 + D14 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13803 + D15 3.12337 0.00000 -0.00000 0.00000 0.00000 3.12337 + D16 -0.01123 0.00000 -0.00000 0.00000 0.00000 -0.01122 + D17 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 + D18 -3.13775 -0.00000 -0.00000 -0.00000 -0.00000 -3.13775 + D19 3.13341 0.00000 -0.00000 0.00000 0.00000 3.13341 + D20 -0.00318 0.00000 -0.00000 0.00000 -0.00000 -0.00318 + D21 0.00544 -0.00000 0.00000 -0.00000 0.00000 0.00544 + D22 -3.13834 -0.00000 0.00000 -0.00000 0.00000 -3.13834 + D23 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 + D24 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 + D25 0.00203 -0.00000 -0.00000 0.00000 0.00000 0.00203 + D26 3.13953 -0.00000 0.00000 -0.00000 -0.00000 3.13953 + D27 -3.13738 0.00000 -0.00000 0.00000 0.00000 -3.13738 + D28 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 + D29 3.13340 0.00000 0.00000 -0.00000 0.00000 3.13340 + D30 0.00915 -0.00000 0.00001 -0.00000 0.00000 0.00916 + D31 0.01920 -0.00000 0.00000 -0.00000 -0.00000 0.01920 + D32 -3.10505 -0.00000 0.00001 -0.00001 0.00000 -3.10505 + D33 -3.12593 0.00000 0.00000 0.00000 0.00000 -3.12593 + D34 0.03003 0.00000 0.00000 -0.00000 -0.00000 0.03002 + D35 -0.01176 0.00000 -0.00000 0.00000 0.00000 -0.01176 + D36 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 + D37 -0.01357 -0.00000 -0.00000 0.00000 0.00000 -0.01357 + D38 -3.11787 -0.00000 0.00000 -0.00000 0.00000 -3.11787 + D39 3.11048 0.00000 -0.00001 0.00001 -0.00000 3.11048 + D40 0.00618 0.00000 -0.00000 0.00000 -0.00000 0.00618 + D41 -3.13819 0.00000 0.00000 0.00000 0.00000 -3.13819 + D42 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 + D43 -0.03401 0.00000 -0.00000 0.00000 0.00000 -0.03401 + D44 3.10397 -0.00000 -0.00001 0.00000 -0.00000 3.10397 + D45 2.50942 -0.00000 -0.00001 -0.00002 -0.00003 2.50939 + D46 -0.63227 -0.00000 -0.00002 -0.00002 -0.00003 -0.63231 + D47 -0.62842 -0.00000 -0.00001 -0.00002 -0.00003 -0.62845 + D48 2.51307 -0.00000 -0.00001 -0.00002 -0.00003 2.51304 + D49 0.00777 0.00000 0.00000 -0.00000 0.00000 0.00777 + D50 3.11550 0.00000 0.00000 0.00000 0.00001 3.11551 + D51 -3.13743 0.00000 -0.00000 -0.00000 -0.00000 -3.13743 + D52 -0.02970 -0.00000 -0.00000 0.00000 0.00000 -0.02970 + D53 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 + D54 -0.03020 -0.00000 -0.00000 0.00000 -0.00000 -0.03020 + D55 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 + D56 3.11149 0.00000 0.00000 0.00000 0.00000 3.11150 + D57 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 + D58 -0.02958 -0.00000 0.00000 0.00000 0.00000 -0.02958 + D59 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 + D60 3.11191 -0.00000 -0.00000 0.00000 -0.00000 3.11191 + D61 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 + D62 3.13096 -0.00000 -0.00000 0.00000 -0.00000 3.13096 + D63 -3.11224 -0.00000 -0.00000 -0.00000 -0.00000 -3.11224 + D64 0.01992 0.00000 -0.00000 0.00000 -0.00000 0.01991 + D65 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 + D66 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 + D67 -3.13144 -0.00000 0.00000 -0.00000 -0.00000 -3.13144 + D68 0.01008 -0.00000 0.00000 -0.00000 0.00000 0.01008 + D69 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 + D70 -3.13167 0.00000 0.00000 -0.00000 0.00000 -3.13167 + D71 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 + D72 0.01000 -0.00000 0.00000 -0.00000 0.00000 0.01000 + D73 -0.00126 -0.00000 -0.00000 0.00000 0.00000 -0.00126 + D74 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 + D75 3.13099 0.00000 -0.00000 0.00000 0.00000 3.13099 + D76 0.01979 0.00000 -0.00000 0.00000 -0.00000 0.01979 + D77 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 + D78 3.12549 -0.00000 -0.00000 0.00000 -0.00000 3.12549 + D79 -3.10935 -0.00000 -0.00000 -0.00000 -0.00001 -3.10936 + D80 0.01767 0.00000 -0.00000 -0.00000 -0.00000 0.01767 + Item Value Threshold Converged? + Maximum Force 0.000001 0.000015 YES + RMS Force 0.000000 0.000010 YES + Maximum Displacement 0.000317 0.000060 NO + RMS Displacement 0.000077 0.000040 NO + Predicted change in Energy=-6.231838D-12 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241659 0.056010 -0.703611 + 2 6 0 3.433096 -0.155697 -0.005712 + 3 6 0 3.495311 -1.072245 1.080268 + 4 6 0 4.680687 -1.284150 1.758285 + 5 6 0 5.844136 -0.611570 1.382244 + 6 6 0 5.808021 0.281620 0.310540 + 7 6 0 4.630215 0.509382 -0.375414 + 8 6 0 0.860596 0.011496 -0.542738 + 9 6 0 0.255965 0.174528 0.736120 + 10 6 0 -1.113114 0.138452 0.884094 + 11 6 0 -1.969921 -0.043531 -0.215580 + 12 6 0 -3.434818 -0.076299 -0.046061 + 13 6 0 -4.287067 0.476539 -1.011568 + 14 6 0 -5.665498 0.445863 -0.851401 + 15 6 0 -6.228136 -0.139711 0.277800 + 16 6 0 -5.396615 -0.693566 1.245450 + 17 6 0 -4.018139 -0.661588 1.085925 + 18 6 0 -1.378428 -0.188565 -1.482844 + 19 6 0 -0.011305 -0.164029 -1.649550 + 20 1 0 2.599433 -1.608454 1.364427 + 21 1 0 4.705303 -1.984111 2.584574 + 22 1 0 6.769672 -0.785219 1.915610 + 23 1 0 6.709205 0.803474 0.013346 + 24 1 0 4.604108 1.203908 -1.204997 + 25 1 0 0.889519 0.344849 1.596652 + 26 1 0 -1.538482 0.288371 1.868512 + 27 1 0 -3.863625 0.960083 -1.882548 + 28 1 0 -6.302380 0.888697 -1.607047 + 29 1 0 -7.303188 -0.164101 0.402403 + 30 1 0 -5.823366 -1.160415 2.124467 + 31 1 0 -3.385405 -1.120902 1.834578 + 32 1 0 -2.009893 -0.354632 -2.346333 + 33 1 0 0.418426 -0.292967 -2.634452 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396927 0.000000 + 3 C 2.454960 1.422422 0.000000 + 4 C 3.715619 2.437535 1.381929 0.000000 + 5 C 4.215957 2.819106 2.412549 1.395487 0.000000 + 6 C 3.714612 2.435474 2.788201 2.412153 1.395579 + 7 C 2.453255 1.418487 2.430754 2.787827 2.412364 + 8 C 1.391113 2.633269 3.278775 4.643975 5.378609 + 9 C 2.455576 3.279256 3.488014 4.769773 5.680060 + 10 C 3.712426 4.641799 4.768841 6.029605 7.015270 + 11 C 4.240930 5.408254 5.710186 7.047401 7.995949 + 12 C 5.715966 6.868491 7.091348 8.400952 9.403487 + 13 C 6.549499 7.811042 8.206090 9.549489 10.466881 + 14 C 7.918141 9.157591 9.484536 10.809577 11.771959 + 15 C 8.528710 9.665403 9.800968 11.068152 12.131867 + 16 C 7.918581 8.934120 8.901518 10.107611 11.241882 + 17 C 6.549996 7.547747 7.524666 8.746955 9.866852 + 18 C 3.711072 5.033266 5.577075 6.958312 7.781587 + 19 C 2.453378 3.816565 4.535760 5.906167 6.608953 + 20 H 2.678661 2.163972 1.082063 2.142875 3.394435 + 21 H 4.587353 3.416313 2.135069 1.083192 2.150909 + 22 H 5.298197 3.901348 3.391404 2.153495 1.082243 + 23 H 4.586033 3.413688 3.871145 3.393799 2.150483 + 24 H 2.673990 2.158259 3.410681 3.870057 3.395209 + 25 H 2.683825 3.047605 3.010807 4.129494 5.050637 + 26 H 4.578130 5.331651 5.273678 6.415843 7.453147 + 27 H 6.283449 7.616404 8.189174 9.554974 10.361930 + 28 H 8.631927 9.921417 10.347062 11.690787 12.598592 + 29 H 9.611234 10.744041 10.857799 12.112233 13.191378 + 30 H 8.632632 9.551398 9.377412 10.511162 11.703962 + 31 H 6.284216 7.128130 6.922109 8.068105 9.254645 + 32 H 4.576337 5.928255 6.524096 7.904161 8.697935 + 33 H 2.678453 4.002168 4.886066 6.200440 6.758231 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381896 0.000000 + 8 C 5.027730 3.806036 0.000000 + 9 C 5.569373 4.525671 1.423950 0.000000 + 10 C 6.946335 5.891500 2.438749 1.377525 0.000000 + 11 C 7.802493 6.625183 2.849892 2.430607 1.405887 + 12 C 9.256638 8.092976 4.324925 3.781085 2.510302 + 13 C 10.183161 8.940005 5.189846 4.876963 3.712387 + 14 C 11.533375 10.306906 6.547813 6.136577 4.881664 + 15 C 12.043573 10.897329 7.137665 6.507870 5.158334 + 16 C 11.285784 10.227981 6.545794 5.741486 4.378494 + 17 C 9.901731 8.848768 5.187257 4.369144 3.019928 + 18 C 7.421749 6.149579 2.436607 2.779727 2.404107 + 19 C 6.156713 4.860104 1.419878 2.424350 2.779357 + 20 H 3.870154 3.411209 3.047141 3.010919 4.131030 + 21 H 3.394224 3.871005 5.342687 5.279500 6.422686 + 22 H 2.153872 3.391469 6.449450 6.688848 8.003469 + 23 H 1.082954 2.135375 5.928127 6.523978 7.898680 + 24 H 2.144033 1.082245 3.984258 4.871746 6.179492 + 25 H 5.084264 4.231893 2.165398 1.082088 2.135622 + 26 H 7.509889 6.567867 3.412677 2.124927 1.082817 + 27 H 9.940357 8.638281 5.001317 4.944243 3.986815 + 28 H 12.276298 11.008289 7.294550 7.000883 5.804923 + 29 H 13.119105 11.977675 8.220188 7.574090 6.216155 + 30 H 11.859973 10.877269 7.291276 6.377134 5.041037 + 31 H 9.423844 8.473019 4.996246 4.018000 2.766351 + 32 H 8.281520 6.980120 3.409797 3.862077 3.388658 + 33 H 6.168538 4.846254 2.159509 3.406714 3.861593 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475037 0.000000 + 13 C 2.504643 1.401486 0.000000 + 14 C 3.781675 2.428407 1.388045 0.000000 + 15 C 4.287781 2.812744 2.410391 1.390882 0.000000 + 16 C 3.781453 2.428511 2.773874 2.401537 1.390873 + 17 C 2.504217 1.401505 2.401485 2.773711 2.410292 + 18 C 1.406008 2.511113 3.020702 4.379519 5.159643 + 19 C 2.430425 3.781443 4.370296 5.742727 6.508783 + 20 H 5.081771 6.383507 7.577363 8.799955 9.014651 + 21 H 7.494353 8.764791 9.992485 11.192150 11.325330 + 22 H 9.026215 10.415486 11.507036 12.798647 13.116482 + 23 H 8.723363 10.182276 11.048771 12.410035 12.974372 + 24 H 6.764089 8.222311 8.922974 10.303615 11.015512 + 25 H 3.407553 4.644972 5.798034 6.997958 7.255011 + 26 H 2.154005 2.719313 3.985597 4.945198 4.970560 + 27 H 2.715169 2.151894 1.082461 2.138793 3.386379 + 28 H 4.644936 3.404527 2.141485 1.082923 2.148438 + 29 H 5.370306 3.895268 3.392156 2.150839 1.082524 + 30 H 4.644598 3.404652 3.856754 3.385386 2.148453 + 31 H 2.714308 2.151846 3.386054 3.855912 3.386356 + 32 H 2.153716 2.720135 2.767303 4.029772 4.972508 + 33 H 3.408425 4.646957 5.036622 6.382733 7.258201 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388044 0.000000 + 18 C 4.883077 3.713542 0.000000 + 19 C 6.137018 4.876997 1.377468 0.000000 + 20 H 8.049097 6.690768 5.093763 4.241035 0.000000 + 21 H 10.271685 8.949495 7.535229 6.594460 2.462634 + 22 H 12.185075 10.820375 8.848561 7.686214 4.286305 + 23 H 12.260102 10.879924 8.284476 6.990461 4.953084 + 24 H 10.469936 9.114359 6.148733 4.834348 4.304653 + 25 H 6.380998 5.035759 3.861530 3.407091 2.606363 + 26 H 4.029590 2.768314 3.388905 3.861825 4.579781 + 27 H 3.856032 3.386077 2.766832 4.019737 7.675373 + 28 H 3.385367 3.856584 5.041946 6.378688 9.711215 + 29 H 2.150833 3.392086 6.217518 7.575095 10.053535 + 30 H 1.082929 2.141552 5.806432 7.001145 8.468881 + 31 H 2.138844 1.082499 3.987793 4.943612 6.023042 + 32 H 4.948300 3.988442 1.082561 2.125133 6.048777 + 33 H 7.002059 5.801741 2.136770 1.082278 4.741132 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479209 0.000000 + 23 H 4.289228 2.479155 0.000000 + 24 H 4.953237 4.287713 2.464983 0.000000 + 25 H 4.578237 5.996247 6.048631 4.731320 0.000000 + 26 H 6.682947 8.377365 8.469435 6.929364 2.443827 + 27 H 10.101980 11.425370 10.742611 8.498296 5.922476 + 28 H 12.124018 13.641468 13.112372 10.918447 7.891950 + 29 H 12.340104 14.167603 14.051147 12.092927 8.294921 + 30 H 10.570858 12.600357 12.859978 11.198552 6.899800 + 31 H 8.171119 10.160947 10.436535 8.858672 4.525485 + 32 H 8.488988 9.768845 9.106699 6.890334 4.943986 + 33 H 6.962436 7.828390 6.912808 4.669465 4.304762 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464071 0.000000 + 28 H 5.927446 2.455305 0.000000 + 29 H 5.965404 4.279648 2.479494 0.000000 + 30 H 4.530422 4.938954 4.283983 2.479520 0.000000 + 31 H 2.323430 4.286749 4.938827 4.279675 2.455453 + 32 H 4.289592 2.319461 4.529664 5.967481 5.931266 + 33 H 4.944100 4.524540 6.900806 8.298339 7.896818 + 31 32 33 + 31 H 0.000000 + 32 H 4.467574 0.000000 + 33 H 5.926790 2.446130 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311756 -1.007253 0.083209 + 2 6 0 3.549907 -0.362274 0.034316 + 3 6 0 3.703403 0.969885 0.508737 + 4 6 0 4.934251 1.596785 0.467047 + 5 6 0 6.054610 0.929871 -0.030352 + 6 6 0 5.928633 -0.382515 -0.487970 + 7 6 0 4.704444 -1.022921 -0.458322 + 8 6 0 0.945192 -0.747454 0.068982 + 9 6 0 0.419068 0.430165 -0.534377 + 10 6 0 -0.936566 0.674137 -0.551956 + 11 6 0 -1.856663 -0.230118 0.006849 + 12 6 0 -3.306608 0.039321 -0.021365 + 13 6 0 -4.231721 -0.998618 -0.197466 + 14 6 0 -5.596045 -0.744527 -0.224394 + 15 6 0 -6.071352 0.553999 -0.074513 + 16 6 0 -5.166759 1.595706 0.101797 + 17 6 0 -3.802381 1.341753 0.127279 + 18 6 0 -1.343354 -1.402355 0.589287 + 19 6 0 0.009424 -1.659619 0.624273 + 20 1 0 2.840813 1.484825 0.910780 + 21 1 0 5.028436 2.612841 0.830456 + 22 1 0 7.016103 1.425944 -0.056637 + 23 1 0 6.796044 -0.904933 -0.871986 + 24 1 0 4.608696 -2.040037 -0.815482 + 25 1 0 1.101548 1.130463 -0.997756 + 26 1 0 -1.302196 1.569304 -1.039278 + 27 1 0 -3.876398 -2.010705 -0.342893 + 28 1 0 -6.290272 -1.562487 -0.371744 + 29 1 0 -7.135411 0.752039 -0.094968 + 30 1 0 -5.525284 2.609645 0.228768 + 31 1 0 -3.112330 2.159267 0.292519 + 32 1 0 -2.024041 -2.107053 1.049726 + 33 1 0 0.378861 -2.562919 1.092132 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6168458 0.1300685 0.1225106 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6890831481 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6634291495 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Lowest energy guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948670 A.U. after 4 cycles + NFock= 4 Conv=0.93D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000657 0.000001124 0.000000196 + 2 6 -0.000001812 0.000000561 -0.000001495 + 3 6 0.000000685 -0.000001200 0.000001167 + 4 6 -0.000000110 -0.000000069 -0.000000412 + 5 6 0.000000135 -0.000000523 0.000000508 + 6 6 -0.000000584 0.000000223 -0.000000297 + 7 6 0.000001374 0.000000023 0.000000787 + 8 6 0.000001224 -0.000000397 -0.000000646 + 9 6 -0.000000596 0.000000307 0.000000580 + 10 6 -0.000000236 -0.000000316 -0.000000110 + 11 6 -0.000000119 0.000000398 0.000000357 + 12 6 0.000000050 -0.000000221 -0.000000346 + 13 6 0.000000301 0.000000137 -0.000000014 + 14 6 -0.000000100 0.000000155 0.000000065 + 15 6 -0.000000165 -0.000000064 -0.000000113 + 16 6 -0.000000185 -0.000000220 -0.000000232 + 17 6 0.000000242 0.000000026 0.000000022 + 18 6 0.000000322 0.000000329 -0.000000225 + 19 6 -0.000000720 0.000000087 0.000000255 + 20 1 -0.000000005 -0.000000082 -0.000000159 + 21 1 -0.000000108 -0.000000450 -0.000000181 + 22 1 -0.000000105 -0.000000265 -0.000000084 + 23 1 -0.000000024 0.000000040 0.000000357 + 24 1 -0.000000205 0.000000325 0.000000258 + 25 1 -0.000000093 -0.000000402 0.000000175 + 26 1 0.000000002 -0.000000322 0.000000095 + 27 1 0.000000034 0.000000354 0.000000123 + 28 1 0.000000024 0.000000279 -0.000000067 + 29 1 -0.000000033 -0.000000067 -0.000000137 + 30 1 -0.000000025 -0.000000378 -0.000000151 + 31 1 -0.000000063 -0.000000269 -0.000000228 + 32 1 0.000000031 0.000000393 0.000000005 + 33 1 0.000000204 0.000000484 -0.000000054 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000001812 RMS 0.000000464 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000001446 RMS 0.000000213 + Search for a local minimum. + Step number 14 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 10 11 + 12 13 14 + DE= -2.11D-10 DEPred=-6.23D-12 R= 3.38D+01 + Trust test= 3.38D+01 RLast= 2.58D-04 DXMaxT set to 4.24D-01 + ITU= 0 -1 0 0 0 0 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00394 0.00790 0.01508 0.01750 0.01806 + Eigenvalues --- 0.01958 0.02025 0.02035 0.02060 0.02070 + Eigenvalues --- 0.02076 0.02081 0.02097 0.02111 0.02118 + Eigenvalues --- 0.02120 0.02124 0.02126 0.02137 0.02148 + Eigenvalues --- 0.02150 0.02151 0.02156 0.02157 0.02164 + Eigenvalues --- 0.02176 0.02190 0.02273 0.02337 0.02577 + Eigenvalues --- 0.10358 0.13963 0.15703 0.15957 0.15992 + Eigenvalues --- 0.15995 0.15995 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16003 0.16012 0.16018 0.16066 0.16188 + Eigenvalues --- 0.20480 0.21258 0.21991 0.22001 0.22047 + Eigenvalues --- 0.22375 0.22588 0.22941 0.23560 0.24933 + Eigenvalues --- 0.25000 0.25117 0.25964 0.33141 0.33619 + Eigenvalues --- 0.34952 0.34988 0.35028 0.35071 0.35108 + Eigenvalues --- 0.35142 0.35145 0.35159 0.35163 0.35176 + Eigenvalues --- 0.35199 0.35215 0.35536 0.35618 0.36695 + Eigenvalues --- 0.41299 0.41531 0.41575 0.41848 0.41924 + Eigenvalues --- 0.42796 0.43618 0.44915 0.45123 0.45312 + Eigenvalues --- 0.45948 0.46015 0.46178 0.46283 0.46464 + Eigenvalues --- 0.46758 0.47852 0.49733 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 + RFO step: Lambda=-4.32458456D-11. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + DIIS inversion failure, remove point 2. + Use linear search instead of GDIIS. + RFO step: Lambda= 0.00000000D+00 EMin= 3.94094685D-03 + Quartic linear search produced a step of -0.14421. + Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63981 -0.00000 -0.00000 -0.00000 -0.00000 2.63981 + R2 2.62882 0.00000 0.00000 -0.00000 -0.00000 2.62882 + R3 2.68799 0.00000 0.00000 0.00000 0.00000 2.68799 + R4 2.68055 0.00000 0.00000 0.00000 0.00000 2.68055 + R5 2.61147 -0.00000 -0.00000 0.00000 -0.00000 2.61147 + R6 2.04480 -0.00000 -0.00000 0.00000 0.00000 2.04480 + R7 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 + R8 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 + R9 2.63726 0.00000 0.00000 0.00000 0.00000 2.63726 + R10 2.04514 -0.00000 -0.00000 -0.00000 -0.00000 2.04514 + R11 2.61141 -0.00000 -0.00000 -0.00000 -0.00000 2.61140 + R12 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 + R13 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 + R14 2.69088 0.00000 -0.00000 0.00000 0.00000 2.69088 + R15 2.68318 0.00000 -0.00000 0.00000 0.00000 2.68318 + R16 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60314 + R17 2.04485 -0.00000 -0.00000 0.00000 0.00000 2.04485 + R18 2.65674 -0.00000 0.00000 -0.00000 -0.00000 2.65674 + R19 2.04623 0.00000 0.00000 -0.00000 -0.00000 2.04623 + R20 2.78742 -0.00000 0.00000 -0.00000 -0.00000 2.78742 + R21 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 + R22 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 + R23 2.64846 0.00000 0.00000 0.00000 0.00000 2.64846 + R24 2.62302 0.00000 0.00000 0.00000 0.00000 2.62302 + R25 2.04556 0.00000 -0.00000 -0.00000 -0.00000 2.04556 + R26 2.62839 0.00000 -0.00000 0.00000 0.00000 2.62839 + R27 2.04643 0.00000 0.00000 0.00000 0.00000 2.04643 + R28 2.62837 0.00000 -0.00000 0.00000 0.00000 2.62837 + R29 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 + R30 2.62302 0.00000 0.00000 0.00000 0.00000 2.62302 + R31 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 + R32 2.04563 -0.00000 -0.00000 -0.00000 -0.00000 2.04563 + R33 2.60304 -0.00000 0.00000 -0.00000 -0.00000 2.60304 + R34 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 + R35 2.04521 0.00000 -0.00000 0.00000 0.00000 2.04521 + A1 2.47206 -0.00000 -0.00000 -0.00000 -0.00000 2.47206 + A2 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 + A3 2.11592 0.00000 0.00000 0.00000 0.00000 2.11593 + A4 2.05352 -0.00000 -0.00000 -0.00000 -0.00000 2.05351 + A5 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 + A6 2.07555 -0.00000 -0.00000 -0.00000 -0.00000 2.07554 + A7 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 + A8 2.10485 0.00000 0.00000 -0.00000 0.00000 2.10485 + A9 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 + A10 2.09216 0.00000 -0.00000 0.00000 0.00000 2.09216 + A11 2.08728 -0.00000 -0.00000 0.00000 -0.00000 2.08728 + A12 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 + A13 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 + A14 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 + A15 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0.000040 YES + Predicted change in Energy=-2.726057D-11 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241660 0.056008 -0.703613 + 2 6 0 3.433095 -0.155698 -0.005713 + 3 6 0 3.495321 -1.072285 1.080236 + 4 6 0 4.680698 -1.284193 1.758252 + 5 6 0 5.844136 -0.611578 1.382242 + 6 6 0 5.808011 0.281650 0.310571 + 7 6 0 4.630206 0.509417 -0.375383 + 8 6 0 0.860599 0.011496 -0.542740 + 9 6 0 0.255966 0.174534 0.736118 + 10 6 0 -1.113113 0.138461 0.884093 + 11 6 0 -1.969921 -0.043527 -0.215579 + 12 6 0 -3.434818 -0.076295 -0.046060 + 13 6 0 -4.287069 0.476509 -1.011585 + 14 6 0 -5.665500 0.445833 -0.851417 + 15 6 0 -6.228137 -0.139707 0.277802 + 16 6 0 -5.396614 -0.693527 1.245470 + 17 6 0 -4.018138 -0.661548 1.085945 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4.877002 1.377468 0.000000 + 20 H 8.049125 6.690797 5.093761 4.241026 0.000000 + 21 H 10.271705 8.949515 7.535226 6.594454 2.462633 + 22 H 12.185074 10.820374 8.848560 7.686214 4.286305 + 23 H 12.260083 10.879905 8.284477 6.990467 4.953084 + 24 H 10.469914 9.114337 6.148734 4.834357 4.304653 + 25 H 6.380992 5.035751 3.861530 3.407091 2.606432 + 26 H 4.029584 2.768303 3.388905 3.861825 4.579833 + 27 H 3.856032 3.386077 2.766820 4.019729 7.675385 + 28 H 3.385367 3.856583 5.041938 6.378681 9.711229 + 29 H 2.150833 3.392086 6.217520 7.575096 10.053558 + 30 H 1.082929 2.141551 5.806439 7.001151 8.468912 + 31 H 2.138843 1.082498 3.987805 4.943623 6.023078 + 32 H 4.948308 3.988452 1.082561 2.125132 6.048765 + 33 H 7.002065 5.801748 2.136770 1.082279 4.741107 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479209 0.000000 + 23 H 4.289227 2.479154 0.000000 + 24 H 4.953238 4.287713 2.464984 0.000000 + 25 H 4.578278 5.996250 6.048602 4.731280 0.000000 + 26 H 6.682983 8.377365 8.469404 6.929325 2.443824 + 27 H 10.101991 11.425378 10.742611 8.498293 5.922492 + 28 H 12.124030 13.641473 13.112367 10.918438 7.891962 + 29 H 12.340123 14.167605 14.051134 12.092911 8.294924 + 30 H 10.570880 12.600353 12.859954 11.198526 6.899788 + 31 H 8.171142 10.160944 10.436513 8.858649 4.525469 + 32 H 8.488977 9.768842 9.106705 6.890343 4.943985 + 33 H 6.962418 7.828389 6.912826 4.669493 4.304763 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464091 0.000000 + 28 H 5.927463 2.455303 0.000000 + 29 H 5.965409 4.279648 2.479495 0.000000 + 30 H 4.530409 4.938953 4.283984 2.479521 0.000000 + 31 H 2.323402 4.286750 4.938827 4.279674 2.455451 + 32 H 4.289593 2.319433 4.529648 5.967482 5.931278 + 33 H 4.944100 4.524526 6.900795 8.298339 7.896828 + 31 32 33 + 31 H 0.000000 + 32 H 4.467591 0.000000 + 33 H 5.926804 2.446128 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311757 -1.007255 0.083208 + 2 6 0 3.549906 -0.362276 0.034314 + 3 6 0 3.703413 0.969865 0.508787 + 4 6 0 4.934261 1.596765 0.467101 + 5 6 0 6.054611 0.929869 -0.030343 + 6 6 0 5.928624 -0.382498 -0.488013 + 7 6 0 4.704436 -1.022904 -0.458371 + 8 6 0 0.945194 -0.747457 0.068981 + 9 6 0 0.419069 0.430162 -0.534381 + 10 6 0 -0.936565 0.674134 -0.551962 + 11 6 0 -1.856663 -0.230118 0.006845 + 12 6 0 -3.306608 0.039322 -0.021367 + 13 6 0 -4.231723 -0.998621 -0.197433 + 14 6 0 -5.596048 -0.744529 -0.224358 + 15 6 0 -6.071354 0.554002 -0.074513 + 16 6 0 -5.166758 1.595713 0.101760 + 17 6 0 -3.802380 1.341760 0.127241 + 18 6 0 -1.343355 -1.402352 0.589288 + 19 6 0 0.009423 -1.659618 0.624274 + 20 1 0 2.840831 1.484790 0.910863 + 21 1 0 5.028453 2.612806 0.830549 + 22 1 0 7.016104 1.425942 -0.056624 + 23 1 0 6.796027 -0.904900 -0.872066 + 24 1 0 4.608679 -2.040005 -0.815570 + 25 1 0 1.101549 1.130461 -0.997758 + 26 1 0 -1.302193 1.569301 -1.039287 + 27 1 0 -3.876404 -2.010712 -0.342834 + 28 1 0 -6.290276 -1.562493 -0.371679 + 29 1 0 -7.135412 0.752042 -0.094966 + 30 1 0 -5.525280 2.609657 0.228703 + 31 1 0 -3.112328 2.159278 0.292454 + 32 1 0 -2.024041 -2.107048 1.049732 + 33 1 0 0.378859 -2.562917 1.092137 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6168424 0.1300684 0.1225106 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6889109467 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6632570133 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948670 A.U. after 4 cycles + NFock= 4 Conv=0.69D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000056 0.000001510 0.000000443 + 2 6 -0.000000149 -0.000000341 -0.000000520 + 3 6 0.000000044 -0.000000442 0.000000453 + 4 6 -0.000000353 -0.000000159 -0.000000314 + 5 6 0.000000167 -0.000000247 0.000000218 + 6 6 -0.000000266 0.000000083 -0.000000050 + 7 6 0.000000313 0.000000009 0.000000289 + 8 6 -0.000000416 -0.000000632 -0.000000304 + 9 6 0.000000117 0.000000107 0.000000106 + 10 6 0.000000169 -0.000000261 -0.000000200 + 11 6 -0.000000050 0.000000180 0.000000089 + 12 6 -0.000000028 -0.000000064 -0.000000112 + 13 6 -0.000000060 0.000000210 0.000000014 + 14 6 -0.000000134 0.000000116 0.000000047 + 15 6 0.000000289 -0.000000048 -0.000000138 + 16 6 -0.000000146 -0.000000183 -0.000000198 + 17 6 -0.000000141 -0.000000156 -0.000000102 + 18 6 0.000000277 0.000000323 -0.000000029 + 19 6 0.000000187 0.000000203 0.000000211 + 20 1 -0.000000009 -0.000000041 -0.000000203 + 21 1 -0.000000038 -0.000000486 -0.000000113 + 22 1 0.000000067 -0.000000291 0.000000065 + 23 1 0.000000120 0.000000118 0.000000312 + 24 1 -0.000000006 0.000000248 0.000000373 + 25 1 -0.000000041 -0.000000344 0.000000058 + 26 1 -0.000000083 -0.000000270 0.000000189 + 27 1 0.000000042 0.000000388 0.000000129 + 28 1 0.000000060 0.000000289 0.000000093 + 29 1 -0.000000000 -0.000000058 -0.000000149 + 30 1 -0.000000001 -0.000000339 -0.000000350 + 31 1 -0.000000011 -0.000000308 -0.000000226 + 32 1 0.000000002 0.000000383 -0.000000127 + 33 1 0.000000022 0.000000504 0.000000048 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000001510 RMS 0.000000276 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000000483 RMS 0.000000093 + Search for a local minimum. + Step number 15 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 10 11 + 12 13 14 15 + DE= -1.02D-10 DEPred=-2.73D-11 R= 3.74D+00 + Trust test= 3.74D+00 RLast= 8.53D-05 DXMaxT set to 4.24D-01 + ITU= 0 0 -1 0 0 0 0 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00371 0.00818 0.01706 0.01763 0.01811 + Eigenvalues --- 0.01966 0.02013 0.02043 0.02057 0.02069 + Eigenvalues --- 0.02075 0.02080 0.02098 0.02110 0.02119 + Eigenvalues --- 0.02121 0.02124 0.02128 0.02137 0.02147 + Eigenvalues --- 0.02150 0.02152 0.02157 0.02158 0.02167 + Eigenvalues --- 0.02179 0.02191 0.02286 0.02462 0.02717 + Eigenvalues --- 0.10671 0.14196 0.15724 0.15903 0.15992 + Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16004 0.16018 0.16034 0.16068 0.16183 + Eigenvalues --- 0.20421 0.21014 0.21992 0.22001 0.22028 + Eigenvalues --- 0.22299 0.22393 0.23016 0.23524 0.24785 + Eigenvalues --- 0.24985 0.25079 0.25962 0.33007 0.33976 + Eigenvalues --- 0.34954 0.34983 0.35024 0.35070 0.35115 + Eigenvalues --- 0.35142 0.35146 0.35162 0.35173 0.35185 + Eigenvalues --- 0.35219 0.35269 0.35567 0.35694 0.36719 + Eigenvalues --- 0.41224 0.41528 0.41549 0.41872 0.42061 + Eigenvalues --- 0.42683 0.42981 0.44988 0.45108 0.45240 + Eigenvalues --- 0.45938 0.46008 0.46130 0.46226 0.46393 + Eigenvalues --- 0.46759 0.48302 0.49606 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 + RFO step: Lambda=-1.22858567D-11. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + DIIS inversion failure, remove point 2. + Use linear search instead of GDIIS. + RFO step: Lambda= 0.00000000D+00 EMin= 3.70649974D-03 + Quartic linear search produced a step of -0.06679. + Iteration 1 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63981 0.00000 0.00000 -0.00000 -0.00000 2.63981 + R2 2.62882 0.00000 0.00000 0.00000 0.00000 2.62882 + R3 2.68799 0.00000 -0.00000 0.00000 0.00000 2.68799 + R4 2.68055 0.00000 -0.00000 0.00000 0.00000 2.68055 + R5 2.61147 -0.00000 0.00000 -0.00000 -0.00000 2.61147 + R6 2.04480 -0.00000 -0.00000 -0.00000 -0.00000 2.04480 + R7 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 + R8 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 + R9 2.63726 0.00000 -0.00000 0.00000 0.00000 2.63726 + R10 2.04514 0.00000 0.00000 0.00000 0.00000 2.04514 + R11 2.61140 -0.00000 0.00000 -0.00000 -0.00000 2.61140 + R12 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 + R13 2.04515 -0.00000 -0.00000 -0.00000 -0.00000 2.04515 + R14 2.69088 -0.00000 -0.00000 -0.00000 -0.00000 2.69088 + R15 2.68318 -0.00000 -0.00000 -0.00000 -0.00000 2.68318 + R16 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 + R17 2.04485 -0.00000 -0.00000 -0.00000 -0.00000 2.04485 + R18 2.65674 0.00000 0.00000 -0.00000 -0.00000 2.65674 + R19 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 + R20 2.78742 0.00000 0.00000 0.00000 0.00000 2.78742 + R21 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 + R22 2.64842 0.00000 -0.00000 0.00000 0.00000 2.64842 + R23 2.64846 0.00000 -0.00000 0.00000 0.00000 2.64846 + R24 2.62302 -0.00000 -0.00000 -0.00000 -0.00000 2.62302 + R25 2.04556 0.00000 0.00000 0.00000 0.00000 2.04556 + R26 2.62839 -0.00000 -0.00000 -0.00000 -0.00000 2.62839 + R27 2.04643 -0.00000 -0.00000 -0.00000 -0.00000 2.04643 + R28 2.62837 -0.00000 -0.00000 -0.00000 -0.00000 2.62837 + R29 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 + R30 2.62302 -0.00000 -0.00000 -0.00000 -0.00000 2.62302 + R31 2.04644 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 + R32 2.04563 0.00000 0.00000 -0.00000 -0.00000 2.04563 + R33 2.60304 -0.00000 0.00000 0.00000 0.00000 2.60304 + R34 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 + R35 2.04521 -0.00000 -0.00000 -0.00000 -0.00000 2.04521 + A1 2.47206 -0.00000 0.00000 -0.00000 -0.00000 2.47206 + A2 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 + A3 2.11593 0.00000 -0.00000 0.00000 0.00000 2.11593 + A4 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 + A5 2.10704 0.00000 -0.00000 0.00000 0.00000 2.10704 + A6 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 + A7 2.10058 0.00000 -0.00000 0.00000 0.00000 2.10058 + A8 2.10485 0.00000 -0.00000 0.00000 0.00000 2.10485 + A9 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 + A10 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 + A11 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 + A12 2.09771 0.00000 -0.00000 0.00000 0.00000 2.09771 + A13 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 + A14 2.10451 0.00000 -0.00000 0.00000 0.00000 2.10451 + A15 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 + A16 2.08703 0.00000 -0.00000 -0.00000 -0.00000 2.08703 + A17 2.10906 0.00000 -0.00000 0.00000 0.00000 2.10906 + A18 2.07181 -0.00000 0.00000 -0.00000 -0.00000 2.07181 + A19 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 + A20 2.11969 -0.00000 -0.00000 -0.00000 -0.00000 2.11969 + A21 2.12168 0.00000 -0.00000 0.00000 0.00000 2.12168 + A22 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 + A23 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 + A24 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07560 + A25 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 + A26 2.12360 0.00000 -0.00000 0.00000 0.00000 2.12360 + A27 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 + A28 2.08246 -0.00000 -0.00000 0.00000 0.00000 2.08246 + A29 2.11558 0.00000 -0.00000 0.00000 0.00000 2.11558 + A30 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 + A31 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 + A32 2.11296 0.00000 -0.00000 0.00000 0.00000 2.11296 + A33 2.11233 -0.00000 -0.00000 0.00000 0.00000 2.11233 + A34 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 + A35 2.11260 -0.00000 -0.00000 0.00000 0.00000 2.11260 + A36 2.08593 0.00000 -0.00000 0.00000 0.00000 2.08593 + A37 2.08425 0.00000 0.00000 -0.00000 -0.00000 2.08425 + A38 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 + A39 2.08804 0.00000 0.00000 -0.00000 -0.00000 2.08804 + A40 2.09527 0.00000 -0.00000 0.00000 0.00000 2.09527 + A41 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 + A42 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09979 + A43 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09979 + A44 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 + A45 2.09531 0.00000 -0.00000 0.00000 0.00000 2.09531 + A46 2.08814 0.00000 0.00000 -0.00000 -0.00000 2.08814 + A47 2.11272 -0.00000 -0.00000 0.00000 0.00000 2.11273 + A48 2.08578 -0.00000 -0.00000 0.00000 0.00000 2.08578 + A49 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 + A50 2.12325 0.00000 -0.00000 0.00000 0.00000 2.12325 + A51 2.08215 -0.00000 -0.00000 0.00000 0.00000 2.08215 + A52 2.07730 -0.00000 0.00000 -0.00000 -0.00000 2.07730 + A53 2.11451 -0.00000 -0.00000 -0.00000 -0.00000 2.11451 + A54 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 + A55 2.09681 -0.00000 -0.00000 -0.00000 -0.00000 2.09681 + D1 0.48419 -0.00000 -0.00000 -0.00006 -0.00006 0.48413 + D2 -2.68537 -0.00000 -0.00000 -0.00005 -0.00006 -2.68543 + D3 0.44324 0.00000 -0.00000 0.00005 0.00005 0.44328 + D4 -2.72700 0.00000 -0.00000 0.00005 0.00005 -2.72696 + D5 3.13208 0.00000 0.00000 -0.00000 0.00000 3.13208 + D6 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 + D7 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 + D8 -3.11654 -0.00000 0.00000 -0.00000 -0.00000 -3.11655 + D9 -3.12780 -0.00000 -0.00000 0.00000 0.00000 -3.12780 + D10 0.01781 -0.00000 -0.00000 -0.00000 -0.00000 0.01781 + D11 -0.01325 0.00000 -0.00000 0.00000 0.00000 -0.01325 + D12 3.13236 0.00000 -0.00000 0.00000 0.00000 3.13236 + D13 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 + D14 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 + D15 3.12337 0.00000 -0.00000 0.00000 0.00000 3.12337 + D16 -0.01122 0.00000 -0.00000 0.00000 0.00000 -0.01122 + D17 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 + D18 -3.13775 0.00000 -0.00000 0.00000 0.00000 -3.13775 + D19 3.13342 0.00000 -0.00000 0.00000 0.00000 3.13342 + D20 -0.00317 0.00000 -0.00000 0.00000 0.00000 -0.00317 + D21 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 + D22 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 + D23 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 + D24 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 + D25 0.00203 -0.00000 -0.00000 -0.00000 -0.00000 0.00203 + D26 3.13953 -0.00000 -0.00000 -0.00000 -0.00000 3.13953 + D27 -3.13738 -0.00000 -0.00000 -0.00000 -0.00000 -3.13738 + D28 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 + D29 3.13340 -0.00000 0.00000 -0.00000 -0.00000 3.13340 + D30 0.00915 -0.00000 0.00000 -0.00000 -0.00000 0.00915 + D31 0.01919 -0.00000 0.00000 0.00000 0.00000 0.01920 + D32 -3.10506 -0.00000 0.00000 -0.00000 -0.00000 -3.10506 + D33 -3.12593 0.00000 0.00000 0.00000 0.00000 -3.12593 + D34 0.03002 0.00000 -0.00000 0.00000 0.00000 0.03002 + D35 -0.01176 0.00000 -0.00000 0.00000 0.00000 -0.01176 + D36 -3.13899 0.00000 -0.00000 -0.00000 -0.00000 -3.13899 + D37 -0.01357 -0.00000 -0.00000 -0.00000 -0.00000 -0.01357 + D38 -3.11787 0.00000 -0.00000 0.00000 0.00000 -3.11787 + D39 3.11049 0.00000 -0.00000 0.00000 0.00000 3.11049 + D40 0.00619 0.00000 -0.00000 0.00000 0.00000 0.00619 + D41 -3.13819 0.00000 0.00000 0.00000 0.00000 -3.13819 + D42 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 + D43 -0.03401 0.00000 0.00000 -0.00000 -0.00000 -0.03401 + D44 3.10397 0.00000 -0.00000 -0.00000 -0.00000 3.10397 + D45 2.50942 -0.00000 -0.00000 0.00001 0.00001 2.50943 + D46 -0.63228 0.00000 -0.00000 0.00001 0.00001 -0.63227 + D47 -0.62842 -0.00000 -0.00000 0.00001 0.00001 -0.62842 + D48 2.51306 -0.00000 -0.00000 0.00001 0.00001 2.51307 + D49 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 + D50 3.11551 -0.00000 0.00000 -0.00000 -0.00000 3.11550 + D51 -3.13743 -0.00000 -0.00000 -0.00000 -0.00000 -3.13743 + D52 -0.02970 -0.00000 -0.00000 -0.00000 -0.00000 -0.02970 + D53 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14121 + D54 -0.03020 0.00000 0.00000 -0.00000 -0.00000 -0.03020 + D55 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 + D56 3.11150 -0.00000 0.00000 -0.00000 -0.00000 3.11149 + D57 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 + D58 -0.02958 -0.00000 0.00000 -0.00000 -0.00000 -0.02958 + D59 0.00074 0.00000 -0.00000 0.00000 0.00000 0.00074 + D60 3.11191 0.00000 0.00000 -0.00000 -0.00000 3.11191 + D61 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 + D62 3.13096 -0.00000 -0.00000 -0.00000 -0.00000 3.13096 + D63 -3.11224 0.00000 -0.00000 0.00000 0.00000 -3.11224 + D64 0.01992 0.00000 -0.00000 0.00000 0.00000 0.01992 + D65 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 + D66 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 + D67 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 + D68 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 + D69 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 + D70 -3.13167 -0.00000 0.00000 -0.00000 -0.00000 -3.13167 + D71 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 + D72 0.01000 0.00000 0.00000 -0.00000 0.00000 0.01000 + D73 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 + D74 -3.11245 -0.00000 -0.00000 0.00000 0.00000 -3.11245 + D75 3.13099 -0.00000 -0.00000 0.00000 -0.00000 3.13099 + D76 0.01979 -0.00000 -0.00000 0.00000 0.00000 0.01979 + D77 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00153 + D78 3.12549 0.00000 -0.00000 0.00000 0.00000 3.12549 + D79 -3.10936 -0.00000 -0.00000 0.00000 0.00000 -3.10936 + D80 0.01767 0.00000 -0.00000 0.00000 0.00000 0.01767 + Item Value Threshold Converged? + Maximum Force 0.000000 0.000015 YES + RMS Force 0.000000 0.000010 YES + Maximum Displacement 0.000110 0.000060 NO + RMS Displacement 0.000027 0.000040 YES + Predicted change in Energy=-4.630620D-11 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241662 0.056060 -0.703605 + 2 6 0 3.433095 -0.155674 -0.005711 + 3 6 0 3.495304 -1.072261 1.080240 + 4 6 0 4.680678 -1.284197 1.758250 + 5 6 0 5.844133 -0.611612 1.382233 + 6 6 0 5.808024 0.281615 0.310560 + 7 6 0 4.630221 0.509410 -0.375387 + 8 6 0 0.860599 0.011533 -0.542734 + 9 6 0 0.255964 0.174565 0.736123 + 10 6 0 -1.113114 0.138478 0.884096 + 11 6 0 -1.969920 -0.043517 -0.215576 + 12 6 0 -3.434817 -0.076298 -0.046059 + 13 6 0 -4.287072 0.476491 -1.011590 + 14 6 0 -5.665503 0.445802 -0.851424 + 15 6 0 -6.228136 -0.139733 0.277800 + 16 6 0 -5.396609 -0.693537 1.245474 + 17 6 0 -4.018133 -0.661547 1.085950 + 18 6 0 -1.378424 -0.188554 -1.482839 + 19 6 0 -0.011301 -0.164006 -1.649544 + 20 1 0 2.599422 -1.608469 1.364382 + 21 1 0 4.705288 -1.984186 2.584516 + 22 1 0 6.769667 -0.785287 1.915592 + 23 1 0 6.709212 0.803474 0.013385 + 24 1 0 4.604118 1.203966 -1.204946 + 25 1 0 0.889516 0.344890 1.596656 + 26 1 0 -1.538482 0.288399 1.868514 + 27 1 0 -3.863637 0.960007 -1.882587 + 28 1 0 -6.302389 0.888597 -1.607091 + 29 1 0 -7.303188 -0.164132 0.402402 + 30 1 0 -5.823355 -1.160354 2.124510 + 31 1 0 -3.385397 -1.120824 1.834623 + 32 1 0 -2.009885 -0.354634 -2.346328 + 33 1 0 0.418432 -0.292946 -2.634446 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396925 0.000000 + 3 C 2.454960 1.422424 0.000000 + 4 C 3.715619 2.437537 1.381929 0.000000 + 5 C 4.215958 2.819108 2.412549 1.395487 0.000000 + 6 C 3.714612 2.435475 2.788200 2.412153 1.395579 + 7 C 2.453256 1.418488 2.430755 2.787827 2.412365 + 8 C 1.391113 2.633265 3.278768 4.643969 5.378607 + 9 C 2.455576 3.279258 3.488024 4.769782 5.680067 + 10 C 3.712427 4.641800 4.768845 6.029609 7.015274 + 11 C 4.240932 5.408252 5.710177 7.047392 7.995946 + 12 C 5.715969 6.868489 7.091338 8.400942 9.403483 + 13 C 6.549502 7.811044 8.206081 9.549481 10.466884 + 14 C 7.918145 9.157592 9.484526 10.809569 11.771961 + 15 C 8.528714 9.665403 9.800959 11.068142 12.131864 + 16 C 7.918585 8.934116 8.901508 10.107598 11.241872 + 17 C 6.550000 7.547744 7.524657 8.746943 9.866842 + 18 C 3.711073 5.033260 5.577055 6.958291 7.781577 + 19 C 2.453380 3.816559 4.535739 5.906146 6.608943 + 20 H 2.678660 2.163973 1.082063 2.142875 3.394435 + 21 H 4.587352 3.416315 2.135068 1.083192 2.150909 + 22 H 5.298197 3.901350 3.391404 2.153495 1.082243 + 23 H 4.586034 3.413689 3.871145 3.393799 2.150483 + 24 H 2.673992 2.158258 3.410682 3.870057 3.395210 + 25 H 2.683826 3.047612 3.010835 4.129521 5.050653 + 26 H 4.578129 5.331651 5.273687 6.415854 7.453153 + 27 H 6.283454 7.616410 8.189168 9.554971 10.361941 + 28 H 8.631929 9.921419 10.347052 11.690779 12.598598 + 29 H 9.611238 10.744041 10.857790 12.112223 13.191375 + 30 H 8.632635 9.551392 9.377401 10.511146 11.703946 + 31 H 6.284222 7.128125 6.922102 8.068091 9.254629 + 32 H 4.576337 5.928247 6.524068 7.904131 8.697920 + 33 H 2.678454 4.002160 4.886038 6.200411 6.758216 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381896 0.000000 + 8 C 5.027730 3.806039 0.000000 + 9 C 5.569374 4.525671 1.423951 0.000000 + 10 C 6.946336 5.891501 2.438751 1.377525 0.000000 + 11 C 7.802496 6.625189 2.849895 2.430607 1.405887 + 12 C 9.256640 8.092981 4.324928 3.781086 2.510303 + 13 C 10.183174 8.940019 5.189849 4.876970 3.712396 + 14 C 11.533386 10.306920 6.547816 6.136583 4.881672 + 15 C 12.043577 10.897337 7.137669 6.507872 5.158337 + 16 C 11.285778 10.227981 6.545798 5.741483 4.378489 + 17 C 9.901725 8.848767 5.187261 4.369138 3.019920 + 18 C 7.421750 6.149587 2.436608 2.779726 2.404106 + 19 C 6.156715 4.860112 1.419878 2.424349 2.779357 + 20 H 3.870154 3.411210 3.047130 3.010932 4.131032 + 21 H 3.394224 3.871006 5.342679 5.279511 6.422689 + 22 H 2.153872 3.391469 6.449448 6.688856 8.003473 + 23 H 1.082954 2.135374 5.928129 6.523978 7.898681 + 24 H 2.144033 1.082246 3.984264 4.871741 6.179491 + 25 H 5.084266 4.231890 2.165399 1.082088 2.135621 + 26 H 7.509888 6.567864 3.412677 2.124925 1.082817 + 27 H 9.940379 8.638304 5.001321 4.944257 3.986831 + 28 H 12.276315 11.008307 7.294552 7.000892 5.804934 + 29 H 13.119109 11.977682 8.220193 7.574092 6.216158 + 30 H 11.859960 10.877262 7.291279 6.377127 5.041027 + 31 H 9.423831 8.473012 4.996252 4.017990 2.766335 + 32 H 8.281520 6.980128 3.409797 3.862076 3.388657 + 33 H 6.168540 4.846265 2.159509 3.406713 3.861593 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475037 0.000000 + 13 C 2.504644 1.401486 0.000000 + 14 C 3.781676 2.428407 1.388045 0.000000 + 15 C 4.287783 2.812746 2.410391 1.390882 0.000000 + 16 C 3.781454 2.428512 2.773873 2.401536 1.390873 + 17 C 2.504218 1.401506 2.401485 2.773710 2.410292 + 18 C 1.406008 2.511113 3.020694 4.379514 5.159645 + 19 C 2.430426 3.781444 4.370290 5.742723 6.508784 + 20 H 5.081754 6.383489 7.577341 8.799933 9.014634 + 21 H 7.494339 8.764775 9.992469 11.192133 11.325313 + 22 H 9.026211 10.415481 11.507040 12.798650 13.116478 + 23 H 8.723368 10.182282 11.048790 12.410053 12.974380 + 24 H 6.764100 8.222322 8.922997 10.303636 11.015525 + 25 H 3.407553 4.644973 5.798046 6.997968 7.255013 + 26 H 2.154005 2.719316 3.985615 4.945214 4.970565 + 27 H 2.715170 2.151894 1.082461 2.138791 3.386378 + 28 H 4.644936 3.404527 2.141484 1.082923 2.148438 + 29 H 5.370307 3.895270 3.392157 2.150839 1.082524 + 30 H 4.644598 3.404653 3.856753 3.385386 2.148454 + 31 H 2.714311 2.151846 3.386054 3.855911 3.386356 + 32 H 2.153717 2.720136 2.767286 4.029762 4.972511 + 33 H 3.408426 4.646957 5.036612 6.382726 7.258203 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388044 0.000000 + 18 C 4.883084 3.713551 0.000000 + 19 C 6.137025 4.877005 1.377468 0.000000 + 20 H 8.049084 6.690756 5.093730 4.241002 0.000000 + 21 H 10.271667 8.949478 7.535199 6.594432 2.462633 + 22 H 12.185063 10.820363 8.848549 7.686204 4.286305 + 23 H 12.260098 10.879918 8.284484 6.990469 4.953084 + 24 H 10.469939 9.114360 6.148752 4.834368 4.304654 + 25 H 6.380990 5.035748 3.861529 3.407090 2.606403 + 26 H 4.029580 2.768298 3.388904 3.861824 4.579793 + 27 H 3.856031 3.386077 2.766816 4.019727 7.675351 + 28 H 3.385366 3.856583 5.041936 6.378680 9.711190 + 29 H 2.150833 3.392086 6.217521 7.575097 10.053517 + 30 H 1.082929 2.141551 5.806442 7.001154 8.468870 + 31 H 2.138843 1.082498 3.987809 4.943626 6.023037 + 32 H 4.948312 3.988456 1.082561 2.125132 6.048734 + 33 H 7.002068 5.801751 2.136770 1.082279 4.741091 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479210 0.000000 + 23 H 4.289228 2.479154 0.000000 + 24 H 4.953238 4.287713 2.464984 0.000000 + 25 H 4.578272 5.996265 6.048629 4.731305 0.000000 + 26 H 6.682961 8.377373 8.469432 6.929355 2.443824 + 27 H 10.101968 11.425383 10.742642 8.498329 5.922497 + 28 H 12.124001 13.641475 13.112397 10.918474 7.891965 + 29 H 12.340086 14.167599 14.051155 12.092941 8.294924 + 30 H 10.570838 12.600338 12.859965 11.198548 6.899785 + 31 H 8.171102 10.160928 10.436520 8.858666 4.525464 + 32 H 8.488947 9.768827 9.106708 6.890358 4.943985 + 33 H 6.962398 7.828374 6.912819 4.669495 4.304762 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464097 0.000000 + 28 H 5.927467 2.455302 0.000000 + 29 H 5.965409 4.279647 2.479495 0.000000 + 30 H 4.530403 4.938953 4.283984 2.479521 0.000000 + 31 H 2.323392 4.286750 4.938826 4.279674 2.455450 + 32 H 4.289593 2.319425 4.529645 5.967484 5.931284 + 33 H 4.944100 4.524521 6.900792 8.298340 7.896832 + 31 32 33 + 31 H 0.000000 + 32 H 4.467598 0.000000 + 33 H 5.926809 2.446128 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311759 -1.007263 0.083165 + 2 6 0 3.549905 -0.362279 0.034298 + 3 6 0 3.703394 0.969868 0.508764 + 4 6 0 4.934240 1.596773 0.467106 + 5 6 0 6.054606 0.929879 -0.030304 + 6 6 0 5.928638 -0.382492 -0.487968 + 7 6 0 4.704452 -1.022904 -0.458353 + 8 6 0 0.945195 -0.747462 0.068951 + 9 6 0 0.419066 0.430156 -0.534410 + 10 6 0 -0.936568 0.674130 -0.551979 + 11 6 0 -1.856662 -0.230120 0.006837 + 12 6 0 -3.306607 0.039321 -0.021364 + 13 6 0 -4.231726 -0.998622 -0.197410 + 14 6 0 -5.596050 -0.744529 -0.224326 + 15 6 0 -6.071353 0.554004 -0.074491 + 16 6 0 -5.166753 1.595716 0.101761 + 17 6 0 -3.802376 1.341761 0.127233 + 18 6 0 -1.343350 -1.402354 0.589278 + 19 6 0 0.009428 -1.659621 0.624254 + 20 1 0 2.840798 1.484792 0.910813 + 21 1 0 5.028418 2.612817 0.830548 + 22 1 0 7.016098 1.425956 -0.056564 + 23 1 0 6.796054 -0.904893 -0.871995 + 24 1 0 4.608710 -2.040008 -0.815548 + 25 1 0 1.101543 1.130453 -0.997793 + 26 1 0 -1.302197 1.569296 -1.039303 + 27 1 0 -3.876409 -2.010716 -0.342804 + 28 1 0 -6.290281 -1.562494 -0.371631 + 29 1 0 -7.135411 0.752045 -0.094938 + 30 1 0 -5.525273 2.609662 0.228696 + 31 1 0 -3.112322 2.159281 0.292430 + 32 1 0 -2.024033 -2.107047 1.049731 + 33 1 0 0.378867 -2.562919 1.092115 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6168444 0.1300685 0.1225106 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6890727388 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6634187835 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948670 A.U. after 4 cycles + NFock= 4 Conv=0.38D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000115 0.000000488 0.000000349 + 2 6 -0.000000194 0.000000021 -0.000000240 + 3 6 0.000000064 -0.000000199 0.000000110 + 4 6 -0.000000008 -0.000000215 -0.000000174 + 5 6 -0.000000038 -0.000000237 0.000000112 + 6 6 -0.000000076 0.000000037 0.000000176 + 7 6 0.000000127 0.000000048 0.000000289 + 8 6 0.000000433 -0.000000088 -0.000000245 + 9 6 -0.000000086 -0.000000086 0.000000218 + 10 6 -0.000000002 -0.000000038 0.000000040 + 11 6 -0.000000089 0.000000065 0.000000047 + 12 6 0.000000021 0.000000049 -0.000000097 + 13 6 0.000000081 0.000000306 -0.000000004 + 14 6 -0.000000024 0.000000151 -0.000000037 + 15 6 -0.000000036 -0.000000028 -0.000000130 + 16 6 -0.000000085 -0.000000201 -0.000000165 + 17 6 0.000000048 -0.000000260 -0.000000157 + 18 6 0.000000209 0.000000184 -0.000000175 + 19 6 -0.000000107 0.000000320 -0.000000075 + 20 1 -0.000000009 -0.000000222 -0.000000215 + 21 1 -0.000000051 -0.000000422 -0.000000228 + 22 1 -0.000000040 -0.000000269 0.000000022 + 23 1 -0.000000007 0.000000065 0.000000332 + 24 1 -0.000000004 0.000000275 0.000000343 + 25 1 -0.000000030 -0.000000231 0.000000145 + 26 1 -0.000000036 -0.000000304 0.000000105 + 27 1 0.000000021 0.000000327 0.000000133 + 28 1 0.000000022 0.000000299 0.000000054 + 29 1 -0.000000027 -0.000000066 -0.000000139 + 30 1 -0.000000056 -0.000000390 -0.000000247 + 31 1 -0.000000018 -0.000000309 -0.000000194 + 32 1 0.000000069 0.000000437 -0.000000031 + 33 1 0.000000041 0.000000492 0.000000078 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000000492 RMS 0.000000191 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000000243 RMS 0.000000051 + Search for a local minimum. + Step number 16 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 10 11 + 12 13 14 15 16 + DE= 4.05D-11 DEPred=-4.63D-11 R=-8.74D-01 + Trust test=-8.74D-01 RLast= 1.09D-04 DXMaxT set to 2.12D-01 + ITU= -1 0 0 -1 0 0 0 0 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00342 0.00609 0.01429 0.01760 0.01817 + Eigenvalues --- 0.01974 0.01988 0.02042 0.02061 0.02069 + Eigenvalues --- 0.02076 0.02084 0.02098 0.02111 0.02120 + Eigenvalues --- 0.02121 0.02126 0.02135 0.02139 0.02150 + Eigenvalues --- 0.02152 0.02155 0.02158 0.02162 0.02172 + Eigenvalues --- 0.02190 0.02227 0.02408 0.02461 0.02725 + Eigenvalues --- 0.10863 0.14176 0.15835 0.15849 0.15990 + Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16004 0.16026 0.16033 0.16079 0.16179 + Eigenvalues --- 0.20602 0.21289 0.21976 0.22001 0.22053 + Eigenvalues --- 0.22282 0.22463 0.23020 0.23431 0.24573 + Eigenvalues --- 0.25018 0.25061 0.26120 0.32648 0.34140 + Eigenvalues --- 0.34984 0.35011 0.35033 0.35093 0.35126 + Eigenvalues --- 0.35146 0.35151 0.35164 0.35175 0.35201 + Eigenvalues --- 0.35231 0.35481 0.35626 0.35749 0.36873 + Eigenvalues --- 0.41098 0.41414 0.41548 0.41956 0.42379 + Eigenvalues --- 0.42833 0.43680 0.44659 0.45124 0.45380 + Eigenvalues --- 0.45919 0.46008 0.46140 0.46293 0.46668 + Eigenvalues --- 0.46759 0.48962 0.49909 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 + RFO step: Lambda=-3.17228993D-12. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + DIIS inversion failure, remove point 2. + Use linear search instead of GDIIS. + RFO step: Lambda= 0.00000000D+00 EMin= 3.42417615D-03 + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63981 -0.00000 0.00000 -0.00000 -0.00000 2.63980 + R2 2.62882 -0.00000 0.00000 -0.00000 -0.00000 2.62882 + R3 2.68799 0.00000 0.00000 0.00000 0.00000 2.68799 + R4 2.68055 0.00000 0.00000 0.00000 0.00000 2.68055 + R5 2.61147 -0.00000 0.00000 -0.00000 -0.00000 2.61147 + R6 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 + R7 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 + R8 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 + R9 2.63726 0.00000 0.00000 0.00000 0.00000 2.63726 + R10 2.04514 -0.00000 0.00000 0.00000 0.00000 2.04514 + R11 2.61140 -0.00000 0.00000 -0.00000 -0.00000 2.61140 + R12 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 + R13 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 + R14 2.69088 0.00000 0.00000 0.00000 0.00000 2.69088 + R15 2.68318 0.00000 0.00000 0.00000 0.00000 2.68318 + R16 2.60314 0.00000 0.00000 0.00000 0.00000 2.60315 + R17 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 + R18 2.65674 0.00000 0.00000 -0.00000 -0.00000 2.65674 + R19 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 + R20 2.78742 0.00000 0.00000 0.00000 0.00000 2.78742 + R21 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 + R22 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 + R23 2.64846 0.00000 0.00000 0.00000 0.00000 2.64846 + R24 2.62302 0.00000 0.00000 0.00000 0.00000 2.62302 + R25 2.04556 -0.00000 0.00000 -0.00000 -0.00000 2.04556 + R26 2.62839 0.00000 0.00000 0.00000 0.00000 2.62839 + R27 2.04643 0.00000 0.00000 0.00000 0.00000 2.04643 + R28 2.62837 0.00000 0.00000 0.00000 0.00000 2.62837 + R29 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 + R30 2.62302 0.00000 0.00000 0.00000 0.00000 2.62302 + R31 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 + R32 2.04563 0.00000 0.00000 -0.00000 -0.00000 2.04563 + R33 2.60304 -0.00000 0.00000 -0.00000 -0.00000 2.60304 + R34 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 + R35 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04521 + A1 2.47206 0.00000 0.00000 0.00000 0.00000 2.47206 + A2 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 + A3 2.11593 0.00000 0.00000 0.00000 0.00000 2.11593 + A4 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 + A5 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 + A6 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 + A7 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 + A8 2.10485 0.00000 0.00000 0.00000 0.00000 2.10485 + A9 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 + A10 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 + A11 2.08728 -0.00000 0.00000 -0.00000 -0.00000 2.08728 + A12 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 + A13 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 + A14 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 + A15 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09164 + A16 2.08703 -0.00000 0.00000 0.00000 0.00000 2.08703 + A17 2.10906 0.00000 0.00000 0.00000 0.00000 2.10907 + A18 2.07181 -0.00000 0.00000 -0.00000 -0.00000 2.07181 + A19 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 + A20 2.11969 -0.00000 0.00000 -0.00000 -0.00000 2.11969 + A21 2.12168 0.00000 0.00000 0.00000 0.00000 2.12169 + A22 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 + A23 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 + A24 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07559 + A25 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 + A26 2.12360 -0.00000 0.00000 -0.00000 -0.00000 2.12360 + A27 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 + A28 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 + A29 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 + A30 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 + A31 2.11658 0.00000 0.00000 0.00000 0.00000 2.11658 + A32 2.11296 -0.00000 0.00000 0.00000 0.00000 2.11296 + A33 2.11233 0.00000 0.00000 0.00000 0.00000 2.11233 + A34 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 + A35 2.11260 0.00000 0.00000 0.00000 0.00000 2.11260 + A36 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 + A37 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 + A38 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 + A39 2.08804 -0.00000 0.00000 -0.00000 -0.00000 2.08804 + A40 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 + A41 2.08361 0.00000 0.00000 -0.00000 -0.00000 2.08361 + A42 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 + A43 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 + A44 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 + A45 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 + A46 2.08814 0.00000 0.00000 -0.00000 -0.00000 2.08814 + A47 2.11273 -0.00000 0.00000 0.00000 0.00000 2.11273 + A48 2.08578 0.00000 0.00000 0.00000 0.00000 2.08578 + A49 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 + A50 2.12325 0.00000 0.00000 0.00000 0.00000 2.12325 + A51 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 + A52 2.07730 -0.00000 0.00000 -0.00000 -0.00000 2.07730 + A53 2.11451 0.00000 0.00000 0.00000 0.00000 2.11451 + A54 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 + A55 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 + D1 0.48413 0.00000 0.00000 -0.00001 -0.00001 0.48412 + D2 -2.68543 0.00000 0.00000 -0.00001 -0.00001 -2.68544 + D3 0.44328 0.00000 0.00000 0.00003 0.00003 0.44332 + D4 -2.72696 0.00000 0.00000 0.00003 0.00003 -2.72693 + D5 3.13208 -0.00000 0.00000 0.00000 0.00000 3.13208 + D6 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 + D7 0.01749 -0.00000 0.00000 -0.00000 -0.00000 0.01749 + D8 -3.11655 0.00000 0.00000 -0.00000 -0.00000 -3.11655 + D9 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 + D10 0.01781 0.00000 0.00000 0.00000 0.00000 0.01781 + D11 -0.01325 -0.00000 0.00000 0.00000 0.00000 -0.01325 + D12 3.13236 0.00000 0.00000 0.00000 0.00000 3.13237 + D13 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01055 + D14 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 + D15 3.12337 -0.00000 0.00000 0.00000 0.00000 3.12338 + D16 -0.01122 -0.00000 0.00000 0.00000 0.00000 -0.01122 + D17 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 + D18 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 + D19 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 + D20 -0.00317 -0.00000 0.00000 0.00000 0.00000 -0.00317 + D21 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 + D22 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 + D23 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 + D24 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 + D25 0.00203 0.00000 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-0.03401 0.00000 0.00000 0.00000 0.00000 -0.03401 + D44 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 + D45 2.50943 -0.00000 0.00000 0.00000 0.00000 2.50943 + D46 -0.63227 -0.00000 0.00000 0.00000 0.00000 -0.63226 + D47 -0.62842 -0.00000 0.00000 0.00000 0.00000 -0.62841 + D48 2.51307 -0.00000 0.00000 0.00001 0.00001 2.51308 + D49 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 + D50 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 + D51 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13744 + D52 -0.02970 -0.00000 0.00000 -0.00000 -0.00000 -0.02970 + D53 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 + D54 -0.03020 0.00000 0.00000 0.00000 0.00000 -0.03020 + D55 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 + D56 3.11149 0.00000 0.00000 -0.00000 -0.00000 3.11149 + D57 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 + D58 -0.02958 -0.00000 0.00000 -0.00000 -0.00000 -0.02958 + D59 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 + D60 3.11191 0.00000 0.00000 0.00000 0.00000 3.11191 + D61 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 + D62 3.13096 0.00000 0.00000 0.00000 0.00000 3.13096 + D63 -3.11224 0.00000 0.00000 0.00000 0.00000 -3.11224 + D64 0.01992 -0.00000 0.00000 0.00000 0.00000 0.01992 + D65 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 + D66 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 + D67 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 + D68 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 + D69 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 + D70 -3.13167 -0.00000 0.00000 -0.00000 -0.00000 -3.13167 + D71 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 + D72 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 + D73 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 + D74 -3.11245 -0.00000 0.00000 -0.00000 -0.00000 -3.11245 + D75 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 + D76 0.01979 -0.00000 0.00000 0.00000 0.00000 0.01979 + D77 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 + D78 3.12549 0.00000 0.00000 0.00000 0.00000 3.12549 + D79 -3.10936 -0.00000 0.00000 -0.00000 -0.00000 -3.10936 + D80 0.01767 -0.00000 0.00000 0.00000 0.00000 0.01767 + Item Value Threshold Converged? + Maximum Force 0.000000 0.000015 YES + RMS Force 0.000000 0.000010 YES + Maximum Displacement 0.000069 0.000060 NO + RMS Displacement 0.000018 0.000040 YES + Predicted change in Energy=-7.561099D-12 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241662 0.056080 -0.703600 + 2 6 0 3.433095 -0.155665 -0.005711 + 3 6 0 3.495305 -1.072271 1.080225 + 4 6 0 4.680679 -1.284218 1.758231 + 5 6 0 5.844133 -0.611625 1.382227 + 6 6 0 5.808023 0.281623 0.310571 + 7 6 0 4.630220 0.509428 -0.375373 + 8 6 0 0.860600 0.011541 -0.542730 + 9 6 0 0.255963 0.174578 0.736125 + 10 6 0 -1.113116 0.138488 0.884097 + 11 6 0 -1.969920 -0.043518 -0.215574 + 12 6 0 -3.434817 -0.076300 -0.046059 + 13 6 0 -4.287072 0.476476 -1.011597 + 14 6 0 -5.665504 0.445788 -0.851432 + 15 6 0 -6.228137 -0.139732 0.277799 + 16 6 0 -5.396610 -0.693523 1.245481 + 17 6 0 -4.018134 -0.661535 1.085957 + 18 6 0 -1.378422 -0.188565 -1.482836 + 19 6 0 -0.011299 -0.164012 -1.649540 + 20 1 0 2.599423 -1.608485 1.364357 + 21 1 0 4.705289 -1.984223 2.584484 + 22 1 0 6.769668 -0.785308 1.915583 + 23 1 0 6.709211 0.803489 0.013407 + 24 1 0 4.604117 1.204000 -1.204918 + 25 1 0 0.889514 0.344912 1.596657 + 26 1 0 -1.538484 0.288415 1.868514 + 27 1 0 -3.863637 0.959982 -1.882600 + 28 1 0 -6.302389 0.888573 -1.607104 + 29 1 0 -7.303189 -0.164130 0.402401 + 30 1 0 -5.823356 -1.160329 2.124523 + 31 1 0 -3.385398 -1.120802 1.834637 + 32 1 0 -2.009881 -0.354656 -2.346324 + 33 1 0 0.418435 -0.292957 -2.634440 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396924 0.000000 + 3 C 2.454959 1.422425 0.000000 + 4 C 3.715618 2.437538 1.381929 0.000000 + 5 C 4.215958 2.819109 2.412549 1.395487 0.000000 + 6 C 3.714612 2.435475 2.788201 2.412153 1.395580 + 7 C 2.453257 1.418488 2.430755 2.787827 2.412365 + 8 C 1.391113 2.633264 3.278765 4.643966 5.378606 + 9 C 2.455575 3.279260 3.488033 4.769791 5.680071 + 10 C 3.712426 4.641801 4.768851 6.029616 7.015277 + 11 C 4.240932 5.408252 5.710175 7.047390 7.995945 + 12 C 5.715969 6.868489 7.091337 8.400941 9.403483 + 13 C 6.549501 7.811043 8.206078 9.549479 10.466885 + 14 C 7.918143 9.157592 9.484525 10.809568 11.771962 + 15 C 8.528715 9.665404 9.800961 11.068143 12.131865 + 16 C 7.918587 8.934118 8.901512 10.107601 11.241873 + 17 C 6.550002 7.547745 7.524659 8.746945 9.866842 + 18 C 3.711073 5.033257 5.577044 6.958281 7.781572 + 19 C 2.453381 3.816555 4.535727 5.906135 6.608937 + 20 H 2.678659 2.163973 1.082063 2.142875 3.394436 + 21 H 4.587351 3.416315 2.135068 1.083192 2.150909 + 22 H 5.298197 3.901351 3.391405 2.153496 1.082243 + 23 H 4.586035 3.413690 3.871146 3.393799 2.150483 + 24 H 2.673992 2.158258 3.410682 3.870057 3.395210 + 25 H 2.683824 3.047617 3.010857 4.129541 5.050663 + 26 H 4.578128 5.331653 5.273699 6.415866 7.453160 + 27 H 6.283451 7.616408 8.189164 9.554969 10.361942 + 28 H 8.631927 9.921418 10.347050 11.690778 12.598598 + 29 H 9.611239 10.744041 10.857791 12.112224 13.191376 + 30 H 8.632638 9.551394 9.377406 10.511150 11.703947 + 31 H 6.284226 7.128129 6.922107 8.068095 9.254630 + 32 H 4.576337 5.928242 6.524054 7.904116 8.697911 + 33 H 2.678456 4.002154 4.886020 6.200393 6.758206 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381895 0.000000 + 8 C 5.027730 3.806040 0.000000 + 9 C 5.569374 4.525669 1.423951 0.000000 + 10 C 6.946336 5.891500 2.438751 1.377525 0.000000 + 11 C 7.802496 6.625189 2.849895 2.430607 1.405886 + 12 C 9.256641 8.092982 4.324929 3.781086 2.510303 + 13 C 10.183175 8.940021 5.189849 4.876971 3.712397 + 14 C 11.533387 10.306921 6.547816 6.136584 4.881673 + 15 C 12.043578 10.897337 7.137670 6.507872 5.158337 + 16 C 11.285778 10.227981 6.545800 5.741483 4.378489 + 17 C 9.901724 8.848767 5.187263 4.369139 3.019920 + 18 C 7.421750 6.149589 2.436608 2.779726 2.404106 + 19 C 6.156715 4.860116 1.419878 2.424349 2.779357 + 20 H 3.870154 3.411210 3.047125 3.010945 4.131041 + 21 H 3.394224 3.871006 5.342675 5.279522 6.422698 + 22 H 2.153872 3.391469 6.449446 6.688860 8.003477 + 23 H 1.082954 2.135374 5.928130 6.523975 7.898678 + 24 H 2.144033 1.082246 3.984265 4.871735 6.179486 + 25 H 5.084266 4.231886 2.165399 1.082089 2.135621 + 26 H 7.509887 6.567861 3.412677 2.124925 1.082817 + 27 H 9.940381 8.638307 5.001320 4.944258 3.986833 + 28 H 12.276316 11.008308 7.294552 7.000892 5.804935 + 29 H 13.119109 11.977682 8.220194 7.574092 6.216158 + 30 H 11.859959 10.877262 7.291281 6.377127 5.041026 + 31 H 9.423830 8.473012 4.996256 4.017991 2.766334 + 32 H 8.281520 6.980131 3.409796 3.862076 3.388657 + 33 H 6.168540 4.846270 2.159509 3.406713 3.861593 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475037 0.000000 + 13 C 2.504644 1.401486 0.000000 + 14 C 3.781676 2.428407 1.388045 0.000000 + 15 C 4.287783 2.812746 2.410391 1.390882 0.000000 + 16 C 3.781454 2.428512 2.773873 2.401536 1.390873 + 17 C 2.504219 1.401506 2.401485 2.773710 2.410292 + 18 C 1.406009 2.511114 3.020694 4.379514 5.159647 + 19 C 2.430426 3.781444 4.370289 5.742722 6.508786 + 20 H 5.081751 6.383488 7.577336 8.799930 9.014635 + 21 H 7.494336 8.764774 9.992467 11.192132 11.325314 + 22 H 9.026210 10.415481 11.507040 12.798651 13.116479 + 23 H 8.723368 10.182282 11.048792 12.410054 12.974380 + 24 H 6.764101 8.222322 8.922999 10.303637 11.015525 + 25 H 3.407553 4.644973 5.798046 6.997969 7.255013 + 26 H 2.154006 2.719317 3.985617 4.945216 4.970566 + 27 H 2.715171 2.151895 1.082461 2.138791 3.386378 + 28 H 4.644937 3.404527 2.141484 1.082923 2.148438 + 29 H 5.370308 3.895270 3.392157 2.150839 1.082524 + 30 H 4.644598 3.404653 3.856753 3.385386 2.148454 + 31 H 2.714311 2.151847 3.386054 3.855911 3.386356 + 32 H 2.153717 2.720136 2.767286 4.029763 4.972514 + 33 H 3.408426 4.646957 5.036611 6.382725 7.258205 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388044 0.000000 + 18 C 4.883087 3.713553 0.000000 + 19 C 6.137027 4.877007 1.377468 0.000000 + 20 H 8.049089 6.690761 5.093714 4.240984 0.000000 + 21 H 10.271670 8.949480 7.535185 6.594417 2.462633 + 22 H 12.185064 10.820364 8.848543 7.686197 4.286305 + 23 H 12.260096 10.879917 8.284486 6.990472 4.953084 + 24 H 10.469938 9.114359 6.148759 4.834378 4.304654 + 25 H 6.380989 5.035748 3.861529 3.407090 2.606436 + 26 H 4.029579 2.768296 3.388905 3.861824 4.579812 + 27 H 3.856031 3.386077 2.766815 4.019724 7.675343 + 28 H 3.385366 3.856583 5.041936 6.378679 9.711185 + 29 H 2.150833 3.392086 6.217522 7.575099 10.053519 + 30 H 1.082929 2.141551 5.806445 7.001157 8.468878 + 31 H 2.138842 1.082498 3.987812 4.943630 6.023045 + 32 H 4.948315 3.988459 1.082561 2.125131 6.048713 + 33 H 7.002071 5.801754 2.136770 1.082279 4.741065 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479210 0.000000 + 23 H 4.289228 2.479154 0.000000 + 24 H 4.953238 4.287713 2.464984 0.000000 + 25 H 4.578298 5.996276 6.048624 4.731293 0.000000 + 26 H 6.682978 8.377380 8.469427 6.929346 2.443823 + 27 H 10.101964 11.425384 10.742646 8.498332 5.922498 + 28 H 12.123998 13.641476 13.112399 10.918476 7.891965 + 29 H 12.340088 14.167600 14.051155 12.092940 8.294923 + 30 H 10.570843 12.600339 12.859962 11.198545 6.899783 + 31 H 8.171107 10.160929 10.436518 8.858665 4.525464 + 32 H 8.488926 9.768817 9.106711 6.890369 4.943985 + 33 H 6.962374 7.828363 6.912824 4.669512 4.304762 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464101 0.000000 + 28 H 5.927470 2.455302 0.000000 + 29 H 5.965409 4.279647 2.479495 0.000000 + 30 H 4.530400 4.938953 4.283984 2.479521 0.000000 + 31 H 2.323388 4.286750 4.938826 4.279674 2.455450 + 32 H 4.289593 2.319423 4.529645 5.967487 5.931287 + 33 H 4.944100 4.524518 6.900790 8.298342 7.896836 + 31 32 33 + 31 H 0.000000 + 32 H 4.467601 0.000000 + 33 H 5.926814 2.446127 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311759 -1.007264 0.083145 + 2 6 0 3.549905 -0.362281 0.034290 + 3 6 0 3.703394 0.969858 0.508780 + 4 6 0 4.934240 1.596764 0.467133 + 5 6 0 6.054606 0.929879 -0.030290 + 6 6 0 5.928637 -0.382484 -0.487978 + 7 6 0 4.704452 -1.022896 -0.458373 + 8 6 0 0.945195 -0.747461 0.068943 + 9 6 0 0.419065 0.430152 -0.534423 + 10 6 0 -0.936569 0.674127 -0.551988 + 11 6 0 -1.856662 -0.230118 0.006839 + 12 6 0 -3.306607 0.039321 -0.021362 + 13 6 0 -4.231725 -0.998625 -0.197392 + 14 6 0 -5.596050 -0.744533 -0.224309 + 15 6 0 -6.071353 0.554002 -0.074491 + 16 6 0 -5.166755 1.595717 0.101746 + 17 6 0 -3.802377 1.341763 0.127219 + 18 6 0 -1.343346 -1.402347 0.589289 + 19 6 0 0.009431 -1.659614 0.624259 + 20 1 0 2.840798 1.484775 0.910836 + 21 1 0 5.028417 2.612802 0.830593 + 22 1 0 7.016098 1.425957 -0.056541 + 23 1 0 6.796053 -0.904877 -0.872015 + 24 1 0 4.608710 -2.039993 -0.815588 + 25 1 0 1.101540 1.130447 -0.997814 + 26 1 0 -1.302200 1.569289 -1.039319 + 27 1 0 -3.876409 -2.010720 -0.342774 + 28 1 0 -6.290281 -1.562500 -0.371603 + 29 1 0 -7.135412 0.752042 -0.094939 + 30 1 0 -5.525274 2.609665 0.228667 + 31 1 0 -3.112324 2.159286 0.292405 + 32 1 0 -2.024027 -2.107036 1.049751 + 33 1 0 0.378871 -2.562909 1.092125 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6168453 0.1300684 0.1225107 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6890452692 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6633913343 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948670 A.U. after 3 cycles + NFock= 3 Conv=0.71D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000098 -0.000000067 0.000000086 + 2 6 0.000000335 0.000000113 0.000000342 + 3 6 -0.000000134 0.000000009 -0.000000240 + 4 6 -0.000000168 -0.000000258 -0.000000077 + 5 6 -0.000000003 -0.000000138 -0.000000011 + 6 6 0.000000034 -0.000000020 0.000000229 + 7 6 -0.000000333 0.000000100 0.000000097 + 8 6 -0.000000197 0.000000300 0.000000069 + 9 6 0.000000033 -0.000000197 0.000000199 + 10 6 0.000000296 -0.000000003 0.000000151 + 11 6 -0.000000281 -0.000000021 -0.000000060 + 12 6 0.000000238 0.000000081 0.000000010 + 13 6 -0.000000097 0.000000261 -0.000000019 + 14 6 -0.000000128 0.000000133 0.000000054 + 15 6 0.000000056 -0.000000057 -0.000000119 + 16 6 -0.000000132 -0.000000181 -0.000000210 + 17 6 -0.000000144 -0.000000289 -0.000000072 + 18 6 0.000000103 0.000000310 -0.000000062 + 19 6 0.000000270 0.000000394 -0.000000013 + 20 1 0.000000074 -0.000000194 -0.000000222 + 21 1 -0.000000006 -0.000000417 -0.000000192 + 22 1 -0.000000000 -0.000000300 0.000000074 + 23 1 0.000000020 0.000000043 0.000000298 + 24 1 0.000000091 0.000000193 0.000000378 + 25 1 -0.000000101 -0.000000251 -0.000000010 + 26 1 -0.000000145 -0.000000334 0.000000103 + 27 1 0.000000149 0.000000384 -0.000000002 + 28 1 0.000000041 0.000000297 0.000000071 + 29 1 0.000000039 -0.000000072 -0.000000155 + 30 1 -0.000000025 -0.000000374 -0.000000330 + 31 1 0.000000070 -0.000000333 -0.000000192 + 32 1 -0.000000084 0.000000419 -0.000000169 + 33 1 0.000000034 0.000000471 -0.000000005 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000000471 RMS 0.000000196 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000000257 RMS 0.000000067 + Search for a local minimum. + Step number 17 out of a maximum of 198 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 9 10 11 + 12 13 14 15 16 + 17 + DE= 2.50D-12 DEPred=-7.56D-12 R=-3.31D-01 + Trust test=-3.31D-01 RLast= 5.12D-05 DXMaxT set to 1.06D-01 + ITU= -1 -1 0 0 -1 0 0 0 0 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00341 0.00600 0.01729 0.01765 0.01812 + Eigenvalues --- 0.01982 0.01993 0.02041 0.02062 0.02068 + Eigenvalues --- 0.02073 0.02087 0.02106 0.02111 0.02120 + Eigenvalues --- 0.02127 0.02131 0.02134 0.02147 0.02151 + Eigenvalues --- 0.02152 0.02156 0.02158 0.02171 0.02179 + Eigenvalues --- 0.02190 0.02271 0.02392 0.02561 0.03044 + Eigenvalues --- 0.10706 0.13164 0.15591 0.15862 0.15989 + Eigenvalues --- 0.15996 0.15998 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16005 0.16020 0.16035 0.16096 0.16242 + Eigenvalues --- 0.20524 0.21175 0.21988 0.22001 0.22058 + Eigenvalues --- 0.22235 0.22491 0.22935 0.23415 0.24563 + Eigenvalues --- 0.25003 0.25071 0.26351 0.31848 0.33601 + Eigenvalues --- 0.34983 0.35006 0.35029 0.35102 0.35135 + Eigenvalues --- 0.35150 0.35156 0.35171 0.35174 0.35205 + Eigenvalues --- 0.35258 0.35437 0.35612 0.36595 0.36781 + Eigenvalues --- 0.41137 0.41433 0.41555 0.41980 0.42398 + Eigenvalues --- 0.43735 0.43994 0.44473 0.45146 0.45429 + Eigenvalues --- 0.45902 0.46008 0.46126 0.46378 0.46759 + Eigenvalues --- 0.47177 0.49533 0.49934 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 + RFO step: Lambda=-4.40522438D-12. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + DIIS inversion failure, remove point 2. + Use linear search instead of GDIIS. + RFO step: Lambda= 0.00000000D+00 EMin= 3.40929202D-03 + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63980 0.00000 0.00000 0.00000 0.00000 2.63980 + R2 2.62882 0.00000 0.00000 0.00000 0.00000 2.62882 + R3 2.68799 -0.00000 0.00000 -0.00000 -0.00000 2.68799 + R4 2.68055 -0.00000 0.00000 -0.00000 -0.00000 2.68055 + R5 2.61147 -0.00000 0.00000 -0.00000 -0.00000 2.61147 + R6 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04480 + R7 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 + R8 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 + R9 2.63726 -0.00000 0.00000 -0.00000 -0.00000 2.63726 + R10 2.04514 0.00000 0.00000 -0.00000 -0.00000 2.04514 + R11 2.61140 0.00000 0.00000 0.00000 0.00000 2.61140 + R12 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 + R13 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 + R14 2.69088 0.00000 0.00000 0.00000 0.00000 2.69088 + R15 2.68318 -0.00000 0.00000 0.00000 0.00000 2.68318 + R16 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 + R17 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 + R18 2.65674 0.00000 0.00000 0.00000 0.00000 2.65674 + R19 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 + R20 2.78742 -0.00000 0.00000 -0.00000 -0.00000 2.78742 + R21 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 + R22 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 + R23 2.64846 0.00000 0.00000 0.00000 0.00000 2.64846 + R24 2.62302 0.00000 0.00000 0.00000 0.00000 2.62302 + R25 2.04556 0.00000 0.00000 0.00000 0.00000 2.04556 + R26 2.62839 -0.00000 0.00000 0.00000 0.00000 2.62839 + R27 2.04643 -0.00000 0.00000 -0.00000 -0.00000 2.04643 + R28 2.62837 -0.00000 0.00000 0.00000 0.00000 2.62837 + R29 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 + R30 2.62302 0.00000 0.00000 0.00000 0.00000 2.62302 + R31 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04644 + R32 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 + R33 2.60304 0.00000 0.00000 0.00000 0.00000 2.60304 + R34 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 + R35 2.04521 -0.00000 0.00000 0.00000 0.00000 2.04521 + A1 2.47206 0.00000 0.00000 0.00000 0.00000 2.47206 + A2 2.11342 -0.00000 0.00000 0.00000 0.00000 2.11342 + A3 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 + A4 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 + A5 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 + A6 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 + A7 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 + A8 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 + A9 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 + A10 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 + A11 2.08728 -0.00000 0.00000 0.00000 0.00000 2.08728 + A12 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 + A13 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 + A14 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 + A15 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 + A16 2.08703 0.00000 0.00000 -0.00000 -0.00000 2.08703 + A17 2.10907 -0.00000 0.00000 -0.00000 -0.00000 2.10906 + A18 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 + A19 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 + A20 2.11969 0.00000 0.00000 0.00000 0.00000 2.11969 + A21 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12168 + A22 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 + A23 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 + A24 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 + A25 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 + A26 2.12360 -0.00000 0.00000 -0.00000 -0.00000 2.12360 + A27 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 + A28 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 + A29 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 + A30 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 + A31 2.11658 -0.00000 0.00000 -0.00000 -0.00000 2.11658 + A32 2.11296 -0.00000 0.00000 -0.00000 -0.00000 2.11296 + A33 2.11233 0.00000 0.00000 -0.00000 -0.00000 2.11233 + A34 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 + A35 2.11260 -0.00000 0.00000 -0.00000 -0.00000 2.11260 + A36 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 + A37 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 + A38 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 + A39 2.08804 -0.00000 0.00000 0.00000 0.00000 2.08804 + A40 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 + A41 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 + A42 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 + A43 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 + A44 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 + A45 2.09531 -0.00000 0.00000 -0.00000 -0.00000 2.09531 + A46 2.08814 -0.00000 0.00000 0.00000 0.00000 2.08814 + A47 2.11273 -0.00000 0.00000 -0.00000 -0.00000 2.11272 + A48 2.08578 -0.00000 0.00000 -0.00000 -0.00000 2.08578 + A49 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 + A50 2.12325 -0.00000 0.00000 -0.00000 -0.00000 2.12325 + A51 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 + A52 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 + A53 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 + A54 2.07177 0.00000 0.00000 -0.00000 -0.00000 2.07177 + A55 2.09681 -0.00000 0.00000 0.00000 0.00000 2.09681 + D1 0.48412 -0.00000 0.00000 -0.00000 -0.00000 0.48412 + D2 -2.68544 -0.00000 0.00000 -0.00000 -0.00000 -2.68544 + D3 0.44332 -0.00000 0.00000 -0.00001 -0.00001 0.44331 + D4 -2.72693 -0.00000 0.00000 -0.00001 -0.00001 -2.72694 + D5 3.13208 -0.00000 0.00000 -0.00000 -0.00000 3.13208 + D6 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 + D7 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 + D8 -3.11655 0.00000 0.00000 0.00000 0.00000 -3.11655 + D9 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 + D10 0.01781 -0.00000 0.00000 -0.00000 -0.00000 0.01781 + D11 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01325 + D12 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13237 + D13 -0.01055 -0.00000 0.00000 -0.00000 -0.00000 -0.01055 + D14 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 + D15 3.12338 -0.00000 0.00000 -0.00000 -0.00000 3.12338 + D16 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 + D17 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 + D18 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 + D19 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 + D20 -0.00317 -0.00000 0.00000 -0.00000 -0.00000 -0.00317 + D21 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 + D22 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 + D23 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 + D24 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 + D25 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 + D26 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 + D27 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 + D28 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 + D29 3.13339 0.00000 0.00000 0.00000 0.00000 3.13340 + D30 0.00914 0.00000 0.00000 0.00000 0.00000 0.00915 + D31 0.01919 0.00000 0.00000 0.00000 0.00000 0.01919 + D32 -3.10506 -0.00000 0.00000 0.00000 0.00000 -3.10506 + D33 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12593 + D34 0.03003 -0.00000 0.00000 -0.00000 -0.00000 0.03003 + D35 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 + D36 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 + D37 -0.01357 -0.00000 0.00000 0.00000 0.00000 -0.01357 + D38 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 + D39 3.11049 0.00000 0.00000 -0.00000 -0.00000 3.11049 + D40 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 + D41 -3.13819 -0.00000 0.00000 -0.00000 -0.00000 -3.13819 + D42 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 + D43 -0.03401 0.00000 0.00000 0.00000 0.00000 -0.03401 + D44 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 + D45 2.50943 -0.00000 0.00000 -0.00001 -0.00001 2.50943 + D46 -0.63226 -0.00000 0.00000 -0.00001 -0.00001 -0.63227 + D47 -0.62841 -0.00000 0.00000 -0.00001 -0.00001 -0.62842 + D48 2.51308 -0.00000 0.00000 -0.00001 -0.00001 2.51307 + D49 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 + D50 3.11550 -0.00000 0.00000 0.00000 0.00000 3.11550 + D51 -3.13744 0.00000 0.00000 0.00000 0.00000 -3.13744 + D52 -0.02970 0.00000 0.00000 0.00000 0.00000 -0.02970 + D53 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 + D54 -0.03020 -0.00000 0.00000 -0.00000 -0.00000 -0.03020 + D55 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 + D56 3.11149 0.00000 0.00000 0.00000 0.00000 3.11149 + D57 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 + D58 -0.02958 0.00000 0.00000 0.00000 0.00000 -0.02958 + D59 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 + D60 3.11191 -0.00000 0.00000 0.00000 0.00000 3.11191 + D61 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 + D62 3.13096 -0.00000 0.00000 -0.00000 -0.00000 3.13096 + D63 -3.11224 -0.00000 0.00000 -0.00000 -0.00000 -3.11224 + D64 0.01992 -0.00000 0.00000 -0.00000 -0.00000 0.01992 + D65 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 + D66 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 + D67 -3.13144 -0.00000 0.00000 -0.00000 -0.00000 -3.13144 + D68 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 + D69 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 + D70 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 + D71 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 + D72 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 + D73 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 + D74 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 + D75 3.13099 -0.00000 0.00000 -0.00000 -0.00000 3.13099 + D76 0.01979 -0.00000 0.00000 -0.00000 -0.00000 0.01979 + D77 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 + D78 3.12549 -0.00000 0.00000 -0.00000 -0.00000 3.12549 + D79 -3.10936 0.00000 0.00000 -0.00000 -0.00000 -3.10936 + D80 0.01767 -0.00000 0.00000 -0.00000 -0.00000 0.01767 + Item Value Threshold Converged? + Maximum Force 0.000000 0.000015 YES + RMS Force 0.000000 0.000010 YES + Maximum Displacement 0.000044 0.000060 YES + RMS Displacement 0.000012 0.000040 YES + Predicted change in Energy=-5.690081D-12 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3969 -DE/DX = 0.0 ! + ! R2 R(1,8) 1.3911 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.4224 -DE/DX = 0.0 ! + ! R4 R(2,7) 1.4185 -DE/DX = 0.0 ! + ! R5 R(3,4) 1.3819 -DE/DX = 0.0 ! + ! R6 R(3,20) 1.0821 -DE/DX = 0.0 ! + ! R7 R(4,5) 1.3955 -DE/DX = 0.0 ! + ! R8 R(4,21) 1.0832 -DE/DX = 0.0 ! + ! R9 R(5,6) 1.3956 -DE/DX = 0.0 ! + ! R10 R(5,22) 1.0822 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.3819 -DE/DX = 0.0 ! + ! R12 R(6,23) 1.083 -DE/DX = 0.0 ! + ! R13 R(7,24) 1.0822 -DE/DX = 0.0 ! + ! R14 R(8,9) 1.424 -DE/DX = 0.0 ! + ! R15 R(8,19) 1.4199 -DE/DX = 0.0 ! + ! R16 R(9,10) 1.3775 -DE/DX = 0.0 ! + ! R17 R(9,25) 1.0821 -DE/DX = 0.0 ! + ! R18 R(10,11) 1.4059 -DE/DX = 0.0 ! + ! R19 R(10,26) 1.0828 -DE/DX = 0.0 ! + ! R20 R(11,12) 1.475 -DE/DX = 0.0 ! + ! R21 R(11,18) 1.406 -DE/DX = 0.0 ! + ! R22 R(12,13) 1.4015 -DE/DX = 0.0 ! + ! R23 R(12,17) 1.4015 -DE/DX = 0.0 ! + ! R24 R(13,14) 1.388 -DE/DX = 0.0 ! + ! R25 R(13,27) 1.0825 -DE/DX = 0.0 ! + ! R26 R(14,15) 1.3909 -DE/DX = 0.0 ! + ! R27 R(14,28) 1.0829 -DE/DX = 0.0 ! + ! R28 R(15,16) 1.3909 -DE/DX = 0.0 ! + ! R29 R(15,29) 1.0825 -DE/DX = 0.0 ! + ! R30 R(16,17) 1.388 -DE/DX = 0.0 ! + ! R31 R(16,30) 1.0829 -DE/DX = 0.0 ! + ! R32 R(17,31) 1.0825 -DE/DX = 0.0 ! + ! R33 R(18,19) 1.3775 -DE/DX = 0.0 ! + ! R34 R(18,32) 1.0826 -DE/DX = 0.0 ! + ! R35 R(19,33) 1.0823 -DE/DX = 0.0 ! + ! A1 A(2,1,8) 141.6384 -DE/DX = 0.0 ! + ! A2 A(1,2,3) 121.0901 -DE/DX = 0.0 ! + ! A3 A(1,2,7) 121.2338 -DE/DX = 0.0 ! + ! A4 A(3,2,7) 117.6576 -DE/DX = 0.0 ! + ! A5 A(2,3,4) 120.7243 -DE/DX = 0.0 ! + ! A6 A(2,3,20) 118.9199 -DE/DX = 0.0 ! + ! A7 A(4,3,20) 120.3544 -DE/DX = 0.0 ! + ! A8 A(3,4,5) 120.5991 -DE/DX = 0.0 ! + ! A9 A(3,4,21) 119.5279 -DE/DX = 0.0 ! + ! A10 A(5,4,21) 119.8718 -DE/DX = 0.0 ! + ! A11 A(4,5,6) 119.5922 -DE/DX = 0.0 ! + ! A12 A(4,5,22) 120.1897 -DE/DX = 0.0 ! + ! A13 A(6,5,22) 120.2175 -DE/DX = 0.0 ! + ! A14 A(5,6,7) 120.5794 -DE/DX = 0.0 ! + ! A15 A(5,6,23) 119.8424 -DE/DX = 0.0 ! + ! A16 A(7,6,23) 119.578 -DE/DX = 0.0 ! + ! A17 A(2,7,6) 120.8405 -DE/DX = 0.0 ! + ! A18 A(2,7,24) 118.706 -DE/DX = 0.0 ! + ! A19 A(6,7,24) 120.4531 -DE/DX = 0.0 ! + ! A20 A(1,8,9) 121.4492 -DE/DX = 0.0 ! + ! A21 A(1,8,19) 121.5636 -DE/DX = 0.0 ! + ! A22 A(9,8,19) 116.968 -DE/DX = 0.0 ! + ! A23 A(8,9,10) 121.0302 -DE/DX = 0.0 ! + ! A24 A(8,9,25) 118.9228 -DE/DX = 0.0 ! + ! A25 A(10,9,25) 120.0396 -DE/DX = 0.0 ! + ! A26 A(9,10,11) 121.6732 -DE/DX = 0.0 ! + ! A27 A(9,10,26) 118.9769 -DE/DX = 0.0 ! + ! A28 A(11,10,26) 119.316 -DE/DX = 0.0 ! + ! A29 A(10,11,12) 121.214 -DE/DX = 0.0 ! + ! A30 A(10,11,18) 117.5144 -DE/DX = 0.0 ! + ! A31 A(12,11,18) 121.2712 -DE/DX = 0.0 ! + ! A32 A(11,12,13) 121.0635 -DE/DX = 0.0 ! + ! A33 A(11,12,17) 121.0276 -DE/DX = 0.0 ! + ! A34 A(13,12,17) 117.9089 -DE/DX = 0.0 ! + ! A35 A(12,13,14) 121.0429 -DE/DX = 0.0 ! + ! A36 A(12,13,27) 119.5152 -DE/DX = 0.0 ! + ! A37 A(14,13,27) 119.419 -DE/DX = 0.0 ! + ! A38 A(13,14,15) 120.3116 -DE/DX = 0.0 ! + ! A39 A(13,14,28) 119.6357 -DE/DX = 0.0 ! + ! A40 A(15,14,28) 120.0504 -DE/DX = 0.0 ! + ! A41 A(14,15,16) 119.3821 -DE/DX = 0.0 ! + ! A42 A(14,15,29) 120.3088 -DE/DX = 0.0 ! + ! A43 A(16,15,29) 120.309 -DE/DX = 0.0 ! + ! A44 A(15,16,17) 120.3041 -DE/DX = 0.0 ! + ! A45 A(15,16,30) 120.0522 -DE/DX = 0.0 ! + ! A46 A(17,16,30) 119.6416 -DE/DX = 0.0 ! + ! A47 A(12,17,16) 121.0502 -DE/DX = 0.0 ! + ! A48 A(12,17,31) 119.5062 -DE/DX = 0.0 ! + ! A49 A(16,17,31) 119.4209 -DE/DX = 0.0 ! + ! A50 A(11,18,19) 121.653 -DE/DX = 0.0 ! + ! A51 A(11,18,32) 119.2985 -DE/DX = 0.0 ! + ! A52 A(19,18,32) 119.0206 -DE/DX = 0.0 ! + ! A53 A(8,19,18) 121.1527 -DE/DX = 0.0 ! + ! A54 A(8,19,33) 118.7037 -DE/DX = 0.0 ! + ! A55 A(18,19,33) 120.1385 -DE/DX = 0.0 ! + ! D1 D(8,1,2,3) 27.7381 -DE/DX = 0.0 ! + ! D2 D(8,1,2,7) -153.8643 -DE/DX = 0.0 ! + ! D3 D(2,1,8,9) 25.4003 -DE/DX = 0.0 ! + ! D4 D(2,1,8,19) -156.2413 -DE/DX = 0.0 ! + ! D5 D(1,2,3,4) 179.4551 -DE/DX = 0.0 ! + ! D6 D(1,2,3,20) -0.1121 -DE/DX = 0.0 ! + ! D7 D(7,2,3,4) 1.0021 -DE/DX = 0.0 ! + ! D8 D(7,2,3,20) -178.5652 -DE/DX = 0.0 ! + ! D9 D(1,2,7,6) -179.2098 -DE/DX = 0.0 ! + ! D10 D(1,2,7,24) 1.0207 -DE/DX = 0.0 ! + ! D11 D(3,2,7,6) -0.7591 -DE/DX = 0.0 ! + ! D12 D(3,2,7,24) 179.4714 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) -0.6047 -DE/DX = 0.0 ! + ! D14 D(2,3,4,21) 179.7961 -DE/DX = 0.0 ! + ! D15 D(20,3,4,5) 178.9563 -DE/DX = 0.0 ! + ! D16 D(20,3,4,21) -0.6429 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) -0.0663 -DE/DX = 0.0 ! + ! D18 D(3,4,5,22) -179.7797 -DE/DX = 0.0 ! + ! D19 D(21,4,5,6) 179.5316 -DE/DX = 0.0 ! + ! D20 D(21,4,5,22) -0.1819 -DE/DX = 0.0 ! + ! D21 D(4,5,6,7) 0.3117 -DE/DX = 0.0 ! + ! D22 D(4,5,6,23) -179.8137 -DE/DX = 0.0 ! + ! D23 D(22,5,6,7) -179.975 -DE/DX = 0.0 ! + ! D24 D(22,5,6,23) -0.1003 -DE/DX = 0.0 ! + ! D25 D(5,6,7,2) 0.1165 -DE/DX = 0.0 ! + ! D26 D(5,6,7,24) 179.882 -DE/DX = 0.0 ! + ! D27 D(23,6,7,2) -179.7585 -DE/DX = 0.0 ! + ! D28 D(23,6,7,24) 0.007 -DE/DX = 0.0 ! + ! D29 D(1,8,9,10) 179.5303 -DE/DX = 0.0 ! + ! D30 D(1,8,9,25) 0.5238 -DE/DX = 0.0 ! + ! D31 D(19,8,9,10) 1.0997 -DE/DX = 0.0 ! + ! D32 D(19,8,9,25) -177.9068 -DE/DX = 0.0 ! + ! D33 D(1,8,19,18) -179.1023 -DE/DX = 0.0 ! + ! D34 D(1,8,19,33) 1.7206 -DE/DX = 0.0 ! + ! D35 D(9,8,19,18) -0.6736 -DE/DX = 0.0 ! + ! D36 D(9,8,19,33) -179.8508 -DE/DX = 0.0 ! + ! D37 D(8,9,10,11) -0.7775 -DE/DX = 0.0 ! + ! D38 D(8,9,10,26) -178.6408 -DE/DX = 0.0 ! + ! D39 D(25,9,10,11) 178.2179 -DE/DX = 0.0 ! + ! D40 D(25,9,10,26) 0.3546 -DE/DX = 0.0 ! + ! D41 D(9,10,11,12) -179.8048 -DE/DX = 0.0 ! + ! D42 D(9,10,11,18) -0.0117 -DE/DX = 0.0 ! + ! D43 D(26,10,11,12) -1.9486 -DE/DX = 0.0 ! + ! D44 D(26,10,11,18) 177.8445 -DE/DX = 0.0 ! + ! D45 D(10,11,12,13) 143.7799 -DE/DX = 0.0 ! + ! D46 D(10,11,12,17) -36.226 -DE/DX = 0.0 ! + ! D47 D(18,11,12,13) -36.0054 -DE/DX = 0.0 ! + ! D48 D(18,11,12,17) 143.9887 -DE/DX = 0.0 ! + ! D49 D(10,11,18,19) 0.4451 -DE/DX = 0.0 ! + ! D50 D(10,11,18,32) 178.5051 -DE/DX = 0.0 ! + ! D51 D(12,11,18,19) -179.7619 -DE/DX = 0.0 ! + ! D52 D(12,11,18,32) -1.7019 -DE/DX = 0.0 ! + ! D53 D(11,12,13,14) -179.9783 -DE/DX = 0.0 ! + ! D54 D(11,12,13,27) -1.7303 -DE/DX = 0.0 ! + ! D55 D(17,12,13,14) 0.0275 -DE/DX = 0.0 ! + ! D56 D(17,12,13,27) 178.2754 -DE/DX = 0.0 ! + ! D57 D(11,12,17,16) -179.9519 -DE/DX = 0.0 ! + ! D58 D(11,12,17,31) -1.6948 -DE/DX = 0.0 ! + ! D59 D(13,12,17,16) 0.0424 -DE/DX = 0.0 ! + ! D60 D(13,12,17,31) 178.2994 -DE/DX = 0.0 ! + ! D61 D(12,13,14,15) -0.0683 -DE/DX = 0.0 ! + ! D62 D(12,13,14,28) 179.3908 -DE/DX = 0.0 ! + ! D63 D(27,13,14,15) -178.3179 -DE/DX = 0.0 ! + ! D64 D(27,13,14,28) 1.1412 -DE/DX = 0.0 ! + ! D65 D(13,14,15,16) 0.0387 -DE/DX = 0.0 ! + ! D66 D(13,14,15,29) -179.9659 -DE/DX = 0.0 ! + ! D67 D(28,14,15,16) -179.4181 -DE/DX = 0.0 ! + ! D68 D(28,14,15,29) 0.5773 -DE/DX = 0.0 ! + ! D69 D(14,15,16,17) 0.0306 -DE/DX = 0.0 ! + ! D70 D(14,15,16,30) -179.4316 -DE/DX = 0.0 ! + ! D71 D(29,15,16,17) -179.9648 -DE/DX = 0.0 ! + ! D72 D(29,15,16,30) 0.573 -DE/DX = 0.0 ! + ! D73 D(15,16,17,12) -0.0719 -DE/DX = 0.0 ! + ! D74 D(15,16,17,31) -178.3304 -DE/DX = 0.0 ! + ! D75 D(30,16,17,12) 179.3925 -DE/DX = 0.0 ! + ! D76 D(30,16,17,31) 1.134 -DE/DX = 0.0 ! + ! D77 D(11,18,19,8) -0.0878 -DE/DX = 0.0 ! + ! D78 D(11,18,19,33) 179.0776 -DE/DX = 0.0 ! + ! D79 D(32,18,19,8) -178.1531 -DE/DX = 0.0 ! + ! D80 D(32,18,19,33) 1.0124 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241662 0.056080 -0.703600 + 2 6 0 3.433095 -0.155665 -0.005711 + 3 6 0 3.495305 -1.072271 1.080225 + 4 6 0 4.680679 -1.284218 1.758231 + 5 6 0 5.844133 -0.611625 1.382227 + 6 6 0 5.808023 0.281623 0.310571 + 7 6 0 4.630220 0.509428 -0.375373 + 8 6 0 0.860600 0.011541 -0.542730 + 9 6 0 0.255963 0.174578 0.736125 + 10 6 0 -1.113116 0.138488 0.884097 + 11 6 0 -1.969920 -0.043518 -0.215574 + 12 6 0 -3.434817 -0.076300 -0.046059 + 13 6 0 -4.287072 0.476476 -1.011597 + 14 6 0 -5.665504 0.445788 -0.851432 + 15 6 0 -6.228137 -0.139732 0.277799 + 16 6 0 -5.396610 -0.693523 1.245481 + 17 6 0 -4.018134 -0.661535 1.085957 + 18 6 0 -1.378422 -0.188565 -1.482836 + 19 6 0 -0.011299 -0.164012 -1.649540 + 20 1 0 2.599423 -1.608485 1.364357 + 21 1 0 4.705289 -1.984223 2.584484 + 22 1 0 6.769668 -0.785308 1.915583 + 23 1 0 6.709211 0.803489 0.013407 + 24 1 0 4.604117 1.204000 -1.204918 + 25 1 0 0.889514 0.344912 1.596657 + 26 1 0 -1.538484 0.288415 1.868514 + 27 1 0 -3.863637 0.959982 -1.882600 + 28 1 0 -6.302389 0.888573 -1.607104 + 29 1 0 -7.303189 -0.164130 0.402401 + 30 1 0 -5.823356 -1.160329 2.124523 + 31 1 0 -3.385398 -1.120802 1.834637 + 32 1 0 -2.009881 -0.354656 -2.346324 + 33 1 0 0.418435 -0.292957 -2.634440 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396924 0.000000 + 3 C 2.454959 1.422425 0.000000 + 4 C 3.715618 2.437538 1.381929 0.000000 + 5 C 4.215958 2.819109 2.412549 1.395487 0.000000 + 6 C 3.714612 2.435475 2.788201 2.412153 1.395580 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(A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 3-A. + Alpha occ. eigenvalues -- -10.20117 -10.19767 -10.19681 -10.19314 -10.19047 + Alpha occ. eigenvalues -- -10.18544 -10.18523 -10.18350 -10.18329 -10.18221 + Alpha occ. eigenvalues -- -10.18057 -10.18029 -10.17979 -10.17950 -10.17937 + Alpha occ. eigenvalues -- -10.17929 -10.17886 -10.17869 -10.17816 -0.88148 + Alpha occ. eigenvalues -- -0.87040 -0.85749 -0.80794 -0.77532 -0.76038 + Alpha occ. eigenvalues -- -0.75706 -0.75127 -0.73837 -0.67976 -0.63230 + Alpha occ. eigenvalues -- -0.62764 -0.61347 -0.59900 -0.59419 -0.56838 + Alpha occ. eigenvalues -- -0.53905 -0.52450 -0.49332 -0.48117 -0.47921 + Alpha occ. eigenvalues -- -0.46426 -0.44884 -0.44790 -0.44767 -0.43353 + Alpha occ. eigenvalues -- -0.43096 -0.43057 -0.42506 -0.39490 -0.39026 + Alpha occ. eigenvalues -- -0.38794 -0.37327 -0.36643 -0.36224 -0.35375 + Alpha occ. eigenvalues -- -0.34988 -0.34310 -0.31637 -0.29059 -0.27138 + Alpha occ. eigenvalues -- -0.26989 -0.26320 -0.25601 -0.21841 -0.17761 + Alpha virt. eigenvalues -- -0.03878 -0.02380 -0.01991 -0.01613 -0.00453 + Alpha virt. eigenvalues -- 0.03306 0.04548 0.04783 0.05861 0.06325 + Alpha virt. eigenvalues -- 0.07414 0.08289 0.08524 0.08994 0.10391 + Alpha virt. eigenvalues -- 0.10621 0.10767 0.11263 0.11752 0.12772 + Alpha virt. eigenvalues -- 0.12997 0.13526 0.13782 0.14797 0.15135 + Alpha virt. eigenvalues -- 0.16120 0.16753 0.18556 0.18850 0.19142 + Alpha virt. eigenvalues -- 0.19853 0.20147 0.20794 0.21137 0.21313 + Alpha virt. eigenvalues -- 0.21629 0.22302 0.22588 0.22965 0.23027 + Alpha virt. eigenvalues -- 0.23540 0.23651 0.23898 0.25180 0.25703 + Alpha virt. eigenvalues -- 0.25759 0.26352 0.27064 0.27144 0.27807 + Alpha virt. eigenvalues -- 0.28284 0.28641 0.29274 0.29957 0.30707 + Alpha virt. eigenvalues -- 0.31160 0.31737 0.32342 0.33136 0.33432 + Alpha virt. eigenvalues -- 0.33603 0.33829 0.34235 0.34639 0.34858 + Alpha virt. eigenvalues -- 0.35651 0.36411 0.37011 0.37086 0.37432 + Alpha virt. eigenvalues -- 0.37924 0.38018 0.38497 0.39187 0.40061 + Alpha virt. eigenvalues -- 0.40160 0.41163 0.41345 0.41435 0.41694 + Alpha virt. eigenvalues -- 0.42360 0.42922 0.43058 0.43438 0.44062 + Alpha virt. eigenvalues -- 0.44162 0.45053 0.45506 0.46095 0.46701 + Alpha virt. eigenvalues -- 0.47241 0.47747 0.48349 0.48535 0.48909 + Alpha virt. eigenvalues -- 0.48972 0.49435 0.50326 0.50705 0.51588 + Alpha virt. eigenvalues -- 0.51766 0.53531 0.54579 0.54967 0.56325 + Alpha virt. eigenvalues -- 0.57294 0.57789 0.59574 0.60530 0.60907 + Alpha virt. eigenvalues -- 0.61430 0.62136 0.63234 0.64051 0.64178 + Alpha virt. eigenvalues -- 0.64899 0.65576 0.66505 0.66943 0.67487 + Alpha virt. eigenvalues -- 0.68239 0.68368 0.68947 0.69971 0.70120 + Alpha virt. eigenvalues -- 0.70526 0.70863 0.72314 0.72586 0.73115 + Alpha virt. eigenvalues -- 0.73358 0.73821 0.74661 0.74889 0.76046 + Alpha virt. eigenvalues -- 0.76420 0.77132 0.77679 0.78611 0.79279 + Alpha virt. eigenvalues -- 0.80338 0.81445 0.82013 0.82570 0.83209 + Alpha virt. eigenvalues -- 0.84227 0.85694 0.86109 0.86747 0.87015 + Alpha virt. eigenvalues -- 0.88258 0.88382 0.89094 0.89513 0.89905 + Alpha virt. eigenvalues -- 0.90574 0.91491 0.92263 0.93704 0.94638 + Alpha virt. eigenvalues -- 0.94988 0.96458 0.97541 0.98890 0.99632 + Alpha virt. eigenvalues -- 1.00038 1.00563 1.01007 1.01748 1.02286 + Alpha virt. eigenvalues -- 1.03832 1.04884 1.05888 1.06771 1.07894 + Alpha virt. eigenvalues -- 1.08372 1.08887 1.10610 1.12709 1.14710 + Alpha virt. eigenvalues -- 1.15526 1.16552 1.17342 1.18047 1.18881 + Alpha virt. eigenvalues -- 1.19601 1.19892 1.20981 1.21229 1.21648 + Alpha virt. eigenvalues -- 1.22138 1.22502 1.23144 1.23488 1.24674 + Alpha virt. eigenvalues -- 1.25737 1.26184 1.26638 1.27587 1.28644 + Alpha virt. eigenvalues -- 1.28784 1.30065 1.30710 1.31264 1.32455 + Alpha virt. eigenvalues -- 1.33139 1.33523 1.35354 1.35874 1.37207 + Alpha virt. eigenvalues -- 1.38408 1.39298 1.39660 1.41207 1.41665 + Alpha virt. eigenvalues -- 1.42029 1.44036 1.44314 1.45246 1.46114 + Alpha virt. eigenvalues -- 1.46693 1.47466 1.48394 1.48755 1.49324 + Alpha virt. eigenvalues -- 1.50273 1.50508 1.52235 1.53194 1.53783 + Alpha virt. eigenvalues -- 1.54842 1.55195 1.56187 1.57028 1.57312 + Alpha virt. eigenvalues -- 1.58127 1.59201 1.59752 1.61159 1.61293 + Alpha virt. eigenvalues -- 1.62545 1.63239 1.64459 1.64975 1.65186 + Alpha virt. eigenvalues -- 1.66427 1.66938 1.67577 1.68388 1.68676 + Alpha virt. eigenvalues -- 1.69513 1.70195 1.70490 1.71001 1.71561 + Alpha virt. eigenvalues -- 1.72984 1.73616 1.74431 1.75320 1.76976 + Alpha virt. eigenvalues -- 1.77520 1.79719 1.83163 1.83940 1.84867 + Alpha virt. eigenvalues -- 1.85981 1.86742 1.87514 1.87723 1.89285 + Alpha virt. eigenvalues -- 1.90727 1.91257 1.91945 1.93028 1.93853 + Alpha virt. eigenvalues -- 1.97707 1.99507 2.01511 2.02112 2.02509 + Alpha virt. eigenvalues -- 2.03495 2.03878 2.04587 2.06219 2.06793 + Alpha virt. eigenvalues -- 2.07300 2.08235 2.08415 2.10849 2.11497 + Alpha virt. eigenvalues -- 2.13254 2.13787 2.15194 2.16558 2.16891 + Alpha virt. eigenvalues -- 2.17018 2.18679 2.18927 2.20659 2.22026 + Alpha virt. eigenvalues -- 2.22214 2.22902 2.23406 2.24014 2.25435 + Alpha virt. eigenvalues -- 2.26637 2.29277 2.30817 2.32235 2.34163 + Alpha virt. eigenvalues -- 2.35982 2.37986 2.39731 2.40095 2.44446 + Alpha virt. eigenvalues -- 2.44861 2.46139 2.46334 2.46868 2.48546 + Alpha virt. eigenvalues -- 2.48937 2.51107 2.53116 2.53981 2.54743 + Alpha virt. eigenvalues -- 2.55186 2.57028 2.57673 2.58061 2.59212 + Alpha virt. eigenvalues -- 2.59871 2.60248 2.60866 2.61659 2.62819 + Alpha virt. eigenvalues -- 2.63059 2.63710 2.64476 2.65293 2.65451 + Alpha virt. eigenvalues -- 2.66053 2.66245 2.67136 2.67328 2.67639 + Alpha virt. eigenvalues -- 2.68125 2.68953 2.69755 2.70406 2.70812 + Alpha virt. eigenvalues -- 2.71610 2.72476 2.73466 2.73740 2.74133 + Alpha virt. eigenvalues -- 2.74635 2.75892 2.76892 2.77348 2.77429 + Alpha virt. eigenvalues -- 2.78161 2.78437 2.79193 2.80541 2.81187 + Alpha virt. eigenvalues -- 2.81527 2.81934 2.82500 2.82969 2.83265 + Alpha virt. eigenvalues -- 2.83528 2.83874 2.84804 2.84926 2.85637 + Alpha virt. eigenvalues -- 2.86910 2.86975 2.88400 2.88960 2.90250 + Alpha virt. eigenvalues -- 2.90468 2.91837 2.92502 2.94841 2.95055 + Alpha virt. eigenvalues -- 2.96118 2.97097 2.98319 2.99056 3.01217 + Alpha virt. eigenvalues -- 3.02876 3.03062 3.03802 3.04797 3.05693 + Alpha virt. eigenvalues -- 3.05796 3.06464 3.08005 3.09261 3.09505 + Alpha virt. eigenvalues -- 3.10901 3.11707 3.12017 3.12730 3.12834 + Alpha virt. eigenvalues -- 3.13072 3.13646 3.14024 3.14272 3.14586 + Alpha virt. eigenvalues -- 3.15618 3.16137 3.16598 3.17244 3.18004 + Alpha virt. eigenvalues -- 3.18124 3.19283 3.19394 3.21047 3.21435 + Alpha virt. eigenvalues -- 3.22212 3.23091 3.24227 3.25076 3.25835 + Alpha virt. eigenvalues -- 3.26219 3.27067 3.27203 3.28022 3.28650 + Alpha virt. eigenvalues -- 3.29216 3.30859 3.31408 3.31658 3.32370 + Alpha virt. eigenvalues -- 3.33578 3.34412 3.35530 3.36131 3.36357 + Alpha virt. eigenvalues -- 3.36857 3.37479 3.38474 3.38854 3.39841 + Alpha virt. eigenvalues -- 3.40601 3.41053 3.41501 3.42445 3.42781 + Alpha virt. eigenvalues -- 3.43089 3.43788 3.44644 3.45198 3.45913 + Alpha virt. eigenvalues -- 3.46096 3.47203 3.47646 3.48383 3.49369 + Alpha virt. eigenvalues -- 3.49899 3.50575 3.51964 3.52265 3.52745 + Alpha virt. eigenvalues -- 3.53330 3.54257 3.54913 3.55423 3.55748 + Alpha virt. eigenvalues -- 3.57714 3.59204 3.60062 3.60260 3.62210 + Alpha virt. eigenvalues -- 3.63473 3.64999 3.66465 3.67605 3.68971 + Alpha virt. eigenvalues -- 3.70049 3.73188 3.74644 3.75248 3.76866 + Alpha virt. eigenvalues -- 3.78271 3.79698 3.81046 3.81925 3.83932 + Alpha virt. eigenvalues -- 3.85410 3.86893 3.89557 3.91125 3.93553 + Alpha virt. eigenvalues -- 3.93905 3.95544 3.96043 3.96443 3.97709 + Alpha virt. eigenvalues -- 3.98898 3.99858 4.01837 4.01952 4.03159 + Alpha virt. eigenvalues -- 4.04568 4.06048 4.07669 4.09375 4.10651 + Alpha virt. eigenvalues -- 4.12616 4.13317 4.13444 4.15247 4.16743 + Alpha virt. eigenvalues -- 4.17362 4.18767 4.19129 4.20148 4.20660 + Alpha virt. eigenvalues -- 4.21704 4.22459 4.22829 4.23178 4.23868 + Alpha virt. eigenvalues -- 4.24246 4.24578 4.25202 4.25925 4.27000 + Alpha virt. eigenvalues -- 4.27731 4.29432 4.30858 4.31574 4.32820 + Alpha virt. eigenvalues -- 4.34095 4.36885 4.40977 4.42608 4.44625 + Alpha virt. eigenvalues -- 4.47014 4.52878 4.55188 4.56301 4.59506 + Alpha virt. eigenvalues -- 4.62495 4.62886 4.65869 4.66494 4.67279 + Alpha virt. eigenvalues -- 4.68578 4.69737 4.70195 4.72240 4.72871 + Alpha virt. eigenvalues -- 4.76195 4.77316 4.77774 4.80219 4.85997 + Alpha virt. eigenvalues -- 4.87428 4.90237 4.91614 4.92424 4.94933 + Alpha virt. eigenvalues -- 4.96244 5.00017 5.02239 5.03851 5.11972 + Alpha virt. eigenvalues -- 5.13394 5.19436 5.22340 5.23666 5.26158 + Alpha virt. eigenvalues -- 5.30548 5.33175 5.34057 5.39986 5.42479 + Alpha virt. eigenvalues -- 5.44217 5.45260 5.48729 5.50815 5.56304 + Alpha virt. eigenvalues -- 5.63781 5.66515 5.75048 5.90677 21.88604 + Alpha virt. eigenvalues -- 22.11354 22.34200 22.55805 22.56313 22.56878 + Alpha virt. eigenvalues -- 22.59837 22.65309 22.67205 22.70840 22.72924 + Alpha virt. eigenvalues -- 22.76295 22.78082 22.81346 22.87468 22.96202 + Alpha virt. eigenvalues -- 23.17738 23.23311 23.41247 + Beta occ. eigenvalues -- -10.19971 -10.19894 -10.19103 -10.18987 -10.18205 + Beta occ. eigenvalues -- -10.18196 -10.18136 -10.18132 -10.18127 -10.18102 + Beta occ. eigenvalues -- -10.18001 -10.17986 -10.17943 -10.17939 -10.17930 + Beta occ. eigenvalues -- -10.17903 -10.17842 -10.17832 -10.17773 -0.87715 + Beta occ. eigenvalues -- -0.86514 -0.85500 -0.79669 -0.76907 -0.75787 + Beta occ. eigenvalues -- -0.75364 -0.74967 -0.73510 -0.66166 -0.62820 + Beta occ. eigenvalues -- -0.62454 -0.60998 -0.59682 -0.59070 -0.56089 + Beta occ. eigenvalues -- -0.53748 -0.52079 -0.48880 -0.47778 -0.47485 + Beta occ. eigenvalues -- -0.45948 -0.44705 -0.44584 -0.44481 -0.43263 + Beta occ. eigenvalues -- -0.42955 -0.42713 -0.42426 -0.38783 -0.38545 + Beta occ. eigenvalues -- -0.37966 -0.36857 -0.36297 -0.35854 -0.35137 + Beta occ. eigenvalues -- -0.34795 -0.34086 -0.29884 -0.27425 -0.26374 + Beta occ. eigenvalues -- -0.26198 -0.26158 -0.24255 + Beta virt. eigenvalues -- -0.09430 -0.08662 -0.02693 -0.01950 -0.01476 + Beta virt. eigenvalues -- -0.01127 0.00702 0.04606 0.04846 0.05173 + Beta virt. eigenvalues -- 0.05958 0.06419 0.07472 0.08390 0.08649 + Beta virt. eigenvalues -- 0.09104 0.10537 0.10748 0.10900 0.11421 + Beta virt. eigenvalues -- 0.12151 0.12824 0.13288 0.13633 0.13951 + Beta virt. eigenvalues -- 0.14924 0.15433 0.16577 0.17222 0.18870 + Beta virt. eigenvalues -- 0.19150 0.19331 0.20178 0.20296 0.21018 + Beta virt. eigenvalues -- 0.21235 0.21559 0.21756 0.22554 0.22832 + Beta virt. eigenvalues -- 0.23095 0.23308 0.23729 0.23985 0.24201 + Beta virt. eigenvalues -- 0.25568 0.25841 0.26403 0.26755 0.27186 + Beta virt. eigenvalues -- 0.27467 0.28280 0.28462 0.28924 0.29918 + Beta virt. eigenvalues -- 0.30473 0.30996 0.31483 0.32004 0.32839 + Beta virt. eigenvalues -- 0.33423 0.33749 0.33853 0.34048 0.34381 + Beta virt. eigenvalues -- 0.34876 0.35078 0.35914 0.36861 0.37254 + Beta virt. eigenvalues -- 0.37492 0.37815 0.38029 0.38248 0.38727 + Beta virt. eigenvalues -- 0.39442 0.40381 0.40435 0.41374 0.41489 + Beta virt. eigenvalues -- 0.41587 0.41959 0.42530 0.43089 0.43420 + Beta virt. eigenvalues -- 0.43659 0.44332 0.44377 0.45211 0.45667 + Beta virt. eigenvalues -- 0.46297 0.46845 0.47511 0.47944 0.48514 + Beta virt. eigenvalues -- 0.48732 0.49072 0.49150 0.49669 0.50472 + Beta virt. eigenvalues -- 0.50833 0.51758 0.51978 0.53939 0.54825 + Beta virt. eigenvalues -- 0.55477 0.56431 0.57679 0.58283 0.59967 + Beta virt. eigenvalues -- 0.60733 0.61117 0.61773 0.62371 0.63419 + Beta virt. eigenvalues -- 0.64337 0.64450 0.65168 0.66011 0.66664 + Beta virt. eigenvalues -- 0.67256 0.67860 0.68395 0.68758 0.69197 + Beta virt. eigenvalues -- 0.70215 0.70569 0.70963 0.71139 0.72528 + Beta virt. eigenvalues -- 0.72866 0.73456 0.73750 0.74051 0.74876 + Beta virt. eigenvalues -- 0.75036 0.76414 0.76894 0.77520 0.78222 + Beta virt. eigenvalues -- 0.78976 0.79875 0.80713 0.81871 0.82389 + Beta virt. eigenvalues -- 0.82882 0.83599 0.84728 0.85918 0.86410 + Beta virt. eigenvalues -- 0.87140 0.87196 0.88451 0.88566 0.89376 + Beta virt. eigenvalues -- 0.89915 0.90178 0.90790 0.91949 0.92664 + Beta virt. eigenvalues -- 0.94166 0.94917 0.95438 0.97423 0.98168 + Beta virt. eigenvalues -- 0.99129 0.99973 1.00399 1.00674 1.01238 + Beta virt. eigenvalues -- 1.02126 1.02758 1.04292 1.05160 1.06228 + Beta virt. eigenvalues -- 1.07100 1.08198 1.08966 1.09146 1.10802 + Beta virt. eigenvalues -- 1.13175 1.14981 1.15788 1.16681 1.17645 + Beta virt. eigenvalues -- 1.18325 1.19034 1.19951 1.20228 1.21234 + Beta virt. eigenvalues -- 1.21335 1.21831 1.22438 1.22730 1.23525 + Beta virt. eigenvalues -- 1.23731 1.25070 1.25965 1.26732 1.26867 + Beta virt. eigenvalues -- 1.27852 1.28809 1.28949 1.30373 1.30923 + Beta virt. eigenvalues -- 1.31556 1.32632 1.33721 1.34208 1.35935 + Beta virt. eigenvalues -- 1.36437 1.37662 1.38879 1.39789 1.39975 + Beta virt. eigenvalues -- 1.41389 1.41971 1.42439 1.44449 1.44726 + Beta virt. eigenvalues -- 1.45651 1.46322 1.46992 1.47801 1.48850 + Beta virt. eigenvalues -- 1.49029 1.49541 1.50587 1.50979 1.53259 + Beta virt. eigenvalues -- 1.53469 1.54170 1.55271 1.55780 1.56290 + Beta virt. eigenvalues -- 1.57494 1.57910 1.58723 1.59615 1.60786 + Beta virt. eigenvalues -- 1.61545 1.61897 1.63089 1.63702 1.65003 + Beta virt. eigenvalues -- 1.65353 1.65852 1.66928 1.67028 1.67794 + Beta virt. eigenvalues -- 1.68759 1.69021 1.69946 1.70474 1.70822 + Beta virt. eigenvalues -- 1.71196 1.71699 1.73570 1.74165 1.74887 + Beta virt. eigenvalues -- 1.75848 1.77321 1.78078 1.80454 1.83631 + Beta virt. eigenvalues -- 1.84475 1.85040 1.86376 1.87178 1.87959 + Beta virt. eigenvalues -- 1.88032 1.90126 1.91099 1.91674 1.92059 + Beta virt. eigenvalues -- 1.93148 1.94547 1.98073 1.99765 2.01896 + Beta virt. eigenvalues -- 2.02356 2.02868 2.03626 2.04069 2.04902 + Beta virt. eigenvalues -- 2.06398 2.06996 2.07533 2.08557 2.08946 + Beta virt. eigenvalues -- 2.11459 2.11996 2.13715 2.14315 2.15644 + Beta virt. eigenvalues -- 2.16906 2.17065 2.17126 2.18970 2.19324 + Beta virt. eigenvalues -- 2.20832 2.22235 2.22460 2.23435 2.23636 + Beta virt. eigenvalues -- 2.24193 2.25579 2.26970 2.29613 2.31143 + Beta virt. eigenvalues -- 2.32469 2.34571 2.36257 2.38533 2.40159 + Beta virt. eigenvalues -- 2.40641 2.44676 2.45048 2.46472 2.46719 + Beta virt. eigenvalues -- 2.47382 2.48953 2.49301 2.51350 2.53506 + Beta virt. eigenvalues -- 2.54064 2.55174 2.55844 2.57466 2.58088 + Beta virt. eigenvalues -- 2.58323 2.59670 2.60154 2.60708 2.61411 + Beta virt. eigenvalues -- 2.62252 2.63303 2.63410 2.64025 2.64816 + Beta virt. eigenvalues -- 2.65422 2.65933 2.66217 2.66597 2.67349 + Beta virt. eigenvalues -- 2.67749 2.67850 2.68431 2.69329 2.70119 + Beta virt. eigenvalues -- 2.70919 2.71333 2.72314 2.72817 2.73784 + Beta virt. eigenvalues -- 2.74134 2.74411 2.75083 2.76072 2.77235 + Beta virt. eigenvalues -- 2.77602 2.77877 2.78465 2.79014 2.79699 + Beta virt. eigenvalues -- 2.80922 2.81681 2.81970 2.82261 2.82841 + Beta virt. eigenvalues -- 2.83288 2.83599 2.83806 2.84465 2.85106 + Beta virt. eigenvalues -- 2.85454 2.85885 2.87042 2.87704 2.89101 + Beta virt. eigenvalues -- 2.89315 2.90562 2.91098 2.92667 2.92978 + Beta virt. eigenvalues -- 2.95473 2.95830 2.96813 2.97906 2.99421 + Beta virt. eigenvalues -- 2.99613 3.01537 3.03251 3.03453 3.04175 + Beta virt. eigenvalues -- 3.05206 3.05929 3.06119 3.07130 3.08483 + Beta virt. eigenvalues -- 3.09790 3.09879 3.11394 3.12332 3.12577 + Beta virt. eigenvalues -- 3.13144 3.13234 3.13621 3.13875 3.14356 + Beta virt. eigenvalues -- 3.14856 3.14948 3.15943 3.16754 3.17093 + Beta virt. eigenvalues -- 3.17791 3.18286 3.19034 3.19553 3.19731 + Beta virt. eigenvalues -- 3.21432 3.21816 3.23949 3.24665 3.25177 + Beta virt. eigenvalues -- 3.25587 3.26422 3.26677 3.27585 3.28085 + Beta virt. eigenvalues -- 3.28344 3.29240 3.29731 3.31435 3.31849 + Beta virt. eigenvalues -- 3.32115 3.33193 3.34054 3.35029 3.35818 + Beta virt. eigenvalues -- 3.36465 3.37064 3.37276 3.37744 3.38691 + Beta virt. eigenvalues -- 3.39222 3.40690 3.41383 3.41633 3.42123 + Beta virt. eigenvalues -- 3.42895 3.43254 3.43504 3.44181 3.45177 + Beta virt. eigenvalues -- 3.45404 3.46145 3.46509 3.47594 3.48001 + Beta virt. eigenvalues -- 3.48846 3.49541 3.50862 3.51362 3.52175 + Beta virt. eigenvalues -- 3.52796 3.53378 3.53626 3.54805 3.55294 + Beta virt. eigenvalues -- 3.55762 3.55995 3.58379 3.59523 3.60492 + Beta virt. eigenvalues -- 3.61015 3.62694 3.63711 3.65674 3.67193 + Beta virt. eigenvalues -- 3.67818 3.69463 3.70531 3.73811 3.75303 + Beta virt. eigenvalues -- 3.75603 3.77331 3.78472 3.80516 3.81714 + Beta virt. eigenvalues -- 3.82496 3.84659 3.85978 3.87650 3.90020 + Beta virt. eigenvalues -- 3.91457 3.93905 3.94346 3.95945 3.96281 + Beta virt. eigenvalues -- 3.96817 3.98327 3.99218 4.00339 4.02055 + Beta virt. eigenvalues -- 4.02422 4.03535 4.04694 4.06494 4.07911 + Beta virt. eigenvalues -- 4.09544 4.10841 4.12912 4.13554 4.13612 + Beta virt. eigenvalues -- 4.15591 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-0.000713 -0.005331 + Mulliken charges and spin densities: + 1 2 + 1 C -0.036526 1.463532 + 2 C 0.141746 -0.181421 + 3 C -0.234318 0.219055 + 4 C -0.088721 -0.090047 + 5 C -0.111765 0.211113 + 6 C -0.109107 -0.094712 + 7 C -0.171398 0.206616 + 8 C 0.154566 -0.202993 + 9 C -0.229234 0.219421 + 10 C -0.162194 -0.091250 + 11 C 0.158576 0.207745 + 12 C 0.140543 -0.038598 + 13 C -0.192387 0.036482 + 14 C -0.113253 -0.017467 + 15 C -0.107160 0.037839 + 16 C -0.112256 -0.017564 + 17 C -0.195018 0.036314 + 18 C -0.184015 -0.097213 + 19 C -0.169280 0.209479 + 20 H 0.135117 -0.009583 + 21 H 0.110175 0.007011 + 22 H 0.112330 -0.011067 + 23 H 0.109376 0.004576 + 24 H 0.111961 -0.003115 + 25 H 0.133233 -0.009696 + 26 H 0.118405 0.007279 + 27 H 0.118844 -0.001714 + 28 H 0.108601 0.000856 + 29 H 0.109665 -0.001976 + 30 H 0.108378 0.000855 + 31 H 0.117977 -0.001631 + 32 H 0.117529 0.004710 + 33 H 0.109612 -0.002838 + Sum of Mulliken charges = -0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.036526 1.463532 + 2 C 0.141746 -0.181421 + 3 C -0.099201 0.209472 + 4 C 0.021455 -0.083035 + 5 C 0.000565 0.200046 + 6 C 0.000269 -0.090136 + 7 C -0.059438 0.203501 + 8 C 0.154566 -0.202993 + 9 C -0.096001 0.209725 + 10 C -0.043789 -0.083971 + 11 C 0.158576 0.207745 + 12 C 0.140543 -0.038598 + 13 C -0.073544 0.034768 + 14 C -0.004652 -0.016611 + 15 C 0.002505 0.035863 + 16 C -0.003878 -0.016709 + 17 C -0.077041 0.034684 + 18 C -0.066486 -0.092503 + 19 C -0.059669 0.206641 + Electronic spatial extent (au): = 8302.8543 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1200 Y= 0.6528 Z= -0.0479 Tot= 0.6655 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -96.4009 YY= -101.9891 ZZ= -116.9761 + XY= 2.1930 XZ= -1.5722 YZ= 0.5199 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 8.7211 YY= 3.1329 ZZ= -11.8541 + XY= 2.1930 XZ= -1.5722 YZ= 0.5199 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 5.4879 YYY= 6.2569 ZZZ= 0.1459 XYY= -7.3175 + XXY= 10.1662 XXZ= -16.7358 XZZ= 3.9293 YZZ= -0.5878 + YYZ= 5.1049 XYZ= 8.2130 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9559.7544 YYYY= -877.7366 ZZZZ= -257.0537 XXXY= 47.8230 + XXXZ= -83.7961 YYYX= 9.6416 YYYZ= 4.4375 ZZZX= -3.6852 + ZZZY= -2.3276 XXYY= -1771.8552 XXZZ= -1977.3727 YYZZ= -195.7694 + XXYZ= 78.0515 YYXZ= 1.3390 ZZXY= 2.9097 + N-N= 1.154663391334D+03 E-N=-4.008061402171D+03 KE= 7.288351248620D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.27708 155.74712 55.57445 51.95165 + 2 C(13) -0.01916 -10.77198 -3.84371 -3.59315 + 3 C(13) 0.05611 31.53863 11.25377 10.52015 + 4 C(13) -0.00695 -3.90426 -1.39314 -1.30232 + 5 C(13) 0.01581 8.88712 3.17115 2.96443 + 6 C(13) -0.01228 -6.90031 -2.46220 -2.30169 + 7 C(13) 0.04914 27.61939 9.85528 9.21284 + 8 C(13) -0.02004 -11.26565 -4.01987 -3.75782 + 9 C(13) 0.05711 32.09872 11.45362 10.70698 + 10 C(13) -0.00834 -4.68790 -1.67276 -1.56372 + 11 C(13) 0.01770 9.95131 3.55088 3.31940 + 12 C(13) -0.00923 -5.18955 -1.85176 -1.73105 + 13 C(13) 0.00664 3.73427 1.33248 1.24562 + 14 C(13) -0.00223 -1.25436 -0.44759 -0.41841 + 15 C(13) 0.00276 1.55244 0.55395 0.51784 + 16 C(13) -0.00222 -1.24858 -0.44552 -0.41648 + 17 C(13) 0.00665 3.73672 1.33335 1.24644 + 18 C(13) -0.01340 -7.53157 -2.68745 -2.51226 + 19 C(13) 0.04989 28.04199 10.00608 9.35380 + 20 H(1) -0.00318 -7.10132 -2.53393 -2.36875 + 21 H(1) 0.00231 5.16444 1.84280 1.72267 + 22 H(1) -0.00312 -6.96817 -2.48642 -2.32433 + 23 H(1) 0.00134 2.99889 1.07008 1.00032 + 24 H(1) -0.00301 -6.72379 -2.39921 -2.24281 + 25 H(1) -0.00324 -7.23943 -2.58321 -2.41481 + 26 H(1) 0.00247 5.51071 1.96636 1.83818 + 27 H(1) -0.00054 -1.20512 -0.43002 -0.40198 + 28 H(1) 0.00026 0.58412 0.20843 0.19484 + 29 H(1) -0.00056 -1.25118 -0.44645 -0.41735 + 30 H(1) 0.00026 0.59100 0.21088 0.19714 + 31 H(1) -0.00053 -1.18808 -0.42394 -0.39630 + 32 H(1) 0.00143 3.20111 1.14224 1.06778 + 33 H(1) -0.00302 -6.75574 -2.41061 -2.25347 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.835876 0.594675 0.241201 + 2 Atom 0.098537 0.047422 -0.145959 + 3 Atom -0.112384 -0.035882 0.148266 + 4 Atom 0.054087 0.025609 -0.079696 + 5 Atom -0.101010 -0.083323 0.184334 + 6 Atom 0.047973 0.029748 -0.077721 + 7 Atom -0.062743 -0.085437 0.148180 + 8 Atom 0.133854 0.002836 -0.136690 + 9 Atom -0.109584 -0.018707 0.128291 + 10 Atom 0.066345 0.004020 -0.070365 + 11 Atom -0.119958 -0.048835 0.168792 + 12 Atom 0.018316 0.011981 -0.030297 + 13 Atom -0.014825 -0.019067 0.033892 + 14 Atom 0.010976 0.007249 -0.018225 + 15 Atom -0.019806 -0.022146 0.041952 + 16 Atom 0.011218 0.007094 -0.018312 + 17 Atom -0.018786 -0.015775 0.034561 + 18 Atom 0.059401 0.009418 -0.068819 + 19 Atom -0.078373 -0.044192 0.122566 + 20 Atom -0.000517 0.006286 -0.005769 + 21 Atom 0.005289 -0.000387 -0.004901 + 22 Atom 0.011183 -0.008141 -0.003042 + 23 Atom 0.003805 0.000829 -0.004634 + 24 Atom 0.001026 0.006178 -0.007204 + 25 Atom -0.004290 0.008040 -0.003750 + 26 Atom 0.006740 -0.001957 -0.004783 + 27 Atom 0.000349 0.001850 -0.002198 + 28 Atom 0.001481 -0.000341 -0.001140 + 29 Atom 0.003260 -0.002967 -0.000293 + 30 Atom 0.001601 -0.000459 -0.001142 + 31 Atom 0.000365 0.001843 -0.002208 + 32 Atom 0.006049 -0.001562 -0.004487 + 33 Atom -0.001959 0.007257 -0.005299 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.216746 0.016918 -0.033274 + 2 Atom 0.063257 -0.036119 0.067350 + 3 Atom -0.001652 0.076473 -0.073006 + 4 Atom 0.020042 -0.025662 0.044999 + 5 Atom -0.019152 0.068265 -0.115284 + 6 Atom 0.017307 -0.027542 0.043198 + 7 Atom -0.025018 0.051051 -0.106836 + 8 Atom -0.038292 -0.005462 -0.093976 + 9 Atom -0.018487 0.048794 0.108879 + 10 Atom -0.008927 -0.006840 -0.063626 + 11 Atom 0.011147 0.024919 0.161416 + 12 Atom -0.001274 0.002017 0.004613 + 13 Atom 0.004408 -0.013184 -0.014300 + 14 Atom -0.001016 0.001347 0.003397 + 15 Atom -0.000278 -0.002610 -0.007843 + 16 Atom -0.000608 0.000994 0.003500 + 17 Atom -0.003898 0.004980 -0.018085 + 18 Atom -0.009949 -0.010381 -0.062615 + 19 Atom 0.024740 0.007447 0.136805 + 20 Atom -0.007969 -0.005141 0.008990 + 21 Atom 0.002559 -0.001265 0.001306 + 22 Atom 0.012995 0.002434 -0.005588 + 23 Atom 0.003856 -0.000666 0.001402 + 24 Atom -0.006352 -0.005875 0.008450 + 25 Atom 0.004831 -0.002764 -0.011403 + 26 Atom -0.000507 -0.000653 -0.001909 + 27 Atom 0.000364 -0.000054 -0.000349 + 28 Atom -0.000500 -0.000002 0.000114 + 29 Atom -0.001190 -0.000015 -0.000456 + 30 Atom -0.000245 0.000138 0.000090 + 31 Atom 0.000219 -0.000016 -0.000315 + 32 Atom -0.002676 0.000504 -0.001915 + 33 Atom 0.003908 -0.003534 -0.011091 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.8681 -116.494 -41.568 -38.858 0.9892 0.1463 -0.0107 + 1 C(13) Bbb 0.2381 31.951 11.401 10.658 -0.0027 0.0913 0.9958 + Bcc 0.6300 84.542 30.167 28.200 -0.1467 0.9850 -0.0907 + + Baa -0.1778 -23.861 -8.514 -7.959 0.1964 -0.3311 0.9229 + 2 C(13) Bbb 0.0364 4.880 1.741 1.628 -0.5396 0.7494 0.3837 + Bcc 0.1414 18.981 6.773 6.331 0.8187 0.5733 0.0315 + + Baa -0.1368 -18.358 -6.551 -6.124 0.9315 -0.2031 -0.3019 + 3 C(13) Bbb -0.0545 -7.307 -2.607 -2.437 0.2781 0.9324 0.2309 + Bcc 0.1913 25.665 9.158 8.561 0.2346 -0.2990 0.9250 + + Baa -0.1025 -13.751 -4.907 -4.587 0.1951 -0.3521 0.9154 + 4 C(13) Bbb 0.0380 5.098 1.819 1.701 -0.3906 0.8282 0.4018 + Bcc 0.0645 8.653 3.088 2.886 0.8997 0.4359 -0.0241 + + Baa -0.1286 -17.259 -6.159 -5.757 -0.3923 0.8321 0.3921 + 5 C(13) Bbb -0.1131 -15.177 -5.415 -5.062 0.8974 0.4398 -0.0355 + Bcc 0.2417 32.436 11.574 10.819 0.2020 -0.3379 0.9192 + + Baa -0.0998 -13.387 -4.777 -4.465 0.2104 -0.3345 0.9186 + 6 C(13) Bbb 0.0413 5.545 1.978 1.849 -0.4497 0.8012 0.3948 + Bcc 0.0584 7.842 2.798 2.616 0.8680 0.4962 -0.0182 + + Baa -0.1274 -17.090 -6.098 -5.701 0.0885 0.9341 0.3458 + 7 C(13) Bbb -0.0744 -9.990 -3.565 -3.332 0.9738 -0.0081 -0.2272 + Bcc 0.2018 27.080 9.663 9.033 0.2094 -0.3569 0.9104 + + Baa -0.1855 -24.894 -8.883 -8.304 0.0699 0.4567 0.8869 + 8 C(13) Bbb 0.0397 5.321 1.899 1.775 0.3127 0.8342 -0.4542 + Bcc 0.1459 19.573 6.984 6.529 0.9473 -0.3091 0.0845 + + Baa -0.1382 -18.545 -6.617 -6.186 0.8403 0.4304 -0.3297 + 9 C(13) Bbb -0.0520 -6.976 -2.489 -2.327 -0.5296 0.7819 -0.3289 + Bcc 0.1902 25.521 9.107 8.513 0.1162 0.4510 0.8849 + + Baa -0.1075 -14.424 -5.147 -4.811 0.0596 0.4983 0.8650 + 10 C(13) Bbb 0.0398 5.346 1.907 1.783 0.1573 0.8510 -0.5011 + Bcc 0.0677 9.079 3.240 3.028 0.9858 -0.1659 0.0276 + + Baa -0.1350 -18.109 -6.462 -6.041 0.1407 0.8694 -0.4736 + 11 C(13) Bbb -0.1217 -16.326 -5.826 -5.446 0.9874 -0.1580 0.0031 + Bcc 0.2566 34.435 12.287 11.486 0.0721 0.4681 0.8807 + + Baa -0.0309 -4.145 -1.479 -1.383 -0.0435 -0.1082 0.9932 + 12 C(13) Bbb 0.0123 1.650 0.589 0.550 0.1691 0.9790 0.1140 + Bcc 0.0186 2.495 0.890 0.832 0.9846 -0.1729 0.0243 + + Baa -0.0229 -3.073 -1.097 -1.025 -0.2080 0.9589 0.1932 + 13 C(13) Bbb -0.0180 -2.422 -0.864 -0.808 0.9479 0.1489 0.2816 + Bcc 0.0410 5.495 1.961 1.833 -0.2413 -0.2417 0.9399 + + Baa -0.0187 -2.515 -0.897 -0.839 -0.0494 -0.1313 0.9901 + 14 C(13) Bbb 0.0075 1.006 0.359 0.336 0.2278 0.9637 0.1392 + Bcc 0.0112 1.509 0.538 0.503 0.9724 -0.2325 0.0176 + + Baa -0.0232 -3.113 -1.111 -1.038 0.1761 0.9765 0.1246 + 15 C(13) Bbb -0.0198 -2.658 -0.948 -0.886 0.9835 -0.1798 0.0187 + Bcc 0.0430 5.770 2.059 1.925 -0.0407 -0.1193 0.9920 + + Baa -0.0188 -2.526 -0.901 -0.843 -0.0355 -0.1346 0.9903 + 16 C(13) Bbb 0.0075 1.008 0.360 0.336 0.1242 0.9826 0.1380 + Bcc 0.0113 1.518 0.542 0.506 0.9916 -0.1279 0.0181 + + Baa -0.0229 -3.077 -1.098 -1.026 0.5194 0.8270 0.2152 + 17 C(13) Bbb -0.0180 -2.422 -0.864 -0.808 0.8488 -0.4701 -0.2420 + Bcc 0.0410 5.498 1.962 1.834 0.0989 -0.3083 0.9461 + + Baa -0.1047 -14.051 -5.014 -4.687 0.0845 0.4849 0.8705 + 18 C(13) Bbb 0.0434 5.818 2.076 1.941 0.2067 0.8461 -0.4914 + Bcc 0.0614 8.233 2.938 2.746 0.9748 -0.2214 0.0288 + + Baa -0.1277 -17.134 -6.114 -5.715 -0.3482 0.8269 -0.4417 + 19 C(13) Bbb -0.0730 -9.791 -3.494 -3.266 0.9351 0.2728 -0.2264 + Bcc 0.2006 26.924 9.607 8.981 0.0668 0.4918 0.8681 + + Baa -0.0107 -5.691 -2.031 -1.898 0.1286 -0.4167 0.8999 + 20 H(1) Bbb -0.0057 -3.046 -1.087 -1.016 0.8629 0.4942 0.1055 + Bcc 0.0164 8.738 3.118 2.915 -0.4887 0.7630 0.4232 + + Baa -0.0056 -2.991 -1.067 -0.998 0.1836 -0.3225 0.9286 + 21 H(1) Bbb -0.0007 -0.381 -0.136 -0.127 -0.2989 0.8816 0.3653 + Bcc 0.0063 3.371 1.203 1.125 0.9364 0.3446 -0.0655 + + Baa -0.0173 -9.217 -3.289 -3.074 -0.4095 0.8232 0.3932 + 22 H(1) Bbb -0.0004 -0.238 -0.085 -0.079 0.1917 -0.3437 0.9193 + Bcc 0.0177 9.454 3.374 3.154 0.8919 0.4519 -0.0171 + + Baa -0.0053 -2.834 -1.011 -0.945 0.2115 -0.3419 0.9156 + 23 H(1) Bbb -0.0011 -0.610 -0.218 -0.204 -0.5287 0.7479 0.4014 + Bcc 0.0065 3.444 1.229 1.149 0.8220 0.5690 0.0225 + + Baa -0.0119 -6.368 -2.272 -2.124 0.2465 -0.3374 0.9085 + 24 H(1) Bbb -0.0033 -1.735 -0.619 -0.579 0.8238 0.5667 -0.0130 + Bcc 0.0152 8.103 2.891 2.703 -0.5105 0.7517 0.4176 + + Baa -0.0107 -5.707 -2.036 -1.904 -0.0291 0.5251 0.8505 + 25 H(1) Bbb -0.0058 -3.082 -1.100 -1.028 0.9655 -0.2056 0.1600 + Bcc 0.0165 8.789 3.136 2.932 0.2589 0.8258 -0.5010 + + Baa -0.0058 -3.093 -1.104 -1.032 0.0646 0.4510 0.8902 + 26 H(1) Bbb -0.0010 -0.533 -0.190 -0.178 0.0202 0.8913 -0.4530 + Bcc 0.0068 3.626 1.294 1.209 0.9977 -0.0472 -0.0485 + + Baa -0.0022 -1.189 -0.424 -0.397 0.0089 0.0846 0.9964 + 27 H(1) Bbb 0.0003 0.142 0.051 0.047 0.9751 -0.2215 0.0101 + Bcc 0.0020 1.047 0.374 0.349 0.2216 0.9715 -0.0844 + + Baa -0.0012 -0.618 -0.220 -0.206 -0.0288 -0.1549 0.9875 + 28 H(1) Bbb -0.0005 -0.241 -0.086 -0.080 0.2475 0.9560 0.1572 + Bcc 0.0016 0.859 0.306 0.287 0.9685 -0.2489 -0.0108 + + Baa -0.0033 -1.737 -0.620 -0.579 0.1780 0.9725 0.1505 + 29 H(1) Bbb -0.0002 -0.120 -0.043 -0.040 -0.0452 -0.1447 0.9884 + Bcc 0.0035 1.857 0.663 0.620 0.9830 -0.1828 0.0182 + + Baa -0.0012 -0.621 -0.222 -0.207 -0.0622 -0.1475 0.9871 + 30 H(1) Bbb -0.0005 -0.252 -0.090 -0.084 0.1058 0.9825 0.1535 + Bcc 0.0016 0.873 0.311 0.291 0.9924 -0.1140 0.0455 + + Baa -0.0022 -1.191 -0.425 -0.397 -0.0005 0.0771 0.9970 + 31 H(1) Bbb 0.0003 0.178 0.064 0.059 0.9899 -0.1411 0.0114 + Bcc 0.0019 1.013 0.362 0.338 0.1415 0.9870 -0.0763 + + Baa -0.0055 -2.928 -1.045 -0.977 0.0723 0.4767 0.8761 + 32 H(1) Bbb -0.0015 -0.805 -0.287 -0.268 0.3220 0.8202 -0.4729 + Bcc 0.0070 3.733 1.332 1.245 0.9440 -0.3163 0.0942 + + Baa -0.0119 -6.348 -2.265 -2.117 0.1209 0.4788 0.8695 + 33 H(1) Bbb -0.0034 -1.800 -0.642 -0.600 0.9502 -0.3094 0.0383 + Bcc 0.0153 8.148 2.907 2.718 0.2873 0.8216 -0.4924 + + + --------------------------------------------------------------------------------- + + ******************************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: Title: dol-1-pen-5-pen structure from SMILES + + Storage needed: 1362760 in NPA, 1814855 in NBO (1342171571 available) + GSVD: LWork= 180615 too small for GESVD, short by 360710 words or 360710 for optimal perf. + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy + -------------------------------------------- + 1 C 1 S Cor( 1S) 1.99879 + 2 C 1 S Val( 2S) 0.97500 + 3 C 1 S Ryd( 3S) 0.00095 + 4 C 1 S Ryd( 4S) 0.00008 + 5 C 1 S Ryd( 5S) 0.00000 + 6 C 1 px Val( 2p) 0.92923 + 7 C 1 px Ryd( 3p) 0.00260 + 8 C 1 px Ryd( 4p) 0.00009 + 9 C 1 py Val( 2p) 0.92260 + 10 C 1 py Ryd( 3p) 0.00625 + 11 C 1 py Ryd( 4p) 0.00009 + 12 C 1 pz Val( 2p) 0.92798 + 13 C 1 pz Ryd( 3p) 0.00270 + 14 C 1 pz Ryd( 4p) 0.00013 + 15 C 1 dxy Ryd( 3d) 0.00082 + 16 C 1 dxy Ryd( 4d) 0.00005 + 17 C 1 dxz Ryd( 3d) 0.00049 + 18 C 1 dxz Ryd( 4d) 0.00003 + 19 C 1 dyz Ryd( 3d) 0.00023 + 20 C 1 dyz Ryd( 4d) 0.00010 + 21 C 1 dx2y2 Ryd( 3d) 0.00048 + 22 C 1 dx2y2 Ryd( 4d) 0.00010 + 23 C 1 dz2 Ryd( 3d) 0.00034 + 24 C 1 dz2 Ryd( 4d) 0.00010 + 25 C 1 f(0) Ryd( 4f) 0.00014 + 26 C 1 f(C1) Ryd( 4f) 0.00008 + 27 C 1 f(S1) Ryd( 4f) 0.00004 + 28 C 1 f(C2) Ryd( 4f) 0.00013 + 29 C 1 f(S2) Ryd( 4f) 0.00004 + 30 C 1 f(C3) Ryd( 4f) 0.00025 + 31 C 1 f(S3) Ryd( 4f) 0.00020 + + 32 C 2 S Cor( 1S) 1.99902 + 33 C 2 S Val( 2S) 0.93479 + 34 C 2 S Ryd( 3S) 0.00164 + 35 C 2 S Ryd( 4S) 0.00011 + 36 C 2 S Ryd( 5S) 0.00000 + 37 C 2 px Val( 2p) 1.11845 + 38 C 2 px Ryd( 3p) 0.00632 + 39 C 2 px Ryd( 4p) 0.00051 + 40 C 2 py Val( 2p) 1.08318 + 41 C 2 py Ryd( 3p) 0.00394 + 42 C 2 py Ryd( 4p) 0.00041 + 43 C 2 pz Val( 2p) 1.04229 + 44 C 2 pz Ryd( 3p) 0.00127 + 45 C 2 pz Ryd( 4p) 0.00026 + 46 C 2 dxy Ryd( 3d) 0.00151 + 47 C 2 dxy Ryd( 4d) 0.00066 + 48 C 2 dxz Ryd( 3d) 0.00069 + 49 C 2 dxz Ryd( 4d) 0.00021 + 50 C 2 dyz Ryd( 3d) 0.00037 + 51 C 2 dyz Ryd( 4d) 0.00028 + 52 C 2 dx2y2 Ryd( 3d) 0.00127 + 53 C 2 dx2y2 Ryd( 4d) 0.00089 + 54 C 2 dz2 Ryd( 3d) 0.00031 + 55 C 2 dz2 Ryd( 4d) 0.00025 + 56 C 2 f(0) Ryd( 4f) 0.00014 + 57 C 2 f(C1) Ryd( 4f) 0.00008 + 58 C 2 f(S1) Ryd( 4f) 0.00010 + 59 C 2 f(C2) Ryd( 4f) 0.00006 + 60 C 2 f(S2) Ryd( 4f) 0.00006 + 61 C 2 f(C3) Ryd( 4f) 0.00006 + 62 C 2 f(S3) Ryd( 4f) 0.00007 + + 63 C 3 S Cor( 1S) 1.99910 + 64 C 3 S Val( 2S) 0.97491 + 65 C 3 S Ryd( 3S) 0.00169 + 66 C 3 S Ryd( 4S) 0.00015 + 67 C 3 S Ryd( 5S) 0.00000 + 68 C 3 px Val( 2p) 1.12512 + 69 C 3 px Ryd( 3p) 0.00378 + 70 C 3 px Ryd( 4p) 0.00026 + 71 C 3 py Val( 2p) 1.04158 + 72 C 3 py Ryd( 3p) 0.00302 + 73 C 3 py Ryd( 4p) 0.00030 + 74 C 3 pz Val( 2p) 1.01816 + 75 C 3 pz Ryd( 3p) 0.00218 + 76 C 3 pz Ryd( 4p) 0.00054 + 77 C 3 dxy Ryd( 3d) 0.00122 + 78 C 3 dxy Ryd( 4d) 0.00048 + 79 C 3 dxz Ryd( 3d) 0.00055 + 80 C 3 dxz Ryd( 4d) 0.00028 + 81 C 3 dyz Ryd( 3d) 0.00084 + 82 C 3 dyz Ryd( 4d) 0.00014 + 83 C 3 dx2y2 Ryd( 3d) 0.00215 + 84 C 3 dx2y2 Ryd( 4d) 0.00052 + 85 C 3 dz2 Ryd( 3d) 0.00085 + 86 C 3 dz2 Ryd( 4d) 0.00007 + 87 C 3 f(0) Ryd( 4f) 0.00019 + 88 C 3 f(C1) Ryd( 4f) 0.00010 + 89 C 3 f(S1) Ryd( 4f) 0.00022 + 90 C 3 f(C2) Ryd( 4f) 0.00009 + 91 C 3 f(S2) Ryd( 4f) 0.00008 + 92 C 3 f(C3) Ryd( 4f) 0.00006 + 93 C 3 f(S3) Ryd( 4f) 0.00017 + + 94 C 4 S Cor( 1S) 1.99919 + 95 C 4 S Val( 2S) 0.97524 + 96 C 4 S Ryd( 3S) 0.00093 + 97 C 4 S Ryd( 4S) 0.00012 + 98 C 4 S Ryd( 5S) 0.00000 + 99 C 4 px Val( 2p) 1.04885 + 100 C 4 px Ryd( 3p) 0.00366 + 101 C 4 px Ryd( 4p) 0.00027 + 102 C 4 py Val( 2p) 1.14799 + 103 C 4 py Ryd( 3p) 0.00436 + 104 C 4 py Ryd( 4p) 0.00020 + 105 C 4 pz Val( 2p) 1.01722 + 106 C 4 pz Ryd( 3p) 0.00179 + 107 C 4 pz Ryd( 4p) 0.00036 + 108 C 4 dxy Ryd( 3d) 0.00197 + 109 C 4 dxy Ryd( 4d) 0.00037 + 110 C 4 dxz Ryd( 3d) 0.00049 + 111 C 4 dxz Ryd( 4d) 0.00021 + 112 C 4 dyz Ryd( 3d) 0.00058 + 113 C 4 dyz Ryd( 4d) 0.00025 + 114 C 4 dx2y2 Ryd( 3d) 0.00102 + 115 C 4 dx2y2 Ryd( 4d) 0.00068 + 116 C 4 dz2 Ryd( 3d) 0.00058 + 117 C 4 dz2 Ryd( 4d) 0.00010 + 118 C 4 f(0) Ryd( 4f) 0.00021 + 119 C 4 f(C1) Ryd( 4f) 0.00014 + 120 C 4 f(S1) Ryd( 4f) 0.00017 + 121 C 4 f(C2) Ryd( 4f) 0.00010 + 122 C 4 f(S2) Ryd( 4f) 0.00006 + 123 C 4 f(C3) Ryd( 4f) 0.00003 + 124 C 4 f(S3) Ryd( 4f) 0.00009 + + 125 C 5 S Cor( 1S) 1.99920 + 126 C 5 S Val( 2S) 0.97871 + 127 C 5 S Ryd( 3S) 0.00088 + 128 C 5 S Ryd( 4S) 0.00011 + 129 C 5 S Ryd( 5S) 0.00000 + 130 C 5 px Val( 2p) 1.13659 + 131 C 5 px Ryd( 3p) 0.00451 + 132 C 5 px Ryd( 4p) 0.00025 + 133 C 5 py Val( 2p) 1.06242 + 134 C 5 py Ryd( 3p) 0.00396 + 135 C 5 py Ryd( 4p) 0.00032 + 136 C 5 pz Val( 2p) 1.00504 + 137 C 5 pz Ryd( 3p) 0.00236 + 138 C 5 pz Ryd( 4p) 0.00045 + 139 C 5 dxy Ryd( 3d) 0.00119 + 140 C 5 dxy Ryd( 4d) 0.00068 + 141 C 5 dxz Ryd( 3d) 0.00061 + 142 C 5 dxz Ryd( 4d) 0.00018 + 143 C 5 dyz Ryd( 3d) 0.00058 + 144 C 5 dyz Ryd( 4d) 0.00020 + 145 C 5 dx2y2 Ryd( 3d) 0.00152 + 146 C 5 dx2y2 Ryd( 4d) 0.00057 + 147 C 5 dz2 Ryd( 3d) 0.00052 + 148 C 5 dz2 Ryd( 4d) 0.00020 + 149 C 5 f(0) Ryd( 4f) 0.00014 + 150 C 5 f(C1) Ryd( 4f) 0.00016 + 151 C 5 f(S1) Ryd( 4f) 0.00018 + 152 C 5 f(C2) Ryd( 4f) 0.00010 + 153 C 5 f(S2) Ryd( 4f) 0.00007 + 154 C 5 f(C3) Ryd( 4f) 0.00003 + 155 C 5 f(S3) Ryd( 4f) 0.00009 + + 156 C 6 S Cor( 1S) 1.99919 + 157 C 6 S Val( 2S) 0.97565 + 158 C 6 S Ryd( 3S) 0.00093 + 159 C 6 S Ryd( 4S) 0.00008 + 160 C 6 S Ryd( 5S) 0.00000 + 161 C 6 px Val( 2p) 1.12527 + 162 C 6 px Ryd( 3p) 0.00439 + 163 C 6 px Ryd( 4p) 0.00025 + 164 C 6 py Val( 2p) 1.07005 + 165 C 6 py Ryd( 3p) 0.00369 + 166 C 6 py Ryd( 4p) 0.00024 + 167 C 6 pz Val( 2p) 1.01839 + 168 C 6 pz Ryd( 3p) 0.00173 + 169 C 6 pz Ryd( 4p) 0.00037 + 170 C 6 dxy Ryd( 3d) 0.00134 + 171 C 6 dxy Ryd( 4d) 0.00067 + 172 C 6 dxz Ryd( 3d) 0.00043 + 173 C 6 dxz Ryd( 4d) 0.00029 + 174 C 6 dyz Ryd( 3d) 0.00061 + 175 C 6 dyz Ryd( 4d) 0.00021 + 176 C 6 dx2y2 Ryd( 3d) 0.00178 + 177 C 6 dx2y2 Ryd( 4d) 0.00055 + 178 C 6 dz2 Ryd( 3d) 0.00065 + 179 C 6 dz2 Ryd( 4d) 0.00010 + 180 C 6 f(0) Ryd( 4f) 0.00022 + 181 C 6 f(C1) Ryd( 4f) 0.00012 + 182 C 6 f(S1) Ryd( 4f) 0.00016 + 183 C 6 f(C2) Ryd( 4f) 0.00005 + 184 C 6 f(S2) Ryd( 4f) 0.00010 + 185 C 6 f(C3) Ryd( 4f) 0.00006 + 186 C 6 f(S3) Ryd( 4f) 0.00009 + + 187 C 7 S Cor( 1S) 1.99912 + 188 C 7 S Val( 2S) 0.97291 + 189 C 7 S Ryd( 3S) 0.00099 + 190 C 7 S Ryd( 4S) 0.00014 + 191 C 7 S Ryd( 5S) 0.00000 + 192 C 7 px Val( 2p) 1.02790 + 193 C 7 px Ryd( 3p) 0.00370 + 194 C 7 px Ryd( 4p) 0.00023 + 195 C 7 py Val( 2p) 1.14255 + 196 C 7 py Ryd( 3p) 0.00439 + 197 C 7 py Ryd( 4p) 0.00023 + 198 C 7 pz Val( 2p) 1.00288 + 199 C 7 pz Ryd( 3p) 0.00221 + 200 C 7 pz Ryd( 4p) 0.00037 + 201 C 7 dxy Ryd( 3d) 0.00205 + 202 C 7 dxy Ryd( 4d) 0.00041 + 203 C 7 dxz Ryd( 3d) 0.00065 + 204 C 7 dxz Ryd( 4d) 0.00024 + 205 C 7 dyz Ryd( 3d) 0.00053 + 206 C 7 dyz Ryd( 4d) 0.00021 + 207 C 7 dx2y2 Ryd( 3d) 0.00103 + 208 C 7 dx2y2 Ryd( 4d) 0.00068 + 209 C 7 dz2 Ryd( 3d) 0.00075 + 210 C 7 dz2 Ryd( 4d) 0.00007 + 211 C 7 f(0) Ryd( 4f) 0.00024 + 212 C 7 f(C1) Ryd( 4f) 0.00015 + 213 C 7 f(S1) Ryd( 4f) 0.00020 + 214 C 7 f(C2) Ryd( 4f) 0.00009 + 215 C 7 f(S2) Ryd( 4f) 0.00008 + 216 C 7 f(C3) Ryd( 4f) 0.00004 + 217 C 7 f(S3) Ryd( 4f) 0.00012 + + 218 C 8 S Cor( 1S) 1.99901 + 219 C 8 S Val( 2S) 0.93328 + 220 C 8 S Ryd( 3S) 0.00164 + 221 C 8 S Ryd( 4S) 0.00011 + 222 C 8 S Ryd( 5S) 0.00000 + 223 C 8 px Val( 2p) 1.12328 + 224 C 8 px Ryd( 3p) 0.00662 + 225 C 8 px Ryd( 4p) 0.00051 + 226 C 8 py Val( 2p) 1.07638 + 227 C 8 py Ryd( 3p) 0.00316 + 228 C 8 py Ryd( 4p) 0.00033 + 229 C 8 pz Val( 2p) 1.04957 + 230 C 8 pz Ryd( 3p) 0.00146 + 231 C 8 pz Ryd( 4p) 0.00028 + 232 C 8 dxy Ryd( 3d) 0.00124 + 233 C 8 dxy Ryd( 4d) 0.00065 + 234 C 8 dxz Ryd( 3d) 0.00083 + 235 C 8 dxz Ryd( 4d) 0.00023 + 236 C 8 dyz Ryd( 3d) 0.00038 + 237 C 8 dyz Ryd( 4d) 0.00024 + 238 C 8 dx2y2 Ryd( 3d) 0.00133 + 239 C 8 dx2y2 Ryd( 4d) 0.00083 + 240 C 8 dz2 Ryd( 3d) 0.00032 + 241 C 8 dz2 Ryd( 4d) 0.00027 + 242 C 8 f(0) Ryd( 4f) 0.00011 + 243 C 8 f(C1) Ryd( 4f) 0.00006 + 244 C 8 f(S1) Ryd( 4f) 0.00010 + 245 C 8 f(C2) Ryd( 4f) 0.00009 + 246 C 8 f(S2) Ryd( 4f) 0.00005 + 247 C 8 f(C3) Ryd( 4f) 0.00006 + 248 C 8 f(S3) Ryd( 4f) 0.00005 + + 249 C 9 S Cor( 1S) 1.99911 + 250 C 9 S Val( 2S) 0.97153 + 251 C 9 S Ryd( 3S) 0.00150 + 252 C 9 S Ryd( 4S) 0.00013 + 253 C 9 S Ryd( 5S) 0.00000 + 254 C 9 px Val( 2p) 1.09359 + 255 C 9 px Ryd( 3p) 0.00317 + 256 C 9 px Ryd( 4p) 0.00020 + 257 C 9 py Val( 2p) 1.06539 + 258 C 9 py Ryd( 3p) 0.00315 + 259 C 9 py Ryd( 4p) 0.00037 + 260 C 9 pz Val( 2p) 1.02372 + 261 C 9 pz Ryd( 3p) 0.00232 + 262 C 9 pz Ryd( 4p) 0.00053 + 263 C 9 dxy Ryd( 3d) 0.00107 + 264 C 9 dxy Ryd( 4d) 0.00047 + 265 C 9 dxz Ryd( 3d) 0.00064 + 266 C 9 dxz Ryd( 4d) 0.00024 + 267 C 9 dyz Ryd( 3d) 0.00113 + 268 C 9 dyz Ryd( 4d) 0.00009 + 269 C 9 dx2y2 Ryd( 3d) 0.00196 + 270 C 9 dx2y2 Ryd( 4d) 0.00020 + 271 C 9 dz2 Ryd( 3d) 0.00057 + 272 C 9 dz2 Ryd( 4d) 0.00006 + 273 C 9 f(0) Ryd( 4f) 0.00015 + 274 C 9 f(C1) Ryd( 4f) 0.00006 + 275 C 9 f(S1) Ryd( 4f) 0.00024 + 276 C 9 f(C2) Ryd( 4f) 0.00011 + 277 C 9 f(S2) Ryd( 4f) 0.00012 + 278 C 9 f(C3) Ryd( 4f) 0.00010 + 279 C 9 f(S3) Ryd( 4f) 0.00006 + + 280 C 10 S Cor( 1S) 1.99910 + 281 C 10 S Val( 2S) 0.96579 + 282 C 10 S Ryd( 3S) 0.00104 + 283 C 10 S Ryd( 4S) 0.00015 + 284 C 10 S Ryd( 5S) 0.00000 + 285 C 10 px Val( 2p) 1.06475 + 286 C 10 px Ryd( 3p) 0.00273 + 287 C 10 px Ryd( 4p) 0.00015 + 288 C 10 py Val( 2p) 1.11378 + 289 C 10 py Ryd( 3p) 0.00348 + 290 C 10 py Ryd( 4p) 0.00041 + 291 C 10 pz Val( 2p) 1.03252 + 292 C 10 pz Ryd( 3p) 0.00185 + 293 C 10 pz Ryd( 4p) 0.00057 + 294 C 10 dxy Ryd( 3d) 0.00195 + 295 C 10 dxy Ryd( 4d) 0.00033 + 296 C 10 dxz Ryd( 3d) 0.00075 + 297 C 10 dxz Ryd( 4d) 0.00021 + 298 C 10 dyz Ryd( 3d) 0.00095 + 299 C 10 dyz Ryd( 4d) 0.00014 + 300 C 10 dx2y2 Ryd( 3d) 0.00102 + 301 C 10 dx2y2 Ryd( 4d) 0.00041 + 302 C 10 dz2 Ryd( 3d) 0.00062 + 303 C 10 dz2 Ryd( 4d) 0.00005 + 304 C 10 f(0) Ryd( 4f) 0.00014 + 305 C 10 f(C1) Ryd( 4f) 0.00009 + 306 C 10 f(S1) Ryd( 4f) 0.00021 + 307 C 10 f(C2) Ryd( 4f) 0.00011 + 308 C 10 f(S2) Ryd( 4f) 0.00010 + 309 C 10 f(C3) Ryd( 4f) 0.00009 + 310 C 10 f(S3) Ryd( 4f) 0.00007 + + 311 C 11 S Cor( 1S) 1.99907 + 312 C 11 S Val( 2S) 0.90943 + 313 C 11 S Ryd( 3S) 0.00066 + 314 C 11 S Ryd( 4S) 0.00013 + 315 C 11 S Ryd( 5S) 0.00000 + 316 C 11 px Val( 2p) 1.04388 + 317 C 11 px Ryd( 3p) 0.00592 + 318 C 11 px Ryd( 4p) 0.00043 + 319 C 11 py Val( 2p) 1.05160 + 320 C 11 py Ryd( 3p) 0.00457 + 321 C 11 py Ryd( 4p) 0.00034 + 322 C 11 pz Val( 2p) 1.01445 + 323 C 11 pz Ryd( 3p) 0.00168 + 324 C 11 pz Ryd( 4p) 0.00021 + 325 C 11 dxy Ryd( 3d) 0.00106 + 326 C 11 dxy Ryd( 4d) 0.00060 + 327 C 11 dxz Ryd( 3d) 0.00055 + 328 C 11 dxz Ryd( 4d) 0.00024 + 329 C 11 dyz Ryd( 3d) 0.00042 + 330 C 11 dyz Ryd( 4d) 0.00026 + 331 C 11 dx2y2 Ryd( 3d) 0.00096 + 332 C 11 dx2y2 Ryd( 4d) 0.00065 + 333 C 11 dz2 Ryd( 4d) 0.00029 + 334 C 11 dz2 Ryd( 3d) 0.00033 + 335 C 11 f(0) Ryd( 4f) 0.00006 + 336 C 11 f(C1) Ryd( 4f) 0.00006 + 337 C 11 f(S1) Ryd( 4f) 0.00009 + 338 C 11 f(C2) Ryd( 4f) 0.00004 + 339 C 11 f(S2) Ryd( 4f) 0.00005 + 340 C 11 f(C3) Ryd( 4f) 0.00009 + 341 C 11 f(S3) Ryd( 4f) 0.00005 + + 342 C 12 S Cor( 1S) 1.99906 + 343 C 12 S Val( 2S) 0.90891 + 344 C 12 S Ryd( 3S) 0.00063 + 345 C 12 S Ryd( 4S) 0.00013 + 346 C 12 S Ryd( 5S) 0.00000 + 347 C 12 px Val( 2p) 1.04794 + 348 C 12 px Ryd( 3p) 0.00620 + 349 C 12 px Ryd( 4p) 0.00042 + 350 C 12 py Val( 2p) 1.07384 + 351 C 12 py Ryd( 3p) 0.00405 + 352 C 12 py Ryd( 4p) 0.00048 + 353 C 12 pz Val( 2p) 1.00022 + 354 C 12 pz Ryd( 3p) 0.00187 + 355 C 12 pz Ryd( 4p) 0.00011 + 356 C 12 dxy Ryd( 3d) 0.00091 + 357 C 12 dxy Ryd( 4d) 0.00059 + 358 C 12 dxz Ryd( 3d) 0.00048 + 359 C 12 dxz Ryd( 4d) 0.00016 + 360 C 12 dyz Ryd( 4d) 0.00008 + 361 C 12 dyz Ryd( 3d) 0.00039 + 362 C 12 dx2y2 Ryd( 3d) 0.00118 + 363 C 12 dx2y2 Ryd( 4d) 0.00078 + 364 C 12 dz2 Ryd( 3d) 0.00043 + 365 C 12 dz2 Ryd( 4d) 0.00013 + 366 C 12 f(0) Ryd( 4f) 0.00014 + 367 C 12 f(C1) Ryd( 4f) 0.00010 + 368 C 12 f(S1) Ryd( 4f) 0.00006 + 369 C 12 f(C2) Ryd( 4f) 0.00002 + 370 C 12 f(S2) Ryd( 4f) 0.00002 + 371 C 12 f(C3) Ryd( 4f) 0.00010 + 372 C 12 f(S3) Ryd( 4f) 0.00006 + + 373 C 13 S Cor( 1S) 1.99910 + 374 C 13 S Val( 2S) 0.96755 + 375 C 13 S Ryd( 3S) 0.00108 + 376 C 13 S Ryd( 4S) 0.00013 + 377 C 13 S Ryd( 5S) 0.00000 + 378 C 13 px Val( 2p) 1.06027 + 379 C 13 px Ryd( 3p) 0.00283 + 380 C 13 px Ryd( 4p) 0.00014 + 381 C 13 py Val( 2p) 1.14429 + 382 C 13 py Ryd( 3p) 0.00426 + 383 C 13 py Ryd( 4p) 0.00037 + 384 C 13 pz Val( 2p) 1.00196 + 385 C 13 pz Ryd( 3p) 0.00152 + 386 C 13 pz Ryd( 4p) 0.00062 + 387 C 13 dxy Ryd( 3d) 0.00238 + 388 C 13 dxy Ryd( 4d) 0.00065 + 389 C 13 dxz Ryd( 4d) 0.00018 + 390 C 13 dxz Ryd( 3d) 0.00025 + 391 C 13 dyz Ryd( 3d) 0.00039 + 392 C 13 dyz Ryd( 4d) 0.00010 + 393 C 13 dx2y2 Ryd( 3d) 0.00123 + 394 C 13 dx2y2 Ryd( 4d) 0.00050 + 395 C 13 dz2 Ryd( 3d) 0.00114 + 396 C 13 dz2 Ryd( 4d) 0.00003 + 397 C 13 f(0) Ryd( 4f) 0.00030 + 398 C 13 f(C1) Ryd( 4f) 0.00012 + 399 C 13 f(S1) Ryd( 4f) 0.00017 + 400 C 13 f(C2) Ryd( 4f) 0.00002 + 401 C 13 f(S2) Ryd( 4f) 0.00003 + 402 C 13 f(C3) Ryd( 4f) 0.00014 + 403 C 13 f(S3) Ryd( 4f) 0.00006 + + 404 C 14 S Cor( 1S) 1.99919 + 405 C 14 S Val( 2S) 0.97357 + 406 C 14 S Ryd( 3S) 0.00084 + 407 C 14 S Ryd( 4S) 0.00008 + 408 C 14 S Ryd( 5S) 0.00000 + 409 C 14 px Val( 2p) 1.09558 + 410 C 14 px Ryd( 3p) 0.00404 + 411 C 14 px Ryd( 4p) 0.00024 + 412 C 14 py Val( 2p) 1.11541 + 413 C 14 py Ryd( 3p) 0.00451 + 414 C 14 py Ryd( 4p) 0.00018 + 415 C 14 pz Val( 2p) 0.99654 + 416 C 14 pz Ryd( 3p) 0.00141 + 417 C 14 pz Ryd( 4p) 0.00040 + 418 C 14 dxy Ryd( 3d) 0.00109 + 419 C 14 dxy Ryd( 4d) 0.00069 + 420 C 14 dxz Ryd( 3d) 0.00023 + 421 C 14 dxz Ryd( 4d) 0.00020 + 422 C 14 dyz Ryd( 3d) 0.00023 + 423 C 14 dyz Ryd( 4d) 0.00016 + 424 C 14 dx2y2 Ryd( 3d) 0.00227 + 425 C 14 dx2y2 Ryd( 4d) 0.00046 + 426 C 14 dz2 Ryd( 3d) 0.00079 + 427 C 14 dz2 Ryd( 4d) 0.00008 + 428 C 14 f(0) Ryd( 4f) 0.00027 + 429 C 14 f(C1) Ryd( 4f) 0.00017 + 430 C 14 f(S1) Ryd( 4f) 0.00019 + 431 C 14 f(C2) Ryd( 4f) 0.00001 + 432 C 14 f(S2) Ryd( 4f) 0.00002 + 433 C 14 f(C3) Ryd( 4f) 0.00009 + 434 C 14 f(S3) Ryd( 4f) 0.00005 + + 435 C 15 S Cor( 1S) 1.99918 + 436 C 15 S Val( 2S) 0.97592 + 437 C 15 S Ryd( 3S) 0.00088 + 438 C 15 S Ryd( 4S) 0.00010 + 439 C 15 S Ryd( 5S) 0.00000 + 440 C 15 px Val( 2p) 1.16280 + 441 C 15 px Ryd( 3p) 0.00478 + 442 C 15 px Ryd( 4p) 0.00020 + 443 C 15 py Val( 2p) 1.04956 + 444 C 15 py Ryd( 3p) 0.00395 + 445 C 15 py Ryd( 4p) 0.00032 + 446 C 15 pz Val( 2p) 1.00094 + 447 C 15 pz Ryd( 3p) 0.00176 + 448 C 15 pz Ryd( 4p) 0.00048 + 449 C 15 dxy Ryd( 3d) 0.00190 + 450 C 15 dxy Ryd( 4d) 0.00058 + 451 C 15 dxz Ryd( 3d) 0.00033 + 452 C 15 dxz Ryd( 4d) 0.00012 + 453 C 15 dyz Ryd( 4d) 0.00012 + 454 C 15 dyz Ryd( 3d) 0.00024 + 455 C 15 dx2y2 Ryd( 3d) 0.00114 + 456 C 15 dx2y2 Ryd( 4d) 0.00078 + 457 C 15 dz2 Ryd( 3d) 0.00085 + 458 C 15 dz2 Ryd( 4d) 0.00009 + 459 C 15 f(0) Ryd( 4f) 0.00024 + 460 C 15 f(C1) Ryd( 4f) 0.00022 + 461 C 15 f(S1) Ryd( 4f) 0.00013 + 462 C 15 f(C2) Ryd( 4f) 0.00001 + 463 C 15 f(S2) Ryd( 4f) 0.00001 + 464 C 15 f(C3) Ryd( 4f) 0.00008 + 465 C 15 f(S3) Ryd( 4f) 0.00005 + + 466 C 16 S Cor( 1S) 1.99919 + 467 C 16 S Val( 2S) 0.97352 + 468 C 16 S Ryd( 3S) 0.00084 + 469 C 16 S Ryd( 4S) 0.00008 + 470 C 16 S Ryd( 5S) 0.00000 + 471 C 16 px Val( 2p) 1.05985 + 472 C 16 px Ryd( 3p) 0.00381 + 473 C 16 px Ryd( 4p) 0.00025 + 474 C 16 py Val( 2p) 1.15181 + 475 C 16 py Ryd( 3p) 0.00475 + 476 C 16 py Ryd( 4p) 0.00017 + 477 C 16 pz Val( 2p) 0.99612 + 478 C 16 pz Ryd( 3p) 0.00141 + 479 C 16 pz Ryd( 4p) 0.00040 + 480 C 16 dxy Ryd( 3d) 0.00165 + 481 C 16 dxy Ryd( 4d) 0.00042 + 482 C 16 dxz Ryd( 4d) 0.00017 + 483 C 16 dxz Ryd( 3d) 0.00021 + 484 C 16 dyz Ryd( 3d) 0.00031 + 485 C 16 dyz Ryd( 4d) 0.00014 + 486 C 16 dx2y2 Ryd( 3d) 0.00171 + 487 C 16 dx2y2 Ryd( 4d) 0.00074 + 488 C 16 dz2 Ryd( 3d) 0.00078 + 489 C 16 dz2 Ryd( 4d) 0.00008 + 490 C 16 f(0) Ryd( 4f) 0.00026 + 491 C 16 f(C1) Ryd( 4f) 0.00015 + 492 C 16 f(S1) Ryd( 4f) 0.00021 + 493 C 16 f(C2) Ryd( 4f) 0.00002 + 494 C 16 f(S2) Ryd( 4f) 0.00001 + 495 C 16 f(C3) Ryd( 4f) 0.00008 + 496 C 16 f(S3) Ryd( 4f) 0.00005 + + 497 C 17 S Cor( 1S) 1.99910 + 498 C 17 S Val( 2S) 0.96747 + 499 C 17 S Ryd( 3S) 0.00109 + 500 C 17 S Ryd( 4S) 0.00014 + 501 C 17 S Ryd( 5S) 0.00000 + 502 C 17 px Val( 2p) 1.09984 + 503 C 17 px Ryd( 3p) 0.00331 + 504 C 17 px Ryd( 4p) 0.00017 + 505 C 17 py Val( 2p) 1.10414 + 506 C 17 py Ryd( 3p) 0.00377 + 507 C 17 py Ryd( 4p) 0.00032 + 508 C 17 pz Val( 2p) 1.00285 + 509 C 17 pz Ryd( 3p) 0.00149 + 510 C 17 pz Ryd( 4p) 0.00058 + 511 C 17 dxy Ryd( 3d) 0.00137 + 512 C 17 dxy Ryd( 4d) 0.00075 + 513 C 17 dxz Ryd( 4d) 0.00022 + 514 C 17 dxz Ryd( 3d) 0.00023 + 515 C 17 dyz Ryd( 3d) 0.00035 + 516 C 17 dyz Ryd( 4d) 0.00012 + 517 C 17 dx2y2 Ryd( 3d) 0.00224 + 518 C 17 dx2y2 Ryd( 4d) 0.00041 + 519 C 17 dz2 Ryd( 3d) 0.00115 + 520 C 17 dz2 Ryd( 4d) 0.00003 + 521 C 17 f(0) Ryd( 4f) 0.00029 + 522 C 17 f(C1) Ryd( 4f) 0.00011 + 523 C 17 f(S1) Ryd( 4f) 0.00018 + 524 C 17 f(C2) Ryd( 4f) 0.00001 + 525 C 17 f(S2) Ryd( 4f) 0.00004 + 526 C 17 f(C3) Ryd( 4f) 0.00013 + 527 C 17 f(S3) Ryd( 4f) 0.00008 + + 528 C 18 S Cor( 1S) 1.99911 + 529 C 18 S Val( 2S) 0.96677 + 530 C 18 S Ryd( 3S) 0.00093 + 531 C 18 S Ryd( 4S) 0.00012 + 532 C 18 S Ryd( 5S) 0.00000 + 533 C 18 px Val( 2p) 1.10247 + 534 C 18 px Ryd( 3p) 0.00342 + 535 C 18 px Ryd( 4p) 0.00018 + 536 C 18 py Val( 2p) 1.07746 + 537 C 18 py Ryd( 3p) 0.00326 + 538 C 18 py Ryd( 4p) 0.00028 + 539 C 18 pz Val( 2p) 1.02956 + 540 C 18 pz Ryd( 3p) 0.00183 + 541 C 18 pz Ryd( 4p) 0.00038 + 542 C 18 dxy Ryd( 3d) 0.00105 + 543 C 18 dxy Ryd( 4d) 0.00062 + 544 C 18 dxz Ryd( 3d) 0.00055 + 545 C 18 dxz Ryd( 4d) 0.00033 + 546 C 18 dyz Ryd( 3d) 0.00101 + 547 C 18 dyz Ryd( 4d) 0.00014 + 548 C 18 dx2y2 Ryd( 3d) 0.00202 + 549 C 18 dx2y2 Ryd( 4d) 0.00038 + 550 C 18 dz2 Ryd( 3d) 0.00074 + 551 C 18 dz2 Ryd( 4d) 0.00007 + 552 C 18 f(0) Ryd( 4f) 0.00022 + 553 C 18 f(C1) Ryd( 4f) 0.00009 + 554 C 18 f(S1) Ryd( 4f) 0.00025 + 555 C 18 f(C2) Ryd( 4f) 0.00010 + 556 C 18 f(S2) Ryd( 4f) 0.00012 + 557 C 18 f(C3) Ryd( 4f) 0.00011 + 558 C 18 f(S3) Ryd( 4f) 0.00005 + + 559 C 19 S Cor( 1S) 1.99913 + 560 C 19 S Val( 2S) 0.96946 + 561 C 19 S Ryd( 3S) 0.00087 + 562 C 19 S Ryd( 4S) 0.00011 + 563 C 19 S Ryd( 5S) 0.00000 + 564 C 19 px Val( 2p) 1.04978 + 565 C 19 px Ryd( 3p) 0.00407 + 566 C 19 px Ryd( 4p) 0.00022 + 567 C 19 py Val( 2p) 1.10707 + 568 C 19 py Ryd( 3p) 0.00375 + 569 C 19 py Ryd( 4p) 0.00024 + 570 C 19 pz Val( 2p) 1.01419 + 571 C 19 pz Ryd( 3p) 0.00239 + 572 C 19 pz Ryd( 4p) 0.00038 + 573 C 19 dxy Ryd( 3d) 0.00173 + 574 C 19 dxy Ryd( 4d) 0.00053 + 575 C 19 dxz Ryd( 3d) 0.00073 + 576 C 19 dxz Ryd( 4d) 0.00029 + 577 C 19 dyz Ryd( 3d) 0.00074 + 578 C 19 dyz Ryd( 4d) 0.00018 + 579 C 19 dx2y2 Ryd( 3d) 0.00118 + 580 C 19 dx2y2 Ryd( 4d) 0.00038 + 581 C 19 dz2 Ryd( 3d) 0.00065 + 582 C 19 dz2 Ryd( 4d) 0.00007 + 583 C 19 f(0) Ryd( 4f) 0.00024 + 584 C 19 f(C1) Ryd( 4f) 0.00009 + 585 C 19 f(S1) Ryd( 4f) 0.00022 + 586 C 19 f(C2) Ryd( 4f) 0.00012 + 587 C 19 f(S2) Ryd( 4f) 0.00009 + 588 C 19 f(C3) Ryd( 4f) 0.00009 + 589 C 19 f(S3) Ryd( 4f) 0.00007 + + 590 H 20 S Val( 1S) 0.78935 + 591 H 20 S Ryd( 2S) 0.00139 + 592 H 20 S Ryd( 3S) 0.00020 + 593 H 20 px Ryd( 2p) 0.00021 + 594 H 20 py Ryd( 2p) 0.00018 + 595 H 20 pz Ryd( 2p) 0.00018 + + 596 H 21 S Val( 1S) 0.78876 + 597 H 21 S Ryd( 2S) 0.00046 + 598 H 21 S Ryd( 3S) 0.00018 + 599 H 21 px Ryd( 2p) 0.00009 + 600 H 21 py Ryd( 2p) 0.00042 + 601 H 21 pz Ryd( 2p) 0.00015 + + 602 H 22 S Val( 1S) 0.79088 + 603 H 22 S Ryd( 2S) 0.00035 + 604 H 22 S Ryd( 3S) 0.00017 + 605 H 22 px Ryd( 2p) 0.00039 + 606 H 22 py Ryd( 2p) 0.00016 + 607 H 22 pz Ryd( 2p) 0.00011 + + 608 H 23 S Val( 1S) 0.78877 + 609 H 23 S Ryd( 2S) 0.00033 + 610 H 23 S Ryd( 3S) 0.00019 + 611 H 23 px Ryd( 2p) 0.00033 + 612 H 23 py Ryd( 2p) 0.00018 + 613 H 23 pz Ryd( 2p) 0.00016 + + 614 H 24 S Val( 1S) 0.78703 + 615 H 24 S Ryd( 2S) 0.00051 + 616 H 24 S Ryd( 3S) 0.00017 + 617 H 24 px Ryd( 2p) 0.00013 + 618 H 24 py Ryd( 2p) 0.00044 + 619 H 24 pz Ryd( 2p) 0.00018 + + 620 H 25 S Val( 1S) 0.78862 + 621 H 25 S Ryd( 2S) 0.00129 + 622 H 25 S Ryd( 3S) 0.00018 + 623 H 25 px Ryd( 2p) 0.00017 + 624 H 25 py Ryd( 2p) 0.00019 + 625 H 25 pz Ryd( 2p) 0.00017 + + 626 H 26 S Val( 1S) 0.78913 + 627 H 26 S Ryd( 2S) 0.00095 + 628 H 26 S Ryd( 3S) 0.00019 + 629 H 26 px Ryd( 2p) 0.00014 + 630 H 26 py Ryd( 2p) 0.00021 + 631 H 26 pz Ryd( 2p) 0.00017 + + 632 H 27 S Val( 1S) 0.79171 + 633 H 27 S Ryd( 2S) 0.00108 + 634 H 27 S Ryd( 3S) 0.00019 + 635 H 27 px Ryd( 2p) 0.00014 + 636 H 27 py Ryd( 2p) 0.00027 + 637 H 27 pz Ryd( 2p) 0.00014 + + 638 H 28 S Val( 1S) 0.79021 + 639 H 28 S Ryd( 2S) 0.00036 + 640 H 28 S Ryd( 3S) 0.00019 + 641 H 28 px Ryd( 2p) 0.00024 + 642 H 28 py Ryd( 2p) 0.00030 + 643 H 28 pz Ryd( 2p) 0.00011 + + 644 H 29 S Val( 1S) 0.79027 + 645 H 29 S Ryd( 2S) 0.00037 + 646 H 29 S Ryd( 3S) 0.00018 + 647 H 29 px Ryd( 2p) 0.00046 + 648 H 29 py Ryd( 2p) 0.00009 + 649 H 29 pz Ryd( 2p) 0.00011 + + 650 H 30 S Val( 1S) 0.79033 + 651 H 30 S Ryd( 2S) 0.00036 + 652 H 30 S Ryd( 3S) 0.00019 + 653 H 30 px Ryd( 2p) 0.00013 + 654 H 30 py Ryd( 2p) 0.00041 + 655 H 30 pz Ryd( 2p) 0.00011 + + 656 H 31 S Val( 1S) 0.79211 + 657 H 31 S Ryd( 2S) 0.00092 + 658 H 31 S Ryd( 3S) 0.00020 + 659 H 31 px Ryd( 2p) 0.00018 + 660 H 31 py Ryd( 2p) 0.00023 + 661 H 31 pz Ryd( 2p) 0.00014 + + 662 H 32 S Val( 1S) 0.78751 + 663 H 32 S Ryd( 2S) 0.00049 + 664 H 32 S Ryd( 3S) 0.00015 + 665 H 32 px Ryd( 2p) 0.00027 + 666 H 32 py Ryd( 2p) 0.00024 + 667 H 32 pz Ryd( 2p) 0.00020 + + 668 H 33 S Val( 1S) 0.78643 + 669 H 33 S Ryd( 2S) 0.00045 + 670 H 33 S Ryd( 3S) 0.00017 + 671 H 33 px Ryd( 2p) 0.00016 + 672 H 33 py Ryd( 2p) 0.00035 + 673 H 33 pz Ryd( 2p) 0.00020 + + WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 0.22988 1.99879 3.75481 0.01652 5.77012 + C 2 -0.19919 1.99902 4.17871 0.02147 6.19919 + C 3 -0.17879 1.99910 4.15977 0.01991 6.17879 + C 4 -0.20723 1.99919 4.18930 0.01875 6.20723 + C 5 -0.20181 1.99920 4.18276 0.01985 6.20181 + C 6 -0.20767 1.99919 4.18937 0.01911 6.20767 + C 7 -0.16519 1.99912 4.14623 0.01983 6.16519 + C 8 -0.20246 1.99901 4.18250 0.02094 6.20246 + C 9 -0.17197 1.99911 4.15423 0.01863 6.17197 + C 10 -0.19357 1.99910 4.17684 0.01763 6.19357 + C 11 -0.03820 1.99907 4.01937 0.01977 6.03820 + C 12 -0.04949 1.99906 4.03091 0.01952 6.04949 + C 13 -0.19186 1.99910 4.17408 0.01868 6.19186 + C 14 -0.19898 1.99919 4.18109 0.01870 6.19898 + C 15 -0.20782 1.99918 4.18922 0.01941 6.20782 + C 16 -0.19920 1.99919 4.18131 0.01870 6.19920 + C 17 -0.19196 1.99910 4.17430 0.01857 6.19196 + C 18 -0.19360 1.99911 4.17626 0.01823 6.19360 + C 19 -0.15909 1.99913 4.14050 0.01946 6.15909 + H 20 0.20850 0.00000 0.78935 0.00215 0.79150 + H 21 0.20993 0.00000 0.78876 0.00130 0.79007 + H 22 0.20793 0.00000 0.79088 0.00119 0.79207 + H 23 0.21005 0.00000 0.78877 0.00118 0.78995 + H 24 0.21155 0.00000 0.78703 0.00143 0.78845 + H 25 0.20937 0.00000 0.78862 0.00201 0.79063 + H 26 0.20921 0.00000 0.78913 0.00166 0.79079 + H 27 0.20647 0.00000 0.79171 0.00182 0.79353 + H 28 0.20859 0.00000 0.79021 0.00120 0.79141 + H 29 0.20852 0.00000 0.79027 0.00121 0.79148 + H 30 0.20847 0.00000 0.79033 0.00120 0.79153 + H 31 0.20622 0.00000 0.79211 0.00167 0.79378 + H 32 0.21113 0.00000 0.78751 0.00136 0.78887 + H 33 0.21225 0.00000 0.78643 0.00132 0.78775 + ======================================================================= + * Total * 0.00000 37.98296 89.63268 0.38436 128.00000 + + Natural Population + -------------------------------------------------------- + Core 37.98296 ( 99.9552% of 38) + Valence 89.63268 ( 99.5919% of 90) + Natural Minimal Basis 127.61564 ( 99.6997% of 128) + Natural Rydberg Basis 0.38436 ( 0.3003% of 128) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.97)2p( 2.78)3p( 0.01) + C 2 [core]2S( 0.93)2p( 3.24)3p( 0.01) + C 3 [core]2S( 0.97)2p( 3.18)3p( 0.01)3d( 0.01) + C 4 [core]2S( 0.98)2p( 3.21)3p( 0.01) + C 5 [core]2S( 0.98)2p( 3.20)3p( 0.01) + C 6 [core]2S( 0.98)2p( 3.21)3p( 0.01) + C 7 [core]2S( 0.97)2p( 3.17)3p( 0.01)3d( 0.01) + C 8 [core]2S( 0.93)2p( 3.25)3p( 0.01) + C 9 [core]2S( 0.97)2p( 3.18)3p( 0.01)3d( 0.01) + C 10 [core]2S( 0.97)2p( 3.21)3p( 0.01)3d( 0.01) + C 11 [core]2S( 0.91)2p( 3.11)3p( 0.01) + C 12 [core]2S( 0.91)2p( 3.12)3p( 0.01) + C 13 [core]2S( 0.97)2p( 3.21)3p( 0.01)3d( 0.01) + C 14 [core]2S( 0.97)2p( 3.21)3p( 0.01) + C 15 [core]2S( 0.98)2p( 3.21)3p( 0.01) + C 16 [core]2S( 0.97)2p( 3.21)3p( 0.01) + C 17 [core]2S( 0.97)2p( 3.21)3p( 0.01)3d( 0.01) + C 18 [core]2S( 0.97)2p( 3.21)3p( 0.01)3d( 0.01) + C 19 [core]2S( 0.97)2p( 3.17)3p( 0.01)3d( 0.01) + H 20 1S( 0.79) + H 21 1S( 0.79) + H 22 1S( 0.79) + H 23 1S( 0.79) + H 24 1S( 0.79) + H 25 1S( 0.79) + H 26 1S( 0.79) + H 27 1S( 0.79) + H 28 1S( 0.79) + H 29 1S( 0.79) + H 30 1S( 0.79) + H 31 1S( 0.79) + H 32 1S( 0.79) + H 33 1S( 0.79) + + + *************************************************** + ******* Alpha spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 C 1 S Cor( 1S) 0.99960 -10.06168 + 2 C 1 S Val( 2S) 0.55152 -0.26155 + 3 C 1 S Ryd( 4S) 0.00080 1.61343 + 4 C 1 S Ryd( 3S) 0.00004 1.35399 + 5 C 1 S Ryd( 5S) 0.00000 20.96877 + 6 C 1 px Val( 2p) 0.48157 0.02726 + 7 C 1 px Ryd( 3p) 0.00130 0.99483 + 8 C 1 px Ryd( 4p) 0.00005 3.13265 + 9 C 1 py Val( 2p) 0.80919 -0.15752 + 10 C 1 py Ryd( 3p) 0.00447 0.62535 + 11 C 1 py Ryd( 4p) 0.00004 2.33869 + 12 C 1 pz Val( 2p) 0.72062 -0.15509 + 13 C 1 pz Ryd( 3p) 0.00192 0.58206 + 14 C 1 pz Ryd( 4p) 0.00009 1.63910 + 15 C 1 dxy Ryd( 4d) 0.00037 3.40913 + 16 C 1 dxy Ryd( 3d) 0.00003 3.02381 + 17 C 1 dxz Ryd( 4d) 0.00025 2.98193 + 18 C 1 dxz Ryd( 3d) 0.00002 2.78034 + 19 C 1 dyz Ryd( 4d) 0.00008 2.61840 + 20 C 1 dyz Ryd( 3d) 0.00005 2.30331 + 21 C 1 dx2y2 Ryd( 4d) 0.00018 3.44618 + 22 C 1 dx2y2 Ryd( 3d) 0.00004 3.38619 + 23 C 1 dz2 Ryd( 4d) 0.00020 3.01020 + 24 C 1 dz2 Ryd( 3d) 0.00004 2.69930 + 25 C 1 f(0) Ryd( 4f) 0.00010 3.14943 + 26 C 1 f(C1) Ryd( 4f) 0.00003 3.73107 + 27 C 1 f(S1) Ryd( 4f) 0.00003 2.94675 + 28 C 1 f(C2) Ryd( 4f) 0.00007 3.44570 + 29 C 1 f(S2) Ryd( 4f) 0.00002 3.42346 + 30 C 1 f(C3) Ryd( 4f) 0.00009 3.99999 + 31 C 1 f(S3) Ryd( 4f) 0.00011 4.09444 + + 32 C 2 S Cor( 1S) 0.99952 -10.03823 + 33 C 2 S Val( 2S) 0.46157 -0.19764 + 34 C 2 S Ryd( 4S) 0.00102 1.48390 + 35 C 2 S Ryd( 3S) 0.00006 1.39386 + 36 C 2 S Ryd( 5S) 0.00000 21.29331 + 37 C 2 px Val( 2p) 0.55027 -0.09094 + 38 C 2 px Ryd( 3p) 0.00364 1.14115 + 39 C 2 px Ryd( 4p) 0.00029 1.63905 + 40 C 2 py Val( 2p) 0.52783 -0.07858 + 41 C 2 py Ryd( 3p) 0.00197 1.07843 + 42 C 2 py Ryd( 4p) 0.00022 1.46405 + 43 C 2 pz Val( 2p) 0.48005 -0.10101 + 44 C 2 pz Ryd( 3p) 0.00080 0.78717 + 45 C 2 pz Ryd( 4p) 0.00018 1.27388 + 46 C 2 dxy Ryd( 3d) 0.00069 1.85099 + 47 C 2 dxy Ryd( 4d) 0.00034 3.68193 + 48 C 2 dxz Ryd( 3d) 0.00044 1.32832 + 49 C 2 dxz Ryd( 4d) 0.00015 3.21599 + 50 C 2 dyz Ryd( 3d) 0.00021 1.42825 + 51 C 2 dyz Ryd( 4d) 0.00016 3.27133 + 52 C 2 dx2y2 Ryd( 3d) 0.00066 1.67608 + 53 C 2 dx2y2 Ryd( 4d) 0.00059 3.62625 + 54 C 2 dz2 Ryd( 3d) 0.00016 1.50826 + 55 C 2 dz2 Ryd( 4d) 0.00013 3.32782 + 56 C 2 f(0) Ryd( 4f) 0.00007 3.59862 + 57 C 2 f(C1) Ryd( 4f) 0.00004 3.65955 + 58 C 2 f(S1) Ryd( 4f) 0.00005 3.54984 + 59 C 2 f(C2) Ryd( 4f) 0.00003 3.72745 + 60 C 2 f(S2) Ryd( 4f) 0.00003 3.68773 + 61 C 2 f(C3) Ryd( 4f) 0.00003 4.16366 + 62 C 2 f(S3) Ryd( 4f) 0.00003 4.29329 + + 63 C 3 S Cor( 1S) 0.99957 -10.02982 + 64 C 3 S Val( 2S) 0.49619 -0.22693 + 65 C 3 S Ryd( 4S) 0.00106 1.47812 + 66 C 3 S Ryd( 3S) 0.00007 1.25432 + 67 C 3 S Ryd( 5S) 0.00000 21.36601 + 68 C 3 px Val( 2p) 0.56959 -0.06980 + 69 C 3 px Ryd( 3p) 0.00198 1.17106 + 70 C 3 px Ryd( 4p) 0.00013 1.96842 + 71 C 3 py Val( 2p) 0.53974 -0.06678 + 72 C 3 py Ryd( 3p) 0.00154 0.96128 + 73 C 3 py Ryd( 4p) 0.00017 2.43040 + 74 C 3 pz Val( 2p) 0.58036 -0.12208 + 75 C 3 pz Ryd( 3p) 0.00142 0.72646 + 76 C 3 pz Ryd( 4p) 0.00031 1.46418 + 77 C 3 dxy Ryd( 3d) 0.00064 1.84356 + 78 C 3 dxy Ryd( 4d) 0.00023 3.51716 + 79 C 3 dxz Ryd( 3d) 0.00029 1.46651 + 80 C 3 dxz Ryd( 4d) 0.00014 3.01854 + 81 C 3 dyz Ryd( 3d) 0.00044 1.49290 + 82 C 3 dyz Ryd( 4d) 0.00007 3.12801 + 83 C 3 dx2y2 Ryd( 3d) 0.00113 1.59155 + 84 C 3 dx2y2 Ryd( 4d) 0.00026 3.33286 + 85 C 3 dz2 Ryd( 3d) 0.00039 1.47487 + 86 C 3 dz2 Ryd( 4d) 0.00003 3.14630 + 87 C 3 f(0) Ryd( 4f) 0.00009 3.47656 + 88 C 3 f(C1) Ryd( 4f) 0.00005 3.41018 + 89 C 3 f(S1) Ryd( 4f) 0.00012 3.44340 + 90 C 3 f(C2) Ryd( 4f) 0.00005 3.60439 + 91 C 3 f(S2) Ryd( 4f) 0.00004 3.59068 + 92 C 3 f(C3) Ryd( 4f) 0.00003 3.91919 + 93 C 3 f(S3) Ryd( 4f) 0.00009 4.09022 + + 94 C 4 S Cor( 1S) 0.99960 -10.02332 + 95 C 4 S Val( 2S) 0.48527 -0.21605 + 96 C 4 S Ryd( 3S) 0.00048 1.12496 + 97 C 4 S Ryd( 4S) 0.00006 1.31245 + 98 C 4 S Ryd( 5S) 0.00000 21.49170 + 99 C 4 px Val( 2p) 0.52095 -0.05960 + 100 C 4 px Ryd( 3p) 0.00186 0.92453 + 101 C 4 px Ryd( 4p) 0.00013 2.28249 + 102 C 4 py Val( 2p) 0.56851 -0.06739 + 103 C 4 py Ryd( 3p) 0.00221 1.08091 + 104 C 4 py Ryd( 4p) 0.00010 1.99523 + 105 C 4 pz Val( 2p) 0.47876 -0.10064 + 106 C 4 pz Ryd( 3p) 0.00080 0.70296 + 107 C 4 pz Ryd( 4p) 0.00016 1.44827 + 108 C 4 dxy Ryd( 3d) 0.00097 1.72602 + 109 C 4 dxy Ryd( 4d) 0.00019 3.17417 + 110 C 4 dxz Ryd( 3d) 0.00027 1.61245 + 111 C 4 dxz Ryd( 4d) 0.00012 2.96342 + 112 C 4 dyz Ryd( 3d) 0.00030 1.56254 + 113 C 4 dyz Ryd( 4d) 0.00013 2.88063 + 114 C 4 dx2y2 Ryd( 3d) 0.00051 1.94573 + 115 C 4 dx2y2 Ryd( 4d) 0.00035 3.38385 + 116 C 4 dz2 Ryd( 3d) 0.00030 1.59970 + 117 C 4 dz2 Ryd( 4d) 0.00006 2.99563 + 118 C 4 f(0) Ryd( 4f) 0.00011 3.46495 + 119 C 4 f(C1) Ryd( 4f) 0.00007 3.57253 + 120 C 4 f(S1) Ryd( 4f) 0.00008 3.30447 + 121 C 4 f(C2) Ryd( 4f) 0.00005 3.56525 + 122 C 4 f(S2) Ryd( 4f) 0.00003 3.62285 + 123 C 4 f(C3) Ryd( 4f) 0.00002 3.89012 + 124 C 4 f(S3) Ryd( 4f) 0.00005 4.16342 + + 125 C 5 S Cor( 1S) 0.99960 -10.02670 + 126 C 5 S Val( 2S) 0.49379 -0.23020 + 127 C 5 S Ryd( 3S) 0.00044 1.08357 + 128 C 5 S Ryd( 4S) 0.00005 1.41952 + 129 C 5 S Ryd( 5S) 0.00000 21.43300 + 130 C 5 px Val( 2p) 0.57409 -0.06583 + 131 C 5 px Ryd( 3p) 0.00226 1.07569 + 132 C 5 px Ryd( 4p) 0.00013 2.10973 + 133 C 5 py Val( 2p) 0.54361 -0.06806 + 134 C 5 py Ryd( 3p) 0.00207 0.94418 + 135 C 5 py Ryd( 4p) 0.00018 2.14034 + 136 C 5 pz Val( 2p) 0.57877 -0.12210 + 137 C 5 pz Ryd( 3p) 0.00171 0.66412 + 138 C 5 pz Ryd( 4p) 0.00029 1.46240 + 139 C 5 dxy Ryd( 3d) 0.00060 1.78355 + 140 C 5 dxy Ryd( 4d) 0.00034 3.35684 + 141 C 5 dxz Ryd( 3d) 0.00032 1.40342 + 142 C 5 dxz Ryd( 4d) 0.00010 2.92248 + 143 C 5 dyz Ryd( 3d) 0.00029 1.52299 + 144 C 5 dyz Ryd( 4d) 0.00010 3.10751 + 145 C 5 dx2y2 Ryd( 3d) 0.00077 1.70560 + 146 C 5 dx2y2 Ryd( 4d) 0.00029 3.29743 + 147 C 5 dz2 Ryd( 3d) 0.00022 1.52103 + 148 C 5 dz2 Ryd( 4d) 0.00009 3.09900 + 149 C 5 f(0) Ryd( 4f) 0.00007 3.42836 + 150 C 5 f(C1) Ryd( 4f) 0.00008 3.46483 + 151 C 5 f(S1) Ryd( 4f) 0.00010 3.47449 + 152 C 5 f(C2) Ryd( 4f) 0.00004 3.61227 + 153 C 5 f(S2) Ryd( 4f) 0.00003 3.54046 + 154 C 5 f(C3) Ryd( 4f) 0.00002 3.84100 + 155 C 5 f(S3) Ryd( 4f) 0.00004 4.11994 + + 156 C 6 S Cor( 1S) 0.99959 -10.02261 + 157 C 6 S Val( 2S) 0.48534 -0.21560 + 158 C 6 S Ryd( 3S) 0.00047 1.11277 + 159 C 6 S Ryd( 4S) 0.00004 1.37610 + 160 C 6 S Ryd( 5S) 0.00000 21.43036 + 161 C 6 px Val( 2p) 0.55963 -0.06156 + 162 C 6 px Ryd( 3p) 0.00222 1.06920 + 163 C 6 px Ryd( 4p) 0.00012 2.09749 + 164 C 6 py Val( 2p) 0.52869 -0.06298 + 165 C 6 py Ryd( 3p) 0.00184 0.98076 + 166 C 6 py Ryd( 4p) 0.00012 2.12682 + 167 C 6 pz Val( 2p) 0.47924 -0.10036 + 168 C 6 pz Ryd( 3p) 0.00077 0.73346 + 169 C 6 pz Ryd( 4p) 0.00017 1.40226 + 170 C 6 dxy Ryd( 3d) 0.00067 1.78903 + 171 C 6 dxy Ryd( 4d) 0.00034 3.48019 + 172 C 6 dxz Ryd( 3d) 0.00024 1.42655 + 173 C 6 dxz Ryd( 4d) 0.00015 2.99887 + 174 C 6 dyz Ryd( 3d) 0.00031 1.46977 + 175 C 6 dyz Ryd( 4d) 0.00012 3.09187 + 176 C 6 dx2y2 Ryd( 3d) 0.00089 1.64318 + 177 C 6 dx2y2 Ryd( 4d) 0.00028 3.31472 + 178 C 6 dz2 Ryd( 3d) 0.00034 1.46164 + 179 C 6 dz2 Ryd( 4d) 0.00006 3.13147 + 180 C 6 f(0) Ryd( 4f) 0.00011 3.46597 + 181 C 6 f(C1) Ryd( 4f) 0.00006 3.43150 + 182 C 6 f(S1) Ryd( 4f) 0.00008 3.44727 + 183 C 6 f(C2) Ryd( 4f) 0.00003 3.62428 + 184 C 6 f(S2) Ryd( 4f) 0.00005 3.55853 + 185 C 6 f(C3) Ryd( 4f) 0.00003 3.88370 + 186 C 6 f(S3) Ryd( 4f) 0.00005 4.17299 + + 187 C 7 S Cor( 1S) 0.99957 -10.02722 + 188 C 7 S Val( 2S) 0.49402 -0.22325 + 189 C 7 S Ryd( 3S) 0.00051 1.28032 + 190 C 7 S Ryd( 4S) 0.00007 1.63204 + 191 C 7 S Ryd( 5S) 0.00000 21.17620 + 192 C 7 px Val( 2p) 0.52206 -0.06020 + 193 C 7 px Ryd( 3p) 0.00219 1.02042 + 194 C 7 px Ryd( 4p) 0.00012 2.58167 + 195 C 7 py Val( 2p) 0.58376 -0.07098 + 196 C 7 py Ryd( 3p) 0.00223 1.06616 + 197 C 7 py Ryd( 4p) 0.00012 2.24077 + 198 C 7 pz Val( 2p) 0.56973 -0.11974 + 199 C 7 pz Ryd( 3p) 0.00146 0.67452 + 200 C 7 pz Ryd( 4p) 0.00021 1.55465 + 201 C 7 dxy Ryd( 3d) 0.00106 1.62428 + 202 C 7 dxy Ryd( 4d) 0.00021 3.26902 + 203 C 7 dxz Ryd( 3d) 0.00034 1.50206 + 204 C 7 dxz Ryd( 4d) 0.00012 3.05431 + 205 C 7 dyz Ryd( 3d) 0.00027 1.50077 + 206 C 7 dyz Ryd( 4d) 0.00010 2.96842 + 207 C 7 dx2y2 Ryd( 3d) 0.00053 1.90932 + 208 C 7 dx2y2 Ryd( 4d) 0.00034 3.49814 + 209 C 7 dz2 Ryd( 3d) 0.00035 1.51277 + 210 C 7 dz2 Ryd( 4d) 0.00003 3.10698 + 211 C 7 f(0) Ryd( 4f) 0.00012 3.44226 + 212 C 7 f(C1) Ryd( 4f) 0.00007 3.57530 + 213 C 7 f(S1) Ryd( 4f) 0.00010 3.29630 + 214 C 7 f(C2) Ryd( 4f) 0.00004 3.57923 + 215 C 7 f(S2) Ryd( 4f) 0.00004 3.59786 + 216 C 7 f(C3) Ryd( 4f) 0.00002 3.91904 + 217 C 7 f(S3) Ryd( 4f) 0.00007 4.15558 + + 218 C 8 S Cor( 1S) 0.99952 -10.03719 + 219 C 8 S Val( 2S) 0.46062 -0.19492 + 220 C 8 S Ryd( 4S) 0.00102 1.49164 + 221 C 8 S Ryd( 3S) 0.00005 1.39862 + 222 C 8 S Ryd( 5S) 0.00000 21.30279 + 223 C 8 px Val( 2p) 0.55277 -0.09071 + 224 C 8 px Ryd( 3p) 0.00377 1.13657 + 225 C 8 px Ryd( 4p) 0.00028 1.69960 + 226 C 8 py Val( 2p) 0.52062 -0.07982 + 227 C 8 py Ryd( 3p) 0.00164 1.02534 + 228 C 8 py Ryd( 4p) 0.00020 1.50308 + 229 C 8 pz Val( 2p) 0.48472 -0.09779 + 230 C 8 pz Ryd( 3p) 0.00089 0.79462 + 231 C 8 pz Ryd( 4p) 0.00019 1.34141 + 232 C 8 dxy Ryd( 3d) 0.00060 1.72816 + 233 C 8 dxy Ryd( 4d) 0.00040 3.57971 + 234 C 8 dxz Ryd( 3d) 0.00054 1.39659 + 235 C 8 dxz Ryd( 4d) 0.00016 3.22041 + 236 C 8 dyz Ryd( 3d) 0.00020 1.54190 + 237 C 8 dyz Ryd( 4d) 0.00013 3.33832 + 238 C 8 dx2y2 Ryd( 3d) 0.00065 1.88349 + 239 C 8 dx2y2 Ryd( 4d) 0.00049 3.65221 + 240 C 8 dz2 Ryd( 3d) 0.00016 1.51942 + 241 C 8 dz2 Ryd( 4d) 0.00014 3.26342 + 242 C 8 f(0) Ryd( 4f) 0.00006 3.65191 + 243 C 8 f(C1) Ryd( 4f) 0.00003 3.71869 + 244 C 8 f(S1) Ryd( 4f) 0.00005 3.48770 + 245 C 8 f(C2) Ryd( 4f) 0.00005 3.71874 + 246 C 8 f(S2) Ryd( 4f) 0.00003 3.85121 + 247 C 8 f(C3) Ryd( 4f) 0.00003 4.19771 + 248 C 8 f(S3) Ryd( 4f) 0.00002 4.15509 + + 249 C 9 S Cor( 1S) 0.99957 -10.02945 + 250 C 9 S Val( 2S) 0.49465 -0.22307 + 251 C 9 S Ryd( 4S) 0.00095 1.51490 + 252 C 9 S Ryd( 3S) 0.00006 1.32051 + 253 C 9 S Ryd( 5S) 0.00000 21.37738 + 254 C 9 px Val( 2p) 0.55205 -0.06331 + 255 C 9 px Ryd( 3p) 0.00170 1.16697 + 256 C 9 px Ryd( 4p) 0.00010 2.21536 + 257 C 9 py Val( 2p) 0.55928 -0.07633 + 258 C 9 py Ryd( 3p) 0.00163 0.96956 + 259 C 9 py Ryd( 4p) 0.00020 2.11809 + 260 C 9 pz Val( 2p) 0.57825 -0.11589 + 261 C 9 pz Ryd( 3p) 0.00148 0.75623 + 262 C 9 pz Ryd( 4p) 0.00029 1.59968 + 263 C 9 dxy Ryd( 3d) 0.00054 1.94179 + 264 C 9 dxy Ryd( 4d) 0.00023 3.42620 + 265 C 9 dxz Ryd( 3d) 0.00033 1.65554 + 266 C 9 dxz Ryd( 4d) 0.00012 2.98028 + 267 C 9 dyz Ryd( 3d) 0.00057 1.68455 + 268 C 9 dyz Ryd( 4d) 0.00004 3.10792 + 269 C 9 dx2y2 Ryd( 3d) 0.00108 1.74354 + 270 C 9 dx2y2 Ryd( 4d) 0.00010 3.24727 + 271 C 9 dz2 Ryd( 3d) 0.00027 1.60604 + 272 C 9 dz2 Ryd( 4d) 0.00003 2.98397 + 273 C 9 f(0) Ryd( 4f) 0.00007 3.51982 + 274 C 9 f(C1) Ryd( 4f) 0.00003 3.53338 + 275 C 9 f(S1) Ryd( 4f) 0.00013 3.35435 + 276 C 9 f(C2) Ryd( 4f) 0.00006 3.62770 + 277 C 9 f(S2) Ryd( 4f) 0.00006 3.70956 + 278 C 9 f(C3) Ryd( 4f) 0.00005 3.98913 + 279 C 9 f(S3) Ryd( 4f) 0.00003 3.92348 + + 280 C 10 S Cor( 1S) 0.99955 -10.02157 + 281 C 10 S Val( 2S) 0.48037 -0.20614 + 282 C 10 S Ryd( 4S) 0.00054 1.48303 + 283 C 10 S Ryd( 3S) 0.00007 1.33588 + 284 C 10 S Ryd( 5S) 0.00000 21.36293 + 285 C 10 px Val( 2p) 0.53033 -0.05719 + 286 C 10 px Ryd( 3p) 0.00141 1.13308 + 287 C 10 px Ryd( 4p) 0.00008 2.45876 + 288 C 10 py Val( 2p) 0.54643 -0.07045 + 289 C 10 py Ryd( 3p) 0.00175 1.04419 + 290 C 10 py Ryd( 4p) 0.00021 1.86539 + 291 C 10 pz Val( 2p) 0.48801 -0.09491 + 292 C 10 pz Ryd( 3p) 0.00088 0.77856 + 293 C 10 pz Ryd( 4p) 0.00028 1.55251 + 294 C 10 dxy Ryd( 3d) 0.00097 1.77000 + 295 C 10 dxy Ryd( 4d) 0.00017 3.31491 + 296 C 10 dxz Ryd( 3d) 0.00042 1.62605 + 297 C 10 dxz Ryd( 4d) 0.00011 3.06943 + 298 C 10 dyz Ryd( 3d) 0.00049 1.69395 + 299 C 10 dyz Ryd( 4d) 0.00007 3.11439 + 300 C 10 dx2y2 Ryd( 3d) 0.00050 1.91968 + 301 C 10 dx2y2 Ryd( 4d) 0.00021 3.43700 + 302 C 10 dz2 Ryd( 3d) 0.00032 1.59730 + 303 C 10 dz2 Ryd( 4d) 0.00003 3.04210 + 304 C 10 f(0) Ryd( 4f) 0.00007 3.57408 + 305 C 10 f(C1) Ryd( 4f) 0.00004 3.62285 + 306 C 10 f(S1) Ryd( 4f) 0.00010 3.30693 + 307 C 10 f(C2) Ryd( 4f) 0.00006 3.66190 + 308 C 10 f(S2) Ryd( 4f) 0.00005 3.72838 + 309 C 10 f(C3) Ryd( 4f) 0.00005 4.02721 + 310 C 10 f(S3) Ryd( 4f) 0.00003 3.96002 + + 311 C 11 S Cor( 1S) 0.99954 -10.03274 + 312 C 11 S Val( 2S) 0.45927 -0.19580 + 313 C 11 S Ryd( 3S) 0.00033 1.51680 + 314 C 11 S Ryd( 4S) 0.00006 1.55065 + 315 C 11 S Ryd( 5S) 0.00000 21.28457 + 316 C 11 px Val( 2p) 0.52464 -0.05265 + 317 C 11 px Ryd( 3p) 0.00295 1.18321 + 318 C 11 px Ryd( 4p) 0.00022 1.85157 + 319 C 11 py Val( 2p) 0.54727 -0.07504 + 320 C 11 py Ryd( 3p) 0.00236 1.05540 + 321 C 11 py Ryd( 4p) 0.00017 1.53300 + 322 C 11 pz Val( 2p) 0.57626 -0.11342 + 323 C 11 pz Ryd( 3p) 0.00105 0.78081 + 324 C 11 pz Ryd( 4p) 0.00010 1.36419 + 325 C 11 dxy Ryd( 3d) 0.00054 2.10030 + 326 C 11 dxy Ryd( 4d) 0.00030 3.61604 + 327 C 11 dxz Ryd( 3d) 0.00028 1.43583 + 328 C 11 dxz Ryd( 4d) 0.00012 3.40051 + 329 C 11 dyz Ryd( 3d) 0.00021 1.61828 + 330 C 11 dyz Ryd( 4d) 0.00012 3.45973 + 331 C 11 dx2y2 Ryd( 3d) 0.00048 2.24673 + 332 C 11 dx2y2 Ryd( 4d) 0.00032 3.61271 + 333 C 11 dz2 Ryd( 3d) 0.00013 1.63273 + 334 C 11 dz2 Ryd( 4d) 0.00015 3.51651 + 335 C 11 f(0) Ryd( 4f) 0.00003 3.69337 + 336 C 11 f(C1) Ryd( 4f) 0.00003 3.75321 + 337 C 11 f(S1) Ryd( 4f) 0.00005 3.50075 + 338 C 11 f(C2) Ryd( 4f) 0.00002 3.79919 + 339 C 11 f(S2) Ryd( 4f) 0.00002 3.88826 + 340 C 11 f(C3) Ryd( 4f) 0.00005 4.22060 + 341 C 11 f(S3) Ryd( 4f) 0.00003 4.22397 + + 342 C 12 S Cor( 1S) 0.99953 -10.02892 + 343 C 12 S Val( 2S) 0.45309 -0.18423 + 344 C 12 S Ryd( 4S) 0.00031 1.57969 + 345 C 12 S Ryd( 3S) 0.00006 1.51967 + 346 C 12 S Ryd( 5S) 0.00000 21.25363 + 347 C 12 px Val( 2p) 0.52171 -0.05014 + 348 C 12 px Ryd( 3p) 0.00311 1.19283 + 349 C 12 px Ryd( 4p) 0.00020 1.89231 + 350 C 12 py Val( 2p) 0.53608 -0.06008 + 351 C 12 py Ryd( 3p) 0.00205 1.11034 + 352 C 12 py Ryd( 4p) 0.00024 1.53345 + 353 C 12 pz Val( 2p) 0.48990 -0.10508 + 354 C 12 pz Ryd( 3p) 0.00094 0.73128 + 355 C 12 pz Ryd( 4p) 0.00006 1.30158 + 356 C 12 dxy Ryd( 3d) 0.00045 2.18461 + 357 C 12 dxy Ryd( 4d) 0.00030 3.73312 + 358 C 12 dxz Ryd( 3d) 0.00028 1.55710 + 359 C 12 dxz Ryd( 4d) 0.00009 3.05742 + 360 C 12 dyz Ryd( 3d) 0.00004 1.53916 + 361 C 12 dyz Ryd( 4d) 0.00020 3.05698 + 362 C 12 dx2y2 Ryd( 3d) 0.00058 2.27932 + 363 C 12 dx2y2 Ryd( 4d) 0.00039 3.65866 + 364 C 12 dz2 Ryd( 3d) 0.00021 2.02776 + 365 C 12 dz2 Ryd( 4d) 0.00007 3.44825 + 366 C 12 f(0) Ryd( 4f) 0.00007 3.53061 + 367 C 12 f(C1) Ryd( 4f) 0.00005 3.77601 + 368 C 12 f(S1) Ryd( 4f) 0.00003 3.70632 + 369 C 12 f(C2) Ryd( 4f) 0.00001 3.61089 + 370 C 12 f(S2) Ryd( 4f) 0.00001 3.65239 + 371 C 12 f(C3) Ryd( 4f) 0.00005 4.43698 + 372 C 12 f(S3) Ryd( 4f) 0.00003 4.38114 + + 373 C 13 S Cor( 1S) 0.99955 -10.02099 + 374 C 13 S Val( 2S) 0.48491 -0.21130 + 375 C 13 S Ryd( 4S) 0.00054 1.46282 + 376 C 13 S Ryd( 3S) 0.00007 1.28636 + 377 C 13 S Ryd( 5S) 0.00000 21.29615 + 378 C 13 px Val( 2p) 0.53097 -0.05684 + 379 C 13 px Ryd( 3p) 0.00144 1.11225 + 380 C 13 px Ryd( 4p) 0.00007 2.48230 + 381 C 13 py Val( 2p) 0.57342 -0.05926 + 382 C 13 py Ryd( 3p) 0.00213 1.13697 + 383 C 13 py Ryd( 4p) 0.00019 1.96791 + 384 C 13 pz Val( 2p) 0.51513 -0.11498 + 385 C 13 pz Ryd( 3p) 0.00083 0.67265 + 386 C 13 pz Ryd( 4p) 0.00033 1.39701 + 387 C 13 dxy Ryd( 3d) 0.00119 1.66577 + 388 C 13 dxy Ryd( 4d) 0.00033 3.48966 + 389 C 13 dxz Ryd( 3d) 0.00009 1.42013 + 390 C 13 dxz Ryd( 4d) 0.00013 3.02700 + 391 C 13 dyz Ryd( 3d) 0.00020 1.34335 + 392 C 13 dyz Ryd( 4d) 0.00005 2.89839 + 393 C 13 dx2y2 Ryd( 3d) 0.00062 1.95029 + 394 C 13 dx2y2 Ryd( 4d) 0.00025 3.58700 + 395 C 13 dz2 Ryd( 3d) 0.00056 1.56971 + 396 C 13 dz2 Ryd( 4d) 0.00001 3.35382 + 397 C 13 f(0) Ryd( 4f) 0.00015 3.35872 + 398 C 13 f(C1) Ryd( 4f) 0.00006 3.62355 + 399 C 13 f(S1) Ryd( 4f) 0.00009 3.52051 + 400 C 13 f(C2) Ryd( 4f) 0.00001 3.46174 + 401 C 13 f(S2) Ryd( 4f) 0.00002 3.48901 + 402 C 13 f(C3) Ryd( 4f) 0.00007 4.22004 + 403 C 13 f(S3) Ryd( 4f) 0.00003 4.14085 + + 404 C 14 S Cor( 1S) 0.99960 -10.02155 + 405 C 14 S Val( 2S) 0.48632 -0.21508 + 406 C 14 S Ryd( 3S) 0.00042 1.17834 + 407 C 14 S Ryd( 4S) 0.00004 1.26884 + 408 C 14 S Ryd( 5S) 0.00000 21.49169 + 409 C 14 px Val( 2p) 0.54741 -0.05596 + 410 C 14 px Ryd( 3p) 0.00202 1.02332 + 411 C 14 px Ryd( 4p) 0.00012 2.25721 + 412 C 14 py Val( 2p) 0.55719 -0.05920 + 413 C 14 py Ryd( 3p) 0.00226 1.06599 + 414 C 14 py Ryd( 4p) 0.00009 2.16472 + 415 C 14 pz Val( 2p) 0.49180 -0.11081 + 416 C 14 pz Ryd( 3p) 0.00068 0.64498 + 417 C 14 pz Ryd( 4p) 0.00019 1.33603 + 418 C 14 dxy Ryd( 3d) 0.00055 2.05037 + 419 C 14 dxy Ryd( 4d) 0.00035 3.49168 + 420 C 14 dxz Ryd( 3d) 0.00012 1.50062 + 421 C 14 dxz Ryd( 4d) 0.00010 2.79052 + 422 C 14 dyz Ryd( 3d) 0.00012 1.48228 + 423 C 14 dyz Ryd( 4d) 0.00008 2.77218 + 424 C 14 dx2y2 Ryd( 3d) 0.00113 1.75987 + 425 C 14 dx2y2 Ryd( 4d) 0.00023 3.25099 + 426 C 14 dz2 Ryd( 3d) 0.00039 1.67727 + 427 C 14 dz2 Ryd( 4d) 0.00004 3.15584 + 428 C 14 f(0) Ryd( 4f) 0.00013 3.34287 + 429 C 14 f(C1) Ryd( 4f) 0.00009 3.57038 + 430 C 14 f(S1) Ryd( 4f) 0.00009 3.49154 + 431 C 14 f(C2) Ryd( 4f) 0.00000 3.50998 + 432 C 14 f(S2) Ryd( 4f) 0.00001 3.37115 + 433 C 14 f(C3) Ryd( 4f) 0.00004 4.26540 + 434 C 14 f(S3) Ryd( 4f) 0.00003 4.09200 + + 435 C 15 S Cor( 1S) 0.99959 -10.02158 + 436 C 15 S Val( 2S) 0.48875 -0.21865 + 437 C 15 S Ryd( 3S) 0.00044 1.12082 + 438 C 15 S Ryd( 4S) 0.00005 1.46761 + 439 C 15 S Ryd( 5S) 0.00000 21.35225 + 440 C 15 px Val( 2p) 0.58182 -0.06055 + 441 C 15 px Ryd( 3p) 0.00239 1.13569 + 442 C 15 px Ryd( 4p) 0.00010 2.11663 + 443 C 15 py Val( 2p) 0.52547 -0.05636 + 444 C 15 py Ryd( 3p) 0.00198 0.95844 + 445 C 15 py Ryd( 4p) 0.00016 2.26486 + 446 C 15 pz Val( 2p) 0.51623 -0.11569 + 447 C 15 pz Ryd( 3p) 0.00099 0.63840 + 448 C 15 pz Ryd( 4p) 0.00026 1.31759 + 449 C 15 dxy Ryd( 3d) 0.00095 1.73632 + 450 C 15 dxy Ryd( 4d) 0.00029 3.34210 + 451 C 15 dxz Ryd( 3d) 0.00017 1.32648 + 452 C 15 dxz Ryd( 4d) 0.00007 2.77935 + 453 C 15 dyz Ryd( 3d) 0.00006 1.46046 + 454 C 15 dyz Ryd( 4d) 0.00012 2.94463 + 455 C 15 dx2y2 Ryd( 3d) 0.00057 1.92920 + 456 C 15 dx2y2 Ryd( 4d) 0.00039 3.50164 + 457 C 15 dz2 Ryd( 3d) 0.00042 1.58843 + 458 C 15 dz2 Ryd( 4d) 0.00005 3.23056 + 459 C 15 f(0) Ryd( 4f) 0.00012 3.33319 + 460 C 15 f(C1) Ryd( 4f) 0.00011 3.48402 + 461 C 15 f(S1) Ryd( 4f) 0.00006 3.58110 + 462 C 15 f(C2) Ryd( 4f) 0.00001 3.36441 + 463 C 15 f(S2) Ryd( 4f) 0.00001 3.49664 + 464 C 15 f(C3) Ryd( 4f) 0.00004 4.24410 + 465 C 15 f(S3) Ryd( 4f) 0.00003 4.07834 + + 466 C 16 S Cor( 1S) 0.99960 -10.02160 + 467 C 16 S Val( 2S) 0.48630 -0.21511 + 468 C 16 S Ryd( 3S) 0.00042 1.17705 + 469 C 16 S Ryd( 4S) 0.00004 1.29062 + 470 C 16 S Ryd( 5S) 0.00000 21.47530 + 471 C 16 px Val( 2p) 0.52947 -0.05449 + 472 C 16 px Ryd( 3p) 0.00190 0.96394 + 473 C 16 px Ryd( 4p) 0.00013 2.31446 + 474 C 16 py Val( 2p) 0.57547 -0.06085 + 475 C 16 py Ryd( 3p) 0.00238 1.12493 + 476 C 16 py Ryd( 4p) 0.00009 2.10564 + 477 C 16 pz Val( 2p) 0.49157 -0.11087 + 478 C 16 pz Ryd( 3p) 0.00068 0.64393 + 479 C 16 pz Ryd( 4p) 0.00019 1.33604 + 480 C 16 dxy Ryd( 3d) 0.00082 1.90156 + 481 C 16 dxy Ryd( 4d) 0.00021 3.35005 + 482 C 16 dxz Ryd( 3d) 0.00009 1.54127 + 483 C 16 dxz Ryd( 4d) 0.00011 2.83794 + 484 C 16 dyz Ryd( 3d) 0.00015 1.44444 + 485 C 16 dyz Ryd( 4d) 0.00007 2.72247 + 486 C 16 dx2y2 Ryd( 3d) 0.00085 1.90989 + 487 C 16 dx2y2 Ryd( 4d) 0.00037 3.38783 + 488 C 16 dz2 Ryd( 3d) 0.00039 1.68079 + 489 C 16 dz2 Ryd( 4d) 0.00004 3.15478 + 490 C 16 f(0) Ryd( 4f) 0.00013 3.33974 + 491 C 16 f(C1) Ryd( 4f) 0.00007 3.60700 + 492 C 16 f(S1) Ryd( 4f) 0.00011 3.46148 + 493 C 16 f(C2) Ryd( 4f) 0.00001 3.42366 + 494 C 16 f(S2) Ryd( 4f) 0.00001 3.45536 + 495 C 16 f(C3) Ryd( 4f) 0.00004 4.25298 + 496 C 16 f(S3) Ryd( 4f) 0.00003 4.10245 + + 497 C 17 S Cor( 1S) 0.99955 -10.02111 + 498 C 17 S Val( 2S) 0.48487 -0.21143 + 499 C 17 S Ryd( 4S) 0.00055 1.46202 + 500 C 17 S Ryd( 3S) 0.00007 1.29420 + 501 C 17 S Ryd( 5S) 0.00000 21.30248 + 502 C 17 px Val( 2p) 0.55038 -0.06014 + 503 C 17 px Ryd( 3p) 0.00167 1.19164 + 504 C 17 px Ryd( 4p) 0.00008 2.17604 + 505 C 17 py Val( 2p) 0.55365 -0.05623 + 506 C 17 py Ryd( 3p) 0.00188 1.06382 + 507 C 17 py Ryd( 4p) 0.00016 2.27082 + 508 C 17 pz Val( 2p) 0.51559 -0.11516 + 509 C 17 pz Ryd( 3p) 0.00081 0.68368 + 510 C 17 pz Ryd( 4p) 0.00030 1.37226 + 511 C 17 dxy Ryd( 3d) 0.00068 1.95328 + 512 C 17 dxy Ryd( 4d) 0.00037 3.67193 + 513 C 17 dxz Ryd( 3d) 0.00012 1.37833 + 514 C 17 dxz Ryd( 4d) 0.00012 2.96848 + 515 C 17 dyz Ryd( 3d) 0.00017 1.39019 + 516 C 17 dyz Ryd( 4d) 0.00006 2.95375 + 517 C 17 dx2y2 Ryd( 3d) 0.00113 1.66184 + 518 C 17 dx2y2 Ryd( 4d) 0.00020 3.40492 + 519 C 17 dz2 Ryd( 3d) 0.00057 1.56727 + 520 C 17 dz2 Ryd( 4d) 0.00001 3.35414 + 521 C 17 f(0) Ryd( 4f) 0.00015 3.36502 + 522 C 17 f(C1) Ryd( 4f) 0.00005 3.56519 + 523 C 17 f(S1) Ryd( 4f) 0.00009 3.56938 + 524 C 17 f(C2) Ryd( 4f) 0.00001 3.51388 + 525 C 17 f(S2) Ryd( 4f) 0.00002 3.43699 + 526 C 17 f(C3) Ryd( 4f) 0.00006 4.27063 + 527 C 17 f(S3) Ryd( 4f) 0.00004 4.09095 + + 528 C 18 S Cor( 1S) 0.99955 -10.02075 + 529 C 18 S Val( 2S) 0.48075 -0.20613 + 530 C 18 S Ryd( 3S) 0.00046 1.34399 + 531 C 18 S Ryd( 4S) 0.00006 1.48986 + 532 C 18 S Ryd( 5S) 0.00000 21.29493 + 533 C 18 px Val( 2p) 0.54905 -0.05941 + 534 C 18 px Ryd( 3p) 0.00172 1.16970 + 535 C 18 px Ryd( 4p) 0.00009 2.37731 + 536 C 18 py Val( 2p) 0.52820 -0.06586 + 537 C 18 py Ryd( 3p) 0.00163 0.95287 + 538 C 18 py Ryd( 4p) 0.00014 2.46355 + 539 C 18 pz Val( 2p) 0.48624 -0.09441 + 540 C 18 pz Ryd( 3p) 0.00087 0.74004 + 541 C 18 pz Ryd( 4p) 0.00020 1.71864 + 542 C 18 dxy Ryd( 3d) 0.00053 1.90148 + 543 C 18 dxy Ryd( 4d) 0.00031 3.51751 + 544 C 18 dxz Ryd( 3d) 0.00031 1.55649 + 545 C 18 dxz Ryd( 4d) 0.00017 3.10290 + 546 C 18 dyz Ryd( 3d) 0.00051 1.58123 + 547 C 18 dyz Ryd( 4d) 0.00007 3.19242 + 548 C 18 dx2y2 Ryd( 3d) 0.00101 1.67360 + 549 C 18 dx2y2 Ryd( 4d) 0.00019 3.31435 + 550 C 18 dz2 Ryd( 3d) 0.00038 1.50377 + 551 C 18 dz2 Ryd( 4d) 0.00004 3.10325 + 552 C 18 f(0) Ryd( 4f) 0.00011 3.55005 + 553 C 18 f(C1) Ryd( 4f) 0.00004 3.55906 + 554 C 18 f(S1) Ryd( 4f) 0.00012 3.38887 + 555 C 18 f(C2) Ryd( 4f) 0.00005 3.63375 + 556 C 18 f(S2) Ryd( 4f) 0.00006 3.73224 + 557 C 18 f(C3) Ryd( 4f) 0.00006 4.08744 + 558 C 18 f(S3) Ryd( 4f) 0.00002 3.96007 + + 559 C 19 S Cor( 1S) 0.99958 -10.02685 + 560 C 19 S Val( 2S) 0.49237 -0.21996 + 561 C 19 S Ryd( 3S) 0.00045 1.30593 + 562 C 19 S Ryd( 4S) 0.00005 1.62447 + 563 C 19 S Ryd( 5S) 0.00000 21.26715 + 564 C 19 px Val( 2p) 0.52929 -0.05773 + 565 C 19 px Ryd( 3p) 0.00238 1.09710 + 566 C 19 px Ryd( 4p) 0.00011 2.49499 + 567 C 19 py Val( 2p) 0.57581 -0.07666 + 568 C 19 py Ryd( 3p) 0.00194 0.99576 + 569 C 19 py Ryd( 4p) 0.00013 2.27035 + 570 C 19 pz Val( 2p) 0.56954 -0.11397 + 571 C 19 pz Ryd( 3p) 0.00152 0.72628 + 572 C 19 pz Ryd( 4p) 0.00021 1.67661 + 573 C 19 dxy Ryd( 3d) 0.00089 1.76234 + 574 C 19 dxy Ryd( 4d) 0.00027 3.30884 + 575 C 19 dxz Ryd( 3d) 0.00038 1.58767 + 576 C 19 dxz Ryd( 4d) 0.00014 3.02431 + 577 C 19 dyz Ryd( 3d) 0.00036 1.63581 + 578 C 19 dyz Ryd( 4d) 0.00009 3.07693 + 579 C 19 dx2y2 Ryd( 3d) 0.00061 1.91073 + 580 C 19 dx2y2 Ryd( 4d) 0.00018 3.42256 + 581 C 19 dz2 Ryd( 3d) 0.00031 1.53582 + 582 C 19 dz2 Ryd( 4d) 0.00003 3.01224 + 583 C 19 f(0) Ryd( 4f) 0.00011 3.47782 + 584 C 19 f(C1) Ryd( 4f) 0.00004 3.62113 + 585 C 19 f(S1) Ryd( 4f) 0.00012 3.26583 + 586 C 19 f(C2) Ryd( 4f) 0.00006 3.63467 + 587 C 19 f(S2) Ryd( 4f) 0.00005 3.68866 + 588 C 19 f(C3) Ryd( 4f) 0.00005 4.03074 + 589 C 19 f(S3) Ryd( 4f) 0.00004 3.96950 + + 590 H 20 S Val( 1S) 0.39164 0.03322 + 591 H 20 S Ryd( 2S) 0.00090 0.63862 + 592 H 20 S Ryd( 3S) 0.00010 2.25826 + 593 H 20 px Ryd( 2p) 0.00010 2.94871 + 594 H 20 py Ryd( 2p) 0.00009 2.76029 + 595 H 20 pz Ryd( 2p) 0.00010 2.31567 + + 596 H 21 S Val( 1S) 0.39682 0.03134 + 597 H 21 S Ryd( 2S) 0.00026 1.16479 + 598 H 21 S Ryd( 3S) 0.00009 1.65475 + 599 H 21 px Ryd( 2p) 0.00005 2.74446 + 600 H 21 py Ryd( 2p) 0.00021 2.93004 + 601 H 21 pz Ryd( 2p) 0.00007 2.28162 + + 602 H 22 S Val( 1S) 0.39231 0.03296 + 603 H 22 S Ryd( 2S) 0.00017 0.98155 + 604 H 22 S Ryd( 3S) 0.00009 1.76928 + 605 H 22 px Ryd( 2p) 0.00019 2.94356 + 606 H 22 py Ryd( 2p) 0.00008 2.73799 + 607 H 22 pz Ryd( 2p) 0.00006 2.24761 + + 608 H 23 S Val( 1S) 0.39578 0.03280 + 609 H 23 S Ryd( 2S) 0.00017 1.15635 + 610 H 23 S Ryd( 3S) 0.00010 1.59084 + 611 H 23 px Ryd( 2p) 0.00017 2.91839 + 612 H 23 py Ryd( 2p) 0.00009 2.75873 + 613 H 23 pz Ryd( 2p) 0.00007 2.28509 + + 614 H 24 S Val( 1S) 0.39048 0.03628 + 615 H 24 S Ryd( 2S) 0.00030 1.32628 + 616 H 24 S Ryd( 3S) 0.00009 1.53573 + 617 H 24 px Ryd( 2p) 0.00006 2.75020 + 618 H 24 py Ryd( 2p) 0.00022 2.93243 + 619 H 24 pz Ryd( 2p) 0.00010 2.29070 + + 620 H 25 S Val( 1S) 0.39120 0.03328 + 621 H 25 S Ryd( 2S) 0.00082 0.67002 + 622 H 25 S Ryd( 3S) 0.00009 2.25963 + 623 H 25 px Ryd( 2p) 0.00009 2.92564 + 624 H 25 py Ryd( 2p) 0.00010 2.75889 + 625 H 25 pz Ryd( 2p) 0.00010 2.37788 + + 626 H 26 S Val( 1S) 0.39713 0.02986 + 627 H 26 S Ryd( 2S) 0.00051 0.70501 + 628 H 26 S Ryd( 3S) 0.00009 2.24332 + 629 H 26 px Ryd( 2p) 0.00007 2.87962 + 630 H 26 py Ryd( 2p) 0.00011 2.84578 + 631 H 26 pz Ryd( 2p) 0.00008 2.39853 + + 632 H 27 S Val( 1S) 0.39531 0.03179 + 633 H 27 S Ryd( 2S) 0.00053 0.66355 + 634 H 27 S Ryd( 3S) 0.00009 2.24439 + 635 H 27 px Ryd( 2p) 0.00007 2.85204 + 636 H 27 py Ryd( 2p) 0.00013 3.02630 + 637 H 27 pz Ryd( 2p) 0.00007 2.21383 + + 638 H 28 S Val( 1S) 0.39538 0.03366 + 639 H 28 S Ryd( 2S) 0.00018 1.16075 + 640 H 28 S Ryd( 3S) 0.00009 1.68052 + 641 H 28 px Ryd( 2p) 0.00012 2.89573 + 642 H 28 py Ryd( 2p) 0.00015 2.90281 + 643 H 28 pz Ryd( 2p) 0.00006 2.17454 + + 644 H 29 S Val( 1S) 0.39457 0.03402 + 645 H 29 S Ryd( 2S) 0.00018 0.99123 + 646 H 29 S Ryd( 3S) 0.00009 1.75942 + 647 H 29 px Ryd( 2p) 0.00023 3.01815 + 648 H 29 py Ryd( 2p) 0.00004 2.75612 + 649 H 29 pz Ryd( 2p) 0.00006 2.16967 + + 650 H 30 S Val( 1S) 0.39544 0.03348 + 651 H 30 S Ryd( 2S) 0.00018 1.15807 + 652 H 30 S Ryd( 3S) 0.00009 1.68212 + 653 H 30 px Ryd( 2p) 0.00006 2.81100 + 654 H 30 py Ryd( 2p) 0.00021 2.98757 + 655 H 30 pz Ryd( 2p) 0.00006 2.17292 + + 656 H 31 S Val( 1S) 0.39551 0.03136 + 657 H 31 S Ryd( 2S) 0.00045 0.66400 + 658 H 31 S Ryd( 3S) 0.00010 2.25140 + 659 H 31 px Ryd( 2p) 0.00009 2.93538 + 660 H 31 py Ryd( 2p) 0.00011 2.94461 + 661 H 31 pz Ryd( 2p) 0.00007 2.21506 + + 662 H 32 S Val( 1S) 0.39522 0.03354 + 663 H 32 S Ryd( 3S) 0.00025 1.49767 + 664 H 32 S Ryd( 2S) 0.00008 1.43769 + 665 H 32 px Ryd( 2p) 0.00014 2.92792 + 666 H 32 py Ryd( 2p) 0.00012 2.78439 + 667 H 32 pz Ryd( 2p) 0.00010 2.39110 + + 668 H 33 S Val( 1S) 0.39018 0.03647 + 669 H 33 S Ryd( 3S) 0.00027 1.49740 + 670 H 33 S Ryd( 2S) 0.00008 1.40825 + 671 H 33 px Ryd( 2p) 0.00008 2.83503 + 672 H 33 py Ryd( 2p) 0.00018 2.82386 + 673 H 33 pz Ryd( 2p) 0.00011 2.36137 + + WARNING: Population inversion found on atom C 1 + Population inversion found on atom C 2 + Population inversion found on atom C 3 + Population inversion found on atom C 8 + Population inversion found on atom C 9 + Population inversion found on atom C 10 + Population inversion found on atom C 11 + Population inversion found on atom C 12 + Population inversion found on atom C 13 + Population inversion found on atom C 15 + Population inversion found on atom C 16 + Population inversion found on atom C 17 + Population inversion found on atom H 32 + Population inversion found on atom H 33 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 -0.57292 0.99960 2.56290 0.01043 3.57292 + C 2 -0.03121 0.99952 2.01972 0.01198 3.03121 + C 3 -0.19621 0.99957 2.18588 0.01077 3.19621 + C 4 -0.06248 0.99960 2.05349 0.00940 3.06248 + C 5 -0.20049 0.99960 2.19025 0.01064 3.20049 + C 6 -0.06203 0.99959 2.05290 0.00953 3.06203 + C 7 -0.17990 0.99957 2.16957 0.01075 3.17990 + C 8 -0.03002 0.99952 2.01872 0.01178 3.03002 + C 9 -0.19395 0.99957 2.18423 0.01016 3.19395 + C 10 -0.05360 0.99955 2.04513 0.00892 3.05360 + C 11 -0.11708 0.99954 2.10744 0.01011 3.11708 + C 12 -0.01014 0.99953 2.00077 0.00984 3.01014 + C 13 -0.11343 0.99955 2.10443 0.00945 3.11343 + C 14 -0.09166 0.99960 2.08273 0.00933 3.09166 + C 15 -0.12169 0.99959 2.11227 0.00983 3.12169 + C 16 -0.09175 0.99960 2.08281 0.00934 3.09175 + C 17 -0.11344 0.99955 2.10450 0.00939 3.11344 + C 18 -0.05296 0.99955 2.04424 0.00917 3.05296 + C 19 -0.17713 0.99958 2.16701 0.01055 3.17713 + H 20 0.10707 0.00000 0.39164 0.00129 0.39293 + H 21 0.10250 0.00000 0.39682 0.00068 0.39750 + H 22 0.10710 0.00000 0.39231 0.00059 0.39290 + H 23 0.10363 0.00000 0.39578 0.00059 0.39637 + H 24 0.10875 0.00000 0.39048 0.00077 0.39125 + H 25 0.10760 0.00000 0.39120 0.00119 0.39240 + H 26 0.10201 0.00000 0.39713 0.00087 0.39799 + H 27 0.10379 0.00000 0.39531 0.00090 0.39621 + H 28 0.10402 0.00000 0.39538 0.00060 0.39598 + H 29 0.10482 0.00000 0.39457 0.00060 0.39518 + H 30 0.10396 0.00000 0.39544 0.00060 0.39604 + H 31 0.10367 0.00000 0.39551 0.00083 0.39633 + H 32 0.10410 0.00000 0.39522 0.00068 0.39590 + H 33 0.10911 0.00000 0.39018 0.00072 0.39089 + ======================================================================= + * Total * -1.00000 18.99177 45.80596 0.20227 65.00000 + + Natural Population + -------------------------------------------------------- + Core 18.99177 ( 99.9567% of 19) + Valence 45.80596 ( 99.5782% of 46) + Natural Minimal Basis 64.79773 ( 99.6888% of 65) + Natural Rydberg Basis 0.20227 ( 0.3112% of 65) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.55)2p( 2.01)3p( 0.01) + C 2 [core]2S( 0.46)2p( 1.56)3p( 0.01) + C 3 [core]2S( 0.50)2p( 1.69) + C 4 [core]2S( 0.49)2p( 1.57) + C 5 [core]2S( 0.49)2p( 1.70)3p( 0.01) + C 6 [core]2S( 0.49)2p( 1.57) + C 7 [core]2S( 0.49)2p( 1.68)3p( 0.01) + C 8 [core]2S( 0.46)2p( 1.56)3p( 0.01) + C 9 [core]2S( 0.49)2p( 1.69) + C 10 [core]2S( 0.48)2p( 1.56) + C 11 [core]2S( 0.46)2p( 1.65)3p( 0.01) + C 12 [core]2S( 0.45)2p( 1.55)3p( 0.01) + C 13 [core]2S( 0.48)2p( 1.62) + C 14 [core]2S( 0.49)2p( 1.60) + C 15 [core]2S( 0.49)2p( 1.62)3p( 0.01) + C 16 [core]2S( 0.49)2p( 1.60) + C 17 [core]2S( 0.48)2p( 1.62) + C 18 [core]2S( 0.48)2p( 1.56) + C 19 [core]2S( 0.49)2p( 1.67)3p( 0.01) + H 20 1S( 0.39) + H 21 1S( 0.40) + H 22 1S( 0.39) + H 23 1S( 0.40) + H 24 1S( 0.39) + H 25 1S( 0.39) + H 26 1S( 0.40) + H 27 1S( 0.40) + H 28 1S( 0.40) + H 29 1S( 0.39) + H 30 1S( 0.40) + H 31 1S( 0.40) + H 32 1S( 0.40) + H 33 1S( 0.39) + + + NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 0.90 60.28687 4.71313 19 35 0 11 10 9 0.03 + 2(2) 0.90 60.28687 4.71313 19 35 0 11 10 9 0.03 + 3(1) 0.80 62.55478 2.44522 19 43 0 3 2 9 0.03 + 4(2) 0.80 62.22907 2.77093 19 42 0 4 3 9 0.03 + 5(3) 0.80 62.26210 2.73790 19 42 0 4 3 9 0.03 + 6(4) 0.80 62.55478 2.44522 19 43 0 3 2 9 0.03 + 7(1) 0.70 62.78400 2.21600 19 44 0 2 0 9 0.03 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 18.99179 ( 99.957% of 19) + Valence Lewis 43.79221 ( 95.200% of 46) + ================== ============================ + Total Lewis 62.78400 ( 96.591% of 65) + ----------------------------------------------------- + Valence non-Lewis 2.08241 ( 3.204% of 65) + Rydberg non-Lewis 0.13359 ( 0.206% of 65) + ================== ============================ + Total non-Lewis 2.21600 ( 3.409% of 65) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (0.98996) BD ( 1) C 1 - C 2 + ( 46.84%) 0.6844* C 1 s( 40.08%)p 1.49( 59.85%)d 0.00( 0.05%) + f 0.00( 0.02%) + -0.0001 0.6330 0.0090 -0.0003 -0.0000 + 0.6533 -0.0181 -0.0058 0.4117 -0.0083 + 0.0012 -0.0427 -0.0024 0.0030 0.0183 + -0.0016 -0.0015 0.0009 -0.0028 -0.0028 + 0.0027 -0.0040 -0.0111 0.0014 0.0006 + -0.0045 -0.0038 -0.0007 -0.0001 0.0044 + 0.0102 + ( 53.16%) 0.7291* C 2 s( 33.26%)p 2.00( 66.65%)d 0.00( 0.09%) + f 0.00( 0.01%) + -0.0000 0.5766 0.0087 0.0004 0.0003 + -0.7354 -0.0084 0.0127 -0.3540 0.0092 + 0.0026 0.0084 0.0016 -0.0003 0.0121 + 0.0104 0.0016 -0.0015 -0.0012 0.0000 + 0.0207 0.0042 -0.0108 -0.0066 0.0002 + 0.0052 0.0021 0.0011 -0.0012 -0.0030 + -0.0047 + 2. (0.98993) BD ( 1) C 1 - C 8 + ( 46.78%) 0.6840* C 1 s( 40.31%)p 1.48( 59.63%)d 0.00( 0.05%) + f 0.00( 0.01%) + -0.0001 0.6348 0.0093 -0.0004 -0.0001 + -0.7440 0.0208 0.0054 0.2056 -0.0030 + 0.0026 0.0002 0.0034 -0.0033 -0.0137 + -0.0007 0.0003 0.0000 0.0008 0.0025 + 0.0124 -0.0045 -0.0114 0.0010 0.0005 + 0.0053 -0.0022 0.0002 -0.0001 -0.0102 + 0.0031 + ( 53.22%) 0.7295* C 8 s( 33.62%)p 1.97( 66.29%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0000 0.5798 0.0093 0.0004 0.0003 + 0.8039 0.0052 -0.0117 -0.1254 0.0111 + -0.0016 0.0242 -0.0029 0.0003 0.0009 + -0.0062 0.0019 -0.0003 0.0024 -0.0009 + 0.0237 0.0087 -0.0108 -0.0062 -0.0005 + -0.0055 0.0003 0.0000 -0.0020 0.0056 + -0.0007 + 3. (0.98889) BD ( 1) C 2 - C 3 + ( 50.43%) 0.7102* C 2 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5697 -0.0053 0.0005 -0.0000 + 0.0769 0.0110 0.0021 0.7736 -0.0039 + 0.0058 0.2651 -0.0056 0.0031 0.0017 + 0.0029 0.0005 0.0010 0.0088 0.0068 + -0.0103 -0.0116 -0.0060 -0.0041 -0.0024 + -0.0006 -0.0022 -0.0033 0.0006 -0.0021 + -0.0033 + ( 49.57%) 0.7040* C 3 s( 34.52%)p 1.89( 65.28%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0000 0.5875 -0.0055 -0.0008 -0.0003 + -0.1014 -0.0169 -0.0005 -0.7524 -0.0152 + 0.0096 -0.2753 -0.0018 0.0049 0.0030 + 0.0017 -0.0002 0.0019 0.0248 0.0028 + -0.0294 -0.0064 -0.0149 -0.0008 0.0070 + -0.0000 0.0038 0.0076 -0.0010 0.0041 + 0.0079 + 4. (0.80494) BD ( 2) C 2 - C 3 + ( 39.87%) 0.6314* C 2 s( 0.02%)p99.99( 99.93%)d 1.03( 0.02%) + f 1.28( 0.03%) + -0.0000 0.0141 0.0037 -0.0002 0.0001 + 0.1872 0.0032 -0.0003 -0.3441 -0.0006 + -0.0019 0.9196 -0.0036 0.0076 0.0010 + 0.0000 0.0025 0.0046 0.0056 0.0087 + 0.0026 0.0059 0.0026 0.0059 -0.0100 + -0.0054 0.0085 0.0047 0.0063 0.0029 + -0.0004 + ( 60.13%) 0.7755* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0001 0.0022 0.0042 -0.0001 0.0001 + 0.2047 -0.0061 0.0039 -0.3587 0.0049 + -0.0074 0.9100 -0.0172 0.0162 -0.0050 + -0.0018 0.0058 0.0025 -0.0043 -0.0046 + -0.0031 -0.0007 -0.0091 -0.0041 -0.0083 + -0.0054 0.0133 0.0004 0.0045 0.0004 + 0.0014 + 5. (0.98910) BD ( 1) C 2 - C 7 + ( 51.08%) 0.7147* C 2 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.06%) + f 0.00( 0.00%) + -0.0002 0.5847 -0.0008 -0.0017 -0.0001 + 0.6459 0.0093 0.0039 -0.3958 0.0128 + -0.0020 -0.2885 0.0045 -0.0018 -0.0167 + -0.0064 -0.0098 -0.0054 0.0041 0.0032 + 0.0095 0.0034 -0.0044 -0.0042 0.0038 + -0.0015 0.0012 -0.0017 0.0028 0.0010 + -0.0035 + ( 48.92%) 0.6994* C 7 s( 34.74%)p 1.87( 65.08%)d 0.00( 0.16%) + f 0.00( 0.02%) + 0.0000 0.5894 -0.0035 -0.0041 -0.0003 + -0.6646 -0.0272 0.0101 0.3579 -0.0055 + -0.0074 0.2830 0.0040 -0.0052 -0.0254 + -0.0050 -0.0200 -0.0028 0.0146 0.0002 + 0.0110 0.0036 -0.0149 -0.0001 -0.0071 + 0.0027 -0.0024 0.0033 -0.0068 -0.0012 + 0.0077 + 6. (0.99211) BD ( 1) C 3 - C 4 + ( 50.25%) 0.7088* C 3 s( 36.26%)p 1.75( 63.60%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6019 0.0179 0.0041 -0.0001 + 0.7016 0.0089 -0.0019 0.3777 0.0293 + 0.0036 -0.0104 0.0078 0.0029 0.0154 + 0.0080 -0.0066 0.0024 -0.0025 -0.0012 + 0.0260 0.0014 -0.0159 -0.0022 -0.0015 + -0.0053 -0.0040 -0.0014 0.0004 -0.0010 + 0.0063 + ( 49.75%) 0.7054* C 4 s( 36.11%)p 1.77( 63.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6008 0.0067 0.0033 -0.0002 + -0.7177 -0.0322 0.0048 -0.3461 0.0094 + 0.0041 0.0368 0.0109 0.0004 0.0278 + 0.0035 0.0001 -0.0014 0.0036 -0.0019 + 0.0092 0.0069 -0.0200 -0.0025 -0.0011 + 0.0070 0.0034 0.0020 -0.0001 -0.0025 + -0.0073 + 7. (0.98997) BD ( 1) C 3 - H 20 + ( 60.82%) 0.7799* C 3 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5398 0.0108 0.0038 -0.0003 + 0.6733 -0.0090 -0.0102 -0.3993 0.0024 + 0.0055 -0.3076 0.0018 0.0050 0.0183 + 0.0053 0.0127 0.0032 -0.0067 -0.0010 + -0.0100 -0.0021 0.0065 0.0000 0.0055 + -0.0030 0.0010 -0.0025 0.0056 0.0009 + -0.0043 + ( 39.18%) 0.6259* H 20 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0022 -0.0010 -0.0138 0.0086 + 0.0070 + 8. (0.99164) BD ( 1) C 4 - C 5 + ( 49.88%) 0.7063* C 4 s( 35.53%)p 1.81( 64.31%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5960 0.0076 0.0000 0.0000 + 0.6564 0.0315 -0.0052 -0.3606 0.0100 + 0.0021 -0.2849 -0.0030 0.0017 -0.0273 + -0.0022 -0.0166 -0.0032 0.0156 -0.0007 + 0.0024 0.0063 -0.0103 -0.0017 0.0057 + -0.0041 0.0007 -0.0038 0.0057 0.0018 + -0.0051 + ( 50.12%) 0.7079* C 5 s( 35.58%)p 1.81( 64.30%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.5965 0.0055 0.0006 -0.0001 + -0.6279 -0.0048 0.0054 0.4060 0.0339 + -0.0030 0.2872 0.0137 -0.0024 -0.0148 + -0.0085 -0.0160 -0.0040 0.0077 0.0023 + 0.0178 0.0014 -0.0133 -0.0005 -0.0047 + 0.0023 -0.0008 0.0018 -0.0061 0.0019 + 0.0049 + 9. (0.85062) BD ( 2) C 4 - C 5 + ( 40.20%) 0.6341* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0001 -0.0021 -0.0002 0.0002 0.0000 + 0.2105 -0.0017 0.0035 -0.3431 0.0045 + -0.0058 0.9148 -0.0115 0.0156 -0.0038 + -0.0045 0.0035 0.0062 -0.0075 -0.0062 + -0.0023 -0.0016 -0.0077 -0.0078 -0.0094 + -0.0069 0.0102 0.0033 0.0046 0.0014 + -0.0005 + ( 59.80%) 0.7733* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.02%) + 0.0000 0.0009 -0.0000 0.0001 0.0000 + 0.2010 -0.0052 0.0040 -0.3399 0.0091 + -0.0065 0.9180 -0.0233 0.0177 0.0021 + 0.0034 -0.0062 -0.0088 -0.0016 -0.0008 + -0.0020 -0.0020 0.0012 0.0037 -0.0080 + -0.0063 0.0110 0.0013 0.0029 0.0000 + 0.0002 + 10. (0.98869) BD ( 1) C 4 - H 21 + ( 60.29%) 0.7764* C 4 s( 28.31%)p 2.53( 71.60%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5319 -0.0111 -0.0033 0.0003 + 0.0760 -0.0021 -0.0016 0.7940 -0.0186 + -0.0069 0.2815 -0.0064 -0.0026 -0.0014 + 0.0032 0.0053 0.0001 0.0090 0.0049 + -0.0241 -0.0055 0.0023 -0.0045 -0.0086 + -0.0030 -0.0066 -0.0069 -0.0014 -0.0026 + -0.0005 + ( 39.71%) 0.6302* H 21 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0006 0.0008 -0.0013 -0.0220 + -0.0081 + 11. (0.99162) BD ( 1) C 5 - C 6 + ( 50.16%) 0.7082* C 5 s( 35.60%)p 1.81( 64.27%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5966 0.0056 0.0012 -0.0002 + -0.0454 0.0240 0.0009 -0.7528 -0.0235 + 0.0057 -0.2694 -0.0139 0.0019 0.0130 + -0.0016 0.0029 0.0006 0.0163 0.0043 + -0.0215 -0.0081 -0.0144 -0.0006 0.0046 + 0.0006 0.0027 0.0064 0.0005 -0.0006 + 0.0058 + ( 49.84%) 0.7060* C 6 s( 35.50%)p 1.81( 64.35%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5958 0.0072 0.0011 0.0001 + 0.0971 0.0270 -0.0008 0.7529 0.0203 + -0.0056 0.2569 0.0015 -0.0019 -0.0061 + 0.0053 -0.0036 0.0025 0.0209 0.0038 + -0.0238 -0.0078 -0.0121 -0.0027 -0.0053 + -0.0013 -0.0043 -0.0055 0.0016 -0.0044 + -0.0046 + 12. (0.98918) BD ( 1) C 5 - H 22 + ( 60.70%) 0.7791* C 5 s( 28.77%)p 2.47( 71.14%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5363 -0.0112 -0.0024 0.0002 + 0.7490 -0.0155 -0.0078 0.3867 -0.0080 + -0.0039 -0.0213 0.0005 0.0002 0.0189 + 0.0063 0.0046 -0.0008 -0.0097 0.0003 + 0.0135 0.0047 -0.0017 -0.0052 0.0006 + -0.0087 -0.0048 -0.0051 0.0029 0.0003 + 0.0039 + ( 39.30%) 0.6269* H 22 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0010 0.0010 -0.0207 -0.0105 + 0.0005 + 13. (0.99194) BD ( 1) C 6 - C 7 + ( 49.71%) 0.7051* C 6 s( 36.00%)p 1.77( 63.86%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5999 0.0064 0.0018 -0.0004 + -0.6965 -0.0111 0.0064 -0.3897 -0.0316 + 0.0022 0.0189 -0.0096 -0.0004 0.0186 + 0.0082 -0.0059 0.0007 0.0010 -0.0007 + 0.0219 0.0036 -0.0198 -0.0040 0.0000 + 0.0059 0.0038 0.0007 -0.0007 0.0010 + -0.0077 + ( 50.29%) 0.7091* C 7 s( 36.41%)p 1.74( 63.46%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.6033 0.0135 0.0029 -0.0001 + 0.7149 0.0320 -0.0013 0.3492 -0.0095 + -0.0031 -0.0146 -0.0108 -0.0011 0.0284 + 0.0037 0.0033 -0.0008 0.0030 -0.0032 + 0.0046 0.0082 -0.0170 -0.0012 0.0010 + -0.0057 -0.0023 -0.0013 -0.0001 0.0027 + 0.0061 + 14. (0.87472) BD ( 2) C 6 - C 7 + ( 42.09%) 0.6487* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + -0.0000 -0.0045 0.0012 -0.0010 0.0001 + 0.2093 -0.0041 0.0039 -0.3365 0.0053 + -0.0065 0.9174 -0.0161 0.0176 0.0043 + 0.0035 -0.0124 -0.0103 -0.0005 -0.0035 + -0.0036 -0.0034 0.0052 0.0023 -0.0097 + -0.0057 0.0113 0.0015 0.0052 0.0013 + 0.0010 + ( 57.91%) 0.7610* C 7 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0081 0.0023 -0.0006 0.0001 + 0.1955 -0.0071 0.0031 -0.3480 0.0071 + -0.0063 0.9161 -0.0194 0.0173 0.0018 + -0.0015 0.0052 0.0053 0.0091 0.0051 + 0.0053 0.0030 0.0049 0.0018 -0.0088 + -0.0075 0.0105 0.0032 0.0029 0.0003 + -0.0011 + 15. (0.98850) BD ( 1) C 6 - H 23 + ( 60.35%) 0.7769* C 6 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5332 -0.0106 -0.0029 0.0004 + 0.6774 -0.0158 -0.0062 -0.4060 0.0092 + 0.0032 -0.3009 0.0070 0.0025 -0.0229 + -0.0058 -0.0101 -0.0047 0.0012 0.0032 + 0.0086 0.0035 0.0026 -0.0037 0.0090 + -0.0059 0.0016 -0.0009 0.0069 0.0015 + -0.0008 + ( 39.65%) 0.6297* H 23 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0004 0.0011 -0.0186 0.0115 + 0.0084 + 16. (0.98849) BD ( 1) C 7 - H 24 + ( 60.87%) 0.7802* C 7 s( 28.79%)p 2.47( 71.12%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0004 -0.5365 0.0092 -0.0004 -0.0003 + 0.0712 -0.0020 0.0003 0.7918 -0.0148 + -0.0041 0.2809 -0.0056 -0.0007 -0.0049 + -0.0002 -0.0068 -0.0002 -0.0055 -0.0060 + 0.0205 0.0086 -0.0023 0.0034 -0.0084 + -0.0022 -0.0061 -0.0064 -0.0019 -0.0020 + -0.0007 + ( 39.13%) 0.6255* H 24 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0020 -0.0006 -0.0028 -0.0220 + -0.0076 + 17. (0.98873) BD ( 1) C 8 - C 9 + ( 50.35%) 0.7096* C 8 s( 32.26%)p 2.10( 67.69%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5680 -0.0059 0.0003 0.0000 + -0.2913 -0.0095 -0.0010 0.6906 -0.0069 + 0.0040 -0.3389 0.0061 -0.0031 -0.0088 + -0.0075 0.0046 0.0034 -0.0096 -0.0076 + -0.0053 -0.0079 -0.0051 -0.0022 0.0034 + 0.0006 -0.0010 0.0026 0.0028 0.0034 + 0.0004 + ( 49.65%) 0.7046* C 9 s( 34.42%)p 1.90( 65.37%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0000 0.5867 -0.0040 -0.0009 -0.0002 + 0.3124 0.0180 -0.0028 -0.6577 -0.0088 + 0.0084 0.3507 0.0027 -0.0050 -0.0169 + -0.0031 0.0094 0.0018 -0.0280 -0.0003 + -0.0261 0.0003 -0.0066 -0.0008 -0.0074 + -0.0013 0.0008 -0.0066 -0.0066 -0.0068 + 0.0010 + 18. (0.79724) BD ( 2) C 8 - C 9 + ( 39.63%) 0.6295* C 8 s( 0.02%)p99.99( 99.93%)d 1.03( 0.02%) + f 1.33( 0.03%) + -0.0000 -0.0138 -0.0037 -0.0001 -0.0001 + 0.0563 0.0026 -0.0007 0.4678 0.0014 + 0.0029 0.8816 -0.0038 0.0085 -0.0011 + -0.0037 -0.0038 -0.0060 0.0037 0.0052 + -0.0038 -0.0049 -0.0037 -0.0071 -0.0080 + -0.0012 -0.0100 0.0091 -0.0025 0.0019 + 0.0038 + ( 60.37%) 0.7770* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0028 -0.0042 -0.0000 -0.0001 + 0.0722 -0.0037 0.0014 0.4933 -0.0082 + 0.0098 0.8661 -0.0164 0.0156 -0.0021 + -0.0018 -0.0037 -0.0015 -0.0039 -0.0037 + 0.0065 0.0011 0.0097 0.0042 -0.0045 + -0.0002 -0.0153 0.0053 -0.0027 0.0015 + -0.0002 + 19. (0.98882) BD ( 1) C 8 - C 19 + ( 51.02%) 0.7143* C 8 s( 34.03%)p 1.94( 65.91%)d 0.00( 0.06%) + f 0.00( 0.00%) + -0.0002 0.5834 -0.0011 -0.0014 -0.0001 + -0.5143 -0.0127 -0.0014 -0.5363 0.0098 + -0.0028 0.3265 -0.0060 0.0018 0.0178 + 0.0070 -0.0097 -0.0046 -0.0065 -0.0048 + 0.0002 -0.0002 -0.0039 -0.0033 -0.0041 + 0.0006 0.0009 -0.0001 0.0033 0.0016 + -0.0031 + ( 48.98%) 0.6998* C 19 s( 34.63%)p 1.88( 65.18%)d 0.00( 0.17%) + f 0.00( 0.02%) + 0.0000 0.5885 -0.0032 -0.0032 -0.0003 + 0.5457 0.0265 -0.0083 0.5011 0.0018 + -0.0086 -0.3193 -0.0028 0.0052 0.0274 + 0.0047 -0.0168 -0.0028 -0.0218 0.0001 + -0.0049 0.0018 -0.0108 -0.0004 0.0077 + -0.0014 -0.0015 0.0005 -0.0080 -0.0040 + 0.0064 + 20. (0.99150) BD ( 1) C 9 - C 10 + ( 50.08%) 0.7077* C 9 s( 36.50%)p 1.74( 63.36%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6039 0.0169 0.0037 -0.0002 + -0.7798 -0.0180 0.0022 0.1549 0.0245 + 0.0043 -0.0213 -0.0110 -0.0032 -0.0002 + -0.0056 -0.0051 0.0031 0.0005 0.0014 + 0.0305 0.0033 -0.0170 -0.0014 0.0019 + 0.0060 -0.0015 0.0003 0.0014 -0.0049 + 0.0046 + ( 49.92%) 0.7065* C 10 s( 36.56%)p 1.73( 63.30%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6044 0.0159 0.0049 0.0004 + 0.7844 0.0239 -0.0004 -0.1293 0.0171 + 0.0040 0.0033 -0.0102 -0.0035 -0.0206 + 0.0020 0.0068 -0.0025 -0.0044 0.0027 + 0.0207 0.0078 -0.0177 -0.0019 0.0012 + -0.0067 0.0011 -0.0007 -0.0015 0.0071 + -0.0022 + 21. (0.98970) BD ( 1) C 9 - H 25 + ( 60.87%) 0.7802* C 9 s( 29.02%)p 2.44( 70.90%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0004 0.5385 -0.0114 -0.0032 0.0002 + 0.5348 -0.0074 -0.0080 0.5456 -0.0053 + -0.0075 -0.3537 0.0023 0.0058 0.0206 + 0.0031 -0.0127 -0.0020 -0.0112 -0.0008 + -0.0005 -0.0012 -0.0048 0.0007 0.0057 + -0.0016 -0.0004 0.0011 -0.0062 -0.0021 + 0.0034 + ( 39.13%) 0.6256* H 25 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0026 0.0008 -0.0109 -0.0112 + 0.0078 + 22. (0.98769) BD ( 1) C 10 - C 11 + ( 48.98%) 0.6999* C 10 s( 35.16%)p 1.84( 64.63%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5930 -0.0012 -0.0016 -0.0004 + -0.5377 -0.0183 0.0064 -0.4887 -0.0019 + 0.0075 0.3432 0.0011 -0.0050 0.0304 + 0.0017 -0.0188 -0.0014 -0.0219 -0.0005 + -0.0041 0.0013 -0.0107 -0.0002 -0.0065 + 0.0020 0.0006 -0.0000 0.0082 0.0037 + -0.0058 + ( 51.02%) 0.7143* C 11 s( 33.71%)p 1.97( 66.25%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0001 0.5806 0.0005 -0.0006 0.0002 + 0.5181 0.0071 0.0027 0.5515 -0.0091 + 0.0015 -0.2996 0.0095 -0.0018 0.0082 + 0.0098 -0.0071 -0.0048 -0.0050 -0.0045 + 0.0027 -0.0001 -0.0064 -0.0020 0.0018 + -0.0004 -0.0009 -0.0001 -0.0034 -0.0019 + 0.0023 + 23. (0.83040) BD ( 2) C 10 - C 11 + ( 39.77%) 0.6307* C 10 s( 0.01%)p99.99( 99.91%)d 4.05( 0.05%) + f 3.24( 0.04%) + -0.0002 -0.0106 -0.0012 -0.0008 0.0000 + 0.0866 0.0012 0.0008 0.4974 -0.0031 + 0.0074 0.8625 -0.0013 0.0123 -0.0072 + 0.0001 -0.0063 -0.0001 -0.0070 -0.0051 + 0.0064 0.0034 0.0145 0.0057 -0.0058 + -0.0059 -0.0154 0.0072 0.0006 -0.0023 + 0.0023 + ( 60.23%) 0.7761* C 11 s( 0.01%)p99.99( 99.97%)d 1.16( 0.01%) + f 1.03( 0.01%) + -0.0000 -0.0103 -0.0005 -0.0004 -0.0000 + 0.0581 0.0024 0.0017 0.4423 0.0070 + 0.0003 0.8948 0.0023 0.0048 0.0037 + 0.0042 0.0050 0.0058 -0.0013 0.0026 + 0.0009 -0.0012 0.0001 -0.0047 -0.0043 + -0.0012 -0.0085 0.0038 -0.0015 0.0002 + 0.0004 + 24. (0.98876) BD ( 1) C 10 - H 26 + ( 60.30%) 0.7765* C 10 s( 28.18%)p 2.55( 71.74%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5307 -0.0111 -0.0035 0.0001 + -0.2912 0.0058 0.0043 0.7038 -0.0098 + -0.0094 -0.3702 0.0033 0.0060 -0.0143 + -0.0020 0.0073 0.0018 -0.0164 -0.0026 + -0.0113 -0.0044 -0.0055 0.0007 0.0066 + 0.0014 -0.0007 0.0060 0.0041 0.0034 + -0.0006 + ( 39.70%) 0.6301* H 26 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0015 0.0007 0.0064 -0.0144 + 0.0083 + 25. (0.98657) BD ( 1) C 11 - C 12 + ( 50.26%) 0.7089* C 11 s( 32.49%)p 2.08( 67.43%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5700 -0.0043 0.0005 -0.0003 + -0.8070 -0.0113 0.0124 0.1499 0.0021 + -0.0024 -0.0152 -0.0002 0.0003 -0.0074 + -0.0042 0.0019 0.0003 0.0059 -0.0004 + 0.0186 0.0114 -0.0083 -0.0065 0.0003 + 0.0066 -0.0012 0.0003 0.0017 -0.0068 + 0.0042 + ( 49.74%) 0.7053* C 12 s( 32.08%)p 2.11( 67.84%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5664 -0.0034 0.0006 -0.0002 + 0.8095 0.0114 -0.0130 -0.1504 -0.0021 + 0.0023 0.0149 0.0002 -0.0002 -0.0082 + -0.0026 0.0004 0.0005 -0.0020 0.0010 + 0.0217 0.0067 -0.0087 -0.0058 -0.0004 + -0.0077 0.0015 0.0008 0.0009 0.0063 + -0.0039 + 26. (0.98767) BD ( 1) C 11 - C 18 + ( 51.06%) 0.7146* C 11 s( 33.74%)p 1.96( 66.22%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0001 0.5809 0.0014 -0.0011 0.0000 + 0.2756 0.0096 0.0027 -0.6907 0.0057 + -0.0023 0.3301 -0.0088 0.0021 -0.0080 + -0.0067 0.0060 0.0028 -0.0067 -0.0057 + -0.0060 -0.0065 -0.0039 -0.0016 -0.0018 + 0.0006 0.0005 -0.0022 -0.0019 -0.0027 + 0.0010 + ( 48.94%) 0.6996* C 18 s( 35.09%)p 1.84( 64.70%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5924 -0.0027 -0.0032 -0.0006 + -0.3122 -0.0192 0.0047 0.6563 0.0101 + -0.0108 -0.3438 -0.0028 0.0057 -0.0171 + -0.0044 0.0083 0.0025 -0.0294 -0.0020 + -0.0211 -0.0025 -0.0124 -0.0000 0.0076 + 0.0003 -0.0012 0.0059 0.0056 0.0074 + -0.0009 + 27. (0.98800) BD ( 1) C 12 - C 13 + ( 50.82%) 0.7129* C 12 s( 33.94%)p 1.95( 66.02%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5826 0.0021 -0.0007 0.0001 + -0.5208 -0.0069 -0.0048 -0.6179 0.0106 + -0.0024 -0.0835 0.0055 -0.0014 0.0154 + 0.0071 0.0041 0.0002 0.0014 0.0018 + 0.0002 -0.0011 -0.0092 -0.0029 0.0007 + 0.0017 0.0029 0.0002 -0.0016 0.0032 + -0.0024 + ( 49.18%) 0.7013* C 13 s( 35.39%)p 1.82( 64.41%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5949 -0.0027 -0.0015 -0.0005 + 0.5437 0.0219 -0.0058 0.5779 0.0027 + -0.0096 0.1180 0.0000 -0.0017 0.0324 + 0.0067 0.0061 0.0008 0.0075 0.0010 + -0.0066 -0.0006 -0.0239 -0.0011 -0.0029 + -0.0049 -0.0063 -0.0006 0.0029 -0.0065 + 0.0059 + 28. (0.81679) BD ( 2) C 12 - C 13 + ( 47.95%) 0.6925* C 12 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.01%) + 0.0000 -0.0076 -0.0009 0.0002 -0.0000 + -0.0339 -0.0033 -0.0027 -0.1127 -0.0057 + 0.0009 0.9928 0.0007 0.0060 0.0014 + 0.0019 -0.0109 -0.0072 0.0001 -0.0078 + 0.0003 -0.0006 -0.0013 -0.0024 -0.0114 + 0.0012 0.0034 -0.0000 -0.0007 0.0004 + 0.0001 + ( 52.05%) 0.7214* C 13 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + -0.0000 -0.0061 -0.0012 -0.0003 0.0000 + -0.0441 -0.0004 -0.0007 -0.1534 0.0041 + -0.0033 0.9865 -0.0138 0.0183 -0.0027 + 0.0001 0.0036 0.0000 0.0133 0.0082 + 0.0025 0.0006 0.0048 0.0017 -0.0168 + 0.0029 0.0065 0.0011 0.0043 0.0009 + -0.0005 + 29. (0.98796) BD ( 1) C 12 - C 17 + ( 50.82%) 0.7129* C 12 s( 33.92%)p 1.95( 66.04%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5824 0.0020 -0.0006 0.0001 + -0.2671 -0.0100 -0.0038 0.7630 -0.0076 + 0.0036 0.0818 -0.0059 0.0015 -0.0118 + -0.0047 -0.0030 0.0003 0.0021 0.0014 + -0.0101 -0.0057 -0.0094 -0.0029 -0.0008 + 0.0006 -0.0033 -0.0009 -0.0009 0.0036 + -0.0018 + ( 49.18%) 0.7013* C 17 s( 35.40%)p 1.82( 64.40%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5950 -0.0027 -0.0016 -0.0005 + 0.3032 0.0195 -0.0022 -0.7361 -0.0102 + 0.0109 -0.0978 0.0006 0.0019 -0.0199 + -0.0046 -0.0023 -0.0006 0.0079 0.0010 + -0.0266 -0.0049 -0.0243 -0.0012 0.0024 + -0.0024 0.0079 0.0020 0.0014 -0.0084 + 0.0031 + 30. (0.99103) BD ( 1) C 13 - C 14 + ( 50.22%) 0.7086* C 13 s( 36.11%)p 1.77( 63.76%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6007 0.0152 0.0045 0.0003 + -0.7876 -0.0230 0.0002 0.1268 -0.0202 + -0.0045 -0.0117 -0.0028 -0.0015 -0.0226 + 0.0010 -0.0013 0.0009 0.0005 -0.0009 + 0.0182 0.0095 -0.0179 -0.0011 0.0011 + 0.0068 0.0001 -0.0006 -0.0006 -0.0064 + 0.0010 + ( 49.78%) 0.7056* C 14 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0057 0.0022 -0.0003 + 0.7809 0.0193 -0.0070 -0.1682 -0.0297 + -0.0004 0.0168 -0.0035 -0.0000 -0.0017 + -0.0057 0.0027 -0.0005 0.0009 -0.0005 + 0.0285 0.0052 -0.0211 -0.0016 -0.0003 + -0.0078 0.0018 0.0005 0.0003 0.0053 + -0.0052 + 31. (0.98896) BD ( 1) C 13 - H 27 + ( 60.44%) 0.7774* C 13 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5328 0.0104 0.0033 -0.0002 + -0.2807 0.0066 0.0042 0.7903 -0.0095 + -0.0112 0.1071 0.0004 -0.0020 0.0150 + 0.0041 0.0018 0.0011 -0.0051 -0.0015 + 0.0150 0.0063 0.0111 0.0015 -0.0025 + 0.0029 -0.0075 -0.0025 -0.0012 0.0046 + -0.0030 + ( 39.56%) 0.6290* H 27 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0016 -0.0010 0.0062 -0.0168 + -0.0029 + 32. (0.99146) BD ( 1) C 14 - C 15 + ( 50.01%) 0.7072* C 14 s( 35.68%)p 1.80( 64.17%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5973 0.0075 0.0002 0.0000 + -0.2996 -0.0317 0.0026 0.7369 0.0125 + -0.0046 0.0881 -0.0001 -0.0003 -0.0095 + -0.0075 -0.0010 -0.0010 0.0076 0.0003 + -0.0298 -0.0012 -0.0174 -0.0021 -0.0020 + 0.0043 -0.0071 -0.0017 -0.0015 0.0065 + -0.0013 + ( 49.99%) 0.7070* C 15 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5969 0.0061 0.0008 -0.0001 + 0.2454 -0.0175 -0.0021 -0.7572 -0.0317 + 0.0059 -0.0860 -0.0050 0.0007 -0.0226 + -0.0036 -0.0020 -0.0006 0.0053 0.0014 + -0.0127 -0.0088 -0.0200 -0.0020 0.0019 + -0.0023 0.0065 0.0022 0.0011 -0.0043 + 0.0052 + 33. (0.83339) BD ( 2) C 14 - C 15 + ( 48.00%) 0.6928* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0026 -0.0001 -0.0004 0.0000 + -0.0485 0.0010 -0.0013 -0.1358 0.0028 + -0.0024 0.9889 -0.0181 0.0183 -0.0005 + -0.0008 0.0037 0.0003 0.0097 0.0107 + 0.0014 0.0012 0.0027 0.0026 -0.0153 + 0.0015 0.0050 0.0012 -0.0017 -0.0003 + 0.0002 + ( 52.00%) 0.7211* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0004 -0.0001 -0.0003 -0.0000 + -0.0437 0.0009 -0.0008 -0.1270 0.0034 + -0.0024 0.9903 -0.0212 0.0189 -0.0009 + -0.0005 0.0091 0.0074 -0.0042 -0.0077 + -0.0012 -0.0012 -0.0002 -0.0012 -0.0150 + 0.0018 0.0053 -0.0006 0.0002 0.0001 + 0.0001 + 34. (0.98870) BD ( 1) C 14 - H 28 + ( 60.40%) 0.7772* C 14 s( 28.39%)p 2.52( 71.52%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5327 0.0108 0.0026 -0.0003 + 0.5427 -0.0126 -0.0056 0.6383 -0.0147 + -0.0056 0.1129 -0.0025 -0.0013 -0.0251 + -0.0062 -0.0031 -0.0013 -0.0022 -0.0015 + 0.0075 -0.0005 -0.0016 0.0056 -0.0041 + -0.0081 -0.0088 -0.0011 0.0027 -0.0010 + 0.0014 + ( 39.60%) 0.6293* H 28 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0007 -0.0009 -0.0146 -0.0179 + -0.0033 + 35. (0.99146) BD ( 1) C 15 - C 16 + ( 49.99%) 0.7070* C 15 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5969 0.0061 0.0007 -0.0001 + 0.4978 -0.0051 -0.0041 0.6187 0.0359 + -0.0048 0.1016 0.0045 -0.0008 0.0252 + 0.0085 0.0051 0.0010 0.0050 0.0013 + 0.0056 -0.0042 -0.0197 -0.0020 -0.0023 + -0.0044 -0.0052 -0.0009 0.0025 -0.0066 + 0.0013 + ( 50.01%) 0.7072* C 16 s( 35.68%)p 1.80( 64.17%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5973 0.0076 0.0001 0.0000 + -0.5411 -0.0340 0.0040 -0.5806 -0.0003 + 0.0034 -0.1032 -0.0012 0.0004 0.0268 + 0.0063 0.0040 0.0014 0.0075 0.0001 + -0.0159 0.0042 -0.0173 -0.0019 0.0025 + 0.0064 0.0050 0.0000 -0.0026 0.0041 + -0.0051 + 36. (0.98897) BD ( 1) C 15 - H 29 + ( 60.48%) 0.7777* C 15 s( 28.67%)p 2.49( 71.24%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5353 0.0104 0.0017 -0.0003 + 0.8294 -0.0181 -0.0085 -0.1545 0.0034 + 0.0016 0.0166 -0.0004 -0.0001 0.0089 + 0.0028 0.0002 -0.0003 0.0035 -0.0001 + -0.0234 -0.0073 -0.0005 0.0055 -0.0006 + -0.0122 0.0023 0.0012 0.0019 0.0022 + -0.0014 + ( 39.52%) 0.6287* H 29 s( 99.94%)p 0.00( 0.06%) + -0.9997 0.0006 -0.0010 -0.0231 0.0043 + -0.0005 + 37. (0.99104) BD ( 1) C 16 - C 17 + ( 49.78%) 0.7056* C 16 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0057 0.0023 -0.0003 + 0.7892 0.0286 -0.0064 -0.1239 0.0208 + 0.0029 0.0123 0.0044 -0.0003 -0.0179 + 0.0008 0.0001 0.0007 0.0011 -0.0006 + 0.0223 0.0077 -0.0211 -0.0016 -0.0004 + -0.0080 0.0011 0.0006 0.0003 0.0070 + -0.0025 + ( 50.22%) 0.7087* C 17 s( 36.11%)p 1.77( 63.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6007 0.0153 0.0046 0.0003 + -0.7803 -0.0142 0.0015 0.1654 0.0272 + 0.0040 -0.0196 0.0021 0.0016 0.0045 + -0.0071 0.0035 -0.0008 0.0001 -0.0007 + 0.0285 0.0065 -0.0178 -0.0012 -0.0005 + 0.0064 -0.0026 -0.0005 -0.0004 -0.0037 + 0.0053 + 38. (0.84074) BD ( 2) C 16 - C 17 + ( 48.19%) 0.6942* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0010 0.0004 0.0005 -0.0000 + -0.0380 0.0013 -0.0002 -0.1394 0.0023 + -0.0027 0.9889 -0.0181 0.0182 -0.0001 + -0.0016 0.0084 0.0085 -0.0083 -0.0061 + -0.0012 -0.0013 -0.0013 -0.0010 -0.0158 + 0.0024 0.0051 0.0025 0.0008 0.0003 + -0.0002 + ( 51.81%) 0.7198* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0001 0.0055 -0.0000 0.0008 -0.0001 + -0.0518 0.0026 -0.0019 -0.1477 0.0045 + -0.0044 0.9869 -0.0176 0.0236 0.0010 + 0.0016 -0.0063 -0.0116 -0.0075 -0.0009 + -0.0044 0.0019 -0.0039 -0.0009 -0.0157 + 0.0011 0.0063 -0.0009 -0.0037 -0.0007 + 0.0009 + 39. (0.98870) BD ( 1) C 16 - H 30 + ( 60.39%) 0.7771* C 16 s( 28.38%)p 2.52( 71.52%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5326 -0.0108 -0.0025 0.0003 + -0.2807 0.0065 0.0033 0.7911 -0.0183 + -0.0073 0.1002 -0.0022 -0.0011 -0.0137 + -0.0050 -0.0029 -0.0003 0.0025 0.0015 + -0.0224 -0.0038 0.0015 -0.0057 -0.0036 + 0.0045 -0.0113 -0.0027 -0.0006 0.0018 + -0.0002 + ( 39.61%) 0.6293* H 30 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0007 0.0009 0.0073 -0.0219 + -0.0028 + 40. (0.98896) BD ( 1) C 17 - H 31 + ( 60.42%) 0.7773* C 17 s( 28.39%)p 2.52( 71.53%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5327 -0.0103 -0.0033 0.0002 + 0.5422 -0.0097 -0.0076 0.6375 -0.0066 + -0.0087 0.1210 -0.0000 -0.0023 0.0211 + 0.0073 0.0041 0.0016 0.0048 0.0012 + -0.0011 -0.0020 -0.0109 -0.0014 -0.0028 + -0.0053 -0.0059 -0.0009 0.0029 -0.0047 + 0.0026 + ( 39.58%) 0.6291* H 31 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0015 0.0010 -0.0117 -0.0135 + -0.0032 + 41. (0.99139) BD ( 1) C 18 - C 19 + ( 49.88%) 0.7062* C 18 s( 36.41%)p 1.74( 63.45%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6032 0.0139 0.0035 0.0000 + 0.7781 0.0170 -0.0032 -0.1667 -0.0249 + -0.0021 0.0118 0.0115 0.0011 0.0003 + -0.0064 -0.0055 0.0026 -0.0025 0.0015 + 0.0293 0.0058 -0.0189 -0.0025 -0.0010 + -0.0061 0.0017 0.0008 -0.0015 0.0052 + -0.0057 + ( 50.12%) 0.7080* C 19 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.6052 0.0128 0.0026 -0.0002 + -0.7835 -0.0295 0.0029 0.1280 -0.0168 + -0.0030 -0.0269 0.0120 0.0013 -0.0189 + 0.0010 0.0066 -0.0013 -0.0033 0.0029 + 0.0202 0.0081 -0.0164 -0.0018 -0.0002 + 0.0058 -0.0006 0.0004 0.0003 -0.0068 + 0.0018 + 42. (0.88116) BD ( 2) C 18 - C 19 + ( 42.25%) 0.6500* C 18 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.03%) + 0.0000 0.0096 -0.0004 0.0018 -0.0000 + 0.0836 -0.0029 0.0014 0.4862 -0.0084 + 0.0106 0.8690 -0.0137 0.0199 0.0058 + 0.0064 0.0110 0.0107 0.0017 -0.0010 + -0.0030 0.0022 -0.0056 -0.0011 -0.0063 + 0.0002 -0.0150 0.0063 -0.0037 0.0023 + 0.0006 + ( 57.75%) 0.7599* C 19 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 0.0089 -0.0017 0.0008 -0.0002 + 0.0561 -0.0042 0.0005 0.4843 -0.0105 + 0.0090 0.8723 -0.0181 0.0175 -0.0034 + -0.0034 -0.0082 -0.0057 0.0052 0.0030 + -0.0051 -0.0020 -0.0062 -0.0030 -0.0061 + -0.0032 -0.0131 0.0067 -0.0006 -0.0007 + 0.0021 + 43. (0.98736) BD ( 1) C 18 - H 32 + ( 60.39%) 0.7771* C 18 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5330 0.0080 0.0005 -0.0006 + 0.5360 -0.0118 -0.0024 0.5500 -0.0102 + -0.0034 -0.3534 0.0059 -0.0002 -0.0199 + -0.0074 0.0116 0.0043 0.0018 0.0059 + -0.0011 0.0022 -0.0014 0.0021 0.0099 + -0.0044 -0.0000 0.0037 -0.0073 0.0006 + 0.0020 + ( 39.61%) 0.6294* H 32 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0013 -0.0008 -0.0159 -0.0142 + 0.0101 + 44. (0.98818) BD ( 1) C 19 - H 33 + ( 60.90%) 0.7804* C 19 s( 28.67%)p 2.49( 71.25%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5353 0.0089 -0.0000 -0.0003 + -0.2853 0.0062 0.0013 0.7042 -0.0135 + -0.0042 -0.3672 0.0073 0.0019 0.0134 + 0.0041 -0.0091 -0.0018 0.0055 0.0060 + 0.0174 0.0046 -0.0055 0.0027 0.0099 + 0.0035 -0.0019 0.0066 0.0027 0.0005 + 0.0022 + ( 39.10%) 0.6253* H 33 s( 99.95%)p 0.00( 0.05%) + -0.9997 -0.0019 -0.0006 0.0087 -0.0189 + 0.0099 + 45. (0.99959) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 -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 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 46. (0.99952) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 -0.0000 + 0.0001 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 + 47. (0.99957) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0003 0.0000 0.0000 0.0002 -0.0000 + -0.0000 0.0001 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 -0.0000 + 0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 + 48. (0.99960) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0003 -0.0000 + -0.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 49. (0.99960) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0003 -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 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 50. (0.99960) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0003 -0.0000 -0.0000 -0.0002 0.0000 + 0.0000 -0.0001 0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 51. (0.99958) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 0.0000 0.0000 + -0.0000 0.0000 -0.0000 -0.0003 0.0000 + 0.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 52. (0.99952) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 -0.0000 + -0.0001 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 0.0000 0.0000 0.0000 + -0.0000 + 53. (0.99957) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0002 -0.0000 -0.0000 0.0002 -0.0000 + -0.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 + 54. (0.99955) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 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 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 + 55. (0.99954) CR ( 1) C 11 s(100.00%) + 1.0000 0.0001 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 0.0000 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 56. (0.99953) CR ( 1) C 12 s(100.00%) + 1.0000 0.0001 0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 + 57. (0.99955) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0001 -0.0000 -0.0000 -0.0003 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 0.0000 -0.0000 + 0.0000 + 58. (0.99960) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0003 0.0000 + 0.0000 -0.0001 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 + 59. (0.99959) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0003 0.0000 0.0000 0.0001 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 60. (0.99960) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0003 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 + 61. (0.99955) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0002 -0.0000 -0.0000 0.0003 -0.0000 + -0.0000 0.0001 -0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 + 62. (0.99955) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0003 0.0000 + 0.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 + 63. (0.99958) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 0.0000 0.0000 + 0.0001 -0.0000 -0.0000 -0.0003 0.0000 + 0.0000 0.0001 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 + 64. (0.91022) LP ( 1) C 1 s( 19.61%)p 4.10( 80.37%)d 0.00( 0.01%) + f 0.00( 0.01%) + -0.0002 0.4421 -0.0241 -0.0015 -0.0003 + 0.1329 0.0058 -0.0002 -0.8833 -0.0363 + 0.0004 0.0674 0.0023 0.0000 -0.0008 + 0.0008 -0.0001 -0.0022 0.0008 0.0004 + -0.0034 0.0028 0.0090 0.0048 -0.0008 + -0.0005 0.0041 -0.0002 0.0013 0.0029 + -0.0062 + 65. (0.72037) LP ( 2) C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.01%) + f 0.00( 0.02%) + 0.0000 0.0029 -0.0001 0.0000 -0.0000 + -0.0193 -0.0001 -0.0003 -0.0774 -0.0012 + -0.0004 -0.9966 -0.0089 -0.0063 0.0005 + -0.0015 0.0014 0.0005 -0.0068 -0.0032 + 0.0003 0.0007 0.0008 0.0004 0.0115 + 0.0006 0.0011 -0.0092 -0.0028 -0.0008 + -0.0014 + 66. (0.00342) RY*( 1) C 1 s( 1.44%)p66.82( 96.11%)d 1.70( 2.45%) + f 0.00( 0.00%) + 0.0000 0.0217 0.1179 -0.0005 -0.0032 + 0.0045 -0.1440 0.0044 -0.0330 0.9675 + -0.0286 0.0018 -0.0492 0.0030 0.0406 + -0.0102 -0.0072 0.0269 0.0076 0.0046 + 0.1389 -0.0387 -0.0010 0.0325 -0.0010 + -0.0021 0.0004 0.0006 -0.0045 0.0006 + -0.0015 + 67. (0.00196) RY*( 2) C 1 s( 0.00%)p 1.00( 98.19%)d 0.02( 1.78%) + f 0.00( 0.03%) + 0.0000 0.0002 0.0032 0.0045 -0.0006 + 0.0022 0.2420 -0.0231 0.0006 -0.0132 + -0.0043 0.0082 -0.9589 -0.0556 0.0483 + -0.0377 -0.0185 -0.0064 0.1065 0.0402 + -0.0191 0.0086 -0.0142 -0.0048 0.0143 + 0.0012 0.0036 0.0021 0.0013 -0.0060 + -0.0041 + 68. (0.00090) RY*( 3) C 1 s( 0.06%)p99.99( 94.66%)d77.69( 5.02%) + f 3.93( 0.25%) + -0.0000 0.0009 0.0186 -0.0172 -0.0018 + -0.0213 -0.9272 -0.0671 -0.0035 -0.1526 + -0.0278 0.0028 -0.2239 -0.0875 -0.1899 + -0.0627 0.0050 -0.0014 0.0613 0.0561 + 0.0551 0.0153 -0.0044 -0.0047 -0.0114 + -0.0150 -0.0031 0.0086 -0.0106 -0.0415 + -0.0165 + 69. (0.00034) RY*( 4) C 1 s( 24.57%)p 0.19( 4.75%)d 2.84( 69.84%) + f 0.03( 0.84%) + 0.0000 -0.0037 0.4955 0.0092 -0.0093 + 0.0024 0.0184 -0.0365 -0.0131 -0.0714 + 0.2008 0.0011 0.0070 0.0123 0.0928 + 0.0127 0.8041 0.0955 0.1211 0.0207 + 0.1300 0.0250 -0.0349 0.0101 -0.0041 + 0.0033 0.0257 0.0180 -0.0737 -0.0230 + 0.0381 + 70. (0.00014) RY*( 5) C 1 s( 0.94%)p25.44( 23.81%)d78.52( 73.51%) + f 1.85( 1.74%) + 0.0000 -0.0005 0.0951 -0.0177 -0.0020 + 0.0277 0.2253 -0.2355 0.0018 0.0251 + -0.0608 -0.0003 0.0711 -0.3489 -0.7665 + 0.0832 -0.0334 -0.0450 0.2098 0.2092 + 0.2179 -0.0375 -0.0210 -0.0208 0.0483 + 0.0280 0.0043 -0.0711 -0.0348 -0.0792 + -0.0409 + 71. (0.00011) RY*( 6) C 1 s( 69.91%)p 0.05( 3.23%)d 0.32( 22.69%) + f 0.06( 4.18%) + 0.0000 -0.0034 0.7819 -0.2925 -0.0462 + 0.0008 0.0159 0.0061 -0.0194 -0.0932 + -0.1326 0.0008 0.0078 0.0725 0.0569 + -0.0611 -0.4542 -0.0148 -0.0859 -0.0147 + -0.0702 -0.0122 0.0189 -0.0183 -0.0148 + 0.0111 -0.0267 0.0497 -0.1560 -0.0955 + 0.0695 + 72. (0.00006) RY*( 7) C 1 s( 36.76%)p 0.01( 0.38%)d 1.39( 50.99%) + f 0.32( 11.87%) + 73. (0.00006) RY*( 8) C 1 s( 0.84%)p28.12( 23.63%)d53.58( 45.01%) + f36.32( 30.52%) + 74. (0.00003) RY*( 9) C 1 s( 4.34%)p13.58( 58.89%)d 6.30( 27.33%) + f 2.18( 9.45%) + 75. (0.00003) RY*(10) C 1 s( 1.23%)p24.65( 30.26%)d33.54( 41.17%) + f22.28( 27.35%) + 76. (0.00001) RY*(11) C 1 s( 0.41%)p22.64( 9.26%)d99.99( 85.79%) + f11.10( 4.54%) + 77. (0.00001) RY*(12) C 1 s( 0.42%)p99.99( 63.92%)d44.27( 18.65%) + f40.37( 17.01%) + 78. (0.00000) RY*(13) C 1 s( 0.06%)p16.87( 0.95%)d99.99( 98.01%) + f17.60( 0.99%) + 79. (0.00000) RY*(14) C 1 s( 0.41%)p 3.37( 1.39%)d99.99( 91.41%) + f16.45( 6.79%) + 80. (0.00000) RY*(15) C 1 s( 98.06%)p 0.01( 1.27%)d 0.00( 0.21%) + f 0.00( 0.47%) + 81. (0.00000) RY*(16) C 1 s( 7.79%)p 0.70( 5.42%)d10.84( 84.44%) + f 0.30( 2.35%) + 82. (0.00001) RY*(17) C 1 s( 4.07%)p 1.44( 5.88%)d21.64( 88.10%) + f 0.48( 1.95%) + 83. (0.00001) RY*(18) C 1 s( 1.42%)p 4.33( 6.13%)d64.11( 90.86%) + f 1.12( 1.59%) + 84. (0.00001) RY*(19) C 1 s( 33.13%)p 0.21( 7.07%)d 1.74( 57.75%) + f 0.06( 2.06%) + 85. (0.00000) RY*(20) C 1 s( 0.02%)p41.66( 0.75%)d28.03( 0.50%) + f99.99( 98.73%) + 86. (0.00001) RY*(21) C 1 s( 0.01%)p 1.00( 0.19%)d 4.09( 0.76%) + f99.99( 99.04%) + 87. (0.00000) RY*(22) C 1 s( 0.05%)p 9.15( 0.42%)d 9.78( 0.45%) + f99.99( 99.09%) + 88. (0.00000) RY*(23) C 1 s( 0.04%)p99.99( 4.76%)d99.99( 23.41%) + f99.99( 71.80%) + 89. (0.00001) RY*(24) C 1 s( 2.71%)p 4.25( 11.51%)d 0.22( 0.61%) + f31.44( 85.18%) + 90. (0.00001) RY*(25) C 1 s( 0.38%)p99.99( 46.55%)d14.13( 5.33%) + f99.99( 47.74%) + 91. (0.00001) RY*(26) C 1 s( 10.96%)p 0.08( 0.84%)d 1.26( 13.82%) + f 6.78( 74.38%) + 92. (0.00414) RY*( 1) C 2 s( 0.38%)p99.99( 94.63%)d13.05( 4.97%) + f 0.05( 0.02%) + -0.0000 -0.0113 0.0573 -0.0199 -0.0007 + -0.0166 0.8974 0.0374 0.0009 0.3660 + -0.0619 -0.0003 0.0364 0.0117 -0.1256 + -0.1544 -0.0173 -0.0039 0.0439 0.0529 + 0.0542 0.0055 -0.0251 0.0379 -0.0005 + -0.0022 0.0041 0.0022 0.0119 -0.0022 + -0.0046 + 93. (0.00171) RY*( 2) C 2 s( 9.44%)p 6.69( 63.13%)d 2.86( 26.99%) + f 0.05( 0.44%) + 0.0000 0.0065 0.3072 0.0015 0.0044 + -0.0017 0.2321 0.1852 -0.0016 -0.7167 + -0.1196 -0.0072 0.1131 0.0477 -0.0462 + -0.0829 0.1237 0.0229 0.0867 0.0020 + -0.1297 0.4687 -0.0257 0.0176 -0.0499 + 0.0093 -0.0024 0.0166 0.0218 -0.0325 + 0.0058 + 94. (0.00147) RY*( 3) C 2 s( 41.67%)p 0.95( 39.58%)d 0.44( 18.18%) + f 0.01( 0.56%) + 0.0000 -0.0033 0.6451 0.0245 -0.0013 + 0.0054 -0.2551 0.0988 0.0141 0.5062 + -0.1521 0.0024 0.2001 -0.0363 -0.1416 + 0.1283 0.1479 -0.0000 0.1544 -0.0767 + -0.1634 0.2495 0.0461 -0.0514 -0.0408 + -0.0043 -0.0320 -0.0194 -0.0130 -0.0471 + 0.0117 + 95. (0.00105) RY*( 4) C 2 s( 2.24%)p27.06( 60.67%)d16.31( 36.55%) + f 0.24( 0.53%) + 0.0000 0.0016 0.1484 0.0196 0.0007 + -0.0034 0.0189 0.0071 -0.0000 0.0023 + -0.0527 0.0054 -0.6931 -0.3509 -0.1034 + -0.0277 -0.3776 -0.3129 -0.1141 -0.2338 + -0.1287 0.1660 0.0362 -0.0207 -0.0121 + 0.0178 -0.0390 0.0192 0.0025 -0.0544 + 0.0059 + 96. (0.00057) RY*( 5) C 2 s( 1.42%)p11.61( 16.50%)d56.23( 79.92%) + f 1.52( 2.16%) + -0.0000 -0.0087 0.0068 0.1187 0.0012 + -0.0073 0.0178 0.0826 0.0014 -0.1099 + 0.3211 0.0017 -0.0929 0.1843 -0.7197 + 0.3842 -0.0997 0.1445 0.1676 -0.0576 + 0.2236 -0.0697 0.0228 -0.1267 0.0822 + -0.0628 -0.0068 -0.0428 0.0766 -0.0410 + -0.0380 + 97. (0.00050) RY*( 6) C 2 s( 31.01%)p 0.76( 23.43%)d 1.44( 44.62%) + f 0.03( 0.94%) + -0.0000 -0.0029 0.5512 -0.0791 0.0072 + 0.0095 0.0025 -0.3275 0.0057 -0.1154 + 0.0832 -0.0067 -0.2856 0.1583 0.1807 + -0.0856 0.1071 0.0449 0.0377 0.1067 + 0.5034 -0.2462 -0.1939 0.1681 0.0489 + -0.0055 0.0082 0.0510 0.0099 -0.0043 + 0.0648 + 98. (0.00037) RY*( 7) C 2 s( 5.90%)p 5.54( 32.69%)d10.30( 60.75%) + f 0.11( 0.66%) + 0.0000 -0.0004 0.2386 0.0447 0.0085 + -0.0013 0.0167 -0.1369 0.0062 -0.0862 + 0.1271 0.0093 0.5241 -0.0976 0.0045 + -0.0026 -0.6787 -0.0383 -0.3638 -0.0417 + 0.0607 -0.0695 -0.0512 0.0141 0.0065 + -0.0323 0.0153 0.0119 0.0277 -0.0612 + 0.0244 + 99. (0.00023) RY*( 8) C 2 s( 1.52%)p 3.63( 5.51%)d61.01( 92.66%) + f 0.20( 0.31%) + 0.0000 0.0048 -0.0518 0.1114 -0.0081 + -0.0053 0.0117 -0.2283 0.0011 0.0281 + 0.0287 -0.0094 -0.0220 -0.0255 0.0199 + 0.3248 -0.1114 -0.1836 0.1191 0.5830 + -0.0370 0.2405 0.3440 0.4929 0.0059 + -0.0126 0.0092 0.0376 0.0116 0.0229 + -0.0273 + 100. (0.00013) RY*( 9) C 2 s( 2.69%)p18.18( 48.87%)d15.68( 42.15%) + f 2.34( 6.29%) + 0.0000 -0.0075 -0.1032 0.1137 0.0568 + -0.0037 -0.1217 0.2448 0.0086 -0.0342 + -0.5899 0.0032 0.0710 -0.2443 -0.1719 + -0.0666 -0.2058 0.0273 0.2833 0.0982 + 0.3111 -0.1117 -0.3050 0.2286 -0.0033 + -0.1034 -0.0297 -0.1245 -0.0438 0.1839 + 0.0114 + 101. (0.00008) RY*(10) C 2 s( 8.44%)p 4.76( 40.21%)d 5.57( 46.97%) + f 0.52( 4.38%) + 102. (0.00007) RY*(11) C 2 s( 22.38%)p 0.30( 6.60%)d 2.86( 63.98%) + f 0.31( 7.04%) + 103. (0.00004) RY*(12) C 2 s( 5.75%)p 8.68( 49.89%)d 6.35( 36.49%) + f 1.37( 7.87%) + 104. (0.00005) RY*(13) C 2 s( 19.98%)p 0.39( 7.70%)d 3.29( 65.75%) + f 0.33( 6.57%) + 105. (0.00002) RY*(14) C 2 s( 21.37%)p 0.79( 16.97%)d 2.76( 59.02%) + f 0.12( 2.64%) + 106. (0.00002) RY*(15) C 2 s( 6.20%)p 0.78( 4.82%)d11.01( 68.24%) + f 3.35( 20.74%) + 107. (0.00001) RY*(16) C 2 s( 3.80%)p16.75( 63.62%)d 8.43( 32.03%) + f 0.15( 0.55%) + 108. (0.00000) RY*(17) C 2 s( 12.07%)p 0.53( 6.45%)d 6.51( 78.58%) + f 0.24( 2.90%) + 109. (0.00001) RY*(18) C 2 s( 2.34%)p 2.09( 4.90%)d39.35( 92.15%) + f 0.26( 0.60%) + 110. (0.00000) RY*(19) C 2 s( 98.25%)p 0.00( 0.13%)d 0.01( 1.26%) + f 0.00( 0.36%) + 111. (0.00000) RY*(20) C 2 s( 0.19%)p 6.87( 1.33%)d20.94( 4.06%) + f99.99( 94.41%) + 112. (0.00000) RY*(21) C 2 s( 0.03%)p27.79( 0.83%)d99.99( 6.52%) + f99.99( 92.62%) + 113. (0.00000) RY*(22) C 2 s( 0.05%)p 2.13( 0.10%)d87.37( 4.14%) + f99.99( 95.71%) + 114. (0.00000) RY*(23) C 2 s( 0.62%)p 3.08( 1.90%)d20.60( 12.71%) + f99.99( 84.78%) + 115. (0.00000) RY*(24) C 2 s( 0.18%)p 6.28( 1.13%)d21.98( 3.94%) + f99.99( 94.76%) + 116. (0.00000) RY*(25) C 2 s( 0.13%)p50.30( 6.35%)d99.99( 12.87%) + f99.99( 80.65%) + 117. (0.00000) RY*(26) C 2 s( 2.03%)p 1.10( 2.24%)d 2.11( 4.29%) + f45.06( 91.44%) + 118. (0.00235) RY*( 1) C 3 s( 0.81%)p99.99( 84.44%)d17.82( 14.49%) + f 0.31( 0.26%) + 0.0000 0.0060 0.0895 -0.0089 -0.0018 + 0.0144 0.8051 0.0944 -0.0051 -0.3341 + -0.0369 -0.0036 -0.2668 -0.0540 -0.0497 + -0.2046 0.0381 -0.1377 0.0238 -0.0216 + -0.1639 0.2178 0.0679 -0.0152 0.0040 + 0.0230 0.0077 0.0257 0.0078 -0.0348 + -0.0044 + 119. (0.00127) RY*( 2) C 3 s( 19.06%)p 3.88( 73.90%)d 0.36( 6.88%) + f 0.01( 0.16%) + -0.0000 0.0045 0.4363 -0.0008 0.0133 + -0.0001 -0.4247 -0.0475 0.0193 -0.5286 + -0.1114 -0.0047 -0.5130 0.0309 0.2019 + -0.0570 0.0488 -0.0612 0.0285 -0.0286 + 0.1189 0.0086 -0.0471 0.0245 -0.0062 + 0.0018 0.0145 -0.0201 0.0064 0.0087 + -0.0293 + 120. (0.00100) RY*( 3) C 3 s( 9.15%)p 8.89( 81.35%)d 1.00( 9.14%) + f 0.04( 0.36%) + -0.0000 0.0012 0.3008 -0.0311 0.0084 + -0.0013 0.0574 -0.0868 -0.0054 -0.4869 + 0.0430 0.0147 0.7353 -0.1511 0.0489 + -0.0060 -0.0103 0.0290 -0.2157 0.0106 + 0.0449 -0.0266 -0.1936 0.0337 -0.0062 + -0.0035 0.0063 -0.0314 -0.0225 -0.0116 + -0.0433 + 121. (0.00077) RY*( 4) C 3 s( 59.37%)p 0.28( 16.34%)d 0.36( 21.40%) + f 0.05( 2.89%) + -0.0000 0.0003 0.7656 -0.0867 -0.0033 + -0.0184 0.0631 0.0249 -0.0121 0.3812 + 0.1117 -0.0054 0.0052 0.0214 -0.2991 + 0.2412 -0.0439 0.0450 0.0133 -0.1030 + -0.0853 0.0985 0.1814 -0.0423 -0.0513 + 0.0846 0.0218 -0.0237 -0.0024 -0.0388 + -0.1287 + 122. (0.00028) RY*( 5) C 3 s( 4.80%)p 4.15( 19.95%)d15.07( 72.40%) + f 0.59( 2.85%) + 0.0000 -0.0061 0.1747 -0.1310 0.0172 + -0.0232 0.3201 -0.1511 -0.0292 0.2429 + -0.0088 -0.0058 -0.1169 -0.0011 0.2820 + -0.1852 -0.1583 0.0597 -0.1116 0.0996 + 0.5144 -0.5158 -0.1445 0.0871 -0.0213 + -0.0422 -0.0105 -0.1162 -0.0077 0.1013 + -0.0485 + 123. (0.00026) RY*( 6) C 3 s( 11.45%)p 1.15( 13.20%)d 6.51( 74.49%) + f 0.08( 0.86%) + -0.0000 -0.0014 0.1967 0.2753 -0.0015 + -0.0249 -0.0187 0.0728 -0.0010 0.3155 + 0.0003 0.0052 0.1416 0.0783 0.6954 + -0.2982 0.1524 -0.0549 -0.0183 0.0140 + -0.1746 0.3383 -0.0132 -0.0224 -0.0434 + 0.0204 -0.0161 0.0298 -0.0156 0.0155 + 0.0687 + 124. (0.00017) RY*( 7) C 3 s( 0.22%)p64.06( 14.36%)d99.99( 83.17%) + f10.04( 2.25%) + 0.0000 0.0002 0.0396 -0.0259 -0.0006 + -0.0016 0.0652 0.0722 -0.0038 -0.0597 + -0.1218 -0.0006 0.0986 0.3256 -0.0946 + 0.0323 0.3931 0.3593 0.2927 0.5067 + 0.3073 0.2095 0.0933 0.2206 0.0339 + -0.0158 -0.1069 0.0391 -0.0277 0.0437 + -0.0740 + 125. (0.00017) RY*( 8) C 3 s( 0.33%)p 7.44( 2.45%)d99.99( 95.18%) + f 6.21( 2.04%) + 0.0000 -0.0061 -0.0047 0.0536 0.0187 + 0.0063 0.0073 0.0191 0.0011 -0.1246 + -0.0698 0.0062 0.0353 0.0483 0.1368 + -0.0494 -0.7407 0.5134 0.2208 0.0296 + -0.0727 0.1103 0.2123 -0.0796 0.0087 + 0.0573 -0.0414 0.0161 0.1111 0.0521 + 0.0062 + 126. (0.00009) RY*( 9) C 3 s( 12.16%)p 0.63( 7.69%)d 6.07( 73.88%) + f 0.52( 6.27%) + 127. (0.00005) RY*(10) C 3 s( 12.01%)p 2.68( 32.13%)d 3.21( 38.51%) + f 1.45( 17.36%) + 128. (0.00003) RY*(11) C 3 s( 11.25%)p 0.32( 3.61%)d 6.70( 75.44%) + f 0.86( 9.69%) + 129. (0.00001) RY*(12) C 3 s( 0.26%)p99.99( 85.45%)d52.81( 13.62%) + f 2.62( 0.68%) + 130. (0.00001) RY*(13) C 3 s( 24.73%)p 1.92( 47.54%)d 0.90( 22.34%) + f 0.22( 5.39%) + 131. (0.00000) RY*(14) C 3 s( 12.93%)p 0.87( 11.29%)d 5.84( 75.49%) + f 0.02( 0.29%) + 132. (0.00000) RY*(15) C 3 s( 0.49%)p 8.19( 4.01%)d99.99( 95.32%) + f 0.37( 0.18%) + 133. (0.00001) RY*(16) C 3 s( 0.01%)p99.99( 78.52%)d99.99( 20.82%) + f63.41( 0.64%) + 134. (0.00001) RY*(17) C 3 s( 2.22%)p 1.29( 2.87%)d 3.22( 7.16%) + f39.48( 87.74%) + 135. (0.00001) RY*(18) C 3 s( 6.22%)p 2.19( 13.64%)d12.65( 78.67%) + f 0.24( 1.47%) + 136. (0.00000) RY*(19) C 3 s( 2.50%)p 0.45( 1.13%)d38.54( 96.28%) + f 0.04( 0.09%) + 137. (0.00000) RY*(20) C 3 s( 0.38%)p 0.54( 0.21%)d10.60( 4.05%) + f99.99( 95.36%) + 138. (0.00000) RY*(21) C 3 s( 6.13%)p 0.05( 0.30%)d 0.81( 4.95%) + f14.46( 88.62%) + 139. (0.00000) RY*(22) C 3 s( 0.20%)p 5.17( 1.06%)d12.17( 2.49%) + f99.99( 96.25%) + 140. (0.00000) RY*(23) C 3 s( 0.14%)p 6.42( 0.90%)d27.50( 3.85%) + f99.99( 95.11%) + 141. (0.00000) RY*(24) C 3 s( 0.49%)p 3.00( 1.46%)d 9.42( 4.57%) + f99.99( 93.49%) + 142. (0.00000) RY*(25) C 3 s( 98.20%)p 0.00( 0.25%)d 0.01( 1.25%) + f 0.00( 0.30%) + 143. (0.00001) RY*(26) C 3 s( 4.55%)p 0.52( 2.36%)d 0.83( 3.76%) + f19.65( 89.33%) + 144. (0.00263) RY*( 1) C 4 s( 1.44%)p58.91( 84.77%)d 9.52( 13.69%) + f 0.07( 0.10%) + 0.0000 0.0056 0.1078 0.0521 0.0043 + -0.0009 0.0049 0.0181 -0.0233 -0.8563 + -0.0559 -0.0085 -0.3312 -0.0250 0.0880 + -0.0290 0.0393 0.0399 -0.0760 0.1486 + 0.0509 -0.3053 0.0368 -0.0138 -0.0181 + 0.0007 -0.0071 -0.0084 -0.0179 0.0128 + 0.0063 + 145. (0.00105) RY*( 2) C 4 s( 1.18%)p78.84( 93.29%)d 4.43( 5.24%) + f 0.24( 0.28%) + 0.0000 -0.0047 0.0943 0.0533 0.0084 + 0.0352 -0.9077 -0.2505 0.0003 -0.0949 + -0.0234 -0.0066 0.1835 0.0414 -0.1246 + 0.1290 -0.1050 0.0459 0.0544 -0.0335 + 0.0045 -0.0139 -0.0482 0.0225 0.0093 + 0.0297 0.0202 0.0222 0.0074 -0.0200 + -0.0224 + 146. (0.00050) RY*( 3) C 4 s( 47.35%)p 0.43( 20.13%)d 0.67( 31.77%) + f 0.02( 0.74%) + -0.0000 -0.0045 0.6699 -0.1571 0.0036 + 0.0131 0.0547 0.0554 0.0069 -0.1146 + -0.1137 0.0044 0.3899 -0.1303 0.2357 + -0.3066 0.0654 -0.0137 -0.0875 0.0148 + -0.2142 0.2118 -0.2277 0.1150 -0.0103 + 0.0552 0.0233 0.0022 -0.0465 0.0234 + 0.0322 + 147. (0.00046) RY*( 4) C 4 s( 13.93%)p 4.14( 57.72%)d 2.00( 27.79%) + f 0.04( 0.56%) + -0.0000 -0.0022 0.3661 -0.0724 -0.0001 + 0.0071 -0.1905 0.0739 0.0075 0.2809 + -0.1252 -0.0063 -0.6570 0.0950 0.2563 + -0.1114 0.0089 -0.2692 0.2820 -0.1430 + 0.0294 -0.0088 0.1528 0.0548 -0.0181 + -0.0162 -0.0017 0.0530 -0.0348 0.0200 + -0.0243 + 148. (0.00025) RY*( 5) C 4 s( 6.54%)p 1.43( 9.33%)d12.62( 82.53%) + f 0.24( 1.60%) + 0.0000 -0.0088 0.2536 -0.0216 0.0232 + -0.0213 0.1533 -0.1019 -0.0010 -0.1341 + 0.1023 -0.0004 -0.1725 0.0276 -0.3180 + 0.3601 0.1976 0.4178 0.3673 -0.2847 + -0.1879 0.3042 -0.1018 -0.1635 0.0402 + -0.0115 -0.0054 0.0585 0.0654 -0.0526 + 0.0611 + 149. (0.00026) RY*( 6) C 4 s( 1.26%)p 3.25( 4.10%)d74.32( 93.76%) + f 0.70( 0.89%) + 0.0000 -0.0047 0.1117 -0.0014 0.0104 + -0.0115 0.1480 -0.0039 -0.0029 -0.1066 + 0.0554 0.0099 0.0167 0.0640 -0.0086 + 0.5207 -0.5693 -0.3979 -0.1010 -0.0569 + -0.3100 0.0609 0.0315 0.2639 0.0491 + -0.0461 0.0134 0.0095 0.0118 -0.0590 + 0.0211 + 150. (0.00008) RY*( 7) C 4 s( 23.18%)p 0.59( 13.56%)d 2.40( 55.61%) + f 0.33( 7.65%) + 151. (0.00004) RY*( 8) C 4 s( 6.83%)p 2.68( 18.32%)d10.64( 72.69%) + f 0.32( 2.16%) + 152. (0.00003) RY*( 9) C 4 s( 1.31%)p12.27( 16.12%)d59.26( 77.83%) + f 3.61( 4.74%) + 153. (0.00002) RY*(10) C 4 s( 2.78%)p19.88( 55.24%)d13.05( 36.27%) + f 2.06( 5.72%) + 154. (0.00002) RY*(11) C 4 s( 52.74%)p 0.27( 14.47%)d 0.53( 28.16%) + f 0.09( 4.63%) + 155. (0.00000) RY*(12) C 4 s( 1.48%)p59.02( 87.46%)d 7.35( 10.89%) + f 0.12( 0.17%) + 156. (0.00000) RY*(13) C 4 s( 3.16%)p 4.94( 15.59%)d25.27( 79.78%) + f 0.47( 1.47%) + 157. (0.00001) RY*(14) C 4 s( 5.63%)p13.16( 74.10%)d 3.44( 19.39%) + f 0.16( 0.89%) + 158. (0.00000) RY*(15) C 4 s( 3.24%)p 0.34( 1.09%)d29.49( 95.52%) + f 0.05( 0.15%) + 159. (0.00000) RY*(16) C 4 s( 98.47%)p 0.00( 0.17%)d 0.01( 1.31%) + f 0.00( 0.04%) + 160. (0.00001) RY*(17) C 4 s( 8.78%)p 0.87( 7.61%)d 9.51( 83.55%) + f 0.01( 0.05%) + 161. (0.00000) RY*(18) C 4 s( 4.00%)p 4.29( 17.18%)d19.50( 78.08%) + f 0.18( 0.74%) + 162. (0.00000) RY*(19) C 4 s( 8.24%)p 0.18( 1.45%)d10.96( 90.28%) + f 0.00( 0.03%) + 163. (0.00000) RY*(20) C 4 s( 0.26%)p 0.83( 0.22%)d11.45( 2.97%) + f99.99( 96.56%) + 164. (0.00000) RY*(21) C 4 s( 0.53%)p 5.57( 2.94%)d 2.30( 1.22%) + f99.99( 95.31%) + 165. (0.00000) RY*(22) C 4 s( 0.13%)p 9.75( 1.28%)d 4.46( 0.58%) + f99.99( 98.01%) + 166. (0.00000) RY*(23) C 4 s( 0.04%)p17.54( 0.76%)d68.98( 2.98%) + f99.99( 96.21%) + 167. (0.00000) RY*(24) C 4 s( 1.55%)p 0.40( 0.63%)d 1.33( 2.06%) + f61.73( 95.76%) + 168. (0.00000) RY*(25) C 4 s( 2.43%)p 0.27( 0.67%)d 0.96( 2.33%) + f38.92( 94.58%) + 169. (0.00000) RY*(26) C 4 s( 3.56%)p 0.62( 2.22%)d 0.94( 3.33%) + f25.56( 90.90%) + 170. (0.00266) RY*( 1) C 5 s( 3.59%)p23.09( 82.79%)d 3.78( 13.57%) + f 0.02( 0.06%) + -0.0000 0.0069 0.1758 0.0699 0.0043 + -0.0205 -0.7933 -0.1005 -0.0109 -0.4301 + -0.0445 0.0012 0.0315 0.0016 -0.0872 + 0.2676 0.0058 0.0332 -0.0298 -0.0751 + -0.0357 0.1763 0.0861 -0.0950 0.0003 + -0.0141 -0.0082 -0.0155 0.0031 0.0083 + -0.0018 + 171. (0.00134) RY*( 2) C 5 s( 0.05%)p99.99( 83.53%)d99.99( 16.09%) + f 5.86( 0.32%) + -0.0000 -0.0001 0.0222 -0.0071 0.0021 + 0.0043 0.2211 -0.0332 -0.0068 -0.3514 + 0.0565 0.0244 0.7863 -0.1994 0.0823 + -0.0197 -0.3146 0.0981 -0.1748 0.0762 + -0.0885 0.0146 0.0254 0.0092 -0.0043 + 0.0199 -0.0418 0.0147 0.0238 0.0149 + -0.0061 + 172. (0.00114) RY*( 3) C 5 s( 0.01%)p 1.00( 77.60%)d 0.28( 21.74%) + f 0.01( 0.65%) + -0.0000 0.0003 -0.0003 0.0098 -0.0013 + -0.0109 0.3372 0.1354 0.0230 -0.6358 + -0.2742 0.0091 -0.3889 -0.1124 -0.2033 + 0.1480 -0.1074 0.0983 -0.0382 0.0386 + 0.2799 -0.2273 -0.0042 -0.0016 -0.0336 + 0.0077 -0.0200 0.0097 0.0046 -0.0681 + 0.0138 + 173. (0.00036) RY*( 4) C 5 s( 43.72%)p 0.22( 9.71%)d 1.04( 45.51%) + f 0.02( 1.06%) + 0.0000 -0.0034 0.6394 -0.1681 0.0088 + 0.0116 -0.1299 -0.0562 -0.0194 0.2557 + -0.0414 -0.0105 0.0965 0.0055 0.0788 + 0.0181 -0.0712 0.1216 -0.1533 0.1071 + 0.4529 -0.4244 -0.0629 0.0674 -0.0460 + 0.0107 -0.0232 -0.0423 0.0125 -0.0409 + -0.0650 + 174. (0.00033) RY*( 5) C 5 s( 26.87%)p 0.74( 19.95%)d 1.89( 50.65%) + f 0.09( 2.53%) + -0.0000 -0.0029 0.5037 -0.1220 0.0044 + -0.0117 0.1727 -0.1214 0.0278 -0.3388 + 0.0514 0.0123 -0.1827 0.0554 0.3901 + -0.3937 0.1816 -0.1992 0.0024 -0.0422 + -0.1802 0.2923 -0.0467 0.0698 0.0694 + -0.0153 0.0457 -0.0367 0.0059 0.1155 + -0.0587 + 175. (0.00015) RY*( 6) C 5 s( 0.25%)p 0.38( 0.09%)d99.99( 99.51%) + f 0.63( 0.15%) + 0.0000 -0.0004 -0.0187 0.0456 0.0049 + -0.0019 -0.0150 0.0153 0.0017 -0.0007 + 0.0063 -0.0055 -0.0123 0.0157 0.1285 + 0.2819 -0.0858 -0.2791 0.2109 0.5847 + 0.0947 0.1622 0.1995 0.5936 -0.0085 + 0.0267 0.0094 -0.0158 0.0129 -0.0089 + 0.0134 + 176. (0.00010) RY*( 7) C 5 s( 14.90%)p 1.61( 23.92%)d 3.80( 56.56%) + f 0.31( 4.63%) + 177. (0.00003) RY*( 8) C 5 s( 8.18%)p 0.41( 3.38%)d10.40( 85.09%) + f 0.41( 3.36%) + 178. (0.00003) RY*( 9) C 5 s( 29.35%)p 0.11( 3.26%)d 1.89( 55.42%) + f 0.41( 11.97%) + 179. (0.00001) RY*(10) C 5 s( 32.34%)p 0.57( 18.53%)d 1.49( 48.08%) + f 0.03( 1.05%) + 180. (0.00000) RY*(11) C 5 s( 1.58%)p37.77( 59.69%)d24.50( 38.72%) + f 0.00( 0.01%) + 181. (0.00000) RY*(12) C 5 s( 4.07%)p 3.28( 13.35%)d20.22( 82.25%) + f 0.08( 0.32%) + 182. (0.00000) RY*(13) C 5 s( 2.23%)p 0.78( 1.74%)d43.11( 96.03%) + f 0.01( 0.01%) + 183. (0.00000) RY*(14) C 5 s( 15.37%)p 0.20( 3.11%)d 5.10( 78.45%) + f 0.20( 3.07%) + 184. (0.00000) RY*(15) C 5 s( 0.85%)p 4.39( 3.73%)d99.99( 95.25%) + f 0.20( 0.17%) + 185. (0.00001) RY*(16) C 5 s( 6.30%)p13.73( 86.50%)d 1.13( 7.13%) + f 0.01( 0.07%) + 186. (0.00000) RY*(17) C 5 s( 0.15%)p99.99( 98.41%)d 8.67( 1.34%) + f 0.67( 0.10%) + 187. (0.00000) RY*(18) C 5 s( 1.55%)p 4.60( 7.12%)d58.97( 91.27%) + f 0.04( 0.06%) + 188. (0.00000) RY*(19) C 5 s( 98.49%)p 0.00( 0.31%)d 0.01( 1.14%) + f 0.00( 0.06%) + 189. (0.00000) RY*(20) C 5 s( 0.12%)p 0.69( 0.08%)d20.40( 2.50%) + f99.99( 97.29%) + 190. (0.00000) RY*(21) C 5 s( 0.48%)p 0.64( 0.31%)d 2.56( 1.22%) + f99.99( 97.99%) + 191. (0.00000) RY*(22) C 5 s( 0.03%)p 6.26( 0.20%)d38.70( 1.25%) + f99.99( 98.52%) + 192. (0.00000) RY*(23) C 5 s( 4.19%)p 0.19( 0.80%)d 0.83( 3.50%) + f21.83( 91.51%) + 193. (0.00000) RY*(24) C 5 s( 0.04%)p 1.81( 0.07%)d18.60( 0.76%) + f99.99( 99.13%) + 194. (0.00001) RY*(25) C 5 s( 0.87%)p 0.28( 0.24%)d 2.70( 2.36%) + f99.99( 96.53%) + 195. (0.00000) RY*(26) C 5 s( 4.48%)p 0.43( 1.91%)d 0.96( 4.29%) + f19.96( 89.33%) + 196. (0.00270) RY*( 1) C 6 s( 2.64%)p31.21( 82.46%)d 5.57( 14.73%) + f 0.07( 0.17%) + -0.0000 0.0062 0.1615 0.0173 0.0039 + -0.0180 -0.7349 -0.0722 0.0132 0.4196 + 0.0136 0.0088 0.3196 0.0190 0.0818 + -0.2825 0.0789 -0.1532 -0.0564 0.0404 + -0.0548 0.1333 0.0717 -0.0188 0.0209 + -0.0242 0.0001 -0.0074 0.0063 0.0215 + 0.0123 + 197. (0.00113) RY*( 2) C 6 s( 0.45%)p99.99( 80.91%)d39.76( 18.04%) + f 1.30( 0.59%) + 0.0000 -0.0027 0.0658 0.0138 0.0025 + 0.0179 -0.4494 -0.1749 0.0210 -0.7110 + -0.1989 0.0017 -0.1726 -0.0315 -0.0795 + 0.0956 0.0029 -0.0203 0.1343 -0.1225 + -0.2908 0.2150 -0.0037 -0.0263 -0.0117 + -0.0046 0.0006 -0.0363 -0.0271 0.0570 + -0.0209 + 198. (0.00044) RY*( 3) C 6 s( 0.11%)p99.99( 74.96%)d99.99( 24.41%) + f 4.97( 0.52%) + -0.0000 -0.0002 0.0324 0.0010 0.0010 + 0.0039 0.1675 -0.0503 -0.0046 -0.3011 + 0.0651 0.0143 0.7742 -0.1566 0.1666 + -0.0575 -0.3034 0.1836 0.1374 0.0569 + 0.0152 0.0379 0.2486 -0.0411 0.0220 + -0.0287 -0.0139 0.0238 -0.0473 -0.0155 + -0.0263 + 199. (0.00042) RY*( 4) C 6 s( 2.52%)p 8.42( 21.20%)d28.82( 72.58%) + f 1.47( 3.70%) + -0.0000 -0.0019 0.1507 0.0497 0.0005 + 0.0256 -0.2497 0.0097 0.0304 -0.3453 + 0.1228 0.0047 -0.1049 0.0516 0.2138 + -0.2082 -0.0665 0.0500 -0.1795 0.2051 + 0.5011 -0.5282 -0.1354 0.0845 0.0260 + 0.0935 0.0525 0.1054 0.0326 -0.1111 + -0.0167 + 200. (0.00035) RY*( 5) C 6 s( 74.30%)p 0.03( 2.42%)d 0.30( 22.47%) + f 0.01( 0.81%) + 0.0000 -0.0079 0.8491 -0.1470 0.0170 + -0.0003 0.0573 -0.0517 -0.0101 0.1048 + 0.0672 -0.0084 -0.0058 0.0507 -0.2565 + 0.2378 -0.2239 0.0519 0.0542 -0.1749 + 0.0087 -0.1045 -0.0632 -0.0312 0.0004 + -0.0197 0.0033 -0.0281 -0.0395 0.0662 + 0.0316 + 201. (0.00026) RY*( 6) C 6 s( 1.91%)p 0.22( 0.41%)d51.06( 97.34%) + f 0.18( 0.34%) + -0.0000 -0.0018 0.1380 0.0011 0.0043 + 0.0027 -0.0172 -0.0238 -0.0044 -0.0106 + 0.0171 0.0133 0.0250 -0.0449 -0.2098 + 0.0926 0.4413 0.3534 0.3113 0.5278 + 0.2566 0.2872 -0.0027 0.2781 -0.0100 + -0.0025 -0.0291 0.0294 0.0051 0.0397 + -0.0012 + 202. (0.00009) RY*( 7) C 6 s( 13.60%)p 1.61( 21.93%)d 4.35( 59.15%) + f 0.39( 5.31%) + 203. (0.00005) RY*( 8) C 6 s( 17.12%)p 0.47( 8.10%)d 3.91( 66.94%) + f 0.46( 7.84%) + 204. (0.00003) RY*( 9) C 6 s( 1.25%)p25.15( 31.47%)d51.12( 63.98%) + f 2.63( 3.29%) + 205. (0.00003) RY*(10) C 6 s( 41.24%)p 0.53( 21.92%)d 0.81( 33.45%) + f 0.08( 3.40%) + 206. (0.00001) RY*(11) C 6 s( 9.64%)p 0.48( 4.66%)d 8.78( 84.69%) + f 0.10( 1.01%) + 207. (0.00002) RY*(12) C 6 s( 14.87%)p 0.12( 1.73%)d 5.49( 81.67%) + f 0.12( 1.73%) + 208. (0.00000) RY*(13) C 6 s( 0.97%)p11.09( 10.77%)d90.83( 88.21%) + f 0.05( 0.05%) + 209. (0.00001) RY*(14) C 6 s( 5.06%)p14.19( 71.85%)d 3.57( 18.06%) + f 0.99( 5.02%) + 210. (0.00000) RY*(15) C 6 s( 4.28%)p13.62( 58.28%)d 8.52( 36.46%) + f 0.23( 0.98%) + 211. (0.00000) RY*(16) C 6 s( 0.57%)p99.99( 94.77%)d 8.17( 4.64%) + f 0.04( 0.02%) + 212. (0.00000) RY*(17) C 6 s( 98.26%)p 0.00( 0.39%)d 0.01( 1.26%) + f 0.00( 0.09%) + 213. (0.00000) RY*(18) C 6 s( 0.58%)p 9.36( 5.44%)d99.99( 93.92%) + f 0.09( 0.05%) + 214. (0.00000) RY*(19) C 6 s( 1.13%)p 0.18( 0.20%)d86.82( 98.54%) + f 0.11( 0.12%) + 215. (0.00000) RY*(20) C 6 s( 0.56%)p 0.23( 0.13%)d 4.95( 2.76%) + f99.99( 96.55%) + 216. (0.00000) RY*(21) C 6 s( 0.97%)p 1.32( 1.28%)d 2.35( 2.28%) + f98.32( 95.47%) + 217. (0.00000) RY*(22) C 6 s( 0.08%)p 9.68( 0.77%)d 8.48( 0.68%) + f99.99( 98.47%) + 218. (0.00000) RY*(23) C 6 s( 0.25%)p 1.42( 0.35%)d 9.00( 2.23%) + f99.99( 97.17%) + 219. (0.00000) RY*(24) C 6 s( 0.14%)p19.66( 2.80%)d21.26( 3.03%) + f99.99( 94.03%) + 220. (0.00000) RY*(25) C 6 s( 0.49%)p 0.82( 0.40%)d12.98( 6.30%) + f99.99( 92.82%) + 221. (0.00000) RY*(26) C 6 s( 7.07%)p 0.11( 0.77%)d 0.25( 1.80%) + f12.79( 90.37%) + 222. (0.00270) RY*( 1) C 7 s( 0.92%)p95.16( 87.48%)d12.44( 11.44%) + f 0.18( 0.16%) + -0.0000 0.0028 0.0844 0.0453 -0.0014 + -0.0033 0.3375 0.0371 0.0189 0.8189 + 0.1014 0.0103 0.2787 0.0213 -0.1097 + 0.1107 -0.0235 0.0859 -0.0347 0.0988 + 0.0171 -0.2552 0.0716 -0.0252 0.0108 + 0.0158 0.0200 0.0041 -0.0064 0.0191 + -0.0213 + 223. (0.00125) RY*( 2) C 7 s( 0.21%)p99.99( 95.02%)d22.04( 4.53%) + f 1.18( 0.24%) + -0.0000 0.0037 0.0414 0.0175 0.0041 + 0.0291 -0.8410 -0.1282 0.0077 0.3958 + -0.0186 -0.0192 -0.2397 0.1038 -0.0173 + 0.0175 0.0411 -0.0141 -0.0352 0.0113 + 0.1043 -0.1227 -0.1197 0.0341 -0.0222 + -0.0101 -0.0130 -0.0001 -0.0172 0.0168 + 0.0328 + 224. (0.00103) RY*( 3) C 7 s( 3.63%)p24.66( 89.51%)d 1.81( 6.55%) + f 0.08( 0.30%) + -0.0000 -0.0021 0.1901 -0.0122 0.0032 + -0.0266 0.3229 0.1213 0.0024 0.1648 + -0.0352 -0.0120 -0.8592 0.0932 -0.1027 + 0.0306 0.1398 -0.0649 -0.0626 -0.0402 + -0.1066 0.0777 -0.0833 0.0201 0.0050 + 0.0140 0.0101 0.0199 0.0234 -0.0024 + -0.0420 + 225. (0.00053) RY*( 4) C 7 s( 40.24%)p 0.22( 8.99%)d 1.25( 50.15%) + f 0.02( 0.62%) + 0.0000 0.0013 0.6324 -0.0494 -0.0046 + 0.0135 -0.1578 0.0902 -0.0040 -0.0971 + 0.1590 -0.0029 0.1445 0.0319 -0.3796 + 0.3496 -0.0570 0.0749 0.2243 -0.1985 + -0.2697 0.1942 0.1562 -0.0419 -0.0085 + 0.0551 0.0368 -0.0057 -0.0265 0.0123 + -0.0293 + 226. (0.00031) RY*( 5) C 7 s( 18.39%)p 0.37( 6.85%)d 3.92( 72.07%) + f 0.15( 2.69%) + -0.0000 -0.0056 0.3644 -0.2247 0.0255 + -0.0214 0.0117 -0.0740 0.0040 0.1939 + 0.0118 0.0047 0.1544 0.0293 0.4745 + -0.4838 0.2058 -0.1961 0.1641 -0.0927 + -0.2349 0.2516 -0.1305 0.0984 0.0170 + -0.0401 -0.0229 -0.0367 0.0924 -0.1179 + -0.0260 + 227. (0.00020) RY*( 6) C 7 s( 27.41%)p 0.23( 6.18%)d 2.39( 65.53%) + f 0.03( 0.87%) + 0.0000 0.0008 0.5115 0.1098 0.0201 + -0.0241 0.0755 0.0043 -0.0159 -0.1780 + 0.1006 -0.0044 -0.0018 0.1161 0.3128 + 0.0761 0.0695 0.2237 -0.1379 0.0181 + 0.6409 -0.2205 -0.1091 -0.0785 0.0336 + 0.0389 -0.0076 0.0278 0.0507 -0.0436 + -0.0283 + 228. (0.00016) RY*( 7) C 7 s( 0.69%)p14.34( 9.85%)d99.99( 86.76%) + f 3.94( 2.70%) + 0.0000 -0.0003 0.0675 0.0476 0.0060 + -0.0041 0.0111 -0.0344 -0.0039 0.0005 + 0.1070 0.0052 -0.0932 -0.2774 0.2375 + 0.2418 -0.2790 -0.6856 0.1217 -0.1505 + 0.1083 -0.2548 0.2491 0.1693 -0.0053 + -0.0916 0.1128 -0.0149 -0.0523 -0.0483 + -0.0244 + 229. (0.00014) RY*( 8) C 7 s( 2.38%)p 0.88( 2.09%)d38.28( 91.19%) + f 1.82( 4.34%) + 0.0000 0.0001 0.1347 -0.0752 -0.0040 + -0.0033 -0.0277 0.0159 -0.0051 -0.0199 + 0.1358 0.0081 0.0304 -0.0048 0.1489 + 0.1304 -0.4877 0.0229 -0.6083 0.2668 + -0.2712 0.1416 -0.2365 0.2089 -0.0357 + -0.0894 -0.0706 0.1463 0.0351 0.0024 + -0.0805 + 230. (0.00005) RY*( 9) C 7 s( 45.71%)p 0.20( 9.28%)d 0.88( 40.34%) + f 0.10( 4.67%) + 231. (0.00003) RY*(10) C 7 s( 8.46%)p 2.19( 18.51%)d 7.76( 65.63%) + f 0.88( 7.40%) + 232. (0.00001) RY*(11) C 7 s( 3.44%)p 2.19( 7.54%)d25.86( 88.97%) + f 0.02( 0.05%) + 233. (0.00001) RY*(12) C 7 s( 40.29%)p 0.06( 2.54%)d 1.41( 56.63%) + f 0.01( 0.53%) + 234. (0.00001) RY*(13) C 7 s( 2.36%)p32.88( 77.61%)d 6.44( 15.20%) + f 2.05( 4.83%) + 235. (0.00001) RY*(14) C 7 s( 3.18%)p25.46( 81.10%)d 4.71( 15.00%) + f 0.22( 0.71%) + 236. (0.00000) RY*(15) C 7 s( 0.54%)p 0.66( 0.35%)d99.99( 99.04%) + f 0.13( 0.07%) + 237. (0.00000) RY*(16) C 7 s( 1.47%)p57.90( 85.11%)d 9.09( 13.37%) + f 0.04( 0.05%) + 238. (0.00000) RY*(17) C 7 s( 96.87%)p 0.00( 0.10%)d 0.03( 2.95%) + f 0.00( 0.08%) + 239. (0.00000) RY*(18) C 7 s( 1.07%)p 6.22( 6.65%)d86.11( 92.11%) + f 0.16( 0.17%) + 240. (0.00000) RY*(19) C 7 s( 0.47%)p 2.67( 1.25%)d99.99( 98.25%) + f 0.09( 0.04%) + 241. (0.00000) RY*(20) C 7 s( 0.61%)p 0.61( 0.38%)d 2.42( 1.49%) + f99.99( 97.52%) + 242. (0.00000) RY*(21) C 7 s( 0.26%)p 3.42( 0.90%)d 7.81( 2.06%) + f99.99( 96.77%) + 243. (0.00000) RY*(22) C 7 s( 0.20%)p 3.07( 0.62%)d14.64( 2.95%) + f99.99( 96.23%) + 244. (0.00000) RY*(23) C 7 s( 0.11%)p 3.58( 0.38%)d27.00( 2.85%) + f99.99( 96.67%) + 245. (0.00000) RY*(24) C 7 s( 0.19%)p 8.20( 1.59%)d31.56( 6.11%) + f99.99( 92.11%) + 246. (0.00001) RY*(25) C 7 s( 0.47%)p 0.38( 0.18%)d13.89( 6.53%) + f99.99( 92.82%) + 247. (0.00001) RY*(26) C 7 s( 0.47%)p 0.73( 0.35%)d 4.08( 1.94%) + f99.99( 97.24%) + 248. (0.00398) RY*( 1) C 8 s( 1.24%)p75.00( 93.10%)d 4.53( 5.62%) + f 0.03( 0.04%) + -0.0000 -0.0113 0.1062 -0.0316 0.0012 + 0.0151 -0.9552 -0.0334 0.0064 0.0717 + -0.0814 -0.0003 -0.0738 -0.0016 0.1473 + 0.1444 -0.0148 -0.0117 -0.0698 -0.0306 + -0.0373 -0.0557 -0.0220 0.0504 0.0053 + 0.0028 -0.0002 -0.0099 0.0129 0.0072 + 0.0028 + 249. (0.00173) RY*( 2) C 8 s( 9.21%)p 6.85( 63.14%)d 2.96( 27.29%) + f 0.04( 0.35%) + 0.0000 0.0074 0.3032 0.0117 0.0037 + 0.0007 0.0272 -0.1780 -0.0010 -0.7581 + -0.1530 0.0072 -0.0045 -0.0283 -0.0039 + 0.3084 0.1316 -0.0184 -0.0598 0.0657 + -0.1424 0.3632 0.0094 -0.0021 0.0472 + -0.0147 -0.0032 -0.0237 0.0095 0.0136 + 0.0156 + 250. (0.00153) RY*( 3) C 8 s( 39.06%)p 1.02( 39.76%)d 0.53( 20.73%) + f 0.01( 0.46%) + 0.0000 -0.0026 0.6247 0.0194 -0.0011 + -0.0100 0.1419 -0.1137 0.0121 0.5372 + -0.1469 -0.0052 -0.2253 0.0577 0.0778 + -0.0106 0.1360 -0.0226 -0.1082 0.1068 + -0.2378 0.2930 0.0961 -0.0859 0.0378 + 0.0142 -0.0160 0.0206 0.0107 0.0216 + 0.0408 + 251. (0.00110) RY*( 4) C 8 s( 1.20%)p53.87( 64.47%)d28.43( 34.02%) + f 0.27( 0.32%) + 0.0000 0.0018 0.1088 0.0114 0.0012 + 0.0032 -0.0314 -0.0101 -0.0005 0.0752 + 0.0031 -0.0053 0.7181 0.3497 -0.0262 + 0.0554 -0.4108 -0.3392 -0.0006 0.1336 + -0.1443 0.0987 0.0196 -0.0614 0.0114 + -0.0002 -0.0211 -0.0019 -0.0064 0.0302 + 0.0406 + 252. (0.00051) RY*( 5) C 8 s( 4.92%)p 5.15( 25.36%)d13.86( 68.21%) + f 0.31( 1.51%) + -0.0000 -0.0072 0.2187 0.0360 0.0074 + -0.0006 0.0271 -0.0165 0.0036 -0.1118 + 0.2700 0.0035 0.3278 -0.2444 0.6709 + -0.3511 0.1027 0.1962 -0.1988 0.0151 + 0.1245 -0.0271 -0.0611 0.0012 -0.0749 + 0.0586 -0.0061 -0.0099 0.0746 0.0065 + 0.0184 + 253. (0.00045) RY*( 6) C 8 s( 13.24%)p 1.64( 21.66%)d 4.82( 63.80%) + f 0.10( 1.30%) + -0.0000 0.0003 0.3552 -0.0790 -0.0019 + -0.0116 0.0078 0.2686 -0.0007 0.0712 + -0.1254 0.0101 0.3511 -0.0119 -0.2442 + 0.1840 0.4760 -0.0312 0.0776 -0.1513 + 0.4531 -0.1730 -0.0737 0.2176 -0.0003 + -0.0376 0.0054 -0.0110 -0.0887 -0.0582 + -0.0113 + 254. (0.00039) RY*( 7) C 8 s( 22.77%)p 0.95( 21.74%)d 2.42( 55.03%) + f 0.02( 0.46%) + 0.0000 -0.0019 0.4765 0.0227 0.0093 + -0.0058 0.0346 0.2423 0.0061 -0.1647 + 0.1536 -0.0052 -0.3260 0.0215 -0.0474 + -0.0736 -0.6170 -0.0299 0.1346 -0.0562 + 0.2795 -0.1338 -0.1699 0.1219 -0.0201 + 0.0163 -0.0038 -0.0467 0.0058 -0.0152 + 0.0386 + 255. (0.00022) RY*( 8) C 8 s( 3.19%)p 0.95( 3.04%)d29.33( 93.62%) + f 0.05( 0.15%) + 0.0000 0.0038 -0.1097 0.1409 -0.0018 + 0.0051 -0.0192 0.1548 0.0044 0.0358 + 0.0455 0.0082 0.0120 0.0499 0.0065 + -0.1169 -0.0915 0.0080 -0.1372 -0.4680 + -0.0059 0.4470 0.3900 0.5695 0.0019 + 0.0026 0.0081 -0.0250 0.0047 0.0063 + -0.0268 + 256. (0.00012) RY*( 9) C 8 s( 6.27%)p 6.32( 39.62%)d 8.33( 52.18%) + f 0.31( 1.93%) + -0.0000 0.0069 0.1908 -0.1526 -0.0538 + -0.0011 -0.1664 -0.0420 -0.0143 -0.0741 + 0.5555 0.0066 0.0982 -0.2068 -0.3969 + -0.2631 0.1216 0.0508 0.3257 -0.0358 + -0.2280 0.0277 0.3052 -0.1564 0.0472 + -0.0614 -0.0178 -0.0062 -0.0382 0.0923 + 0.0547 + 257. (0.00010) RY*(10) C 8 s( 10.28%)p 5.88( 60.50%)d 2.77( 28.52%) + f 0.07( 0.69%) + 0.0000 0.0089 -0.0368 0.3180 -0.0158 + 0.0062 -0.0608 0.7324 -0.0003 -0.0689 + -0.2412 -0.0016 0.0151 -0.0426 0.1466 + -0.0961 0.0754 0.0536 0.3043 0.0825 + -0.2130 0.1406 0.0550 -0.2799 -0.0171 + -0.0704 -0.0014 -0.0283 -0.0272 0.0099 + 0.0002 + 258. (0.00006) RY*(11) C 8 s( 24.67%)p 0.63( 15.52%)d 2.18( 53.82%) + f 0.24( 6.00%) + 259. (0.00004) RY*(12) C 8 s( 7.20%)p 1.56( 11.25%)d11.08( 79.80%) + f 0.24( 1.74%) + 260. (0.00003) RY*(13) C 8 s( 9.56%)p 3.04( 29.08%)d 5.34( 51.09%) + f 1.07( 10.26%) + 261. (0.00002) RY*(14) C 8 s( 28.65%)p 0.24( 6.87%)d 2.10( 60.29%) + f 0.15( 4.18%) + 262. (0.00001) RY*(15) C 8 s( 1.42%)p 2.02( 2.88%)d66.95( 95.38%) + f 0.22( 0.31%) + 263. (0.00001) RY*(16) C 8 s( 1.10%)p65.45( 71.86%)d15.21( 16.71%) + f 9.41( 10.33%) + 264. (0.00000) RY*(17) C 8 s( 98.62%)p 0.01( 0.58%)d 0.01( 0.70%) + f 0.00( 0.10%) + 265. (0.00001) RY*(18) C 8 s( 9.42%)p 0.21( 1.97%)d 9.40( 88.56%) + f 0.00( 0.05%) + 266. (0.00001) RY*(19) C 8 s( 0.58%)p19.20( 11.16%)d99.99( 88.19%) + f 0.13( 0.07%) + 267. (0.00000) RY*(20) C 8 s( 0.22%)p 1.72( 0.37%)d 6.85( 1.48%) + f99.99( 97.93%) + 268. (0.00000) RY*(21) C 8 s( 0.41%)p 2.17( 0.88%)d 7.16( 2.90%) + f99.99( 95.81%) + 269. (0.00000) RY*(22) C 8 s( 0.03%)p66.23( 1.98%)d 9.81( 0.29%) + f99.99( 97.70%) + 270. (0.00000) RY*(23) C 8 s( 0.03%)p94.42( 2.80%)d99.99( 6.61%) + f99.99( 90.55%) + 271. (0.00000) RY*(24) C 8 s( 1.61%)p 3.04( 4.88%)d 1.31( 2.10%) + f56.91( 91.41%) + 272. (0.00000) RY*(25) C 8 s( 2.65%)p 0.68( 1.80%)d 0.52( 1.39%) + f35.49( 94.16%) + 273. (0.00000) RY*(26) C 8 s( 2.51%)p 1.56( 3.90%)d 0.58( 1.46%) + f36.73( 92.13%) + 274. (0.00192) RY*( 1) C 9 s( 0.28%)p99.99( 90.61%)d32.25( 9.08%) + f 0.10( 0.03%) + 0.0000 -0.0039 0.0525 0.0034 0.0051 + 0.0123 0.6553 0.0597 0.0108 0.5932 + 0.0729 -0.0047 -0.3340 -0.0638 -0.0080 + -0.2603 0.0029 0.1450 -0.0035 0.0374 + 0.0079 0.0190 -0.0020 -0.0093 0.0098 + -0.0038 0.0032 0.0103 -0.0003 0.0044 + -0.0067 + 275. (0.00136) RY*( 2) C 9 s( 15.88%)p 4.81( 76.39%)d 0.46( 7.38%) + f 0.02( 0.36%) + -0.0000 0.0078 0.3979 -0.0129 0.0137 + -0.0061 0.5897 0.1162 0.0141 -0.3826 + -0.0746 0.0025 0.5005 -0.0024 -0.0544 + 0.0375 0.0168 -0.0475 0.0523 -0.0058 + 0.2400 -0.0525 -0.0538 0.0289 0.0064 + -0.0071 0.0180 0.0354 0.0132 0.0264 + -0.0320 + 276. (0.00101) RY*( 3) C 9 s( 6.40%)p13.30( 85.18%)d 1.28( 8.17%) + f 0.04( 0.24%) + 0.0000 0.0010 0.2514 -0.0274 0.0068 + 0.0045 0.0577 0.0636 -0.0085 -0.5219 + 0.0791 -0.0136 -0.7425 0.1189 -0.0054 + -0.0234 -0.0426 0.0193 0.1655 0.0004 + 0.0517 -0.0439 -0.2137 0.0354 0.0170 + 0.0015 0.0124 0.0295 0.0114 0.0263 + -0.0176 + 277. (0.00063) RY*( 4) C 9 s( 70.54%)p 0.36( 25.70%)d 0.04( 3.03%) + f 0.01( 0.73%) + 0.0000 -0.0070 0.8362 -0.0783 0.0034 + 0.0325 -0.3842 -0.0578 -0.0085 0.3171 + 0.0490 0.0076 0.0358 -0.0243 0.0497 + -0.0771 -0.0624 0.0336 -0.0569 0.0921 + 0.0606 0.0314 -0.0131 0.0181 0.0195 + -0.0128 0.0062 0.0333 0.0409 0.0575 + -0.0252 + 278. (0.00022) RY*( 5) C 9 s( 3.72%)p 1.54( 5.74%)d23.89( 88.89%) + f 0.44( 1.65%) + 0.0000 0.0012 -0.0028 0.1929 0.0003 + 0.0234 -0.0554 -0.0231 -0.0004 0.2037 + 0.0083 -0.0040 -0.0988 -0.0437 -0.6783 + 0.4537 -0.0332 -0.0295 0.1318 -0.0705 + 0.3894 -0.2162 -0.0155 -0.0075 0.0553 + -0.0031 0.0075 0.0474 -0.0171 -0.1038 + -0.0085 + 279. (0.00020) RY*( 6) C 9 s( 0.61%)p20.79( 12.67%)d99.99( 84.59%) + f 3.50( 2.13%) + 0.0000 0.0010 0.0464 0.0626 -0.0043 + 0.0067 -0.0212 -0.0670 0.0019 -0.0106 + -0.1555 0.0005 -0.1253 -0.2859 0.2077 + 0.1540 0.7476 0.1200 -0.0972 -0.2217 + 0.2489 0.1647 0.0886 0.2240 0.0398 + 0.0420 -0.0898 -0.0418 -0.0328 -0.0127 + -0.0832 + 280. (0.00018) RY*( 7) C 9 s( 9.45%)p 0.97( 9.17%)d 8.34( 78.85%) + f 0.27( 2.53%) + -0.0000 -0.0070 0.1196 0.2829 0.0116 + -0.0175 0.1323 -0.1475 0.0176 -0.1421 + -0.1460 -0.0086 -0.0900 -0.0456 -0.2090 + 0.2794 -0.1356 0.2195 -0.4395 0.2467 + -0.2848 0.4862 0.1462 -0.0859 -0.0426 + -0.0559 -0.0434 -0.1284 0.0097 -0.0434 + -0.0030 + 281. (0.00015) RY*( 8) C 9 s( 5.14%)p 1.41( 7.27%)d16.47( 84.57%) + f 0.59( 3.03%) + 0.0000 -0.0005 0.0785 0.2126 -0.0011 + -0.0022 0.0603 -0.1105 0.0153 0.1164 + 0.0327 -0.0009 0.0385 0.2012 -0.1376 + 0.0149 0.3675 -0.5948 0.1777 0.1008 + -0.3372 0.2183 -0.3668 0.0117 -0.0739 + 0.0543 0.1009 0.0195 -0.0749 -0.0171 + 0.0736 + 282. (0.00007) RY*( 9) C 9 s( 1.10%)p12.96( 14.22%)d71.89( 78.87%) + f 5.29( 5.81%) + 283. (0.00004) RY*(10) C 9 s( 5.06%)p 0.70( 3.53%)d17.06( 86.38%) + f 0.99( 5.02%) + 284. (0.00001) RY*(11) C 9 s( 0.72%)p99.99( 74.58%)d29.11( 20.92%) + f 5.26( 3.78%) + 285. (0.00001) RY*(12) C 9 s( 0.22%)p99.99( 82.18%)d79.49( 17.10%) + f 2.34( 0.50%) + 286. (0.00002) RY*(13) C 9 s( 39.00%)p 0.02( 0.77%)d 0.43( 16.70%) + f 1.12( 43.53%) + 287. (0.00001) RY*(14) C 9 s( 0.55%)p99.99( 91.08%)d15.04( 8.23%) + f 0.27( 0.15%) + 288. (0.00002) RY*(15) C 9 s( 6.22%)p 0.52( 3.22%)d 8.35( 51.90%) + f 6.22( 38.67%) + 289. (0.00000) RY*(16) C 9 s( 98.01%)p 0.01( 0.62%)d 0.01( 1.04%) + f 0.00( 0.34%) + 290. (0.00000) RY*(17) C 9 s( 3.48%)p 1.39( 4.83%)d26.27( 91.51%) + f 0.05( 0.17%) + 291. (0.00000) RY*(18) C 9 s( 2.89%)p 0.19( 0.55%)d33.37( 96.34%) + f 0.08( 0.23%) + 292. (0.00000) RY*(19) C 9 s( 1.24%)p 1.64( 2.03%)d76.47( 94.66%) + f 1.67( 2.07%) + 293. (0.00000) RY*(20) C 9 s( 1.03%)p 3.45( 3.56%)d 3.14( 3.24%) + f89.23( 92.16%) + 294. (0.00000) RY*(21) C 9 s( 4.30%)p 0.30( 1.28%)d 0.87( 3.73%) + f21.07( 90.69%) + 295. (0.00000) RY*(22) C 9 s( 0.91%)p 0.69( 0.62%)d 2.95( 2.67%) + f99.99( 95.80%) + 296. (0.00000) RY*(23) C 9 s( 8.02%)p 0.15( 1.20%)d 0.55( 4.41%) + f10.77( 86.38%) + 297. (0.00000) RY*(24) C 9 s( 3.92%)p 0.24( 0.95%)d 5.72( 22.43%) + f18.53( 72.70%) + 298. (0.00000) RY*(25) C 9 s( 1.24%)p 1.50( 1.86%)d22.15( 27.57%) + f55.70( 69.33%) + 299. (0.00001) RY*(26) C 9 s( 10.14%)p 0.06( 0.61%)d 0.72( 7.35%) + f 8.08( 81.91%) + 300. (0.00214) RY*( 1) C 10 s( 0.43%)p99.99( 89.66%)d22.99( 9.90%) + f 0.02( 0.01%) + -0.0000 0.0042 0.0654 0.0015 -0.0013 + 0.0111 0.2106 -0.0110 -0.0140 -0.8165 + -0.0840 0.0042 0.4171 0.0638 -0.0338 + -0.1523 0.0006 0.1125 0.0146 -0.1004 + 0.0554 -0.2167 -0.0251 0.0321 -0.0086 + -0.0003 0.0014 -0.0016 0.0014 0.0003 + -0.0014 + 301. (0.00103) RY*( 2) C 10 s( 6.03%)p15.04( 90.78%)d 0.51( 3.11%) + f 0.01( 0.08%) + -0.0000 -0.0101 0.2453 -0.0092 0.0016 + -0.0273 0.9074 0.1307 -0.0053 0.0965 + 0.0226 0.0047 -0.2382 -0.0039 0.0309 + 0.0073 -0.0220 -0.0023 -0.0844 0.0468 + -0.1353 0.0422 0.0115 0.0055 -0.0021 + -0.0149 -0.0027 -0.0116 -0.0114 -0.0011 + 0.0164 + 302. (0.00077) RY*( 3) C 10 s( 0.82%)p84.85( 69.50%)d35.73( 29.27%) + f 0.50( 0.41%) + -0.0000 0.0012 0.0802 -0.0418 0.0035 + -0.0017 -0.1408 -0.0047 -0.0000 -0.3700 + 0.1978 0.0024 -0.6487 0.2798 0.0793 + 0.2168 0.3137 0.1855 0.1902 0.0050 + -0.0631 -0.0133 -0.2530 -0.0471 0.0045 + 0.0105 0.0302 0.0268 -0.0376 0.0005 + 0.0309 + 303. (0.00040) RY*( 4) C 10 s( 67.58%)p 0.10( 6.74%)d 0.37( 25.12%) + f 0.01( 0.56%) + -0.0000 -0.0018 0.7848 -0.2446 -0.0001 + -0.0132 -0.1935 -0.0693 -0.0002 -0.0294 + 0.0239 -0.0008 0.1519 -0.0225 -0.3378 + 0.2182 0.0426 -0.1437 -0.0897 0.1121 + -0.1164 0.1753 0.0304 0.0355 0.0089 + 0.0024 -0.0155 0.0074 -0.0327 -0.0540 + 0.0350 + 304. (0.00028) RY*( 5) C 10 s( 0.97%)p24.86( 24.13%)d75.97( 73.73%) + f 1.20( 1.17%) + 0.0000 -0.0022 0.0771 0.0609 0.0073 + 0.0038 0.0236 0.0507 0.0029 0.1771 + 0.0951 0.0040 0.3701 0.2464 0.3770 + 0.0154 0.6444 0.1625 -0.2468 0.2198 + 0.0230 -0.0063 0.0449 -0.2039 0.0023 + 0.0772 0.0267 -0.0407 -0.0335 0.0427 + -0.0196 + 305. (0.00023) RY*( 6) C 10 s( 2.35%)p 3.00( 7.06%)d37.15( 87.35%) + f 1.38( 3.24%) + 0.0000 -0.0026 -0.1009 0.1141 0.0173 + 0.0296 -0.1311 0.0628 0.0004 -0.1990 + -0.0813 -0.0020 -0.0409 0.0261 0.1253 + -0.2287 -0.1660 0.0955 -0.2695 0.1906 + -0.6683 0.4586 0.0300 -0.0452 -0.0974 + 0.0128 0.0016 -0.0860 0.0857 -0.0110 + 0.0889 + 306. (0.00013) RY*( 7) C 10 s( 27.79%)p 0.35( 9.66%)d 2.16( 60.07%) + f 0.09( 2.48%) + 0.0000 -0.0027 0.4391 0.2897 -0.0349 + -0.0074 -0.1307 0.2033 0.0170 0.0065 + -0.1103 -0.0070 -0.1573 -0.0296 0.2606 + -0.5285 -0.1553 0.1280 0.1287 0.0868 + 0.3941 0.1604 -0.0413 -0.0778 0.0553 + -0.0611 -0.0081 0.0616 0.0364 0.0699 + -0.0889 + 307. (0.00008) RY*( 8) C 10 s( 0.62%)p32.92( 20.53%)d99.99( 76.71%) + f 3.43( 2.14%) + 308. (0.00005) RY*( 9) C 10 s( 5.41%)p 0.61( 3.33%)d16.28( 88.11%) + f 0.58( 3.15%) + 309. (0.00002) RY*(10) C 10 s( 12.94%)p 3.34( 43.17%)d 2.39( 30.98%) + f 1.00( 12.90%) + 310. (0.00002) RY*(11) C 10 s( 1.03%)p14.27( 14.73%)d62.42( 64.46%) + f19.14( 19.77%) + 311. (0.00002) RY*(12) C 10 s( 1.11%)p56.70( 62.97%)d21.07( 23.40%) + f11.27( 12.52%) + 312. (0.00003) RY*(13) C 10 s( 10.64%)p 0.60( 6.35%)d 6.72( 71.50%) + f 1.08( 11.51%) + 313. (0.00001) RY*(14) C 10 s( 10.77%)p 5.84( 62.89%)d 2.36( 25.41%) + f 0.09( 0.93%) + 314. (0.00000) RY*(15) C 10 s( 0.65%)p 0.56( 0.36%)d99.99( 98.82%) + f 0.26( 0.17%) + 315. (0.00000) RY*(16) C 10 s( 97.83%)p 0.00( 0.23%)d 0.01( 1.47%) + f 0.00( 0.48%) + 316. (0.00000) RY*(17) C 10 s( 1.74%)p38.41( 66.99%)d17.21( 30.01%) + f 0.72( 1.26%) + 317. (0.00001) RY*(18) C 10 s( 42.27%)p 0.08( 3.24%)d 1.22( 51.64%) + f 0.07( 2.84%) + 318. (0.00000) RY*(19) C 10 s( 2.29%)p 0.15( 0.35%)d41.69( 95.61%) + f 0.76( 1.75%) + 319. (0.00000) RY*(20) C 10 s( 0.28%)p11.50( 3.20%)d24.50( 6.82%) + f99.99( 89.70%) + 320. (0.00000) RY*(21) C 10 s( 0.76%)p 5.94( 4.51%)d 5.29( 4.02%) + f99.99( 90.71%) + 321. (0.00000) RY*(22) C 10 s( 0.06%)p 4.49( 0.29%)d13.22( 0.84%) + f99.99( 98.81%) + 322. (0.00000) RY*(23) C 10 s( 0.42%)p 0.77( 0.32%)d16.16( 6.72%) + f99.99( 92.55%) + 323. (0.00000) RY*(24) C 10 s( 0.51%)p 5.21( 2.64%)d 5.89( 2.99%) + f99.99( 93.86%) + 324. (0.00000) RY*(25) C 10 s( 4.00%)p 1.20( 4.80%)d 2.18( 8.71%) + f20.63( 82.49%) + 325. (0.00000) RY*(26) C 10 s( 0.78%)p 2.53( 1.98%)d29.10( 22.79%) + f95.02( 74.44%) + 326. (0.00333) RY*( 1) C 11 s( 3.18%)p27.28( 86.80%)d 3.13( 9.97%) + f 0.02( 0.05%) + 0.0000 0.0054 0.1646 0.0686 0.0016 + 0.0150 -0.9081 -0.0166 -0.0026 0.2052 + -0.0238 0.0013 -0.0155 0.0059 0.1380 + -0.0984 -0.0536 0.0263 0.0029 0.0799 + -0.0949 0.2112 0.0703 -0.0491 0.0183 + -0.0079 -0.0031 0.0026 -0.0041 0.0092 + 0.0007 + 327. (0.00237) RY*( 2) C 11 s( 0.00%)p 1.00( 95.14%)d 0.05( 4.74%) + f 0.00( 0.12%) + 0.0000 0.0001 0.0004 0.0012 -0.0002 + -0.0003 -0.1973 0.0032 -0.0023 -0.9398 + 0.0390 0.0100 -0.1657 -0.0161 0.0700 + -0.1922 0.0245 -0.0127 -0.0037 0.0027 + 0.0200 -0.0657 0.0036 -0.0031 0.0033 + 0.0009 0.0043 0.0037 -0.0002 0.0182 + 0.0283 + 328. (0.00097) RY*( 3) C 11 s( 0.00%)p 1.00( 93.70%)d 0.06( 5.98%) + f 0.00( 0.32%) + 0.0000 0.0003 0.0045 -0.0045 0.0022 + -0.0011 -0.0759 -0.0675 -0.0089 -0.1534 + -0.0047 0.0041 0.9484 0.0587 -0.1932 + -0.0710 0.0015 0.1060 0.0339 -0.0478 + -0.0235 -0.0255 0.0120 0.0372 0.0059 + -0.0063 -0.0221 -0.0405 0.0291 0.0073 + -0.0098 + 329. (0.00060) RY*( 4) C 11 s( 2.01%)p13.77( 27.71%)d34.12( 68.70%) + f 0.78( 1.57%) + -0.0000 0.0024 0.1201 -0.0741 -0.0144 + -0.0038 0.1682 0.0429 -0.0034 0.0505 + -0.4265 -0.0019 0.0915 0.2328 0.6595 + -0.3383 -0.1649 0.1903 0.1268 0.0356 + 0.0992 -0.1384 0.1542 -0.0634 0.1148 + 0.0274 -0.0121 0.0260 0.0230 -0.0210 + -0.0055 + 330. (0.00042) RY*( 5) C 11 s( 7.67%)p 2.59( 19.88%)d 9.17( 70.35%) + f 0.27( 2.10%) + 0.0000 0.0013 0.2767 -0.0103 0.0045 + 0.0082 -0.0943 -0.4268 -0.0007 0.0431 + -0.0107 0.0036 -0.0755 0.0006 -0.1427 + 0.0007 -0.0153 -0.0705 0.3607 -0.1972 + 0.6431 -0.1714 -0.0432 0.2531 -0.0038 + -0.0022 0.0091 0.0620 0.0865 0.0649 + -0.0733 + 331. (0.00028) RY*( 6) C 11 s( 4.52%)p 2.29( 10.35%)d18.62( 84.18%) + f 0.21( 0.95%) + -0.0000 -0.0000 0.2071 -0.0479 -0.0055 + -0.0037 0.0836 0.0939 -0.0063 -0.0438 + 0.0707 0.0110 0.0649 -0.2763 -0.0340 + -0.0111 -0.8124 -0.3798 0.1180 0.1081 + -0.0752 0.0656 -0.0088 -0.0264 -0.0325 + 0.0023 -0.0204 0.0730 -0.0328 -0.0390 + 0.0088 + 332. (0.00023) RY*( 7) C 11 s( 45.08%)p 0.11( 4.90%)d 1.11( 49.94%) + f 0.00( 0.08%) + -0.0000 -0.0051 0.6512 -0.1631 0.0042 + -0.0009 0.0237 0.2099 -0.0020 -0.0231 + 0.0537 -0.0049 0.0296 0.0041 -0.0804 + 0.1661 0.1378 0.1346 -0.2317 0.3563 + 0.1708 -0.2292 -0.1965 -0.3569 -0.0038 + 0.0000 0.0011 -0.0198 0.0170 0.0092 + 0.0081 + 333. (0.00021) RY*( 8) C 11 s( 31.85%)p 0.13( 4.27%)d 1.95( 62.16%) + f 0.05( 1.72%) + -0.0000 0.0010 0.5614 -0.0567 -0.0083 + -0.0063 0.1751 0.0618 0.0050 -0.0313 + 0.0827 0.0015 -0.0103 -0.0152 0.0689 + -0.1259 0.1581 0.0153 -0.1358 -0.2902 + -0.2268 0.4198 0.0655 0.4911 0.0011 + -0.0036 0.0021 -0.0221 0.0392 -0.0918 + 0.0819 + 334. (0.00013) RY*( 9) C 11 s( 7.62%)p 2.17( 16.57%)d 9.78( 74.50%) + f 0.17( 1.31%) + 0.0000 0.0043 0.1287 0.2382 -0.0537 + 0.0052 0.0987 0.1637 -0.0026 -0.0170 + 0.2993 -0.0010 0.0277 -0.1962 0.0674 + 0.0637 0.2227 0.0552 0.6177 0.0466 + -0.0434 0.0912 0.4572 -0.2844 0.0066 + 0.0314 -0.0153 -0.0535 0.0288 -0.0276 + 0.0856 + 335. (0.00008) RY*(10) C 11 s( 1.54%)p31.53( 48.42%)d29.44( 45.21%) + f 3.15( 4.83%) + 336. (0.00009) RY*(11) C 11 s( 7.92%)p 5.81( 46.04%)d 5.07( 40.15%) + f 0.75( 5.90%) + 337. (0.00004) RY*(12) C 11 s( 4.67%)p 3.12( 14.59%)d15.52( 72.48%) + f 1.77( 8.26%) + 338. (0.00004) RY*(13) C 11 s( 43.70%)p 0.52( 22.56%)d 0.64( 28.01%) + f 0.13( 5.73%) + 339. (0.00002) RY*(14) C 11 s( 15.51%)p 0.29( 4.46%)d 4.67( 72.38%) + f 0.49( 7.65%) + 340. (0.00002) RY*(15) C 11 s( 0.85%)p91.36( 77.86%)d12.11( 10.32%) + f12.87( 10.97%) + 341. (0.00001) RY*(16) C 11 s( 1.65%)p 2.95( 4.86%)d53.33( 87.96%) + f 3.35( 5.53%) + 342. (0.00000) RY*(17) C 11 s( 99.32%)p 0.00( 0.12%)d 0.01( 0.53%) + f 0.00( 0.03%) + 343. (0.00001) RY*(18) C 11 s( 4.82%)p 0.75( 3.59%)d18.84( 90.81%) + f 0.16( 0.78%) + 344. (0.00001) RY*(19) C 11 s( 1.94%)p 0.48( 0.93%)d49.73( 96.39%) + f 0.38( 0.75%) + 345. (0.00000) RY*(20) C 11 s( 0.00%)p 1.00( 4.63%)d 0.41( 1.92%) + f20.20( 93.45%) + 346. (0.00000) RY*(21) C 11 s( 1.44%)p 0.50( 0.72%)d 3.17( 4.55%) + f64.96( 93.29%) + 347. (0.00000) RY*(22) C 11 s( 0.00%)p 1.00( 0.57%)d 0.61( 0.35%) + f99.99( 99.08%) + 348. (0.00000) RY*(23) C 11 s( 0.17%)p 5.91( 1.02%)d26.79( 4.61%) + f99.99( 94.20%) + 349. (0.00001) RY*(24) C 11 s( 1.43%)p 2.73( 3.88%)d 4.23( 6.03%) + f62.21( 88.67%) + 350. (0.00001) RY*(25) C 11 s( 11.72%)p 0.20( 2.34%)d 0.32( 3.72%) + f 7.01( 82.21%) + 351. (0.00000) RY*(26) C 11 s( 1.44%)p 2.94( 4.22%)d 2.73( 3.92%) + f62.94( 90.42%) + 352. (0.00341) RY*( 1) C 12 s( 3.18%)p28.33( 89.95%)d 2.14( 6.80%) + f 0.02( 0.07%) + -0.0000 0.0038 0.1629 0.0720 0.0032 + -0.0154 0.9320 0.0153 0.0025 -0.1736 + -0.0053 0.0023 0.0173 -0.0000 0.0180 + -0.0927 0.0013 0.0032 0.0056 -0.0112 + -0.0486 0.2374 0.0009 -0.0128 0.0008 + 0.0257 -0.0049 -0.0028 -0.0064 -0.0010 + 0.0004 + 353. (0.00225) RY*( 2) C 12 s( 0.00%)p 1.00( 94.77%)d 0.05( 5.13%) + f 0.00( 0.10%) + 0.0000 0.0001 -0.0004 0.0051 0.0004 + -0.0011 -0.1678 0.0073 -0.0059 -0.8763 + 0.0373 -0.0075 0.3872 0.0120 -0.0001 + 0.1914 0.0098 -0.0985 -0.0017 0.0170 + 0.0052 0.0672 0.0069 -0.0047 -0.0039 + -0.0034 0.0022 -0.0096 0.0039 0.0183 + 0.0227 + 354. (0.00075) RY*( 3) C 12 s( 0.00%)p 1.00( 89.30%)d 0.11( 10.10%) + f 0.01( 0.59%) + -0.0000 0.0001 0.0038 0.0012 0.0005 + 0.0010 0.0550 0.0052 0.0055 0.3795 + 0.0328 0.0005 0.8584 0.0892 -0.2324 + -0.0464 -0.0639 -0.1784 0.0087 0.0337 + -0.0863 -0.0174 0.0005 -0.0045 -0.0096 + -0.0073 -0.0188 -0.0654 0.0249 -0.0092 + -0.0213 + 355. (0.00052) RY*( 4) C 12 s( 13.46%)p 1.00( 13.49%)d 5.28( 71.03%) + f 0.15( 2.02%) + -0.0000 0.0017 0.3558 -0.0893 0.0074 + -0.0079 0.1051 0.3423 0.0014 -0.0116 + -0.0795 0.0041 -0.0003 -0.0108 -0.2365 + 0.1798 0.0516 0.0319 -0.0178 0.2183 + 0.6038 -0.4303 0.0185 0.1426 -0.0049 + -0.0215 0.0025 0.0134 0.0389 -0.1144 + 0.0701 + 356. (0.00041) RY*( 5) C 12 s( 0.22%)p99.99( 45.04%)d99.99( 53.07%) + f 7.41( 1.66%) + -0.0000 0.0006 -0.0325 0.0344 -0.0012 + 0.0009 0.0083 -0.1211 0.0032 0.0772 + -0.6191 0.0067 -0.0049 -0.2155 -0.2718 + 0.4587 0.4102 0.0684 -0.0772 0.0369 + -0.1482 0.1994 0.0667 -0.0048 -0.0820 + -0.0137 -0.0767 0.0304 -0.0118 -0.0234 + -0.0468 + 357. (0.00031) RY*( 6) C 12 s( 0.12%)p99.99( 13.28%)d99.99( 84.26%) + f19.53( 2.34%) + 0.0000 -0.0019 0.0346 -0.0003 -0.0002 + -0.0044 0.0275 -0.1423 -0.0101 -0.0715 + -0.2745 -0.0134 -0.1619 0.0696 -0.4006 + 0.0990 -0.6675 -0.2117 0.0111 -0.3895 + -0.0255 -0.1232 -0.0800 -0.0886 0.0187 + -0.0096 -0.0720 -0.0569 -0.0046 -0.0808 + -0.0893 + 358. (0.00027) RY*( 7) C 12 s( 6.13%)p 0.88( 5.43%)d14.29( 87.65%) + f 0.13( 0.79%) + -0.0000 -0.0057 0.2289 -0.0943 0.0040 + -0.0001 0.0175 -0.1366 0.0072 0.0457 + 0.1530 -0.0025 0.0836 -0.0524 0.1396 + 0.0970 0.3757 -0.0613 -0.1787 -0.7451 + 0.1346 -0.1397 -0.2689 -0.0754 -0.0184 + 0.0152 0.0325 0.0279 -0.0403 0.0290 + 0.0553 + 359. (0.00021) RY*( 8) C 12 s( 49.84%)p 0.10( 4.93%)d 0.84( 41.96%) + f 0.07( 3.27%) + -0.0000 -0.0058 0.6765 -0.2018 -0.0048 + 0.0087 -0.1927 0.0338 -0.0017 0.0327 + -0.0972 0.0010 -0.0096 0.0175 0.0582 + -0.0537 -0.0947 0.0426 0.2391 0.1182 + -0.1873 0.3298 -0.3938 0.1801 0.0157 + -0.0437 -0.0015 0.0088 0.0947 0.1202 + -0.0843 + 360. (0.00012) RY*( 9) C 12 s( 27.63%)p 0.57( 15.72%)d 1.96( 54.14%) + f 0.09( 2.51%) + 0.0000 0.0035 0.4511 0.2655 -0.0478 + -0.0022 -0.1261 -0.0404 -0.0080 0.0181 + 0.3479 -0.0013 -0.1319 0.0294 -0.3263 + 0.0099 0.0940 -0.1460 -0.1769 0.0030 + -0.1013 0.1445 0.5202 -0.2677 -0.0431 + -0.0593 0.0204 0.0804 0.0059 0.0934 + -0.0637 + 361. (0.00010) RY*(10) C 12 s( 7.11%)p 4.59( 32.62%)d 8.17( 58.06%) + f 0.31( 2.21%) + 362. (0.00007) RY*(11) C 12 s( 15.04%)p 1.62( 24.39%)d 3.71( 55.79%) + f 0.32( 4.79%) + 363. (0.00007) RY*(12) C 12 s( 0.69%)p17.55( 12.11%)d99.99( 80.53%) + f 9.67( 6.67%) + 364. (0.00002) RY*(13) C 12 s( 42.55%)p 0.38( 16.16%)d 0.64( 27.44%) + f 0.33( 13.86%) + 365. (0.00002) RY*(14) C 12 s( 2.28%)p 6.97( 15.88%)d21.92( 49.95%) + f13.99( 31.88%) + 366. (0.00001) RY*(15) C 12 s( 0.65%)p 6.43( 4.18%)d99.99( 93.49%) + f 2.58( 1.68%) + 367. (0.00001) RY*(16) C 12 s( 0.83%)p99.99( 88.60%)d12.31( 10.21%) + f 0.44( 0.37%) + 368. (0.00000) RY*(17) C 12 s( 99.05%)p 0.00( 0.03%)d 0.01( 0.74%) + f 0.00( 0.17%) + 369. (0.00000) RY*(18) C 12 s( 7.80%)p 0.15( 1.20%)d11.65( 90.91%) + f 0.01( 0.08%) + 370. (0.00000) RY*(19) C 12 s( 4.21%)p 2.90( 12.18%)d17.34( 72.99%) + f 2.52( 10.62%) + 371. (0.00000) RY*(20) C 12 s( 0.00%)p 1.00( 0.33%)d 5.91( 1.92%) + f99.99( 97.75%) + 372. (0.00000) RY*(21) C 12 s( 10.17%)p 0.75( 7.62%)d 2.03( 20.61%) + f 6.06( 61.60%) + 373. (0.00000) RY*(22) C 12 s( 0.15%)p16.52( 2.51%)d33.93( 5.16%) + f99.99( 92.18%) + 374. (0.00000) RY*(23) C 12 s( 0.50%)p 2.54( 1.27%)d 4.30( 2.15%) + f99.99( 96.09%) + 375. (0.00000) RY*(24) C 12 s( 4.23%)p 1.19( 5.06%)d 1.05( 4.46%) + f20.38( 86.25%) + 376. (0.00000) RY*(25) C 12 s( 2.66%)p 1.14( 3.04%)d 3.07( 8.17%) + f32.39( 86.13%) + 377. (0.00001) RY*(26) C 12 s( 1.55%)p 0.68( 1.06%)d 2.00( 3.10%) + f60.69( 94.29%) + 378. (0.00248) RY*( 1) C 13 s( 2.59%)p32.95( 85.19%)d 4.69( 12.13%) + f 0.04( 0.10%) + -0.0000 0.0053 0.1605 0.0083 0.0008 + -0.0107 -0.3521 -0.0271 0.0130 0.8434 + 0.1027 -0.0010 0.0626 0.0325 0.1292 + -0.2581 0.0152 -0.0489 -0.0026 0.0187 + -0.0223 -0.1807 0.0371 -0.0223 -0.0065 + -0.0215 -0.0008 -0.0004 0.0062 -0.0106 + -0.0171 + 379. (0.00092) RY*( 2) C 13 s( 3.34%)p25.27( 84.30%)d 3.53( 11.78%) + f 0.18( 0.58%) + -0.0000 -0.0036 0.1825 0.0054 -0.0056 + 0.0260 -0.7848 -0.1325 0.0086 -0.3356 + -0.0621 -0.0009 -0.3001 0.0467 0.0658 + -0.0277 -0.0319 -0.0040 -0.0230 -0.0237 + -0.2749 0.1587 0.0978 -0.0163 -0.0027 + -0.0343 0.0340 0.0132 0.0030 0.0348 + -0.0460 + 380. (0.00074) RY*( 3) C 13 s( 0.07%)p99.99( 79.05%)d99.99( 20.36%) + f 8.05( 0.53%) + 0.0000 0.0010 0.0166 0.0194 -0.0015 + -0.0025 -0.1479 -0.0532 -0.0022 -0.1716 + 0.0453 0.0129 0.8252 -0.2304 0.1255 + -0.1457 0.0176 0.1133 0.3186 -0.0499 + -0.1642 0.0916 0.1185 -0.0069 0.0163 + -0.0452 0.0008 -0.0529 -0.0044 -0.0086 + -0.0089 + 381. (0.00044) RY*( 4) C 13 s( 55.64%)p 0.20( 11.27%)d 0.56( 31.39%) + f 0.03( 1.70%) + -0.0000 0.0037 0.7200 -0.1950 -0.0001 + 0.0005 0.3110 0.0111 -0.0012 0.1222 + -0.0276 0.0004 0.0088 0.0108 -0.2054 + 0.1366 -0.0581 0.0003 -0.0085 -0.0454 + -0.3826 0.2974 0.1101 0.0248 0.0111 + -0.0409 0.0438 0.0243 -0.0062 0.1098 + -0.0239 + 382. (0.00033) RY*( 5) C 13 s( 3.43%)p 4.86( 16.69%)d22.65( 77.74%) + f 0.62( 2.14%) + 0.0000 0.0067 -0.1019 0.1540 -0.0135 + -0.0277 0.3259 -0.1305 -0.0130 -0.0475 + 0.0528 -0.0030 -0.1935 -0.0124 0.5222 + -0.5326 0.1133 -0.0608 -0.1358 0.0182 + -0.2603 0.2998 0.1513 -0.0725 -0.0112 + -0.0718 0.0034 0.0153 0.0498 -0.0877 + -0.0757 + 383. (0.00019) RY*( 6) C 13 s( 1.21%)p11.98( 14.52%)d68.16( 82.62%) + f 1.37( 1.66%) + -0.0000 0.0027 0.1090 0.0148 -0.0044 + 0.0043 0.0051 -0.0171 -0.0044 -0.1018 + -0.0747 0.0035 0.1945 0.3017 0.1424 + -0.0275 -0.4489 -0.6983 -0.0932 -0.2434 + 0.1728 -0.0375 0.0234 -0.1274 0.0666 + -0.0412 0.0185 0.0038 -0.0974 -0.0231 + -0.0065 + 384. (0.00015) RY*( 7) C 13 s( 22.84%)p 0.27( 6.07%)d 3.04( 69.38%) + f 0.07( 1.71%) + -0.0000 0.0032 0.4775 -0.0079 -0.0199 + 0.0219 0.0201 -0.0588 -0.0109 -0.1728 + 0.0262 -0.0026 -0.1177 -0.1087 0.1202 + -0.2864 -0.0594 0.2756 0.1359 -0.0197 + 0.6775 -0.0911 0.1698 -0.0536 0.0407 + -0.0028 0.1200 -0.0029 0.0157 -0.0281 + 0.0027 + 385. (0.00010) RY*( 8) C 13 s( 7.70%)p 1.66( 12.75%)d 9.81( 75.53%) + f 0.52( 4.02%) + 0.0000 -0.0184 0.0262 0.2722 0.0430 + -0.0018 0.0178 -0.0045 -0.0031 0.0629 + 0.3063 -0.0023 -0.1692 0.0274 0.0586 + 0.0007 -0.3689 0.1406 0.4474 -0.2343 + -0.0302 0.2430 -0.5214 0.0956 -0.0318 + 0.0056 -0.1732 -0.0881 0.0004 -0.0333 + 0.0187 + 386. (0.00006) RY*( 9) C 13 s( 14.20%)p 0.97( 13.79%)d 4.78( 67.93%) + f 0.29( 4.07%) + 387. (0.00003) RY*(10) C 13 s( 8.24%)p 3.69( 30.37%)d 6.61( 54.41%) + f 0.85( 6.98%) + 388. (0.00002) RY*(11) C 13 s( 60.24%)p 0.07( 4.23%)d 0.42( 25.24%) + f 0.17( 10.29%) + 389. (0.00001) RY*(12) C 13 s( 0.17%)p69.65( 12.10%)d99.99( 87.54%) + f 1.06( 0.18%) + 390. (0.00001) RY*(13) C 13 s( 2.24%)p34.19( 76.46%)d 9.46( 21.15%) + f 0.07( 0.15%) + 391. (0.00001) RY*(14) C 13 s( 1.51%)p50.95( 76.72%)d14.34( 21.59%) + f 0.12( 0.18%) + 392. (0.00001) RY*(15) C 13 s( 0.88%)p59.67( 52.79%)d38.97( 34.48%) + f13.39( 11.85%) + 393. (0.00000) RY*(16) C 13 s( 98.11%)p 0.00( 0.21%)d 0.02( 1.60%) + f 0.00( 0.08%) + 394. (0.00001) RY*(17) C 13 s( 3.52%)p 2.64( 9.30%)d23.80( 83.77%) + f 0.97( 3.41%) + 395. (0.00000) RY*(18) C 13 s( 0.05%)p35.54( 1.66%)d99.99( 98.27%) + f 0.61( 0.03%) + 396. (0.00000) RY*(19) C 13 s( 1.82%)p 0.19( 0.35%)d53.62( 97.75%) + f 0.04( 0.08%) + 397. (0.00000) RY*(20) C 13 s( 0.42%)p 3.31( 1.39%)d 2.94( 1.24%) + f99.99( 96.95%) + 398. (0.00000) RY*(21) C 13 s( 1.24%)p 0.38( 0.47%)d 2.54( 3.15%) + f76.81( 95.14%) + 399. (0.00000) RY*(22) C 13 s( 4.39%)p 1.29( 5.67%)d 0.63( 2.76%) + f19.86( 87.18%) + 400. (0.00000) RY*(23) C 13 s( 1.64%)p 1.15( 1.88%)d 0.60( 0.98%) + f58.38( 95.51%) + 401. (0.00000) RY*(24) C 13 s( 0.04%)p 7.87( 0.35%)d41.44( 1.83%) + f99.99( 97.77%) + 402. (0.00001) RY*(25) C 13 s( 4.34%)p 0.05( 0.22%)d 3.13( 13.60%) + f18.85( 81.83%) + 403. (0.00000) RY*(26) C 13 s( 0.22%)p11.58( 2.59%)d 6.16( 1.37%) + f99.99( 95.82%) + 404. (0.00260) RY*( 1) C 14 s( 1.80%)p46.96( 84.31%)d 7.68( 13.79%) + f 0.06( 0.11%) + -0.0000 0.0060 0.1294 0.0338 0.0048 + 0.0149 0.5253 0.0267 0.0195 0.7383 + 0.0658 0.0031 0.1275 0.0114 -0.0295 + 0.3055 -0.0105 0.0396 -0.0334 0.0454 + 0.1229 -0.1307 0.0671 -0.0458 0.0084 + 0.0000 0.0233 0.0075 -0.0002 -0.0003 + 0.0209 + 405. (0.00101) RY*( 2) C 14 s( 0.38%)p99.99( 92.65%)d17.35( 6.67%) + f 0.75( 0.29%) + -0.0000 -0.0030 0.0288 0.0547 0.0043 + -0.0274 0.7713 0.2133 0.0225 -0.5120 + -0.1420 0.0016 -0.0507 -0.0001 -0.0737 + 0.0748 -0.0195 0.0125 0.0317 -0.0178 + -0.1610 0.1473 -0.0740 0.0276 -0.0056 + -0.0343 -0.0094 -0.0083 0.0055 0.0009 + -0.0387 + 406. (0.00055) RY*( 3) C 14 s( 0.05%)p99.99( 75.83%)d99.99( 23.65%) + f 8.64( 0.47%) + 0.0000 -0.0004 0.0222 -0.0073 0.0008 + 0.0008 0.0305 -0.0137 0.0018 0.1254 + -0.0179 -0.0155 -0.8462 0.1575 0.0768 + -0.0507 -0.3015 0.1772 -0.2986 0.0746 + -0.0219 -0.0090 -0.0957 0.0352 -0.0105 + -0.0170 0.0025 -0.0031 -0.0634 -0.0136 + 0.0101 + 407. (0.00039) RY*( 4) C 14 s( 63.31%)p 0.06( 3.57%)d 0.52( 32.70%) + f 0.01( 0.43%) + 0.0000 -0.0064 0.7807 -0.1533 0.0053 + -0.0169 0.0654 0.0083 0.0021 -0.1094 + 0.1362 -0.0001 0.0224 0.0050 0.3119 + -0.3028 0.0606 -0.0635 0.0353 -0.0012 + 0.2061 -0.2421 -0.1401 0.0913 0.0048 + -0.0452 0.0244 0.0145 0.0122 -0.0172 + 0.0309 + 408. (0.00026) RY*( 5) C 14 s( 4.57%)p 2.76( 12.61%)d17.68( 80.73%) + f 0.46( 2.09%) + 0.0000 -0.0092 0.2102 -0.0225 0.0299 + 0.0228 -0.0459 -0.0181 -0.0140 0.3017 + -0.1695 -0.0012 0.0565 -0.0002 0.2409 + -0.1338 -0.0179 -0.0311 0.1265 -0.0849 + -0.4503 0.6843 -0.1665 0.0902 -0.0240 + 0.0199 -0.0852 -0.0342 0.0173 -0.0903 + -0.0554 + 409. (0.00018) RY*( 6) C 14 s( 0.03%)p 7.85( 0.24%)d99.99( 99.31%) + f14.14( 0.43%) + 0.0000 -0.0010 0.0146 0.0092 0.0014 + 0.0004 0.0053 -0.0087 -0.0019 0.0150 + -0.0024 0.0075 0.0383 -0.0224 -0.0272 + -0.0686 0.4558 0.6248 -0.2935 -0.5323 + -0.0912 -0.0607 -0.0687 -0.0565 -0.0352 + -0.0210 0.0030 -0.0102 -0.0480 -0.0108 + -0.0070 + 410. (0.00008) RY*( 7) C 14 s( 22.41%)p 0.80( 17.84%)d 2.38( 53.28%) + f 0.29( 6.48%) + 411. (0.00004) RY*( 8) C 14 s( 5.58%)p 1.44( 8.02%)d14.67( 81.86%) + f 0.81( 4.54%) + 412. (0.00002) RY*( 9) C 14 s( 0.37%)p63.51( 23.63%)d99.99( 73.83%) + f 5.84( 2.17%) + 413. (0.00002) RY*(10) C 14 s( 65.55%)p 0.09( 6.10%)d 0.17( 11.11%) + f 0.26( 17.25%) + 414. (0.00001) RY*(11) C 14 s( 4.86%)p17.26( 83.84%)d 2.19( 10.62%) + f 0.14( 0.68%) + 415. (0.00002) RY*(12) C 14 s( 2.73%)p 2.64( 7.21%)d32.07( 87.65%) + f 0.88( 2.40%) + 416. (0.00001) RY*(13) C 14 s( 3.68%)p21.06( 77.47%)d 4.87( 17.93%) + f 0.25( 0.93%) + 417. (0.00000) RY*(14) C 14 s( 0.10%)p62.43( 6.08%)d99.99( 93.80%) + f 0.20( 0.02%) + 418. (0.00000) RY*(15) C 14 s( 0.07%)p12.20( 0.89%)d99.99( 99.01%) + f 0.31( 0.02%) + 419. (0.00001) RY*(16) C 14 s( 3.52%)p 2.09( 7.37%)d25.13( 88.53%) + f 0.16( 0.57%) + 420. (0.00000) RY*(17) C 14 s( 97.89%)p 0.00( 0.43%)d 0.02( 1.58%) + f 0.00( 0.10%) + 421. (0.00000) RY*(18) C 14 s( 0.76%)p99.99( 88.66%)d13.60( 10.32%) + f 0.35( 0.27%) + 422. (0.00000) RY*(19) C 14 s( 3.45%)p 0.15( 0.50%)d27.72( 95.64%) + f 0.12( 0.41%) + 423. (0.00000) RY*(20) C 14 s( 0.04%)p 1.69( 0.07%)d 8.65( 0.38%) + f99.99( 99.50%) + 424. (0.00000) RY*(21) C 14 s( 0.26%)p 2.41( 0.63%)d 9.59( 2.50%) + f99.99( 96.61%) + 425. (0.00000) RY*(22) C 14 s( 0.61%)p 0.64( 0.39%)d 4.55( 2.78%) + f99.99( 96.22%) + 426. (0.00000) RY*(23) C 14 s( 1.03%)p 0.43( 0.44%)d 0.52( 0.54%) + f95.37( 98.00%) + 427. (0.00000) RY*(24) C 14 s( 0.05%)p 2.84( 0.14%)d23.11( 1.16%) + f99.99( 98.64%) + 428. (0.00000) RY*(25) C 14 s( 2.05%)p 0.46( 0.94%)d 3.41( 7.01%) + f43.81( 89.99%) + 429. (0.00000) RY*(26) C 14 s( 14.90%)p 0.04( 0.53%)d 0.22( 3.26%) + f 5.46( 81.31%) + 430. (0.00266) RY*( 1) C 15 s( 3.83%)p21.54( 82.56%)d 3.53( 13.54%) + f 0.02( 0.07%) + -0.0000 0.0072 0.1803 0.0759 0.0032 + 0.0241 0.8873 0.0993 -0.0045 -0.1651 + -0.0184 0.0006 0.0168 0.0020 0.0307 + -0.1197 -0.0070 0.0031 -0.0099 -0.0311 + -0.0798 0.3125 0.0993 -0.0712 0.0012 + 0.0256 -0.0049 -0.0023 -0.0038 -0.0001 + 0.0001 + 431. (0.00114) RY*( 2) C 15 s( 0.00%)p 1.00( 76.88%)d 0.29( 22.55%) + f 0.01( 0.56%) + -0.0000 -0.0000 -0.0014 0.0023 -0.0001 + 0.0047 -0.1474 -0.0571 0.0259 -0.8007 + -0.3071 0.0051 -0.0703 -0.0523 0.3404 + -0.2743 0.0670 -0.0453 -0.0061 0.0010 + 0.1295 -0.1047 0.0013 -0.0020 -0.0097 + -0.0059 -0.0331 0.0060 0.0004 0.0342 + 0.0567 + 432. (0.00081) RY*( 3) C 15 s( 0.01%)p 1.00( 81.63%)d 0.22( 18.12%) + f 0.00( 0.24%) + -0.0000 -0.0000 0.0062 -0.0056 0.0006 + 0.0014 0.0283 -0.0094 0.0051 0.0626 + -0.0427 -0.0198 -0.8704 0.2273 0.0453 + -0.0141 -0.3920 0.1290 0.0855 0.0066 + 0.0316 -0.0063 -0.0091 0.0123 -0.0155 + 0.0028 0.0167 -0.0395 0.0144 0.0075 + 0.0066 + 433. (0.00035) RY*( 4) C 15 s( 1.90%)p14.54( 27.66%)d35.64( 67.77%) + f 1.40( 2.66%) + 0.0000 -0.0011 0.1345 -0.0304 0.0021 + -0.0081 0.0935 0.0022 -0.0395 0.5050 + -0.0915 -0.0059 0.0515 -0.0125 0.4830 + -0.5517 0.0540 -0.0732 -0.0055 0.0098 + 0.2470 -0.2654 -0.0093 0.0108 -0.0330 + -0.0140 -0.0941 -0.0026 0.0036 0.0760 + 0.1034 + 434. (0.00034) RY*( 5) C 15 s( 72.46%)p 0.03( 2.26%)d 0.34( 24.76%) + f 0.01( 0.53%) + 0.0000 -0.0063 0.8285 -0.1949 0.0124 + -0.0041 -0.0183 0.1225 0.0074 -0.0842 + -0.0077 0.0015 0.0008 0.0027 -0.2076 + 0.2000 -0.0014 0.0137 -0.0306 0.0627 + 0.2952 -0.2487 -0.0587 0.0835 0.0063 + 0.0172 0.0115 -0.0063 -0.0208 0.0438 + -0.0493 + 435. (0.00017) RY*( 6) C 15 s( 0.60%)p 0.24( 0.14%)d99.99( 99.16%) + f 0.15( 0.09%) + -0.0000 -0.0005 -0.0526 0.0568 0.0070 + 0.0010 0.0150 -0.0114 -0.0012 -0.0060 + 0.0051 0.0076 0.0300 -0.0081 -0.0399 + -0.0608 0.0755 0.1550 0.3456 0.8758 + 0.0834 0.1033 0.0676 0.2189 0.0002 + -0.0232 0.0029 -0.0063 -0.0177 0.0033 + 0.0031 + 436. (0.00008) RY*( 7) C 15 s( 13.36%)p 1.59( 21.21%)d 4.65( 62.14%) + f 0.25( 3.29%) + 437. (0.00002) RY*( 8) C 15 s( 80.89%)p 0.09( 7.56%)d 0.07( 5.44%) + f 0.08( 6.11%) + 438. (0.00003) RY*( 9) C 15 s( 2.13%)p 2.74( 5.84%)d40.32( 85.86%) + f 2.90( 6.17%) + 439. (0.00003) RY*(10) C 15 s( 0.18%)p10.31( 1.83%)d99.99( 96.23%) + f 9.96( 1.76%) + 440. (0.00000) RY*(11) C 15 s( 0.26%)p99.99( 92.86%)d25.93( 6.87%) + f 0.02( 0.00%) + 441. (0.00000) RY*(12) C 15 s( 0.00%)p 1.00( 16.37%)d 5.11( 83.62%) + f 0.00( 0.01%) + 442. (0.00000) RY*(13) C 15 s( 0.02%)p86.56( 1.45%)d99.99( 98.52%) + f 0.74( 0.01%) + 443. (0.00000) RY*(14) C 15 s( 0.30%)p 2.23( 0.67%)d99.99( 98.91%) + f 0.43( 0.13%) + 444. (0.00000) RY*(15) C 15 s( 11.99%)p 6.22( 74.60%)d 1.08( 12.94%) + f 0.04( 0.47%) + 445. (0.00000) RY*(16) C 15 s( 0.02%)p99.99( 99.85%)d 4.69( 0.12%) + f 0.16( 0.00%) + 446. (0.00000) RY*(17) C 15 s( 98.83%)p 0.00( 0.21%)d 0.01( 0.89%) + f 0.00( 0.06%) + 447. (0.00000) RY*(18) C 15 s( 2.36%)p 1.82( 4.29%)d39.56( 93.22%) + f 0.06( 0.14%) + 448. (0.00000) RY*(19) C 15 s( 2.59%)p 0.06( 0.16%)d37.40( 96.85%) + f 0.15( 0.39%) + 449. (0.00000) RY*(20) C 15 s( 0.01%)p 1.00( 0.06%)d 3.10( 0.19%) + f99.99( 99.74%) + 450. (0.00000) RY*(21) C 15 s( 1.83%)p 0.12( 0.23%)d 0.88( 1.62%) + f52.58( 96.32%) + 451. (0.00000) RY*(22) C 15 s( 0.10%)p 1.76( 0.18%)d17.25( 1.72%) + f99.99( 98.01%) + 452. (0.00000) RY*(23) C 15 s( 0.05%)p 2.71( 0.14%)d 2.67( 0.13%) + f99.99( 99.68%) + 453. (0.00000) RY*(24) C 15 s( 0.27%)p 0.11( 0.03%)d 1.53( 0.41%) + f99.99( 99.30%) + 454. (0.00000) RY*(25) C 15 s( 5.47%)p 0.25( 1.39%)d 0.82( 4.50%) + f16.21( 88.64%) + 455. (0.00000) RY*(26) C 15 s( 0.61%)p 0.49( 0.30%)d 5.88( 3.57%) + f99.99( 95.53%) + 456. (0.00260) RY*( 1) C 16 s( 1.78%)p47.46( 84.27%)d 7.80( 13.84%) + f 0.06( 0.11%) + -0.0000 0.0060 0.1282 0.0353 0.0047 + 0.0070 0.2272 0.0023 -0.0234 -0.8791 + -0.0710 -0.0036 -0.1120 -0.0111 -0.0598 + -0.1408 -0.0016 -0.0280 -0.0362 0.0493 + 0.1117 -0.3018 0.0678 -0.0485 -0.0087 + -0.0081 -0.0217 -0.0060 0.0054 -0.0183 + -0.0096 + 457. (0.00101) RY*( 2) C 16 s( 0.38%)p99.99( 92.71%)d17.31( 6.62%) + f 0.75( 0.29%) + -0.0000 -0.0030 0.0292 0.0543 0.0040 + -0.0337 0.9017 0.2505 -0.0111 0.1997 + 0.0553 -0.0033 0.0837 0.0087 0.1612 + -0.1536 0.0315 -0.0170 0.0267 -0.0169 + -0.0699 0.0584 -0.0728 0.0270 0.0026 + -0.0284 0.0211 0.0127 -0.0020 0.0343 + 0.0167 + 458. (0.00055) RY*( 3) C 16 s( 0.02%)p99.99( 75.91%)d99.99( 23.68%) + f20.67( 0.40%) + 0.0000 -0.0003 0.0138 0.0016 0.0007 + -0.0004 -0.0526 0.0038 -0.0018 -0.1207 + 0.0232 0.0152 0.8461 -0.1580 -0.0315 + 0.0219 0.2270 -0.0669 -0.3769 0.1606 + -0.0670 0.0317 -0.0696 0.0329 0.0059 + -0.0169 0.0007 -0.0376 -0.0455 -0.0107 + 0.0074 + 459. (0.00039) RY*( 4) C 16 s( 63.08%)p 0.06( 3.75%)d 0.52( 32.78%) + f 0.01( 0.39%) + -0.0000 -0.0063 0.7793 -0.1532 0.0057 + -0.0168 0.1033 -0.0498 0.0042 0.0786 + -0.1333 -0.0004 -0.0096 -0.0025 -0.3696 + 0.3938 -0.0361 0.0299 0.0289 -0.0085 + -0.0513 0.0155 -0.1460 0.0936 -0.0097 + -0.0485 -0.0056 -0.0004 0.0157 -0.0349 + 0.0011 + 460. (0.00026) RY*( 5) C 16 s( 4.96%)p 2.54( 12.60%)d16.18( 80.31%) + f 0.43( 2.12%) + 0.0000 -0.0094 0.2198 -0.0178 0.0300 + 0.0260 -0.1475 0.0452 0.0052 -0.2644 + 0.1657 0.0010 -0.0642 0.0046 0.1154 + -0.3513 0.0425 -0.0093 0.1063 -0.1060 + -0.4958 0.5991 -0.1704 0.0906 0.0284 + 0.0475 0.0723 0.0321 -0.0100 0.0093 + 0.1081 + 461. (0.00018) RY*( 6) C 16 s( 0.03%)p10.04( 0.31%)d99.99( 99.15%) + f16.78( 0.51%) + -0.0000 0.0005 0.0141 0.0102 -0.0019 + -0.0003 -0.0010 0.0040 0.0016 0.0241 + -0.0124 -0.0098 -0.0470 0.0045 -0.0779 + -0.1035 0.5224 0.7701 0.1465 0.2570 + 0.0252 -0.0146 0.0996 0.1022 -0.0349 + 0.0326 0.0006 0.0317 0.0415 0.0083 + -0.0085 + 462. (0.00008) RY*( 7) C 16 s( 21.94%)p 0.85( 18.69%)d 2.42( 53.04%) + f 0.29( 6.34%) + 463. (0.00004) RY*( 8) C 16 s( 5.47%)p 1.62( 8.84%)d14.78( 80.78%) + f 0.90( 4.91%) + 464. (0.00002) RY*( 9) C 16 s( 42.09%)p 0.18( 7.62%)d 0.97( 40.64%) + f 0.23( 9.65%) + 465. (0.00002) RY*(10) C 16 s( 4.77%)p14.68( 70.03%)d 4.85( 23.15%) + f 0.43( 2.05%) + 466. (0.00002) RY*(11) C 16 s( 13.46%)p 0.65( 8.79%)d 5.69( 76.60%) + f 0.09( 1.16%) + 467. (0.00001) RY*(12) C 16 s( 10.99%)p 0.84( 9.22%)d 6.59( 72.45%) + f 0.67( 7.34%) + 468. (0.00000) RY*(13) C 16 s( 98.24%)p 0.00( 0.19%)d 0.01( 1.44%) + f 0.00( 0.13%) + 469. (0.00000) RY*(14) C 16 s( 3.11%)p 3.69( 11.48%)d26.15( 81.26%) + f 1.34( 4.16%) + 470. (0.00000) RY*(15) C 16 s( 0.44%)p 4.32( 1.89%)d99.99( 96.64%) + f 2.35( 1.03%) + 471. (0.00000) RY*(16) C 16 s( 0.17%)p99.99( 97.63%)d12.48( 2.17%) + f 0.14( 0.03%) + 472. (0.00000) RY*(17) C 16 s( 5.37%)p14.98( 80.52%)d 2.53( 13.60%) + f 0.09( 0.50%) + 473. (0.00001) RY*(18) C 16 s( 1.97%)p 4.83( 9.50%)d44.92( 88.34%) + f 0.09( 0.18%) + 474. (0.00000) RY*(19) C 16 s( 4.80%)p 0.04( 0.21%)d19.75( 94.79%) + f 0.04( 0.20%) + 475. (0.00000) RY*(20) C 16 s( 0.02%)p 2.26( 0.04%)d30.20( 0.52%) + f99.99( 99.43%) + 476. (0.00000) RY*(21) C 16 s( 0.14%)p19.53( 2.64%)d13.56( 1.83%) + f99.99( 95.40%) + 477. (0.00000) RY*(22) C 16 s( 0.52%)p 0.10( 0.05%)d 4.17( 2.15%) + f99.99( 97.28%) + 478. (0.00000) RY*(23) C 16 s( 0.51%)p 0.31( 0.16%)d 3.10( 1.57%) + f99.99( 97.77%) + 479. (0.00000) RY*(24) C 16 s( 0.08%)p 3.34( 0.27%)d 5.43( 0.44%) + f99.99( 99.20%) + 480. (0.00000) RY*(25) C 16 s( 10.56%)p 0.10( 1.04%)d 0.53( 5.65%) + f 7.83( 82.75%) + 481. (0.00000) RY*(26) C 16 s( 5.17%)p 0.40( 2.05%)d 1.20( 6.18%) + f16.76( 86.61%) + 482. (0.00248) RY*( 1) C 17 s( 2.66%)p32.02( 85.19%)d 4.53( 12.06%) + f 0.03( 0.09%) + -0.0000 0.0055 0.1629 0.0048 0.0009 + -0.0147 -0.6269 -0.0557 -0.0084 -0.6638 + -0.0815 0.0009 -0.0870 -0.0275 -0.0799 + 0.3133 -0.0203 0.0502 0.0004 0.0132 + -0.0991 0.0364 0.0376 -0.0188 0.0033 + -0.0199 0.0084 0.0060 0.0037 0.0106 + 0.0164 + 483. (0.00091) RY*( 2) C 17 s( 4.00%)p20.47( 81.88%)d 3.37( 13.47%) + f 0.16( 0.66%) + -0.0000 -0.0032 0.1998 -0.0053 -0.0060 + 0.0212 -0.6250 -0.1023 -0.0174 0.6085 + 0.1000 0.0004 0.1909 -0.0158 0.1473 + -0.0826 0.0124 -0.0169 -0.0017 -0.0207 + -0.2616 0.1510 0.1170 -0.0179 -0.0076 + -0.0478 -0.0208 0.0009 0.0081 0.0597 + -0.0126 + 484. (0.00069) RY*( 3) C 17 s( 0.22%)p99.99( 80.53%)d86.59( 18.67%) + f 2.75( 0.59%) + 0.0000 0.0009 -0.0206 0.0415 -0.0018 + -0.0033 0.0199 -0.0599 0.0063 0.1578 + -0.0313 -0.0194 -0.8600 0.1879 -0.0226 + 0.0565 0.1100 -0.0673 0.2950 -0.0413 + -0.2057 0.1567 0.1021 -0.0169 -0.0148 + -0.0363 0.0176 0.0371 -0.0463 -0.0054 + 0.0232 + 485. (0.00044) RY*( 4) C 17 s( 54.56%)p 0.24( 12.92%)d 0.57( 30.92%) + f 0.03( 1.59%) + 0.0000 0.0037 0.7154 -0.1840 -0.0006 + -0.0003 0.2692 0.0266 0.0019 -0.2328 + 0.0151 0.0014 -0.0163 -0.0369 0.3973 + -0.2957 0.0331 -0.0128 0.0081 -0.0519 + -0.1636 0.1428 0.1090 0.0299 -0.0019 + -0.0591 -0.0251 -0.0099 0.0064 0.0686 + -0.0834 + 486. (0.00034) RY*( 5) C 17 s( 4.31%)p 3.87( 16.68%)d17.83( 76.84%) + f 0.50( 2.17%) + 0.0000 0.0062 -0.1194 0.1692 -0.0139 + -0.0213 0.2981 -0.1460 0.0221 -0.0695 + 0.0024 0.0015 0.2255 -0.0047 -0.2119 + 0.1966 -0.1765 0.0838 -0.0930 0.0048 + -0.5410 0.5692 0.1287 -0.0684 0.0038 + -0.0649 0.0289 0.0253 0.0571 0.0251 + 0.1099 + 487. (0.00020) RY*( 6) C 17 s( 1.10%)p12.56( 13.77%)d76.41( 83.73%) + f 1.28( 1.40%) + 0.0000 0.0018 0.1005 0.0293 -0.0020 + 0.0046 0.0354 0.0198 0.0001 0.0784 + 0.0719 0.0116 -0.1211 -0.3315 -0.2012 + 0.0490 0.3954 0.5696 -0.2704 -0.4812 + 0.0160 -0.0376 0.0199 -0.0826 -0.0665 + -0.0368 0.0007 -0.0696 -0.0548 -0.0062 + 0.0193 + 488. (0.00015) RY*( 7) C 17 s( 23.53%)p 0.20( 4.81%)d 2.97( 69.89%) + f 0.08( 1.77%) + 0.0000 0.0035 0.4847 -0.0048 -0.0178 + 0.0241 0.0894 -0.0459 0.0031 0.1663 + -0.0157 0.0022 0.0835 0.0504 -0.5586 + 0.2795 0.0954 -0.2435 0.1039 0.0937 + 0.4057 0.1406 0.1803 -0.0621 -0.0212 + -0.0515 -0.1148 0.0192 0.0071 -0.0142 + 0.0286 + 489. (0.00010) RY*( 8) C 17 s( 8.32%)p 1.53( 12.74%)d 9.08( 75.61%) + f 0.40( 3.33%) + 0.0000 -0.0182 0.0165 0.2849 0.0383 + -0.0011 -0.0230 -0.1140 0.0030 -0.0665 + -0.2627 0.0039 0.1908 -0.0630 -0.0239 + -0.1474 0.5409 -0.2646 0.3008 -0.1428 + -0.0838 0.1551 -0.4731 0.0739 0.0368 + 0.0707 0.1411 0.0588 -0.0450 -0.0341 + 0.0182 + 490. (0.00005) RY*( 9) C 17 s( 12.81%)p 0.74( 9.52%)d 5.78( 73.98%) + f 0.29( 3.70%) + 491. (0.00003) RY*(10) C 17 s( 8.21%)p 3.80( 31.22%)d 6.54( 53.63%) + f 0.85( 6.95%) + 492. (0.00001) RY*(11) C 17 s( 2.02%)p 3.09( 6.24%)d45.41( 91.66%) + f 0.04( 0.09%) + 493. (0.00002) RY*(12) C 17 s( 60.62%)p 0.12( 7.43%)d 0.42( 25.33%) + f 0.11( 6.62%) + 494. (0.00001) RY*(13) C 17 s( 2.76%)p30.56( 84.29%)d 4.65( 12.82%) + f 0.05( 0.13%) + 495. (0.00000) RY*(14) C 17 s( 1.34%)p 5.88( 7.90%)d67.42( 90.63%) + f 0.09( 0.12%) + 496. (0.00000) RY*(15) C 17 s( 0.07%)p23.63( 1.62%)d99.99( 98.27%) + f 0.54( 0.04%) + 497. (0.00001) RY*(16) C 17 s( 2.81%)p27.36( 76.81%)d 7.20( 20.20%) + f 0.07( 0.18%) + 498. (0.00001) RY*(17) C 17 s( 1.22%)p51.86( 63.25%)d25.06( 30.57%) + f 4.06( 4.96%) + 499. (0.00000) RY*(18) C 17 s( 98.11%)p 0.00( 0.14%)d 0.02( 1.63%) + f 0.00( 0.12%) + 500. (0.00000) RY*(19) C 17 s( 2.36%)p 0.09( 0.22%)d41.23( 97.35%) + f 0.03( 0.07%) + 501. (0.00000) RY*(20) C 17 s( 0.02%)p10.73( 0.17%)d47.80( 0.74%) + f99.99( 99.08%) + 502. (0.00000) RY*(21) C 17 s( 3.26%)p 0.32( 1.05%)d 1.20( 3.93%) + f28.13( 91.76%) + 503. (0.00000) RY*(22) C 17 s( 0.74%)p 0.99( 0.73%)d 6.20( 4.58%) + f99.99( 93.95%) + 504. (0.00000) RY*(23) C 17 s( 0.15%)p 1.30( 0.20%)d 7.32( 1.13%) + f99.99( 98.52%) + 505. (0.00000) RY*(24) C 17 s( 0.08%)p 3.24( 0.26%)d18.30( 1.47%) + f99.99( 98.19%) + 506. (0.00000) RY*(25) C 17 s( 4.17%)p 0.07( 0.31%)d 0.32( 1.33%) + f22.60( 94.19%) + 507. (0.00001) RY*(26) C 17 s( 0.66%)p 0.76( 0.50%)d13.90( 9.18%) + f99.99( 89.66%) + 508. (0.00242) RY*( 1) C 18 s( 1.88%)p44.59( 83.62%)d 7.50( 14.06%) + f 0.24( 0.44%) + 0.0000 0.0037 0.1353 0.0206 0.0019 + 0.0172 0.6205 0.0600 0.0115 0.5675 + 0.0699 -0.0063 -0.3432 -0.0474 -0.0639 + 0.2855 0.0616 -0.1681 0.0331 -0.0307 + -0.1080 0.0393 0.0861 -0.0181 -0.0164 + 0.0431 0.0025 0.0109 0.0167 -0.0421 + -0.0106 + 509. (0.00098) RY*( 2) C 18 s( 4.17%)p20.48( 85.51%)d 2.43( 10.13%) + f 0.04( 0.18%) + -0.0000 -0.0065 0.2027 0.0249 0.0003 + -0.0238 0.6216 0.1625 0.0120 -0.5557 + -0.1002 -0.0008 0.3504 -0.0016 0.0007 + -0.0447 -0.0488 -0.0036 -0.0681 0.0916 + -0.2460 0.1328 0.0546 -0.0526 -0.0053 + 0.0160 0.0039 0.0158 -0.0039 -0.0276 + -0.0228 + 510. (0.00066) RY*( 3) C 18 s( 0.63%)p99.99( 70.35%)d45.80( 28.65%) + f 0.58( 0.36%) + -0.0000 -0.0007 0.0586 -0.0532 0.0002 + -0.0019 0.0363 -0.0704 0.0128 0.4184 + -0.1454 0.0194 0.6544 -0.2689 -0.0624 + -0.1315 -0.1754 -0.1811 0.2513 0.0598 + -0.0156 -0.1951 -0.3068 -0.0514 0.0065 + -0.0192 -0.0297 -0.0454 -0.0075 0.0042 + -0.0147 + 511. (0.00041) RY*( 4) C 18 s( 4.13%)p 5.04( 20.83%)d17.64( 72.91%) + f 0.52( 2.13%) + 0.0000 0.0058 0.2013 0.0261 -0.0087 + 0.0213 -0.3863 0.1153 -0.0197 0.1355 + 0.0115 0.0133 -0.0168 -0.1611 -0.1056 + -0.0091 -0.0832 -0.1410 -0.0959 0.2701 + -0.5765 0.4792 0.1179 -0.1817 0.0186 + 0.0863 -0.0071 0.0686 0.0420 -0.0625 + -0.0557 + 512. (0.00031) RY*( 5) C 18 s( 61.13%)p 0.14( 8.75%)d 0.49( 29.85%) + f 0.00( 0.27%) + -0.0000 -0.0066 0.7627 -0.1711 0.0153 + -0.0150 -0.0390 -0.0453 0.0060 -0.0187 + 0.0099 0.0014 -0.2679 -0.1071 0.0870 + -0.2385 -0.3505 0.1382 -0.0959 0.0838 + 0.1866 -0.1895 -0.0710 0.0057 0.0037 + 0.0109 -0.0103 -0.0225 -0.0318 0.0263 + 0.0164 + 513. (0.00027) RY*( 6) C 18 s( 11.79%)p 1.62( 19.05%)d 5.76( 67.93%) + f 0.10( 1.23%) + 0.0000 -0.0007 0.3334 -0.0823 -0.0036 + -0.0016 -0.0462 0.0578 -0.0054 0.2136 + 0.1322 -0.0064 0.2943 0.1876 0.4507 + -0.0927 0.5893 0.1391 -0.0942 -0.1233 + 0.0300 0.2142 0.0049 0.1733 0.0136 + -0.0570 0.0560 0.0162 0.0480 -0.0537 + 0.0174 + 514. (0.00013) RY*( 7) C 18 s( 12.90%)p 0.66( 8.52%)d 5.97( 77.08%) + f 0.12( 1.50%) + 0.0000 0.0031 0.3539 0.0593 -0.0173 + -0.0206 -0.1558 0.1622 -0.0029 -0.1340 + -0.0084 0.0039 0.1269 0.0059 -0.5631 + 0.3840 0.2550 -0.1248 0.2175 -0.0302 + 0.3955 0.1354 0.0378 -0.0364 -0.0859 + 0.0197 0.0300 -0.0394 0.0620 0.0287 + -0.0091 + 515. (0.00007) RY*( 8) C 18 s( 9.37%)p 2.12( 19.89%)d 7.34( 68.77%) + f 0.21( 1.96%) + 516. (0.00004) RY*( 9) C 18 s( 43.10%)p 0.31( 13.43%)d 0.91( 39.33%) + f 0.10( 4.14%) + 517. (0.00004) RY*(10) C 18 s( 0.51%)p 8.20( 4.20%)d99.99( 88.80%) + f12.68( 6.49%) + 518. (0.00002) RY*(11) C 18 s( 11.43%)p 0.77( 8.81%)d 6.57( 75.08%) + f 0.41( 4.68%) + 519. (0.00002) RY*(12) C 18 s( 7.72%)p 7.32( 56.53%)d 2.23( 17.20%) + f 2.40( 18.55%) + 520. (0.00001) RY*(13) C 18 s( 20.45%)p 0.34( 6.90%)d 3.53( 72.15%) + f 0.02( 0.50%) + 521. (0.00000) RY*(14) C 18 s( 1.27%)p 6.80( 8.63%)d70.99( 90.01%) + f 0.07( 0.09%) + 522. (0.00000) RY*(15) C 18 s( 0.31%)p 6.41( 2.01%)d99.99( 97.49%) + f 0.57( 0.18%) + 523. (0.00001) RY*(16) C 18 s( 7.98%)p10.82( 86.31%)d 0.66( 5.27%) + f 0.06( 0.44%) + 524. (0.00000) RY*(17) C 18 s( 93.98%)p 0.02( 2.16%)d 0.03( 3.11%) + f 0.01( 0.74%) + 525. (0.00000) RY*(18) C 18 s( 1.08%)p68.26( 73.67%)d23.27( 25.12%) + f 0.12( 0.13%) + 526. (0.00000) RY*(19) C 18 s( 2.45%)p 0.59( 1.46%)d39.13( 96.00%) + f 0.04( 0.09%) + 527. (0.00000) RY*(20) C 18 s( 0.96%)p 0.59( 0.56%)d 2.21( 2.12%) + f99.99( 96.36%) + 528. (0.00000) RY*(21) C 18 s( 0.67%)p 7.92( 5.33%)d 5.66( 3.81%) + f99.99( 90.19%) + 529. (0.00000) RY*(22) C 18 s( 0.25%)p 2.58( 0.63%)d 3.30( 0.81%) + f99.99( 98.31%) + 530. (0.00000) RY*(23) C 18 s( 0.83%)p 0.29( 0.24%)d 2.45( 2.03%) + f99.99( 96.89%) + 531. (0.00000) RY*(24) C 18 s( 0.17%)p 0.98( 0.17%)d15.17( 2.57%) + f99.99( 97.10%) + 532. (0.00000) RY*(25) C 18 s( 0.58%)p16.32( 9.44%)d12.14( 7.02%) + f99.99( 82.96%) + 533. (0.00000) RY*(26) C 18 s( 0.32%)p10.63( 3.42%)d 7.08( 2.27%) + f99.99( 93.99%) + 534. (0.00255) RY*( 1) C 19 s( 0.42%)p99.99( 87.45%)d28.29( 11.75%) + f 0.92( 0.38%) + -0.0000 0.0021 0.0589 0.0257 -0.0042 + -0.0008 -0.5652 -0.0673 0.0188 0.6409 + 0.0845 -0.0131 -0.3619 -0.0331 0.0845 + -0.2108 -0.0441 0.1309 0.0649 -0.1077 + -0.0487 -0.1501 0.0783 -0.0072 -0.0263 + -0.0304 0.0157 -0.0020 -0.0167 0.0132 + -0.0386 + 535. (0.00129) RY*( 2) C 19 s( 0.23%)p99.99( 97.35%)d10.29( 2.35%) + f 0.29( 0.07%) + 0.0000 -0.0070 0.0473 -0.0011 -0.0000 + 0.0365 -0.7571 -0.1529 -0.0021 -0.6082 + -0.0137 -0.0118 0.0446 0.0574 -0.0107 + 0.0673 -0.0233 -0.0174 -0.0507 0.0378 + -0.0526 0.0965 0.0417 -0.0150 -0.0052 + 0.0075 -0.0025 -0.0067 0.0169 0.0130 + -0.0093 + 536. (0.00104) RY*( 3) C 19 s( 2.81%)p33.03( 92.90%)d 1.51( 4.26%) + f 0.01( 0.02%) + 0.0000 -0.0027 0.1675 0.0021 0.0068 + 0.0158 -0.1971 -0.0578 0.0093 0.3231 + -0.0619 0.0164 0.8765 -0.0988 0.0474 + 0.0078 0.0598 -0.0371 0.0772 0.0192 + -0.0760 0.0225 -0.1490 0.0231 -0.0083 + -0.0036 -0.0019 0.0023 -0.0004 0.0097 + -0.0077 + 537. (0.00042) RY*( 4) C 19 s( 29.13%)p 0.26( 7.49%)d 2.11( 61.59%) + f 0.06( 1.79%) + -0.0000 -0.0005 0.5389 0.0294 -0.0062 + -0.0170 0.1760 -0.1315 -0.0128 -0.0983 + 0.1141 0.0076 -0.0286 -0.0513 0.3801 + -0.3870 -0.1848 0.1835 -0.1589 0.1916 + -0.2823 0.2985 0.1302 -0.0785 0.0100 + -0.0636 0.0235 0.0424 -0.0866 -0.0293 + -0.0554 + 538. (0.00029) RY*( 5) C 19 s( 54.98%)p 0.07( 4.06%)d 0.73( 40.13%) + f 0.02( 0.84%) + 0.0000 -0.0047 0.7238 -0.1591 0.0217 + 0.0233 -0.0206 0.0305 0.0006 0.0886 + 0.0549 -0.0010 -0.1665 -0.0074 -0.3219 + 0.3100 0.2393 -0.2090 -0.1548 0.1078 + 0.2314 -0.0272 -0.0965 0.0373 -0.0122 + 0.0183 -0.0031 -0.0135 0.0681 0.0285 + 0.0481 + 539. (0.00019) RY*( 6) C 19 s( 3.28%)p 1.75( 5.74%)d27.24( 89.47%) + f 0.46( 1.51%) + 0.0000 0.0054 0.1236 0.1320 0.0103 + 0.0167 0.0184 -0.0391 -0.0048 -0.1822 + -0.0422 0.0089 0.0342 -0.1377 0.3240 + -0.2124 0.3016 0.3185 0.2349 -0.0253 + 0.6322 -0.2747 -0.0775 -0.1234 -0.0150 + -0.0762 -0.0559 -0.0613 0.0440 0.0113 + -0.0093 + 540. (0.00017) RY*( 7) C 19 s( 2.66%)p 2.41( 6.42%)d33.19( 88.45%) + f 0.93( 2.47%) + 0.0000 0.0034 0.1607 0.0284 0.0014 + 0.0133 0.0343 -0.0514 -0.0090 -0.0711 + 0.1404 -0.0067 0.0815 0.1691 -0.3213 + -0.3047 -0.6508 -0.1167 0.2865 -0.1774 + 0.3196 -0.0370 -0.0490 0.1783 -0.0409 + 0.0698 0.0519 -0.0377 -0.0409 0.1105 + 0.0119 + 541. (0.00015) RY*( 8) C 19 s( 2.35%)p 3.40( 7.98%)d36.16( 84.86%) + f 2.05( 4.81%) + -0.0000 -0.0012 -0.0995 0.1164 0.0046 + -0.0033 -0.0239 0.0011 -0.0002 0.0448 + 0.0635 0.0007 0.1266 0.2391 0.1028 + -0.3055 0.1303 -0.5291 -0.3856 0.1293 + 0.2408 -0.1802 0.4326 -0.0696 -0.0600 + -0.0141 0.1415 0.1253 -0.0098 -0.0190 + 0.0901 + 542. (0.00004) RY*( 9) C 19 s( 1.25%)p 1.48( 1.85%)d69.62( 86.79%) + f 8.11( 10.11%) + 543. (0.00004) RY*(10) C 19 s( 69.30%)p 0.04( 2.63%)d 0.37( 25.44%) + f 0.04( 2.63%) + 544. (0.00003) RY*(11) C 19 s( 6.94%)p 5.99( 41.56%)d 2.36( 16.34%) + f 5.07( 35.16%) + 545. (0.00000) RY*(12) C 19 s( 1.19%)p70.52( 83.88%)d11.73( 13.95%) + f 0.83( 0.99%) + 546. (0.00001) RY*(13) C 19 s( 0.88%)p99.99( 92.48%)d 6.19( 5.48%) + f 1.31( 1.16%) + 547. (0.00001) RY*(14) C 19 s( 6.82%)p 1.90( 12.94%)d11.54( 78.74%) + f 0.22( 1.50%) + 548. (0.00000) RY*(15) C 19 s( 0.97%)p 1.84( 1.78%)d99.99( 97.09%) + f 0.16( 0.15%) + 549. (0.00000) RY*(16) C 19 s( 96.24%)p 0.02( 2.14%)d 0.00( 0.09%) + f 0.02( 1.53%) + 550. (0.00001) RY*(17) C 19 s( 3.48%)p 3.18( 11.05%)d24.30( 84.50%) + f 0.28( 0.97%) + 551. (0.00001) RY*(18) C 19 s( 15.48%)p 0.20( 3.16%)d 5.25( 81.23%) + f 0.01( 0.13%) + 552. (0.00000) RY*(19) C 19 s( 0.06%)p 9.62( 0.58%)d99.99( 99.33%) + f 0.43( 0.03%) + 553. (0.00000) RY*(20) C 19 s( 0.60%)p 0.77( 0.46%)d 4.23( 2.54%) + f99.99( 96.40%) + 554. (0.00000) RY*(21) C 19 s( 0.29%)p33.34( 9.74%)d14.28( 4.17%) + f99.99( 85.79%) + 555. (0.00000) RY*(22) C 19 s( 0.14%)p 1.34( 0.18%)d23.21( 3.18%) + f99.99( 96.50%) + 556. (0.00000) RY*(23) C 19 s( 0.08%)p 0.82( 0.07%)d35.98( 3.03%) + f99.99( 96.82%) + 557. (0.00000) RY*(24) C 19 s( 0.03%)p99.99( 3.44%)d56.14( 1.74%) + f99.99( 94.79%) + 558. (0.00001) RY*(25) C 19 s( 0.31%)p66.90( 20.49%)d36.33( 11.13%) + f99.99( 68.07%) + 559. (0.00000) RY*(26) C 19 s( 0.13%)p19.49( 2.58%)d15.05( 1.99%) + f99.99( 95.30%) + 560. (0.00090) RY*( 1) H 20 s( 99.57%)p 0.00( 0.43%) + 0.0023 0.9974 -0.0316 -0.0432 -0.0483 + -0.0086 + 561. (0.00013) RY*( 2) H 20 s( 59.54%)p 0.68( 40.46%) + -0.0000 0.0365 0.7708 0.2212 -0.0545 + 0.5939 + 562. (0.00006) RY*( 3) H 20 s( 0.42%)p99.99( 99.58%) + 563. (0.00007) RY*( 4) H 20 s( 40.43%)p 1.47( 59.57%) + 564. (0.00001) RY*( 5) H 20 s( 0.06%)p99.99( 99.94%) + 565. (0.00026) RY*( 1) H 21 s( 98.50%)p 0.02( 1.50%) + -0.0021 0.9917 -0.0392 -0.0415 -0.1136 + -0.0193 + 566. (0.00009) RY*( 2) H 21 s( 97.81%)p 0.02( 2.19%) + 567. (0.00004) RY*( 3) H 21 s( 1.46%)p67.28( 98.54%) + 568. (0.00005) RY*( 4) H 21 s( 0.16%)p99.99( 99.84%) + 569. (0.00001) RY*( 5) H 21 s( 2.12%)p46.07( 97.88%) + 570. (0.00017) RY*( 1) H 22 s( 98.35%)p 0.02( 1.65%) + -0.0020 0.9917 0.0055 -0.1169 -0.0507 + 0.0173 + 571. (0.00009) RY*( 2) H 22 s( 99.92%)p 0.00( 0.08%) + 572. (0.00007) RY*( 3) H 22 s( 0.02%)p99.99( 99.98%) + 573. (0.00004) RY*( 4) H 22 s( 0.02%)p99.99( 99.98%) + 574. (0.00001) RY*( 5) H 22 s( 1.74%)p56.54( 98.26%) + 575. (0.00017) RY*( 1) H 23 s( 98.55%)p 0.01( 1.45%) + 0.0022 0.9926 -0.0179 0.1158 -0.0271 + -0.0178 + 576. (0.00010) RY*( 2) H 23 s( 99.56%)p 0.00( 0.44%) + 577. (0.00004) RY*( 3) H 23 s( 0.18%)p99.99( 99.82%) + 578. (0.00005) RY*( 4) H 23 s( 0.07%)p99.99( 99.93%) + 579. (0.00001) RY*( 5) H 23 s( 1.68%)p58.41( 98.32%) + 580. (0.00031) RY*( 1) H 24 s( 98.47%)p 0.02( 1.53%) + 0.0003 0.9923 0.0050 0.0215 -0.1169 + 0.0341 + 581. (0.00009) RY*( 2) H 24 s( 96.24%)p 0.04( 3.76%) + 582. (0.00009) RY*( 3) H 24 s( 0.94%)p99.99( 99.06%) + 583. (0.00006) RY*( 4) H 24 s( 0.46%)p99.99( 99.54%) + 584. (0.00001) RY*( 5) H 24 s( 3.95%)p24.31( 96.05%) + 585. (0.00082) RY*( 1) H 25 s( 99.72%)p 0.00( 0.28%) + -0.0025 0.9981 0.0308 -0.0392 0.0340 + -0.0108 + 586. (0.00012) RY*( 2) H 25 s( 49.94%)p 1.00( 50.06%) + -0.0008 -0.0268 0.7062 -0.1930 -0.2738 + -0.6232 + 587. (0.00006) RY*( 3) H 25 s( 0.72%)p99.99( 99.28%) + 588. (0.00007) RY*( 4) H 25 s( 48.87%)p 1.05( 51.13%) + 589. (0.00001) RY*( 5) H 25 s( 0.78%)p99.99( 99.22%) + 590. (0.00052) RY*( 1) H 26 s( 99.94%)p 0.00( 0.06%) + 0.0017 0.9995 -0.0171 -0.0203 -0.0048 + -0.0132 + 591. (0.00011) RY*( 2) H 26 s( 78.39%)p 0.28( 21.61%) + -0.0011 0.0168 0.8852 0.3170 -0.0851 + -0.3292 + 592. (0.00006) RY*( 3) H 26 s( 6.57%)p14.23( 93.43%) + 593. (0.00006) RY*( 4) H 26 s( 14.56%)p 5.87( 85.44%) + 594. (0.00000) RY*( 5) H 26 s( 0.58%)p99.99( 99.42%) + 595. (0.00053) RY*( 1) H 27 s( 99.54%)p 0.00( 0.46%) + 0.0021 0.9977 -0.0044 0.0663 -0.0085 + 0.0129 + 596. (0.00010) RY*( 2) H 27 s( 79.29%)p 0.26( 20.71%) + -0.0004 0.0269 0.8901 -0.2881 -0.0719 + -0.3448 + 597. (0.00006) RY*( 3) H 27 s( 9.23%)p 9.83( 90.77%) + 598. (0.00007) RY*( 4) H 27 s( 11.80%)p 7.47( 88.20%) + 599. (0.00001) RY*( 5) H 27 s( 0.16%)p99.99( 99.84%) + 600. (0.00018) RY*( 1) H 28 s( 97.22%)p 0.03( 2.78%) + -0.0023 0.9860 0.0078 0.1628 0.0334 + 0.0133 + 601. (0.00009) RY*( 2) H 28 s( 99.35%)p 0.01( 0.65%) + 602. (0.00005) RY*( 3) H 28 s( 0.01%)p 1.00( 99.99%) + 603. (0.00004) RY*( 4) H 28 s( 1.22%)p81.22( 98.78%) + 604. (0.00001) RY*( 5) H 28 s( 2.26%)p43.34( 97.74%) + 605. (0.00019) RY*( 1) H 29 s( 98.35%)p 0.02( 1.65%) + -0.0024 0.9917 0.0020 0.1260 -0.0249 + 0.0004 + 606. (0.00009) RY*( 2) H 29 s( 99.90%)p 0.00( 0.10%) + 607. (0.00006) RY*( 3) H 29 s( 0.00%)p 1.00(100.00%) + 608. (0.00004) RY*( 4) H 29 s( 0.00%)p 1.00(100.00%) + 609. (0.00001) RY*( 5) H 29 s( 1.80%)p54.45( 98.20%) + 610. (0.00019) RY*( 1) H 30 s( 97.18%)p 0.03( 2.82%) + -0.0023 0.9858 0.0078 0.1421 -0.0891 + -0.0088 + 611. (0.00009) RY*( 2) H 30 s( 99.33%)p 0.01( 0.67%) + 612. (0.00005) RY*( 3) H 30 s( 0.00%)p 1.00(100.00%) + 613. (0.00004) RY*( 4) H 30 s( 1.28%)p77.08( 98.72%) + 614. (0.00001) RY*( 5) H 30 s( 2.26%)p43.21( 97.74%) + 615. (0.00045) RY*( 1) H 31 s( 99.66%)p 0.00( 0.34%) + 0.0018 0.9983 -0.0038 0.0410 -0.0214 + 0.0357 + 616. (0.00011) RY*( 2) H 31 s( 76.24%)p 0.31( 23.76%) + -0.0003 0.0045 0.8732 -0.2599 0.1789 + 0.3715 + 617. (0.00006) RY*( 3) H 31 s( 10.70%)p 8.35( 89.30%) + 618. (0.00006) RY*( 4) H 31 s( 13.30%)p 6.52( 86.70%) + 619. (0.00001) RY*( 5) H 31 s( 0.13%)p99.99( 99.87%) + 620. (0.00025) RY*( 1) H 32 s( 99.23%)p 0.01( 0.77%) + -0.0002 0.9961 -0.0037 0.0219 -0.0597 + 0.0604 + 621. (0.00009) RY*( 2) H 32 s( 70.83%)p 0.41( 29.17%) + 622. (0.00006) RY*( 3) H 32 s( 2.01%)p48.72( 97.99%) + 623. (0.00006) RY*( 4) H 32 s( 24.59%)p 3.07( 75.41%) + 624. (0.00000) RY*( 5) H 32 s( 3.39%)p28.53( 96.61%) + 625. (0.00027) RY*( 1) H 33 s( 98.46%)p 0.02( 1.54%) + -0.0003 0.9920 -0.0244 0.0672 -0.0865 + -0.0586 + 626. (0.00009) RY*( 2) H 33 s( 93.80%)p 0.07( 6.20%) + 627. (0.00009) RY*( 3) H 33 s( 0.78%)p99.99( 99.22%) + 628. (0.00005) RY*( 4) H 33 s( 3.80%)p25.30( 96.20%) + 629. (0.00000) RY*( 5) H 33 s( 3.22%)p30.09( 96.78%) + 630. (0.00836) BD*( 1) C 1 - C 2 + ( 53.16%) 0.7291* C 1 s( 40.08%)p 1.49( 59.85%)d 0.00( 0.05%) + f 0.00( 0.02%) + -0.0001 0.6330 0.0090 -0.0003 -0.0000 + 0.6533 -0.0181 -0.0058 0.4117 -0.0083 + 0.0012 -0.0427 -0.0024 0.0030 0.0183 + -0.0016 -0.0015 0.0009 -0.0028 -0.0028 + 0.0027 -0.0040 -0.0111 0.0014 0.0006 + -0.0045 -0.0038 -0.0007 -0.0001 0.0044 + 0.0102 + ( 46.84%) -0.6844* C 2 s( 33.26%)p 2.00( 66.65%)d 0.00( 0.09%) + f 0.00( 0.01%) + -0.0000 0.5766 0.0087 0.0004 0.0003 + -0.7354 -0.0084 0.0127 -0.3540 0.0092 + 0.0026 0.0084 0.0016 -0.0003 0.0121 + 0.0104 0.0016 -0.0015 -0.0012 0.0000 + 0.0207 0.0042 -0.0108 -0.0066 0.0002 + 0.0052 0.0021 0.0011 -0.0012 -0.0030 + -0.0047 + 631. (0.00825) BD*( 1) C 1 - C 8 + ( 53.22%) 0.7295* C 1 s( 40.31%)p 1.48( 59.63%)d 0.00( 0.05%) + f 0.00( 0.01%) + -0.0001 0.6348 0.0093 -0.0004 -0.0001 + -0.7440 0.0208 0.0054 0.2056 -0.0030 + 0.0026 0.0002 0.0034 -0.0033 -0.0137 + -0.0007 0.0003 0.0000 0.0008 0.0025 + 0.0124 -0.0045 -0.0114 0.0010 0.0005 + 0.0053 -0.0022 0.0002 -0.0001 -0.0102 + 0.0031 + ( 46.78%) -0.6840* C 8 s( 33.62%)p 1.97( 66.29%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0000 0.5798 0.0093 0.0004 0.0003 + 0.8039 0.0052 -0.0117 -0.1254 0.0111 + -0.0016 0.0242 -0.0029 0.0003 0.0009 + -0.0062 0.0019 -0.0003 0.0024 -0.0009 + 0.0237 0.0087 -0.0108 -0.0062 -0.0005 + -0.0055 0.0003 0.0000 -0.0020 0.0056 + -0.0007 + 632. (0.02409) BD*( 1) C 2 - C 3 + ( 49.57%) 0.7040* C 2 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5697 0.0053 -0.0005 0.0000 + -0.0769 -0.0110 -0.0021 -0.7736 0.0039 + -0.0058 -0.2651 0.0056 -0.0031 -0.0017 + -0.0029 -0.0005 -0.0010 -0.0088 -0.0068 + 0.0103 0.0116 0.0060 0.0041 0.0024 + 0.0006 0.0022 0.0033 -0.0006 0.0021 + 0.0033 + ( 50.43%) -0.7102* C 3 s( 34.52%)p 1.89( 65.28%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0000 -0.5875 0.0055 0.0008 0.0003 + 0.1014 0.0169 0.0005 0.7524 0.0152 + -0.0096 0.2753 0.0018 -0.0049 -0.0030 + -0.0017 0.0002 -0.0019 -0.0248 -0.0028 + 0.0294 0.0064 0.0149 0.0008 -0.0070 + 0.0000 -0.0038 -0.0076 0.0010 -0.0041 + -0.0079 + 633. (0.24374) BD*( 2) C 2 - C 3 + ( 60.13%) 0.7755* C 2 s( 0.02%)p99.99( 99.93%)d 1.03( 0.02%) + f 1.28( 0.03%) + -0.0000 0.0141 0.0037 -0.0002 0.0001 + 0.1872 0.0032 -0.0003 -0.3441 -0.0006 + -0.0019 0.9196 -0.0036 0.0076 0.0010 + 0.0000 0.0025 0.0046 0.0056 0.0087 + 0.0026 0.0059 0.0026 0.0059 -0.0100 + -0.0054 0.0085 0.0047 0.0063 0.0029 + -0.0004 + ( 39.87%) -0.6314* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0001 0.0022 0.0042 -0.0001 0.0001 + 0.2047 -0.0061 0.0039 -0.3587 0.0049 + -0.0074 0.9100 -0.0172 0.0162 -0.0050 + -0.0018 0.0058 0.0025 -0.0043 -0.0046 + -0.0031 -0.0007 -0.0091 -0.0041 -0.0083 + -0.0054 0.0133 0.0004 0.0045 0.0004 + 0.0014 + 634. (0.01557) BD*( 1) C 2 - C 7 + ( 48.92%) 0.6994* C 2 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.06%) + f 0.00( 0.00%) + 0.0002 -0.5847 0.0008 0.0017 0.0001 + -0.6459 -0.0093 -0.0039 0.3958 -0.0128 + 0.0020 0.2885 -0.0045 0.0018 0.0167 + 0.0064 0.0098 0.0054 -0.0041 -0.0032 + -0.0095 -0.0034 0.0044 0.0042 -0.0038 + 0.0015 -0.0012 0.0017 -0.0028 -0.0010 + 0.0035 + ( 51.08%) -0.7147* C 7 s( 34.74%)p 1.87( 65.08%)d 0.00( 0.16%) + f 0.00( 0.02%) + -0.0000 -0.5894 0.0035 0.0041 0.0003 + 0.6646 0.0272 -0.0101 -0.3579 0.0055 + 0.0074 -0.2830 -0.0040 0.0052 0.0254 + 0.0050 0.0200 0.0028 -0.0146 -0.0002 + -0.0110 -0.0036 0.0149 0.0001 0.0071 + -0.0027 0.0024 -0.0033 0.0068 0.0012 + -0.0077 + 635. (0.00698) BD*( 1) C 3 - C 4 + ( 49.75%) 0.7054* C 3 s( 36.26%)p 1.75( 63.60%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.6019 -0.0179 -0.0041 0.0001 + -0.7016 -0.0089 0.0019 -0.3777 -0.0293 + -0.0036 0.0104 -0.0078 -0.0029 -0.0154 + -0.0080 0.0066 -0.0024 0.0025 0.0012 + -0.0260 -0.0014 0.0159 0.0022 0.0015 + 0.0053 0.0040 0.0014 -0.0004 0.0010 + -0.0063 + ( 50.25%) -0.7088* C 4 s( 36.11%)p 1.77( 63.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.6008 -0.0067 -0.0033 0.0002 + 0.7177 0.0322 -0.0048 0.3461 -0.0094 + -0.0041 -0.0368 -0.0109 -0.0004 -0.0278 + -0.0035 -0.0001 0.0014 -0.0036 0.0019 + -0.0092 -0.0069 0.0200 0.0025 0.0011 + -0.0070 -0.0034 -0.0020 0.0001 0.0025 + 0.0073 + 636. (0.00646) BD*( 1) C 3 - H 20 + ( 39.18%) 0.6259* C 3 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5398 -0.0108 -0.0038 0.0003 + -0.6733 0.0090 0.0102 0.3993 -0.0024 + -0.0055 0.3076 -0.0018 -0.0050 -0.0183 + -0.0053 -0.0127 -0.0032 0.0067 0.0010 + 0.0100 0.0021 -0.0065 -0.0000 -0.0055 + 0.0030 -0.0010 0.0025 -0.0056 -0.0009 + 0.0043 + ( 60.82%) -0.7799* H 20 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0022 0.0010 0.0138 -0.0086 + -0.0070 + 637. (0.00756) BD*( 1) C 4 - C 5 + ( 50.12%) 0.7079* C 4 s( 35.53%)p 1.81( 64.31%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5960 0.0076 0.0000 0.0000 + 0.6564 0.0315 -0.0052 -0.3606 0.0100 + 0.0021 -0.2849 -0.0030 0.0017 -0.0273 + -0.0022 -0.0166 -0.0032 0.0156 -0.0007 + 0.0024 0.0063 -0.0103 -0.0017 0.0057 + -0.0041 0.0007 -0.0038 0.0057 0.0018 + -0.0051 + ( 49.88%) -0.7063* C 5 s( 35.58%)p 1.81( 64.30%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.5965 0.0055 0.0006 -0.0001 + -0.6279 -0.0048 0.0054 0.4060 0.0339 + -0.0030 0.2872 0.0137 -0.0024 -0.0148 + -0.0085 -0.0160 -0.0040 0.0077 0.0023 + 0.0178 0.0014 -0.0133 -0.0005 -0.0047 + 0.0023 -0.0008 0.0018 -0.0061 0.0019 + 0.0049 + 638. (0.20233) BD*( 2) C 4 - C 5 + ( 59.80%) 0.7733* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0001 -0.0021 -0.0002 0.0002 0.0000 + 0.2105 -0.0017 0.0035 -0.3431 0.0045 + -0.0058 0.9148 -0.0115 0.0156 -0.0038 + -0.0045 0.0035 0.0062 -0.0075 -0.0062 + -0.0023 -0.0016 -0.0077 -0.0078 -0.0094 + -0.0069 0.0102 0.0033 0.0046 0.0014 + -0.0005 + ( 40.20%) -0.6341* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.02%) + 0.0000 0.0009 -0.0000 0.0001 0.0000 + 0.2010 -0.0052 0.0040 -0.3399 0.0091 + -0.0065 0.9180 -0.0233 0.0177 0.0021 + 0.0034 -0.0062 -0.0088 -0.0016 -0.0008 + -0.0020 -0.0020 0.0012 0.0037 -0.0080 + -0.0063 0.0110 0.0013 0.0029 0.0000 + 0.0002 + 639. (0.00729) BD*( 1) C 4 - H 21 + ( 39.71%) 0.6302* C 4 s( 28.31%)p 2.53( 71.60%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5319 0.0111 0.0033 -0.0003 + -0.0760 0.0021 0.0016 -0.7940 0.0186 + 0.0069 -0.2815 0.0064 0.0026 0.0014 + -0.0032 -0.0053 -0.0001 -0.0090 -0.0049 + 0.0241 0.0055 -0.0023 0.0045 0.0086 + 0.0030 0.0066 0.0069 0.0014 0.0026 + 0.0005 + ( 60.29%) -0.7764* H 21 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0006 -0.0008 0.0013 0.0220 + 0.0081 + 640. (0.00759) BD*( 1) C 5 - C 6 + ( 49.84%) 0.7060* C 5 s( 35.60%)p 1.81( 64.27%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5966 -0.0056 -0.0012 0.0002 + 0.0454 -0.0240 -0.0009 0.7528 0.0235 + -0.0057 0.2694 0.0139 -0.0019 -0.0130 + 0.0016 -0.0029 -0.0006 -0.0163 -0.0043 + 0.0215 0.0081 0.0144 0.0006 -0.0046 + -0.0006 -0.0027 -0.0064 -0.0005 0.0006 + -0.0058 + ( 50.16%) -0.7082* C 6 s( 35.50%)p 1.81( 64.35%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5958 -0.0072 -0.0011 -0.0001 + -0.0971 -0.0270 0.0008 -0.7529 -0.0203 + 0.0056 -0.2569 -0.0015 0.0019 0.0061 + -0.0053 0.0036 -0.0025 -0.0209 -0.0038 + 0.0238 0.0078 0.0121 0.0027 0.0053 + 0.0013 0.0043 0.0055 -0.0016 0.0044 + 0.0046 + 641. (0.00619) BD*( 1) C 5 - H 22 + ( 39.30%) 0.6269* C 5 s( 28.77%)p 2.47( 71.14%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5363 0.0112 0.0024 -0.0002 + -0.7490 0.0155 0.0078 -0.3867 0.0080 + 0.0039 0.0213 -0.0005 -0.0002 -0.0189 + -0.0063 -0.0046 0.0008 0.0097 -0.0003 + -0.0135 -0.0047 0.0017 0.0052 -0.0006 + 0.0087 0.0048 0.0051 -0.0029 -0.0003 + -0.0039 + ( 60.70%) -0.7791* H 22 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0010 -0.0010 0.0207 0.0105 + -0.0005 + 642. (0.00727) BD*( 1) C 6 - C 7 + ( 50.29%) 0.7091* C 6 s( 36.00%)p 1.77( 63.86%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5999 0.0064 0.0018 -0.0004 + -0.6965 -0.0111 0.0064 -0.3897 -0.0316 + 0.0022 0.0189 -0.0096 -0.0004 0.0186 + 0.0082 -0.0059 0.0007 0.0010 -0.0007 + 0.0219 0.0036 -0.0198 -0.0040 0.0000 + 0.0059 0.0038 0.0007 -0.0007 0.0010 + -0.0077 + ( 49.71%) -0.7051* C 7 s( 36.41%)p 1.74( 63.46%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.6033 0.0135 0.0029 -0.0001 + 0.7149 0.0320 -0.0013 0.3492 -0.0095 + -0.0031 -0.0146 -0.0108 -0.0011 0.0284 + 0.0037 0.0033 -0.0008 0.0030 -0.0032 + 0.0046 0.0082 -0.0170 -0.0012 0.0010 + -0.0057 -0.0023 -0.0013 -0.0001 0.0027 + 0.0061 + 643. (0.16342) BD*( 2) C 6 - C 7 + ( 57.91%) 0.7610* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + -0.0000 -0.0045 0.0012 -0.0010 0.0001 + 0.2093 -0.0041 0.0039 -0.3365 0.0053 + -0.0065 0.9174 -0.0161 0.0176 0.0043 + 0.0035 -0.0124 -0.0103 -0.0005 -0.0035 + -0.0036 -0.0034 0.0052 0.0023 -0.0097 + -0.0057 0.0113 0.0015 0.0052 0.0013 + 0.0010 + ( 42.09%) -0.6487* C 7 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0081 0.0023 -0.0006 0.0001 + 0.1955 -0.0071 0.0031 -0.3480 0.0071 + -0.0063 0.9161 -0.0194 0.0173 0.0018 + -0.0015 0.0052 0.0053 0.0091 0.0051 + 0.0053 0.0030 0.0049 0.0018 -0.0088 + -0.0075 0.0105 0.0032 0.0029 0.0003 + -0.0011 + 644. (0.00679) BD*( 1) C 6 - H 23 + ( 39.65%) 0.6297* C 6 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5332 0.0106 0.0029 -0.0004 + -0.6774 0.0158 0.0062 0.4060 -0.0092 + -0.0032 0.3009 -0.0070 -0.0025 0.0229 + 0.0058 0.0101 0.0047 -0.0012 -0.0032 + -0.0086 -0.0035 -0.0026 0.0037 -0.0090 + 0.0059 -0.0016 0.0009 -0.0069 -0.0015 + 0.0008 + ( 60.35%) -0.7769* H 23 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0004 -0.0011 0.0186 -0.0115 + -0.0084 + 645. (0.00642) BD*( 1) C 7 - H 24 + ( 39.13%) 0.6255* C 7 s( 28.79%)p 2.47( 71.12%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0004 0.5365 -0.0092 0.0004 0.0003 + -0.0712 0.0020 -0.0003 -0.7918 0.0148 + 0.0041 -0.2809 0.0056 0.0007 0.0049 + 0.0002 0.0068 0.0002 0.0055 0.0060 + -0.0205 -0.0086 0.0023 -0.0034 0.0084 + 0.0022 0.0061 0.0064 0.0019 0.0020 + 0.0007 + ( 60.87%) -0.7802* H 24 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0020 0.0006 0.0028 0.0220 + 0.0076 + 646. (0.02472) BD*( 1) C 8 - C 9 + ( 49.65%) 0.7046* C 8 s( 32.26%)p 2.10( 67.69%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5680 0.0059 -0.0003 -0.0000 + 0.2913 0.0095 0.0010 -0.6906 0.0069 + -0.0040 0.3389 -0.0061 0.0031 0.0088 + 0.0075 -0.0046 -0.0034 0.0096 0.0076 + 0.0053 0.0079 0.0051 0.0022 -0.0034 + -0.0006 0.0010 -0.0026 -0.0028 -0.0034 + -0.0004 + ( 50.35%) -0.7096* C 9 s( 34.42%)p 1.90( 65.37%)d 0.01( 0.19%) + f 0.00( 0.02%) + -0.0000 -0.5867 0.0040 0.0009 0.0002 + -0.3124 -0.0180 0.0028 0.6577 0.0088 + -0.0084 -0.3507 -0.0027 0.0050 0.0169 + 0.0031 -0.0094 -0.0018 0.0280 0.0003 + 0.0261 -0.0003 0.0066 0.0008 0.0074 + 0.0013 -0.0008 0.0066 0.0066 0.0068 + -0.0010 + 647. (0.25041) BD*( 2) C 8 - C 9 + ( 60.37%) 0.7770* C 8 s( 0.02%)p99.99( 99.93%)d 1.03( 0.02%) + f 1.33( 0.03%) + -0.0000 -0.0138 -0.0037 -0.0001 -0.0001 + 0.0563 0.0026 -0.0007 0.4678 0.0014 + 0.0029 0.8816 -0.0038 0.0085 -0.0011 + -0.0037 -0.0038 -0.0060 0.0037 0.0052 + -0.0038 -0.0049 -0.0037 -0.0071 -0.0080 + -0.0012 -0.0100 0.0091 -0.0025 0.0019 + 0.0038 + ( 39.63%) -0.6295* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0028 -0.0042 -0.0000 -0.0001 + 0.0722 -0.0037 0.0014 0.4933 -0.0082 + 0.0098 0.8661 -0.0164 0.0156 -0.0021 + -0.0018 -0.0037 -0.0015 -0.0039 -0.0037 + 0.0065 0.0011 0.0097 0.0042 -0.0045 + -0.0002 -0.0153 0.0053 -0.0027 0.0015 + -0.0002 + 648. (0.01584) BD*( 1) C 8 - C 19 + ( 48.98%) 0.6998* C 8 s( 34.03%)p 1.94( 65.91%)d 0.00( 0.06%) + f 0.00( 0.00%) + 0.0002 -0.5834 0.0011 0.0014 0.0001 + 0.5143 0.0127 0.0014 0.5363 -0.0098 + 0.0028 -0.3265 0.0060 -0.0018 -0.0178 + -0.0070 0.0097 0.0046 0.0065 0.0048 + -0.0002 0.0002 0.0039 0.0033 0.0041 + -0.0006 -0.0009 0.0001 -0.0033 -0.0016 + 0.0031 + ( 51.02%) -0.7143* C 19 s( 34.63%)p 1.88( 65.18%)d 0.00( 0.17%) + f 0.00( 0.02%) + -0.0000 -0.5885 0.0032 0.0032 0.0003 + -0.5457 -0.0265 0.0083 -0.5011 -0.0018 + 0.0086 0.3193 0.0028 -0.0052 -0.0274 + -0.0047 0.0168 0.0028 0.0218 -0.0001 + 0.0049 -0.0018 0.0108 0.0004 -0.0077 + 0.0014 0.0015 -0.0005 0.0080 0.0040 + -0.0064 + 649. (0.00618) BD*( 1) C 9 - C 10 + ( 49.92%) 0.7065* C 9 s( 36.50%)p 1.74( 63.36%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.6039 -0.0169 -0.0037 0.0002 + 0.7798 0.0180 -0.0022 -0.1549 -0.0245 + -0.0043 0.0213 0.0110 0.0032 0.0002 + 0.0056 0.0051 -0.0031 -0.0005 -0.0014 + -0.0305 -0.0033 0.0170 0.0014 -0.0019 + -0.0060 0.0015 -0.0003 -0.0014 0.0049 + -0.0046 + ( 50.08%) -0.7077* C 10 s( 36.56%)p 1.73( 63.30%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6044 -0.0159 -0.0049 -0.0004 + -0.7844 -0.0239 0.0004 0.1293 -0.0171 + -0.0040 -0.0033 0.0102 0.0035 0.0206 + -0.0020 -0.0068 0.0025 0.0044 -0.0027 + -0.0207 -0.0078 0.0177 0.0019 -0.0012 + 0.0067 -0.0011 0.0007 0.0015 -0.0071 + 0.0022 + 650. (0.00659) BD*( 1) C 9 - H 25 + ( 39.13%) 0.6256* C 9 s( 29.02%)p 2.44( 70.90%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0004 -0.5385 0.0114 0.0032 -0.0002 + -0.5348 0.0074 0.0080 -0.5456 0.0053 + 0.0075 0.3537 -0.0023 -0.0058 -0.0206 + -0.0031 0.0127 0.0020 0.0112 0.0008 + 0.0005 0.0012 0.0048 -0.0007 -0.0057 + 0.0016 0.0004 -0.0011 0.0062 0.0021 + -0.0034 + ( 60.87%) -0.7802* H 25 s( 99.97%)p 0.00( 0.03%) + -0.9998 -0.0026 -0.0008 0.0109 0.0112 + -0.0078 + 651. (0.01155) BD*( 1) C 10 - C 11 + ( 51.02%) 0.7143* C 10 s( 35.16%)p 1.84( 64.63%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5930 -0.0012 -0.0016 -0.0004 + -0.5377 -0.0183 0.0064 -0.4887 -0.0019 + 0.0075 0.3432 0.0011 -0.0050 0.0304 + 0.0017 -0.0188 -0.0014 -0.0219 -0.0005 + -0.0041 0.0013 -0.0107 -0.0002 -0.0065 + 0.0020 0.0006 -0.0000 0.0082 0.0037 + -0.0058 + ( 48.98%) -0.6999* C 11 s( 33.71%)p 1.97( 66.25%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0001 0.5806 0.0005 -0.0006 0.0002 + 0.5181 0.0071 0.0027 0.5515 -0.0091 + 0.0015 -0.2996 0.0095 -0.0018 0.0082 + 0.0098 -0.0071 -0.0048 -0.0050 -0.0045 + 0.0027 -0.0001 -0.0064 -0.0020 0.0018 + -0.0004 -0.0009 -0.0001 -0.0034 -0.0019 + 0.0023 + 652. (0.21847) BD*( 2) C 10 - C 11 + ( 60.23%) 0.7761* C 10 s( 0.01%)p99.99( 99.91%)d 4.05( 0.05%) + f 3.24( 0.04%) + -0.0002 -0.0106 -0.0012 -0.0008 0.0000 + 0.0866 0.0012 0.0008 0.4974 -0.0031 + 0.0074 0.8625 -0.0013 0.0123 -0.0072 + 0.0001 -0.0063 -0.0001 -0.0070 -0.0051 + 0.0064 0.0034 0.0145 0.0057 -0.0058 + -0.0059 -0.0154 0.0072 0.0006 -0.0023 + 0.0023 + ( 39.77%) -0.6307* C 11 s( 0.01%)p99.99( 99.97%)d 1.16( 0.01%) + f 1.03( 0.01%) + -0.0000 -0.0103 -0.0005 -0.0004 -0.0000 + 0.0581 0.0024 0.0017 0.4423 0.0070 + 0.0003 0.8948 0.0023 0.0048 0.0037 + 0.0042 0.0050 0.0058 -0.0013 0.0026 + 0.0009 -0.0012 0.0001 -0.0047 -0.0043 + -0.0012 -0.0085 0.0038 -0.0015 0.0002 + 0.0004 + 653. (0.00777) BD*( 1) C 10 - H 26 + ( 39.70%) 0.6301* C 10 s( 28.18%)p 2.55( 71.74%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5307 0.0111 0.0035 -0.0001 + 0.2912 -0.0058 -0.0043 -0.7038 0.0098 + 0.0094 0.3702 -0.0033 -0.0060 0.0143 + 0.0020 -0.0073 -0.0018 0.0164 0.0026 + 0.0113 0.0044 0.0055 -0.0007 -0.0066 + -0.0014 0.0007 -0.0060 -0.0041 -0.0034 + 0.0006 + ( 60.30%) -0.7765* H 26 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0015 -0.0007 -0.0064 0.0144 + -0.0083 + 654. (0.01261) BD*( 1) C 11 - C 12 + ( 49.74%) 0.7053* C 11 s( 32.49%)p 2.08( 67.43%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0001 -0.5700 0.0043 -0.0005 0.0003 + 0.8070 0.0113 -0.0124 -0.1499 -0.0021 + 0.0024 0.0152 0.0002 -0.0003 0.0074 + 0.0042 -0.0019 -0.0003 -0.0059 0.0004 + -0.0186 -0.0114 0.0083 0.0065 -0.0003 + -0.0066 0.0012 -0.0003 -0.0017 0.0068 + -0.0042 + ( 50.26%) -0.7089* C 12 s( 32.08%)p 2.11( 67.84%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0001 -0.5664 0.0034 -0.0006 0.0002 + -0.8095 -0.0114 0.0130 0.1504 0.0021 + -0.0023 -0.0149 -0.0002 0.0002 0.0082 + 0.0026 -0.0004 -0.0005 0.0020 -0.0010 + -0.0217 -0.0067 0.0087 0.0058 0.0004 + 0.0077 -0.0015 -0.0008 -0.0009 -0.0063 + 0.0039 + 655. (0.01154) BD*( 1) C 11 - C 18 + ( 48.94%) 0.6996* C 11 s( 33.74%)p 1.96( 66.22%)d 0.00( 0.03%) + f 0.00( 0.00%) + 0.0001 -0.5809 -0.0014 0.0011 -0.0000 + -0.2756 -0.0096 -0.0027 0.6907 -0.0057 + 0.0023 -0.3301 0.0088 -0.0021 0.0080 + 0.0067 -0.0060 -0.0028 0.0067 0.0057 + 0.0060 0.0065 0.0039 0.0016 0.0018 + -0.0006 -0.0005 0.0022 0.0019 0.0027 + -0.0010 + ( 51.06%) -0.7146* C 18 s( 35.09%)p 1.84( 64.70%)d 0.01( 0.19%) + f 0.00( 0.02%) + -0.0001 -0.5924 0.0027 0.0032 0.0006 + 0.3122 0.0192 -0.0047 -0.6563 -0.0101 + 0.0108 0.3438 0.0028 -0.0057 0.0171 + 0.0044 -0.0083 -0.0025 0.0294 0.0020 + 0.0211 0.0025 0.0124 0.0000 -0.0076 + -0.0003 0.0012 -0.0059 -0.0056 -0.0074 + 0.0009 + 656. (0.01178) BD*( 1) C 12 - C 13 + ( 49.18%) 0.7013* C 12 s( 33.94%)p 1.95( 66.02%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5826 -0.0021 0.0007 -0.0001 + 0.5208 0.0069 0.0048 0.6179 -0.0106 + 0.0024 0.0835 -0.0055 0.0014 -0.0154 + -0.0071 -0.0041 -0.0002 -0.0014 -0.0018 + -0.0002 0.0011 0.0092 0.0029 -0.0007 + -0.0017 -0.0029 -0.0002 0.0016 -0.0032 + 0.0024 + ( 50.82%) -0.7129* C 13 s( 35.39%)p 1.82( 64.41%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5949 0.0027 0.0015 0.0005 + -0.5437 -0.0219 0.0058 -0.5779 -0.0027 + 0.0096 -0.1180 -0.0000 0.0017 -0.0324 + -0.0067 -0.0061 -0.0008 -0.0075 -0.0010 + 0.0066 0.0006 0.0239 0.0011 0.0029 + 0.0049 0.0063 0.0006 -0.0029 0.0065 + -0.0059 + 657. (0.18731) BD*( 2) C 12 - C 13 + ( 52.05%) 0.7214* C 12 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.01%) + 0.0000 -0.0076 -0.0009 0.0002 -0.0000 + -0.0339 -0.0033 -0.0027 -0.1127 -0.0057 + 0.0009 0.9928 0.0007 0.0060 0.0014 + 0.0019 -0.0109 -0.0072 0.0001 -0.0078 + 0.0003 -0.0006 -0.0013 -0.0024 -0.0114 + 0.0012 0.0034 -0.0000 -0.0007 0.0004 + 0.0001 + ( 47.95%) -0.6925* C 13 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + -0.0000 -0.0061 -0.0012 -0.0003 0.0000 + -0.0441 -0.0004 -0.0007 -0.1534 0.0041 + -0.0033 0.9865 -0.0138 0.0183 -0.0027 + 0.0001 0.0036 0.0000 0.0133 0.0082 + 0.0025 0.0006 0.0048 0.0017 -0.0168 + 0.0029 0.0065 0.0011 0.0043 0.0009 + -0.0005 + 658. (0.01184) BD*( 1) C 12 - C 17 + ( 49.18%) 0.7013* C 12 s( 33.92%)p 1.95( 66.04%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5824 -0.0020 0.0006 -0.0001 + 0.2671 0.0100 0.0038 -0.7630 0.0076 + -0.0036 -0.0818 0.0059 -0.0015 0.0118 + 0.0047 0.0030 -0.0003 -0.0021 -0.0014 + 0.0101 0.0057 0.0094 0.0029 0.0008 + -0.0006 0.0033 0.0009 0.0009 -0.0036 + 0.0018 + ( 50.82%) -0.7129* C 17 s( 35.40%)p 1.82( 64.40%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5950 0.0027 0.0016 0.0005 + -0.3032 -0.0195 0.0022 0.7361 0.0102 + -0.0109 0.0978 -0.0006 -0.0019 0.0199 + 0.0046 0.0023 0.0006 -0.0079 -0.0010 + 0.0266 0.0049 0.0243 0.0012 -0.0024 + 0.0024 -0.0079 -0.0020 -0.0014 0.0084 + -0.0031 + 659. (0.00689) BD*( 1) C 13 - C 14 + ( 49.78%) 0.7056* C 13 s( 36.11%)p 1.77( 63.76%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6007 -0.0152 -0.0045 -0.0003 + 0.7876 0.0230 -0.0002 -0.1268 0.0202 + 0.0045 0.0117 0.0028 0.0015 0.0226 + -0.0010 0.0013 -0.0009 -0.0005 0.0009 + -0.0182 -0.0095 0.0179 0.0011 -0.0011 + -0.0068 -0.0001 0.0006 0.0006 0.0064 + -0.0010 + ( 50.22%) -0.7086* C 14 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5990 -0.0057 -0.0022 0.0003 + -0.7809 -0.0193 0.0070 0.1682 0.0297 + 0.0004 -0.0168 0.0035 0.0000 0.0017 + 0.0057 -0.0027 0.0005 -0.0009 0.0005 + -0.0285 -0.0052 0.0211 0.0016 0.0003 + 0.0078 -0.0018 -0.0005 -0.0003 -0.0053 + 0.0052 + 660. (0.00693) BD*( 1) C 13 - H 27 + ( 39.56%) 0.6290* C 13 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5328 -0.0104 -0.0033 0.0002 + 0.2807 -0.0066 -0.0042 -0.7903 0.0095 + 0.0112 -0.1071 -0.0004 0.0020 -0.0150 + -0.0041 -0.0018 -0.0011 0.0051 0.0015 + -0.0150 -0.0063 -0.0111 -0.0015 0.0025 + -0.0029 0.0075 0.0025 0.0012 -0.0046 + 0.0030 + ( 60.44%) -0.7774* H 27 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0016 0.0010 -0.0062 0.0168 + 0.0029 + 661. (0.00758) BD*( 1) C 14 - C 15 + ( 49.99%) 0.7070* C 14 s( 35.68%)p 1.80( 64.17%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 -0.5973 -0.0075 -0.0002 -0.0000 + 0.2996 0.0317 -0.0026 -0.7369 -0.0125 + 0.0046 -0.0881 0.0001 0.0003 0.0095 + 0.0075 0.0010 0.0010 -0.0076 -0.0003 + 0.0298 0.0012 0.0174 0.0021 0.0020 + -0.0043 0.0071 0.0017 0.0015 -0.0065 + 0.0013 + ( 50.01%) -0.7072* C 15 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5969 -0.0061 -0.0008 0.0001 + -0.2454 0.0175 0.0021 0.7572 0.0317 + -0.0059 0.0860 0.0050 -0.0007 0.0226 + 0.0036 0.0020 0.0006 -0.0053 -0.0014 + 0.0127 0.0088 0.0200 0.0020 -0.0019 + 0.0023 -0.0065 -0.0022 -0.0011 0.0043 + -0.0052 + 662. (0.17417) BD*( 2) C 14 - C 15 + ( 52.00%) 0.7211* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0026 -0.0001 -0.0004 0.0000 + -0.0485 0.0010 -0.0013 -0.1358 0.0028 + -0.0024 0.9889 -0.0181 0.0183 -0.0005 + -0.0008 0.0037 0.0003 0.0097 0.0107 + 0.0014 0.0012 0.0027 0.0026 -0.0153 + 0.0015 0.0050 0.0012 -0.0017 -0.0003 + 0.0002 + ( 48.00%) -0.6928* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0004 -0.0001 -0.0003 -0.0000 + -0.0437 0.0009 -0.0008 -0.1270 0.0034 + -0.0024 0.9903 -0.0212 0.0189 -0.0009 + -0.0005 0.0091 0.0074 -0.0042 -0.0077 + -0.0012 -0.0012 -0.0002 -0.0012 -0.0150 + 0.0018 0.0053 -0.0006 0.0002 0.0001 + 0.0001 + 663. (0.00671) BD*( 1) C 14 - H 28 + ( 39.60%) 0.6293* C 14 s( 28.39%)p 2.52( 71.52%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5327 -0.0108 -0.0026 0.0003 + -0.5427 0.0126 0.0056 -0.6383 0.0147 + 0.0056 -0.1129 0.0025 0.0013 0.0251 + 0.0062 0.0031 0.0013 0.0022 0.0015 + -0.0075 0.0005 0.0016 -0.0056 0.0041 + 0.0081 0.0088 0.0011 -0.0027 0.0010 + -0.0014 + ( 60.40%) -0.7772* H 28 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0007 0.0009 0.0146 0.0179 + 0.0033 + 664. (0.00758) BD*( 1) C 15 - C 16 + ( 50.01%) 0.7072* C 15 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5969 0.0061 0.0007 -0.0001 + 0.4978 -0.0051 -0.0041 0.6187 0.0359 + -0.0048 0.1016 0.0045 -0.0008 0.0252 + 0.0085 0.0051 0.0010 0.0050 0.0013 + 0.0056 -0.0042 -0.0197 -0.0020 -0.0023 + -0.0044 -0.0052 -0.0009 0.0025 -0.0066 + 0.0013 + ( 49.99%) -0.7070* C 16 s( 35.68%)p 1.80( 64.17%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5973 0.0076 0.0001 0.0000 + -0.5411 -0.0340 0.0040 -0.5806 -0.0003 + 0.0034 -0.1032 -0.0012 0.0004 0.0268 + 0.0063 0.0040 0.0014 0.0075 0.0001 + -0.0159 0.0042 -0.0173 -0.0019 0.0025 + 0.0064 0.0050 0.0000 -0.0026 0.0041 + -0.0051 + 665. (0.00654) BD*( 1) C 15 - H 29 + ( 39.52%) 0.6287* C 15 s( 28.67%)p 2.49( 71.24%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5353 -0.0104 -0.0017 0.0003 + -0.8294 0.0181 0.0085 0.1545 -0.0034 + -0.0016 -0.0166 0.0004 0.0001 -0.0089 + -0.0028 -0.0002 0.0003 -0.0035 0.0001 + 0.0234 0.0073 0.0005 -0.0055 0.0006 + 0.0122 -0.0023 -0.0012 -0.0019 -0.0022 + 0.0014 + ( 60.48%) -0.7777* H 29 s( 99.94%)p 0.00( 0.06%) + 0.9997 -0.0006 0.0010 0.0231 -0.0043 + 0.0005 + 666. (0.00690) BD*( 1) C 16 - C 17 + ( 50.22%) 0.7087* C 16 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0057 0.0023 -0.0003 + 0.7892 0.0286 -0.0064 -0.1239 0.0208 + 0.0029 0.0123 0.0044 -0.0003 -0.0179 + 0.0008 0.0001 0.0007 0.0011 -0.0006 + 0.0223 0.0077 -0.0211 -0.0016 -0.0004 + -0.0080 0.0011 0.0006 0.0003 0.0070 + -0.0025 + ( 49.78%) -0.7056* C 17 s( 36.11%)p 1.77( 63.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6007 0.0153 0.0046 0.0003 + -0.7803 -0.0142 0.0015 0.1654 0.0272 + 0.0040 -0.0196 0.0021 0.0016 0.0045 + -0.0071 0.0035 -0.0008 0.0001 -0.0007 + 0.0285 0.0065 -0.0178 -0.0012 -0.0005 + 0.0064 -0.0026 -0.0005 -0.0004 -0.0037 + 0.0053 + 667. (0.16512) BD*( 2) C 16 - C 17 + ( 51.81%) 0.7198* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0010 0.0004 0.0005 -0.0000 + -0.0380 0.0013 -0.0002 -0.1394 0.0023 + -0.0027 0.9889 -0.0181 0.0182 -0.0001 + -0.0016 0.0084 0.0085 -0.0083 -0.0061 + -0.0012 -0.0013 -0.0013 -0.0010 -0.0158 + 0.0024 0.0051 0.0025 0.0008 0.0003 + -0.0002 + ( 48.19%) -0.6942* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0001 0.0055 -0.0000 0.0008 -0.0001 + -0.0518 0.0026 -0.0019 -0.1477 0.0045 + -0.0044 0.9869 -0.0176 0.0236 0.0010 + 0.0016 -0.0063 -0.0116 -0.0075 -0.0009 + -0.0044 0.0019 -0.0039 -0.0009 -0.0157 + 0.0011 0.0063 -0.0009 -0.0037 -0.0007 + 0.0009 + 668. (0.00672) BD*( 1) C 16 - H 30 + ( 39.61%) 0.6293* C 16 s( 28.38%)p 2.52( 71.52%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5326 0.0108 0.0025 -0.0003 + 0.2807 -0.0065 -0.0033 -0.7911 0.0183 + 0.0073 -0.1002 0.0022 0.0011 0.0137 + 0.0050 0.0029 0.0003 -0.0025 -0.0015 + 0.0224 0.0038 -0.0015 0.0057 0.0036 + -0.0045 0.0113 0.0027 0.0006 -0.0018 + 0.0002 + ( 60.39%) -0.7771* H 30 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0007 -0.0009 -0.0073 0.0219 + 0.0028 + 669. (0.00694) BD*( 1) C 17 - H 31 + ( 39.58%) 0.6291* C 17 s( 28.39%)p 2.52( 71.53%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5327 0.0103 0.0033 -0.0002 + -0.5422 0.0097 0.0076 -0.6375 0.0066 + 0.0087 -0.1210 0.0000 0.0023 -0.0211 + -0.0073 -0.0041 -0.0016 -0.0048 -0.0012 + 0.0011 0.0020 0.0109 0.0014 0.0028 + 0.0053 0.0059 0.0009 -0.0029 0.0047 + -0.0026 + ( 60.42%) -0.7773* H 31 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0015 -0.0010 0.0117 0.0135 + 0.0032 + 670. (0.00649) BD*( 1) C 18 - C 19 + ( 50.12%) 0.7080* C 18 s( 36.41%)p 1.74( 63.45%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6032 0.0139 0.0035 0.0000 + 0.7781 0.0170 -0.0032 -0.1667 -0.0249 + -0.0021 0.0118 0.0115 0.0011 0.0003 + -0.0064 -0.0055 0.0026 -0.0025 0.0015 + 0.0293 0.0058 -0.0189 -0.0025 -0.0010 + -0.0061 0.0017 0.0008 -0.0015 0.0052 + -0.0057 + ( 49.88%) -0.7062* C 19 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.6052 0.0128 0.0026 -0.0002 + -0.7835 -0.0295 0.0029 0.1280 -0.0168 + -0.0030 -0.0269 0.0120 0.0013 -0.0189 + 0.0010 0.0066 -0.0013 -0.0033 0.0029 + 0.0202 0.0081 -0.0164 -0.0018 -0.0002 + 0.0058 -0.0006 0.0004 0.0003 -0.0068 + 0.0018 + 671. (0.15520) BD*( 2) C 18 - C 19 + ( 57.75%) 0.7599* C 18 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.03%) + 0.0000 0.0096 -0.0004 0.0018 -0.0000 + 0.0836 -0.0029 0.0014 0.4862 -0.0084 + 0.0106 0.8690 -0.0137 0.0199 0.0058 + 0.0064 0.0110 0.0107 0.0017 -0.0010 + -0.0030 0.0022 -0.0056 -0.0011 -0.0063 + 0.0002 -0.0150 0.0063 -0.0037 0.0023 + 0.0006 + ( 42.25%) -0.6500* C 19 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 0.0089 -0.0017 0.0008 -0.0002 + 0.0561 -0.0042 0.0005 0.4843 -0.0105 + 0.0090 0.8723 -0.0181 0.0175 -0.0034 + -0.0034 -0.0082 -0.0057 0.0052 0.0030 + -0.0051 -0.0020 -0.0062 -0.0030 -0.0061 + -0.0032 -0.0131 0.0067 -0.0006 -0.0007 + 0.0021 + 672. (0.00716) BD*( 1) C 18 - H 32 + ( 39.61%) 0.6294* C 18 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5330 -0.0080 -0.0005 0.0006 + -0.5360 0.0118 0.0024 -0.5500 0.0102 + 0.0034 0.3534 -0.0059 0.0002 0.0199 + 0.0074 -0.0116 -0.0043 -0.0018 -0.0059 + 0.0011 -0.0022 0.0014 -0.0021 -0.0099 + 0.0044 0.0000 -0.0037 0.0073 -0.0006 + -0.0020 + ( 60.39%) -0.7771* H 32 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0013 0.0008 0.0159 0.0142 + -0.0101 + 673. (0.00654) BD*( 1) C 19 - H 33 + ( 39.10%) 0.6253* C 19 s( 28.67%)p 2.49( 71.25%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5353 -0.0089 0.0000 0.0003 + 0.2853 -0.0062 -0.0013 -0.7042 0.0135 + 0.0042 0.3672 -0.0073 -0.0019 -0.0134 + -0.0041 0.0091 0.0018 -0.0055 -0.0060 + -0.0174 -0.0046 0.0055 -0.0027 -0.0099 + -0.0035 0.0019 -0.0066 -0.0027 -0.0005 + -0.0022 + ( 60.90%) -0.7804* H 33 s( 99.95%)p 0.00( 0.05%) + 0.9997 0.0019 0.0006 -0.0087 0.0189 + -0.0099 + + + 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) C 1 - C 2 92.0 27.5 93.2 32.7 5.3 89.3 205.1 2.8 + 2. BD ( 1) C 1 - C 8 90.6 169.2 90.0 164.0 5.2 88.5 351.7 2.7 + 3. BD ( 1) C 2 - C 3 70.5 83.4 -- -- -- 109.5 261.1 2.2 + 4. BD ( 2) C 2 - C 3 70.5 83.4 23.2 298.7 89.8 24.5 299.3 89.2 + 5. BD ( 1) C 2 - C 7 110.3 330.2 -- -- -- 69.8 153.2 2.8 + 6. BD ( 1) C 3 - C 4 91.7 27.0 90.0 30.1 3.6 86.6 204.1 3.4 + 8. BD ( 1) C 4 - C 5 110.9 329.2 110.5 333.0 3.5 68.7 145.1 3.8 + 9. BD ( 2) C 4 - C 5 110.9 329.2 156.2 121.6 90.4 23.3 300.6 89.8 + 11. BD ( 1) C 5 - C 6 109.1 264.5 110.1 268.5 3.8 71.7 80.9 3.6 + 13. BD ( 1) C 6 - C 7 88.8 207.6 89.4 210.9 3.3 91.9 24.3 3.4 + 14. BD ( 2) C 6 - C 7 88.8 207.6 156.6 121.8 89.5 156.5 118.9 89.4 + 17. BD ( 1) C 8 - C 9 115.1 114.1 114.1 113.7 1.0 64.6 296.5 2.2 + 18. BD ( 2) C 8 - C 9 115.1 114.1 151.8 263.0 89.6 150.0 262.0 89.0 + 19. BD ( 1) C 8 - C 19 67.0 224.3 -- -- -- 112.9 41.2 2.8 + 20. BD ( 1) C 9 - C 10 90.7 169.8 92.5 167.0 3.3 90.7 352.4 3.0 + 22. BD ( 1) C 10 - C 11 66.6 224.5 65.1 221.3 3.3 111.1 45.9 2.7 + 23. BD ( 2) C 10 - C 11 66.6 224.5 149.8 260.0 88.1 153.3 262.1 88.4 + 26. BD ( 1) C 11 - C 18 65.5 293.6 66.5 292.7 1.3 115.0 116.5 2.6 + 27. BD ( 1) C 12 - C 13 97.2 228.3 95.6 228.9 1.7 81.7 45.6 2.9 + 28. BD ( 2) C 12 - C 13 97.2 228.3 172.9 71.2 89.3 170.9 73.5 89.0 + 29. BD ( 1) C 12 - C 17 83.9 110.8 -- -- -- 96.8 293.5 2.8 + 30. BD ( 1) C 13 - C 14 91.1 169.5 91.1 172.8 3.4 89.1 346.0 3.5 + 32. BD ( 1) C 14 - C 15 83.8 110.1 83.8 113.8 3.7 96.3 286.1 4.0 + 33. BD ( 2) C 14 - C 15 83.8 110.1 171.7 70.2 89.8 172.3 70.9 89.8 + 35. BD ( 1) C 15 - C 16 82.7 49.0 82.6 53.1 4.0 97.3 225.3 3.7 + 37. BD ( 1) C 16 - C 17 88.9 349.5 88.8 353.0 3.5 91.1 166.1 3.4 + 38. BD ( 2) C 16 - C 17 88.9 349.5 8.3 255.2 89.6 8.9 250.9 89.7 + 41. BD ( 1) C 18 - C 19 88.5 349.2 88.3 346.3 3.0 91.0 172.4 3.2 + 42. BD ( 2) C 18 - C 19 88.5 349.2 29.5 80.5 89.3 29.1 83.8 89.0 + 64. LP ( 1) C 1 -- -- 85.7 278.6 -- -- -- -- + 65. LP ( 2) C 1 -- -- 175.4 256.0 -- -- -- -- + 633. BD*( 2) C 2 - C 3 70.5 83.4 23.2 298.7 89.8 24.5 299.3 89.2 + 638. BD*( 2) C 4 - C 5 110.9 329.2 156.2 121.6 90.4 23.3 300.6 89.8 + 643. BD*( 2) C 6 - C 7 88.8 207.6 156.6 121.8 89.5 156.5 118.9 89.4 + 647. BD*( 2) C 8 - C 9 115.1 114.1 151.8 263.0 89.6 150.0 262.0 89.0 + 652. BD*( 2) C 10 - C 11 66.6 224.5 149.8 260.0 88.1 153.3 262.1 88.4 + 657. BD*( 2) C 12 - C 13 97.2 228.3 172.9 71.2 89.3 170.9 73.5 89.0 + 662. BD*( 2) C 14 - C 15 83.8 110.1 171.7 70.2 89.8 172.3 70.9 89.8 + 667. BD*( 2) C 16 - C 17 88.9 349.5 8.3 255.2 89.6 8.9 250.9 89.7 + 671. BD*( 2) C 18 - C 19 88.5 349.2 29.5 80.5 89.3 29.1 83.8 89.0 + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.25 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) C 1 - C 2 /118. RY*( 1) C 3 0.39 2.31 0.038 + 1. BD ( 1) C 1 - C 2 /222. RY*( 1) C 7 0.47 2.19 0.041 + 1. BD ( 1) C 1 - C 2 /249. RY*( 2) C 8 0.33 2.29 0.035 + 1. BD ( 1) C 1 - C 2 /250. RY*( 3) C 8 0.63 2.58 0.051 + 1. BD ( 1) C 1 - C 2 /632. BD*( 1) C 2 - C 3 0.91 1.21 0.042 + 1. BD ( 1) C 1 - C 2 /634. BD*( 1) C 2 - C 7 0.92 1.22 0.042 + 1. BD ( 1) C 1 - C 2 /635. BD*( 1) C 3 - C 4 1.20 1.28 0.049 + 1. BD ( 1) C 1 - C 2 /642. BD*( 1) C 6 - C 7 0.97 1.28 0.045 + 1. BD ( 1) C 1 - C 2 /648. BD*( 1) C 8 - C 19 1.36 1.22 0.051 + 2. BD ( 1) C 1 - C 8 / 93. RY*( 2) C 2 0.32 2.25 0.034 + 2. BD ( 1) C 1 - C 8 / 94. RY*( 3) C 2 0.62 2.55 0.050 + 2. BD ( 1) C 1 - C 8 /274. RY*( 1) C 9 0.48 2.27 0.042 + 2. BD ( 1) C 1 - C 8 /534. RY*( 1) C 19 0.47 2.21 0.041 + 2. BD ( 1) C 1 - C 8 /634. BD*( 1) C 2 - C 7 1.28 1.22 0.050 + 2. BD ( 1) C 1 - C 8 /646. BD*( 1) C 8 - C 9 0.95 1.22 0.043 + 2. BD ( 1) C 1 - C 8 /648. BD*( 1) C 8 - C 19 0.96 1.22 0.043 + 2. BD ( 1) C 1 - C 8 /649. BD*( 1) C 9 - C 10 1.18 1.29 0.049 + 2. BD ( 1) C 1 - C 8 /670. BD*( 1) C 18 - C 19 0.96 1.29 0.044 + 3. BD ( 1) C 2 - C 3 / 66. RY*( 1) C 1 0.28 1.38 0.025 + 3. BD ( 1) C 2 - C 3 /144. RY*( 1) C 4 0.49 2.18 0.041 + 3. BD ( 1) C 2 - C 3 /145. RY*( 2) C 4 0.33 1.97 0.032 + 3. BD ( 1) C 2 - C 3 /222. RY*( 1) C 7 0.45 2.15 0.040 + 3. BD ( 1) C 2 - C 3 /630. BD*( 1) C 1 - C 2 0.87 1.22 0.041 + 3. BD ( 1) C 2 - C 3 /631. BD*( 1) C 1 - C 8 0.47 1.23 0.030 + 3. BD ( 1) C 2 - C 3 /634. BD*( 1) C 2 - C 7 0.79 1.18 0.039 + 3. BD ( 1) C 2 - C 3 /635. BD*( 1) C 3 - C 4 0.73 1.24 0.038 + 3. BD ( 1) C 2 - C 3 /639. BD*( 1) C 4 - H 21 1.43 1.09 0.050 + 3. BD ( 1) C 2 - C 3 /645. BD*( 1) C 7 - H 24 1.20 1.09 0.046 + 4. BD ( 2) C 2 - C 3 / 67. RY*( 2) C 1 0.26 0.92 0.022 + 4. BD ( 2) C 2 - C 3 /224. RY*( 3) C 7 0.27 0.99 0.023 + 4. BD ( 2) C 2 - C 3 /633. BD*( 2) C 2 - C 3 0.30 0.26 0.011 + 4. BD ( 2) C 2 - C 3 /638. BD*( 2) C 4 - C 5 16.83 0.26 0.085 + 4. BD ( 2) C 2 - C 3 /643. BD*( 2) C 6 - C 7 5.60 0.27 0.050 + 5. BD ( 1) C 2 - C 7 / 66. RY*( 1) C 1 0.34 1.39 0.027 + 5. BD ( 1) C 2 - C 7 /118. RY*( 1) C 3 0.29 2.28 0.033 + 5. BD ( 1) C 2 - C 7 /196. RY*( 1) C 6 0.35 2.24 0.036 + 5. BD ( 1) C 2 - C 7 /197. RY*( 2) C 6 0.36 2.20 0.036 + 5. BD ( 1) C 2 - C 7 /630. BD*( 1) C 1 - C 2 1.18 1.23 0.048 + 5. BD ( 1) C 2 - C 7 /631. BD*( 1) C 1 - C 8 1.75 1.23 0.059 + 5. BD ( 1) C 2 - C 7 /632. BD*( 1) C 2 - C 3 0.78 1.18 0.039 + 5. BD ( 1) C 2 - C 7 /636. BD*( 1) C 3 - H 20 1.19 1.10 0.046 + 5. BD ( 1) C 2 - C 7 /642. BD*( 1) C 6 - C 7 0.66 1.24 0.036 + 5. BD ( 1) C 2 - C 7 /644. BD*( 1) C 6 - H 23 1.34 1.10 0.048 + 6. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 2 0.53 1.97 0.041 + 6. BD ( 1) C 3 - C 4 / 94. RY*( 3) C 2 0.34 2.54 0.037 + 6. BD ( 1) C 3 - C 4 / 97. RY*( 6) C 2 0.26 2.22 0.030 + 6. BD ( 1) C 3 - C 4 /170. RY*( 1) C 5 0.44 2.24 0.040 + 6. BD ( 1) C 3 - C 4 /172. RY*( 3) C 5 0.35 2.31 0.036 + 6. BD ( 1) C 3 - C 4 /630. BD*( 1) C 1 - C 2 1.52 1.25 0.055 + 6. BD ( 1) C 3 - C 4 /632. BD*( 1) C 2 - C 3 0.68 1.21 0.037 + 6. BD ( 1) C 3 - C 4 /636. BD*( 1) C 3 - H 20 0.27 1.12 0.022 + 6. BD ( 1) C 3 - C 4 /637. BD*( 1) C 4 - C 5 0.83 1.25 0.041 + 6. BD ( 1) C 3 - C 4 /639. BD*( 1) C 4 - H 21 0.29 1.12 0.023 + 6. BD ( 1) C 3 - C 4 /641. BD*( 1) C 5 - H 22 1.25 1.12 0.047 + 7. BD ( 1) C 3 - H 20 / 92. RY*( 1) C 2 0.67 1.78 0.044 + 7. BD ( 1) C 3 - H 20 /144. RY*( 1) C 4 0.58 2.01 0.043 + 7. BD ( 1) C 3 - H 20 /634. BD*( 1) C 2 - C 7 2.29 1.02 0.061 + 7. BD ( 1) C 3 - H 20 /637. BD*( 1) C 4 - C 5 2.17 1.06 0.060 + 8. BD ( 1) C 4 - C 5 /118. RY*( 1) C 3 0.32 2.29 0.035 + 8. BD ( 1) C 4 - C 5 /119. RY*( 2) C 3 0.37 1.95 0.034 + 8. BD ( 1) C 4 - C 5 /121. RY*( 4) C 3 0.37 2.34 0.037 + 8. BD ( 1) C 4 - C 5 /196. RY*( 1) C 6 0.52 2.25 0.043 + 8. BD ( 1) C 4 - C 5 /197. RY*( 2) C 6 0.31 2.21 0.033 + 8. BD ( 1) C 4 - C 5 /635. BD*( 1) C 3 - C 4 0.87 1.26 0.042 + 8. BD ( 1) C 4 - C 5 /636. BD*( 1) C 3 - H 20 1.37 1.11 0.049 + 8. BD ( 1) C 4 - C 5 /640. BD*( 1) C 5 - C 6 0.66 1.24 0.036 + 8. BD ( 1) C 4 - C 5 /644. BD*( 1) C 6 - H 23 1.34 1.11 0.049 + 9. BD ( 2) C 4 - C 5 /120. RY*( 3) C 3 0.30 0.95 0.023 + 9. BD ( 2) C 4 - C 5 /198. RY*( 3) C 6 0.83 0.80 0.035 + 9. BD ( 2) C 4 - C 5 /633. BD*( 2) C 2 - C 3 5.57 0.27 0.051 + 9. BD ( 2) C 4 - C 5 /638. BD*( 2) C 4 - C 5 0.39 0.27 0.013 + 9. BD ( 2) C 4 - C 5 /643. BD*( 2) C 6 - C 7 13.99 0.28 0.079 + 10. BD ( 1) C 4 - H 21 /118. RY*( 1) C 3 1.16 2.11 0.063 + 10. BD ( 1) C 4 - H 21 /170. RY*( 1) C 5 0.79 2.05 0.051 + 10. BD ( 1) C 4 - H 21 /560. RY*( 1) H 20 0.27 1.18 0.023 + 10. BD ( 1) C 4 - H 21 /565. RY*( 1) H 21 0.28 1.66 0.027 + 10. BD ( 1) C 4 - H 21 /570. RY*( 1) H 22 0.27 1.43 0.025 + 10. BD ( 1) C 4 - H 21 /632. BD*( 1) C 2 - C 3 2.33 1.01 0.062 + 10. BD ( 1) C 4 - H 21 /640. BD*( 1) C 5 - C 6 2.02 1.05 0.058 + 11. BD ( 1) C 5 - C 6 /144. RY*( 1) C 4 0.41 2.19 0.038 + 11. BD ( 1) C 5 - C 6 /145. RY*( 2) C 4 0.50 1.99 0.040 + 11. BD ( 1) C 5 - C 6 /222. RY*( 1) C 7 0.27 2.17 0.031 + 11. BD ( 1) C 5 - C 6 /223. RY*( 2) C 7 0.64 1.69 0.042 + 11. BD ( 1) C 5 - C 6 /224. RY*( 3) C 7 0.35 1.45 0.028 + 11. BD ( 1) C 5 - C 6 /637. BD*( 1) C 4 - C 5 0.67 1.24 0.036 + 11. BD ( 1) C 5 - C 6 /639. BD*( 1) C 4 - H 21 1.34 1.11 0.049 + 11. BD ( 1) C 5 - C 6 /642. BD*( 1) C 6 - C 7 0.83 1.26 0.041 + 11. BD ( 1) C 5 - C 6 /645. BD*( 1) C 7 - H 24 1.34 1.11 0.049 + 12. BD ( 1) C 5 - H 22 /144. RY*( 1) C 4 0.96 2.01 0.056 + 12. BD ( 1) C 5 - H 22 /196. RY*( 1) C 6 0.84 2.07 0.053 + 12. BD ( 1) C 5 - H 22 /570. RY*( 1) H 22 0.28 1.44 0.025 + 12. BD ( 1) C 5 - H 22 /635. BD*( 1) C 3 - C 4 2.10 1.07 0.060 + 12. BD ( 1) C 5 - H 22 /642. BD*( 1) C 6 - C 7 2.08 1.08 0.060 + 13. BD ( 1) C 6 - C 7 / 92. RY*( 1) C 2 0.50 1.97 0.040 + 13. BD ( 1) C 6 - C 7 / 93. RY*( 2) C 2 0.29 2.24 0.032 + 13. BD ( 1) C 6 - C 7 / 96. RY*( 5) C 2 0.35 2.80 0.040 + 13. BD ( 1) C 6 - C 7 /170. RY*( 1) C 5 0.41 2.24 0.038 + 13. BD ( 1) C 6 - C 7 /172. RY*( 3) C 5 0.39 2.30 0.038 + 13. BD ( 1) C 6 - C 7 /630. BD*( 1) C 1 - C 2 1.76 1.25 0.059 + 13. BD ( 1) C 6 - C 7 /634. BD*( 1) C 2 - C 7 0.69 1.21 0.037 + 13. BD ( 1) C 6 - C 7 /640. BD*( 1) C 5 - C 6 0.81 1.25 0.040 + 13. BD ( 1) C 6 - C 7 /641. BD*( 1) C 5 - H 22 1.25 1.12 0.047 + 13. BD ( 1) C 6 - C 7 /644. BD*( 1) C 6 - H 23 0.27 1.12 0.022 + 13. BD ( 1) C 6 - C 7 /645. BD*( 1) C 7 - H 24 0.26 1.12 0.022 + 14. BD ( 2) C 6 - C 7 /171. RY*( 2) C 5 0.58 0.71 0.027 + 14. BD ( 2) C 6 - C 7 /633. BD*( 2) C 2 - C 3 11.55 0.27 0.076 + 14. BD ( 2) C 6 - C 7 /638. BD*( 2) C 4 - C 5 5.61 0.27 0.052 + 15. BD ( 1) C 6 - H 23 /170. RY*( 1) C 5 0.85 2.05 0.053 + 15. BD ( 1) C 6 - H 23 /222. RY*( 1) C 7 0.97 1.98 0.056 + 15. BD ( 1) C 6 - H 23 /225. RY*( 4) C 7 0.27 2.04 0.030 + 15. BD ( 1) C 6 - H 23 /634. BD*( 1) C 2 - C 7 2.32 1.01 0.061 + 15. BD ( 1) C 6 - H 23 /637. BD*( 1) C 4 - C 5 2.03 1.05 0.058 + 16. BD ( 1) C 7 - H 24 / 92. RY*( 1) C 2 0.67 1.77 0.044 + 16. BD ( 1) C 7 - H 24 / 93. RY*( 2) C 2 0.44 2.04 0.038 + 16. BD ( 1) C 7 - H 24 / 94. RY*( 3) C 2 0.49 2.34 0.043 + 16. BD ( 1) C 7 - H 24 /196. RY*( 1) C 6 0.98 2.06 0.057 + 16. BD ( 1) C 7 - H 24 /575. RY*( 1) H 23 0.33 1.60 0.029 + 16. BD ( 1) C 7 - H 24 /580. RY*( 1) H 24 0.26 1.79 0.028 + 16. BD ( 1) C 7 - H 24 /632. BD*( 1) C 2 - C 3 2.41 1.01 0.063 + 16. BD ( 1) C 7 - H 24 /640. BD*( 1) C 5 - C 6 2.23 1.05 0.061 + 17. BD ( 1) C 8 - C 9 / 66. RY*( 1) C 1 0.28 1.38 0.025 + 17. BD ( 1) C 8 - C 9 /300. RY*( 1) C 10 0.55 2.23 0.044 + 17. BD ( 1) C 8 - C 9 /301. RY*( 2) C 10 0.46 1.93 0.038 + 17. BD ( 1) C 8 - C 9 /534. RY*( 1) C 19 0.46 2.17 0.040 + 17. BD ( 1) C 8 - C 9 /630. BD*( 1) C 1 - C 2 0.45 1.22 0.030 + 17. BD ( 1) C 8 - C 9 /631. BD*( 1) C 1 - C 8 0.92 1.23 0.043 + 17. BD ( 1) C 8 - C 9 /648. BD*( 1) C 8 - C 19 0.75 1.18 0.038 + 17. BD ( 1) C 8 - C 9 /649. BD*( 1) C 9 - C 10 0.78 1.25 0.040 + 17. BD ( 1) C 8 - C 9 /653. BD*( 1) C 10 - H 26 1.47 1.09 0.051 + 17. BD ( 1) C 8 - C 9 /673. BD*( 1) C 19 - H 33 1.22 1.09 0.046 + 18. BD ( 2) C 8 - C 9 / 67. RY*( 2) C 1 0.26 0.92 0.022 + 18. BD ( 2) C 8 - C 9 /304. RY*( 5) C 10 0.43 1.93 0.041 + 18. BD ( 2) C 8 - C 9 /536. RY*( 3) C 19 0.39 0.85 0.026 + 18. BD ( 2) C 8 - C 9 /647. BD*( 2) C 8 - C 9 0.31 0.26 0.012 + 18. BD ( 2) C 8 - C 9 /652. BD*( 2) C 10 - C 11 16.79 0.27 0.086 + 18. BD ( 2) C 8 - C 9 /671. BD*( 2) C 18 - C 19 5.41 0.27 0.050 + 19. BD ( 1) C 8 - C 19 / 66. RY*( 1) C 1 0.34 1.38 0.028 + 19. BD ( 1) C 8 - C 19 /274. RY*( 1) C 9 0.28 2.23 0.032 + 19. BD ( 1) C 8 - C 19 /508. RY*( 1) C 18 0.35 2.23 0.035 + 19. BD ( 1) C 8 - C 19 /509. RY*( 2) C 18 0.58 2.03 0.044 + 19. BD ( 1) C 8 - C 19 /630. BD*( 1) C 1 - C 2 1.81 1.22 0.060 + 19. BD ( 1) C 8 - C 19 /631. BD*( 1) C 1 - C 8 1.25 1.23 0.050 + 19. BD ( 1) C 8 - C 19 /646. BD*( 1) C 8 - C 9 0.75 1.18 0.038 + 19. BD ( 1) C 8 - C 19 /650. BD*( 1) C 9 - H 25 1.21 1.10 0.046 + 19. BD ( 1) C 8 - C 19 /670. BD*( 1) C 18 - C 19 0.70 1.25 0.037 + 19. BD ( 1) C 8 - C 19 /672. BD*( 1) C 18 - H 32 1.36 1.10 0.049 + 20. BD ( 1) C 9 - C 10 /248. RY*( 1) C 8 0.42 1.95 0.036 + 20. BD ( 1) C 9 - C 10 /250. RY*( 3) C 8 0.37 2.58 0.039 + 20. BD ( 1) C 9 - C 10 /326. RY*( 1) C 11 0.67 2.14 0.048 + 20. BD ( 1) C 9 - C 10 /631. BD*( 1) C 1 - C 8 1.49 1.26 0.055 + 20. BD ( 1) C 9 - C 10 /646. BD*( 1) C 8 - C 9 0.70 1.21 0.037 + 20. BD ( 1) C 9 - C 10 /650. BD*( 1) C 9 - H 25 0.29 1.12 0.023 + 20. BD ( 1) C 9 - C 10 /651. BD*( 1) C 10 - C 11 1.03 1.24 0.045 + 20. BD ( 1) C 9 - C 10 /653. BD*( 1) C 10 - H 26 0.32 1.12 0.024 + 20. BD ( 1) C 9 - C 10 /654. BD*( 1) C 11 - C 12 1.86 1.16 0.059 + 21. BD ( 1) C 9 - H 25 /248. RY*( 1) C 8 0.62 1.75 0.042 + 21. BD ( 1) C 9 - H 25 /300. RY*( 1) C 10 0.68 2.07 0.048 + 21. BD ( 1) C 9 - H 25 /648. BD*( 1) C 8 - C 19 2.24 1.02 0.060 + 21. BD ( 1) C 9 - H 25 /651. BD*( 1) C 10 - C 11 2.42 1.04 0.063 + 22. BD ( 1) C 10 - C 11 /274. RY*( 1) C 9 0.33 2.24 0.035 + 22. BD ( 1) C 10 - C 11 /275. RY*( 2) C 9 0.34 1.98 0.033 + 22. BD ( 1) C 10 - C 11 /353. RY*( 2) C 12 0.69 1.89 0.046 + 22. BD ( 1) C 10 - C 11 /508. RY*( 1) C 18 0.35 2.24 0.036 + 22. BD ( 1) C 10 - C 11 /649. BD*( 1) C 9 - C 10 0.89 1.26 0.042 + 22. BD ( 1) C 10 - C 11 /650. BD*( 1) C 9 - H 25 1.33 1.10 0.048 + 22. BD ( 1) C 10 - C 11 /654. BD*( 1) C 11 - C 12 0.61 1.14 0.033 + 22. BD ( 1) C 10 - C 11 /655. BD*( 1) C 11 - C 18 0.83 1.21 0.040 + 22. BD ( 1) C 10 - C 11 /656. BD*( 1) C 12 - C 13 1.27 1.22 0.050 + 22. BD ( 1) C 10 - C 11 /672. BD*( 1) C 18 - H 32 1.43 1.10 0.050 + 23. BD ( 2) C 10 - C 11 /276. RY*( 3) C 9 0.31 0.90 0.023 + 23. BD ( 2) C 10 - C 11 /354. RY*( 3) C 12 0.35 1.20 0.028 + 23. BD ( 2) C 10 - C 11 /510. RY*( 3) C 18 0.82 1.29 0.045 + 23. BD ( 2) C 10 - C 11 /647. BD*( 2) C 8 - C 9 5.90 0.26 0.052 + 23. BD ( 2) C 10 - C 11 /652. BD*( 2) C 10 - C 11 0.71 0.27 0.018 + 23. BD ( 2) C 10 - C 11 /656. BD*( 1) C 12 - C 13 0.64 0.78 0.031 + 23. BD ( 2) C 10 - C 11 /657. BD*( 2) C 12 - C 13 6.91 0.28 0.056 + 23. BD ( 2) C 10 - C 11 /658. BD*( 1) C 12 - C 17 0.59 0.78 0.029 + 23. BD ( 2) C 10 - C 11 /671. BD*( 2) C 18 - C 19 13.71 0.28 0.078 + 24. BD ( 1) C 10 - H 26 /274. RY*( 1) C 9 0.66 2.06 0.047 + 24. BD ( 1) C 10 - H 26 /326. RY*( 1) C 11 0.82 1.94 0.050 + 24. BD ( 1) C 10 - H 26 /646. BD*( 1) C 8 - C 9 2.33 1.01 0.062 + 24. BD ( 1) C 10 - H 26 /655. BD*( 1) C 11 - C 18 2.44 1.04 0.064 + 25. BD ( 1) C 11 - C 12 /300. RY*( 1) C 10 0.57 2.20 0.045 + 25. BD ( 1) C 11 - C 12 /378. RY*( 1) C 13 0.49 2.25 0.042 + 25. BD ( 1) C 11 - C 12 /482. RY*( 1) C 17 0.49 2.25 0.042 + 25. BD ( 1) C 11 - C 12 /508. RY*( 1) C 18 0.46 2.19 0.040 + 25. BD ( 1) C 11 - C 12 /649. BD*( 1) C 9 - C 10 1.25 1.22 0.049 + 25. BD ( 1) C 11 - C 12 /651. BD*( 1) C 10 - C 11 0.52 1.17 0.031 + 25. BD ( 1) C 11 - C 12 /655. BD*( 1) C 11 - C 18 0.53 1.17 0.032 + 25. BD ( 1) C 11 - C 12 /656. BD*( 1) C 12 - C 13 0.57 1.18 0.033 + 25. BD ( 1) C 11 - C 12 /658. BD*( 1) C 12 - C 17 0.57 1.18 0.033 + 25. BD ( 1) C 11 - C 12 /659. BD*( 1) C 13 - C 14 1.23 1.20 0.049 + 25. BD ( 1) C 11 - C 12 /666. BD*( 1) C 16 - C 17 1.23 1.20 0.049 + 25. BD ( 1) C 11 - C 12 /670. BD*( 1) C 18 - C 19 1.23 1.22 0.049 + 26. BD ( 1) C 11 - C 18 /353. RY*( 2) C 12 0.68 1.89 0.045 + 26. BD ( 1) C 11 - C 18 /535. RY*( 2) C 19 0.74 1.81 0.046 + 26. BD ( 1) C 11 - C 18 /651. BD*( 1) C 10 - C 11 0.84 1.21 0.040 + 26. BD ( 1) C 11 - C 18 /653. BD*( 1) C 10 - H 26 1.46 1.10 0.051 + 26. BD ( 1) C 11 - C 18 /654. BD*( 1) C 11 - C 12 0.61 1.14 0.033 + 26. BD ( 1) C 11 - C 18 /658. BD*( 1) C 12 - C 17 1.25 1.22 0.049 + 26. BD ( 1) C 11 - C 18 /670. BD*( 1) C 18 - C 19 0.85 1.26 0.041 + 26. BD ( 1) C 11 - C 18 /673. BD*( 1) C 19 - H 33 1.29 1.10 0.048 + 27. BD ( 1) C 12 - C 13 /327. RY*( 2) C 11 0.68 1.84 0.045 + 27. BD ( 1) C 12 - C 13 /404. RY*( 1) C 14 0.44 2.20 0.039 + 27. BD ( 1) C 12 - C 13 /405. RY*( 2) C 14 0.31 2.02 0.032 + 27. BD ( 1) C 12 - C 13 /482. RY*( 1) C 17 0.31 2.29 0.034 + 27. BD ( 1) C 12 - C 13 /651. BD*( 1) C 10 - C 11 1.27 1.21 0.050 + 27. BD ( 1) C 12 - C 13 /654. BD*( 1) C 11 - C 12 0.67 1.14 0.035 + 27. BD ( 1) C 12 - C 13 /658. BD*( 1) C 12 - C 17 0.96 1.22 0.043 + 27. BD ( 1) C 12 - C 13 /659. BD*( 1) C 13 - C 14 0.79 1.25 0.040 + 27. BD ( 1) C 12 - C 13 /663. BD*( 1) C 14 - H 28 1.28 1.10 0.048 + 27. BD ( 1) C 12 - C 13 /669. BD*( 1) C 17 - H 31 1.44 1.10 0.050 + 28. BD ( 2) C 12 - C 13 /406. RY*( 3) C 14 0.56 0.76 0.029 + 28. BD ( 2) C 12 - C 13 /484. RY*( 3) C 17 0.64 0.88 0.033 + 28. BD ( 2) C 12 - C 13 /651. BD*( 1) C 10 - C 11 0.51 0.77 0.028 + 28. BD ( 2) C 12 - C 13 /652. BD*( 2) C 10 - C 11 4.20 0.27 0.043 + 28. BD ( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.41 0.77 0.025 + 28. BD ( 2) C 12 - C 13 /662. BD*( 2) C 14 - C 15 11.56 0.27 0.071 + 28. BD ( 2) C 12 - C 13 /667. BD*( 2) C 16 - C 17 8.94 0.27 0.063 + 29. BD ( 1) C 12 - C 17 /327. RY*( 2) C 11 0.69 1.84 0.045 + 29. BD ( 1) C 12 - C 17 /378. RY*( 1) C 13 0.32 2.29 0.034 + 29. BD ( 1) C 12 - C 17 /456. RY*( 1) C 16 0.44 2.20 0.039 + 29. BD ( 1) C 12 - C 17 /457. RY*( 2) C 16 0.31 2.02 0.032 + 29. BD ( 1) C 12 - C 17 /654. BD*( 1) C 11 - C 12 0.67 1.14 0.035 + 29. BD ( 1) C 12 - C 17 /655. BD*( 1) C 11 - C 18 1.24 1.21 0.049 + 29. BD ( 1) C 12 - C 17 /656. BD*( 1) C 12 - C 13 0.96 1.22 0.043 + 29. BD ( 1) C 12 - C 17 /660. BD*( 1) C 13 - H 27 1.43 1.10 0.050 + 29. BD ( 1) C 12 - C 17 /666. BD*( 1) C 16 - C 17 0.79 1.25 0.040 + 29. BD ( 1) C 12 - C 17 /668. BD*( 1) C 16 - H 30 1.28 1.10 0.048 + 30. BD ( 1) C 13 - C 14 /352. RY*( 1) C 12 0.69 2.08 0.048 + 30. BD ( 1) C 13 - C 14 /355. RY*( 4) C 12 0.25 2.68 0.033 + 30. BD ( 1) C 13 - C 14 /430. RY*( 1) C 15 0.41 2.24 0.038 + 30. BD ( 1) C 13 - C 14 /431. RY*( 2) C 15 0.36 2.32 0.037 + 30. BD ( 1) C 13 - C 14 /654. BD*( 1) C 11 - C 12 2.00 1.15 0.061 + 30. BD ( 1) C 13 - C 14 /656. BD*( 1) C 12 - C 13 0.96 1.23 0.043 + 30. BD ( 1) C 13 - C 14 /660. BD*( 1) C 13 - H 27 0.27 1.11 0.022 + 30. BD ( 1) C 13 - C 14 /661. BD*( 1) C 14 - C 15 0.81 1.25 0.040 + 30. BD ( 1) C 13 - C 14 /663. BD*( 1) C 14 - H 28 0.26 1.12 0.022 + 30. BD ( 1) C 13 - C 14 /665. BD*( 1) C 15 - H 29 1.32 1.12 0.048 + 31. BD ( 1) C 13 - H 27 /352. RY*( 1) C 12 0.92 1.89 0.053 + 31. BD ( 1) C 13 - H 27 /404. RY*( 1) C 14 0.56 2.02 0.043 + 31. BD ( 1) C 13 - H 27 /658. BD*( 1) C 12 - C 17 2.50 1.04 0.065 + 31. BD ( 1) C 13 - H 27 /661. BD*( 1) C 14 - C 15 2.10 1.06 0.060 + 32. BD ( 1) C 14 - C 15 /378. RY*( 1) C 13 0.44 2.30 0.040 + 32. BD ( 1) C 14 - C 15 /379. RY*( 2) C 13 0.60 2.02 0.044 + 32. BD ( 1) C 14 - C 15 /456. RY*( 1) C 16 0.40 2.21 0.038 + 32. BD ( 1) C 14 - C 15 /457. RY*( 2) C 16 0.54 2.02 0.042 + 32. BD ( 1) C 14 - C 15 /659. BD*( 1) C 13 - C 14 0.83 1.25 0.041 + 32. BD ( 1) C 14 - C 15 /660. BD*( 1) C 13 - H 27 1.35 1.11 0.049 + 32. BD ( 1) C 14 - C 15 /663. BD*( 1) C 14 - H 28 0.26 1.11 0.021 + 32. BD ( 1) C 14 - C 15 /664. BD*( 1) C 15 - C 16 0.75 1.25 0.039 + 32. BD ( 1) C 14 - C 15 /665. BD*( 1) C 15 - H 29 0.26 1.11 0.021 + 32. BD ( 1) C 14 - C 15 /668. BD*( 1) C 16 - H 30 1.35 1.11 0.049 + 33. BD ( 2) C 14 - C 15 /380. RY*( 3) C 13 0.26 0.94 0.022 + 33. BD ( 2) C 14 - C 15 /458. RY*( 3) C 16 0.58 0.75 0.029 + 33. BD ( 2) C 14 - C 15 /657. BD*( 2) C 12 - C 13 8.84 0.28 0.064 + 33. BD ( 2) C 14 - C 15 /667. BD*( 2) C 16 - C 17 10.99 0.28 0.070 + 34. BD ( 1) C 14 - H 28 /378. RY*( 1) C 13 1.10 2.11 0.061 + 34. BD ( 1) C 14 - H 28 /430. RY*( 1) C 15 0.83 2.05 0.052 + 34. BD ( 1) C 14 - H 28 /595. RY*( 1) H 27 0.28 1.20 0.023 + 34. BD ( 1) C 14 - H 28 /600. RY*( 1) H 28 0.29 1.63 0.028 + 34. BD ( 1) C 14 - H 28 /605. RY*( 1) H 29 0.26 1.44 0.025 + 34. BD ( 1) C 14 - H 28 /656. BD*( 1) C 12 - C 13 2.35 1.04 0.062 + 34. BD ( 1) C 14 - H 28 /664. BD*( 1) C 15 - C 16 2.04 1.06 0.059 + 35. BD ( 1) C 15 - C 16 /404. RY*( 1) C 14 0.40 2.21 0.038 + 35. BD ( 1) C 15 - C 16 /405. RY*( 2) C 14 0.54 2.03 0.042 + 35. BD ( 1) C 15 - C 16 /482. RY*( 1) C 17 0.44 2.30 0.040 + 35. BD ( 1) C 15 - C 16 /483. RY*( 2) C 17 0.61 2.06 0.045 + 35. BD ( 1) C 15 - C 16 /661. BD*( 1) C 14 - C 15 0.75 1.25 0.039 + 35. BD ( 1) C 15 - C 16 /663. BD*( 1) C 14 - H 28 1.35 1.11 0.049 + 35. BD ( 1) C 15 - C 16 /665. BD*( 1) C 15 - H 29 0.26 1.11 0.021 + 35. BD ( 1) C 15 - C 16 /666. BD*( 1) C 16 - C 17 0.83 1.25 0.041 + 35. BD ( 1) C 15 - C 16 /668. BD*( 1) C 16 - H 30 0.26 1.11 0.021 + 35. BD ( 1) C 15 - C 16 /669. BD*( 1) C 17 - H 31 1.35 1.11 0.049 + 36. BD ( 1) C 15 - H 29 /404. RY*( 1) C 14 0.98 2.02 0.056 + 36. BD ( 1) C 15 - H 29 /456. RY*( 1) C 16 0.98 2.02 0.056 + 36. BD ( 1) C 15 - H 29 /605. RY*( 1) H 29 0.28 1.44 0.025 + 36. BD ( 1) C 15 - H 29 /659. BD*( 1) C 13 - C 14 2.09 1.07 0.060 + 36. BD ( 1) C 15 - H 29 /666. BD*( 1) C 16 - C 17 2.09 1.07 0.060 + 37. BD ( 1) C 16 - C 17 /352. RY*( 1) C 12 0.69 2.08 0.048 + 37. BD ( 1) C 16 - C 17 /430. RY*( 1) C 15 0.41 2.24 0.038 + 37. BD ( 1) C 16 - C 17 /431. RY*( 2) C 15 0.37 2.32 0.037 + 37. BD ( 1) C 16 - C 17 /654. BD*( 1) C 11 - C 12 1.99 1.15 0.061 + 37. BD ( 1) C 16 - C 17 /658. BD*( 1) C 12 - C 17 0.96 1.23 0.043 + 37. BD ( 1) C 16 - C 17 /664. BD*( 1) C 15 - C 16 0.81 1.25 0.040 + 37. BD ( 1) C 16 - C 17 /665. BD*( 1) C 15 - H 29 1.32 1.12 0.048 + 37. BD ( 1) C 16 - C 17 /668. BD*( 1) C 16 - H 30 0.26 1.12 0.022 + 37. BD ( 1) C 16 - C 17 /669. BD*( 1) C 17 - H 31 0.27 1.11 0.022 + 38. BD ( 2) C 16 - C 17 /358. RY*( 7) C 12 0.25 2.95 0.038 + 38. BD ( 2) C 16 - C 17 /432. RY*( 3) C 15 0.61 0.70 0.029 + 38. BD ( 2) C 16 - C 17 /657. BD*( 2) C 12 - C 13 10.64 0.28 0.070 + 38. BD ( 2) C 16 - C 17 /662. BD*( 2) C 14 - C 15 8.98 0.28 0.063 + 39. BD ( 1) C 16 - H 30 /430. RY*( 1) C 15 0.83 2.05 0.052 + 39. BD ( 1) C 16 - H 30 /482. RY*( 1) C 17 1.10 2.11 0.061 + 39. BD ( 1) C 16 - H 30 /605. RY*( 1) H 29 0.26 1.44 0.025 + 39. BD ( 1) C 16 - H 30 /610. RY*( 1) H 30 0.29 1.63 0.028 + 39. BD ( 1) C 16 - H 30 /615. RY*( 1) H 31 0.28 1.19 0.023 + 39. BD ( 1) C 16 - H 30 /658. BD*( 1) C 12 - C 17 2.35 1.04 0.062 + 39. BD ( 1) C 16 - H 30 /661. BD*( 1) C 14 - C 15 2.04 1.06 0.059 + 40. BD ( 1) C 17 - H 31 /352. RY*( 1) C 12 0.92 1.89 0.053 + 40. BD ( 1) C 17 - H 31 /456. RY*( 1) C 16 0.56 2.02 0.043 + 40. BD ( 1) C 17 - H 31 /656. BD*( 1) C 12 - C 13 2.50 1.05 0.065 + 40. BD ( 1) C 17 - H 31 /664. BD*( 1) C 15 - C 16 2.10 1.06 0.060 + 41. BD ( 1) C 18 - C 19 /248. RY*( 1) C 8 0.38 1.94 0.035 + 41. BD ( 1) C 18 - C 19 /249. RY*( 2) C 8 0.32 2.29 0.034 + 41. BD ( 1) C 18 - C 19 /326. RY*( 1) C 11 0.56 2.14 0.044 + 41. BD ( 1) C 18 - C 19 /631. BD*( 1) C 1 - C 8 1.72 1.26 0.059 + 41. BD ( 1) C 18 - C 19 /648. BD*( 1) C 8 - C 19 0.70 1.21 0.037 + 41. BD ( 1) C 18 - C 19 /654. BD*( 1) C 11 - C 12 1.87 1.16 0.059 + 41. BD ( 1) C 18 - C 19 /655. BD*( 1) C 11 - C 18 1.01 1.24 0.045 + 41. BD ( 1) C 18 - C 19 /672. BD*( 1) C 18 - H 32 0.30 1.13 0.023 + 41. BD ( 1) C 18 - C 19 /673. BD*( 1) C 19 - H 33 0.28 1.12 0.022 + 42. BD ( 2) C 18 - C 19 /647. BD*( 2) C 8 - C 9 11.10 0.27 0.075 + 42. BD ( 2) C 18 - C 19 /652. BD*( 2) C 10 - C 11 5.48 0.28 0.052 + 43. BD ( 1) C 18 - H 32 /326. RY*( 1) C 11 1.27 1.93 0.063 + 43. BD ( 1) C 18 - H 32 /329. RY*( 4) C 11 0.55 3.21 0.054 + 43. BD ( 1) C 18 - H 32 /534. RY*( 1) C 19 0.93 2.00 0.055 + 43. BD ( 1) C 18 - H 32 /537. RY*( 4) C 19 0.39 2.21 0.037 + 43. BD ( 1) C 18 - H 32 /625. RY*( 1) H 33 0.28 1.95 0.030 + 43. BD ( 1) C 18 - H 32 /648. BD*( 1) C 8 - C 19 2.37 1.01 0.062 + 43. BD ( 1) C 18 - H 32 /651. BD*( 1) C 10 - C 11 2.51 1.03 0.064 + 44. BD ( 1) C 19 - H 33 /248. RY*( 1) C 8 0.53 1.74 0.039 + 44. BD ( 1) C 19 - H 33 /249. RY*( 2) C 8 0.53 2.09 0.042 + 44. BD ( 1) C 19 - H 33 /250. RY*( 3) C 8 0.60 2.37 0.048 + 44. BD ( 1) C 19 - H 33 /508. RY*( 1) C 18 1.12 2.06 0.061 + 44. BD ( 1) C 19 - H 33 /646. BD*( 1) C 8 - C 9 2.36 1.01 0.062 + 44. BD ( 1) C 19 - H 33 /655. BD*( 1) C 11 - C 18 2.49 1.04 0.064 + 45. CR ( 1) C 1 / 92. RY*( 1) C 2 0.88 11.31 0.126 + 45. CR ( 1) C 1 /248. RY*( 1) C 8 0.89 11.29 0.127 + 45. CR ( 1) C 1 /632. BD*( 1) C 2 - C 3 0.42 10.55 0.085 + 45. CR ( 1) C 1 /634. BD*( 1) C 2 - C 7 0.35 10.56 0.077 + 45. CR ( 1) C 1 /646. BD*( 1) C 8 - C 9 0.44 10.55 0.087 + 45. CR ( 1) C 1 /648. BD*( 1) C 8 - C 19 0.36 10.56 0.078 + 46. CR ( 1) C 2 / 68. RY*( 3) C 1 0.46 10.95 0.090 + 46. CR ( 1) C 2 /119. RY*( 2) C 3 0.56 11.28 0.100 + 46. CR ( 1) C 2 /223. RY*( 2) C 7 0.53 11.02 0.096 + 46. CR ( 1) C 2 /631. BD*( 1) C 1 - C 8 0.69 10.58 0.108 + 46. CR ( 1) C 2 /635. BD*( 1) C 3 - C 4 0.25 10.59 0.065 + 47. CR ( 1) C 3 / 93. RY*( 2) C 2 0.50 11.55 0.096 + 47. CR ( 1) C 3 /145. RY*( 2) C 4 0.87 11.31 0.125 + 47. CR ( 1) C 3 /630. BD*( 1) C 1 - C 2 0.36 10.56 0.078 + 47. CR ( 1) C 3 /634. BD*( 1) C 2 - C 7 0.26 10.52 0.067 + 47. CR ( 1) C 3 /637. BD*( 1) C 4 - C 5 0.30 10.56 0.071 + 48. CR ( 1) C 4 /121. RY*( 4) C 3 0.27 11.66 0.071 + 48. CR ( 1) C 4 /122. RY*( 5) C 3 0.31 11.49 0.075 + 48. CR ( 1) C 4 /172. RY*( 3) C 5 0.44 11.61 0.091 + 48. CR ( 1) C 4 /173. RY*( 4) C 5 0.28 11.28 0.071 + 48. CR ( 1) C 4 /566. RY*( 2) H 21 0.26 11.69 0.069 + 48. CR ( 1) C 4 /632. BD*( 1) C 2 - C 3 0.27 10.51 0.068 + 49. CR ( 1) C 5 /145. RY*( 2) C 4 0.47 11.31 0.092 + 49. CR ( 1) C 5 /197. RY*( 2) C 6 0.45 11.53 0.091 + 49. CR ( 1) C 5 /571. RY*( 2) H 22 0.29 11.81 0.073 + 49. CR ( 1) C 5 /635. BD*( 1) C 3 - C 4 0.28 10.58 0.069 + 49. CR ( 1) C 5 /642. BD*( 1) C 6 - C 7 0.27 10.58 0.068 + 50. CR ( 1) C 6 /172. RY*( 3) C 5 0.43 11.61 0.089 + 50. CR ( 1) C 6 /174. RY*( 5) C 5 0.34 11.36 0.078 + 50. CR ( 1) C 6 /222. RY*( 1) C 7 0.31 11.49 0.076 + 50. CR ( 1) C 6 /223. RY*( 2) C 7 0.33 11.00 0.076 + 50. CR ( 1) C 6 /576. RY*( 2) H 23 0.25 11.65 0.069 + 50. CR ( 1) C 6 /634. BD*( 1) C 2 - C 7 0.28 10.52 0.070 + 51. CR ( 1) C 7 / 94. RY*( 3) C 2 0.62 11.85 0.108 + 51. CR ( 1) C 7 /197. RY*( 2) C 6 0.55 11.53 0.100 + 51. CR ( 1) C 7 /199. RY*( 4) C 6 0.31 11.52 0.075 + 51. CR ( 1) C 7 /630. BD*( 1) C 1 - C 2 0.47 10.56 0.089 + 51. CR ( 1) C 7 /632. BD*( 1) C 2 - C 3 0.27 10.52 0.068 + 51. CR ( 1) C 7 /640. BD*( 1) C 5 - C 6 0.30 10.56 0.071 + 52. CR ( 1) C 8 / 68. RY*( 3) C 1 0.47 10.95 0.091 + 52. CR ( 1) C 8 /275. RY*( 2) C 9 0.53 11.33 0.097 + 52. CR ( 1) C 8 /535. RY*( 2) C 19 0.59 11.15 0.103 + 52. CR ( 1) C 8 /630. BD*( 1) C 1 - C 2 0.69 10.57 0.108 + 52. CR ( 1) C 8 /649. BD*( 1) C 9 - C 10 0.26 10.60 0.066 + 53. CR ( 1) C 9 /249. RY*( 2) C 8 0.52 11.60 0.098 + 53. CR ( 1) C 9 /301. RY*( 2) C 10 0.94 11.27 0.130 + 53. CR ( 1) C 9 /631. BD*( 1) C 1 - C 8 0.36 10.57 0.078 + 53. CR ( 1) C 9 /651. BD*( 1) C 10 - C 11 0.35 10.55 0.077 + 54. CR ( 1) C 10 /277. RY*( 4) C 9 0.70 11.33 0.112 + 54. CR ( 1) C 10 /327. RY*( 2) C 11 0.47 11.17 0.092 + 54. CR ( 1) C 10 /328. RY*( 3) C 11 0.27 10.93 0.069 + 54. CR ( 1) C 10 /591. RY*( 2) H 26 0.25 12.33 0.070 + 54. CR ( 1) C 10 /646. BD*( 1) C 8 - C 9 0.29 10.51 0.070 + 54. CR ( 1) C 10 /654. BD*( 1) C 11 - C 12 0.40 10.47 0.082 + 54. CR ( 1) C 10 /655. BD*( 1) C 11 - C 18 0.27 10.54 0.067 + 55. CR ( 1) C 11 /301. RY*( 2) C 10 0.33 11.28 0.077 + 55. CR ( 1) C 11 /352. RY*( 1) C 12 0.50 11.40 0.096 + 55. CR ( 1) C 11 /509. RY*( 2) C 18 0.40 11.38 0.086 + 55. CR ( 1) C 11 /649. BD*( 1) C 9 - C 10 0.28 10.60 0.069 + 55. CR ( 1) C 11 /656. BD*( 1) C 12 - C 13 0.28 10.56 0.069 + 55. CR ( 1) C 11 /658. BD*( 1) C 12 - C 17 0.28 10.56 0.069 + 55. CR ( 1) C 11 /670. BD*( 1) C 18 - C 19 0.27 10.60 0.068 + 56. CR ( 1) C 12 /326. RY*( 1) C 11 0.47 11.45 0.093 + 56. CR ( 1) C 12 /379. RY*( 2) C 13 0.44 11.34 0.089 + 56. CR ( 1) C 12 /483. RY*( 2) C 17 0.44 11.39 0.089 + 56. CR ( 1) C 12 /651. BD*( 1) C 10 - C 11 0.28 10.55 0.069 + 56. CR ( 1) C 12 /655. BD*( 1) C 11 - C 18 0.28 10.55 0.069 + 56. CR ( 1) C 12 /659. BD*( 1) C 13 - C 14 0.26 10.58 0.067 + 56. CR ( 1) C 12 /666. BD*( 1) C 16 - C 17 0.26 10.58 0.067 + 57. CR ( 1) C 13 /352. RY*( 1) C 12 0.27 11.39 0.070 + 57. CR ( 1) C 13 /353. RY*( 2) C 12 0.55 11.21 0.099 + 57. CR ( 1) C 13 /405. RY*( 2) C 14 0.77 11.34 0.118 + 57. CR ( 1) C 13 /596. RY*( 2) H 27 0.25 12.31 0.070 + 57. CR ( 1) C 13 /654. BD*( 1) C 11 - C 12 0.42 10.47 0.084 + 57. CR ( 1) C 13 /658. BD*( 1) C 12 - C 17 0.29 10.55 0.070 + 57. CR ( 1) C 13 /661. BD*( 1) C 14 - C 15 0.28 10.56 0.069 + 58. CR ( 1) C 14 /379. RY*( 2) C 13 0.54 11.33 0.099 + 58. CR ( 1) C 14 /431. RY*( 2) C 15 0.44 11.64 0.091 + 58. CR ( 1) C 14 /601. RY*( 2) H 28 0.27 11.74 0.071 + 58. CR ( 1) C 14 /656. BD*( 1) C 12 - C 13 0.31 10.55 0.073 + 58. CR ( 1) C 14 /664. BD*( 1) C 15 - C 16 0.25 10.56 0.065 + 59. CR ( 1) C 15 /405. RY*( 2) C 14 0.51 11.34 0.096 + 59. CR ( 1) C 15 /457. RY*( 2) C 16 0.51 11.34 0.096 + 59. CR ( 1) C 15 /606. RY*( 2) H 29 0.28 11.79 0.073 + 59. CR ( 1) C 15 /659. BD*( 1) C 13 - C 14 0.28 10.57 0.068 + 59. CR ( 1) C 15 /666. BD*( 1) C 16 - C 17 0.28 10.57 0.068 + 60. CR ( 1) C 16 /431. RY*( 2) C 15 0.44 11.64 0.091 + 60. CR ( 1) C 16 /433. RY*( 4) C 15 0.32 11.43 0.076 + 60. CR ( 1) C 16 /483. RY*( 2) C 17 0.55 11.38 0.100 + 60. CR ( 1) C 16 /611. RY*( 2) H 30 0.27 11.74 0.072 + 60. CR ( 1) C 16 /658. BD*( 1) C 12 - C 17 0.31 10.55 0.073 + 60. CR ( 1) C 16 /661. BD*( 1) C 14 - C 15 0.25 10.56 0.065 + 61. CR ( 1) C 17 /352. RY*( 1) C 12 0.27 11.39 0.070 + 61. CR ( 1) C 17 /353. RY*( 2) C 12 0.55 11.21 0.099 + 61. CR ( 1) C 17 /457. RY*( 2) C 16 0.77 11.34 0.118 + 61. CR ( 1) C 17 /654. BD*( 1) C 11 - C 12 0.41 10.47 0.084 + 61. CR ( 1) C 17 /656. BD*( 1) C 12 - C 13 0.29 10.55 0.070 + 61. CR ( 1) C 17 /664. BD*( 1) C 15 - C 16 0.28 10.56 0.069 + 62. CR ( 1) C 18 /326. RY*( 1) C 11 0.26 11.44 0.069 + 62. CR ( 1) C 18 /327. RY*( 2) C 11 0.44 11.17 0.089 + 62. CR ( 1) C 18 /328. RY*( 3) C 11 0.25 10.93 0.066 + 62. CR ( 1) C 18 /534. RY*( 1) C 19 0.31 11.50 0.076 + 62. CR ( 1) C 18 /535. RY*( 2) C 19 0.49 11.13 0.094 + 62. CR ( 1) C 18 /648. BD*( 1) C 8 - C 19 0.30 10.51 0.072 + 62. CR ( 1) C 18 /651. BD*( 1) C 10 - C 11 0.27 10.54 0.067 + 62. CR ( 1) C 18 /654. BD*( 1) C 11 - C 12 0.40 10.47 0.083 + 63. CR ( 1) C 19 /250. RY*( 3) C 8 0.63 11.88 0.109 + 63. CR ( 1) C 19 /509. RY*( 2) C 18 0.62 11.37 0.106 + 63. CR ( 1) C 19 /631. BD*( 1) C 1 - C 8 0.47 10.57 0.090 + 63. CR ( 1) C 19 /655. BD*( 1) C 11 - C 18 0.35 10.54 0.077 + 64. LP ( 1) C 1 / 92. RY*( 1) C 2 0.59 1.51 0.040 + 64. LP ( 1) C 1 / 93. RY*( 2) C 2 0.67 1.78 0.046 + 64. LP ( 1) C 1 /248. RY*( 1) C 8 0.71 1.49 0.043 + 64. LP ( 1) C 1 /249. RY*( 2) C 8 0.62 1.83 0.045 + 64. LP ( 1) C 1 /632. BD*( 1) C 2 - C 3 7.01 0.75 0.095 + 64. LP ( 1) C 1 /633. BD*( 2) C 2 - C 3 3.86 0.27 0.044 + 64. LP ( 1) C 1 /634. BD*( 1) C 2 - C 7 1.20 0.75 0.039 + 64. LP ( 1) C 1 /642. BD*( 1) C 6 - C 7 0.27 0.81 0.019 + 64. LP ( 1) C 1 /646. BD*( 1) C 8 - C 9 7.49 0.75 0.098 + 64. LP ( 1) C 1 /647. BD*( 2) C 8 - C 9 3.07 0.27 0.040 + 64. LP ( 1) C 1 /648. BD*( 1) C 8 - C 19 1.34 0.75 0.042 + 64. LP ( 1) C 1 /670. BD*( 1) C 18 - C 19 0.27 0.82 0.020 + 65. LP ( 2) C 1 / 67. RY*( 2) C 1 0.56 0.82 0.032 + 65. LP ( 2) C 1 / 95. RY*( 4) C 2 0.94 1.60 0.058 + 65. LP ( 2) C 1 /251. RY*( 4) C 8 1.00 1.50 0.058 + 65. LP ( 2) C 1 /632. BD*( 1) C 2 - C 3 1.27 0.65 0.042 + 65. LP ( 2) C 1 /633. BD*( 2) C 2 - C 3 39.43 0.17 0.104 + 65. LP ( 2) C 1 /634. BD*( 1) C 2 - C 7 1.16 0.65 0.040 + 65. LP ( 2) C 1 /646. BD*( 1) C 8 - C 9 1.03 0.64 0.038 + 65. LP ( 2) C 1 /647. BD*( 2) C 8 - C 9 43.15 0.17 0.109 + 65. LP ( 2) C 1 /648. BD*( 1) C 8 - C 19 0.97 0.65 0.037 + 633. BD*( 2) C 2 - C 3 / 98. RY*( 7) C 2 0.32 1.31 0.052 + 633. BD*( 2) C 2 - C 3 /120. RY*( 3) C 3 0.86 0.68 0.062 + 638. BD*( 2) C 4 - C 5 /147. RY*( 4) C 4 0.88 0.80 0.074 + 638. BD*( 2) C 4 - C 5 /171. RY*( 2) C 5 1.13 0.43 0.062 + 643. BD*( 2) C 6 - C 7 /198. RY*( 3) C 6 0.80 0.52 0.064 + 643. BD*( 2) C 6 - C 7 /224. RY*( 3) C 7 0.33 0.72 0.048 + 647. BD*( 2) C 8 - C 9 /276. RY*( 3) C 9 1.00 0.64 0.064 + 647. BD*( 2) C 8 - C 9 /536. RY*( 3) C 19 0.33 0.59 0.035 + 647. BD*( 2) C 8 - C 9 /671. BD*( 2) C 18 - C 19 127.11 0.01 0.074 + 652. BD*( 2) C 10 - C 11 /302. RY*( 3) C 10 0.99 1.06 0.088 + 652. BD*( 2) C 10 - C 11 /328. RY*( 3) C 11 0.27 0.89 0.042 + 652. BD*( 2) C 10 - C 11 /658. BD*( 1) C 12 - C 17 0.27 0.51 0.031 + 657. BD*( 2) C 12 - C 13 /380. RY*( 3) C 13 0.85 0.66 0.069 + 657. BD*( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.31 0.49 0.035 + 662. BD*( 2) C 14 - C 15 /406. RY*( 3) C 14 1.13 0.49 0.071 + 662. BD*( 2) C 14 - C 15 /432. RY*( 3) C 15 1.19 0.43 0.068 + 667. BD*( 2) C 16 - C 17 /458. RY*( 3) C 16 1.12 0.48 0.072 + 667. BD*( 2) C 16 - C 17 /484. RY*( 3) C 17 0.51 0.61 0.055 + 671. BD*( 2) C 18 - C 19 /513. RY*( 6) C 18 0.31 1.65 0.073 + 671. BD*( 2) C 18 - C 19 /536. RY*( 3) C 19 0.53 0.58 0.056 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (C19H14) + 1. BD ( 1) C 1 - C 2 0.98996 -0.72370 648(v),635(v),642(v),632(g) + 634(g),250(v),222(v),118(v) + 249(v) + 2. BD ( 1) C 1 - C 8 0.98993 -0.72766 634(v),649(v),646(g),648(g) + 670(v),94(v),274(v),534(v) + 93(v) + 3. BD ( 1) C 2 - C 3 0.98889 -0.68920 639(v),645(v),630(g),634(g) + 635(g),144(v),631(v),222(v) + 145(v),66(v) + 4. BD ( 2) C 2 - C 3 0.80494 -0.25180 638(v),643(v),224(v),67(v) + 633(g) + 5. BD ( 1) C 2 - C 7 0.98910 -0.69271 631(v),644(v),636(v),630(g) + 632(g),642(g),197(v),196(v) + 66(v),118(v) + 6. BD ( 1) C 3 - C 4 0.99211 -0.71733 630(v),641(v),637(g),632(g) + 92(v),170(v),172(v),94(v) + 639(g),636(g),97(v) + 7. BD ( 1) C 3 - H 20 0.98997 -0.52587 634(v),637(v),92(v),144(v) + 8. BD ( 1) C 4 - C 5 0.99164 -0.70623 636(v),644(v),635(g),640(g) + 196(v),119(v),121(v),118(v) + 197(v) + 9. BD ( 2) C 4 - C 5 0.85062 -0.25870 643(v),633(v),198(v),638(g) + 120(v) + 10. BD ( 1) C 4 - H 21 0.98869 -0.51971 632(v),640(v),118(v),170(v) + 565(g),560(r),570(r) + 11. BD ( 1) C 5 - C 6 0.99162 -0.70587 639(v),645(v),642(g),637(g) + 223(v),145(v),144(v),224(v) + 222(v) + 12. BD ( 1) C 5 - H 22 0.98918 -0.52361 635(v),642(v),144(v),196(v) + 570(g) + 13. BD ( 1) C 6 - C 7 0.99194 -0.71586 630(v),641(v),640(g),634(g) + 92(v),170(v),172(v),96(v) + 93(v),644(g),645(g) + 14. BD ( 2) C 6 - C 7 0.87472 -0.26200 633(v),638(v),171(v) + 15. BD ( 1) C 6 - H 23 0.98850 -0.51936 634(v),637(v),222(v),170(v) + 225(v) + 16. BD ( 1) C 7 - H 24 0.98849 -0.51949 632(v),640(v),196(v),92(v) + 94(v),93(v),575(r),580(g) + 17. BD ( 1) C 8 - C 9 0.98873 -0.68707 653(v),673(v),631(g),649(g) + 648(g),300(v),534(v),301(v) + 630(v),66(v) + 18. BD ( 2) C 8 - C 9 0.79724 -0.25047 652(v),671(v),304(v),536(v) + 647(g),67(v) + 19. BD ( 1) C 8 - C 19 0.98882 -0.69062 630(v),672(v),631(g),650(v) + 646(g),670(g),509(v),508(v) + 66(v),274(v) + 20. BD ( 1) C 9 - C 10 0.99150 -0.72001 654(v),631(v),651(g),646(g) + 326(v),248(v),250(v),653(g) + 650(g) + 21. BD ( 1) C 9 - H 25 0.98970 -0.52509 651(v),648(v),300(v),248(v) + 22. BD ( 1) C 10 - C 11 0.98769 -0.69581 672(v),650(v),656(v),649(g) + 655(g),353(v),654(g),508(v) + 275(v),274(v) + 23. BD ( 2) C 10 - C 11 0.83040 -0.25345 671(v),657(v),647(v),510(v) + 656(v),652(g),658(v),354(v) + 276(v) + 24. BD ( 1) C 10 - H 26 0.98876 -0.51983 655(v),646(v),326(v),274(v) + 25. BD ( 1) C 11 - C 12 0.98657 -0.65487 649(v),666(v),659(v),670(v) + 300(v),656(g),658(g),655(g) + 651(g),482(v),378(v),508(v) + 26. BD ( 1) C 11 - C 18 0.98767 -0.69570 653(v),673(v),658(v),670(g) + 651(g),535(v),353(v),654(g) + 657(v) + 27. BD ( 1) C 12 - C 13 0.98800 -0.69698 669(v),663(v),651(v),658(g) + 659(g),327(v),654(g),404(v) + 482(v),405(v) + 28. BD ( 2) C 12 - C 13 0.81679 -0.24974 662(v),667(v),652(v),484(v) + 406(v),651(v),655(v) + 29. BD ( 1) C 12 - C 17 0.98796 -0.69707 660(v),668(v),655(v),656(g) + 666(g),327(v),654(g),456(v) + 378(v),457(v) + 30. BD ( 1) C 13 - C 14 0.99103 -0.70816 654(v),665(v),656(g),661(g) + 352(v),430(v),431(v),660(g) + 663(g),355(v) + 31. BD ( 1) C 13 - H 27 0.98896 -0.52038 658(v),661(v),352(v),404(v) + 32. BD ( 1) C 14 - C 15 0.99146 -0.70569 668(v),660(v),659(g),664(g) + 379(v),457(v),378(v),456(v) + 665(g),663(g) + 33. BD ( 2) C 14 - C 15 0.83339 -0.25367 667(v),657(v),458(v),380(v) + 34. BD ( 1) C 14 - H 28 0.98870 -0.51869 656(v),664(v),378(v),430(v) + 600(g),595(r),605(r) + 35. BD ( 1) C 15 - C 16 0.99146 -0.70571 663(v),669(v),666(g),661(g) + 483(v),405(v),482(v),404(v) + 665(g),668(g) + 36. BD ( 1) C 15 - H 29 0.98897 -0.52026 666(v),659(v),404(v),456(v) + 605(g) + 37. BD ( 1) C 16 - C 17 0.99104 -0.70827 654(v),665(v),658(g),664(g) + 352(v),430(v),431(v),669(g) + 668(g) + 38. BD ( 2) C 16 - C 17 0.84074 -0.25472 657(v),662(v),432(v),358(v) + 39. BD ( 1) C 16 - H 30 0.98870 -0.51879 658(v),661(v),482(v),430(v) + 610(g),615(r),605(r) + 40. BD ( 1) C 17 - H 31 0.98896 -0.52059 656(v),664(v),352(v),456(v) + 41. BD ( 1) C 18 - C 19 0.99139 -0.71850 654(v),631(v),655(g),648(g) + 326(v),248(v),249(v),672(g) + 673(g) + 42. BD ( 2) C 18 - C 19 0.88116 -0.26292 647(v),652(v) + 43. BD ( 1) C 18 - H 32 0.98736 -0.51736 651(v),648(v),326(v),534(v) + 329(v),537(v),625(r) + 44. BD ( 1) C 19 - H 33 0.98818 -0.51883 655(v),646(v),508(v),250(v) + 248(v),249(v) + 45. CR ( 1) C 1 0.99959 -10.06201 248(v),92(v),646(v),632(v) + 648(v),634(v) + 46. CR ( 1) C 2 0.99952 -10.03855 631(v),119(v),223(v),68(v) + 635(v) + 47. CR ( 1) C 3 0.99957 -10.03018 145(v),93(v),630(v),637(v) + 634(v) + 48. CR ( 1) C 4 0.99960 -10.02361 172(v),122(v),173(v),632(v) + 121(v),566(v) + 49. CR ( 1) C 5 0.99960 -10.02699 145(v),197(v),571(v),635(v) + 642(v) + 50. CR ( 1) C 6 0.99960 -10.02290 172(v),174(v),223(v),222(v) + 634(v),576(v) + 51. CR ( 1) C 7 0.99958 -10.02753 94(v),197(v),630(v),199(v) + 640(v),632(v) + 52. CR ( 1) C 8 0.99952 -10.03750 630(v),535(v),275(v),68(v) + 649(v) + 53. CR ( 1) C 9 0.99957 -10.02981 301(v),249(v),631(v),651(v) + 648(v) + 54. CR ( 1) C 10 0.99955 -10.02187 277(v),327(v),654(v),646(v) + 655(v),328(v),591(v) + 55. CR ( 1) C 11 0.99954 -10.03297 352(v),509(v),301(v),656(v) + 658(v),649(v),670(v) + 56. CR ( 1) C 12 0.99953 -10.02915 326(v),379(v),483(v),655(v) + 651(v),666(v),659(v) + 57. CR ( 1) C 13 0.99955 -10.02130 405(v),353(v),654(v),658(v) + 661(v),352(v),596(v) + 58. CR ( 1) C 14 0.99960 -10.02183 379(v),431(v),656(v),601(v) + 664(v) + 59. CR ( 1) C 15 0.99959 -10.02188 405(v),457(v),606(v),666(v) + 659(v) + 60. CR ( 1) C 16 0.99960 -10.02188 483(v),431(v),433(v),658(v) + 611(v),661(v) + 61. CR ( 1) C 17 0.99955 -10.02142 457(v),353(v),654(v),656(v) + 664(v),352(v) + 62. CR ( 1) C 18 0.99955 -10.02100 535(v),327(v),654(v),534(v) + 648(v),651(v),326(v),328(v) + 63. CR ( 1) C 19 0.99958 -10.02715 250(v),509(v),631(v),655(v) + 646(v) + 64. LP ( 1) C 1 0.91022 -0.26012 646(v),632(v),633(v),647(v) + 648(v),634(v),248(v),93(v) + 249(v),92(v),670(r),642(r) + 65. LP ( 2) C 1 0.72037 -0.15534 647(v),633(v),632(v),634(v) + 251(v),646(v),648(v),95(v) + 67(g) + 66. RY*( 1) C 1 0.00342 0.69339 + 67. RY*( 2) C 1 0.00196 0.66453 + 68. RY*( 3) C 1 0.00090 0.91536 + 69. RY*( 4) C 1 0.00034 2.47088 + 70. RY*( 5) C 1 0.00014 2.68457 + 71. RY*( 6) C 1 0.00011 1.85329 + 72. RY*( 7) C 1 0.00006 1.95266 + 73. RY*( 8) C 1 0.00006 2.35309 + 74. RY*( 9) C 1 0.00003 2.24147 + 75. RY*( 10) C 1 0.00003 2.45282 + 76. RY*( 11) C 1 0.00001 3.19707 + 77. RY*( 12) C 1 0.00001 2.83533 + 78. RY*( 13) C 1 0.00000 2.88819 + 79. RY*( 14) C 1 0.00000 3.12050 + 80. RY*( 15) C 1 0.00000 21.00933 + 81. RY*( 16) C 1 0.00000 3.26590 + 82. RY*( 17) C 1 0.00001 3.44245 + 83. RY*( 18) C 1 0.00001 3.34031 + 84. RY*( 19) C 1 0.00001 2.43395 + 85. RY*( 20) C 1 0.00000 3.18245 + 86. RY*( 21) C 1 0.00001 3.69969 + 87. RY*( 22) C 1 0.00000 2.94625 + 88. RY*( 23) C 1 0.00000 3.17803 + 89. RY*( 24) C 1 0.00001 3.29100 + 90. RY*( 25) C 1 0.00001 3.93169 + 91. RY*( 26) C 1 0.00001 3.63457 + 92. RY*( 1) C 2 0.00414 1.25115 + 93. RY*( 2) C 2 0.00171 1.52070 + 94. RY*( 3) C 2 0.00147 1.82375 + 95. RY*( 4) C 2 0.00105 1.44403 + 96. RY*( 5) C 2 0.00057 2.08666 + 97. RY*( 6) C 2 0.00050 1.50177 + 98. RY*( 7) C 2 0.00037 1.32129 + 99. RY*( 8) C 2 0.00023 3.10548 + 100. RY*( 9) C 2 0.00013 1.63831 + 101. RY*( 10) C 2 0.00008 2.44735 + 102. RY*( 11) C 2 0.00007 2.14135 + 103. RY*( 12) C 2 0.00004 2.26329 + 104. RY*( 13) C 2 0.00005 2.21866 + 105. RY*( 14) C 2 0.00002 2.39890 + 106. RY*( 15) C 2 0.00002 2.79746 + 107. RY*( 16) C 2 0.00001 1.74403 + 108. RY*( 17) C 2 0.00000 3.16597 + 109. RY*( 18) C 2 0.00001 1.48878 + 110. RY*( 19) C 2 0.00000 21.22589 + 111. RY*( 20) C 2 0.00000 3.48910 + 112. RY*( 21) C 2 0.00000 3.51649 + 113. RY*( 22) C 2 0.00000 3.49684 + 114. RY*( 23) C 2 0.00000 3.51509 + 115. RY*( 24) C 2 0.00000 3.61564 + 116. RY*( 25) C 2 0.00000 3.83568 + 117. RY*( 26) C 2 0.00000 4.08654 + 118. RY*( 1) C 3 0.00235 1.58795 + 119. RY*( 2) C 3 0.00127 1.24233 + 120. RY*( 3) C 3 0.00100 0.69012 + 121. RY*( 4) C 3 0.00077 1.63458 + 122. RY*( 5) C 3 0.00028 1.46613 + 123. RY*( 6) C 3 0.00026 1.69162 + 124. RY*( 7) C 3 0.00017 2.84806 + 125. RY*( 8) C 3 0.00017 1.24762 + 126. RY*( 9) C 3 0.00009 1.43437 + 127. RY*( 10) C 3 0.00005 2.48362 + 128. RY*( 11) C 3 0.00003 3.31729 + 129. RY*( 12) C 3 0.00001 2.20445 + 130. RY*( 13) C 3 0.00001 2.07829 + 131. RY*( 14) C 3 0.00000 1.45677 + 132. RY*( 15) C 3 0.00000 2.98119 + 133. RY*( 16) C 3 0.00001 1.92932 + 134. RY*( 17) C 3 0.00001 3.61060 + 135. RY*( 18) C 3 0.00001 3.16577 + 136. RY*( 19) C 3 0.00000 3.20531 + 137. RY*( 20) C 3 0.00000 3.39687 + 138. RY*( 21) C 3 0.00000 3.17983 + 139. RY*( 22) C 3 0.00000 3.36774 + 140. RY*( 23) C 3 0.00000 3.50859 + 141. RY*( 24) C 3 0.00000 3.39319 + 142. RY*( 25) C 3 0.00000 21.31076 + 143. RY*( 26) C 3 0.00001 3.91875 + 144. RY*( 1) C 4 0.00263 1.48602 + 145. RY*( 2) C 4 0.00105 1.28344 + 146. RY*( 3) C 4 0.00050 1.06895 + 147. RY*( 4) C 4 0.00046 0.81017 + 148. RY*( 5) C 4 0.00025 1.99386 + 149. RY*( 6) C 4 0.00026 2.60044 + 150. RY*( 7) C 4 0.00008 1.73429 + 151. RY*( 8) C 4 0.00004 1.74748 + 152. RY*( 9) C 4 0.00003 2.55281 + 153. RY*( 10) C 4 0.00002 1.91298 + 154. RY*( 11) C 4 0.00002 2.01556 + 155. RY*( 12) C 4 0.00000 1.57377 + 156. RY*( 13) C 4 0.00000 1.63770 + 157. RY*( 14) C 4 0.00001 1.80251 + 158. RY*( 15) C 4 0.00000 3.09523 + 159. RY*( 16) C 4 0.00000 21.21632 + 160. RY*( 17) C 4 0.00001 3.08459 + 161. RY*( 18) C 4 0.00000 1.96418 + 162. RY*( 19) C 4 0.00000 3.09557 + 163. RY*( 20) C 4 0.00000 3.40237 + 164. RY*( 21) C 4 0.00000 3.65241 + 165. RY*( 22) C 4 0.00000 3.29721 + 166. RY*( 23) C 4 0.00000 3.51396 + 167. RY*( 24) C 4 0.00000 3.57585 + 168. RY*( 25) C 4 0.00000 3.73764 + 169. RY*( 26) C 4 0.00000 3.91628 + 170. RY*( 1) C 5 0.00266 1.52619 + 171. RY*( 2) C 5 0.00134 0.44581 + 172. RY*( 3) C 5 0.00114 1.58806 + 173. RY*( 4) C 5 0.00036 1.25158 + 174. RY*( 5) C 5 0.00033 1.34063 + 175. RY*( 6) C 5 0.00015 3.25270 + 176. RY*( 7) C 5 0.00010 1.76510 + 177. RY*( 8) C 5 0.00003 3.03298 + 178. RY*( 9) C 5 0.00003 2.16932 + 179. RY*( 10) C 5 0.00001 1.82139 + 180. RY*( 11) C 5 0.00000 2.15700 + 181. RY*( 12) C 5 0.00000 1.20000 + 182. RY*( 13) C 5 0.00000 3.10831 + 183. RY*( 14) C 5 0.00000 1.78291 + 184. RY*( 15) C 5 0.00000 2.86182 + 185. RY*( 16) C 5 0.00001 1.90462 + 186. RY*( 17) C 5 0.00000 1.57534 + 187. RY*( 18) C 5 0.00000 2.42753 + 188. RY*( 19) C 5 0.00000 21.37511 + 189. RY*( 20) C 5 0.00000 3.37287 + 190. RY*( 21) C 5 0.00000 3.38569 + 191. RY*( 22) C 5 0.00000 3.45009 + 192. RY*( 23) C 5 0.00000 3.53859 + 193. RY*( 24) C 5 0.00000 3.53706 + 194. RY*( 25) C 5 0.00001 3.80264 + 195. RY*( 26) C 5 0.00000 3.84303 + 196. RY*( 1) C 6 0.00270 1.54541 + 197. RY*( 2) C 6 0.00113 1.50430 + 198. RY*( 3) C 6 0.00044 0.54315 + 199. RY*( 4) C 6 0.00042 1.48970 + 200. RY*( 5) C 6 0.00035 1.22031 + 201. RY*( 6) C 6 0.00026 2.87614 + 202. RY*( 7) C 6 0.00009 1.83761 + 203. RY*( 8) C 6 0.00005 1.63553 + 204. RY*( 9) C 6 0.00003 1.43796 + 205. RY*( 10) C 6 0.00003 2.12076 + 206. RY*( 11) C 6 0.00001 3.18854 + 207. RY*( 12) C 6 0.00002 2.95797 + 208. RY*( 13) C 6 0.00000 3.09425 + 209. RY*( 14) C 6 0.00001 2.29055 + 210. RY*( 15) C 6 0.00000 1.86622 + 211. RY*( 16) C 6 0.00000 1.59157 + 212. RY*( 17) C 6 0.00000 20.99802 + 213. RY*( 18) C 6 0.00000 1.25104 + 214. RY*( 19) C 6 0.00000 3.29273 + 215. RY*( 20) C 6 0.00000 3.39603 + 216. RY*( 21) C 6 0.00000 3.40402 + 217. RY*( 22) C 6 0.00000 3.48409 + 218. RY*( 23) C 6 0.00000 3.57896 + 219. RY*( 24) C 6 0.00000 3.35343 + 220. RY*( 25) C 6 0.00000 3.76124 + 221. RY*( 26) C 6 0.00000 3.98209 + 222. RY*( 1) C 7 0.00270 1.46470 + 223. RY*( 2) C 7 0.00125 0.97986 + 224. RY*( 3) C 7 0.00103 0.74295 + 225. RY*( 4) C 7 0.00053 1.52519 + 226. RY*( 5) C 7 0.00031 1.61055 + 227. RY*( 6) C 7 0.00020 1.84972 + 228. RY*( 7) C 7 0.00016 2.92448 + 229. RY*( 8) C 7 0.00014 1.29990 + 230. RY*( 9) C 7 0.00005 1.97622 + 231. RY*( 10) C 7 0.00003 2.57180 + 232. RY*( 11) C 7 0.00001 3.32204 + 233. RY*( 12) C 7 0.00001 1.75000 + 234. RY*( 13) C 7 0.00001 2.34970 + 235. RY*( 14) C 7 0.00001 2.82737 + 236. RY*( 15) C 7 0.00000 3.31041 + 237. RY*( 16) C 7 0.00000 1.71651 + 238. RY*( 17) C 7 0.00000 20.97474 + 239. RY*( 18) C 7 0.00000 1.75211 + 240. RY*( 19) C 7 0.00000 2.89947 + 241. RY*( 20) C 7 0.00000 3.36734 + 242. RY*( 21) C 7 0.00000 3.52323 + 243. RY*( 22) C 7 0.00000 3.19855 + 244. RY*( 23) C 7 0.00000 3.44663 + 245. RY*( 24) C 7 0.00000 3.49789 + 246. RY*( 25) C 7 0.00001 3.73379 + 247. RY*( 26) C 7 0.00001 4.10681 + 248. RY*( 1) C 8 0.00398 1.22512 + 249. RY*( 2) C 8 0.00173 1.56999 + 250. RY*( 3) C 8 0.00153 1.85576 + 251. RY*( 4) C 8 0.00110 1.34417 + 252. RY*( 5) C 8 0.00051 2.07720 + 253. RY*( 6) C 8 0.00045 1.53833 + 254. RY*( 7) C 8 0.00039 1.42737 + 255. RY*( 8) C 8 0.00022 3.08999 + 256. RY*( 9) C 8 0.00012 1.84744 + 257. RY*( 10) C 8 0.00010 2.03678 + 258. RY*( 11) C 8 0.00006 2.09402 + 259. RY*( 12) C 8 0.00004 1.70122 + 260. RY*( 13) C 8 0.00003 2.63329 + 261. RY*( 14) C 8 0.00002 2.18035 + 262. RY*( 15) C 8 0.00001 3.32494 + 263. RY*( 16) C 8 0.00001 1.98630 + 264. RY*( 17) C 8 0.00000 21.30237 + 265. RY*( 18) C 8 0.00001 1.84980 + 266. RY*( 19) C 8 0.00001 2.57761 + 267. RY*( 20) C 8 0.00000 3.56661 + 268. RY*( 21) C 8 0.00000 3.64826 + 269. RY*( 22) C 8 0.00000 3.45154 + 270. RY*( 23) C 8 0.00000 3.59136 + 271. RY*( 24) C 8 0.00000 3.64090 + 272. RY*( 25) C 8 0.00000 4.06053 + 273. RY*( 26) C 8 0.00000 3.96741 + 274. RY*( 1) C 9 0.00192 1.54433 + 275. RY*( 2) C 9 0.00136 1.28782 + 276. RY*( 3) C 9 0.00101 0.64949 + 277. RY*( 4) C 9 0.00063 1.30887 + 278. RY*( 5) C 9 0.00022 1.68094 + 279. RY*( 6) C 9 0.00020 2.17587 + 280. RY*( 7) C 9 0.00018 1.68211 + 281. RY*( 8) C 9 0.00015 1.80707 + 282. RY*( 9) C 9 0.00007 2.50251 + 283. RY*( 10) C 9 0.00004 2.62005 + 284. RY*( 11) C 9 0.00001 2.40633 + 285. RY*( 12) C 9 0.00001 1.75290 + 286. RY*( 13) C 9 0.00002 2.74630 + 287. RY*( 14) C 9 0.00001 2.16457 + 288. RY*( 15) C 9 0.00002 3.17186 + 289. RY*( 16) C 9 0.00000 21.02576 + 290. RY*( 17) C 9 0.00000 2.25928 + 291. RY*( 18) C 9 0.00000 3.15441 + 292. RY*( 19) C 9 0.00000 2.85409 + 293. RY*( 20) C 9 0.00000 3.46359 + 294. RY*( 21) C 9 0.00000 3.48309 + 295. RY*( 22) C 9 0.00000 3.25508 + 296. RY*( 23) C 9 0.00000 3.38217 + 297. RY*( 24) C 9 0.00000 3.51225 + 298. RY*( 25) C 9 0.00000 3.69432 + 299. RY*( 26) C 9 0.00001 3.47242 + 300. RY*( 1) C 10 0.00214 1.54785 + 301. RY*( 2) C 10 0.00103 1.24458 + 302. RY*( 3) C 10 0.00077 1.07905 + 303. RY*( 4) C 10 0.00040 1.50119 + 304. RY*( 5) C 10 0.00028 1.68276 + 305. RY*( 6) C 10 0.00023 1.73604 + 306. RY*( 7) C 10 0.00013 2.11063 + 307. RY*( 8) C 10 0.00008 1.81341 + 308. RY*( 9) C 10 0.00005 2.60350 + 309. RY*( 10) C 10 0.00002 2.56522 + 310. RY*( 11) C 10 0.00002 2.32180 + 311. RY*( 12) C 10 0.00002 2.27547 + 312. RY*( 13) C 10 0.00003 1.73197 + 313. RY*( 14) C 10 0.00001 2.68261 + 314. RY*( 15) C 10 0.00000 3.37537 + 315. RY*( 16) C 10 0.00000 21.24532 + 316. RY*( 17) C 10 0.00000 1.59090 + 317. RY*( 18) C 10 0.00001 2.32899 + 318. RY*( 19) C 10 0.00000 3.29803 + 319. RY*( 20) C 10 0.00000 3.49130 + 320. RY*( 21) C 10 0.00000 3.55709 + 321. RY*( 22) C 10 0.00000 3.25607 + 322. RY*( 23) C 10 0.00000 3.50649 + 323. RY*( 24) C 10 0.00000 3.59920 + 324. RY*( 25) C 10 0.00000 3.93633 + 325. RY*( 26) C 10 0.00000 3.38283 + 326. RY*( 1) C 11 0.00333 1.41763 + 327. RY*( 2) C 11 0.00237 1.14724 + 328. RY*( 3) C 11 0.00097 0.90945 + 329. RY*( 4) C 11 0.00060 2.69600 + 330. RY*( 5) C 11 0.00042 2.03521 + 331. RY*( 6) C 11 0.00028 1.86801 + 332. RY*( 7) C 11 0.00023 1.93170 + 333. RY*( 8) C 11 0.00021 2.61088 + 334. RY*( 9) C 11 0.00013 1.92025 + 335. RY*( 10) C 11 0.00008 2.15608 + 336. RY*( 11) C 11 0.00009 2.31701 + 337. RY*( 12) C 11 0.00004 2.92927 + 338. RY*( 13) C 11 0.00004 1.80186 + 339. RY*( 14) C 11 0.00002 2.86677 + 340. RY*( 15) C 11 0.00002 1.80768 + 341. RY*( 16) C 11 0.00001 2.81305 + 342. RY*( 17) C 11 0.00000 21.54621 + 343. RY*( 18) C 11 0.00001 1.43768 + 344. RY*( 19) C 11 0.00001 3.48361 + 345. RY*( 20) C 11 0.00000 3.45041 + 346. RY*( 21) C 11 0.00000 3.75527 + 347. RY*( 22) C 11 0.00000 3.48489 + 348. RY*( 23) C 11 0.00000 3.68520 + 349. RY*( 24) C 11 0.00001 3.82589 + 350. RY*( 25) C 11 0.00001 3.88421 + 351. RY*( 26) C 11 0.00000 4.05502 + 352. RY*( 1) C 12 0.00341 1.36886 + 353. RY*( 2) C 12 0.00225 1.19292 + 354. RY*( 3) C 12 0.00075 0.94866 + 355. RY*( 4) C 12 0.00052 1.96718 + 356. RY*( 5) C 12 0.00041 2.55171 + 357. RY*( 6) C 12 0.00031 2.34225 + 358. RY*( 7) C 12 0.00027 2.69989 + 359. RY*( 8) C 12 0.00021 1.67215 + 360. RY*( 9) C 12 0.00012 1.97567 + 361. RY*( 10) C 12 0.00010 1.98209 + 362. RY*( 11) C 12 0.00007 2.72087 + 363. RY*( 12) C 12 0.00007 2.81628 + 364. RY*( 13) C 12 0.00002 2.03926 + 365. RY*( 14) C 12 0.00002 2.70531 + 366. RY*( 15) C 12 0.00001 2.75145 + 367. RY*( 16) C 12 0.00001 1.43250 + 368. RY*( 17) C 12 0.00000 21.36881 + 369. RY*( 18) C 12 0.00000 2.31548 + 370. RY*( 19) C 12 0.00000 2.83787 + 371. RY*( 20) C 12 0.00000 3.45745 + 372. RY*( 21) C 12 0.00000 3.68323 + 373. RY*( 22) C 12 0.00000 3.51277 + 374. RY*( 23) C 12 0.00000 3.53974 + 375. RY*( 24) C 12 0.00000 3.43977 + 376. RY*( 25) C 12 0.00000 4.14726 + 377. RY*( 26) C 12 0.00001 4.27837 + 378. RY*( 1) C 13 0.00248 1.59292 + 379. RY*( 2) C 13 0.00092 1.31100 + 380. RY*( 3) C 13 0.00074 0.68999 + 381. RY*( 4) C 13 0.00044 1.63845 + 382. RY*( 5) C 13 0.00033 1.56100 + 383. RY*( 6) C 13 0.00019 2.93724 + 384. RY*( 7) C 13 0.00015 1.84785 + 385. RY*( 8) C 13 0.00010 1.46650 + 386. RY*( 9) C 13 0.00006 1.36081 + 387. RY*( 10) C 13 0.00003 2.24876 + 388. RY*( 11) C 13 0.00002 2.03420 + 389. RY*( 12) C 13 0.00001 1.26505 + 390. RY*( 13) C 13 0.00001 1.89515 + 391. RY*( 14) C 13 0.00001 1.76195 + 392. RY*( 15) C 13 0.00001 3.08963 + 393. RY*( 16) C 13 0.00000 21.30623 + 394. RY*( 17) C 13 0.00001 3.34965 + 395. RY*( 18) C 13 0.00000 2.98066 + 396. RY*( 19) C 13 0.00000 3.53182 + 397. RY*( 20) C 13 0.00000 3.33305 + 398. RY*( 21) C 13 0.00000 3.60903 + 399. RY*( 22) C 13 0.00000 3.36504 + 400. RY*( 23) C 13 0.00000 3.35145 + 401. RY*( 24) C 13 0.00000 3.44449 + 402. RY*( 25) C 13 0.00001 3.90793 + 403. RY*( 26) C 13 0.00000 4.03913 + 404. RY*( 1) C 14 0.00260 1.50073 + 405. RY*( 2) C 14 0.00101 1.31994 + 406. RY*( 3) C 14 0.00055 0.50813 + 407. RY*( 4) C 14 0.00039 1.20740 + 408. RY*( 5) C 14 0.00026 1.76218 + 409. RY*( 6) C 14 0.00018 3.24622 + 410. RY*( 7) C 14 0.00008 1.73324 + 411. RY*( 8) C 14 0.00004 2.90981 + 412. RY*( 9) C 14 0.00002 1.09112 + 413. RY*( 10) C 14 0.00002 2.02343 + 414. RY*( 11) C 14 0.00001 2.25983 + 415. RY*( 12) C 14 0.00002 1.78259 + 416. RY*( 13) C 14 0.00001 2.39362 + 417. RY*( 14) C 14 0.00000 1.25622 + 418. RY*( 15) C 14 0.00000 2.96533 + 419. RY*( 16) C 14 0.00001 3.27843 + 420. RY*( 17) C 14 0.00000 20.91426 + 421. RY*( 18) C 14 0.00000 1.58180 + 422. RY*( 19) C 14 0.00000 3.52179 + 423. RY*( 20) C 14 0.00000 3.34080 + 424. RY*( 21) C 14 0.00000 3.51581 + 425. RY*( 22) C 14 0.00000 3.46376 + 426. RY*( 23) C 14 0.00000 3.47518 + 427. RY*( 24) C 14 0.00000 3.33785 + 428. RY*( 25) C 14 0.00000 3.89484 + 429. RY*( 26) C 14 0.00000 3.70299 + 430. RY*( 1) C 15 0.00266 1.53512 + 431. RY*( 2) C 15 0.00114 1.61544 + 432. RY*( 3) C 15 0.00081 0.44812 + 433. RY*( 4) C 15 0.00035 1.40730 + 434. RY*( 5) C 15 0.00034 1.18024 + 435. RY*( 6) C 15 0.00017 3.26152 + 436. RY*( 7) C 15 0.00008 1.77410 + 437. RY*( 8) C 15 0.00002 1.71389 + 438. RY*( 9) C 15 0.00003 2.17646 + 439. RY*( 10) C 15 0.00003 3.08417 + 440. RY*( 11) C 15 0.00000 2.03481 + 441. RY*( 12) C 15 0.00000 1.25782 + 442. RY*( 13) C 15 0.00000 2.83397 + 443. RY*( 14) C 15 0.00000 1.14296 + 444. RY*( 15) C 15 0.00000 1.80866 + 445. RY*( 16) C 15 0.00000 1.50534 + 446. RY*( 17) C 15 0.00000 21.44216 + 447. RY*( 18) C 15 0.00000 3.06958 + 448. RY*( 19) C 15 0.00000 3.43287 + 449. RY*( 20) C 15 0.00000 3.32609 + 450. RY*( 21) C 15 0.00000 3.34469 + 451. RY*( 22) C 15 0.00000 3.49978 + 452. RY*( 23) C 15 0.00000 3.36130 + 453. RY*( 24) C 15 0.00000 3.47670 + 454. RY*( 25) C 15 0.00000 4.02646 + 455. RY*( 26) C 15 0.00000 4.01558 + 456. RY*( 1) C 16 0.00260 1.50045 + 457. RY*( 2) C 16 0.00101 1.31848 + 458. RY*( 3) C 16 0.00055 0.49962 + 459. RY*( 4) C 16 0.00039 1.20745 + 460. RY*( 5) C 16 0.00026 1.75838 + 461. RY*( 6) C 16 0.00018 3.24922 + 462. RY*( 7) C 16 0.00008 1.73230 + 463. RY*( 8) C 16 0.00004 2.87564 + 464. RY*( 9) C 16 0.00002 1.61548 + 465. RY*( 10) C 16 0.00002 2.09142 + 466. RY*( 11) C 16 0.00002 1.63854 + 467. RY*( 12) C 16 0.00001 1.68853 + 468. RY*( 13) C 16 0.00000 21.02905 + 469. RY*( 14) C 16 0.00000 1.62660 + 470. RY*( 15) C 16 0.00000 2.89360 + 471. RY*( 16) C 16 0.00000 1.52274 + 472. RY*( 17) C 16 0.00000 2.02340 + 473. RY*( 18) C 16 0.00001 3.37290 + 474. RY*( 19) C 16 0.00000 3.47841 + 475. RY*( 20) C 16 0.00000 3.33318 + 476. RY*( 21) C 16 0.00000 3.71965 + 477. RY*( 22) C 16 0.00000 3.40473 + 478. RY*( 23) C 16 0.00000 3.35826 + 479. RY*( 24) C 16 0.00000 3.45084 + 480. RY*( 25) C 16 0.00000 3.90911 + 481. RY*( 26) C 16 0.00000 3.68883 + 482. RY*( 1) C 17 0.00248 1.59410 + 483. RY*( 2) C 17 0.00091 1.35760 + 484. RY*( 3) C 17 0.00069 0.63106 + 485. RY*( 4) C 17 0.00044 1.62576 + 486. RY*( 5) C 17 0.00034 1.55063 + 487. RY*( 6) C 17 0.00020 2.97208 + 488. RY*( 7) C 17 0.00015 1.85554 + 489. RY*( 8) C 17 0.00010 1.39827 + 490. RY*( 9) C 17 0.00005 1.38482 + 491. RY*( 10) C 17 0.00003 2.17721 + 492. RY*( 11) C 17 0.00001 3.42172 + 493. RY*( 12) C 17 0.00002 1.93866 + 494. RY*( 13) C 17 0.00001 2.21188 + 495. RY*( 14) C 17 0.00000 1.62251 + 496. RY*( 15) C 17 0.00000 2.56551 + 497. RY*( 16) C 17 0.00001 1.86563 + 498. RY*( 17) C 17 0.00001 2.89484 + 499. RY*( 18) C 17 0.00000 21.30243 + 500. RY*( 19) C 17 0.00000 3.50951 + 501. RY*( 20) C 17 0.00000 3.35294 + 502. RY*( 21) C 17 0.00000 3.30330 + 503. RY*( 22) C 17 0.00000 3.51623 + 504. RY*( 23) C 17 0.00000 3.48913 + 505. RY*( 24) C 17 0.00000 3.39606 + 506. RY*( 25) C 17 0.00000 4.12422 + 507. RY*( 26) C 17 0.00001 3.85679 + 508. RY*( 1) C 18 0.00242 1.53970 + 509. RY*( 2) C 18 0.00098 1.34351 + 510. RY*( 3) C 18 0.00066 1.03653 + 511. RY*( 4) C 18 0.00041 1.67936 + 512. RY*( 5) C 18 0.00031 1.32353 + 513. RY*( 6) C 18 0.00027 1.67090 + 514. RY*( 7) C 18 0.00013 1.92871 + 515. RY*( 8) C 18 0.00007 1.73876 + 516. RY*( 9) C 18 0.00004 1.92865 + 517. RY*( 10) C 18 0.00004 1.98743 + 518. RY*( 11) C 18 0.00002 2.64329 + 519. RY*( 12) C 18 0.00002 3.21486 + 520. RY*( 13) C 18 0.00001 3.34965 + 521. RY*( 14) C 18 0.00000 1.84720 + 522. RY*( 15) C 18 0.00000 2.98641 + 523. RY*( 16) C 18 0.00001 2.67495 + 524. RY*( 17) C 18 0.00000 20.26316 + 525. RY*( 18) C 18 0.00000 2.15318 + 526. RY*( 19) C 18 0.00000 3.06514 + 527. RY*( 20) C 18 0.00000 3.52367 + 528. RY*( 21) C 18 0.00000 3.62752 + 529. RY*( 22) C 18 0.00000 3.37570 + 530. RY*( 23) C 18 0.00000 3.59389 + 531. RY*( 24) C 18 0.00000 3.66915 + 532. RY*( 25) C 18 0.00000 3.83037 + 533. RY*( 26) C 18 0.00000 3.89789 + 534. RY*( 1) C 19 0.00255 1.47868 + 535. RY*( 2) C 19 0.00129 1.11259 + 536. RY*( 3) C 19 0.00104 0.60449 + 537. RY*( 4) C 19 0.00042 1.68902 + 538. RY*( 5) C 19 0.00029 1.31378 + 539. RY*( 6) C 19 0.00019 2.06974 + 540. RY*( 7) C 19 0.00017 2.12520 + 541. RY*( 8) C 19 0.00015 1.80700 + 542. RY*( 9) C 19 0.00004 2.94364 + 543. RY*( 10) C 19 0.00004 1.93912 + 544. RY*( 11) C 19 0.00003 2.91663 + 545. RY*( 12) C 19 0.00000 2.04093 + 546. RY*( 13) C 19 0.00001 2.34612 + 547. RY*( 14) C 19 0.00001 2.23608 + 548. RY*( 15) C 19 0.00000 3.32852 + 549. RY*( 16) C 19 0.00000 20.32507 + 550. RY*( 17) C 19 0.00001 3.10910 + 551. RY*( 18) C 19 0.00001 2.08205 + 552. RY*( 19) C 19 0.00000 2.91756 + 553. RY*( 20) C 19 0.00000 3.44204 + 554. RY*( 21) C 19 0.00000 3.74038 + 555. RY*( 22) C 19 0.00000 3.22298 + 556. RY*( 23) C 19 0.00000 3.55900 + 557. RY*( 24) C 19 0.00000 3.45767 + 558. RY*( 25) C 19 0.00001 3.78317 + 559. RY*( 26) C 19 0.00000 3.81663 + 560. RY*( 1) H 20 0.00090 0.65827 + 561. RY*( 2) H 20 0.00013 2.22743 + 562. RY*( 3) H 20 0.00006 2.71849 + 563. RY*( 4) H 20 0.00007 2.24045 + 564. RY*( 5) H 20 0.00001 3.07414 + 565. RY*( 1) H 21 0.00026 1.13972 + 566. RY*( 2) H 21 0.00009 1.67138 + 567. RY*( 3) H 21 0.00004 2.71676 + 568. RY*( 4) H 21 0.00005 2.17775 + 569. RY*( 5) H 21 0.00001 3.06789 + 570. RY*( 1) H 22 0.00017 0.91203 + 571. RY*( 2) H 22 0.00009 1.78006 + 572. RY*( 3) H 22 0.00007 2.15331 + 573. RY*( 4) H 22 0.00004 2.75040 + 574. RY*( 5) H 22 0.00001 3.08190 + 575. RY*( 1) H 23 0.00017 1.07886 + 576. RY*( 2) H 23 0.00010 1.62345 + 577. RY*( 3) H 23 0.00004 2.74245 + 578. RY*( 4) H 23 0.00005 2.17598 + 579. RY*( 5) H 23 0.00001 3.08644 + 580. RY*( 1) H 24 0.00031 1.27529 + 581. RY*( 2) H 24 0.00009 1.58017 + 582. RY*( 3) H 24 0.00009 2.15626 + 583. RY*( 4) H 24 0.00006 2.78168 + 584. RY*( 5) H 24 0.00001 3.03938 + 585. RY*( 1) H 25 0.00082 0.68552 + 586. RY*( 2) H 25 0.00012 2.23030 + 587. RY*( 3) H 25 0.00006 2.74450 + 588. RY*( 4) H 25 0.00007 2.29353 + 589. RY*( 5) H 25 0.00001 3.03541 + 590. RY*( 1) H 26 0.00052 0.71367 + 591. RY*( 2) H 26 0.00011 2.31026 + 592. RY*( 3) H 26 0.00006 2.76924 + 593. RY*( 4) H 26 0.00006 2.23849 + 594. RY*( 5) H 26 0.00000 3.03808 + 595. RY*( 1) H 27 0.00053 0.68100 + 596. RY*( 2) H 27 0.00010 2.28604 + 597. RY*( 3) H 27 0.00006 2.76983 + 598. RY*( 4) H 27 0.00007 2.20040 + 599. RY*( 5) H 27 0.00001 3.06020 + 600. RY*( 1) H 28 0.00018 1.11550 + 601. RY*( 2) H 28 0.00009 1.71698 + 602. RY*( 3) H 28 0.00005 2.15734 + 603. RY*( 4) H 28 0.00004 2.75114 + 604. RY*( 5) H 28 0.00001 3.07109 + 605. RY*( 1) H 29 0.00019 0.92237 + 606. RY*( 2) H 29 0.00009 1.77073 + 607. RY*( 3) H 29 0.00006 2.15848 + 608. RY*( 4) H 29 0.00004 2.75698 + 609. RY*( 5) H 29 0.00001 3.08379 + 610. RY*( 1) H 30 0.00019 1.11333 + 611. RY*( 2) H 30 0.00009 1.71965 + 612. RY*( 3) H 30 0.00005 2.15772 + 613. RY*( 4) H 30 0.00004 2.74875 + 614. RY*( 5) H 30 0.00001 3.06993 + 615. RY*( 1) H 31 0.00045 0.67578 + 616. RY*( 2) H 31 0.00011 2.28845 + 617. RY*( 3) H 31 0.00006 2.77761 + 618. RY*( 4) H 31 0.00006 2.20541 + 619. RY*( 5) H 31 0.00001 3.06057 + 620. RY*( 1) H 32 0.00025 1.47212 + 621. RY*( 2) H 32 0.00009 1.64236 + 622. RY*( 3) H 32 0.00006 2.77779 + 623. RY*( 4) H 32 0.00006 2.07000 + 624. RY*( 5) H 32 0.00000 3.07391 + 625. RY*( 1) H 33 0.00027 1.43670 + 626. RY*( 2) H 33 0.00009 1.50322 + 627. RY*( 3) H 33 0.00009 2.16579 + 628. RY*( 4) H 33 0.00005 2.76038 + 629. RY*( 5) H 33 0.00000 3.05725 + 630. BD*( 1) C 1 - C 2 0.00836 0.53294 + 631. BD*( 1) C 1 - C 8 0.00825 0.54096 + 632. BD*( 1) C 2 - C 3 0.02409 0.48984 + 633. BD*( 2) C 2 - C 3 0.24374 0.01111 638(v),643(v),647(r),120(g) + 98(g) + 634. BD*( 1) C 2 - C 7 0.01557 0.49473 + 635. BD*( 1) C 3 - C 4 0.00698 0.55136 + 636. BD*( 1) C 3 - H 20 0.00646 0.40521 + 637. BD*( 1) C 4 - C 5 0.00756 0.53108 + 638. BD*( 2) C 4 - C 5 0.20233 0.01298 633(v),643(v),171(g),147(g) + 639. BD*( 1) C 4 - H 21 0.00729 0.40532 + 640. BD*( 1) C 5 - C 6 0.00759 0.53124 + 641. BD*( 1) C 5 - H 22 0.00619 0.40478 + 642. BD*( 1) C 6 - C 7 0.00727 0.55166 + 643. BD*( 2) C 6 - C 7 0.16342 0.01968 638(v),633(v),198(g),224(g) + 644. BD*( 1) C 6 - H 23 0.00679 0.40726 + 645. BD*( 1) C 7 - H 24 0.00642 0.40573 + 646. BD*( 1) C 8 - C 9 0.02472 0.48894 + 647. BD*( 2) C 8 - C 9 0.25041 0.01100 652(v),671(v),633(r),276(g) + 536(v) + 648. BD*( 1) C 8 - C 19 0.01584 0.49383 + 649. BD*( 1) C 9 - C 10 0.00618 0.56427 + 650. BD*( 1) C 9 - H 25 0.00659 0.40464 + 651. BD*( 1) C 10 - C 11 0.01155 0.51676 + 652. BD*( 2) C 10 - C 11 0.21847 0.01849 671(v),647(v),657(v),302(g) + 328(g),658(v) + 653. BD*( 1) C 10 - H 26 0.00777 0.40392 + 654. BD*( 1) C 11 - C 12 0.01261 0.44445 + 655. BD*( 1) C 11 - C 18 0.01154 0.51682 + 656. BD*( 1) C 12 - C 13 0.01178 0.52454 + 657. BD*( 2) C 12 - C 13 0.18731 0.02707 667(v),662(v),652(v),380(g) + 655(v) + 658. BD*( 1) C 12 - C 17 0.01184 0.52450 + 659. BD*( 1) C 13 - C 14 0.00689 0.54840 + 660. BD*( 1) C 13 - H 27 0.00693 0.40560 + 661. BD*( 1) C 14 - C 15 0.00758 0.54013 + 662. BD*( 2) C 14 - C 15 0.17417 0.02115 667(v),657(v),432(g),406(g) + 663. BD*( 1) C 14 - H 28 0.00671 0.40731 + 664. BD*( 1) C 15 - C 16 0.00758 0.54011 + 665. BD*( 1) C 15 - H 29 0.00654 0.40748 + 666. BD*( 1) C 16 - C 17 0.00690 0.54832 + 667. BD*( 2) C 16 - C 17 0.16512 0.02282 662(v),657(v),458(g),484(g) + 668. BD*( 1) C 16 - H 30 0.00672 0.40716 + 669. BD*( 1) C 17 - H 31 0.00694 0.40529 + 670. BD*( 1) C 18 - C 19 0.00649 0.56335 + 671. BD*( 2) C 18 - C 19 0.15520 0.02211 652(v),647(v),536(g),513(g) + 672. BD*( 1) C 18 - H 32 0.00716 0.40782 + 673. BD*( 1) C 19 - H 33 0.00654 0.40571 + ------------------------------- + Total Lewis 62.78400 ( 96.5908%) + Valence non-Lewis 2.08241 ( 3.2037%) + Rydberg non-Lewis 0.13359 ( 0.2055%) + ------------------------------- + Total unit 1 65.00000 (100.0000%) + Charge unit 1 -1.00000 + + + *************************************************** + ******* Beta spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 C 1 S Cor( 1S) 0.99919 -10.04202 + 2 C 1 S Val( 2S) 0.42347 -0.15237 + 3 C 1 S Ryd( 4S) 0.00015 1.66163 + 4 C 1 S Ryd( 3S) 0.00004 1.35919 + 5 C 1 S Ryd( 5S) 0.00000 20.99374 + 6 C 1 px Val( 2p) 0.44766 0.06896 + 7 C 1 px Ryd( 3p) 0.00130 1.00985 + 8 C 1 px Ryd( 4p) 0.00003 3.14530 + 9 C 1 py Val( 2p) 0.11341 0.00101 + 10 C 1 py Ryd( 3p) 0.00178 0.67598 + 11 C 1 py Ryd( 4p) 0.00004 2.36697 + 12 C 1 pz Val( 2p) 0.20737 -0.02839 + 13 C 1 pz Ryd( 3p) 0.00077 0.62312 + 14 C 1 pz Ryd( 4p) 0.00004 1.66822 + 15 C 1 dxy Ryd( 4d) 0.00045 3.45595 + 16 C 1 dxy Ryd( 3d) 0.00003 3.05405 + 17 C 1 dxz Ryd( 4d) 0.00024 3.02559 + 18 C 1 dxz Ryd( 3d) 0.00001 2.80725 + 19 C 1 dyz Ryd( 4d) 0.00014 2.71630 + 20 C 1 dyz Ryd( 3d) 0.00006 2.34212 + 21 C 1 dx2y2 Ryd( 4d) 0.00031 3.49767 + 22 C 1 dx2y2 Ryd( 3d) 0.00006 3.41949 + 23 C 1 dz2 Ryd( 4d) 0.00014 3.08730 + 24 C 1 dz2 Ryd( 3d) 0.00006 2.73084 + 25 C 1 f(0) Ryd( 4f) 0.00004 3.21244 + 26 C 1 f(C1) Ryd( 4f) 0.00005 3.77180 + 27 C 1 f(S1) Ryd( 4f) 0.00001 3.02385 + 28 C 1 f(C2) Ryd( 4f) 0.00006 3.50021 + 29 C 1 f(S2) Ryd( 4f) 0.00002 3.47794 + 30 C 1 f(C3) Ryd( 4f) 0.00016 4.05066 + 31 C 1 f(S3) Ryd( 4f) 0.00009 4.14437 + + 32 C 2 S Cor( 1S) 0.99950 -10.03988 + 33 C 2 S Val( 2S) 0.47322 -0.20692 + 34 C 2 S Ryd( 4S) 0.00063 1.48141 + 35 C 2 S Ryd( 3S) 0.00006 1.39368 + 36 C 2 S Ryd( 5S) 0.00000 21.29111 + 37 C 2 px Val( 2p) 0.56818 -0.09263 + 38 C 2 px Ryd( 3p) 0.00268 1.14427 + 39 C 2 px Ryd( 4p) 0.00022 1.64376 + 40 C 2 py Val( 2p) 0.55535 -0.08525 + 41 C 2 py Ryd( 3p) 0.00196 1.08273 + 42 C 2 py Ryd( 4p) 0.00019 1.46646 + 43 C 2 pz Val( 2p) 0.56224 -0.11835 + 44 C 2 pz Ryd( 3p) 0.00048 0.78511 + 45 C 2 pz Ryd( 4p) 0.00008 1.27362 + 46 C 2 dxy Ryd( 3d) 0.00082 1.85769 + 47 C 2 dxy Ryd( 4d) 0.00032 3.68315 + 48 C 2 dxz Ryd( 3d) 0.00025 1.33306 + 49 C 2 dxz Ryd( 4d) 0.00006 3.21673 + 50 C 2 dyz Ryd( 3d) 0.00015 1.42620 + 51 C 2 dyz Ryd( 4d) 0.00012 3.26729 + 52 C 2 dx2y2 Ryd( 3d) 0.00062 1.68451 + 53 C 2 dx2y2 Ryd( 4d) 0.00030 3.62863 + 54 C 2 dz2 Ryd( 3d) 0.00015 1.50672 + 55 C 2 dz2 Ryd( 4d) 0.00012 3.32219 + 56 C 2 f(0) Ryd( 4f) 0.00007 3.59308 + 57 C 2 f(C1) Ryd( 4f) 0.00004 3.65733 + 58 C 2 f(S1) Ryd( 4f) 0.00005 3.54346 + 59 C 2 f(C2) Ryd( 4f) 0.00003 3.72635 + 60 C 2 f(S2) Ryd( 4f) 0.00003 3.68530 + 61 C 2 f(C3) Ryd( 4f) 0.00002 4.16575 + 62 C 2 f(S3) Ryd( 4f) 0.00004 4.29463 + + 63 C 3 S Cor( 1S) 0.99954 -10.02651 + 64 C 3 S Val( 2S) 0.47872 -0.20865 + 65 C 3 S Ryd( 4S) 0.00063 1.48639 + 66 C 3 S Ryd( 3S) 0.00008 1.25763 + 67 C 3 S Ryd( 5S) 0.00000 21.37025 + 68 C 3 px Val( 2p) 0.55552 -0.06183 + 69 C 3 px Ryd( 3p) 0.00180 1.17496 + 70 C 3 px Ryd( 4p) 0.00012 1.97062 + 71 C 3 py Val( 2p) 0.50184 -0.05379 + 72 C 3 py Ryd( 3p) 0.00147 0.96566 + 73 C 3 py Ryd( 4p) 0.00014 2.43339 + 74 C 3 pz Val( 2p) 0.43780 -0.09098 + 75 C 3 pz Ryd( 3p) 0.00076 0.73664 + 76 C 3 pz Ryd( 4p) 0.00024 1.47047 + 77 C 3 dxy Ryd( 3d) 0.00058 1.84907 + 78 C 3 dxy Ryd( 4d) 0.00024 3.52213 + 79 C 3 dxz Ryd( 3d) 0.00026 1.47711 + 80 C 3 dxz Ryd( 4d) 0.00014 3.02706 + 81 C 3 dyz Ryd( 3d) 0.00040 1.50386 + 82 C 3 dyz Ryd( 4d) 0.00007 3.13843 + 83 C 3 dx2y2 Ryd( 3d) 0.00102 1.59562 + 84 C 3 dx2y2 Ryd( 4d) 0.00026 3.33705 + 85 C 3 dz2 Ryd( 3d) 0.00045 1.48672 + 86 C 3 dz2 Ryd( 4d) 0.00004 3.15835 + 87 C 3 f(0) Ryd( 4f) 0.00009 3.48819 + 88 C 3 f(C1) Ryd( 4f) 0.00005 3.42036 + 89 C 3 f(S1) Ryd( 4f) 0.00010 3.45477 + 90 C 3 f(C2) Ryd( 4f) 0.00004 3.61211 + 91 C 3 f(S2) Ryd( 4f) 0.00004 3.59857 + 92 C 3 f(C3) Ryd( 4f) 0.00003 3.92298 + 93 C 3 f(S3) Ryd( 4f) 0.00007 4.09409 + + 94 C 4 S Cor( 1S) 0.99959 -10.02436 + 95 C 4 S Val( 2S) 0.48997 -0.22229 + 96 C 4 S Ryd( 3S) 0.00045 1.12244 + 97 C 4 S Ryd( 4S) 0.00006 1.31153 + 98 C 4 S Ryd( 5S) 0.00000 21.49033 + 99 C 4 px Val( 2p) 0.52789 -0.06176 + 100 C 4 px Ryd( 3p) 0.00181 0.92433 + 101 C 4 px Ryd( 4p) 0.00013 2.28285 + 102 C 4 py Val( 2p) 0.57948 -0.07115 + 103 C 4 py Ryd( 3p) 0.00215 1.08005 + 104 C 4 py Ryd( 4p) 0.00011 1.99511 + 105 C 4 pz Val( 2p) 0.53846 -0.11253 + 106 C 4 pz Ryd( 3p) 0.00099 0.69950 + 107 C 4 pz Ryd( 4p) 0.00020 1.44597 + 108 C 4 dxy Ryd( 3d) 0.00100 1.72576 + 109 C 4 dxy Ryd( 4d) 0.00018 3.17393 + 110 C 4 dxz Ryd( 3d) 0.00021 1.60959 + 111 C 4 dxz Ryd( 4d) 0.00009 2.96169 + 112 C 4 dyz Ryd( 3d) 0.00028 1.55822 + 113 C 4 dyz Ryd( 4d) 0.00012 2.87754 + 114 C 4 dx2y2 Ryd( 3d) 0.00051 1.94514 + 115 C 4 dx2y2 Ryd( 4d) 0.00033 3.38351 + 116 C 4 dz2 Ryd( 3d) 0.00028 1.59511 + 117 C 4 dz2 Ryd( 4d) 0.00004 2.99191 + 118 C 4 f(0) Ryd( 4f) 0.00010 3.46090 + 119 C 4 f(C1) Ryd( 4f) 0.00007 3.56967 + 120 C 4 f(S1) Ryd( 4f) 0.00008 3.30036 + 121 C 4 f(C2) Ryd( 4f) 0.00005 3.56313 + 122 C 4 f(S2) Ryd( 4f) 0.00003 3.62091 + 123 C 4 f(C3) Ryd( 4f) 0.00002 3.88979 + 124 C 4 f(S3) Ryd( 4f) 0.00005 4.16306 + + 125 C 5 S Cor( 1S) 0.99960 -10.02401 + 126 C 5 S Val( 2S) 0.48492 -0.21364 + 127 C 5 S Ryd( 3S) 0.00044 1.09045 + 128 C 5 S Ryd( 4S) 0.00006 1.42280 + 129 C 5 S Ryd( 5S) 0.00000 21.43654 + 130 C 5 px Val( 2p) 0.56250 -0.05900 + 131 C 5 px Ryd( 3p) 0.00224 1.07836 + 132 C 5 px Ryd( 4p) 0.00012 2.11134 + 133 C 5 py Val( 2p) 0.51881 -0.05894 + 134 C 5 py Ryd( 3p) 0.00189 0.94741 + 135 C 5 py Ryd( 4p) 0.00015 2.14240 + 136 C 5 pz Val( 2p) 0.42627 -0.08995 + 137 C 5 pz Ryd( 3p) 0.00065 0.67439 + 138 C 5 pz Ryd( 4p) 0.00015 1.46940 + 139 C 5 dxy Ryd( 3d) 0.00059 1.78745 + 140 C 5 dxy Ryd( 4d) 0.00034 3.35982 + 141 C 5 dxz Ryd( 3d) 0.00029 1.41379 + 142 C 5 dxz Ryd( 4d) 0.00008 2.93102 + 143 C 5 dyz Ryd( 3d) 0.00029 1.53371 + 144 C 5 dyz Ryd( 4d) 0.00010 3.11688 + 145 C 5 dx2y2 Ryd( 3d) 0.00074 1.70922 + 146 C 5 dx2y2 Ryd( 4d) 0.00028 3.30040 + 147 C 5 dz2 Ryd( 3d) 0.00030 1.53349 + 148 C 5 dz2 Ryd( 4d) 0.00010 3.11009 + 149 C 5 f(0) Ryd( 4f) 0.00007 3.43961 + 150 C 5 f(C1) Ryd( 4f) 0.00008 3.47478 + 151 C 5 f(S1) Ryd( 4f) 0.00008 3.48528 + 152 C 5 f(C2) Ryd( 4f) 0.00005 3.61952 + 153 C 5 f(S2) Ryd( 4f) 0.00004 3.54776 + 154 C 5 f(C3) Ryd( 4f) 0.00001 3.84339 + 155 C 5 f(S3) Ryd( 4f) 0.00004 4.12248 + + 156 C 6 S Cor( 1S) 0.99959 -10.02376 + 157 C 6 S Val( 2S) 0.49031 -0.22221 + 158 C 6 S Ryd( 3S) 0.00046 1.11011 + 159 C 6 S Ryd( 4S) 0.00004 1.37481 + 160 C 6 S Ryd( 5S) 0.00000 21.42886 + 161 C 6 px Val( 2p) 0.56564 -0.06442 + 162 C 6 px Ryd( 3p) 0.00217 1.06855 + 163 C 6 px Ryd( 4p) 0.00013 2.09743 + 164 C 6 py Val( 2p) 0.54136 -0.06678 + 165 C 6 py Ryd( 3p) 0.00185 0.97987 + 166 C 6 py Ryd( 4p) 0.00012 2.12677 + 167 C 6 pz Val( 2p) 0.53916 -0.11249 + 168 C 6 pz Ryd( 3p) 0.00096 0.72968 + 169 C 6 pz Ryd( 4p) 0.00021 1.39999 + 170 C 6 dxy Ryd( 3d) 0.00067 1.78840 + 171 C 6 dxy Ryd( 4d) 0.00033 3.47924 + 172 C 6 dxz Ryd( 3d) 0.00019 1.42308 + 173 C 6 dxz Ryd( 4d) 0.00014 2.99599 + 174 C 6 dyz Ryd( 3d) 0.00030 1.46647 + 175 C 6 dyz Ryd( 4d) 0.00009 3.08873 + 176 C 6 dx2y2 Ryd( 3d) 0.00089 1.64273 + 177 C 6 dx2y2 Ryd( 4d) 0.00027 3.31408 + 178 C 6 dz2 Ryd( 3d) 0.00032 1.45728 + 179 C 6 dz2 Ryd( 4d) 0.00004 3.12701 + 180 C 6 f(0) Ryd( 4f) 0.00011 3.46174 + 181 C 6 f(C1) Ryd( 4f) 0.00006 3.42783 + 182 C 6 f(S1) Ryd( 4f) 0.00008 3.44358 + 183 C 6 f(C2) Ryd( 4f) 0.00003 3.62221 + 184 C 6 f(S2) Ryd( 4f) 0.00005 3.55621 + 185 C 6 f(C3) Ryd( 4f) 0.00003 3.88308 + 186 C 6 f(S3) Ryd( 4f) 0.00005 4.17245 + + 187 C 7 S Cor( 1S) 0.99955 -10.02423 + 188 C 7 S Val( 2S) 0.47889 -0.20609 + 189 C 7 S Ryd( 3S) 0.00048 1.28781 + 190 C 7 S Ryd( 4S) 0.00007 1.63519 + 191 C 7 S Ryd( 5S) 0.00000 21.18005 + 192 C 7 px Val( 2p) 0.50583 -0.05175 + 193 C 7 px Ryd( 3p) 0.00151 1.02319 + 194 C 7 px Ryd( 4p) 0.00012 2.58466 + 195 C 7 py Val( 2p) 0.55878 -0.06135 + 196 C 7 py Ryd( 3p) 0.00216 1.06934 + 197 C 7 py Ryd( 4p) 0.00010 2.24310 + 198 C 7 pz Val( 2p) 0.43315 -0.09017 + 199 C 7 pz Ryd( 3p) 0.00075 0.68354 + 200 C 7 pz Ryd( 4p) 0.00016 1.56078 + 201 C 7 dxy Ryd( 3d) 0.00099 1.62763 + 202 C 7 dxy Ryd( 4d) 0.00021 3.27254 + 203 C 7 dxz Ryd( 3d) 0.00030 1.51182 + 204 C 7 dxz Ryd( 4d) 0.00012 3.06226 + 205 C 7 dyz Ryd( 3d) 0.00026 1.51169 + 206 C 7 dyz Ryd( 4d) 0.00011 2.97721 + 207 C 7 dx2y2 Ryd( 3d) 0.00050 1.91375 + 208 C 7 dx2y2 Ryd( 4d) 0.00035 3.50201 + 209 C 7 dz2 Ryd( 3d) 0.00040 1.52433 + 210 C 7 dz2 Ryd( 4d) 0.00004 3.11785 + 211 C 7 f(0) Ryd( 4f) 0.00013 3.45330 + 212 C 7 f(C1) Ryd( 4f) 0.00007 3.58489 + 213 C 7 f(S1) Ryd( 4f) 0.00010 3.30694 + 214 C 7 f(C2) Ryd( 4f) 0.00005 3.58640 + 215 C 7 f(S2) Ryd( 4f) 0.00004 3.60489 + 216 C 7 f(C3) Ryd( 4f) 0.00002 3.92219 + 217 C 7 f(S3) Ryd( 4f) 0.00005 4.15877 + + 218 C 8 S Cor( 1S) 0.99950 -10.03892 + 219 C 8 S Val( 2S) 0.47265 -0.20470 + 220 C 8 S Ryd( 4S) 0.00062 1.48884 + 221 C 8 S Ryd( 3S) 0.00006 1.39845 + 222 C 8 S Ryd( 5S) 0.00000 21.30048 + 223 C 8 px Val( 2p) 0.57051 -0.09234 + 224 C 8 px Ryd( 3p) 0.00285 1.14028 + 225 C 8 px Ryd( 4p) 0.00023 1.70545 + 226 C 8 py Val( 2p) 0.55576 -0.08820 + 227 C 8 py Ryd( 3p) 0.00152 1.02863 + 228 C 8 py Ryd( 4p) 0.00013 1.50451 + 229 C 8 pz Val( 2p) 0.56485 -0.11492 + 230 C 8 pz Ryd( 3p) 0.00057 0.79314 + 231 C 8 pz Ryd( 4p) 0.00009 1.34113 + 232 C 8 dxy Ryd( 3d) 0.00064 1.73541 + 233 C 8 dxy Ryd( 4d) 0.00025 3.58299 + 234 C 8 dxz Ryd( 3d) 0.00029 1.40116 + 235 C 8 dxz Ryd( 4d) 0.00007 3.22261 + 236 C 8 dyz Ryd( 3d) 0.00018 1.54015 + 237 C 8 dyz Ryd( 4d) 0.00011 3.33336 + 238 C 8 dx2y2 Ryd( 3d) 0.00067 1.88947 + 239 C 8 dx2y2 Ryd( 4d) 0.00034 3.65239 + 240 C 8 dz2 Ryd( 3d) 0.00016 1.51705 + 241 C 8 dz2 Ryd( 4d) 0.00013 3.25818 + 242 C 8 f(0) Ryd( 4f) 0.00005 3.64655 + 243 C 8 f(C1) Ryd( 4f) 0.00003 3.71687 + 244 C 8 f(S1) Ryd( 4f) 0.00005 3.48085 + 245 C 8 f(C2) Ryd( 4f) 0.00004 3.71663 + 246 C 8 f(S2) Ryd( 4f) 0.00002 3.84930 + 247 C 8 f(C3) Ryd( 4f) 0.00003 4.19927 + 248 C 8 f(S3) Ryd( 4f) 0.00003 4.15622 + + 249 C 9 S Cor( 1S) 0.99954 -10.02610 + 250 C 9 S Val( 2S) 0.47688 -0.20466 + 251 C 9 S Ryd( 4S) 0.00055 1.52347 + 252 C 9 S Ryd( 3S) 0.00007 1.32377 + 253 C 9 S Ryd( 5S) 0.00000 21.38165 + 254 C 9 px Val( 2p) 0.54153 -0.05609 + 255 C 9 px Ryd( 3p) 0.00147 1.17056 + 256 C 9 px Ryd( 4p) 0.00009 2.21783 + 257 C 9 py Val( 2p) 0.50611 -0.06048 + 258 C 9 py Ryd( 3p) 0.00152 0.97497 + 259 C 9 py Ryd( 4p) 0.00017 2.12137 + 260 C 9 pz Val( 2p) 0.44547 -0.08641 + 261 C 9 pz Ryd( 3p) 0.00084 0.76569 + 262 C 9 pz Ryd( 4p) 0.00024 1.60597 + 263 C 9 dxy Ryd( 3d) 0.00052 1.94798 + 264 C 9 dxy Ryd( 4d) 0.00023 3.43111 + 265 C 9 dxz Ryd( 3d) 0.00031 1.66606 + 266 C 9 dxz Ryd( 4d) 0.00012 2.98730 + 267 C 9 dyz Ryd( 3d) 0.00056 1.69628 + 268 C 9 dyz Ryd( 4d) 0.00005 3.11799 + 269 C 9 dx2y2 Ryd( 3d) 0.00088 1.74882 + 270 C 9 dx2y2 Ryd( 4d) 0.00011 3.25185 + 271 C 9 dz2 Ryd( 3d) 0.00030 1.61868 + 272 C 9 dz2 Ryd( 4d) 0.00004 2.99453 + 273 C 9 f(0) Ryd( 4f) 0.00008 3.53092 + 274 C 9 f(C1) Ryd( 4f) 0.00003 3.54225 + 275 C 9 f(S1) Ryd( 4f) 0.00011 3.36632 + 276 C 9 f(C2) Ryd( 4f) 0.00005 3.63558 + 277 C 9 f(S2) Ryd( 4f) 0.00006 3.71735 + 278 C 9 f(C3) Ryd( 4f) 0.00005 3.99334 + 279 C 9 f(S3) Ryd( 4f) 0.00003 3.92792 + + 280 C 10 S Cor( 1S) 0.99955 -10.02267 + 281 C 10 S Val( 2S) 0.48543 -0.21267 + 282 C 10 S Ryd( 4S) 0.00050 1.48023 + 283 C 10 S Ryd( 3S) 0.00007 1.33557 + 284 C 10 S Ryd( 5S) 0.00000 21.36149 + 285 C 10 px Val( 2p) 0.53442 -0.05894 + 286 C 10 px Ryd( 3p) 0.00132 1.13279 + 287 C 10 px Ryd( 4p) 0.00008 2.45925 + 288 C 10 py Val( 2p) 0.56735 -0.07598 + 289 C 10 py Ryd( 3p) 0.00173 1.04266 + 290 C 10 py Ryd( 4p) 0.00021 1.86485 + 291 C 10 pz Val( 2p) 0.54451 -0.10632 + 292 C 10 pz Ryd( 3p) 0.00098 0.77516 + 293 C 10 pz Ryd( 4p) 0.00029 1.55064 + 294 C 10 dxy Ryd( 3d) 0.00097 1.76949 + 295 C 10 dxy Ryd( 4d) 0.00016 3.31462 + 296 C 10 dxz Ryd( 3d) 0.00033 1.62359 + 297 C 10 dxz Ryd( 4d) 0.00010 3.06805 + 298 C 10 dyz Ryd( 3d) 0.00047 1.68982 + 299 C 10 dyz Ryd( 4d) 0.00007 3.11086 + 300 C 10 dx2y2 Ryd( 3d) 0.00052 1.91941 + 301 C 10 dx2y2 Ryd( 4d) 0.00020 3.43618 + 302 C 10 dz2 Ryd( 3d) 0.00031 1.59338 + 303 C 10 dz2 Ryd( 4d) 0.00002 3.03846 + 304 C 10 f(0) Ryd( 4f) 0.00007 3.57024 + 305 C 10 f(C1) Ryd( 4f) 0.00004 3.62037 + 306 C 10 f(S1) Ryd( 4f) 0.00011 3.30262 + 307 C 10 f(C2) Ryd( 4f) 0.00006 3.65959 + 308 C 10 f(S2) Ryd( 4f) 0.00005 3.72627 + 309 C 10 f(C3) Ryd( 4f) 0.00005 4.02660 + 310 C 10 f(S3) Ryd( 4f) 0.00003 3.95937 + + 311 C 11 S Cor( 1S) 0.99953 -10.02987 + 312 C 11 S Val( 2S) 0.45017 -0.17874 + 313 C 11 S Ryd( 3S) 0.00033 1.52455 + 314 C 11 S Ryd( 4S) 0.00006 1.55242 + 315 C 11 S Ryd( 5S) 0.00000 21.28833 + 316 C 11 px Val( 2p) 0.51923 -0.04687 + 317 C 11 px Ryd( 3p) 0.00298 1.18545 + 318 C 11 px Ryd( 4p) 0.00021 1.85304 + 319 C 11 py Val( 2p) 0.50433 -0.06193 + 320 C 11 py Ryd( 3p) 0.00221 1.05993 + 321 C 11 py Ryd( 4p) 0.00017 1.53551 + 322 C 11 pz Val( 2p) 0.43819 -0.08209 + 323 C 11 pz Ryd( 3p) 0.00062 0.79029 + 324 C 11 pz Ryd( 4p) 0.00011 1.37028 + 325 C 11 dxy Ryd( 3d) 0.00052 2.10333 + 326 C 11 dxy Ryd( 4d) 0.00030 3.62026 + 327 C 11 dxz Ryd( 3d) 0.00027 1.44303 + 328 C 11 dxz Ryd( 4d) 0.00012 3.41011 + 329 C 11 dyz Ryd( 3d) 0.00021 1.62579 + 330 C 11 dyz Ryd( 4d) 0.00014 3.47209 + 331 C 11 dx2y2 Ryd( 3d) 0.00048 2.24946 + 332 C 11 dx2y2 Ryd( 4d) 0.00033 3.61684 + 333 C 11 dz2 Ryd( 3d) 0.00016 1.64094 + 334 C 11 dz2 Ryd( 4d) 0.00018 3.52988 + 335 C 11 f(0) Ryd( 4f) 0.00003 3.70386 + 336 C 11 f(C1) Ryd( 4f) 0.00003 3.76161 + 337 C 11 f(S1) Ryd( 4f) 0.00004 3.51206 + 338 C 11 f(C2) Ryd( 4f) 0.00002 3.80623 + 339 C 11 f(S2) Ryd( 4f) 0.00003 3.89543 + 340 C 11 f(C3) Ryd( 4f) 0.00005 4.22376 + 341 C 11 f(S3) Ryd( 4f) 0.00003 4.22699 + + 342 C 12 S Cor( 1S) 0.99953 -10.02938 + 343 C 12 S Val( 2S) 0.45582 -0.18660 + 344 C 12 S Ryd( 4S) 0.00032 1.57888 + 345 C 12 S Ryd( 3S) 0.00007 1.51957 + 346 C 12 S Ryd( 5S) 0.00000 21.25305 + 347 C 12 px Val( 2p) 0.52623 -0.05155 + 348 C 12 px Ryd( 3p) 0.00309 1.19307 + 349 C 12 px Ryd( 4p) 0.00022 1.89346 + 350 C 12 py Val( 2p) 0.53777 -0.06104 + 351 C 12 py Ryd( 3p) 0.00200 1.11048 + 352 C 12 py Ryd( 4p) 0.00024 1.53341 + 353 C 12 pz Val( 2p) 0.51032 -0.10929 + 354 C 12 pz Ryd( 3p) 0.00093 0.73029 + 355 C 12 pz Ryd( 4p) 0.00006 1.30102 + 356 C 12 dxy Ryd( 3d) 0.00046 2.18552 + 357 C 12 dxy Ryd( 4d) 0.00029 3.73324 + 358 C 12 dxz Ryd( 3d) 0.00020 1.55660 + 359 C 12 dxz Ryd( 4d) 0.00007 3.05733 + 360 C 12 dyz Ryd( 3d) 0.00004 1.53784 + 361 C 12 dyz Ryd( 4d) 0.00019 3.05604 + 362 C 12 dx2y2 Ryd( 3d) 0.00060 2.28044 + 363 C 12 dx2y2 Ryd( 4d) 0.00039 3.65889 + 364 C 12 dz2 Ryd( 3d) 0.00022 2.02718 + 365 C 12 dz2 Ryd( 4d) 0.00007 3.44673 + 366 C 12 f(0) Ryd( 4f) 0.00007 3.52928 + 367 C 12 f(C1) Ryd( 4f) 0.00005 3.77495 + 368 C 12 f(S1) Ryd( 4f) 0.00003 3.70496 + 369 C 12 f(C2) Ryd( 4f) 0.00001 3.61057 + 370 C 12 f(S2) Ryd( 4f) 0.00001 3.65190 + 371 C 12 f(C3) Ryd( 4f) 0.00005 4.43689 + 372 C 12 f(S3) Ryd( 4f) 0.00003 4.38116 + + 373 C 13 S Cor( 1S) 0.99955 -10.02048 + 374 C 13 S Val( 2S) 0.48264 -0.20830 + 375 C 13 S Ryd( 4S) 0.00054 1.46420 + 376 C 13 S Ryd( 3S) 0.00007 1.28677 + 377 C 13 S Ryd( 5S) 0.00000 21.29682 + 378 C 13 px Val( 2p) 0.52930 -0.05565 + 379 C 13 px Ryd( 3p) 0.00140 1.11271 + 380 C 13 px Ryd( 4p) 0.00007 2.48271 + 381 C 13 py Val( 2p) 0.57088 -0.05786 + 382 C 13 py Ryd( 3p) 0.00213 1.13757 + 383 C 13 py Ryd( 4p) 0.00019 1.96827 + 384 C 13 pz Val( 2p) 0.48684 -0.10907 + 385 C 13 pz Ryd( 3p) 0.00069 0.67457 + 386 C 13 pz Ryd( 4p) 0.00029 1.39815 + 387 C 13 dxy Ryd( 3d) 0.00118 1.66617 + 388 C 13 dxy Ryd( 4d) 0.00033 3.49014 + 389 C 13 dxz Ryd( 3d) 0.00009 1.42193 + 390 C 13 dxz Ryd( 4d) 0.00013 3.02849 + 391 C 13 dyz Ryd( 3d) 0.00019 1.34541 + 392 C 13 dyz Ryd( 4d) 0.00005 2.90009 + 393 C 13 dx2y2 Ryd( 3d) 0.00061 1.95081 + 394 C 13 dx2y2 Ryd( 4d) 0.00025 3.58755 + 395 C 13 dz2 Ryd( 3d) 0.00058 1.57162 + 396 C 13 dz2 Ryd( 4d) 0.00002 3.35604 + 397 C 13 f(0) Ryd( 4f) 0.00015 3.36088 + 398 C 13 f(C1) Ryd( 4f) 0.00006 3.62532 + 399 C 13 f(S1) Ryd( 4f) 0.00009 3.52243 + 400 C 13 f(C2) Ryd( 4f) 0.00001 3.46302 + 401 C 13 f(S2) Ryd( 4f) 0.00002 3.49025 + 402 C 13 f(C3) Ryd( 4f) 0.00007 4.22042 + 403 C 13 f(S3) Ryd( 4f) 0.00003 4.14120 + + 404 C 14 S Cor( 1S) 0.99960 -10.02177 + 405 C 14 S Val( 2S) 0.48724 -0.21632 + 406 C 14 S Ryd( 3S) 0.00042 1.17782 + 407 C 14 S Ryd( 4S) 0.00004 1.26866 + 408 C 14 S Ryd( 5S) 0.00000 21.49141 + 409 C 14 px Val( 2p) 0.54817 -0.05640 + 410 C 14 px Ryd( 3p) 0.00202 1.02324 + 411 C 14 px Ryd( 4p) 0.00012 2.25723 + 412 C 14 py Val( 2p) 0.55822 -0.05971 + 413 C 14 py Ryd( 3p) 0.00225 1.06587 + 414 C 14 py Ryd( 4p) 0.00009 2.16476 + 415 C 14 pz Val( 2p) 0.50473 -0.11337 + 416 C 14 pz Ryd( 3p) 0.00073 0.64420 + 417 C 14 pz Ryd( 4p) 0.00020 1.33552 + 418 C 14 dxy Ryd( 3d) 0.00055 2.05026 + 419 C 14 dxy Ryd( 4d) 0.00035 3.49164 + 420 C 14 dxz Ryd( 3d) 0.00011 1.49988 + 421 C 14 dxz Ryd( 4d) 0.00010 2.79006 + 422 C 14 dyz Ryd( 3d) 0.00012 1.48148 + 423 C 14 dyz Ryd( 4d) 0.00007 2.77165 + 424 C 14 dx2y2 Ryd( 3d) 0.00114 1.75987 + 425 C 14 dx2y2 Ryd( 4d) 0.00023 3.25094 + 426 C 14 dz2 Ryd( 3d) 0.00039 1.67628 + 427 C 14 dz2 Ryd( 4d) 0.00004 3.15497 + 428 C 14 f(0) Ryd( 4f) 0.00013 3.34198 + 429 C 14 f(C1) Ryd( 4f) 0.00009 3.56966 + 430 C 14 f(S1) Ryd( 4f) 0.00009 3.49075 + 431 C 14 f(C2) Ryd( 4f) 0.00000 3.50964 + 432 C 14 f(S2) Ryd( 4f) 0.00001 3.37075 + 433 C 14 f(C3) Ryd( 4f) 0.00004 4.26536 + 434 C 14 f(S3) Ryd( 4f) 0.00003 4.09198 + + 435 C 15 S Cor( 1S) 0.99959 -10.02110 + 436 C 15 S Val( 2S) 0.48717 -0.21569 + 437 C 15 S Ryd( 3S) 0.00044 1.12209 + 438 C 15 S Ryd( 4S) 0.00005 1.46815 + 439 C 15 S Ryd( 5S) 0.00000 21.35288 + 440 C 15 px Val( 2p) 0.58098 -0.05955 + 441 C 15 px Ryd( 3p) 0.00239 1.13611 + 442 C 15 px Ryd( 4p) 0.00010 2.11685 + 443 C 15 py Val( 2p) 0.52409 -0.05529 + 444 C 15 py Ryd( 3p) 0.00197 0.95884 + 445 C 15 py Ryd( 4p) 0.00016 2.26510 + 446 C 15 pz Val( 2p) 0.48471 -0.10918 + 447 C 15 pz Ryd( 3p) 0.00077 0.64050 + 448 C 15 pz Ryd( 4p) 0.00022 1.31896 + 449 C 15 dxy Ryd( 3d) 0.00095 1.73665 + 450 C 15 dxy Ryd( 4d) 0.00029 3.34245 + 451 C 15 dxz Ryd( 3d) 0.00016 1.32855 + 452 C 15 dxz Ryd( 4d) 0.00006 2.78097 + 453 C 15 dyz Ryd( 3d) 0.00006 1.46257 + 454 C 15 dyz Ryd( 4d) 0.00012 2.94630 + 455 C 15 dx2y2 Ryd( 3d) 0.00057 1.92963 + 456 C 15 dx2y2 Ryd( 4d) 0.00039 3.50198 + 457 C 15 dz2 Ryd( 3d) 0.00044 1.59074 + 458 C 15 dz2 Ryd( 4d) 0.00005 3.23276 + 459 C 15 f(0) Ryd( 4f) 0.00012 3.33549 + 460 C 15 f(C1) Ryd( 4f) 0.00011 3.48598 + 461 C 15 f(S1) Ryd( 4f) 0.00006 3.58304 + 462 C 15 f(C2) Ryd( 4f) 0.00001 3.36570 + 463 C 15 f(S2) Ryd( 4f) 0.00001 3.49789 + 464 C 15 f(C3) Ryd( 4f) 0.00004 4.24432 + 465 C 15 f(S3) Ryd( 4f) 0.00003 4.07854 + + 466 C 16 S Cor( 1S) 0.99960 -10.02182 + 467 C 16 S Val( 2S) 0.48722 -0.21635 + 468 C 16 S Ryd( 3S) 0.00042 1.17653 + 469 C 16 S Ryd( 4S) 0.00004 1.29045 + 470 C 16 S Ryd( 5S) 0.00000 21.47502 + 471 C 16 px Val( 2p) 0.53039 -0.05492 + 472 C 16 px Ryd( 3p) 0.00190 0.96387 + 473 C 16 px Ryd( 4p) 0.00013 2.31449 + 474 C 16 py Val( 2p) 0.57634 -0.06138 + 475 C 16 py Ryd( 3p) 0.00237 1.12480 + 476 C 16 py Ryd( 4p) 0.00009 2.10567 + 477 C 16 pz Val( 2p) 0.50455 -0.11344 + 478 C 16 pz Ryd( 3p) 0.00073 0.64315 + 479 C 16 pz Ryd( 4p) 0.00020 1.33552 + 480 C 16 dxy Ryd( 3d) 0.00082 1.90152 + 481 C 16 dxy Ryd( 4d) 0.00021 3.35003 + 482 C 16 dxz Ryd( 3d) 0.00008 1.54059 + 483 C 16 dxz Ryd( 4d) 0.00010 2.83754 + 484 C 16 dyz Ryd( 3d) 0.00015 1.44358 + 485 C 16 dyz Ryd( 4d) 0.00007 2.72188 + 486 C 16 dx2y2 Ryd( 3d) 0.00086 1.90982 + 487 C 16 dx2y2 Ryd( 4d) 0.00037 3.38776 + 488 C 16 dz2 Ryd( 3d) 0.00039 1.67980 + 489 C 16 dz2 Ryd( 4d) 0.00004 3.15391 + 490 C 16 f(0) Ryd( 4f) 0.00013 3.33885 + 491 C 16 f(C1) Ryd( 4f) 0.00007 3.60631 + 492 C 16 f(S1) Ryd( 4f) 0.00011 3.46066 + 493 C 16 f(C2) Ryd( 4f) 0.00001 3.42327 + 494 C 16 f(S2) Ryd( 4f) 0.00001 3.45501 + 495 C 16 f(C3) Ryd( 4f) 0.00004 4.25296 + 496 C 16 f(S3) Ryd( 4f) 0.00003 4.10242 + + 497 C 17 S Cor( 1S) 0.99955 -10.02060 + 498 C 17 S Val( 2S) 0.48260 -0.20843 + 499 C 17 S Ryd( 4S) 0.00054 1.46340 + 500 C 17 S Ryd( 3S) 0.00007 1.29461 + 501 C 17 S Ryd( 5S) 0.00000 21.30315 + 502 C 17 px Val( 2p) 0.54946 -0.05914 + 503 C 17 px Ryd( 3p) 0.00164 1.19210 + 504 C 17 px Ryd( 4p) 0.00008 2.17641 + 505 C 17 py Val( 2p) 0.55049 -0.05469 + 506 C 17 py Ryd( 3p) 0.00189 1.06443 + 507 C 17 py Ryd( 4p) 0.00016 2.27124 + 508 C 17 pz Val( 2p) 0.48725 -0.10921 + 509 C 17 pz Ryd( 3p) 0.00068 0.68564 + 510 C 17 pz Ryd( 4p) 0.00027 1.37337 + 511 C 17 dxy Ryd( 3d) 0.00068 1.95380 + 512 C 17 dxy Ryd( 4d) 0.00037 3.67244 + 513 C 17 dxz Ryd( 3d) 0.00010 1.38017 + 514 C 17 dxz Ryd( 4d) 0.00012 2.96996 + 515 C 17 dyz Ryd( 3d) 0.00018 1.39222 + 516 C 17 dyz Ryd( 4d) 0.00006 2.95547 + 517 C 17 dx2y2 Ryd( 3d) 0.00111 1.66223 + 518 C 17 dx2y2 Ryd( 4d) 0.00021 3.40542 + 519 C 17 dz2 Ryd( 3d) 0.00059 1.56920 + 520 C 17 dz2 Ryd( 4d) 0.00001 3.35638 + 521 C 17 f(0) Ryd( 4f) 0.00014 3.36719 + 522 C 17 f(C1) Ryd( 4f) 0.00006 3.56694 + 523 C 17 f(S1) Ryd( 4f) 0.00009 3.57134 + 524 C 17 f(C2) Ryd( 4f) 0.00001 3.51512 + 525 C 17 f(S2) Ryd( 4f) 0.00002 3.43827 + 526 C 17 f(C3) Ryd( 4f) 0.00006 4.27097 + 527 C 17 f(S3) Ryd( 4f) 0.00004 4.09131 + + 528 C 18 S Cor( 1S) 0.99955 -10.02195 + 529 C 18 S Val( 2S) 0.48602 -0.21304 + 530 C 18 S Ryd( 3S) 0.00046 1.34111 + 531 C 18 S Ryd( 4S) 0.00006 1.48923 + 532 C 18 S Ryd( 5S) 0.00000 21.29337 + 533 C 18 px Val( 2p) 0.55342 -0.06191 + 534 C 18 px Ryd( 3p) 0.00171 1.16913 + 535 C 18 px Ryd( 4p) 0.00009 2.37726 + 536 C 18 py Val( 2p) 0.54926 -0.07138 + 537 C 18 py Ryd( 3p) 0.00163 0.95151 + 538 C 18 py Ryd( 4p) 0.00014 2.46303 + 539 C 18 pz Val( 2p) 0.54333 -0.10610 + 540 C 18 pz Ryd( 3p) 0.00096 0.73665 + 541 C 18 pz Ryd( 4p) 0.00018 1.71649 + 542 C 18 dxy Ryd( 3d) 0.00052 1.90064 + 543 C 18 dxy Ryd( 4d) 0.00031 3.51652 + 544 C 18 dxz Ryd( 3d) 0.00023 1.55343 + 545 C 18 dxz Ryd( 4d) 0.00016 3.10066 + 546 C 18 dyz Ryd( 3d) 0.00050 1.57745 + 547 C 18 dyz Ryd( 4d) 0.00006 3.18870 + 548 C 18 dx2y2 Ryd( 3d) 0.00101 1.67312 + 549 C 18 dx2y2 Ryd( 4d) 0.00019 3.31333 + 550 C 18 dz2 Ryd( 3d) 0.00036 1.49967 + 551 C 18 dz2 Ryd( 4d) 0.00003 3.09918 + 552 C 18 f(0) Ryd( 4f) 0.00011 3.54599 + 553 C 18 f(C1) Ryd( 4f) 0.00004 3.55601 + 554 C 18 f(S1) Ryd( 4f) 0.00013 3.38474 + 555 C 18 f(C2) Ryd( 4f) 0.00005 3.63132 + 556 C 18 f(S2) Ryd( 4f) 0.00006 3.72976 + 557 C 18 f(C3) Ryd( 4f) 0.00005 4.08649 + 558 C 18 f(S3) Ryd( 4f) 0.00002 3.95928 + + 559 C 19 S Cor( 1S) 0.99955 -10.02384 + 560 C 19 S Val( 2S) 0.47708 -0.20275 + 561 C 19 S Ryd( 3S) 0.00042 1.31371 + 562 C 19 S Ryd( 4S) 0.00006 1.62715 + 563 C 19 S Ryd( 5S) 0.00000 21.27099 + 564 C 19 px Val( 2p) 0.52049 -0.05062 + 565 C 19 px Ryd( 3p) 0.00169 1.09946 + 566 C 19 px Ryd( 4p) 0.00011 2.49761 + 567 C 19 py Val( 2p) 0.53126 -0.06347 + 568 C 19 py Ryd( 3p) 0.00181 1.00004 + 569 C 19 py Ryd( 4p) 0.00011 2.27344 + 570 C 19 pz Val( 2p) 0.44466 -0.08649 + 571 C 19 pz Ryd( 3p) 0.00087 0.73472 + 572 C 19 pz Ryd( 4p) 0.00017 1.68229 + 573 C 19 dxy Ryd( 3d) 0.00084 1.76686 + 574 C 19 dxy Ryd( 4d) 0.00026 3.31266 + 575 C 19 dxz Ryd( 3d) 0.00035 1.59694 + 576 C 19 dxz Ryd( 4d) 0.00014 3.03099 + 577 C 19 dyz Ryd( 3d) 0.00038 1.64691 + 578 C 19 dyz Ryd( 4d) 0.00009 3.08598 + 579 C 19 dx2y2 Ryd( 3d) 0.00057 1.91523 + 580 C 19 dx2y2 Ryd( 4d) 0.00020 3.42700 + 581 C 19 dz2 Ryd( 3d) 0.00034 1.54729 + 582 C 19 dz2 Ryd( 4d) 0.00004 3.02220 + 583 C 19 f(0) Ryd( 4f) 0.00013 3.48823 + 584 C 19 f(C1) Ryd( 4f) 0.00005 3.62962 + 585 C 19 f(S1) Ryd( 4f) 0.00010 3.27684 + 586 C 19 f(C2) Ryd( 4f) 0.00006 3.64179 + 587 C 19 f(S2) Ryd( 4f) 0.00005 3.69565 + 588 C 19 f(C3) Ryd( 4f) 0.00004 4.03456 + 589 C 19 f(S3) Ryd( 4f) 0.00003 3.97325 + + 590 H 20 S Val( 1S) 0.39771 0.03137 + 591 H 20 S Ryd( 2S) 0.00050 0.63913 + 592 H 20 S Ryd( 3S) 0.00009 2.25723 + 593 H 20 px Ryd( 2p) 0.00011 2.94859 + 594 H 20 py Ryd( 2p) 0.00009 2.76006 + 595 H 20 pz Ryd( 2p) 0.00007 2.31640 + + 596 H 21 S Val( 1S) 0.39194 0.03282 + 597 H 21 S Ryd( 2S) 0.00020 1.16531 + 598 H 21 S Ryd( 3S) 0.00009 1.65543 + 599 H 21 px Ryd( 2p) 0.00005 2.74523 + 600 H 21 py Ryd( 2p) 0.00021 2.93047 + 601 H 21 pz Ryd( 2p) 0.00008 2.28171 + + 602 H 22 S Val( 1S) 0.39857 0.03131 + 603 H 22 S Ryd( 2S) 0.00018 0.98143 + 604 H 22 S Ryd( 3S) 0.00009 1.76840 + 605 H 22 px Ryd( 2p) 0.00020 2.94354 + 606 H 22 py Ryd( 2p) 0.00008 2.73799 + 607 H 22 pz Ryd( 2p) 0.00004 2.24875 + + 608 H 23 S Val( 1S) 0.39299 0.03353 + 609 H 23 S Ryd( 2S) 0.00016 1.15663 + 610 H 23 S Ryd( 3S) 0.00010 1.59113 + 611 H 23 px Ryd( 2p) 0.00016 2.91860 + 612 H 23 py Ryd( 2p) 0.00009 2.75900 + 613 H 23 pz Ryd( 2p) 0.00008 2.28482 + + 614 H 24 S Val( 1S) 0.39655 0.03457 + 615 H 24 S Ryd( 2S) 0.00021 1.32542 + 616 H 24 S Ryd( 3S) 0.00008 1.53494 + 617 H 24 px Ryd( 2p) 0.00006 2.74979 + 618 H 24 py Ryd( 2p) 0.00022 2.93216 + 619 H 24 pz Ryd( 2p) 0.00008 2.29136 + + 620 H 25 S Val( 1S) 0.39742 0.03141 + 621 H 25 S Ryd( 2S) 0.00048 0.67046 + 622 H 25 S Ryd( 3S) 0.00009 2.25865 + 623 H 25 px Ryd( 2p) 0.00009 2.92545 + 624 H 25 py Ryd( 2p) 0.00009 2.75878 + 625 H 25 pz Ryd( 2p) 0.00007 2.37852 + + 626 H 26 S Val( 1S) 0.39201 0.03142 + 627 H 26 S Ryd( 2S) 0.00043 0.70542 + 628 H 26 S Ryd( 3S) 0.00009 2.24419 + 629 H 26 px Ryd( 2p) 0.00007 2.88042 + 630 H 26 py Ryd( 2p) 0.00011 2.84619 + 631 H 26 pz Ryd( 2p) 0.00009 2.39865 + + 632 H 27 S Val( 1S) 0.39640 0.03149 + 633 H 27 S Ryd( 2S) 0.00055 0.66365 + 634 H 27 S Ryd( 3S) 0.00009 2.24422 + 635 H 27 px Ryd( 2p) 0.00007 2.85197 + 636 H 27 py Ryd( 2p) 0.00014 3.02628 + 637 H 27 pz Ryd( 2p) 0.00007 2.21401 + + 638 H 28 S Val( 1S) 0.39483 0.03381 + 639 H 28 S Ryd( 2S) 0.00018 1.16080 + 640 H 28 S Ryd( 3S) 0.00009 1.68059 + 641 H 28 px Ryd( 2p) 0.00012 2.89580 + 642 H 28 py Ryd( 2p) 0.00015 2.90286 + 643 H 28 pz Ryd( 2p) 0.00006 2.17448 + + 644 H 29 S Val( 1S) 0.39570 0.03372 + 645 H 29 S Ryd( 2S) 0.00019 0.99121 + 646 H 29 S Ryd( 3S) 0.00009 1.75927 + 647 H 29 px Ryd( 2p) 0.00023 3.01814 + 648 H 29 py Ryd( 2p) 0.00004 2.75608 + 649 H 29 pz Ryd( 2p) 0.00005 2.16991 + + 650 H 30 S Val( 1S) 0.39488 0.03363 + 651 H 30 S Ryd( 2S) 0.00018 1.15812 + 652 H 30 S Ryd( 3S) 0.00009 1.68219 + 653 H 30 px Ryd( 2p) 0.00006 2.81108 + 654 H 30 py Ryd( 2p) 0.00021 2.98760 + 655 H 30 pz Ryd( 2p) 0.00006 2.17286 + + 656 H 31 S Val( 1S) 0.39660 0.03105 + 657 H 31 S Ryd( 2S) 0.00047 0.66408 + 658 H 31 S Ryd( 3S) 0.00010 2.25124 + 659 H 31 px Ryd( 2p) 0.00009 2.93534 + 660 H 31 py Ryd( 2p) 0.00011 2.94456 + 661 H 31 pz Ryd( 2p) 0.00007 2.21523 + + 662 H 32 S Val( 1S) 0.39229 0.03432 + 663 H 32 S Ryd( 3S) 0.00024 1.49813 + 664 H 32 S Ryd( 2S) 0.00008 1.43790 + 665 H 32 px Ryd( 2p) 0.00014 2.92824 + 666 H 32 py Ryd( 2p) 0.00012 2.78450 + 667 H 32 pz Ryd( 2p) 0.00010 2.39085 + + 668 H 33 S Val( 1S) 0.39626 0.03477 + 669 H 33 S Ryd( 3S) 0.00018 1.49637 + 670 H 33 S Ryd( 2S) 0.00008 1.40760 + 671 H 33 px Ryd( 2p) 0.00008 2.83461 + 672 H 33 py Ryd( 2p) 0.00017 2.82373 + 673 H 33 pz Ryd( 2p) 0.00009 2.36193 + + WARNING: Population inversion found on atom C 1 + Population inversion found on atom C 2 + Population inversion found on atom C 3 + Population inversion found on atom C 8 + Population inversion found on atom C 9 + Population inversion found on atom C 10 + Population inversion found on atom C 11 + Population inversion found on atom C 12 + Population inversion found on atom C 13 + Population inversion found on atom C 15 + Population inversion found on atom C 16 + Population inversion found on atom C 17 + Population inversion found on atom H 32 + Population inversion found on atom H 33 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 0.80281 0.99919 1.19192 0.00609 2.19719 + C 2 -0.16798 0.99950 2.15899 0.00949 3.16798 + C 3 0.01743 0.99954 1.97389 0.00915 2.98257 + C 4 -0.14475 0.99959 2.13581 0.00935 3.14475 + C 5 -0.00131 0.99960 1.99251 0.00921 3.00131 + C 6 -0.14564 0.99959 2.13646 0.00958 3.14564 + C 7 0.01471 0.99955 1.97666 0.00908 2.98529 + C 8 -0.17244 0.99950 2.16378 0.00916 3.17244 + C 9 0.02198 0.99954 1.97000 0.00848 2.97802 + C 10 -0.13997 0.99955 2.13171 0.00872 3.13997 + C 11 0.07888 0.99953 1.91193 0.00966 2.92112 + C 12 -0.03935 0.99953 2.03014 0.00969 3.03935 + C 13 -0.07843 0.99955 2.06965 0.00923 3.07843 + C 14 -0.10733 0.99960 2.09837 0.00936 3.10733 + C 15 -0.08613 0.99959 2.07696 0.00957 3.08613 + C 16 -0.10745 0.99960 2.09849 0.00936 3.10745 + C 17 -0.07853 0.99955 2.06980 0.00918 3.07853 + C 18 -0.14063 0.99955 2.13202 0.00906 3.14063 + C 19 0.01804 0.99955 1.97349 0.00891 2.98196 + H 20 0.10143 0.00000 0.39771 0.00086 0.39857 + H 21 0.10743 0.00000 0.39194 0.00062 0.39257 + H 22 0.10084 0.00000 0.39857 0.00059 0.39916 + H 23 0.10642 0.00000 0.39299 0.00059 0.39358 + H 24 0.10280 0.00000 0.39655 0.00065 0.39720 + H 25 0.10177 0.00000 0.39742 0.00081 0.39823 + H 26 0.10720 0.00000 0.39201 0.00079 0.39280 + H 27 0.10268 0.00000 0.39640 0.00092 0.39732 + H 28 0.10457 0.00000 0.39483 0.00060 0.39543 + H 29 0.10370 0.00000 0.39570 0.00060 0.39630 + H 30 0.10452 0.00000 0.39488 0.00060 0.39548 + H 31 0.10256 0.00000 0.39660 0.00084 0.39744 + H 32 0.10704 0.00000 0.39229 0.00068 0.39296 + H 33 0.10314 0.00000 0.39626 0.00060 0.39686 + ======================================================================= + * Total * 1.00000 18.99119 43.82672 0.18208 63.00000 + + Natural Population + -------------------------------------------------------- + Core 18.99119 ( 99.9536% of 19) + Valence 43.82672 ( 99.6062% of 44) + Natural Minimal Basis 62.81792 ( 99.7110% of 63) + Natural Rydberg Basis 0.18208 ( 0.2890% of 63) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.42)2p( 0.77) + C 2 [core]2S( 0.47)2p( 1.69)3p( 0.01) + C 3 [core]2S( 0.48)2p( 1.50) + C 4 [core]2S( 0.49)2p( 1.65) + C 5 [core]2S( 0.48)2p( 1.51) + C 6 [core]2S( 0.49)2p( 1.65) + C 7 [core]2S( 0.48)2p( 1.50) + C 8 [core]2S( 0.47)2p( 1.69) + C 9 [core]2S( 0.48)2p( 1.49) + C 10 [core]2S( 0.49)2p( 1.65) + C 11 [core]2S( 0.45)2p( 1.46)3p( 0.01) + C 12 [core]2S( 0.46)2p( 1.57)3p( 0.01) + C 13 [core]2S( 0.48)2p( 1.59) + C 14 [core]2S( 0.49)2p( 1.61) + C 15 [core]2S( 0.49)2p( 1.59)3p( 0.01) + C 16 [core]2S( 0.49)2p( 1.61)3p( 0.01) + C 17 [core]2S( 0.48)2p( 1.59) + C 18 [core]2S( 0.49)2p( 1.65) + C 19 [core]2S( 0.48)2p( 1.50) + H 20 1S( 0.40) + H 21 1S( 0.39) + H 22 1S( 0.40) + H 23 1S( 0.39) + H 24 1S( 0.40) + H 25 1S( 0.40) + H 26 1S( 0.39) + H 27 1S( 0.40) + H 28 1S( 0.39) + H 29 1S( 0.40) + H 30 1S( 0.39) + H 31 1S( 0.40) + H 32 1S( 0.39) + H 33 1S( 0.40) + + + NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 0.90 58.37291 4.62709 19 35 0 9 9 0 0.03 + 2(2) 0.90 58.37291 4.62709 19 35 0 9 9 0 0.03 + 3(1) 0.80 60.51405 2.48595 19 42 0 2 2 0 0.03 + 4(2) 0.80 60.21943 2.78057 19 41 0 3 3 0 0.03 + 5(3) 0.80 60.51405 2.48595 19 42 0 2 2 0 0.03 + 6(1) 0.70 60.77955 2.22045 19 44 0 0 0 0 0.03 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 18.99118 ( 99.954% of 19) + Valence Lewis 41.78837 ( 94.974% of 44) + ================== ============================ + Total Lewis 60.77955 ( 96.475% of 63) + ----------------------------------------------------- + Valence non-Lewis 2.10490 ( 3.341% of 63) + Rydberg non-Lewis 0.11555 ( 0.183% of 63) + ================== ============================ + Total non-Lewis 2.22045 ( 3.525% of 63) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (0.99042) BD ( 1) C 1 - C 2 + ( 44.60%) 0.6679* C 1 s( 48.29%)p 1.07( 51.60%)d 0.00( 0.08%) + f 0.00( 0.03%) + -0.0000 0.6949 0.0078 0.0007 0.0004 + 0.6806 -0.0175 -0.0042 0.2251 -0.0189 + 0.0022 -0.0375 -0.0010 0.0031 0.0233 + -0.0026 -0.0005 0.0010 -0.0024 -0.0028 + 0.0092 -0.0063 -0.0107 0.0050 0.0005 + -0.0068 -0.0032 -0.0011 0.0004 0.0096 + 0.0107 + ( 55.40%) 0.7443* C 2 s( 33.02%)p 2.03( 66.88%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0001 0.5746 0.0011 0.0008 0.0003 + -0.7110 -0.0129 0.0128 -0.4013 0.0049 + 0.0058 0.0427 -0.0004 -0.0005 0.0185 + 0.0104 0.0000 -0.0013 -0.0048 0.0000 + 0.0192 0.0019 -0.0098 -0.0068 -0.0001 + 0.0053 0.0033 0.0014 -0.0005 -0.0009 + -0.0058 + 2. (0.99059) BD ( 1) C 1 - C 8 + ( 44.53%) 0.6673* C 1 s( 48.11%)p 1.08( 51.78%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0000 0.6936 0.0081 0.0005 0.0003 + -0.7182 0.0237 0.0035 0.0334 -0.0130 + 0.0030 0.0114 0.0034 -0.0035 -0.0140 + -0.0011 0.0010 -0.0000 0.0019 0.0031 + 0.0203 -0.0071 -0.0113 0.0044 0.0003 + 0.0073 -0.0010 0.0003 -0.0000 -0.0139 + -0.0004 + ( 55.47%) 0.7448* C 8 s( 33.45%)p 1.99( 66.45%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0001 0.5783 0.0018 0.0009 0.0003 + 0.7959 0.0107 -0.0123 -0.1751 0.0085 + 0.0013 0.0063 -0.0005 0.0001 -0.0056 + -0.0072 0.0005 0.0000 0.0058 -0.0013 + 0.0258 0.0067 -0.0105 -0.0065 -0.0007 + -0.0061 0.0013 -0.0004 -0.0019 0.0051 + -0.0029 + 3. (0.70939) BD ( 2) C 1 - C 8 + ( 21.34%) 0.4619* C 1 s( 0.43%)p99.99( 99.39%)d 0.31( 0.14%) + f 0.10( 0.04%) + -0.0021 -0.0658 -0.0002 -0.0007 -0.0003 + -0.0290 -0.0052 -0.0029 0.4403 0.0027 + -0.0031 0.8938 -0.0175 0.0026 -0.0127 + -0.0001 -0.0257 -0.0025 0.0171 0.0081 + -0.0068 -0.0019 -0.0093 -0.0058 -0.0117 + -0.0012 -0.0029 0.0141 0.0042 -0.0017 + 0.0075 + ( 78.66%) 0.8869* C 8 s( 0.10%)p99.99( 99.87%)d 0.13( 0.01%) + f 0.22( 0.02%) + 0.0003 0.0311 0.0009 0.0007 -0.0001 + 0.0743 -0.0039 -0.0025 0.4720 0.0065 + 0.0024 0.8776 0.0071 0.0082 0.0048 + -0.0021 0.0093 -0.0030 0.0002 -0.0013 + -0.0018 0.0014 -0.0004 -0.0001 -0.0068 + -0.0011 -0.0093 0.0078 -0.0022 0.0015 + 0.0028 + 4. (0.97707) BD ( 1) C 2 - C 3 + ( 52.83%) 0.7269* C 2 s( 34.03%)p 1.94( 65.93%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0006 0.5834 -0.0029 0.0005 -0.0002 + 0.0631 0.0146 0.0031 0.7541 0.0002 + 0.0045 0.2939 -0.0044 0.0026 -0.0015 + 0.0023 0.0007 0.0005 0.0091 0.0061 + -0.0105 -0.0085 -0.0046 -0.0035 -0.0026 + -0.0010 -0.0020 -0.0030 0.0011 -0.0020 + -0.0029 + ( 47.17%) 0.6868* C 3 s( 33.79%)p 1.95( 66.01%)d 0.01( 0.17%) + f 0.00( 0.02%) + 0.0004 0.5813 -0.0005 -0.0010 0.0000 + -0.1078 -0.0167 -0.0006 -0.7654 -0.0148 + 0.0089 -0.2492 -0.0022 0.0054 0.0050 + 0.0010 -0.0009 0.0017 0.0244 0.0031 + -0.0272 -0.0067 -0.0180 -0.0009 0.0072 + 0.0003 0.0050 0.0075 -0.0006 0.0044 + 0.0069 + 5. (0.78036) BD ( 2) C 2 - C 3 + ( 62.84%) 0.7927* C 2 s( 0.11%)p99.99( 99.86%)d 0.10( 0.01%) + f 0.21( 0.02%) + 0.0005 -0.0325 -0.0019 -0.0002 0.0001 + 0.2247 -0.0022 -0.0027 -0.3480 -0.0068 + -0.0017 0.9094 0.0046 0.0072 0.0043 + -0.0010 -0.0067 0.0027 -0.0008 0.0041 + 0.0003 0.0014 0.0024 0.0037 -0.0088 + -0.0049 0.0077 0.0041 0.0056 0.0027 + -0.0002 + ( 37.16%) 0.6096* C 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + -0.0001 -0.0073 0.0008 -0.0004 0.0000 + 0.2185 0.0006 0.0029 -0.3346 0.0036 + -0.0055 0.9161 -0.0061 0.0113 -0.0052 + -0.0032 -0.0005 0.0041 -0.0091 -0.0071 + -0.0055 -0.0011 -0.0092 -0.0067 -0.0097 + -0.0063 0.0147 0.0001 0.0048 0.0002 + 0.0019 + 6. (0.98474) BD ( 1) C 2 - C 7 + ( 52.47%) 0.7243* C 2 s( 32.78%)p 2.05( 67.17%)d 0.00( 0.05%) + f 0.00( 0.00%) + 0.0001 0.5725 -0.0039 -0.0019 -0.0001 + 0.6624 0.0061 0.0025 -0.3851 0.0097 + -0.0020 -0.2905 0.0040 -0.0012 -0.0156 + -0.0060 -0.0087 -0.0046 0.0035 0.0031 + 0.0098 0.0018 -0.0036 -0.0035 0.0035 + -0.0014 0.0012 -0.0017 0.0024 0.0015 + -0.0031 + ( 47.53%) 0.6894* C 7 s( 34.19%)p 1.92( 65.62%)d 0.00( 0.17%) + f 0.00( 0.02%) + 0.0003 0.5847 -0.0023 -0.0041 -0.0000 + -0.6680 -0.0230 0.0101 0.3615 -0.0038 + -0.0068 0.2802 0.0034 -0.0050 -0.0236 + -0.0054 -0.0200 -0.0030 0.0160 0.0007 + 0.0110 0.0031 -0.0173 -0.0004 -0.0078 + 0.0034 -0.0025 0.0030 -0.0072 -0.0014 + 0.0072 + 7. (0.99043) BD ( 1) C 3 - C 4 + ( 49.78%) 0.7056* C 3 s( 37.11%)p 1.69( 62.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0001 0.6089 0.0175 0.0044 -0.0001 + 0.6984 0.0088 -0.0016 0.3715 0.0293 + 0.0040 -0.0261 0.0085 0.0025 0.0147 + 0.0087 -0.0080 0.0022 -0.0007 -0.0010 + 0.0253 0.0016 -0.0179 -0.0030 -0.0011 + -0.0060 -0.0045 -0.0018 0.0005 -0.0008 + 0.0067 + ( 50.22%) 0.7087* C 4 s( 35.99%)p 1.77( 63.87%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0001 0.5999 0.0052 0.0032 -0.0003 + -0.7201 -0.0315 0.0051 -0.3441 0.0087 + 0.0044 0.0247 0.0107 0.0003 0.0279 + 0.0035 0.0010 -0.0011 0.0032 -0.0019 + 0.0091 0.0067 -0.0191 -0.0024 -0.0009 + 0.0068 0.0031 0.0017 -0.0001 -0.0024 + -0.0072 + 8. (0.98969) BD ( 1) C 3 - H 20 + ( 60.19%) 0.7758* C 3 s( 28.98%)p 2.45( 70.92%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0003 -0.5383 0.0093 0.0039 -0.0004 + 0.6714 -0.0088 -0.0102 -0.4018 0.0026 + 0.0055 -0.3111 0.0021 0.0050 0.0177 + 0.0057 0.0140 0.0035 -0.0083 -0.0012 + -0.0104 -0.0021 0.0087 0.0002 0.0064 + -0.0035 0.0011 -0.0026 0.0062 0.0010 + -0.0042 + ( 39.81%) 0.6309* H 20 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0017 -0.0006 -0.0142 0.0086 + 0.0070 + 9. (0.99148) BD ( 1) C 4 - C 5 + ( 50.48%) 0.7105* C 4 s( 35.56%)p 1.81( 64.28%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5963 0.0069 -0.0001 -0.0000 + 0.6568 0.0318 -0.0053 -0.3595 0.0097 + 0.0023 -0.2848 -0.0032 0.0018 -0.0276 + -0.0023 -0.0165 -0.0031 0.0152 -0.0009 + 0.0023 0.0062 -0.0097 -0.0015 0.0056 + -0.0041 0.0007 -0.0039 0.0056 0.0018 + -0.0051 + ( 49.52%) 0.7037* C 5 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5961 0.0070 0.0009 0.0000 + -0.6284 -0.0045 0.0050 0.4062 0.0339 + -0.0029 0.2864 0.0138 -0.0023 -0.0139 + -0.0088 -0.0169 -0.0044 0.0094 0.0027 + 0.0179 0.0015 -0.0159 -0.0010 -0.0056 + 0.0028 -0.0011 0.0017 -0.0067 0.0018 + 0.0048 + 10. (0.79558) BD ( 2) C 4 - C 5 + ( 59.57%) 0.7718* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0001 0.0041 0.0009 0.0001 0.0000 + 0.2016 -0.0053 0.0038 -0.3491 0.0079 + -0.0063 0.9144 -0.0209 0.0171 -0.0019 + -0.0024 -0.0015 0.0021 -0.0084 -0.0051 + -0.0034 -0.0017 -0.0066 -0.0050 -0.0089 + -0.0067 0.0101 0.0032 0.0041 0.0011 + -0.0007 + ( 40.43%) 0.6359* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + 0.0000 0.0015 0.0005 0.0002 0.0000 + 0.1990 -0.0035 0.0036 -0.3416 0.0048 + -0.0057 0.9179 -0.0128 0.0161 0.0042 + 0.0046 -0.0125 -0.0091 -0.0043 0.0025 + -0.0043 -0.0006 0.0027 0.0062 -0.0092 + -0.0066 0.0116 0.0018 0.0040 0.0007 + 0.0003 + 11. (0.98725) BD ( 1) C 4 - H 21 + ( 60.68%) 0.7790* C 4 s( 28.40%)p 2.52( 71.51%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5328 -0.0113 -0.0033 0.0002 + 0.0739 -0.0023 -0.0016 0.7928 -0.0183 + -0.0071 0.2840 -0.0062 -0.0027 -0.0016 + 0.0031 0.0055 0.0001 0.0082 0.0047 + -0.0242 -0.0052 0.0032 -0.0045 -0.0082 + -0.0028 -0.0063 -0.0066 -0.0013 -0.0025 + -0.0007 + ( 39.32%) 0.6271* H 21 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0016 0.0010 -0.0014 -0.0217 + -0.0080 + 12. (0.99151) BD ( 1) C 5 - C 6 + ( 49.56%) 0.7040* C 5 s( 35.56%)p 1.81( 64.30%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5962 0.0070 0.0016 -0.0000 + -0.0462 0.0243 0.0008 -0.7524 -0.0234 + 0.0054 -0.2709 -0.0138 0.0017 0.0134 + -0.0015 0.0018 0.0005 0.0179 0.0048 + -0.0209 -0.0083 -0.0170 -0.0012 0.0055 + 0.0008 0.0033 0.0069 0.0008 -0.0005 + 0.0057 + ( 50.44%) 0.7102* C 6 s( 35.58%)p 1.81( 64.28%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5964 0.0065 0.0010 0.0001 + 0.0974 0.0270 -0.0008 0.7527 0.0206 + -0.0058 0.2561 0.0017 -0.0020 -0.0062 + 0.0052 -0.0033 0.0027 0.0205 0.0036 + -0.0240 -0.0079 -0.0115 -0.0023 -0.0051 + -0.0013 -0.0042 -0.0054 0.0017 -0.0044 + -0.0046 + 13. (0.98918) BD ( 1) C 5 - H 22 + ( 60.07%) 0.7751* C 5 s( 28.83%)p 2.47( 71.08%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5368 -0.0094 -0.0022 0.0003 + 0.7491 -0.0157 -0.0075 0.3859 -0.0080 + -0.0038 -0.0196 0.0004 0.0003 0.0191 + 0.0067 0.0035 -0.0008 -0.0079 0.0003 + 0.0136 0.0049 -0.0042 -0.0055 0.0007 + -0.0098 -0.0054 -0.0058 0.0034 0.0003 + 0.0041 + ( 39.93%) 0.6319* H 22 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0000 0.0009 -0.0211 -0.0108 + 0.0006 + 14. (0.99182) BD ( 1) C 6 - C 7 + ( 50.26%) 0.7090* C 6 s( 36.01%)p 1.77( 63.85%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6000 0.0058 0.0017 -0.0004 + -0.6988 -0.0115 0.0066 -0.3858 -0.0317 + 0.0024 0.0074 -0.0093 -0.0006 0.0185 + 0.0081 -0.0053 0.0009 0.0007 -0.0008 + 0.0220 0.0037 -0.0192 -0.0037 0.0002 + 0.0058 0.0036 0.0005 -0.0007 0.0011 + -0.0077 + ( 49.74%) 0.7052* C 7 s( 36.70%)p 1.72( 63.16%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6056 0.0150 0.0033 -0.0001 + 0.7098 0.0313 -0.0011 0.3549 -0.0102 + -0.0027 -0.0260 -0.0103 -0.0014 0.0283 + 0.0041 0.0019 -0.0011 0.0050 -0.0031 + 0.0043 0.0087 -0.0193 -0.0018 0.0011 + -0.0064 -0.0029 -0.0020 0.0001 0.0027 + 0.0064 + 15. (0.82651) BD ( 2) C 6 - C 7 + ( 58.60%) 0.7655* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 0.0022 0.0004 -0.0006 0.0001 + 0.1994 -0.0050 0.0040 -0.3401 0.0079 + -0.0064 0.9183 -0.0219 0.0174 0.0032 + 0.0036 -0.0080 -0.0081 0.0013 -0.0000 + -0.0011 -0.0016 0.0045 0.0038 -0.0095 + -0.0054 0.0107 0.0018 0.0054 0.0014 + 0.0008 + ( 41.40%) 0.6434* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + -0.0000 0.0009 0.0007 -0.0006 0.0000 + 0.2023 -0.0032 0.0038 -0.3391 0.0060 + -0.0067 0.9180 -0.0145 0.0184 0.0022 + -0.0029 0.0043 0.0109 0.0083 0.0077 + 0.0049 0.0049 0.0048 0.0009 -0.0097 + -0.0081 0.0115 0.0034 0.0034 0.0004 + -0.0009 + 16. (0.98812) BD ( 1) C 6 - H 23 + ( 60.62%) 0.7786* C 6 s( 28.36%)p 2.52( 71.54%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5324 -0.0112 -0.0029 0.0003 + 0.6780 -0.0156 -0.0063 -0.4072 0.0092 + 0.0032 -0.2993 0.0068 0.0026 -0.0230 + -0.0056 -0.0098 -0.0046 0.0005 0.0031 + 0.0086 0.0034 0.0035 -0.0036 0.0086 + -0.0056 0.0015 -0.0008 0.0067 0.0014 + -0.0008 + ( 39.38%) 0.6276* H 23 s( 99.95%)p 0.00( 0.05%) + 0.9997 0.0009 0.0010 -0.0185 0.0114 + 0.0083 + 17. (0.98850) BD ( 1) C 7 - H 24 + ( 60.24%) 0.7761* C 7 s( 29.03%)p 2.44( 70.88%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0003 -0.5387 0.0081 -0.0004 -0.0004 + 0.0736 -0.0022 0.0003 0.7916 -0.0156 + -0.0036 0.2767 -0.0054 -0.0007 -0.0052 + 0.0000 -0.0058 -0.0001 -0.0071 -0.0064 + 0.0202 0.0091 -0.0001 0.0035 -0.0093 + -0.0025 -0.0068 -0.0071 -0.0021 -0.0021 + -0.0006 + ( 39.76%) 0.6306* H 24 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0009 -0.0007 -0.0031 -0.0224 + -0.0078 + 18. (0.97626) BD ( 1) C 8 - C 9 + ( 52.86%) 0.7270* C 8 s( 33.89%)p 1.95( 66.08%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0006 0.5821 -0.0033 0.0002 -0.0001 + -0.2711 -0.0145 -0.0019 0.6757 -0.0039 + 0.0024 -0.3612 0.0046 -0.0024 -0.0059 + -0.0054 0.0044 0.0025 -0.0099 -0.0065 + -0.0075 -0.0055 -0.0036 -0.0018 0.0035 + 0.0008 -0.0007 0.0021 0.0030 0.0031 + 0.0004 + ( 47.14%) 0.6866* C 9 s( 33.68%)p 1.96( 66.12%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0004 0.5804 0.0011 -0.0011 0.0002 + 0.3240 0.0181 -0.0024 -0.6659 -0.0087 + 0.0079 0.3351 0.0029 -0.0052 -0.0173 + -0.0027 0.0085 0.0016 -0.0280 -0.0007 + -0.0229 -0.0007 -0.0098 -0.0006 -0.0080 + -0.0019 0.0016 -0.0066 -0.0064 -0.0062 + 0.0001 + 19. (0.98422) BD ( 1) C 8 - C 19 + ( 52.47%) 0.7244* C 8 s( 32.51%)p 2.07( 67.44%)d 0.00( 0.05%) + f 0.00( 0.00%) + 0.0001 0.5702 -0.0045 -0.0016 -0.0002 + -0.5350 -0.0083 0.0002 -0.5378 0.0074 + -0.0024 0.3143 -0.0052 0.0011 0.0169 + 0.0058 -0.0089 -0.0038 -0.0054 -0.0047 + 0.0012 -0.0015 -0.0033 -0.0025 -0.0037 + 0.0005 0.0011 -0.0001 0.0029 0.0009 + -0.0032 + ( 47.53%) 0.6894* C 19 s( 34.06%)p 1.93( 65.75%)d 0.00( 0.17%) + f 0.00( 0.02%) + 0.0003 0.5836 -0.0020 -0.0033 -0.0000 + 0.5479 0.0218 -0.0086 0.5052 0.0024 + -0.0081 -0.3183 -0.0023 0.0048 0.0260 + 0.0047 -0.0161 -0.0029 -0.0235 -0.0005 + -0.0038 0.0012 -0.0129 -0.0006 0.0084 + -0.0020 -0.0016 0.0010 -0.0082 -0.0035 + 0.0063 + 20. (0.98984) BD ( 1) C 9 - C 10 + ( 49.61%) 0.7043* C 9 s( 37.36%)p 1.67( 62.50%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0001 0.6110 0.0167 0.0039 -0.0002 + -0.7751 -0.0181 0.0017 0.1517 0.0245 + 0.0047 -0.0044 -0.0116 -0.0028 -0.0000 + -0.0061 -0.0057 0.0030 -0.0021 0.0012 + 0.0296 0.0042 -0.0183 -0.0021 0.0016 + 0.0067 -0.0018 0.0006 0.0017 -0.0053 + 0.0048 + ( 50.39%) 0.7099* C 10 s( 36.43%)p 1.74( 63.43%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6034 0.0143 0.0049 0.0003 + 0.7856 0.0229 -0.0006 -0.1266 0.0163 + 0.0041 0.0130 -0.0099 -0.0032 -0.0208 + 0.0020 0.0075 -0.0023 -0.0037 0.0028 + 0.0209 0.0075 -0.0173 -0.0017 0.0010 + -0.0066 0.0010 -0.0006 -0.0014 0.0071 + -0.0022 + 21. (0.83854) BD ( 2) C 9 - C 10 + ( 41.67%) 0.6455* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0007 -0.0019 -0.0012 0.0000 + 0.0899 -0.0010 0.0028 0.4822 -0.0096 + 0.0131 0.8705 -0.0138 0.0219 -0.0052 + -0.0065 -0.0109 -0.0102 0.0008 -0.0010 + 0.0030 -0.0027 0.0048 0.0019 -0.0061 + -0.0007 -0.0147 0.0075 -0.0029 0.0021 + 0.0013 + ( 58.33%) 0.7637* C 10 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0050 -0.0004 -0.0011 0.0002 + 0.0688 -0.0015 0.0013 0.4917 -0.0126 + 0.0128 0.8671 -0.0175 0.0205 -0.0016 + 0.0054 0.0051 0.0067 -0.0035 -0.0037 + 0.0050 0.0021 0.0080 0.0024 -0.0057 + -0.0048 -0.0138 0.0075 -0.0006 -0.0016 + 0.0029 + 22. (0.98948) BD ( 1) C 9 - H 25 + ( 60.22%) 0.7760* C 9 s( 28.86%)p 2.46( 71.05%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0003 0.5371 -0.0099 -0.0033 0.0004 + 0.5322 -0.0071 -0.0080 0.5465 -0.0054 + -0.0076 -0.3582 0.0026 0.0058 0.0204 + 0.0035 -0.0134 -0.0022 -0.0134 -0.0009 + 0.0002 -0.0014 -0.0068 0.0008 0.0066 + -0.0020 -0.0004 0.0014 -0.0068 -0.0019 + 0.0035 + ( 39.78%) 0.6307* H 25 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0020 0.0005 -0.0113 -0.0113 + 0.0078 + 23. (0.98752) BD ( 1) C 10 - C 11 + ( 49.63%) 0.7045* C 10 s( 35.23%)p 1.83( 64.57%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5935 -0.0020 -0.0017 -0.0004 + -0.5399 -0.0189 0.0065 -0.4962 -0.0022 + 0.0075 0.3278 0.0012 -0.0052 0.0308 + 0.0017 -0.0188 -0.0013 -0.0214 -0.0000 + -0.0043 0.0011 -0.0107 0.0000 -0.0064 + 0.0021 0.0009 -0.0001 0.0082 0.0038 + -0.0059 + ( 50.37%) 0.7098* C 11 s( 33.68%)p 1.97( 66.27%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5804 0.0022 -0.0005 0.0003 + 0.5164 0.0074 0.0032 0.5402 -0.0094 + 0.0019 -0.3224 0.0095 -0.0021 0.0076 + 0.0097 -0.0074 -0.0051 -0.0069 -0.0054 + 0.0031 0.0000 -0.0083 -0.0030 0.0028 + -0.0008 -0.0008 0.0003 -0.0039 -0.0016 + 0.0023 + 24. (0.98714) BD ( 1) C 10 - H 26 + ( 60.71%) 0.7792* C 10 s( 28.26%)p 2.54( 71.66%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5315 -0.0112 -0.0035 0.0001 + -0.2887 0.0062 0.0043 0.7029 -0.0096 + -0.0093 -0.3727 0.0031 0.0059 -0.0141 + -0.0019 0.0073 0.0017 -0.0153 -0.0025 + -0.0118 -0.0041 -0.0045 0.0007 0.0062 + 0.0012 -0.0006 0.0057 0.0039 0.0034 + -0.0008 + ( 39.29%) 0.6268* H 26 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0025 0.0009 0.0065 -0.0142 + 0.0083 + 25. (0.98641) BD ( 1) C 11 - C 12 + ( 49.64%) 0.7046* C 11 s( 32.51%)p 2.07( 67.41%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5701 -0.0023 0.0009 -0.0001 + -0.8069 -0.0112 0.0119 0.1500 0.0021 + -0.0022 -0.0150 -0.0002 0.0003 -0.0074 + -0.0044 0.0016 0.0002 0.0036 -0.0012 + 0.0187 0.0118 -0.0102 -0.0073 0.0004 + 0.0076 -0.0013 0.0006 0.0027 -0.0070 + 0.0042 + ( 50.36%) 0.7096* C 12 s( 32.24%)p 2.10( 67.68%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5678 -0.0039 0.0005 -0.0001 + 0.8085 0.0107 -0.0141 -0.1504 -0.0019 + 0.0026 0.0149 0.0002 -0.0003 -0.0084 + -0.0027 0.0003 0.0006 -0.0024 0.0013 + 0.0222 0.0068 -0.0093 -0.0055 -0.0004 + -0.0080 0.0015 0.0007 0.0008 0.0065 + -0.0040 + 26. (0.98758) BD ( 1) C 11 - C 18 + ( 50.41%) 0.7100* C 11 s( 33.74%)p 1.96( 66.22%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5808 0.0031 -0.0009 0.0002 + 0.2755 0.0098 0.0029 -0.6929 0.0058 + -0.0029 0.3256 -0.0087 0.0023 -0.0081 + -0.0068 0.0055 0.0026 -0.0085 -0.0068 + -0.0053 -0.0063 -0.0057 -0.0025 -0.0028 + 0.0003 0.0007 -0.0029 -0.0019 -0.0025 + 0.0006 + ( 49.59%) 0.7042* C 18 s( 35.20%)p 1.84( 64.60%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5932 -0.0034 -0.0032 -0.0006 + -0.3125 -0.0195 0.0047 0.6551 0.0107 + -0.0112 -0.3443 -0.0026 0.0057 -0.0173 + -0.0044 0.0084 0.0024 -0.0289 -0.0016 + -0.0215 -0.0027 -0.0122 0.0002 0.0074 + 0.0003 -0.0012 0.0058 0.0056 0.0074 + -0.0009 + 27. (0.78045) BD ( 2) C 11 - C 18 + ( 39.75%) 0.6304* C 11 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.04%) + f 0.00( 0.01%) + 0.0001 0.0074 0.0008 0.0008 0.0001 + 0.0729 -0.0020 -0.0026 0.4527 0.0048 + 0.0044 0.8883 -0.0040 0.0074 0.0043 + 0.0030 0.0110 0.0049 -0.0006 -0.0077 + 0.0024 0.0062 0.0008 0.0094 -0.0056 + -0.0017 -0.0093 0.0050 -0.0009 0.0002 + 0.0006 + ( 60.25%) 0.7762* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0022 0.0007 0.0014 0.0000 + 0.0746 -0.0022 0.0008 0.4898 -0.0087 + 0.0068 0.8681 -0.0129 0.0132 0.0019 + 0.0027 0.0029 0.0036 0.0063 0.0027 + -0.0067 -0.0012 -0.0103 -0.0042 -0.0057 + 0.0005 -0.0156 0.0051 -0.0038 0.0021 + -0.0002 + 28. (0.98736) BD ( 1) C 12 - C 13 + ( 51.03%) 0.7144* C 12 s( 33.85%)p 1.95( 66.11%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5818 0.0019 -0.0007 0.0001 + -0.5223 -0.0067 -0.0046 -0.6188 0.0103 + -0.0024 -0.0725 0.0053 -0.0014 0.0153 + 0.0070 0.0034 0.0000 0.0014 0.0016 + 0.0002 -0.0012 -0.0089 -0.0029 0.0005 + 0.0017 0.0029 0.0002 -0.0015 0.0032 + -0.0024 + ( 48.97%) 0.6998* C 13 s( 35.31%)p 1.83( 64.49%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5942 -0.0023 -0.0015 -0.0004 + 0.5435 0.0214 -0.0058 0.5762 0.0027 + -0.0096 0.1299 -0.0001 -0.0013 0.0321 + 0.0067 0.0061 0.0010 0.0081 0.0011 + -0.0064 -0.0007 -0.0243 -0.0012 -0.0032 + -0.0050 -0.0063 -0.0006 0.0030 -0.0064 + 0.0059 + 29. (0.81235) BD ( 2) C 12 - C 13 + ( 51.97%) 0.7209* C 12 s( 0.01%)p99.99( 99.96%)d 1.53( 0.02%) + f 1.24( 0.01%) + -0.0000 -0.0106 -0.0007 0.0002 -0.0000 + -0.0297 -0.0032 -0.0024 -0.1014 -0.0048 + 0.0010 0.9941 0.0028 0.0059 0.0016 + 0.0022 -0.0083 -0.0065 -0.0001 -0.0070 + 0.0002 -0.0003 -0.0012 -0.0021 -0.0113 + 0.0011 0.0032 0.0002 -0.0007 0.0004 + 0.0003 + ( 48.03%) 0.6930* C 13 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + -0.0002 -0.0098 -0.0017 -0.0002 -0.0000 + -0.0549 0.0006 -0.0006 -0.1599 0.0035 + -0.0031 0.9850 -0.0115 0.0173 -0.0031 + -0.0001 0.0049 0.0001 0.0132 0.0088 + 0.0021 0.0009 0.0056 0.0018 -0.0171 + 0.0032 0.0067 0.0011 0.0043 0.0008 + -0.0005 + 30. (0.98731) BD ( 1) C 12 - C 17 + ( 51.04%) 0.7144* C 12 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5817 0.0019 -0.0006 0.0001 + -0.2678 -0.0098 -0.0036 0.7639 -0.0073 + 0.0035 0.0760 -0.0056 0.0014 -0.0116 + -0.0046 -0.0024 0.0004 0.0020 0.0012 + -0.0101 -0.0057 -0.0091 -0.0029 -0.0007 + 0.0006 -0.0033 -0.0008 -0.0009 0.0036 + -0.0017 + ( 48.96%) 0.6997* C 17 s( 35.33%)p 1.82( 64.47%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5944 -0.0024 -0.0016 -0.0004 + 0.3037 0.0190 -0.0022 -0.7364 -0.0100 + 0.0108 -0.0978 0.0005 0.0019 -0.0198 + -0.0046 -0.0021 -0.0009 0.0084 0.0012 + -0.0263 -0.0050 -0.0247 -0.0013 0.0025 + -0.0025 0.0081 0.0021 0.0014 -0.0083 + 0.0030 + 31. (0.99097) BD ( 1) C 13 - C 14 + ( 50.12%) 0.7079* C 13 s( 36.16%)p 1.76( 63.71%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6011 0.0155 0.0045 0.0003 + -0.7870 -0.0229 0.0002 0.1280 -0.0203 + -0.0045 -0.0170 -0.0026 -0.0017 -0.0225 + 0.0010 -0.0011 0.0010 0.0007 -0.0008 + 0.0180 0.0096 -0.0184 -0.0013 0.0013 + 0.0070 0.0001 -0.0007 -0.0006 -0.0064 + 0.0010 + ( 49.88%) 0.7063* C 14 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0055 0.0022 -0.0003 + 0.7812 0.0194 -0.0071 -0.1674 -0.0297 + -0.0004 0.0108 -0.0034 -0.0002 -0.0017 + -0.0057 0.0025 -0.0005 0.0009 -0.0005 + 0.0285 0.0052 -0.0209 -0.0016 -0.0002 + -0.0078 0.0018 0.0004 0.0003 0.0053 + -0.0052 + 32. (0.98899) BD ( 1) C 13 - H 27 + ( 60.33%) 0.7767* C 13 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5330 0.0102 0.0033 -0.0002 + -0.2809 0.0067 0.0043 0.7901 -0.0096 + -0.0112 0.1074 0.0004 -0.0020 0.0150 + 0.0042 0.0017 0.0011 -0.0052 -0.0015 + 0.0150 0.0064 0.0116 0.0016 -0.0026 + 0.0030 -0.0077 -0.0025 -0.0012 0.0046 + -0.0030 + ( 39.67%) 0.6298* H 27 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0016 -0.0009 0.0062 -0.0168 + -0.0029 + 33. (0.99145) BD ( 1) C 14 - C 15 + ( 50.12%) 0.7079* C 14 s( 35.69%)p 1.80( 64.16%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5974 0.0074 0.0002 0.0000 + -0.2996 -0.0317 0.0026 0.7368 0.0125 + -0.0046 0.0881 -0.0000 -0.0003 -0.0095 + -0.0075 -0.0010 -0.0011 0.0076 0.0003 + -0.0298 -0.0012 -0.0173 -0.0020 -0.0020 + 0.0043 -0.0071 -0.0017 -0.0015 0.0065 + -0.0013 + ( 49.88%) 0.7063* C 15 s( 35.63%)p 1.80( 64.24%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5969 0.0063 0.0009 -0.0001 + 0.2454 -0.0176 -0.0021 -0.7572 -0.0317 + 0.0058 -0.0857 -0.0050 0.0007 -0.0226 + -0.0036 -0.0019 -0.0006 0.0055 0.0014 + -0.0126 -0.0089 -0.0205 -0.0022 0.0020 + -0.0024 0.0067 0.0022 0.0011 -0.0043 + 0.0052 + 34. (0.82383) BD ( 2) C 14 - C 15 + ( 51.45%) 0.7173* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 0.0002 -0.0002 -0.0002 0.0000 + -0.0430 0.0010 -0.0013 -0.1360 0.0027 + -0.0025 0.9891 -0.0200 0.0185 -0.0008 + -0.0009 0.0045 0.0008 0.0093 0.0099 + 0.0015 0.0010 0.0024 0.0025 -0.0152 + 0.0014 0.0049 0.0011 -0.0017 -0.0002 + 0.0001 + ( 48.55%) 0.6968* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 -0.0008 -0.0001 -0.0003 -0.0000 + -0.0429 0.0010 -0.0009 -0.1266 0.0030 + -0.0024 0.9904 -0.0192 0.0186 -0.0009 + -0.0006 0.0104 0.0071 -0.0047 -0.0083 + -0.0014 -0.0013 -0.0002 -0.0014 -0.0153 + 0.0018 0.0053 -0.0004 0.0002 0.0001 + 0.0002 + 35. (0.98863) BD ( 1) C 14 - H 28 + ( 60.45%) 0.7775* C 14 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5325 0.0109 0.0025 -0.0003 + 0.5428 -0.0126 -0.0056 0.6386 -0.0147 + -0.0056 0.1116 -0.0024 -0.0014 -0.0251 + -0.0062 -0.0031 -0.0013 -0.0022 -0.0015 + 0.0075 -0.0005 -0.0019 0.0056 -0.0041 + -0.0080 -0.0088 -0.0011 0.0027 -0.0010 + 0.0014 + ( 39.55%) 0.6289* H 28 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0008 -0.0010 -0.0145 -0.0178 + -0.0033 + 36. (0.99144) BD ( 1) C 15 - C 16 + ( 49.88%) 0.7062* C 15 s( 35.63%)p 1.80( 64.24%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5968 0.0064 0.0008 -0.0001 + 0.4979 -0.0052 -0.0040 0.6188 0.0359 + -0.0047 0.1011 0.0045 -0.0008 0.0251 + 0.0086 0.0052 0.0010 0.0051 0.0013 + 0.0057 -0.0042 -0.0203 -0.0021 -0.0023 + -0.0045 -0.0053 -0.0009 0.0025 -0.0065 + 0.0013 + ( 50.12%) 0.7080* C 16 s( 35.69%)p 1.80( 64.15%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5974 0.0074 0.0001 0.0000 + -0.5411 -0.0341 0.0040 -0.5804 -0.0003 + 0.0034 -0.1036 -0.0012 0.0004 0.0268 + 0.0063 0.0040 0.0014 0.0074 0.0001 + -0.0159 0.0042 -0.0171 -0.0019 0.0025 + 0.0064 0.0050 0.0000 -0.0026 0.0041 + -0.0051 + 37. (0.98897) BD ( 1) C 15 - H 29 + ( 60.37%) 0.7770* C 15 s( 28.68%)p 2.48( 71.23%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5354 0.0101 0.0017 -0.0003 + 0.8294 -0.0182 -0.0085 -0.1543 0.0034 + 0.0016 0.0158 -0.0003 -0.0002 0.0089 + 0.0029 0.0001 -0.0003 0.0034 -0.0001 + -0.0234 -0.0074 0.0001 0.0055 -0.0006 + -0.0124 0.0024 0.0012 0.0019 0.0022 + -0.0014 + ( 39.63%) 0.6295* H 29 s( 99.94%)p 0.00( 0.06%) + -0.9997 0.0004 -0.0010 -0.0232 0.0043 + -0.0005 + 38. (0.99098) BD ( 1) C 16 - C 17 + ( 49.88%) 0.7063* C 16 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0055 0.0023 -0.0003 + 0.7890 0.0287 -0.0064 -0.1247 0.0207 + 0.0029 0.0182 0.0043 -0.0002 -0.0180 + 0.0008 0.0003 0.0007 0.0010 -0.0006 + 0.0224 0.0077 -0.0210 -0.0015 -0.0005 + -0.0079 0.0012 0.0007 0.0003 0.0070 + -0.0025 + ( 50.12%) 0.7079* C 17 s( 36.17%)p 1.76( 63.70%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6012 0.0155 0.0046 0.0003 + -0.7805 -0.0141 0.0015 0.1636 0.0272 + 0.0040 -0.0114 0.0019 0.0019 0.0045 + -0.0072 0.0034 -0.0008 0.0004 -0.0007 + 0.0283 0.0065 -0.0184 -0.0013 -0.0007 + 0.0066 -0.0026 -0.0005 -0.0005 -0.0038 + 0.0053 + 39. (0.83202) BD ( 2) C 16 - C 17 + ( 51.40%) 0.7169* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0021 0.0004 0.0005 -0.0001 + -0.0431 0.0013 -0.0001 -0.1385 0.0031 + -0.0027 0.9888 -0.0194 0.0183 0.0002 + -0.0013 0.0074 0.0078 -0.0079 -0.0065 + -0.0012 -0.0013 -0.0015 -0.0010 -0.0157 + 0.0024 0.0051 0.0025 0.0007 0.0003 + -0.0002 + ( 48.60%) 0.6971* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0006 0.0004 0.0007 -0.0000 + -0.0452 0.0016 -0.0019 -0.1492 0.0044 + -0.0046 0.9870 -0.0168 0.0237 0.0007 + 0.0019 -0.0058 -0.0128 -0.0073 -0.0005 + -0.0041 0.0018 -0.0041 -0.0009 -0.0160 + 0.0010 0.0065 -0.0008 -0.0036 -0.0007 + 0.0007 + 40. (0.98863) BD ( 1) C 16 - H 30 + ( 60.44%) 0.7775* C 16 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5325 -0.0109 -0.0025 0.0003 + -0.2807 0.0065 0.0033 0.7913 -0.0183 + -0.0073 0.0998 -0.0022 -0.0012 -0.0137 + -0.0050 -0.0030 -0.0003 0.0025 0.0015 + -0.0224 -0.0038 0.0017 -0.0057 -0.0035 + 0.0045 -0.0112 -0.0027 -0.0006 0.0018 + -0.0003 + ( 39.56%) 0.6289* H 30 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0008 0.0010 0.0073 -0.0219 + -0.0028 + 41. (0.98899) BD ( 1) C 17 - H 31 + ( 60.31%) 0.7766* C 17 s( 28.41%)p 2.52( 71.51%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5329 -0.0101 -0.0033 0.0002 + 0.5423 -0.0097 -0.0077 0.6373 -0.0067 + -0.0087 0.1209 -0.0000 -0.0023 0.0211 + 0.0073 0.0040 0.0015 0.0049 0.0012 + -0.0011 -0.0021 -0.0115 -0.0015 -0.0029 + -0.0054 -0.0060 -0.0009 0.0030 -0.0048 + 0.0026 + ( 39.69%) 0.6300* H 31 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0014 0.0009 -0.0117 -0.0135 + -0.0033 + 42. (0.99125) BD ( 1) C 18 - C 19 + ( 50.43%) 0.7102* C 18 s( 36.41%)p 1.74( 63.45%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6032 0.0132 0.0033 -0.0000 + 0.7791 0.0173 -0.0034 -0.1613 -0.0249 + -0.0020 0.0224 0.0111 0.0014 0.0004 + -0.0062 -0.0050 0.0027 -0.0018 0.0018 + 0.0293 0.0058 -0.0183 -0.0023 -0.0012 + -0.0060 0.0015 0.0009 -0.0014 0.0051 + -0.0057 + ( 49.57%) 0.7040* C 19 s( 36.95%)p 1.70( 62.91%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6077 0.0143 0.0029 -0.0001 + -0.7805 -0.0286 0.0025 0.1359 -0.0173 + -0.0027 -0.0166 0.0116 0.0015 -0.0189 + 0.0009 0.0060 -0.0015 -0.0060 0.0028 + 0.0201 0.0087 -0.0183 -0.0024 -0.0002 + 0.0065 -0.0008 0.0008 0.0009 -0.0071 + 0.0020 + 43. (0.98694) BD ( 1) C 18 - H 32 + ( 60.66%) 0.7789* C 18 s( 28.33%)p 2.53( 71.59%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5322 0.0086 0.0005 -0.0006 + 0.5358 -0.0116 -0.0025 0.5500 -0.0100 + -0.0035 -0.3550 0.0057 -0.0002 -0.0201 + -0.0072 0.0115 0.0042 0.0008 0.0058 + -0.0009 0.0022 -0.0022 0.0020 0.0095 + -0.0042 0.0000 0.0036 -0.0070 0.0005 + 0.0019 + ( 39.34%) 0.6272* H 32 s( 99.95%)p 0.00( 0.05%) + -0.9997 -0.0017 -0.0007 -0.0158 -0.0140 + 0.0100 + 44. (0.98821) BD ( 1) C 19 - H 33 + ( 60.26%) 0.7763* C 19 s( 28.91%)p 2.46( 71.00%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0003 -0.5376 0.0078 0.0000 -0.0004 + -0.2877 0.0066 0.0011 0.7045 -0.0142 + -0.0037 -0.3614 0.0071 0.0018 0.0134 + 0.0042 -0.0087 -0.0019 0.0076 0.0064 + 0.0169 0.0051 -0.0037 0.0026 0.0109 + 0.0039 -0.0022 0.0074 0.0030 0.0004 + 0.0024 + ( 39.74%) 0.6304* H 33 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0009 -0.0009 0.0090 -0.0192 + 0.0101 + 45. (0.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0001 0.0000 -0.0000 -0.0000 + -0.0001 -0.0000 -0.0000 0.0009 0.0000 + -0.0000 0.0019 -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 + -0.0000 -0.0000 0.0000 0.0000 -0.0000 + 0.0000 + 46. (0.99950) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0004 -0.0000 0.0000 -0.0000 + -0.0002 0.0000 0.0000 0.0006 0.0000 + 0.0000 -0.0003 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 + 47. (0.99954) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0005 0.0000 + -0.0000 0.0003 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 + 48. (0.99959) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0001 -0.0000 -0.0000 0.0003 -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 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 49. (0.99960) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0003 -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 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 50. (0.99960) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0003 -0.0000 -0.0000 -0.0002 0.0000 + 0.0000 -0.0001 0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 51. (0.99955) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0002 0.0000 -0.0000 -0.0004 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 0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 + 52. (0.99950) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0004 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 -0.0000 0.0002 -0.0000 + 0.0000 -0.0005 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 + 53. (0.99954) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0001 -0.0000 -0.0000 0.0005 0.0000 + -0.0000 -0.0003 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 + 54. (0.99955) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0003 -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 -0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 55. (0.99953) CR ( 1) C 11 s(100.00%) + 1.0000 0.0001 0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 56. (0.99953) CR ( 1) C 12 s(100.00%) + 1.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 + 57. (0.99955) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0004 0.0000 + 0.0000 0.0001 -0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0000 + 0.0000 + 58. (0.99960) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0003 0.0000 + 0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 + 59. (0.99959) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0003 0.0000 0.0000 0.0001 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 60. (0.99960) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0003 -0.0000 + -0.0000 0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 + 61. (0.99955) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0002 -0.0000 -0.0000 0.0003 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 + 62. (0.99956) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0003 0.0000 + 0.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 + 63. (0.99955) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0001 -0.0000 0.0000 -0.0004 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 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 + 64. (0.10885) LP*( 1) C 1 s( 3.03%)p31.97( 96.75%)d 0.07( 0.20%) + f 0.01( 0.03%) + 0.0000 0.1739 0.0008 0.0006 0.0001 + 0.1342 -0.0027 -0.0016 -0.8662 0.0389 + -0.0013 0.4443 -0.0127 0.0028 0.0064 + -0.0001 0.0266 0.0020 0.0171 0.0060 + 0.0230 -0.0005 0.0150 0.0128 -0.0058 + -0.0012 0.0048 0.0069 0.0009 0.0058 + -0.0118 + 65. (0.41116) LP*( 1) C 19 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.04%) + -0.0000 0.0019 0.0000 0.0009 0.0000 + 0.0661 0.0002 0.0012 0.4775 -0.0075 + 0.0081 0.8755 -0.0124 0.0162 -0.0002 + -0.0034 -0.0018 -0.0074 0.0043 0.0053 + -0.0039 -0.0039 -0.0068 -0.0048 -0.0068 + -0.0043 -0.0152 0.0077 -0.0004 -0.0011 + 0.0024 + 66. (0.00160) RY*( 1) C 1 s( 0.75%)p99.99( 89.60%)d12.76( 9.59%) + f 0.07( 0.05%) + -0.0000 -0.0164 0.0837 0.0157 0.0008 + 0.0061 0.2231 -0.0145 -0.0246 -0.9128 + 0.0992 0.0218 -0.0421 0.0082 0.0229 + 0.0124 0.2923 -0.0096 0.0440 0.0029 + -0.0714 0.0509 -0.0040 -0.0079 0.0016 + 0.0041 0.0090 0.0035 -0.0141 -0.0084 + 0.0126 + 67. (0.00121) RY*( 2) C 1 s( 0.07%)p99.99( 96.17%)d50.06( 3.65%) + f 1.40( 0.10%) + 0.0000 -0.0005 0.0246 -0.0110 -0.0009 + -0.0158 -0.7945 -0.0265 -0.0106 -0.2089 + -0.0044 0.0103 0.5329 -0.0404 -0.1765 + 0.0015 0.0508 0.0007 -0.0167 0.0134 + 0.0479 0.0052 0.0047 0.0001 -0.0183 + -0.0220 -0.0049 0.0051 -0.0107 -0.0035 + 0.0053 + 68. (0.00051) RY*( 3) C 1 s( 0.03%)p99.99( 95.20%)d99.99( 4.68%) + f 3.40( 0.09%) + -0.0000 -0.0014 0.0003 0.0163 0.0015 + 0.0230 0.5475 0.0040 0.0040 0.1026 + 0.0138 0.0183 0.7994 -0.0393 -0.1418 + 0.1317 0.0426 -0.0024 -0.0473 -0.0421 + 0.0471 -0.0355 0.0032 0.0055 0.0034 + 0.0087 0.0032 -0.0056 -0.0006 0.0247 + 0.0134 + 69. (0.00012) RY*( 4) C 1 s( 66.34%)p 0.05( 3.52%)d 0.37( 24.34%) + f 0.09( 5.80%) + -0.0000 -0.0087 0.7799 -0.2322 -0.0334 + 0.0129 0.0601 -0.0978 -0.0193 -0.0684 + -0.1170 -0.0076 -0.0323 -0.0452 -0.2151 + -0.0458 -0.4132 -0.0109 0.0205 0.1089 + 0.0951 -0.0324 -0.0409 -0.0109 0.0050 + 0.0342 -0.0162 0.0004 -0.1596 -0.1681 + 0.0532 + 70. (0.00010) RY*( 5) C 1 s( 7.30%)p 1.53( 11.17%)d 9.35( 68.20%) + f 1.83( 13.33%) + 71. (0.00006) RY*( 6) C 1 s( 30.52%)p 0.15( 4.53%)d 1.94( 59.11%) + f 0.19( 5.84%) + 72. (0.00005) RY*( 7) C 1 s( 1.06%)p41.20( 43.64%)d30.56( 32.37%) + f21.64( 22.92%) + 73. (0.00004) RY*( 8) C 1 s( 28.69%)p 0.28( 7.98%)d 1.86( 53.24%) + f 0.35( 10.09%) + 74. (0.00003) RY*( 9) C 1 s( 1.51%)p40.42( 61.20%)d17.12( 25.92%) + f 7.51( 11.37%) + 75. (0.00001) RY*(10) C 1 s( 0.15%)p99.99( 68.96%)d99.99( 30.84%) + f 0.31( 0.05%) + 76. (0.00001) RY*(11) C 1 s( 0.39%)p31.67( 12.43%)d99.99( 85.32%) + f 4.73( 1.86%) + 77. (0.00001) RY*(12) C 1 s( 2.64%)p16.20( 42.82%)d13.04( 34.47%) + f 7.59( 20.07%) + 78. (0.00001) RY*(13) C 1 s( 0.60%)p 1.11( 0.67%)d99.99( 98.59%) + f 0.25( 0.15%) + 79. (0.00001) RY*(14) C 1 s( 0.49%)p 7.95( 3.90%)d99.99( 93.46%) + f 4.36( 2.14%) + 80. (0.00000) RY*(15) C 1 s( 99.07%)p 0.00( 0.44%)d 0.00( 0.30%) + f 0.00( 0.18%) + 81. (0.00001) RY*(16) C 1 s( 7.21%)p 0.49( 3.50%)d12.13( 87.40%) + f 0.26( 1.89%) + 82. (0.00001) RY*(17) C 1 s( 11.93%)p 0.48( 5.78%)d 6.80( 81.06%) + f 0.10( 1.23%) + 83. (0.00000) RY*(18) C 1 s( 1.31%)p 4.42( 5.79%)d70.48( 92.18%) + f 0.56( 0.73%) + 84. (0.00000) RY*(19) C 1 s( 23.11%)p 0.22( 5.12%)d 3.05( 70.52%) + f 0.05( 1.25%) + 85. (0.00000) RY*(20) C 1 s( 0.03%)p32.94( 0.90%)d14.92( 0.41%) + f99.99( 98.67%) + 86. (0.00001) RY*(21) C 1 s( 0.02%)p15.55( 0.37%)d27.08( 0.65%) + f99.99( 98.95%) + 87. (0.00000) RY*(22) C 1 s( 0.05%)p 9.89( 0.45%)d 7.42( 0.34%) + f99.99( 99.17%) + 88. (0.00000) RY*(23) C 1 s( 0.31%)p22.80( 7.07%)d 3.46( 1.07%) + f99.99( 91.54%) + 89. (0.00001) RY*(24) C 1 s( 2.80%)p 2.61( 7.30%)d 0.15( 0.43%) + f32.01( 89.48%) + 90. (0.00001) RY*(25) C 1 s( 0.15%)p99.99( 14.99%)d99.99( 36.09%) + f99.99( 48.78%) + 91. (0.00001) RY*(26) C 1 s( 13.61%)p 0.51( 6.97%)d 0.39( 5.26%) + f 5.45( 74.16%) + 92. (0.00348) RY*( 1) C 2 s( 1.43%)p63.00( 90.17%)d 5.80( 8.30%) + f 0.07( 0.10%) + 0.0000 0.0097 0.1152 0.0307 0.0031 + 0.0161 -0.7945 0.0502 0.0097 -0.5158 + 0.0108 -0.0054 0.0341 -0.0154 0.1080 + 0.1210 0.0436 0.0078 -0.0049 -0.0646 + -0.1205 0.1857 0.0098 -0.0385 -0.0253 + 0.0073 -0.0079 0.0031 -0.0004 -0.0143 + -0.0007 + 93. (0.00165) RY*( 2) C 2 s( 16.72%)p 4.27( 71.43%)d 0.68( 11.41%) + f 0.03( 0.44%) + 0.0000 -0.0020 0.4077 0.0308 -0.0056 + 0.0031 -0.4016 -0.0253 0.0052 0.7371 + -0.0746 0.0092 0.0424 -0.0385 -0.1895 + 0.2052 0.0902 -0.0177 0.0931 -0.0673 + -0.0404 -0.0386 0.0876 -0.0602 0.0028 + -0.0202 -0.0321 -0.0287 -0.0245 -0.0285 + 0.0268 + 94. (0.00063) RY*( 3) C 2 s( 1.08%)p32.41( 35.06%)d57.47( 62.17%) + f 1.55( 1.68%) + -0.0000 -0.0047 0.0544 0.0885 0.0006 + -0.0078 0.0480 0.0140 -0.0038 -0.2092 + 0.3020 0.0046 -0.4464 0.1173 -0.6519 + 0.3093 -0.1078 0.0294 0.1424 -0.0782 + 0.2348 -0.0293 0.0263 -0.0745 0.0812 + -0.0506 -0.0172 -0.0164 0.0717 -0.0409 + -0.0167 + 95. (0.00054) RY*( 4) C 2 s( 16.19%)p 3.17( 51.33%)d 1.93( 31.25%) + f 0.08( 1.23%) + 0.0000 0.0065 0.3875 -0.1081 -0.0067 + 0.0029 0.1625 -0.0146 -0.0077 -0.0608 + -0.2064 0.0025 -0.6536 -0.1144 0.1774 + -0.1929 0.2865 -0.2036 0.0975 -0.0688 + -0.1362 0.2859 0.0272 0.0710 -0.0476 + 0.0563 -0.0274 0.0531 -0.0364 -0.0120 + 0.0425 + 96. (0.00046) RY*( 5) C 2 s( 22.92%)p 0.80( 18.39%)d 2.51( 57.45%) + f 0.05( 1.24%) + 0.0000 -0.0008 0.4747 -0.0607 0.0111 + 0.0083 -0.0621 -0.3726 0.0100 -0.0969 + 0.1274 -0.0028 -0.0086 0.1240 0.2440 + -0.1233 -0.1280 0.0500 -0.1366 0.1064 + 0.5283 -0.3219 -0.2053 0.1614 0.0494 + -0.0217 0.0139 0.0548 0.0173 -0.0095 + 0.0771 + 97. (0.00031) RY*( 6) C 2 s( 31.90%)p 1.10( 35.03%)d 0.99( 31.69%) + f 0.04( 1.38%) + 0.0000 0.0077 0.5629 -0.0422 -0.0154 + -0.0104 0.3301 -0.0424 -0.0042 -0.2207 + 0.0157 -0.0015 0.4362 0.0149 -0.1896 + 0.1046 -0.2507 -0.0755 -0.1437 -0.0673 + -0.2777 0.2643 0.1683 -0.0315 -0.0021 + -0.0007 0.0240 -0.0052 -0.0350 -0.1009 + 0.0422 + 98. (0.00019) RY*( 7) C 2 s( 3.48%)p 2.33( 8.09%)d25.29( 87.94%) + f 0.14( 0.50%) + 0.0000 0.0047 -0.1239 0.1388 -0.0113 + -0.0032 -0.0278 -0.2701 0.0000 0.0448 + 0.0341 -0.0057 -0.0566 -0.0274 0.0782 + 0.2978 -0.1058 -0.1779 0.0702 0.5859 + -0.0159 0.2089 0.3567 0.4716 0.0103 + -0.0133 0.0096 0.0528 0.0078 0.0220 + -0.0361 + 99. (0.00012) RY*( 8) C 2 s( 0.77%)p31.78( 24.48%)d92.67( 71.39%) + f 4.36( 3.36%) + 0.0000 -0.0031 -0.0245 -0.0544 0.0643 + -0.0103 -0.0891 0.1005 0.0045 -0.0031 + -0.3934 0.0027 -0.0390 -0.2654 -0.1209 + -0.1217 -0.6386 -0.1293 0.3230 -0.1003 + 0.0383 0.0038 -0.2713 0.2654 0.0311 + -0.0898 -0.0025 -0.0960 -0.0811 0.0880 + 0.0318 + 100. (0.00010) RY*( 9) C 2 s( 9.08%)p 5.14( 46.61%)d 3.98( 36.15%) + f 0.90( 8.17%) + -0.0000 0.0020 0.1295 0.2720 0.0015 + -0.0015 0.1097 0.0737 -0.0031 -0.2264 + -0.6092 0.0005 0.0895 -0.1350 -0.1692 + 0.2354 0.3380 0.1324 -0.0676 0.2121 + 0.1376 -0.2740 0.0020 -0.0463 -0.0635 + -0.0489 -0.0438 -0.1423 -0.0704 0.2184 + -0.0203 + 101. (0.00006) RY*(10) C 2 s( 11.25%)p 3.02( 34.03%)d 4.71( 52.98%) + f 0.15( 1.73%) + 102. (0.00005) RY*(11) C 2 s( 7.03%)p 6.86( 48.22%)d 5.26( 37.00%) + f 1.10( 7.75%) + 103. (0.00006) RY*(12) C 2 s( 14.21%)p 0.81( 11.55%)d 4.48( 63.69%) + f 0.74( 10.55%) + 104. (0.00004) RY*(13) C 2 s( 9.67%)p 0.62( 5.97%)d 8.32( 80.42%) + f 0.41( 3.94%) + 105. (0.00002) RY*(14) C 2 s( 35.36%)p 0.22( 7.89%)d 1.47( 52.15%) + f 0.13( 4.59%) + 106. (0.00000) RY*(15) C 2 s( 6.77%)p 0.38( 2.59%)d13.21( 89.52%) + f 0.16( 1.12%) + 107. (0.00000) RY*(16) C 2 s( 98.18%)p 0.00( 0.18%)d 0.02( 1.50%) + f 0.00( 0.15%) + 108. (0.00000) RY*(17) C 2 s( 2.59%)p34.26( 88.89%)d 2.88( 7.47%) + f 0.41( 1.05%) + 109. (0.00001) RY*(18) C 2 s( 0.63%)p 1.51( 0.95%)d99.99( 98.28%) + f 0.21( 0.13%) + 110. (0.00000) RY*(19) C 2 s( 3.06%)p 1.69( 5.19%)d29.92( 91.67%) + f 0.02( 0.07%) + 111. (0.00000) RY*(20) C 2 s( 0.07%)p 5.64( 0.41%)d50.03( 3.67%) + f99.99( 95.84%) + 112. (0.00000) RY*(21) C 2 s( 0.02%)p30.38( 0.57%)d99.99( 2.96%) + f99.99( 96.44%) + 113. (0.00000) RY*(22) C 2 s( 0.03%)p11.33( 0.34%)d99.99( 4.41%) + f99.99( 95.22%) + 114. (0.00000) RY*(23) C 2 s( 0.30%)p 5.43( 1.60%)d20.82( 6.15%) + f99.99( 91.95%) + 115. (0.00000) RY*(24) C 2 s( 1.78%)p 1.67( 2.99%)d 1.87( 3.33%) + f51.49( 91.90%) + 116. (0.00000) RY*(25) C 2 s( 0.52%)p11.24( 5.89%)d 8.18( 4.28%) + f99.99( 89.31%) + 117. (0.00000) RY*(26) C 2 s( 5.01%)p 0.46( 2.32%)d 0.51( 2.57%) + f17.99( 90.11%) + 118. (0.00239) RY*( 1) C 3 s( 2.37%)p35.61( 84.22%)d 5.58( 13.19%) + f 0.09( 0.22%) + -0.0000 0.0062 0.1529 -0.0153 -0.0007 + 0.0135 0.7675 0.0820 -0.0032 -0.3861 + -0.0440 -0.0057 -0.3036 -0.0548 -0.0269 + -0.2129 0.0394 -0.1423 0.0182 -0.0205 + -0.1395 0.2026 0.0522 -0.0087 0.0010 + 0.0228 0.0083 0.0197 0.0074 -0.0330 + -0.0094 + 119. (0.00091) RY*( 2) C 3 s( 4.30%)p18.01( 77.44%)d 4.04( 17.37%) + f 0.21( 0.89%) + -0.0000 -0.0035 0.2034 -0.0392 -0.0085 + -0.0161 0.4045 0.0567 -0.0212 0.7202 + 0.1460 -0.0063 0.2587 0.0019 -0.3062 + 0.1580 -0.0306 0.0159 0.0127 -0.0667 + -0.1528 0.0590 0.1424 -0.0457 -0.0309 + 0.0495 0.0115 -0.0062 -0.0078 -0.0310 + -0.0656 + 120. (0.00067) RY*( 3) C 3 s( 2.30%)p31.75( 72.99%)d10.46( 24.05%) + f 0.29( 0.66%) + -0.0000 0.0004 0.1261 -0.0841 0.0015 + -0.0003 0.1290 -0.1101 -0.0042 -0.3681 + 0.0935 0.0023 0.7001 -0.2584 -0.1139 + 0.0722 0.0426 -0.1577 -0.2902 -0.1153 + 0.0458 -0.1972 -0.2391 -0.0028 0.0053 + -0.0269 0.0296 -0.0404 -0.0433 -0.0287 + -0.0249 + 121. (0.00053) RY*( 4) C 3 s( 56.92%)p 0.30( 17.34%)d 0.42( 24.07%) + f 0.03( 1.66%) + 0.0000 0.0015 0.7393 -0.1503 -0.0048 + -0.0005 -0.2706 -0.0167 0.0048 -0.2444 + 0.0170 0.0018 -0.1994 0.0108 -0.3106 + 0.2837 -0.1068 0.1401 0.0445 -0.0422 + 0.0450 0.0476 0.1559 -0.0191 -0.0212 + 0.0654 -0.0012 -0.0140 0.0119 -0.0232 + -0.1048 + 122. (0.00034) RY*( 5) C 3 s( 6.52%)p 2.39( 15.60%)d11.56( 75.42%) + f 0.38( 2.46%) + 0.0000 0.0079 -0.1685 0.1915 -0.0097 + 0.0174 -0.2749 0.1613 0.0252 -0.1615 + 0.0373 0.0040 0.1548 -0.0448 -0.1638 + 0.1220 0.1487 -0.1695 0.0692 -0.1979 + -0.5707 0.5150 0.1074 -0.1238 0.0096 + 0.0342 0.0311 0.0970 0.0029 -0.1006 + 0.0529 + 123. (0.00025) RY*( 6) C 3 s( 0.54%)p36.53( 19.56%)d99.99( 78.22%) + f 3.14( 1.68%) + -0.0000 0.0015 0.0696 0.0222 -0.0038 + -0.0028 0.0596 0.0890 -0.0031 -0.0742 + -0.0993 0.0061 0.2687 0.3107 -0.0756 + 0.0424 0.5772 0.1900 0.1708 0.4562 + 0.2107 0.2622 -0.0341 0.2319 0.0328 + -0.0237 -0.0856 0.0496 -0.0489 0.0011 + -0.0548 + 124. (0.00015) RY*( 7) C 3 s( 25.72%)p 0.22( 5.59%)d 2.55( 65.69%) + f 0.12( 3.00%) + -0.0000 0.0007 0.4817 0.1532 -0.0420 + -0.0295 -0.0740 0.0352 -0.0051 0.1795 + 0.0807 0.0075 0.0711 -0.0669 0.6977 + -0.1405 0.1870 -0.1155 -0.2290 -0.0570 + -0.0168 0.1924 0.0432 -0.0851 -0.0758 + 0.0187 -0.0519 0.0132 -0.0725 0.0297 + 0.1219 + 125. (0.00009) RY*( 8) C 3 s( 20.40%)p 0.46( 9.31%)d 3.15( 64.21%) + f 0.30( 6.08%) + 126. (0.00005) RY*( 9) C 3 s( 9.05%)p 3.70( 33.48%)d 4.43( 40.06%) + f 1.92( 17.41%) + 127. (0.00003) RY*(10) C 3 s( 15.93%)p 0.76( 12.04%)d 3.84( 61.10%) + f 0.69( 10.94%) + 128. (0.00001) RY*(11) C 3 s( 3.60%)p 3.62( 13.02%)d22.96( 82.59%) + f 0.22( 0.80%) + 129. (0.00001) RY*(12) C 3 s( 14.28%)p 3.98( 56.87%)d 1.58( 22.58%) + f 0.44( 6.27%) + 130. (0.00001) RY*(13) C 3 s( 21.71%)p 0.80( 17.46%)d 2.38( 51.69%) + f 0.42( 9.15%) + 131. (0.00000) RY*(14) C 3 s( 0.58%)p17.29( 10.04%)d99.99( 88.42%) + f 1.64( 0.96%) + 132. (0.00000) RY*(15) C 3 s( 0.07%)p99.99( 16.77%)d99.99( 82.84%) + f 4.60( 0.32%) + 133. (0.00001) RY*(16) C 3 s( 0.20%)p99.99( 72.70%)d99.99( 22.33%) + f23.84( 4.76%) + 134. (0.00000) RY*(17) C 3 s( 0.96%)p49.85( 47.86%)d52.73( 50.63%) + f 0.57( 0.55%) + 135. (0.00001) RY*(18) C 3 s( 5.32%)p 0.79( 4.19%)d 2.48( 13.17%) + f14.54( 77.32%) + 136. (0.00000) RY*(19) C 3 s( 0.25%)p11.51( 2.89%)d99.99( 96.61%) + f 0.99( 0.25%) + 137. (0.00000) RY*(20) C 3 s( 1.70%)p 2.64( 4.50%)d 1.14( 1.94%) + f53.99( 91.86%) + 138. (0.00000) RY*(21) C 3 s( 4.30%)p 0.22( 0.95%)d 0.53( 2.27%) + f21.53( 92.48%) + 139. (0.00000) RY*(22) C 3 s( 0.05%)p74.27( 3.65%)d74.73( 3.68%) + f99.99( 92.62%) + 140. (0.00000) RY*(23) C 3 s( 0.06%)p 9.28( 0.57%)d99.30( 6.12%) + f99.99( 93.25%) + 141. (0.00000) RY*(24) C 3 s( 2.05%)p 0.16( 0.34%)d 1.98( 4.07%) + f45.62( 93.55%) + 142. (0.00000) RY*(25) C 3 s( 98.53%)p 0.01( 0.63%)d 0.01( 0.75%) + f 0.00( 0.09%) + 143. (0.00000) RY*(26) C 3 s( 2.41%)p 0.15( 0.37%)d 2.70( 6.51%) + f37.66( 90.71%) + 144. (0.00252) RY*( 1) C 4 s( 2.01%)p41.88( 84.15%)d 6.84( 13.74%) + f 0.05( 0.10%) + 0.0000 0.0051 0.1313 0.0531 0.0047 + 0.0009 -0.0197 0.0130 -0.0221 -0.8567 + -0.0590 -0.0088 -0.3198 -0.0282 0.0944 + -0.0392 0.0425 0.0384 -0.0754 0.1483 + 0.0508 -0.3038 0.0314 -0.0114 -0.0172 + 0.0053 -0.0040 -0.0062 -0.0197 0.0153 + 0.0032 + 145. (0.00099) RY*( 2) C 4 s( 0.45%)p99.99( 91.15%)d18.30( 8.17%) + f 0.52( 0.23%) + 0.0000 -0.0037 0.0050 0.0661 0.0074 + 0.0321 -0.8969 -0.2590 -0.0009 -0.0793 + -0.0075 -0.0080 0.1732 0.0513 -0.1700 + 0.1750 -0.0910 0.0803 0.0669 -0.0392 + 0.0120 -0.0186 -0.0305 -0.0056 0.0111 + 0.0190 0.0140 0.0208 0.0174 -0.0256 + -0.0155 + 146. (0.00053) RY*( 3) C 4 s( 0.44%)p99.99( 74.54%)d55.68( 24.51%) + f 1.16( 0.51%) + 0.0000 -0.0006 0.0612 -0.0256 0.0010 + 0.0046 0.1676 -0.0307 -0.0063 -0.2927 + 0.0427 0.0169 0.7772 -0.1564 -0.0521 + -0.0296 -0.0567 0.1201 -0.3188 0.1355 + -0.1790 0.1075 -0.2369 0.0647 0.0081 + 0.0352 0.0163 -0.0430 0.0025 -0.0067 + 0.0402 + 147. (0.00046) RY*( 4) C 4 s( 60.26%)p 0.11( 6.48%)d 0.54( 32.42%) + f 0.01( 0.84%) + 0.0000 -0.0037 0.7555 -0.1782 0.0015 + 0.0176 -0.1676 0.0520 0.0085 0.0682 + -0.1631 -0.0036 -0.0208 -0.0444 0.3074 + -0.3031 0.1239 -0.0967 0.1015 -0.0808 + -0.1940 0.2101 -0.0870 0.0833 -0.0249 + 0.0325 0.0101 0.0370 -0.0568 0.0243 + 0.0374 + 148. (0.00025) RY*( 5) C 4 s( 6.15%)p 2.13( 13.12%)d12.77( 78.55%) + f 0.35( 2.18%) + -0.0000 -0.0094 0.2455 -0.0226 0.0260 + -0.0258 0.2266 -0.0658 -0.0029 -0.1820 + 0.1329 0.0041 -0.1462 0.0514 -0.2981 + 0.5536 -0.0868 0.1934 0.2769 -0.2739 + -0.3161 0.2951 -0.0766 -0.0233 0.0630 + -0.0378 -0.0003 0.0525 0.0652 -0.0695 + 0.0676 + 149. (0.00011) RY*( 6) C 4 s( 0.29%)p11.38( 3.26%)d99.99( 95.87%) + f 2.04( 0.58%) + 0.0000 -0.0010 0.0405 0.0349 -0.0030 + 0.0026 0.0321 0.0047 -0.0024 -0.0567 + 0.0110 0.0073 0.1597 -0.0518 0.1784 + 0.3056 -0.3439 -0.7471 0.0516 -0.1183 + -0.0715 -0.1865 0.1711 0.2669 -0.0184 + -0.0613 -0.0051 0.0361 0.0067 0.0033 + -0.0191 + 150. (0.00007) RY*( 7) C 4 s( 27.39%)p 0.66( 18.16%)d 1.77( 48.42%) + f 0.22( 6.02%) + 151. (0.00003) RY*( 8) C 4 s( 53.81%)p 0.22( 12.10%)d 0.57( 30.43%) + f 0.07( 3.66%) + 152. (0.00003) RY*( 9) C 4 s( 2.33%)p25.82( 60.22%)d14.09( 32.87%) + f 1.96( 4.57%) + 153. (0.00004) RY*(10) C 4 s( 2.49%)p 3.17( 7.91%)d34.09( 84.98%) + f 1.85( 4.62%) + 154. (0.00000) RY*(11) C 4 s( 98.51%)p 0.00( 0.14%)d 0.01( 1.27%) + f 0.00( 0.08%) + 155. (0.00000) RY*(12) C 4 s( 2.47%)p 2.19( 5.41%)d37.15( 91.74%) + f 0.15( 0.38%) + 156. (0.00000) RY*(13) C 4 s( 0.44%)p99.99( 97.74%)d 4.06( 1.80%) + f 0.05( 0.02%) + 157. (0.00000) RY*(14) C 4 s( 2.25%)p 9.94( 22.39%)d33.35( 75.16%) + f 0.09( 0.20%) + 158. (0.00000) RY*(15) C 4 s( 6.25%)p 0.36( 2.26%)d14.64( 91.41%) + f 0.01( 0.08%) + 159. (0.00000) RY*(16) C 4 s( 6.83%)p 9.60( 65.56%)d 3.96( 27.05%) + f 0.08( 0.56%) + 160. (0.00001) RY*(17) C 4 s( 8.43%)p 0.77( 6.50%)d10.04( 84.67%) + f 0.05( 0.39%) + 161. (0.00001) RY*(18) C 4 s( 5.38%)p 3.94( 21.18%)d13.57( 72.97%) + f 0.09( 0.47%) + 162. (0.00000) RY*(19) C 4 s( 7.59%)p 0.27( 2.06%)d11.90( 90.35%) + f 0.00( 0.01%) + 163. (0.00000) RY*(20) C 4 s( 0.11%)p 1.19( 0.13%)d19.92( 2.10%) + f99.99( 97.66%) + 164. (0.00000) RY*(21) C 4 s( 0.44%)p 4.56( 2.01%)d 3.73( 1.65%) + f99.99( 95.90%) + 165. (0.00000) RY*(22) C 4 s( 0.06%)p13.71( 0.89%)d 4.20( 0.27%) + f99.99( 98.78%) + 166. (0.00000) RY*(23) C 4 s( 0.05%)p12.79( 0.59%)d55.49( 2.55%) + f99.99( 96.82%) + 167. (0.00000) RY*(24) C 4 s( 1.24%)p 0.28( 0.34%)d 1.80( 2.23%) + f77.62( 96.19%) + 168. (0.00000) RY*(25) C 4 s( 1.92%)p 0.17( 0.32%)d 0.88( 1.68%) + f50.03( 96.07%) + 169. (0.00000) RY*(26) C 4 s( 2.45%)p 0.72( 1.77%)d 1.12( 2.76%) + f37.91( 93.02%) + 170. (0.00269) RY*( 1) C 5 s( 3.25%)p25.61( 83.13%)d 4.18( 13.56%) + f 0.02( 0.06%) + -0.0000 0.0072 0.1660 0.0696 0.0040 + -0.0214 -0.7988 -0.0978 -0.0106 -0.4253 + -0.0457 -0.0001 0.0124 0.0057 -0.0896 + 0.2685 0.0116 0.0312 -0.0246 -0.0763 + -0.0332 0.1755 0.0843 -0.0943 0.0002 + -0.0153 -0.0077 -0.0163 0.0033 0.0072 + -0.0015 + 171. (0.00111) RY*( 2) C 5 s( 0.01%)p99.99( 79.12%)d99.99( 20.41%) + f38.34( 0.46%) + 0.0000 0.0003 0.0032 0.0104 -0.0015 + -0.0108 0.3620 0.1350 0.0234 -0.6687 + -0.2679 0.0117 -0.3256 -0.1276 -0.1945 + 0.1430 -0.1308 0.1037 -0.0522 0.0429 + 0.2590 -0.2150 0.0012 -0.0054 -0.0252 + 0.0058 -0.0188 0.0120 0.0077 -0.0566 + 0.0136 + 172. (0.00038) RY*( 3) C 5 s( 60.10%)p 0.07( 4.34%)d 0.58( 34.69%) + f 0.01( 0.87%) + 0.0000 -0.0070 0.7507 -0.1929 0.0125 + 0.0090 -0.0887 -0.0825 -0.0113 0.1588 + -0.0382 -0.0070 0.0394 0.0166 0.1630 + -0.0751 -0.0348 0.0724 -0.1231 0.0868 + 0.3897 -0.3427 -0.0994 0.0795 -0.0280 + 0.0091 -0.0102 -0.0445 0.0116 -0.0147 + -0.0734 + 173. (0.00038) RY*( 4) C 5 s( 0.24%)p99.99( 77.26%)d93.27( 22.26%) + f 0.99( 0.24%) + 0.0000 -0.0008 0.0478 -0.0101 0.0014 + 0.0020 0.1730 -0.0599 -0.0023 -0.3044 + 0.0672 0.0091 0.7801 -0.1823 0.1253 + -0.0181 -0.3583 0.0832 -0.1620 0.1227 + -0.1353 0.0764 0.0247 0.0722 -0.0107 + 0.0190 -0.0235 0.0122 0.0293 0.0175 + -0.0044 + 174. (0.00034) RY*( 5) C 5 s( 11.48%)p 2.14( 24.50%)d 5.36( 61.52%) + f 0.22( 2.51%) + 0.0000 -0.0034 0.3298 -0.0772 0.0037 + -0.0136 0.1831 -0.1090 0.0313 -0.3733 + 0.0692 0.0136 -0.2235 0.0642 0.3565 + -0.3873 0.1995 -0.2306 0.0613 -0.0698 + -0.2806 0.3907 -0.0436 0.0564 0.0764 + -0.0154 0.0507 -0.0246 0.0001 0.1193 + -0.0399 + 175. (0.00020) RY*( 6) C 5 s( 0.17%)p 5.43( 0.90%)d99.99( 98.71%) + f 1.36( 0.23%) + -0.0000 -0.0001 -0.0124 0.0386 0.0030 + -0.0025 -0.0240 0.0170 0.0031 0.0315 + -0.0040 -0.0103 -0.0789 0.0278 0.1008 + 0.2939 -0.0491 -0.2882 0.2150 0.5798 + 0.1046 0.1557 0.2008 0.5892 -0.0061 + 0.0279 0.0118 -0.0243 0.0149 -0.0077 + 0.0206 + 176. (0.00009) RY*( 7) C 5 s( 16.22%)p 1.54( 24.96%)d 3.31( 53.76%) + f 0.31( 5.06%) + 177. (0.00004) RY*( 8) C 5 s( 38.79%)p 0.13( 5.09%)d 1.15( 44.47%) + f 0.30( 11.65%) + 178. (0.00003) RY*( 9) C 5 s( 0.02%)p37.66( 0.88%)d99.99( 94.86%) + f99.99( 4.24%) + 179. (0.00000) RY*(10) C 5 s( 99.23%)p 0.00( 0.16%)d 0.01( 0.57%) + f 0.00( 0.04%) + 180. (0.00001) RY*(11) C 5 s( 16.28%)p 0.41( 6.60%)d 4.62( 75.22%) + f 0.12( 1.90%) + 181. (0.00000) RY*(12) C 5 s( 3.38%)p 5.73( 19.35%)d22.77( 76.84%) + f 0.13( 0.43%) + 182. (0.00000) RY*(13) C 5 s( 4.00%)p 0.91( 3.66%)d22.98( 91.81%) + f 0.13( 0.54%) + 183. (0.00000) RY*(14) C 5 s( 1.09%)p 2.58( 2.81%)d87.92( 95.75%) + f 0.32( 0.35%) + 184. (0.00000) RY*(15) C 5 s( 0.06%)p32.20( 1.78%)d99.99( 98.06%) + f 1.89( 0.10%) + 185. (0.00001) RY*(16) C 5 s( 4.02%)p20.07( 80.71%)d 3.67( 14.76%) + f 0.13( 0.50%) + 186. (0.00001) RY*(17) C 5 s( 9.05%)p 8.97( 81.21%)d 1.01( 9.12%) + f 0.07( 0.63%) + 187. (0.00001) RY*(18) C 5 s( 16.73%)p 0.16( 2.60%)d 4.73( 79.15%) + f 0.09( 1.52%) + 188. (0.00000) RY*(19) C 5 s( 0.21%)p99.99( 98.56%)d 4.93( 1.06%) + f 0.80( 0.17%) + 189. (0.00000) RY*(20) C 5 s( 0.06%)p 4.91( 0.29%)d37.53( 2.23%) + f99.99( 97.42%) + 190. (0.00000) RY*(21) C 5 s( 0.28%)p 1.12( 0.31%)d 4.00( 1.11%) + f99.99( 98.31%) + 191. (0.00000) RY*(22) C 5 s( 0.04%)p 3.60( 0.14%)d22.75( 0.91%) + f99.99( 98.90%) + 192. (0.00000) RY*(23) C 5 s( 6.31%)p 0.05( 0.32%)d 0.26( 1.63%) + f14.54( 91.74%) + 193. (0.00000) RY*(24) C 5 s( 0.33%)p 0.75( 0.25%)d 3.52( 1.16%) + f99.99( 98.27%) + 194. (0.00000) RY*(25) C 5 s( 0.76%)p 0.34( 0.26%)d 4.25( 3.24%) + f99.99( 95.74%) + 195. (0.00000) RY*(26) C 5 s( 7.99%)p 0.15( 1.16%)d 0.35( 2.78%) + f11.02( 88.07%) + 196. (0.00258) RY*( 1) C 6 s( 2.69%)p30.47( 82.01%)d 5.63( 15.16%) + f 0.05( 0.14%) + -0.0000 0.0061 0.1627 0.0197 0.0029 + -0.0173 -0.7359 -0.0749 0.0133 0.4169 + 0.0142 0.0086 0.3128 0.0216 0.0855 + -0.2899 0.0798 -0.1540 -0.0575 0.0444 + -0.0498 0.1330 0.0673 -0.0158 0.0191 + -0.0222 -0.0003 -0.0059 0.0074 0.0172 + 0.0116 + 197. (0.00114) RY*( 2) C 6 s( 0.29%)p99.99( 78.29%)d72.28( 20.74%) + f 2.35( 0.67%) + -0.0000 -0.0024 0.0518 0.0134 0.0017 + 0.0174 -0.4406 -0.1743 0.0194 -0.6991 + -0.1988 0.0030 -0.1683 -0.0343 -0.0918 + 0.1032 0.0273 -0.0155 0.1504 -0.1126 + -0.3049 0.2424 0.0001 -0.0194 -0.0140 + -0.0091 -0.0037 -0.0402 -0.0264 0.0611 + -0.0201 + 198. (0.00051) RY*( 3) C 6 s( 0.02%)p99.99( 76.05%)d99.99( 23.47%) + f21.91( 0.46%) + -0.0000 -0.0001 0.0111 -0.0092 0.0008 + -0.0048 -0.1642 0.0530 0.0066 0.3005 + -0.0669 -0.0201 -0.7771 0.1780 -0.1816 + 0.0695 0.3132 -0.1426 -0.1265 -0.0191 + 0.0030 -0.0311 -0.2415 0.0530 -0.0166 + 0.0288 0.0120 -0.0243 0.0410 0.0173 + 0.0272 + 199. (0.00040) RY*( 4) C 6 s( 5.97%)p 3.79( 22.62%)d11.41( 68.10%) + f 0.55( 3.31%) + -0.0000 -0.0020 0.2418 0.0348 0.0028 + 0.0261 -0.2509 -0.0103 0.0301 -0.3702 + 0.1135 0.0051 -0.0971 0.0468 0.1708 + -0.1622 -0.0735 0.0686 -0.1703 0.2003 + 0.5042 -0.5218 -0.1168 0.0788 0.0299 + 0.0906 0.0547 0.1056 0.0250 -0.0953 + -0.0109 + 200. (0.00034) RY*( 5) C 6 s( 72.45%)p 0.04( 3.09%)d 0.32( 23.42%) + f 0.01( 1.04%) + 0.0000 -0.0067 0.8385 -0.1455 0.0127 + -0.0024 0.0809 -0.0562 -0.0143 0.1218 + 0.0552 -0.0047 0.0489 0.0259 -0.3115 + 0.2686 -0.1462 0.1201 0.1356 -0.0962 + 0.0032 0.0129 -0.0342 0.0158 -0.0041 + -0.0330 -0.0110 -0.0277 -0.0390 0.0746 + 0.0369 + 201. (0.00011) RY*( 6) C 6 s( 0.13%)p21.21( 2.80%)d99.99( 96.43%) + f 4.76( 0.63%) + -0.0000 0.0011 0.0288 -0.0202 -0.0092 + -0.0003 0.0537 -0.0702 0.0000 -0.0520 + 0.0488 -0.0007 0.0978 -0.0747 0.0018 + 0.0203 -0.1272 -0.5704 -0.2900 -0.5881 + -0.1464 -0.3285 -0.1124 -0.2249 -0.0223 + 0.0185 0.0290 -0.0130 0.0610 -0.0048 + 0.0264 + 202. (0.00010) RY*( 7) C 6 s( 14.09%)p 1.59( 22.39%)d 4.21( 59.30%) + f 0.30( 4.21%) + 203. (0.00004) RY*( 8) C 6 s( 27.00%)p 0.32( 8.57%)d 2.02( 54.67%) + f 0.36( 9.77%) + 204. (0.00001) RY*( 9) C 6 s( 3.30%)p22.64( 74.80%)d 3.39( 11.21%) + f 3.23( 10.68%) + 205. (0.00002) RY*(10) C 6 s( 47.63%)p 0.28( 13.44%)d 0.66( 31.28%) + f 0.16( 7.65%) + 206. (0.00001) RY*(11) C 6 s( 2.15%)p 3.48( 7.47%)d41.36( 88.78%) + f 0.75( 1.61%) + 207. (0.00000) RY*(12) C 6 s( 0.17%)p99.99( 17.17%)d99.99( 82.63%) + f 0.19( 0.03%) + 208. (0.00000) RY*(13) C 6 s( 0.18%)p99.99( 98.95%)d 4.60( 0.84%) + f 0.13( 0.02%) + 209. (0.00000) RY*(14) C 6 s( 2.59%)p 3.86( 9.99%)d33.43( 86.65%) + f 0.30( 0.77%) + 210. (0.00000) RY*(15) C 6 s( 0.24%)p11.90( 2.83%)d99.99( 96.59%) + f 1.46( 0.35%) + 211. (0.00001) RY*(16) C 6 s( 9.23%)p 5.53( 51.04%)d 4.20( 38.77%) + f 0.10( 0.97%) + 212. (0.00000) RY*(17) C 6 s( 98.68%)p 0.00( 0.27%)d 0.01( 1.01%) + f 0.00( 0.04%) + 213. (0.00001) RY*(18) C 6 s( 3.26%)p 3.35( 10.91%)d25.99( 84.75%) + f 0.33( 1.08%) + 214. (0.00000) RY*(19) C 6 s( 1.38%)p 0.58( 0.80%)d70.92( 97.66%) + f 0.12( 0.17%) + 215. (0.00000) RY*(20) C 6 s( 0.71%)p 0.14( 0.10%)d 2.35( 1.67%) + f99.99( 97.52%) + 216. (0.00000) RY*(21) C 6 s( 0.89%)p 1.09( 0.97%)d 2.41( 2.15%) + f99.99( 95.99%) + 217. (0.00000) RY*(22) C 6 s( 0.14%)p 7.00( 0.99%)d 5.33( 0.75%) + f99.99( 98.12%) + 218. (0.00000) RY*(23) C 6 s( 0.86%)p 0.08( 0.07%)d 2.18( 1.86%) + f99.99( 97.21%) + 219. (0.00000) RY*(24) C 6 s( 0.29%)p15.96( 4.69%)d 7.55( 2.22%) + f99.99( 92.79%) + 220. (0.00000) RY*(25) C 6 s( 1.05%)p 8.18( 8.59%)d 6.79( 7.13%) + f79.25( 83.23%) + 221. (0.00000) RY*(26) C 6 s( 4.67%)p 0.31( 1.46%)d 0.51( 2.38%) + f19.60( 91.49%) + 222. (0.00259) RY*( 1) C 7 s( 0.91%)p94.74( 86.33%)d13.84( 12.61%) + f 0.16( 0.14%) + -0.0000 0.0024 0.0856 0.0421 -0.0023 + 0.0061 0.1620 0.0142 0.0204 0.8649 + 0.0946 0.0058 0.2802 0.0283 -0.1293 + 0.1127 -0.0281 0.0815 -0.0232 0.0964 + 0.0237 -0.2728 0.0642 -0.0195 0.0059 + 0.0133 0.0181 0.0017 -0.0133 0.0248 + -0.0106 + 223. (0.00095) RY*( 2) C 7 s( 2.53%)p31.72( 80.10%)d 6.76( 17.08%) + f 0.12( 0.30%) + -0.0000 -0.0053 0.1566 -0.0251 -0.0093 + -0.0282 0.8410 0.2008 -0.0018 -0.1002 + 0.0282 0.0073 -0.1970 -0.0537 -0.2095 + 0.1016 0.0081 -0.0369 0.0789 -0.0680 + -0.2567 0.1509 0.1226 -0.0249 0.0183 + 0.0151 0.0318 -0.0029 0.0028 0.0107 + -0.0355 + 224. (0.00056) RY*( 3) C 7 s( 0.01%)p99.99( 78.43%)d99.99( 20.81%) + f55.75( 0.75%) + 0.0000 0.0003 -0.0081 0.0083 0.0004 + 0.0073 0.1057 -0.0434 -0.0053 -0.2905 + 0.0888 0.0162 0.7969 -0.2085 0.0763 + 0.0877 -0.1217 -0.1657 0.2607 -0.1170 + 0.0506 -0.0680 0.2518 -0.0083 0.0145 + -0.0044 0.0524 -0.0507 -0.0346 -0.0244 + 0.0142 + 225. (0.00047) RY*( 4) C 7 s( 52.33%)p 0.34( 17.68%)d 0.56( 29.49%) + f 0.01( 0.50%) + 0.0000 0.0006 0.7208 -0.0613 0.0051 + 0.0107 -0.3597 0.0474 -0.0054 -0.0354 + 0.1683 -0.0067 0.0347 0.1188 -0.2532 + 0.2892 -0.0181 0.1434 0.1367 -0.1644 + -0.1921 0.2063 0.0133 -0.0309 -0.0126 + 0.0547 0.0096 0.0117 0.0007 -0.0083 + -0.0390 + 226. (0.00031) RY*( 5) C 7 s( 13.41%)p 0.54( 7.18%)d 5.75( 77.08%) + f 0.17( 2.33%) + -0.0000 -0.0086 0.2625 -0.2542 0.0227 + -0.0196 0.0591 -0.0702 0.0049 0.2216 + -0.0227 0.0049 0.1146 0.0137 0.4519 + -0.5358 0.1878 -0.2053 0.1436 -0.0596 + -0.2803 0.2537 -0.1492 0.1130 0.0087 + -0.0461 -0.0324 -0.0332 0.0837 -0.1083 + -0.0133 + 227. (0.00022) RY*( 6) C 7 s( 0.13%)p91.75( 12.30%)d99.99( 84.59%) + f22.21( 2.98%) + -0.0000 0.0002 -0.0204 0.0304 0.0005 + -0.0033 0.0964 0.0402 0.0028 -0.0706 + -0.1427 -0.0113 0.1410 0.2583 -0.1459 + -0.2557 0.5143 0.4913 0.2957 -0.0784 + 0.2825 0.0055 -0.0062 -0.2827 0.0373 + 0.1228 -0.0386 -0.0807 0.0268 0.0205 + 0.0646 + 228. (0.00012) RY*( 7) C 7 s( 26.57%)p 0.31( 8.16%)d 2.42( 64.30%) + f 0.04( 0.98%) + -0.0000 -0.0038 0.5152 0.0045 -0.0150 + -0.0267 0.2244 0.0540 -0.0193 -0.1256 + 0.0818 -0.0016 -0.0679 0.0117 0.3577 + -0.0190 -0.1012 0.0027 -0.2255 0.0603 + 0.6209 -0.2364 -0.0885 0.0268 0.0264 + -0.0429 -0.0049 0.0314 -0.0106 0.0403 + 0.0670 + 229. (0.00005) RY*( 8) C 7 s( 52.21%)p 0.16( 8.35%)d 0.69( 35.95%) + f 0.07( 3.49%) + 230. (0.00004) RY*( 9) C 7 s( 8.36%)p 3.57( 29.88%)d 6.79( 56.78%) + f 0.59( 4.97%) + 231. (0.00000) RY*(10) C 7 s( 99.64%)p 0.00( 0.08%)d 0.00( 0.26%) + f 0.00( 0.02%) + 232. (0.00001) RY*(11) C 7 s( 2.13%)p38.04( 80.99%)d 7.88( 16.78%) + f 0.05( 0.10%) + 233. (0.00001) RY*(12) C 7 s( 2.86%)p24.39( 69.75%)d 9.54( 27.27%) + f 0.04( 0.12%) + 234. (0.00001) RY*(13) C 7 s( 4.23%)p 0.64( 2.73%)d21.98( 93.01%) + f 0.01( 0.03%) + 235. (0.00001) RY*(14) C 7 s( 6.67%)p 2.51( 16.78%)d11.47( 76.52%) + f 0.01( 0.03%) + 236. (0.00000) RY*(15) C 7 s( 1.71%)p 1.46( 2.49%)d56.14( 95.81%) + f 0.00( 0.00%) + 237. (0.00000) RY*(16) C 7 s( 1.41%)p60.72( 85.47%)d 9.31( 13.11%) + f 0.01( 0.02%) + 238. (0.00001) RY*(17) C 7 s( 2.50%)p 2.11( 5.28%)d36.89( 92.21%) + f 0.00( 0.01%) + 239. (0.00001) RY*(18) C 7 s( 20.28%)p 0.25( 5.16%)d 3.68( 74.55%) + f 0.00( 0.01%) + 240. (0.00000) RY*(19) C 7 s( 0.14%)p 6.23( 0.90%)d99.99( 98.94%) + f 0.10( 0.01%) + 241. (0.00000) RY*(20) C 7 s( 0.68%)p 0.76( 0.52%)d 2.25( 1.53%) + f99.99( 97.27%) + 242. (0.00000) RY*(21) C 7 s( 0.17%)p 3.15( 0.55%)d19.76( 3.43%) + f99.99( 95.85%) + 243. (0.00000) RY*(22) C 7 s( 0.48%)p 0.69( 0.34%)d 1.89( 0.91%) + f99.99( 98.27%) + 244. (0.00000) RY*(23) C 7 s( 0.40%)p 0.89( 0.35%)d 3.09( 1.22%) + f99.99( 98.03%) + 245. (0.00000) RY*(24) C 7 s( 0.17%)p 0.99( 0.17%)d 6.90( 1.16%) + f99.99( 98.50%) + 246. (0.00001) RY*(25) C 7 s( 0.00%)p 1.00( 0.14%)d12.20( 1.65%) + f99.99( 98.21%) + 247. (0.00001) RY*(26) C 7 s( 0.13%)p 2.56( 0.33%)d19.73( 2.54%) + f99.99( 97.00%) + 248. (0.00321) RY*( 1) C 8 s( 1.11%)p80.39( 89.55%)d 8.32( 9.26%) + f 0.07( 0.08%) + 0.0000 0.0099 0.0950 0.0448 0.0015 + -0.0184 0.8975 -0.0664 0.0048 -0.2908 + 0.0015 0.0043 0.0210 0.0126 -0.1575 + 0.0053 0.0519 -0.0055 0.0269 0.0723 + -0.0449 0.2300 0.0211 -0.0613 0.0228 + -0.0116 -0.0019 -0.0014 -0.0042 0.0083 + 0.0022 + 249. (0.00170) RY*( 2) C 8 s( 17.09%)p 4.06( 69.37%)d 0.77( 13.11%) + f 0.03( 0.43%) + 0.0000 -0.0012 0.4128 0.0201 -0.0048 + -0.0050 0.1949 0.0042 0.0042 0.7955 + -0.0634 -0.0095 -0.1283 0.0468 0.1524 + -0.2043 0.0870 -0.0036 -0.0555 0.0571 + -0.1534 0.0989 0.1121 -0.0799 0.0029 + 0.0323 -0.0157 0.0321 0.0046 -0.0014 + 0.0443 + 250. (0.00063) RY*( 3) C 8 s( 5.72%)p12.12( 69.28%)d 4.33( 24.74%) + f 0.05( 0.26%) + -0.0000 0.0012 0.2387 -0.0139 -0.0003 + 0.0048 -0.0946 -0.0921 -0.0090 -0.1335 + 0.0831 -0.0071 0.8064 0.0123 0.3721 + -0.0247 0.1562 -0.0949 -0.1373 0.0952 + -0.1139 0.1707 0.0550 -0.0438 -0.0155 + 0.0211 -0.0184 -0.0072 0.0197 0.0110 + 0.0321 + 251. (0.00052) RY*( 4) C 8 s( 1.82%)p12.59( 22.96%)d40.03( 72.98%) + f 1.23( 2.24%) + 0.0000 -0.0057 -0.0924 0.0976 0.0116 + 0.0031 0.1399 0.0225 0.0082 -0.1184 + 0.3516 0.0001 -0.1625 -0.2129 0.5642 + -0.4361 -0.3633 0.2169 -0.1040 -0.0084 + 0.0989 -0.1101 -0.0965 -0.0149 -0.0826 + 0.0707 0.0003 -0.0181 0.1002 0.0116 + 0.0070 + 252. (0.00040) RY*( 5) C 8 s( 22.04%)p 0.81( 17.80%)d 2.68( 59.16%) + f 0.05( 1.00%) + 0.0000 -0.0017 0.4686 -0.0289 0.0069 + -0.0140 0.0990 0.3666 0.0048 0.0164 + 0.0649 0.0003 0.1660 -0.0390 -0.0860 + 0.0403 0.0181 0.0041 0.1470 -0.1334 + 0.6032 -0.3066 -0.2095 0.2027 -0.0296 + -0.0055 0.0001 -0.0469 -0.0519 -0.0639 + 0.0089 + 253. (0.00033) RY*( 6) C 8 s( 46.02%)p 0.69( 31.65%)d 0.47( 21.50%) + f 0.02( 0.83%) + 0.0000 0.0072 0.6734 -0.0812 -0.0098 + 0.0077 -0.2503 -0.0144 0.0003 -0.3840 + 0.0173 0.0048 -0.3232 -0.0366 -0.0284 + 0.0262 -0.2929 -0.0933 0.0578 0.0513 + -0.2287 0.2185 0.1138 -0.0071 0.0083 + 0.0108 -0.0072 0.0051 -0.0163 0.0080 + 0.0880 + 254. (0.00016) RY*( 7) C 8 s( 5.67%)p 1.84( 10.45%)d14.74( 83.64%) + f 0.04( 0.23%) + 0.0000 0.0048 -0.1281 0.2007 -0.0065 + 0.0049 -0.0041 0.3050 -0.0003 0.0412 + 0.0043 -0.0004 0.0759 0.0630 -0.0327 + -0.1006 -0.1494 -0.0209 -0.0566 -0.4447 + 0.0063 0.4203 0.4023 0.5128 -0.0101 + -0.0067 0.0073 -0.0310 -0.0212 0.0128 + -0.0237 + 255. (0.00012) RY*( 8) C 8 s( 1.66%)p 9.95( 16.55%)d48.34( 80.38%) + f 0.85( 1.41%) + -0.0000 0.0018 0.0586 0.1010 -0.0547 + -0.0086 -0.1151 -0.0661 -0.0093 -0.0951 + 0.2990 0.0018 -0.0764 -0.2083 -0.0435 + -0.2312 0.5720 0.2543 0.4999 -0.2002 + -0.0184 0.0661 0.1998 -0.1480 0.0636 + -0.0641 -0.0169 -0.0392 0.0200 0.0608 + -0.0057 + 256. (0.00010) RY*( 9) C 8 s( 9.59%)p 6.22( 59.60%)d 3.15( 30.22%) + f 0.06( 0.59%) + 0.0000 0.0077 -0.0883 0.2966 -0.0047 + 0.0088 -0.0062 0.6739 0.0038 -0.0793 + -0.3677 -0.0011 0.0148 -0.0073 0.2161 + 0.0273 -0.0185 -0.0051 0.2732 0.1684 + -0.1786 0.0462 -0.0532 -0.3383 -0.0322 + -0.0521 0.0034 -0.0224 -0.0293 -0.0274 + 0.0054 + 257. (0.00007) RY*(10) C 8 s( 0.57%)p69.90( 40.00%)d97.08( 55.55%) + f 6.79( 3.88%) + 258. (0.00005) RY*(11) C 8 s( 31.85%)p 0.76( 24.10%)d 1.22( 38.89%) + f 0.16( 5.17%) + 259. (0.00004) RY*(12) C 8 s( 5.51%)p 1.71( 9.40%)d14.07( 77.54%) + f 1.37( 7.55%) + 260. (0.00003) RY*(13) C 8 s( 1.48%)p15.88( 23.48%)d48.30( 71.40%) + f 2.46( 3.64%) + 261. (0.00002) RY*(14) C 8 s( 34.59%)p 0.26( 9.12%)d 1.52( 52.71%) + f 0.10( 3.57%) + 262. (0.00000) RY*(15) C 8 s( 5.14%)p 0.09( 0.46%)d18.28( 93.91%) + f 0.10( 0.50%) + 263. (0.00001) RY*(16) C 8 s( 1.72%)p53.95( 92.54%)d 3.22( 5.53%) + f 0.12( 0.21%) + 264. (0.00000) RY*(17) C 8 s( 97.84%)p 0.00( 0.28%)d 0.02( 1.87%) + f 0.00( 0.01%) + 265. (0.00001) RY*(18) C 8 s( 0.80%)p 1.03( 0.82%)d99.99( 98.33%) + f 0.06( 0.05%) + 266. (0.00000) RY*(19) C 8 s( 1.13%)p 5.19( 5.85%)d81.67( 92.13%) + f 0.79( 0.89%) + 267. (0.00000) RY*(20) C 8 s( 0.29%)p 1.03( 0.30%)d11.59( 3.33%) + f99.99( 96.09%) + 268. (0.00000) RY*(21) C 8 s( 1.00%)p 0.94( 0.94%)d 3.54( 3.53%) + f94.79( 94.54%) + 269. (0.00000) RY*(22) C 8 s( 0.07%)p 0.97( 0.07%)d 3.53( 0.26%) + f99.99( 99.59%) + 270. (0.00000) RY*(23) C 8 s( 0.13%)p14.02( 1.79%)d28.04( 3.59%) + f99.99( 94.49%) + 271. (0.00000) RY*(24) C 8 s( 0.93%)p 0.61( 0.57%)d 2.50( 2.32%) + f99.99( 96.19%) + 272. (0.00000) RY*(25) C 8 s( 2.98%)p 0.74( 2.22%)d 0.87( 2.58%) + f30.92( 92.22%) + 273. (0.00000) RY*(26) C 8 s( 3.31%)p 0.31( 1.03%)d 0.40( 1.34%) + f28.49( 94.32%) + 274. (0.00198) RY*( 1) C 9 s( 0.32%)p99.99( 90.25%)d29.54( 9.43%) + f 0.01( 0.00%) + -0.0000 0.0048 0.0547 -0.0129 -0.0026 + -0.0123 -0.5555 -0.0352 -0.0089 -0.6490 + -0.0801 0.0046 0.4014 0.0611 0.0005 + 0.2590 -0.0014 -0.1446 0.0164 -0.0436 + 0.0426 -0.0405 -0.0148 0.0211 -0.0046 + 0.0011 -0.0007 -0.0013 0.0039 0.0026 + -0.0002 + 275. (0.00091) RY*( 2) C 9 s( 1.46%)p65.31( 95.30%)d 2.19( 3.20%) + f 0.03( 0.04%) + -0.0000 -0.0106 0.1200 -0.0086 -0.0044 + 0.0241 -0.7829 -0.1283 -0.0145 0.4930 + 0.0663 0.0063 -0.2742 -0.0111 0.0285 + -0.0028 -0.0084 -0.0103 -0.0811 0.0402 + -0.1473 0.0298 0.0146 0.0005 0.0007 + 0.0052 -0.0005 -0.0040 0.0124 0.0102 + 0.0100 + 276. (0.00056) RY*( 3) C 9 s( 5.99%)p11.92( 71.40%)d 3.67( 22.00%) + f 0.10( 0.61%) + 0.0000 -0.0002 0.2236 -0.0996 -0.0009 + 0.0042 -0.0184 0.0682 -0.0133 -0.4297 + 0.1351 -0.0165 -0.6848 0.1915 0.1416 + -0.2114 0.0133 -0.1230 0.2459 0.0021 + -0.0248 -0.0807 -0.2679 0.0242 -0.0011 + 0.0291 0.0261 0.0475 -0.0044 0.0468 + 0.0099 + 277. (0.00044) RY*( 4) C 9 s( 73.25%)p 0.11( 8.26%)d 0.24( 17.80%) + f 0.01( 0.69%) + -0.0000 -0.0062 0.8368 -0.1794 -0.0081 + 0.0169 0.0573 0.0321 -0.0002 0.0553 + 0.0122 0.0054 0.2677 -0.0552 0.2000 + -0.2157 -0.1085 0.1999 -0.0758 0.0535 + 0.1640 0.0216 0.0574 0.0229 0.0250 + -0.0169 -0.0321 0.0188 0.0385 0.0464 + -0.0311 + 278. (0.00028) RY*( 5) C 9 s( 0.08%)p99.99( 16.06%)d99.99( 82.01%) + f22.33( 1.85%) + -0.0000 0.0016 -0.0031 0.0285 -0.0015 + 0.0053 -0.0223 -0.0498 0.0075 -0.0539 + -0.1673 0.0140 -0.1463 -0.3242 0.2959 + 0.0822 0.7116 0.1451 -0.0790 -0.2459 + 0.2126 0.1443 0.0516 0.2508 0.0307 + 0.0418 -0.0874 -0.0461 -0.0226 0.0113 + -0.0733 + 279. (0.00021) RY*( 6) C 9 s( 3.67%)p 2.08( 7.64%)d23.58( 86.50%) + f 0.60( 2.19%) + 0.0000 -0.0055 0.0765 0.1750 0.0138 + -0.0254 0.1067 -0.1469 0.0157 -0.1740 + -0.0946 -0.0018 -0.0194 0.0546 0.2017 + -0.0351 0.0403 -0.0653 -0.3390 0.2650 + -0.5655 0.5548 -0.0014 -0.0666 -0.0885 + -0.0154 0.0080 -0.1053 0.0082 0.0452 + 0.0236 + 280. (0.00013) RY*( 7) C 9 s( 23.87%)p 0.28( 6.80%)d 2.72( 64.85%) + f 0.19( 4.48%) + 0.0000 -0.0023 0.3736 0.3118 -0.0433 + 0.0184 0.0925 -0.2018 0.0109 0.0459 + 0.0176 -0.0089 -0.1117 0.0571 -0.5923 + 0.3249 0.1894 -0.1468 0.1366 0.0829 + 0.1918 0.2483 -0.0851 -0.0595 0.0332 + 0.0499 -0.0227 0.0147 -0.0919 -0.1713 + 0.0518 + 281. (0.00006) RY*( 8) C 9 s( 4.25%)p 2.71( 11.50%)d18.57( 78.86%) + f 1.27( 5.40%) + 282. (0.00004) RY*( 9) C 9 s( 9.06%)p 1.87( 16.93%)d 7.76( 70.36%) + f 0.40( 3.65%) + 283. (0.00004) RY*(10) C 9 s( 0.60%)p27.18( 16.25%)d99.99( 81.58%) + f 2.62( 1.57%) + 284. (0.00001) RY*(11) C 9 s( 4.82%)p 1.37( 6.62%)d18.36( 88.46%) + f 0.02( 0.11%) + 285. (0.00001) RY*(12) C 9 s( 56.84%)p 0.04( 2.50%)d 0.59( 33.57%) + f 0.12( 7.09%) + 286. (0.00001) RY*(13) C 9 s( 0.12%)p99.99( 71.26%)d99.99( 28.60%) + f 0.19( 0.02%) + 287. (0.00001) RY*(14) C 9 s( 1.65%)p45.19( 74.74%)d12.05( 19.93%) + f 2.22( 3.67%) + 288. (0.00000) RY*(15) C 9 s( 2.35%)p 2.70( 6.34%)d38.92( 91.27%) + f 0.02( 0.05%) + 289. (0.00001) RY*(16) C 9 s( 0.70%)p78.75( 55.50%)d62.12( 43.78%) + f 0.03( 0.02%) + 290. (0.00000) RY*(17) C 9 s( 98.80%)p 0.01( 0.79%)d 0.00( 0.33%) + f 0.00( 0.07%) + 291. (0.00001) RY*(18) C 9 s( 0.86%)p39.43( 33.90%)d75.86( 65.22%) + f 0.03( 0.02%) + 292. (0.00000) RY*(19) C 9 s( 1.44%)p 0.75( 1.08%)d67.74( 97.33%) + f 0.11( 0.16%) + 293. (0.00000) RY*(20) C 9 s( 2.47%)p 1.09( 2.69%)d 0.73( 1.81%) + f37.71( 93.04%) + 294. (0.00000) RY*(21) C 9 s( 1.43%)p 1.63( 2.33%)d 0.92( 1.31%) + f66.31( 94.93%) + 295. (0.00000) RY*(22) C 9 s( 0.49%)p 1.57( 0.77%)d 3.66( 1.79%) + f99.99( 96.95%) + 296. (0.00000) RY*(23) C 9 s( 2.26%)p 0.35( 0.79%)d 1.34( 3.02%) + f41.52( 93.92%) + 297. (0.00000) RY*(24) C 9 s( 0.07%)p 0.89( 0.07%)d35.00( 2.58%) + f99.99( 97.28%) + 298. (0.00000) RY*(25) C 9 s( 3.12%)p 0.16( 0.49%)d 0.96( 2.99%) + f29.94( 93.41%) + 299. (0.00001) RY*(26) C 9 s( 0.13%)p 1.19( 0.16%)d 7.53( 0.99%) + f99.99( 98.72%) + 300. (0.00204) RY*( 1) C 10 s( 0.87%)p99.99( 89.81%)d10.75( 9.32%) + f 0.01( 0.01%) + -0.0000 0.0033 0.0930 -0.0034 -0.0014 + 0.0083 0.2718 -0.0070 -0.0146 -0.8122 + -0.0768 0.0038 0.3919 0.0676 -0.0357 + -0.1446 0.0064 0.1088 0.0113 -0.0969 + 0.0444 -0.2139 -0.0269 0.0335 -0.0090 + -0.0034 0.0017 -0.0025 -0.0023 0.0006 + -0.0019 + 301. (0.00089) RY*( 2) C 10 s( 3.38%)p27.23( 92.03%)d 1.33( 4.49%) + f 0.03( 0.10%) + -0.0000 -0.0088 0.1835 0.0068 0.0021 + -0.0256 0.8992 0.1376 -0.0065 0.1605 + 0.0145 0.0046 -0.2570 -0.0009 0.0500 + -0.0089 0.0044 0.0062 -0.0931 0.0568 + -0.1597 0.0640 0.0248 -0.0117 -0.0055 + -0.0016 -0.0024 -0.0196 -0.0029 -0.0037 + 0.0238 + 302. (0.00060) RY*( 3) C 10 s( 1.94%)p40.07( 77.76%)d10.19( 19.78%) + f 0.27( 0.52%) + -0.0000 0.0011 0.1182 -0.0737 0.0009 + -0.0060 -0.1389 -0.0243 -0.0120 -0.4020 + 0.1325 -0.0184 -0.7443 0.1553 -0.1223 + 0.1835 0.0004 0.0718 0.2513 -0.0680 + -0.1063 0.0348 -0.2473 0.0510 0.0010 + -0.0228 0.0164 0.0367 -0.0157 -0.0271 + 0.0452 + 303. (0.00039) RY*( 4) C 10 s( 64.89%)p 0.11( 7.44%)d 0.41( 26.91%) + f 0.01( 0.76%) + -0.0000 -0.0001 0.7704 -0.2353 0.0002 + -0.0137 -0.1331 -0.0572 -0.0007 0.0319 + 0.0425 0.0026 0.2230 0.0259 -0.2740 + 0.2433 0.1947 -0.0997 -0.1102 0.1437 + -0.1372 0.1757 0.0640 -0.0200 0.0136 + 0.0264 -0.0105 0.0015 -0.0442 -0.0538 + 0.0422 + 304. (0.00023) RY*( 5) C 10 s( 2.38%)p 3.08( 7.34%)d36.59( 87.06%) + f 1.35( 3.22%) + 0.0000 -0.0030 -0.0987 0.1171 0.0179 + 0.0320 -0.1613 0.0525 0.0016 -0.1916 + -0.0705 -0.0024 0.0025 0.0435 0.1689 + -0.2329 -0.1364 0.0976 -0.3013 0.2060 + -0.6539 0.4419 0.0325 -0.0516 -0.0992 + 0.0210 0.0039 -0.0888 0.0870 -0.0091 + 0.0796 + 305. (0.00013) RY*( 6) C 10 s( 29.33%)p 0.31( 9.15%)d 2.04( 59.71%) + f 0.06( 1.80%) + 0.0000 -0.0020 0.4560 0.2904 -0.0320 + -0.0086 -0.1238 0.2022 0.0144 0.0145 + -0.1117 -0.0077 -0.1459 0.0314 0.2839 + -0.5164 -0.0144 0.1547 0.1021 0.1188 + 0.4021 0.1562 -0.0383 -0.1170 0.0486 + -0.0387 -0.0026 0.0534 0.0309 0.0614 + -0.0812 + 306. (0.00012) RY*( 7) C 10 s( 0.82%)p25.38( 20.71%)d93.97( 76.68%) + f 2.20( 1.79%) + 0.0000 -0.0019 0.0764 -0.0469 -0.0111 + -0.0015 -0.0148 -0.0299 0.0047 -0.1009 + -0.2195 0.0076 -0.1761 -0.3414 -0.3193 + -0.2332 -0.4931 -0.5238 -0.0932 -0.0638 + 0.0695 0.0244 0.1787 0.2069 0.0262 + -0.0401 -0.0636 -0.0344 0.0680 -0.0473 + -0.0594 + 307. (0.00008) RY*( 8) C 10 s( 1.24%)p11.75( 14.60%)d66.26( 82.31%) + f 1.49( 1.85%) + 308. (0.00004) RY*( 9) C 10 s( 8.34%)p 0.29( 2.41%)d10.24( 85.45%) + f 0.46( 3.81%) + 309. (0.00004) RY*(10) C 10 s( 1.14%)p12.41( 14.18%)d68.68( 78.50%) + f 5.41( 6.18%) + 310. (0.00001) RY*(11) C 10 s( 2.03%)p36.27( 73.62%)d 8.47( 17.20%) + f 3.52( 7.15%) + 311. (0.00002) RY*(12) C 10 s( 30.40%)p 0.56( 16.94%)d 1.35( 41.17%) + f 0.38( 11.49%) + 312. (0.00000) RY*(13) C 10 s( 7.17%)p 0.69( 4.98%)d11.75( 84.26%) + f 0.50( 3.60%) + 313. (0.00000) RY*(14) C 10 s( 98.69%)p 0.00( 0.13%)d 0.01( 1.13%) + f 0.00( 0.05%) + 314. (0.00000) RY*(15) C 10 s( 1.18%)p 1.69( 2.01%)d81.62( 96.71%) + f 0.08( 0.10%) + 315. (0.00001) RY*(16) C 10 s( 10.75%)p 6.46( 69.47%)d 1.67( 18.00%) + f 0.17( 1.78%) + 316. (0.00001) RY*(17) C 10 s( 15.07%)p 0.37( 5.51%)d 5.22( 78.60%) + f 0.05( 0.82%) + 317. (0.00001) RY*(18) C 10 s( 0.24%)p99.99( 78.43%)d86.65( 21.11%) + f 0.89( 0.22%) + 318. (0.00000) RY*(19) C 10 s( 3.94%)p 0.28( 1.08%)d24.08( 94.90%) + f 0.02( 0.07%) + 319. (0.00000) RY*(20) C 10 s( 2.64%)p 0.72( 1.91%)d 1.39( 3.66%) + f34.73( 91.79%) + 320. (0.00000) RY*(21) C 10 s( 0.32%)p12.15( 3.90%)d 2.51( 0.81%) + f99.99( 94.98%) + 321. (0.00000) RY*(22) C 10 s( 0.05%)p 4.35( 0.22%)d10.88( 0.56%) + f99.99( 99.17%) + 322. (0.00000) RY*(23) C 10 s( 2.23%)p 1.20( 2.68%)d 0.89( 1.98%) + f41.83( 93.11%) + 323. (0.00000) RY*(24) C 10 s( 1.92%)p 0.44( 0.85%)d 1.52( 2.92%) + f49.15( 94.31%) + 324. (0.00000) RY*(25) C 10 s( 7.92%)p 0.36( 2.82%)d 0.50( 3.94%) + f10.77( 85.31%) + 325. (0.00000) RY*(26) C 10 s( 1.19%)p 0.35( 0.42%)d 2.04( 2.43%) + f80.52( 95.96%) + 326. (0.00336) RY*( 1) C 11 s( 3.00%)p29.05( 87.10%)d 3.29( 9.86%) + f 0.02( 0.05%) + -0.0000 0.0055 0.1591 0.0682 0.0012 + 0.0151 -0.9127 -0.0188 -0.0043 0.1895 + -0.0202 -0.0025 -0.0314 0.0048 0.1387 + -0.1005 -0.0466 0.0257 0.0021 0.0761 + -0.0939 0.2121 0.0708 -0.0426 0.0173 + -0.0074 -0.0022 0.0028 -0.0028 0.0094 + 0.0011 + 327. (0.00222) RY*( 2) C 11 s( 0.00%)p 1.00( 94.41%)d 0.06( 5.46%) + f 0.00( 0.13%) + 0.0000 -0.0001 -0.0004 0.0031 0.0001 + 0.0010 0.1878 0.0048 0.0052 0.9528 + -0.0250 -0.0085 0.0031 0.0154 -0.0502 + 0.2120 -0.0036 0.0054 -0.0069 -0.0010 + -0.0216 0.0812 -0.0056 0.0034 -0.0084 + 0.0001 0.0031 0.0013 -0.0043 -0.0199 + -0.0281 + 328. (0.00063) RY*( 3) C 11 s( 0.72%)p75.44( 54.15%)d61.71( 44.29%) + f 1.17( 0.84%) + 0.0000 0.0013 0.0708 -0.0454 -0.0098 + -0.0020 0.1512 0.0583 0.0046 0.0462 + -0.2713 0.0003 -0.6621 0.0325 0.5374 + -0.1910 -0.2535 -0.0464 0.0591 0.1058 + 0.0754 -0.0986 0.0708 -0.1269 0.0593 + 0.0227 -0.0021 0.0574 -0.0222 -0.0233 + 0.0067 + 329. (0.00056) RY*( 4) C 11 s( 0.90%)p68.36( 61.44%)d40.72( 36.59%) + f 1.20( 1.08%) + -0.0000 0.0022 0.0761 -0.0557 -0.0097 + -0.0033 0.0985 0.0474 -0.0037 0.0511 + -0.3279 0.0032 0.6371 0.2937 0.4245 + -0.2510 -0.0008 0.3047 0.0563 0.0057 + 0.0111 -0.0892 0.1267 -0.0499 0.0913 + 0.0186 -0.0092 -0.0206 0.0323 -0.0185 + -0.0133 + 330. (0.00046) RY*( 5) C 11 s( 6.71%)p 3.03( 20.37%)d10.59( 71.10%) + f 0.27( 1.82%) + 0.0000 0.0021 0.2588 -0.0116 0.0044 + 0.0061 -0.0651 -0.4312 -0.0044 0.0477 + -0.0572 -0.0087 -0.0664 0.0584 -0.0470 + -0.0644 0.1091 -0.0025 0.3284 -0.2969 + 0.5853 -0.1048 -0.0103 0.3784 0.0109 + -0.0056 0.0119 0.0460 0.0955 0.0539 + -0.0612 + 331. (0.00030) RY*( 6) C 11 s( 21.72%)p 0.26( 5.66%)d 3.32( 72.15%) + f 0.02( 0.47%) + -0.0000 -0.0061 0.4519 -0.1136 0.0034 + 0.0031 -0.0410 0.0912 -0.0016 -0.0047 + 0.0578 0.0154 0.1836 -0.0965 -0.1643 + 0.1829 -0.3452 -0.0895 0.0397 0.3662 + 0.3240 -0.3157 -0.1701 -0.4057 -0.0206 + 0.0036 -0.0039 0.0374 0.0037 0.0341 + -0.0411 + 332. (0.00023) RY*( 7) C 11 s( 59.29%)p 0.11( 6.74%)d 0.54( 32.16%) + f 0.03( 1.82%) + -0.0000 -0.0051 0.7593 -0.1278 -0.0023 + -0.0078 0.1826 0.1490 0.0006 -0.0501 + 0.0771 -0.0059 -0.0420 -0.0384 0.0440 + -0.0628 0.0952 0.0259 -0.3003 -0.0906 + -0.2001 0.3038 -0.0647 0.2666 0.0004 + -0.0008 -0.0035 -0.0179 0.0279 -0.0969 + 0.0876 + 333. (0.00022) RY*( 8) C 11 s( 0.42%)p25.35( 10.54%)d99.99( 88.11%) + f 2.25( 0.94%) + 0.0000 -0.0042 0.0514 -0.0376 0.0091 + 0.0037 -0.0784 0.0465 0.0070 0.0168 + -0.0515 -0.0115 -0.2432 0.1865 -0.0378 + 0.0804 0.7151 0.3531 -0.2435 0.1512 + 0.1473 -0.2436 -0.1162 -0.2460 0.0257 + -0.0029 0.0052 -0.0720 0.0193 0.0556 + 0.0053 + 334. (0.00012) RY*( 9) C 11 s( 11.24%)p 1.39( 15.67%)d 6.33( 71.10%) + f 0.18( 2.00%) + 0.0000 0.0067 0.1943 0.2686 -0.0496 + 0.0045 0.1286 0.0958 -0.0014 -0.0184 + 0.3043 -0.0007 -0.0073 -0.1947 0.0788 + 0.0215 0.2575 0.0746 0.5675 0.0329 + -0.0481 0.1401 0.4490 -0.2928 0.0142 + 0.0353 -0.0189 -0.0548 0.0314 -0.0560 + 0.1052 + 335. (0.00009) RY*(10) C 11 s( 4.70%)p10.25( 48.16%)d 9.77( 45.91%) + f 0.26( 1.22%) + 336. (0.00008) RY*(11) C 11 s( 6.80%)p 5.92( 40.27%)d 6.32( 43.00%) + f 1.46( 9.92%) + 337. (0.00004) RY*(12) C 11 s( 2.62%)p 5.03( 13.20%)d28.50( 74.78%) + f 3.58( 9.40%) + 338. (0.00004) RY*(13) C 11 s( 43.79%)p 0.54( 23.65%)d 0.61( 26.63%) + f 0.14( 5.93%) + 339. (0.00002) RY*(14) C 11 s( 8.59%)p 0.23( 1.96%)d 8.38( 72.03%) + f 2.03( 17.41%) + 340. (0.00002) RY*(15) C 11 s( 0.41%)p99.99( 82.14%)d18.24( 7.45%) + f24.49( 10.00%) + 341. (0.00001) RY*(16) C 11 s( 1.86%)p 2.27( 4.22%)d44.76( 83.14%) + f 5.80( 10.78%) + 342. (0.00000) RY*(17) C 11 s( 99.06%)p 0.00( 0.06%)d 0.01( 0.75%) + f 0.00( 0.13%) + 343. (0.00001) RY*(18) C 11 s( 9.27%)p 0.72( 6.63%)d 8.81( 81.73%) + f 0.25( 2.36%) + 344. (0.00001) RY*(19) C 11 s( 1.36%)p 2.61( 3.55%)d69.07( 93.84%) + f 0.92( 1.25%) + 345. (0.00000) RY*(20) C 11 s( 0.01%)p99.99( 4.39%)d99.99( 4.26%) + f99.99( 91.34%) + 346. (0.00000) RY*(21) C 11 s( 3.05%)p 0.35( 1.07%)d 1.62( 4.96%) + f29.76( 90.91%) + 347. (0.00000) RY*(22) C 11 s( 0.01%)p54.59( 0.76%)d45.20( 0.63%) + f99.99( 98.59%) + 348. (0.00000) RY*(23) C 11 s( 0.16%)p 6.23( 1.02%)d25.93( 4.24%) + f99.99( 94.57%) + 349. (0.00000) RY*(24) C 11 s( 4.28%)p 1.45( 6.19%)d 2.39( 10.25%) + f18.50( 79.27%) + 350. (0.00000) RY*(25) C 11 s( 7.95%)p 0.23( 1.80%)d 0.94( 7.51%) + f10.40( 82.74%) + 351. (0.00000) RY*(26) C 11 s( 2.12%)p 2.37( 5.03%)d 3.70( 7.86%) + f40.01( 84.98%) + 352. (0.00339) RY*( 1) C 12 s( 3.25%)p27.64( 89.86%)d 2.10( 6.82%) + f 0.02( 0.07%) + -0.0000 0.0040 0.1652 0.0721 0.0033 + -0.0147 0.9316 0.0126 0.0025 -0.1733 + -0.0050 0.0023 0.0176 -0.0001 0.0174 + -0.0925 0.0028 0.0033 0.0052 -0.0113 + -0.0474 0.2383 -0.0027 -0.0113 0.0007 + 0.0246 -0.0047 -0.0025 -0.0063 -0.0002 + -0.0000 + 353. (0.00221) RY*( 2) C 12 s( 0.00%)p 1.00( 94.82%)d 0.05( 5.07%) + f 0.00( 0.12%) + 0.0000 0.0001 -0.0001 0.0042 0.0004 + -0.0010 -0.1673 0.0075 -0.0054 -0.8715 + 0.0389 -0.0073 0.3986 0.0113 0.0100 + 0.1914 0.0197 -0.0922 -0.0029 0.0177 + 0.0084 0.0676 0.0062 -0.0037 -0.0035 + -0.0033 0.0021 -0.0095 0.0040 0.0199 + 0.0253 + 354. (0.00072) RY*( 3) C 12 s( 0.00%)p 1.00( 89.01%)d 0.12( 10.35%) + f 0.01( 0.64%) + -0.0000 0.0001 0.0064 0.0013 0.0006 + 0.0010 0.0561 0.0056 0.0054 0.3872 + 0.0173 -0.0009 0.8551 0.0734 -0.2504 + -0.0349 -0.0393 -0.1678 0.0052 0.0366 + -0.0911 -0.0141 0.0027 -0.0028 -0.0124 + -0.0082 -0.0228 -0.0664 0.0264 -0.0095 + -0.0212 + 355. (0.00052) RY*( 4) C 12 s( 13.59%)p 0.96( 13.07%)d 5.24( 71.26%) + f 0.15( 2.08%) + -0.0000 0.0016 0.3571 -0.0913 0.0075 + -0.0079 0.1061 0.3368 0.0013 -0.0162 + -0.0748 0.0033 -0.0085 -0.0072 -0.2387 + 0.1769 0.0371 0.0241 -0.0158 0.1932 + 0.6094 -0.4392 0.0087 0.1428 -0.0037 + -0.0238 0.0035 0.0135 0.0398 -0.1164 + 0.0697 + 356. (0.00039) RY*( 5) C 12 s( 0.48%)p99.99( 54.67%)d89.82( 42.68%) + f 4.57( 2.17%) + -0.0000 -0.0006 0.0516 -0.0457 0.0024 + 0.0006 -0.0147 0.1441 0.0005 -0.0332 + 0.6943 -0.0025 0.0811 0.1896 0.3667 + -0.4564 -0.1670 -0.0100 0.0573 -0.0033 + 0.1423 -0.1617 -0.0753 0.0258 0.0711 + 0.0155 0.0915 -0.0103 0.0090 0.0487 + 0.0742 + 357. (0.00027) RY*( 6) C 12 s( 5.95%)p 0.69( 4.09%)d15.08( 89.73%) + f 0.04( 0.23%) + -0.0000 -0.0060 0.2270 -0.0891 0.0040 + -0.0021 0.0157 -0.1940 -0.0016 -0.0165 + 0.0135 -0.0098 -0.0321 0.0376 -0.1158 + 0.0948 -0.1883 -0.1770 -0.1014 -0.8178 + 0.0614 -0.1748 -0.2927 -0.0950 0.0071 + 0.0015 -0.0186 -0.0171 -0.0318 -0.0227 + -0.0103 + 358. (0.00021) RY*( 7) C 12 s( 3.33%)p 2.39( 7.96%)d25.95( 86.43%) + f 0.68( 2.28%) + 0.0000 -0.0000 0.1755 -0.0498 -0.0017 + 0.0011 -0.0752 0.0566 -0.0124 -0.0731 + -0.0920 -0.0057 -0.1447 0.1892 -0.2857 + -0.0557 -0.7799 -0.0450 0.2389 0.2299 + -0.1752 0.1258 -0.0822 0.0779 0.0480 + -0.0329 -0.0697 -0.0397 0.0556 -0.0113 + -0.0988 + 359. (0.00021) RY*( 8) C 12 s( 45.56%)p 0.13( 5.71%)d 1.02( 46.38%) + f 0.05( 2.35%) + -0.0000 -0.0048 0.6389 -0.2177 -0.0057 + 0.0101 -0.1760 0.0392 0.0045 0.0743 + -0.0904 0.0045 0.0652 -0.0808 0.2274 + -0.0233 0.2805 0.0865 0.1705 0.0682 + -0.1466 0.3081 -0.3753 0.1854 -0.0055 + -0.0306 0.0298 0.0248 0.0813 0.1166 + -0.0284 + 360. (0.00013) RY*( 9) C 12 s( 30.35%)p 0.44( 13.40%)d 1.77( 53.83%) + f 0.08( 2.43%) + 0.0000 0.0039 0.4907 0.2448 -0.0520 + -0.0012 -0.1366 -0.0229 -0.0068 0.0212 + 0.3166 -0.0010 -0.1168 0.0193 -0.2800 + 0.0163 0.1047 -0.1237 -0.1880 -0.0126 + -0.0927 0.1639 0.5283 -0.2888 -0.0401 + -0.0493 0.0243 0.0750 0.0111 0.0989 + -0.0640 + 361. (0.00010) RY*(10) C 12 s( 5.32%)p 6.02( 32.03%)d11.37( 60.47%) + f 0.41( 2.19%) + 362. (0.00007) RY*(11) C 12 s( 0.33%)p36.96( 12.16%)d99.99( 79.60%) + f24.07( 7.92%) + 363. (0.00007) RY*(12) C 12 s( 13.93%)p 1.78( 24.80%)d 4.04( 56.24%) + f 0.36( 5.03%) + 364. (0.00002) RY*(13) C 12 s( 40.51%)p 0.38( 15.57%)d 0.64( 25.80%) + f 0.45( 18.12%) + 365. (0.00003) RY*(14) C 12 s( 4.56%)p 3.77( 17.20%)d10.39( 47.41%) + f 6.76( 30.83%) + 366. (0.00001) RY*(15) C 12 s( 0.29%)p99.99( 88.30%)d36.54( 10.56%) + f 2.95( 0.85%) + 367. (0.00000) RY*(16) C 12 s( 99.02%)p 0.00( 0.02%)d 0.01( 0.72%) + f 0.00( 0.24%) + 368. (0.00001) RY*(17) C 12 s( 0.81%)p 5.15( 4.20%)d99.99( 94.08%) + f 1.12( 0.91%) + 369. (0.00000) RY*(18) C 12 s( 6.68%)p 0.21( 1.43%)d13.74( 91.82%) + f 0.01( 0.07%) + 370. (0.00001) RY*(19) C 12 s( 6.30%)p 1.81( 11.40%)d11.18( 70.45%) + f 1.88( 11.85%) + 371. (0.00000) RY*(20) C 12 s( 0.00%)p 1.00( 0.28%)d 6.64( 1.83%) + f99.99( 97.89%) + 372. (0.00000) RY*(21) C 12 s( 11.89%)p 0.44( 5.27%)d 1.70( 20.21%) + f 5.27( 62.64%) + 373. (0.00000) RY*(22) C 12 s( 0.19%)p16.55( 3.19%)d34.50( 6.64%) + f99.99( 89.98%) + 374. (0.00000) RY*(23) C 12 s( 0.48%)p 2.35( 1.13%)d 4.15( 1.99%) + f99.99( 96.40%) + 375. (0.00000) RY*(24) C 12 s( 4.35%)p 1.09( 4.74%)d 1.00( 4.37%) + f19.91( 86.55%) + 376. (0.00000) RY*(25) C 12 s( 0.84%)p 5.75( 4.85%)d14.19( 11.98%) + f97.54( 82.32%) + 377. (0.00001) RY*(26) C 12 s( 2.05%)p 0.48( 0.99%)d 1.53( 3.13%) + f45.79( 93.83%) + 378. (0.00249) RY*( 1) C 13 s( 2.49%)p34.25( 85.17%)d 4.93( 12.25%) + f 0.04( 0.09%) + -0.0000 0.0053 0.1574 0.0073 0.0006 + -0.0113 -0.3437 -0.0260 0.0127 0.8452 + 0.1034 -0.0002 0.0816 0.0278 0.1298 + -0.2580 0.0189 -0.0513 -0.0019 0.0200 + -0.0228 -0.1825 0.0369 -0.0223 -0.0064 + -0.0215 -0.0015 -0.0007 0.0065 -0.0111 + -0.0165 + 379. (0.00090) RY*( 2) C 13 s( 3.27%)p24.47( 80.05%)d 4.91( 16.06%) + f 0.19( 0.61%) + -0.0000 -0.0032 0.1806 0.0061 -0.0068 + 0.0241 -0.7995 -0.1409 0.0078 -0.3543 + -0.0519 0.0031 -0.1123 -0.0036 0.0922 + -0.0572 -0.0163 0.0027 0.0250 -0.0263 + -0.3173 0.1747 0.1250 -0.0210 0.0015 + -0.0409 0.0341 0.0044 0.0025 0.0310 + -0.0480 + 380. (0.00068) RY*( 3) C 13 s( 0.07%)p99.99( 78.68%)d99.99( 20.69%) + f 8.66( 0.57%) + 0.0000 0.0004 -0.0129 0.0219 0.0026 + -0.0051 0.0036 -0.0194 -0.0037 -0.1147 + 0.0672 0.0097 0.8423 -0.2432 0.0911 + -0.1280 0.0041 0.1813 0.3697 -0.0531 + -0.0490 0.0415 0.0751 0.0095 0.0146 + -0.0361 -0.0062 -0.0626 -0.0049 -0.0101 + 0.0075 + 381. (0.00044) RY*( 4) C 13 s( 56.18%)p 0.20( 11.31%)d 0.55( 30.84%) + f 0.03( 1.68%) + 0.0000 0.0032 0.7235 -0.1960 0.0008 + 0.0008 0.3108 0.0134 -0.0013 0.1212 + -0.0266 0.0004 0.0284 0.0093 -0.2096 + 0.1389 -0.0627 0.0054 0.0079 -0.0503 + -0.3759 0.2936 0.1016 0.0275 0.0113 + -0.0421 0.0412 0.0221 -0.0074 0.1101 + -0.0222 + 382. (0.00034) RY*( 5) C 13 s( 3.37%)p 5.01( 16.92%)d23.01( 77.64%) + f 0.61( 2.07%) + 0.0000 0.0070 -0.0893 0.1599 -0.0123 + -0.0275 0.3389 -0.1355 -0.0129 -0.0441 + 0.0574 -0.0036 -0.1705 -0.0272 0.5215 + -0.5436 0.0977 -0.0226 -0.0871 0.0057 + -0.2555 0.3112 0.1558 -0.0695 -0.0094 + -0.0723 0.0063 0.0075 0.0471 -0.0863 + -0.0750 + 383. (0.00020) RY*( 6) C 13 s( 1.21%)p11.95( 14.50%)d68.04( 82.57%) + f 1.41( 1.71%) + 0.0000 0.0022 0.1062 0.0290 -0.0028 + 0.0032 0.0167 -0.0206 -0.0051 -0.1023 + -0.0609 0.0043 0.2061 0.2960 0.1616 + -0.0456 -0.4828 -0.6678 -0.0388 -0.2657 + 0.1744 -0.0218 0.0094 -0.1240 0.0679 + -0.0463 0.0120 -0.0054 -0.0973 -0.0271 + -0.0056 + 384. (0.00013) RY*( 7) C 13 s( 22.74%)p 0.26( 5.89%)d 3.01( 68.36%) + f 0.13( 3.00%) + -0.0000 0.0079 0.4680 -0.0844 -0.0345 + 0.0232 -0.0097 -0.0500 -0.0095 -0.1906 + -0.0553 -0.0010 -0.0669 -0.1088 0.0823 + -0.2558 0.1028 0.1754 -0.0782 0.0820 + 0.6625 -0.1593 0.2936 -0.0823 0.0452 + 0.0061 0.1598 0.0339 0.0201 -0.0291 + -0.0057 + 385. (0.00008) RY*( 8) C 13 s( 19.30%)p 0.93( 17.99%)d 3.00( 57.80%) + f 0.25( 4.91%) + 386. (0.00005) RY*( 9) C 13 s( 3.30%)p 7.51( 24.76%)d20.75( 68.46%) + f 1.06( 3.49%) + 387. (0.00003) RY*(10) C 13 s( 6.66%)p 3.39( 22.61%)d 9.52( 63.46%) + f 1.09( 7.26%) + 388. (0.00002) RY*(11) C 13 s( 60.89%)p 0.03( 2.12%)d 0.49( 29.57%) + f 0.12( 7.42%) + 389. (0.00001) RY*(12) C 13 s( 4.59%)p17.52( 80.51%)d 3.23( 14.83%) + f 0.02( 0.07%) + 390. (0.00000) RY*(13) C 13 s( 1.89%)p39.69( 75.00%)d12.16( 22.98%) + f 0.07( 0.12%) + 391. (0.00001) RY*(14) C 13 s( 0.19%)p45.79( 8.59%)d99.99( 90.95%) + f 1.47( 0.28%) + 392. (0.00001) RY*(15) C 13 s( 0.82%)p64.75( 53.40%)d41.84( 34.50%) + f13.67( 11.27%) + 393. (0.00000) RY*(16) C 13 s( 98.34%)p 0.00( 0.11%)d 0.01( 1.47%) + f 0.00( 0.08%) + 394. (0.00001) RY*(17) C 13 s( 3.78%)p 2.07( 7.83%)d22.80( 86.11%) + f 0.61( 2.29%) + 395. (0.00000) RY*(18) C 13 s( 0.05%)p11.72( 0.63%)d99.99( 99.30%) + f 0.17( 0.01%) + 396. (0.00000) RY*(19) C 13 s( 1.07%)p 0.76( 0.82%)d91.40( 98.07%) + f 0.04( 0.04%) + 397. (0.00000) RY*(20) C 13 s( 1.80%)p 1.42( 2.56%)d 0.77( 1.39%) + f52.32( 94.25%) + 398. (0.00000) RY*(21) C 13 s( 0.42%)p 2.22( 0.93%)d 6.63( 2.76%) + f99.99( 95.89%) + 399. (0.00000) RY*(22) C 13 s( 3.17%)p 1.67( 5.29%)d 0.82( 2.60%) + f28.04( 88.94%) + 400. (0.00000) RY*(23) C 13 s( 1.67%)p 0.94( 1.57%)d 0.67( 1.12%) + f57.32( 95.64%) + 401. (0.00000) RY*(24) C 13 s( 0.32%)p 2.54( 0.81%)d 6.35( 2.01%) + f99.99( 96.87%) + 402. (0.00001) RY*(25) C 13 s( 2.25%)p 0.08( 0.19%)d 5.48( 12.34%) + f37.87( 85.23%) + 403. (0.00000) RY*(26) C 13 s( 0.25%)p 8.64( 2.17%)d 5.80( 1.46%) + f99.99( 96.12%) + 404. (0.00258) RY*( 1) C 14 s( 1.82%)p46.16( 84.19%)d 7.61( 13.88%) + f 0.06( 0.11%) + -0.0000 0.0060 0.1303 0.0346 0.0047 + 0.0147 0.5250 0.0269 0.0194 0.7377 + 0.0663 0.0034 0.1275 0.0116 -0.0299 + 0.3057 -0.0066 0.0411 -0.0343 0.0431 + 0.1241 -0.1326 0.0671 -0.0463 0.0083 + -0.0006 0.0233 0.0073 -0.0002 0.0001 + 0.0210 + 405. (0.00101) RY*( 2) C 14 s( 0.38%)p99.99( 92.37%)d18.50( 6.96%) + f 0.77( 0.29%) + -0.0000 -0.0030 0.0268 0.0550 0.0043 + -0.0272 0.7708 0.2132 0.0225 -0.5092 + -0.1429 0.0015 -0.0558 0.0001 -0.0742 + 0.0761 -0.0223 0.0128 0.0309 -0.0171 + -0.1645 0.1520 -0.0744 0.0276 -0.0059 + -0.0335 -0.0101 -0.0084 0.0052 0.0005 + -0.0392 + 406. (0.00056) RY*( 3) C 14 s( 0.06%)p99.99( 76.17%)d99.99( 23.32%) + f 7.97( 0.46%) + 0.0000 -0.0004 0.0229 -0.0072 0.0006 + 0.0008 0.0261 -0.0149 0.0019 0.1283 + -0.0172 -0.0171 -0.8472 0.1610 0.0751 + -0.0492 -0.3013 0.1708 -0.2969 0.0777 + -0.0186 -0.0118 -0.0959 0.0361 -0.0093 + -0.0170 0.0026 -0.0036 -0.0626 -0.0127 + 0.0100 + 407. (0.00039) RY*( 4) C 14 s( 63.25%)p 0.06( 3.58%)d 0.52( 32.73%) + f 0.01( 0.44%) + 0.0000 -0.0062 0.7804 -0.1530 0.0053 + -0.0169 0.0696 0.0091 0.0022 -0.1115 + 0.1330 0.0002 0.0218 0.0037 0.3153 + -0.3067 0.0687 -0.0570 0.0323 -0.0093 + 0.2023 -0.2398 -0.1353 0.0892 0.0045 + -0.0450 0.0250 0.0145 0.0122 -0.0188 + 0.0319 + 408. (0.00026) RY*( 5) C 14 s( 4.41%)p 2.93( 12.93%)d18.27( 80.56%) + f 0.48( 2.10%) + 0.0000 -0.0093 0.2067 -0.0196 0.0299 + 0.0230 -0.0476 -0.0227 -0.0144 0.3077 + -0.1684 -0.0007 0.0522 -0.0001 0.2364 + -0.1361 0.0175 0.0048 0.1098 -0.1202 + -0.4564 0.6769 -0.1734 0.0880 -0.0260 + 0.0192 -0.0859 -0.0360 0.0145 -0.0897 + -0.0552 + 409. (0.00016) RY*( 6) C 14 s( 0.06%)p11.81( 0.74%)d99.99( 98.65%) + f 8.77( 0.55%) + 0.0000 -0.0004 0.0239 0.0072 -0.0023 + 0.0002 -0.0170 0.0205 -0.0007 0.0151 + -0.0075 -0.0078 -0.0706 0.0370 0.0060 + 0.0773 -0.3836 -0.6689 0.3295 0.5073 + 0.0649 0.0966 0.0311 0.0737 0.0379 + 0.0172 -0.0097 -0.0013 0.0578 0.0179 + -0.0046 + 410. (0.00007) RY*( 7) C 14 s( 23.09%)p 0.77( 17.76%)d 2.29( 52.79%) + f 0.28( 6.35%) + 411. (0.00004) RY*( 8) C 14 s( 5.02%)p 1.61( 8.08%)d16.46( 82.55%) + f 0.87( 4.36%) + 412. (0.00002) RY*( 9) C 14 s( 65.76%)p 0.08( 5.55%)d 0.18( 11.73%) + f 0.26( 16.97%) + 413. (0.00001) RY*(10) C 14 s( 3.65%)p22.12( 80.70%)d 4.00( 14.58%) + f 0.29( 1.08%) + 414. (0.00001) RY*(11) C 14 s( 5.82%)p13.78( 80.19%)d 1.63( 9.49%) + f 0.77( 4.51%) + 415. (0.00001) RY*(12) C 14 s( 0.89%)p13.30( 11.80%)d98.18( 87.12%) + f 0.22( 0.19%) + 416. (0.00002) RY*(13) C 14 s( 1.54%)p 4.25( 6.56%)d57.85( 89.23%) + f 1.73( 2.66%) + 417. (0.00000) RY*(14) C 14 s( 0.04%)p99.99( 8.38%)d99.99( 91.49%) + f 2.61( 0.10%) + 418. (0.00000) RY*(15) C 14 s( 0.12%)p27.33( 3.23%)d99.99( 96.64%) + f 0.11( 0.01%) + 419. (0.00001) RY*(16) C 14 s( 3.65%)p 2.07( 7.57%)d24.28( 88.60%) + f 0.05( 0.18%) + 420. (0.00000) RY*(17) C 14 s( 97.85%)p 0.00( 0.44%)d 0.02( 1.57%) + f 0.00( 0.15%) + 421. (0.00000) RY*(18) C 14 s( 0.56%)p99.99( 93.11%)d11.17( 6.20%) + f 0.23( 0.13%) + 422. (0.00000) RY*(19) C 14 s( 2.22%)p 0.32( 0.70%)d43.49( 96.51%) + f 0.25( 0.57%) + 423. (0.00000) RY*(20) C 14 s( 0.04%)p 1.05( 0.04%)d 9.63( 0.38%) + f99.99( 99.54%) + 424. (0.00000) RY*(21) C 14 s( 0.08%)p49.76( 3.94%)d17.76( 1.41%) + f99.99( 94.57%) + 425. (0.00000) RY*(22) C 14 s( 0.49%)p 0.82( 0.40%)d 5.76( 2.83%) + f99.99( 96.28%) + 426. (0.00000) RY*(23) C 14 s( 0.71%)p 0.31( 0.22%)d 0.50( 0.35%) + f99.99( 98.72%) + 427. (0.00000) RY*(24) C 14 s( 0.04%)p 8.20( 0.34%)d19.01( 0.79%) + f99.99( 98.83%) + 428. (0.00000) RY*(25) C 14 s( 2.80%)p 0.29( 0.80%)d 2.56( 7.17%) + f31.86( 89.23%) + 429. (0.00000) RY*(26) C 14 s( 15.72%)p 0.04( 0.60%)d 0.13( 2.11%) + f 5.19( 81.57%) + 430. (0.00267) RY*( 1) C 15 s( 3.78%)p21.87( 82.64%)d 3.57( 13.51%) + f 0.02( 0.07%) + -0.0000 0.0073 0.1789 0.0758 0.0032 + 0.0242 0.8877 0.0991 -0.0045 -0.1653 + -0.0184 0.0004 0.0172 0.0019 0.0307 + -0.1196 -0.0069 0.0030 -0.0104 -0.0311 + -0.0797 0.3123 0.0989 -0.0711 0.0012 + 0.0258 -0.0049 -0.0023 -0.0039 0.0000 + 0.0001 + 431. (0.00113) RY*( 2) C 15 s( 0.00%)p 1.00( 77.32%)d 0.29( 22.14%) + f 0.01( 0.54%) + -0.0000 -0.0000 -0.0010 0.0018 -0.0000 + 0.0049 -0.1458 -0.0574 0.0264 -0.7975 + -0.3091 0.0037 -0.1217 -0.0384 0.3404 + -0.2727 0.0439 -0.0374 -0.0011 0.0014 + 0.1304 -0.1042 0.0008 -0.0013 -0.0103 + -0.0054 -0.0304 0.0038 0.0011 0.0342 + 0.0563 + 432. (0.00063) RY*( 3) C 15 s( 0.00%)p 1.00( 80.51%)d 0.24( 19.27%) + f 0.00( 0.22%) + 0.0000 -0.0000 0.0038 -0.0017 0.0003 + 0.0008 0.0392 -0.0078 0.0023 0.1185 + -0.0202 -0.0175 -0.8583 0.2284 0.0412 + -0.0089 -0.4035 0.1357 0.0910 0.0141 + 0.0300 -0.0021 -0.0105 0.0143 -0.0126 + 0.0016 0.0135 -0.0391 0.0140 0.0063 + 0.0070 + 433. (0.00035) RY*( 4) C 15 s( 4.64%)p 5.71( 26.52%)d14.28( 66.28%) + f 0.55( 2.56%) + 0.0000 -0.0017 0.2094 -0.0502 0.0033 + 0.0057 -0.0911 0.0476 0.0390 -0.4915 + 0.0837 0.0057 -0.0639 0.0177 -0.5248 + 0.5871 -0.0596 0.0765 -0.0038 0.0185 + -0.1066 0.1439 -0.0169 0.0246 0.0327 + 0.0191 0.0906 -0.0012 -0.0113 -0.0522 + -0.1146 + 434. (0.00035) RY*( 5) C 15 s( 69.55%)p 0.05( 3.15%)d 0.38( 26.68%) + f 0.01( 0.62%) + 0.0000 -0.0068 0.8118 -0.1906 0.0133 + -0.0071 0.0230 0.1131 -0.0091 0.1245 + -0.0446 -0.0008 0.0230 -0.0032 0.0035 + -0.0388 0.0222 -0.0169 -0.0277 0.0636 + 0.3700 -0.3347 -0.0637 0.0817 -0.0075 + 0.0085 -0.0268 -0.0066 -0.0175 0.0705 + -0.0032 + 435. (0.00018) RY*( 6) C 15 s( 0.62%)p 0.33( 0.20%)d99.99( 99.07%) + f 0.16( 0.10%) + -0.0000 -0.0004 -0.0556 0.0558 0.0065 + 0.0009 0.0147 -0.0112 -0.0014 -0.0060 + 0.0048 0.0084 0.0383 -0.0103 -0.0383 + -0.0622 0.0796 0.1535 0.3419 0.8767 + 0.0808 0.1041 0.0690 0.2187 0.0001 + -0.0230 0.0025 -0.0068 -0.0201 0.0029 + 0.0034 + 436. (0.00008) RY*( 7) C 15 s( 14.02%)p 1.50( 21.10%)d 4.38( 61.50%) + f 0.24( 3.38%) + 437. (0.00002) RY*( 8) C 15 s( 81.30%)p 0.08( 6.54%)d 0.07( 5.86%) + f 0.08( 6.29%) + 438. (0.00003) RY*( 9) C 15 s( 2.14%)p 1.94( 4.14%)d41.17( 87.97%) + f 2.69( 5.75%) + 439. (0.00003) RY*(10) C 15 s( 0.16%)p 9.78( 1.54%)d99.99( 96.55%) + f11.10( 1.75%) + 440. (0.00000) RY*(11) C 15 s( 0.24%)p99.99( 92.76%)d29.46( 7.00%) + f 0.01( 0.00%) + 441. (0.00000) RY*(12) C 15 s( 0.01%)p 1.00( 17.31%)d 4.78( 82.67%) + f 0.00( 0.01%) + 442. (0.00000) RY*(13) C 15 s( 0.02%)p99.99( 1.57%)d99.99( 98.40%) + f 1.05( 0.02%) + 443. (0.00000) RY*(14) C 15 s( 0.24%)p 2.82( 0.68%)d99.99( 98.93%) + f 0.59( 0.14%) + 444. (0.00000) RY*(15) C 15 s( 11.07%)p 7.02( 77.69%)d 0.98( 10.84%) + f 0.04( 0.39%) + 445. (0.00000) RY*(16) C 15 s( 0.02%)p99.99( 99.86%)d 5.33( 0.12%) + f 0.19( 0.00%) + 446. (0.00000) RY*(17) C 15 s( 98.97%)p 0.00( 0.20%)d 0.01( 0.78%) + f 0.00( 0.06%) + 447. (0.00000) RY*(18) C 15 s( 2.09%)p 2.03( 4.23%)d44.74( 93.48%) + f 0.10( 0.20%) + 448. (0.00000) RY*(19) C 15 s( 2.86%)p 0.06( 0.18%)d33.82( 96.59%) + f 0.13( 0.37%) + 449. (0.00000) RY*(20) C 15 s( 0.01%)p 1.00( 0.06%)d 3.38( 0.20%) + f99.99( 99.73%) + 450. (0.00000) RY*(21) C 15 s( 1.97%)p 0.13( 0.25%)d 0.74( 1.46%) + f48.94( 96.33%) + 451. (0.00000) RY*(22) C 15 s( 0.11%)p 1.73( 0.19%)d15.87( 1.73%) + f99.99( 97.97%) + 452. (0.00000) RY*(23) C 15 s( 0.05%)p 2.58( 0.13%)d 2.70( 0.14%) + f99.99( 99.68%) + 453. (0.00000) RY*(24) C 15 s( 0.27%)p 0.11( 0.03%)d 1.42( 0.38%) + f99.99( 99.31%) + 454. (0.00000) RY*(25) C 15 s( 5.34%)p 0.23( 1.23%)d 0.85( 4.55%) + f16.65( 88.88%) + 455. (0.00000) RY*(26) C 15 s( 0.59%)p 0.54( 0.32%)d 6.05( 3.56%) + f99.99( 95.54%) + 456. (0.00258) RY*( 1) C 16 s( 1.81%)p46.56( 84.17%)d 7.70( 13.92%) + f 0.06( 0.11%) + -0.0000 0.0060 0.1294 0.0358 0.0046 + 0.0069 0.2275 0.0024 -0.0234 -0.8782 + -0.0717 -0.0029 -0.1128 -0.0113 -0.0603 + -0.1396 -0.0060 -0.0304 -0.0352 0.0473 + 0.1128 -0.3032 0.0674 -0.0490 -0.0086 + -0.0087 -0.0215 -0.0057 0.0053 -0.0184 + -0.0100 + 457. (0.00101) RY*( 2) C 16 s( 0.37%)p99.99( 92.42%)d18.49( 6.91%) + f 0.77( 0.29%) + 0.0000 -0.0030 0.0269 0.0547 0.0039 + -0.0334 0.8999 0.2507 -0.0111 0.1971 + 0.0564 -0.0035 0.0910 0.0081 0.1637 + -0.1579 0.0360 -0.0157 0.0239 -0.0149 + -0.0725 0.0612 -0.0729 0.0273 0.0030 + -0.0275 0.0215 0.0124 -0.0023 0.0346 + 0.0173 + 458. (0.00056) RY*( 3) C 16 s( 0.03%)p99.99( 76.78%)d99.99( 22.79%) + f11.83( 0.39%) + 0.0000 -0.0004 0.0182 0.0006 0.0005 + -0.0004 -0.0598 0.0014 -0.0018 -0.1232 + 0.0208 0.0170 0.8496 -0.1627 -0.0324 + 0.0276 0.2129 -0.0732 -0.3751 0.1543 + -0.0618 0.0257 -0.0730 0.0329 0.0051 + -0.0175 0.0006 -0.0365 -0.0459 -0.0107 + 0.0061 + 459. (0.00039) RY*( 4) C 16 s( 63.14%)p 0.06( 3.76%)d 0.52( 32.70%) + f 0.01( 0.40%) + 0.0000 -0.0061 0.7795 -0.1540 0.0059 + -0.0167 0.1080 -0.0480 0.0040 0.0793 + -0.1296 -0.0008 -0.0145 -0.0002 -0.3706 + 0.3926 -0.0377 0.0300 0.0311 -0.0107 + -0.0585 0.0229 -0.1403 0.0923 -0.0096 + -0.0478 -0.0061 -0.0002 0.0166 -0.0367 + 0.0026 + 460. (0.00026) RY*( 5) C 16 s( 4.60%)p 2.81( 12.92%)d17.46( 80.36%) + f 0.46( 2.12%) + 0.0000 -0.0093 0.2115 -0.0172 0.0302 + 0.0263 -0.1515 0.0404 0.0051 -0.2698 + 0.1672 0.0018 -0.0555 0.0025 0.1218 + -0.3475 0.0179 -0.0404 0.1019 -0.1183 + -0.4967 0.5968 -0.1763 0.0873 0.0300 + 0.0475 0.0728 0.0313 -0.0124 0.0083 + 0.1074 + 461. (0.00015) RY*( 6) C 16 s( 0.21%)p 0.64( 0.13%)d99.99( 98.97%) + f 3.25( 0.68%) + 0.0000 -0.0006 0.0399 0.0224 -0.0034 + 0.0011 -0.0241 0.0159 0.0032 0.0018 + -0.0150 -0.0068 0.0046 -0.0143 -0.0411 + -0.1290 0.4726 0.8005 0.1984 0.2211 + 0.0294 -0.0080 0.0619 0.1196 -0.0377 + 0.0334 0.0074 0.0464 0.0401 0.0179 + -0.0120 + 462. (0.00008) RY*( 7) C 16 s( 22.79%)p 0.81( 18.52%)d 2.30( 52.40%) + f 0.28( 6.29%) + 463. (0.00004) RY*( 8) C 16 s( 4.79%)p 1.84( 8.80%)d17.08( 81.78%) + f 0.97( 4.63%) + 464. (0.00002) RY*( 9) C 16 s( 59.09%)p 0.03( 2.01%)d 0.45( 26.86%) + f 0.20( 12.04%) + 465. (0.00002) RY*(10) C 16 s( 0.37%)p99.99( 72.70%)d64.57( 24.14%) + f 7.47( 2.79%) + 466. (0.00002) RY*(11) C 16 s( 8.02%)p 0.69( 5.53%)d10.55( 84.58%) + f 0.23( 1.87%) + 467. (0.00000) RY*(12) C 16 s( 5.82%)p 0.92( 5.34%)d15.05( 87.64%) + f 0.21( 1.20%) + 468. (0.00000) RY*(13) C 16 s( 98.03%)p 0.00( 0.23%)d 0.01( 1.37%) + f 0.00( 0.36%) + 469. (0.00000) RY*(14) C 16 s( 1.05%)p13.09( 13.73%)d80.94( 84.91%) + f 0.29( 0.31%) + 470. (0.00000) RY*(15) C 16 s( 0.15%)p12.88( 1.96%)d99.99( 97.71%) + f 1.11( 0.17%) + 471. (0.00000) RY*(16) C 16 s( 0.20%)p99.99( 97.88%)d 9.53( 1.91%) + f 0.05( 0.01%) + 472. (0.00000) RY*(17) C 16 s( 4.25%)p18.82( 80.07%)d 3.25( 13.82%) + f 0.44( 1.86%) + 473. (0.00001) RY*(18) C 16 s( 3.37%)p 5.33( 17.94%)d22.36( 75.28%) + f 1.01( 3.41%) + 474. (0.00000) RY*(19) C 16 s( 5.62%)p 0.05( 0.30%)d16.71( 93.98%) + f 0.02( 0.10%) + 475. (0.00000) RY*(20) C 16 s( 0.05%)p 1.37( 0.07%)d 8.58( 0.44%) + f99.99( 99.44%) + 476. (0.00000) RY*(21) C 16 s( 0.16%)p13.73( 2.26%)d12.44( 2.05%) + f99.99( 95.52%) + 477. (0.00000) RY*(22) C 16 s( 0.60%)p 0.13( 0.08%)d 3.93( 2.37%) + f99.99( 96.94%) + 478. (0.00000) RY*(23) C 16 s( 0.34%)p 0.24( 0.08%)d 1.92( 0.66%) + f99.99( 98.92%) + 479. (0.00000) RY*(24) C 16 s( 0.08%)p 3.96( 0.32%)d 5.55( 0.45%) + f99.99( 99.15%) + 480. (0.00000) RY*(25) C 16 s( 10.08%)p 0.10( 0.98%)d 0.53( 5.36%) + f 8.30( 83.58%) + 481. (0.00000) RY*(26) C 16 s( 5.01%)p 0.28( 1.39%)d 1.25( 6.26%) + f17.43( 87.34%) + 482. (0.00248) RY*( 1) C 17 s( 2.54%)p33.58( 85.17%)d 4.81( 12.20%) + f 0.04( 0.09%) + 0.0000 0.0054 0.1591 0.0049 0.0007 + -0.0152 -0.6197 -0.0553 -0.0079 -0.6679 + -0.0824 0.0001 -0.1047 -0.0240 -0.0804 + 0.3144 -0.0234 0.0538 0.0022 0.0128 + -0.1009 0.0352 0.0365 -0.0187 0.0035 + -0.0197 0.0094 0.0064 0.0039 0.0097 + 0.0168 + 483. (0.00089) RY*( 2) C 17 s( 3.66%)p21.69( 79.33%)d 4.47( 16.36%) + f 0.18( 0.65%) + -0.0000 -0.0031 0.1911 0.0002 -0.0070 + 0.0199 -0.6209 -0.1103 -0.0159 0.6181 + 0.0946 -0.0031 0.0627 0.0117 0.1472 + -0.0730 0.0131 -0.0114 0.0300 -0.0258 + -0.2971 0.1705 0.1300 -0.0218 -0.0098 + -0.0507 -0.0179 0.0047 0.0042 0.0581 + -0.0080 + 484. (0.00061) RY*( 3) C 17 s( 0.23%)p99.99( 79.75%)d84.80( 19.34%) + f 2.98( 0.68%) + 0.0000 0.0001 -0.0287 0.0381 0.0024 + -0.0035 0.0970 -0.0407 0.0076 0.0926 + -0.0558 -0.0184 -0.8586 0.1929 -0.0645 + 0.0669 0.1584 -0.1316 0.3343 -0.0272 + -0.1076 0.1141 0.0720 -0.0065 -0.0129 + -0.0288 0.0163 0.0419 -0.0571 -0.0166 + 0.0158 + 485. (0.00044) RY*( 4) C 17 s( 54.53%)p 0.23( 12.81%)d 0.57( 31.09%) + f 0.03( 1.57%) + -0.0000 0.0033 0.7147 -0.1860 0.0000 + -0.0002 0.2670 0.0284 0.0017 -0.2311 + 0.0160 0.0014 -0.0303 -0.0372 0.4008 + -0.2964 0.0359 -0.0109 0.0130 -0.0550 + -0.1622 0.1402 0.1046 0.0314 -0.0021 + -0.0591 -0.0234 -0.0097 0.0041 0.0681 + -0.0829 + 486. (0.00034) RY*( 5) C 17 s( 4.28%)p 3.84( 16.41%)d18.06( 77.22%) + f 0.49( 2.09%) + 0.0000 0.0066 -0.1066 0.1767 -0.0124 + -0.0209 0.3118 -0.1542 0.0222 -0.0722 + -0.0028 0.0013 0.1919 0.0112 -0.2270 + 0.2036 -0.1376 0.0386 -0.0472 0.0073 + -0.5344 0.5891 0.1380 -0.0695 0.0017 + -0.0667 0.0245 0.0304 0.0485 0.0244 + 0.1096 + 487. (0.00021) RY*( 6) C 17 s( 0.91%)p15.29( 13.89%)d92.23( 83.77%) + f 1.57( 1.42%) + -0.0000 0.0016 0.0855 0.0420 -0.0007 + 0.0036 0.0436 0.0151 0.0006 0.0720 + 0.0644 0.0122 -0.1288 -0.3327 -0.2048 + 0.0478 0.4328 0.5472 -0.2432 -0.4905 + -0.0046 -0.0188 0.0109 -0.0809 -0.0662 + -0.0379 0.0075 -0.0637 -0.0608 -0.0082 + 0.0234 + 488. (0.00013) RY*( 7) C 17 s( 23.56%)p 0.22( 5.16%)d 2.90( 68.28%) + f 0.13( 3.00%) + -0.0000 0.0089 0.4737 -0.1000 -0.0338 + 0.0247 0.0721 0.0016 0.0013 0.1916 + 0.0699 0.0003 0.0107 0.0640 -0.5053 + 0.2944 -0.1645 -0.0694 -0.0578 0.1369 + 0.4290 0.0600 0.3039 -0.0827 -0.0297 + -0.0634 -0.1517 -0.0085 0.0317 -0.0051 + 0.0319 + 489. (0.00008) RY*( 8) C 17 s( 21.08%)p 0.78( 16.45%)d 2.77( 58.44%) + f 0.19( 4.02%) + 490. (0.00004) RY*( 9) C 17 s( 1.93%)p 7.64( 14.74%)d41.75( 80.57%) + f 1.43( 2.76%) + 491. (0.00003) RY*(10) C 17 s( 8.10%)p 3.43( 27.74%)d 7.12( 57.65%) + f 0.80( 6.51%) + 492. (0.00001) RY*(11) C 17 s( 24.58%)p 0.23( 5.54%)d 2.84( 69.76%) + f 0.01( 0.12%) + 493. (0.00001) RY*(12) C 17 s( 3.00%)p26.56( 79.59%)d 5.09( 15.25%) + f 0.72( 2.16%) + 494. (0.00002) RY*(13) C 17 s( 39.05%)p 0.25( 9.86%)d 1.14( 44.60%) + f 0.17( 6.49%) + 495. (0.00000) RY*(14) C 17 s( 1.19%)p 7.94( 9.49%)d74.71( 89.27%) + f 0.05( 0.05%) + 496. (0.00000) RY*(15) C 17 s( 0.43%)p 9.62( 4.10%)d99.99( 95.43%) + f 0.10( 0.04%) + 497. (0.00000) RY*(16) C 17 s( 98.50%)p 0.00( 0.09%)d 0.01( 1.33%) + f 0.00( 0.08%) + 498. (0.00000) RY*(17) C 17 s( 2.69%)p25.89( 69.63%)d10.17( 27.35%) + f 0.12( 0.33%) + 499. (0.00001) RY*(18) C 17 s( 1.82%)p35.40( 64.44%)d18.16( 33.05%) + f 0.38( 0.70%) + 500. (0.00000) RY*(19) C 17 s( 0.92%)p 0.40( 0.37%)d99.99( 98.68%) + f 0.03( 0.03%) + 501. (0.00000) RY*(20) C 17 s( 0.01%)p99.99( 1.47%)d28.30( 0.38%) + f99.99( 98.13%) + 502. (0.00000) RY*(21) C 17 s( 2.05%)p 0.23( 0.48%)d 1.28( 2.63%) + f46.26( 94.84%) + 503. (0.00000) RY*(22) C 17 s( 0.66%)p 1.40( 0.93%)d 7.64( 5.06%) + f99.99( 93.35%) + 504. (0.00000) RY*(23) C 17 s( 0.09%)p18.72( 1.69%)d10.90( 0.98%) + f99.99( 97.23%) + 505. (0.00000) RY*(24) C 17 s( 0.16%)p 2.98( 0.48%)d 6.78( 1.09%) + f99.99( 98.27%) + 506. (0.00000) RY*(25) C 17 s( 3.45%)p 0.12( 0.40%)d 0.79( 2.72%) + f27.06( 93.43%) + 507. (0.00001) RY*(26) C 17 s( 0.68%)p 0.54( 0.37%)d10.44( 7.08%) + f99.99( 91.87%) + 508. (0.00231) RY*( 1) C 18 s( 2.00%)p41.83( 83.55%)d 7.02( 14.03%) + f 0.21( 0.43%) + -0.0000 0.0033 0.1399 0.0194 0.0014 + 0.0161 0.6392 0.0604 0.0120 0.5571 + 0.0669 -0.0060 -0.3249 -0.0490 -0.0594 + 0.2878 0.0572 -0.1676 0.0302 -0.0288 + -0.1122 0.0384 0.0809 -0.0140 -0.0147 + 0.0428 0.0023 0.0104 0.0164 -0.0417 + -0.0088 + 509. (0.00096) RY*( 2) C 18 s( 4.01%)p20.90( 83.78%)d 2.99( 11.98%) + f 0.06( 0.24%) + -0.0000 -0.0057 0.1978 0.0302 -0.0009 + -0.0235 0.5905 0.1708 0.0095 -0.5961 + -0.0838 -0.0038 0.3097 0.0307 0.0184 + -0.0402 -0.0070 0.0192 -0.0897 0.0835 + -0.2528 0.1683 0.0900 -0.0454 -0.0045 + 0.0187 0.0081 0.0219 0.0002 -0.0323 + -0.0204 + 510. (0.00063) RY*( 3) C 18 s( 0.44%)p99.99( 76.79%)d50.06( 22.21%) + f 1.24( 0.55%) + -0.0000 -0.0015 0.0474 -0.0468 -0.0002 + -0.0068 0.1311 -0.0472 0.0113 0.3744 + -0.1059 0.0087 0.7574 -0.1527 0.1001 + -0.1280 0.0923 -0.1115 0.2413 -0.0449 + 0.0629 -0.1583 -0.2903 0.0349 0.0026 + -0.0538 -0.0090 -0.0480 0.0063 -0.0126 + -0.0011 + 511. (0.00038) RY*( 4) C 18 s( 0.99%)p24.45( 24.24%)d73.30( 72.66%) + f 2.13( 2.11%) + 0.0000 0.0064 0.0867 0.0463 -0.0148 + 0.0237 -0.3739 0.1259 -0.0216 0.2238 + 0.0385 0.0118 0.1605 -0.0906 -0.0160 + 0.0396 0.1728 -0.1434 -0.0867 0.2017 + -0.5654 0.5333 0.0965 -0.1125 0.0233 + 0.0604 0.0070 0.0695 0.0644 -0.0761 + -0.0460 + 512. (0.00031) RY*( 5) C 18 s( 74.70%)p 0.06( 4.48%)d 0.28( 20.72%) + f 0.00( 0.10%) + -0.0000 -0.0037 0.8452 -0.1805 0.0092 + -0.0109 -0.1061 -0.0106 0.0015 0.0930 + 0.0467 0.0005 -0.1284 -0.0774 0.2251 + -0.2737 -0.1754 0.1440 -0.1079 0.0889 + 0.0820 -0.0358 -0.0450 0.0235 0.0088 + 0.0076 0.0045 -0.0166 -0.0089 -0.0091 + 0.0201 + 513. (0.00014) RY*( 6) C 18 s( 11.87%)p 0.76( 8.96%)d 6.56( 77.78%) + f 0.12( 1.39%) + -0.0000 0.0037 0.3383 0.0631 -0.0149 + -0.0195 -0.1542 0.1380 -0.0022 -0.1561 + -0.0589 0.0045 0.0622 -0.1211 -0.6523 + 0.3119 0.0098 -0.2458 0.2805 0.0621 + 0.3058 0.0405 -0.0113 -0.1291 -0.0762 + 0.0376 0.0003 -0.0558 0.0464 0.0243 + -0.0287 + 514. (0.00011) RY*( 7) C 18 s( 2.04%)p 7.79( 15.88%)d39.26( 80.03%) + f 1.01( 2.05%) + -0.0000 0.0003 0.1422 -0.0084 -0.0091 + -0.0059 -0.0246 0.0781 -0.0003 0.0713 + 0.1585 0.0031 0.2072 0.2808 0.0258 + 0.2570 0.4989 0.4224 -0.1348 -0.2627 + 0.2920 0.2144 0.2089 0.2103 -0.0546 + -0.0232 0.0873 0.0669 0.0294 0.0387 + 0.0503 + 515. (0.00008) RY*( 8) C 18 s( 13.12%)p 1.03( 13.53%)d 5.52( 72.43%) + f 0.07( 0.92%) + 516. (0.00004) RY*( 9) C 18 s( 29.18%)p 0.54( 15.72%)d 1.49( 43.50%) + f 0.40( 11.60%) + 517. (0.00002) RY*(10) C 18 s( 20.89%)p 1.33( 27.79%)d 2.30( 48.02%) + f 0.16( 3.30%) + 518. (0.00002) RY*(11) C 18 s( 15.76%)p 0.31( 4.92%)d 4.93( 77.70%) + f 0.10( 1.62%) + 519. (0.00002) RY*(12) C 18 s( 7.97%)p 3.05( 24.29%)d 6.44( 51.36%) + f 2.05( 16.38%) + 520. (0.00000) RY*(13) C 18 s( 1.45%)p50.21( 73.00%)d16.48( 23.96%) + f 1.09( 1.59%) + 521. (0.00001) RY*(14) C 18 s( 8.57%)p 1.49( 12.75%)d 8.70( 74.60%) + f 0.47( 4.07%) + 522. (0.00000) RY*(15) C 18 s( 3.52%)p 1.43( 5.02%)d25.47( 89.69%) + f 0.50( 1.78%) + 523. (0.00000) RY*(16) C 18 s( 92.58%)p 0.03( 3.02%)d 0.04( 3.50%) + f 0.01( 0.91%) + 524. (0.00000) RY*(17) C 18 s( 1.02%)p76.45( 77.89%)d20.16( 20.54%) + f 0.54( 0.55%) + 525. (0.00001) RY*(18) C 18 s( 3.12%)p 7.09( 22.13%)d22.47( 70.17%) + f 1.46( 4.57%) + 526. (0.00000) RY*(19) C 18 s( 0.93%)p 2.17( 2.03%)d99.99( 96.63%) + f 0.44( 0.41%) + 527. (0.00000) RY*(20) C 18 s( 0.51%)p 3.80( 1.95%)d11.01( 5.63%) + f99.99( 91.91%) + 528. (0.00000) RY*(21) C 18 s( 0.29%)p13.87( 4.05%)d12.32( 3.60%) + f99.99( 92.05%) + 529. (0.00000) RY*(22) C 18 s( 0.20%)p 3.53( 0.69%)d 4.05( 0.79%) + f99.99( 98.32%) + 530. (0.00000) RY*(23) C 18 s( 1.79%)p 0.41( 0.73%)d 0.98( 1.75%) + f53.56( 95.73%) + 531. (0.00000) RY*(24) C 18 s( 0.21%)p 1.12( 0.24%)d16.34( 3.45%) + f99.99( 96.11%) + 532. (0.00000) RY*(25) C 18 s( 1.15%)p 6.84( 7.87%)d 7.31( 8.41%) + f71.77( 82.57%) + 533. (0.00000) RY*(26) C 18 s( 1.75%)p 2.92( 5.12%)d 2.54( 4.45%) + f50.64( 88.68%) + 534. (0.00243) RY*( 1) C 19 s( 0.30%)p99.99( 86.45%)d43.58( 12.92%) + f 1.13( 0.34%) + -0.0000 0.0025 0.0496 0.0215 -0.0054 + -0.0120 -0.3768 -0.0364 0.0187 0.7536 + 0.0832 -0.0080 -0.3802 -0.0355 0.0966 + -0.2215 -0.0468 0.1283 0.0566 -0.1100 + -0.0502 -0.1688 0.0760 -0.0018 -0.0228 + -0.0282 0.0170 0.0035 -0.0228 0.0031 + -0.0347 + 535. (0.00099) RY*( 2) C 19 s( 1.90%)p47.52( 90.30%)d 4.01( 7.62%) + f 0.09( 0.18%) + -0.0000 -0.0104 0.1373 0.0026 -0.0064 + 0.0295 -0.8409 -0.1984 0.0029 -0.3044 + -0.0138 -0.0032 0.2478 0.0383 0.0866 + -0.0119 -0.0498 -0.0184 -0.0873 0.0512 + -0.2004 0.1149 0.0451 -0.0103 -0.0085 + 0.0128 0.0129 0.0212 -0.0071 -0.0220 + -0.0198 + 536. (0.00054) RY*( 3) C 19 s( 0.00%)p 1.00( 78.49%)d 0.27( 20.84%) + f 0.01( 0.66%) + 0.0000 -0.0002 0.0049 0.0006 0.0005 + -0.0022 -0.0480 0.0073 -0.0067 -0.4043 + 0.1160 -0.0138 -0.7490 0.2108 -0.0551 + -0.1261 -0.0524 -0.1931 -0.2264 0.0573 + 0.1111 -0.0088 0.2862 -0.0254 -0.0244 + -0.0056 0.0576 0.0402 -0.0030 0.0047 + 0.0319 + 537. (0.00039) RY*( 4) C 19 s( 32.61%)p 0.39( 12.61%)d 1.63( 53.27%) + f 0.05( 1.51%) + 0.0000 0.0007 0.5701 0.0329 -0.0025 + -0.0149 0.2925 -0.1090 -0.0126 -0.0448 + 0.1181 0.0086 0.0076 -0.1102 0.3548 + -0.3721 -0.1563 0.2444 -0.0889 0.1800 + -0.2109 0.2998 0.0517 -0.0833 0.0112 + -0.0706 0.0065 0.0201 -0.0758 -0.0125 + -0.0606 + 538. (0.00029) RY*( 5) C 19 s( 52.16%)p 0.07( 3.57%)d 0.83( 43.48%) + f 0.02( 0.79%) + -0.0000 -0.0097 0.6903 -0.2118 0.0158 + 0.0213 -0.0463 0.0221 -0.0004 0.1476 + 0.0304 -0.0012 -0.0969 -0.0236 -0.3569 + 0.4031 0.1736 -0.1706 -0.1403 0.0820 + 0.1189 0.0048 -0.1965 0.0802 0.0117 + 0.0449 -0.0227 -0.0154 0.0538 0.0022 + 0.0455 + 539. (0.00022) RY*( 6) C 19 s( 0.16%)p67.60( 10.94%)d99.99( 86.31%) + f15.95( 2.58%) + -0.0000 -0.0004 -0.0183 0.0358 0.0025 + 0.0010 -0.0567 -0.0031 0.0007 -0.0920 + -0.1538 0.0040 -0.1234 -0.2426 0.4132 + 0.1473 0.6921 0.2375 -0.1230 0.1356 + 0.1582 -0.1717 0.0171 -0.2167 0.0221 + -0.0885 -0.0738 0.0048 0.0637 -0.0893 + -0.0037 + 540. (0.00014) RY*( 7) C 19 s( 6.52%)p 1.01( 6.61%)d13.21( 86.16%) + f 0.11( 0.71%) + -0.0000 0.0018 0.2462 0.0660 -0.0155 + 0.0223 -0.0706 -0.1266 -0.0136 -0.1711 + -0.0060 0.0048 0.1038 0.0655 0.1121 + -0.2456 -0.1809 0.0972 0.2746 -0.1278 + 0.7174 -0.3459 -0.1181 0.0809 -0.0124 + 0.0513 -0.0142 -0.0238 -0.0162 -0.0508 + 0.0264 + 541. (0.00004) RY*( 8) C 19 s( 62.00%)p 0.11( 6.78%)d 0.45( 27.84%) + f 0.05( 3.39%) + 542. (0.00004) RY*( 9) C 19 s( 1.60%)p 8.64( 13.80%)d50.80( 81.12%) + f 2.18( 3.49%) + 543. (0.00002) RY*(10) C 19 s( 19.56%)p 1.02( 19.99%)d 2.84( 55.64%) + f 0.25( 4.81%) + 544. (0.00001) RY*(11) C 19 s( 4.25%)p15.36( 65.22%)d 4.21( 17.87%) + f 2.98( 12.67%) + 545. (0.00000) RY*(12) C 19 s( 97.34%)p 0.03( 2.45%)d 0.00( 0.03%) + f 0.00( 0.18%) + 546. (0.00001) RY*(13) C 19 s( 1.43%)p 1.10( 1.57%)d67.83( 96.89%) + f 0.08( 0.12%) + 547. (0.00000) RY*(14) C 19 s( 2.19%)p36.70( 80.35%)d 7.87( 17.22%) + f 0.11( 0.24%) + 548. (0.00000) RY*(15) C 19 s( 2.11%)p 1.06( 2.23%)d45.24( 95.57%) + f 0.04( 0.08%) + 549. (0.00001) RY*(16) C 19 s( 0.69%)p99.99( 93.38%)d 8.56( 5.87%) + f 0.10( 0.07%) + 550. (0.00001) RY*(17) C 19 s( 6.92%)p 0.55( 3.80%)d12.90( 89.24%) + f 0.01( 0.04%) + 551. (0.00001) RY*(18) C 19 s( 3.80%)p 1.84( 7.00%)d23.48( 89.18%) + f 0.01( 0.02%) + 552. (0.00000) RY*(19) C 19 s( 0.32%)p 2.14( 0.69%)d99.99( 98.93%) + f 0.21( 0.07%) + 553. (0.00000) RY*(20) C 19 s( 1.01%)p 1.95( 1.98%)d 1.48( 1.50%) + f94.15( 95.51%) + 554. (0.00000) RY*(21) C 19 s( 0.70%)p 3.88( 2.73%)d 3.77( 2.65%) + f99.99( 93.92%) + 555. (0.00000) RY*(22) C 19 s( 0.22%)p 2.41( 0.54%)d 8.03( 1.80%) + f99.99( 97.44%) + 556. (0.00000) RY*(23) C 19 s( 0.21%)p 6.43( 1.36%)d 7.16( 1.51%) + f99.99( 96.92%) + 557. (0.00000) RY*(24) C 19 s( 0.13%)p16.67( 2.18%)d17.20( 2.25%) + f99.99( 95.45%) + 558. (0.00001) RY*(25) C 19 s( 1.73%)p 0.28( 0.48%)d 0.75( 1.30%) + f55.87( 96.49%) + 559. (0.00000) RY*(26) C 19 s( 0.21%)p23.95( 4.91%)d12.78( 2.62%) + f99.99( 92.26%) + 560. (0.00050) RY*( 1) H 20 s( 99.72%)p 0.00( 0.28%) + 0.0019 0.9969 0.0585 -0.0017 -0.0153 + 0.0505 + 561. (0.00010) RY*( 2) H 20 s( 85.51%)p 0.17( 14.49%) + -0.0002 -0.0670 0.9223 0.1943 0.1317 + 0.2997 + 562. (0.00006) RY*( 3) H 20 s( 3.69%)p26.11( 96.31%) + 563. (0.00005) RY*( 4) H 20 s( 11.06%)p 8.04( 88.94%) + 564. (0.00001) RY*( 5) H 20 s( 0.05%)p99.99( 99.95%) + 565. (0.00020) RY*( 1) H 21 s( 97.61%)p 0.02( 2.39%) + -0.0013 0.9852 0.0737 -0.0987 -0.1170 + -0.0224 + 566. (0.00009) RY*( 2) H 21 s( 98.77%)p 0.01( 1.23%) + 567. (0.00006) RY*( 3) H 21 s( 0.12%)p99.99( 99.88%) + 568. (0.00004) RY*( 4) H 21 s( 1.31%)p75.40( 98.69%) + 569. (0.00001) RY*( 5) H 21 s( 2.24%)p43.61( 97.76%) + 570. (0.00018) RY*( 1) H 22 s( 98.63%)p 0.01( 1.37%) + -0.0028 0.9931 -0.0050 -0.1065 -0.0481 + 0.0022 + 571. (0.00009) RY*( 2) H 22 s( 99.96%)p 0.00( 0.04%) + 572. (0.00004) RY*( 3) H 22 s( 0.01%)p 1.00( 99.99%) + 573. (0.00004) RY*( 4) H 22 s( 0.01%)p99.99( 99.99%) + 574. (0.00001) RY*( 5) H 22 s( 1.44%)p68.47( 98.56%) + 575. (0.00016) RY*( 1) H 23 s( 98.24%)p 0.02( 1.76%) + 0.0019 0.9911 0.0080 0.1297 -0.0227 + -0.0177 + 576. (0.00010) RY*( 2) H 23 s( 99.46%)p 0.01( 0.54%) + 577. (0.00006) RY*( 3) H 23 s( 0.07%)p99.99( 99.93%) + 578. (0.00004) RY*( 4) H 23 s( 0.29%)p99.99( 99.71%) + 579. (0.00001) RY*( 5) H 23 s( 2.01%)p48.87( 97.99%) + 580. (0.00022) RY*( 1) H 24 s( 97.80%)p 0.02( 2.20%) + 0.0014 0.9888 -0.0153 0.0892 -0.0825 + -0.0849 + 581. (0.00009) RY*( 2) H 24 s( 94.85%)p 0.05( 5.15%) + 582. (0.00006) RY*( 3) H 24 s( 1.31%)p75.14( 98.69%) + 583. (0.00006) RY*( 4) H 24 s( 2.71%)p35.86( 97.29%) + 584. (0.00001) RY*( 5) H 24 s( 3.37%)p28.64( 96.63%) + 585. (0.00048) RY*( 1) H 25 s( 99.58%)p 0.00( 0.42%) + -0.0021 0.9964 -0.0552 0.0293 -0.0017 + 0.0575 + 586. (0.00009) RY*( 2) H 25 s( 85.76%)p 0.17( 14.24%) + 587. (0.00006) RY*( 3) H 25 s( 0.23%)p99.99( 99.77%) + 588. (0.00005) RY*( 4) H 25 s( 13.73%)p 6.28( 86.27%) + 589. (0.00001) RY*( 5) H 25 s( 0.73%)p99.99( 99.27%) + 590. (0.00044) RY*( 1) H 26 s( 99.90%)p 0.00( 0.10%) + 0.0028 0.9994 0.0182 -0.0100 -0.0054 + -0.0288 + 591. (0.00011) RY*( 2) H 26 s( 69.97%)p 0.43( 30.03%) + -0.0015 -0.0261 0.8361 0.2724 -0.1774 + -0.4411 + 592. (0.00006) RY*( 3) H 26 s( 3.75%)p25.65( 96.25%) + 593. (0.00006) RY*( 4) H 26 s( 25.62%)p 2.90( 74.38%) + 594. (0.00000) RY*( 5) H 26 s( 0.78%)p99.99( 99.22%) + 595. (0.00055) RY*( 1) H 27 s( 99.53%)p 0.00( 0.47%) + 0.0021 0.9977 -0.0023 0.0672 -0.0071 + 0.0105 + 596. (0.00010) RY*( 2) H 27 s( 82.13%)p 0.22( 17.87%) + -0.0003 0.0254 0.9059 -0.3146 -0.0986 + -0.2647 + 597. (0.00006) RY*( 3) H 27 s( 11.52%)p 7.68( 88.48%) + 598. (0.00007) RY*( 4) H 27 s( 6.70%)p13.93( 93.30%) + 599. (0.00001) RY*( 5) H 27 s( 0.16%)p99.99( 99.84%) + 600. (0.00018) RY*( 1) H 28 s( 97.12%)p 0.03( 2.88%) + -0.0022 0.9855 0.0081 0.1658 0.0338 + 0.0105 + 601. (0.00009) RY*( 2) H 28 s( 99.35%)p 0.01( 0.65%) + 602. (0.00006) RY*( 3) H 28 s( 0.01%)p 1.00( 99.99%) + 603. (0.00004) RY*( 4) H 28 s( 1.26%)p78.23( 98.74%) + 604. (0.00001) RY*( 5) H 28 s( 2.31%)p42.30( 97.69%) + 605. (0.00019) RY*( 1) H 29 s( 98.40%)p 0.02( 1.60%) + -0.0025 0.9919 0.0002 0.1241 -0.0252 + 0.0030 + 606. (0.00009) RY*( 2) H 29 s( 99.91%)p 0.00( 0.09%) + 607. (0.00006) RY*( 3) H 29 s( 0.00%)p 1.00(100.00%) + 608. (0.00004) RY*( 4) H 29 s( 0.00%)p 1.00(100.00%) + 609. (0.00001) RY*( 5) H 29 s( 1.75%)p56.17( 98.25%) + 610. (0.00018) RY*( 1) H 30 s( 97.07%)p 0.03( 2.93%) + -0.0022 0.9852 0.0085 0.1452 -0.0905 + -0.0062 + 611. (0.00009) RY*( 2) H 30 s( 99.33%)p 0.01( 0.67%) + 612. (0.00006) RY*( 3) H 30 s( 0.00%)p 1.00(100.00%) + 613. (0.00004) RY*( 4) H 30 s( 1.34%)p73.83( 98.66%) + 614. (0.00001) RY*( 5) H 30 s( 2.31%)p42.21( 97.69%) + 615. (0.00047) RY*( 1) H 31 s( 99.68%)p 0.00( 0.32%) + 0.0017 0.9984 -0.0008 0.0425 -0.0218 + 0.0297 + 616. (0.00011) RY*( 2) H 31 s( 78.09%)p 0.28( 21.91%) + -0.0002 0.0079 0.8836 -0.2789 0.2108 + 0.3113 + 617. (0.00006) RY*( 3) H 31 s( 12.80%)p 6.81( 87.20%) + 618. (0.00006) RY*( 4) H 31 s( 9.32%)p 9.72( 90.68%) + 619. (0.00001) RY*( 5) H 31 s( 0.14%)p99.99( 99.86%) + 620. (0.00024) RY*( 1) H 32 s( 99.28%)p 0.01( 0.72%) + -0.0006 0.9964 0.0104 0.0206 -0.0722 + 0.0390 + 621. (0.00010) RY*( 2) H 32 s( 54.42%)p 0.84( 45.58%) + 622. (0.00006) RY*( 3) H 32 s( 0.68%)p99.99( 99.32%) + 623. (0.00006) RY*( 4) H 32 s( 42.06%)p 1.38( 57.94%) + 624. (0.00000) RY*( 5) H 32 s( 3.61%)p26.67( 96.39%) + 625. (0.00019) RY*( 1) H 33 s( 99.59%)p 0.00( 0.41%) + 0.0002 0.9973 0.0361 0.0033 -0.0266 + 0.0583 + 626. (0.00009) RY*( 2) H 33 s( 92.79%)p 0.08( 7.21%) + 627. (0.00005) RY*( 3) H 33 s( 1.16%)p85.18( 98.84%) + 628. (0.00005) RY*( 4) H 33 s( 3.93%)p24.46( 96.07%) + 629. (0.00000) RY*( 5) H 33 s( 2.59%)p37.67( 97.41%) + 630. (0.00765) BD*( 1) C 1 - C 2 + ( 55.40%) 0.7443* C 1 s( 48.29%)p 1.07( 51.60%)d 0.00( 0.08%) + f 0.00( 0.03%) + -0.0000 0.6949 0.0078 0.0007 0.0004 + 0.6806 -0.0175 -0.0042 0.2251 -0.0189 + 0.0022 -0.0375 -0.0010 0.0031 0.0233 + -0.0026 -0.0005 0.0010 -0.0024 -0.0028 + 0.0092 -0.0063 -0.0107 0.0050 0.0005 + -0.0068 -0.0032 -0.0011 0.0004 0.0096 + 0.0107 + ( 44.60%) -0.6679* C 2 s( 33.02%)p 2.03( 66.88%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0001 0.5746 0.0011 0.0008 0.0003 + -0.7110 -0.0129 0.0128 -0.4013 0.0049 + 0.0058 0.0427 -0.0004 -0.0005 0.0185 + 0.0104 0.0000 -0.0013 -0.0048 0.0000 + 0.0192 0.0019 -0.0098 -0.0068 -0.0001 + 0.0053 0.0033 0.0014 -0.0005 -0.0009 + -0.0058 + 631. (0.00752) BD*( 1) C 1 - C 8 + ( 55.47%) 0.7448* C 1 s( 48.11%)p 1.08( 51.78%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0000 0.6936 0.0081 0.0005 0.0003 + -0.7182 0.0237 0.0035 0.0334 -0.0130 + 0.0030 0.0114 0.0034 -0.0035 -0.0140 + -0.0011 0.0010 -0.0000 0.0019 0.0031 + 0.0203 -0.0071 -0.0113 0.0044 0.0003 + 0.0073 -0.0010 0.0003 -0.0000 -0.0139 + -0.0004 + ( 44.53%) -0.6673* C 8 s( 33.45%)p 1.99( 66.45%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0001 0.5783 0.0018 0.0009 0.0003 + 0.7959 0.0107 -0.0123 -0.1751 0.0085 + 0.0013 0.0063 -0.0005 0.0001 -0.0056 + -0.0072 0.0005 0.0000 0.0058 -0.0013 + 0.0258 0.0067 -0.0105 -0.0065 -0.0007 + -0.0061 0.0013 -0.0004 -0.0019 0.0051 + -0.0029 + 632. (0.05430) BD*( 2) C 1 - C 8 + ( 78.66%) 0.8869* C 1 s( 0.43%)p99.99( 99.39%)d 0.31( 0.14%) + f 0.10( 0.04%) + -0.0021 -0.0658 -0.0002 -0.0007 -0.0003 + -0.0290 -0.0052 -0.0029 0.4403 0.0027 + -0.0031 0.8938 -0.0175 0.0026 -0.0127 + -0.0001 -0.0257 -0.0025 0.0171 0.0081 + -0.0068 -0.0019 -0.0093 -0.0058 -0.0117 + -0.0012 -0.0029 0.0141 0.0042 -0.0017 + 0.0075 + ( 21.34%) -0.4619* C 8 s( 0.10%)p99.99( 99.87%)d 0.13( 0.01%) + f 0.22( 0.02%) + 0.0003 0.0311 0.0009 0.0007 -0.0001 + 0.0743 -0.0039 -0.0025 0.4720 0.0065 + 0.0024 0.8776 0.0071 0.0082 0.0048 + -0.0021 0.0093 -0.0030 0.0002 -0.0013 + -0.0018 0.0014 -0.0004 -0.0001 -0.0068 + -0.0011 -0.0093 0.0078 -0.0022 0.0015 + 0.0028 + 633. (0.01096) BD*( 1) C 2 - C 3 + ( 47.17%) 0.6868* C 2 s( 34.03%)p 1.94( 65.93%)d 0.00( 0.03%) + f 0.00( 0.00%) + 0.0006 -0.5834 0.0029 -0.0005 0.0002 + -0.0631 -0.0146 -0.0031 -0.7541 -0.0002 + -0.0045 -0.2939 0.0044 -0.0026 0.0015 + -0.0023 -0.0007 -0.0005 -0.0091 -0.0061 + 0.0105 0.0085 0.0046 0.0035 0.0026 + 0.0010 0.0020 0.0030 -0.0011 0.0020 + 0.0029 + ( 52.83%) -0.7269* C 3 s( 33.79%)p 1.95( 66.01%)d 0.01( 0.17%) + f 0.00( 0.02%) + -0.0004 -0.5813 0.0005 0.0010 -0.0000 + 0.1078 0.0167 0.0006 0.7654 0.0148 + -0.0089 0.2492 0.0022 -0.0054 -0.0050 + -0.0010 0.0009 -0.0017 -0.0244 -0.0031 + 0.0272 0.0067 0.0180 0.0009 -0.0072 + -0.0003 -0.0050 -0.0075 0.0006 -0.0044 + -0.0069 + 634. (0.20125) BD*( 2) C 2 - C 3 + ( 37.16%) 0.6096* C 2 s( 0.11%)p99.99( 99.86%)d 0.10( 0.01%) + f 0.21( 0.02%) + -0.0005 0.0325 0.0019 0.0002 -0.0001 + -0.2247 0.0022 0.0027 0.3480 0.0068 + 0.0017 -0.9094 -0.0046 -0.0072 -0.0043 + 0.0010 0.0067 -0.0027 0.0008 -0.0041 + -0.0003 -0.0014 -0.0024 -0.0037 0.0088 + 0.0049 -0.0077 -0.0041 -0.0056 -0.0027 + 0.0002 + ( 62.84%) -0.7927* C 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0001 0.0073 -0.0008 0.0004 -0.0000 + -0.2185 -0.0006 -0.0029 0.3346 -0.0036 + 0.0055 -0.9161 0.0061 -0.0113 0.0052 + 0.0032 0.0005 -0.0041 0.0091 0.0071 + 0.0055 0.0011 0.0092 0.0067 0.0097 + 0.0063 -0.0147 -0.0001 -0.0048 -0.0002 + -0.0019 + 635. (0.01147) BD*( 1) C 2 - C 7 + ( 47.53%) 0.6894* C 2 s( 32.78%)p 2.05( 67.17%)d 0.00( 0.05%) + f 0.00( 0.00%) + -0.0001 -0.5725 0.0039 0.0019 0.0001 + -0.6624 -0.0061 -0.0025 0.3851 -0.0097 + 0.0020 0.2905 -0.0040 0.0012 0.0156 + 0.0060 0.0087 0.0046 -0.0035 -0.0031 + -0.0098 -0.0018 0.0036 0.0035 -0.0035 + 0.0014 -0.0012 0.0017 -0.0024 -0.0015 + 0.0031 + ( 52.47%) -0.7243* C 7 s( 34.19%)p 1.92( 65.62%)d 0.00( 0.17%) + f 0.00( 0.02%) + -0.0003 -0.5847 0.0023 0.0041 0.0000 + 0.6680 0.0230 -0.0101 -0.3615 0.0038 + 0.0068 -0.2802 -0.0034 0.0050 0.0236 + 0.0054 0.0200 0.0030 -0.0160 -0.0007 + -0.0110 -0.0031 0.0173 0.0004 0.0078 + -0.0034 0.0025 -0.0030 0.0072 0.0014 + -0.0072 + 636. (0.00632) BD*( 1) C 3 - C 4 + ( 50.22%) 0.7087* C 3 s( 37.11%)p 1.69( 62.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0001 0.6089 0.0175 0.0044 -0.0001 + 0.6984 0.0088 -0.0016 0.3715 0.0293 + 0.0040 -0.0261 0.0085 0.0025 0.0147 + 0.0087 -0.0080 0.0022 -0.0007 -0.0010 + 0.0253 0.0016 -0.0179 -0.0030 -0.0011 + -0.0060 -0.0045 -0.0018 0.0005 -0.0008 + 0.0067 + ( 49.78%) -0.7056* C 4 s( 35.99%)p 1.77( 63.87%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0001 0.5999 0.0052 0.0032 -0.0003 + -0.7201 -0.0315 0.0051 -0.3441 0.0087 + 0.0044 0.0247 0.0107 0.0003 0.0279 + 0.0035 0.0010 -0.0011 0.0032 -0.0019 + 0.0091 0.0067 -0.0191 -0.0024 -0.0009 + 0.0068 0.0031 0.0017 -0.0001 -0.0024 + -0.0072 + 637. (0.00640) BD*( 1) C 3 - H 20 + ( 39.81%) 0.6309* C 3 s( 28.98%)p 2.45( 70.92%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0003 0.5383 -0.0093 -0.0039 0.0004 + -0.6714 0.0088 0.0102 0.4018 -0.0026 + -0.0055 0.3111 -0.0021 -0.0050 -0.0177 + -0.0057 -0.0140 -0.0035 0.0083 0.0012 + 0.0104 0.0021 -0.0087 -0.0002 -0.0064 + 0.0035 -0.0011 0.0026 -0.0062 -0.0010 + 0.0042 + ( 60.19%) -0.7758* H 20 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0017 0.0006 0.0142 -0.0086 + -0.0070 + 638. (0.00761) BD*( 1) C 4 - C 5 + ( 49.52%) 0.7037* C 4 s( 35.56%)p 1.81( 64.28%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 -0.5963 -0.0069 0.0001 0.0000 + -0.6568 -0.0318 0.0053 0.3595 -0.0097 + -0.0023 0.2848 0.0032 -0.0018 0.0276 + 0.0023 0.0165 0.0031 -0.0152 0.0009 + -0.0023 -0.0062 0.0097 0.0015 -0.0056 + 0.0041 -0.0007 0.0039 -0.0056 -0.0018 + 0.0051 + ( 50.48%) -0.7105* C 5 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5961 -0.0070 -0.0009 -0.0000 + 0.6284 0.0045 -0.0050 -0.4062 -0.0339 + 0.0029 -0.2864 -0.0138 0.0023 0.0139 + 0.0088 0.0169 0.0044 -0.0094 -0.0027 + -0.0179 -0.0015 0.0159 0.0010 0.0056 + -0.0028 0.0011 -0.0017 0.0067 -0.0018 + -0.0048 + 639. (0.14772) BD*( 2) C 4 - C 5 + ( 40.43%) 0.6359* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0001 -0.0041 -0.0009 -0.0001 -0.0000 + -0.2016 0.0053 -0.0038 0.3491 -0.0079 + 0.0063 -0.9144 0.0209 -0.0171 0.0019 + 0.0024 0.0015 -0.0021 0.0084 0.0051 + 0.0034 0.0017 0.0066 0.0050 0.0089 + 0.0067 -0.0101 -0.0032 -0.0041 -0.0011 + 0.0007 + ( 59.57%) -0.7718* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + -0.0000 -0.0015 -0.0005 -0.0002 -0.0000 + -0.1990 0.0035 -0.0036 0.3416 -0.0048 + 0.0057 -0.9179 0.0128 -0.0161 -0.0042 + -0.0046 0.0125 0.0091 0.0043 -0.0025 + 0.0043 0.0006 -0.0027 -0.0062 0.0092 + 0.0066 -0.0116 -0.0018 -0.0040 -0.0007 + -0.0003 + 640. (0.00656) BD*( 1) C 4 - H 21 + ( 39.32%) 0.6271* C 4 s( 28.40%)p 2.52( 71.51%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5328 0.0113 0.0033 -0.0002 + -0.0739 0.0023 0.0016 -0.7928 0.0183 + 0.0071 -0.2840 0.0062 0.0027 0.0016 + -0.0031 -0.0055 -0.0001 -0.0082 -0.0047 + 0.0242 0.0052 -0.0032 0.0045 0.0082 + 0.0028 0.0063 0.0066 0.0013 0.0025 + 0.0007 + ( 60.68%) -0.7790* H 21 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0016 -0.0010 0.0014 0.0217 + 0.0080 + 641. (0.00760) BD*( 1) C 5 - C 6 + ( 50.44%) 0.7102* C 5 s( 35.56%)p 1.81( 64.30%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5962 0.0070 0.0016 -0.0000 + -0.0462 0.0243 0.0008 -0.7524 -0.0234 + 0.0054 -0.2709 -0.0138 0.0017 0.0134 + -0.0015 0.0018 0.0005 0.0179 0.0048 + -0.0209 -0.0083 -0.0170 -0.0012 0.0055 + 0.0008 0.0033 0.0069 0.0008 -0.0005 + 0.0057 + ( 49.56%) -0.7040* C 6 s( 35.58%)p 1.81( 64.28%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5964 0.0065 0.0010 0.0001 + 0.0974 0.0270 -0.0008 0.7527 0.0206 + -0.0058 0.2561 0.0017 -0.0020 -0.0062 + 0.0052 -0.0033 0.0027 0.0205 0.0036 + -0.0240 -0.0079 -0.0115 -0.0023 -0.0051 + -0.0013 -0.0042 -0.0054 0.0017 -0.0044 + -0.0046 + 642. (0.00640) BD*( 1) C 5 - H 22 + ( 39.93%) 0.6319* C 5 s( 28.83%)p 2.47( 71.08%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5368 0.0094 0.0022 -0.0003 + -0.7491 0.0157 0.0075 -0.3859 0.0080 + 0.0038 0.0196 -0.0004 -0.0003 -0.0191 + -0.0067 -0.0035 0.0008 0.0079 -0.0003 + -0.0136 -0.0049 0.0042 0.0055 -0.0007 + 0.0098 0.0054 0.0058 -0.0034 -0.0003 + -0.0041 + ( 60.07%) -0.7751* H 22 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0000 -0.0009 0.0211 0.0108 + -0.0006 + 643. (0.00638) BD*( 1) C 6 - C 7 + ( 49.74%) 0.7052* C 6 s( 36.01%)p 1.77( 63.85%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.6000 -0.0058 -0.0017 0.0004 + 0.6988 0.0115 -0.0066 0.3858 0.0317 + -0.0024 -0.0074 0.0093 0.0006 -0.0185 + -0.0081 0.0053 -0.0009 -0.0007 0.0008 + -0.0220 -0.0037 0.0192 0.0037 -0.0002 + -0.0058 -0.0036 -0.0005 0.0007 -0.0011 + 0.0077 + ( 50.26%) -0.7090* C 7 s( 36.70%)p 1.72( 63.16%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6056 -0.0150 -0.0033 0.0001 + -0.7098 -0.0313 0.0011 -0.3549 0.0102 + 0.0027 0.0260 0.0103 0.0014 -0.0283 + -0.0041 -0.0019 0.0011 -0.0050 0.0031 + -0.0043 -0.0087 0.0193 0.0018 -0.0011 + 0.0064 0.0029 0.0020 -0.0001 -0.0027 + -0.0064 + 644. (0.11895) BD*( 2) C 6 - C 7 + ( 41.40%) 0.6434* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0022 -0.0004 0.0006 -0.0001 + -0.1994 0.0050 -0.0040 0.3401 -0.0079 + 0.0064 -0.9183 0.0219 -0.0174 -0.0032 + -0.0036 0.0080 0.0081 -0.0013 0.0000 + 0.0011 0.0016 -0.0045 -0.0038 0.0095 + 0.0054 -0.0107 -0.0018 -0.0054 -0.0014 + -0.0008 + ( 58.60%) -0.7655* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + 0.0000 -0.0009 -0.0007 0.0006 -0.0000 + -0.2023 0.0032 -0.0038 0.3391 -0.0060 + 0.0067 -0.9180 0.0145 -0.0184 -0.0022 + 0.0029 -0.0043 -0.0109 -0.0083 -0.0077 + -0.0049 -0.0049 -0.0048 -0.0009 0.0097 + 0.0081 -0.0115 -0.0034 -0.0034 -0.0004 + 0.0009 + 645. (0.00668) BD*( 1) C 6 - H 23 + ( 39.38%) 0.6276* C 6 s( 28.36%)p 2.52( 71.54%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5324 0.0112 0.0029 -0.0003 + -0.6780 0.0156 0.0063 0.4072 -0.0092 + -0.0032 0.2993 -0.0068 -0.0026 0.0230 + 0.0056 0.0098 0.0046 -0.0005 -0.0031 + -0.0086 -0.0034 -0.0035 0.0036 -0.0086 + 0.0056 -0.0015 0.0008 -0.0067 -0.0014 + 0.0008 + ( 60.62%) -0.7786* H 23 s( 99.95%)p 0.00( 0.05%) + -0.9997 -0.0009 -0.0010 0.0185 -0.0114 + -0.0083 + 646. (0.00615) BD*( 1) C 7 - H 24 + ( 39.76%) 0.6306* C 7 s( 29.03%)p 2.44( 70.88%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0003 0.5387 -0.0081 0.0004 0.0004 + -0.0736 0.0022 -0.0003 -0.7916 0.0156 + 0.0036 -0.2767 0.0054 0.0007 0.0052 + -0.0000 0.0058 0.0001 0.0071 0.0064 + -0.0202 -0.0091 0.0001 -0.0035 0.0093 + 0.0025 0.0068 0.0071 0.0021 0.0021 + 0.0006 + ( 60.24%) -0.7761* H 24 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0009 0.0007 0.0031 0.0224 + 0.0078 + 647. (0.01095) BD*( 1) C 8 - C 9 + ( 47.14%) 0.6866* C 8 s( 33.89%)p 1.95( 66.08%)d 0.00( 0.03%) + f 0.00( 0.00%) + 0.0006 -0.5821 0.0033 -0.0002 0.0001 + 0.2711 0.0145 0.0019 -0.6757 0.0039 + -0.0024 0.3612 -0.0046 0.0024 0.0059 + 0.0054 -0.0044 -0.0025 0.0099 0.0065 + 0.0075 0.0055 0.0036 0.0018 -0.0035 + -0.0008 0.0007 -0.0021 -0.0030 -0.0031 + -0.0004 + ( 52.86%) -0.7270* C 9 s( 33.68%)p 1.96( 66.12%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0004 -0.5804 -0.0011 0.0011 -0.0002 + -0.3240 -0.0181 0.0024 0.6659 0.0087 + -0.0079 -0.3351 -0.0029 0.0052 0.0173 + 0.0027 -0.0085 -0.0016 0.0280 0.0007 + 0.0229 0.0007 0.0098 0.0006 0.0080 + 0.0019 -0.0016 0.0066 0.0064 0.0062 + -0.0001 + 648. (0.01159) BD*( 1) C 8 - C 19 + ( 47.53%) 0.6894* C 8 s( 32.51%)p 2.07( 67.44%)d 0.00( 0.05%) + f 0.00( 0.00%) + -0.0001 -0.5702 0.0045 0.0016 0.0002 + 0.5350 0.0083 -0.0002 0.5378 -0.0074 + 0.0024 -0.3143 0.0052 -0.0011 -0.0169 + -0.0058 0.0089 0.0038 0.0054 0.0047 + -0.0012 0.0015 0.0033 0.0025 0.0037 + -0.0005 -0.0011 0.0001 -0.0029 -0.0009 + 0.0032 + ( 52.47%) -0.7244* C 19 s( 34.06%)p 1.93( 65.75%)d 0.00( 0.17%) + f 0.00( 0.02%) + -0.0003 -0.5836 0.0020 0.0033 0.0000 + -0.5479 -0.0218 0.0086 -0.5052 -0.0024 + 0.0081 0.3183 0.0023 -0.0048 -0.0260 + -0.0047 0.0161 0.0029 0.0235 0.0005 + 0.0038 -0.0012 0.0129 0.0006 -0.0084 + 0.0020 0.0016 -0.0010 0.0082 0.0035 + -0.0063 + 649. (0.00558) BD*( 1) C 9 - C 10 + ( 50.39%) 0.7099* C 9 s( 37.36%)p 1.67( 62.50%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0001 0.6110 0.0167 0.0039 -0.0002 + -0.7751 -0.0181 0.0017 0.1517 0.0245 + 0.0047 -0.0044 -0.0116 -0.0028 -0.0000 + -0.0061 -0.0057 0.0030 -0.0021 0.0012 + 0.0296 0.0042 -0.0183 -0.0021 0.0016 + 0.0067 -0.0018 0.0006 0.0017 -0.0053 + 0.0048 + ( 49.61%) -0.7043* C 10 s( 36.43%)p 1.74( 63.43%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6034 0.0143 0.0049 0.0003 + 0.7856 0.0229 -0.0006 -0.1266 0.0163 + 0.0041 0.0130 -0.0099 -0.0032 -0.0208 + 0.0020 0.0075 -0.0023 -0.0037 0.0028 + 0.0209 0.0075 -0.0173 -0.0017 0.0010 + -0.0066 0.0010 -0.0006 -0.0014 0.0071 + -0.0022 + 650. (0.11307) BD*( 2) C 9 - C 10 + ( 58.33%) 0.7637* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0007 -0.0019 -0.0012 0.0000 + 0.0899 -0.0010 0.0028 0.4822 -0.0096 + 0.0131 0.8705 -0.0138 0.0219 -0.0052 + -0.0065 -0.0109 -0.0102 0.0008 -0.0010 + 0.0030 -0.0027 0.0048 0.0019 -0.0061 + -0.0007 -0.0147 0.0075 -0.0029 0.0021 + 0.0013 + ( 41.67%) -0.6455* C 10 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0050 -0.0004 -0.0011 0.0002 + 0.0688 -0.0015 0.0013 0.4917 -0.0126 + 0.0128 0.8671 -0.0175 0.0205 -0.0016 + 0.0054 0.0051 0.0067 -0.0035 -0.0037 + 0.0050 0.0021 0.0080 0.0024 -0.0057 + -0.0048 -0.0138 0.0075 -0.0006 -0.0016 + 0.0029 + 651. (0.00655) BD*( 1) C 9 - H 25 + ( 39.78%) 0.6307* C 9 s( 28.86%)p 2.46( 71.05%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0003 -0.5371 0.0099 0.0033 -0.0004 + -0.5322 0.0071 0.0080 -0.5465 0.0054 + 0.0076 0.3582 -0.0026 -0.0058 -0.0204 + -0.0035 0.0134 0.0022 0.0134 0.0009 + -0.0002 0.0014 0.0068 -0.0008 -0.0066 + 0.0020 0.0004 -0.0014 0.0068 0.0019 + -0.0035 + ( 60.22%) -0.7760* H 25 s( 99.97%)p 0.00( 0.03%) + -0.9998 -0.0020 -0.0005 0.0113 0.0113 + -0.0078 + 652. (0.01165) BD*( 1) C 10 - C 11 + ( 50.37%) 0.7098* C 10 s( 35.23%)p 1.83( 64.57%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5935 -0.0020 -0.0017 -0.0004 + -0.5399 -0.0189 0.0065 -0.4962 -0.0022 + 0.0075 0.3278 0.0012 -0.0052 0.0308 + 0.0017 -0.0188 -0.0013 -0.0214 -0.0000 + -0.0043 0.0011 -0.0107 0.0000 -0.0064 + 0.0021 0.0009 -0.0001 0.0082 0.0038 + -0.0059 + ( 49.63%) -0.7045* C 11 s( 33.68%)p 1.97( 66.27%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5804 0.0022 -0.0005 0.0003 + 0.5164 0.0074 0.0032 0.5402 -0.0094 + 0.0019 -0.3224 0.0095 -0.0021 0.0076 + 0.0097 -0.0074 -0.0051 -0.0069 -0.0054 + 0.0031 0.0000 -0.0083 -0.0030 0.0028 + -0.0008 -0.0008 0.0003 -0.0039 -0.0016 + 0.0023 + 653. (0.00702) BD*( 1) C 10 - H 26 + ( 39.29%) 0.6268* C 10 s( 28.26%)p 2.54( 71.66%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5315 0.0112 0.0035 -0.0001 + 0.2887 -0.0062 -0.0043 -0.7029 0.0096 + 0.0093 0.3727 -0.0031 -0.0059 0.0141 + 0.0019 -0.0073 -0.0017 0.0153 0.0025 + 0.0118 0.0041 0.0045 -0.0007 -0.0062 + -0.0012 0.0006 -0.0057 -0.0039 -0.0034 + 0.0008 + ( 60.71%) -0.7792* H 26 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0025 -0.0009 -0.0065 0.0142 + -0.0083 + 654. (0.01269) BD*( 1) C 11 - C 12 + ( 50.36%) 0.7096* C 11 s( 32.51%)p 2.07( 67.41%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5701 -0.0023 0.0009 -0.0001 + -0.8069 -0.0112 0.0119 0.1500 0.0021 + -0.0022 -0.0150 -0.0002 0.0003 -0.0074 + -0.0044 0.0016 0.0002 0.0036 -0.0012 + 0.0187 0.0118 -0.0102 -0.0073 0.0004 + 0.0076 -0.0013 0.0006 0.0027 -0.0070 + 0.0042 + ( 49.64%) -0.7046* C 12 s( 32.24%)p 2.10( 67.68%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5678 -0.0039 0.0005 -0.0001 + 0.8085 0.0107 -0.0141 -0.1504 -0.0019 + 0.0026 0.0149 0.0002 -0.0003 -0.0084 + -0.0027 0.0003 0.0006 -0.0024 0.0013 + 0.0222 0.0068 -0.0093 -0.0055 -0.0004 + -0.0080 0.0015 0.0007 0.0008 0.0065 + -0.0040 + 655. (0.01161) BD*( 1) C 11 - C 18 + ( 49.59%) 0.7042* C 11 s( 33.74%)p 1.96( 66.22%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5808 -0.0031 0.0009 -0.0002 + -0.2755 -0.0098 -0.0029 0.6929 -0.0058 + 0.0029 -0.3256 0.0087 -0.0023 0.0081 + 0.0068 -0.0055 -0.0026 0.0085 0.0068 + 0.0053 0.0063 0.0057 0.0025 0.0028 + -0.0003 -0.0007 0.0029 0.0019 0.0025 + -0.0006 + ( 50.41%) -0.7100* C 18 s( 35.20%)p 1.84( 64.60%)d 0.01( 0.19%) + f 0.00( 0.02%) + -0.0001 -0.5932 0.0034 0.0032 0.0006 + 0.3125 0.0195 -0.0047 -0.6551 -0.0107 + 0.0112 0.3443 0.0026 -0.0057 0.0173 + 0.0044 -0.0084 -0.0024 0.0289 0.0016 + 0.0215 0.0027 0.0122 -0.0002 -0.0074 + -0.0003 0.0012 -0.0058 -0.0056 -0.0074 + 0.0009 + 656. (0.16606) BD*( 2) C 11 - C 18 + ( 60.25%) 0.7762* C 11 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.04%) + f 0.00( 0.01%) + 0.0001 0.0074 0.0008 0.0008 0.0001 + 0.0729 -0.0020 -0.0026 0.4527 0.0048 + 0.0044 0.8883 -0.0040 0.0074 0.0043 + 0.0030 0.0110 0.0049 -0.0006 -0.0077 + 0.0024 0.0062 0.0008 0.0094 -0.0056 + -0.0017 -0.0093 0.0050 -0.0009 0.0002 + 0.0006 + ( 39.75%) -0.6304* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0022 0.0007 0.0014 0.0000 + 0.0746 -0.0022 0.0008 0.4898 -0.0087 + 0.0068 0.8681 -0.0129 0.0132 0.0019 + 0.0027 0.0029 0.0036 0.0063 0.0027 + -0.0067 -0.0012 -0.0103 -0.0042 -0.0057 + 0.0005 -0.0156 0.0051 -0.0038 0.0021 + -0.0002 + 657. (0.01130) BD*( 1) C 12 - C 13 + ( 48.97%) 0.6998* C 12 s( 33.85%)p 1.95( 66.11%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5818 -0.0019 0.0007 -0.0001 + 0.5223 0.0067 0.0046 0.6188 -0.0103 + 0.0024 0.0725 -0.0053 0.0014 -0.0153 + -0.0070 -0.0034 -0.0000 -0.0014 -0.0016 + -0.0002 0.0012 0.0089 0.0029 -0.0005 + -0.0017 -0.0029 -0.0002 0.0015 -0.0032 + 0.0024 + ( 51.03%) -0.7144* C 13 s( 35.31%)p 1.83( 64.49%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5942 0.0023 0.0015 0.0004 + -0.5435 -0.0214 0.0058 -0.5762 -0.0027 + 0.0096 -0.1299 0.0001 0.0013 -0.0321 + -0.0067 -0.0061 -0.0010 -0.0081 -0.0011 + 0.0064 0.0007 0.0243 0.0012 0.0032 + 0.0050 0.0063 0.0006 -0.0030 0.0064 + -0.0059 + 658. (0.18195) BD*( 2) C 12 - C 13 + ( 48.03%) 0.6930* C 12 s( 0.01%)p99.99( 99.96%)d 1.53( 0.02%) + f 1.24( 0.01%) + 0.0000 0.0106 0.0007 -0.0002 0.0000 + 0.0297 0.0032 0.0024 0.1014 0.0048 + -0.0010 -0.9941 -0.0028 -0.0059 -0.0016 + -0.0022 0.0083 0.0065 0.0001 0.0070 + -0.0002 0.0003 0.0012 0.0021 0.0113 + -0.0011 -0.0032 -0.0002 0.0007 -0.0004 + -0.0003 + ( 51.97%) -0.7209* C 13 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0002 0.0098 0.0017 0.0002 0.0000 + 0.0549 -0.0006 0.0006 0.1599 -0.0035 + 0.0031 -0.9850 0.0115 -0.0173 0.0031 + 0.0001 -0.0049 -0.0001 -0.0132 -0.0088 + -0.0021 -0.0009 -0.0056 -0.0018 0.0171 + -0.0032 -0.0067 -0.0011 -0.0043 -0.0008 + 0.0005 + 659. (0.01126) BD*( 1) C 12 - C 17 + ( 48.96%) 0.6997* C 12 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5817 -0.0019 0.0006 -0.0001 + 0.2678 0.0098 0.0036 -0.7639 0.0073 + -0.0035 -0.0760 0.0056 -0.0014 0.0116 + 0.0046 0.0024 -0.0004 -0.0020 -0.0012 + 0.0101 0.0057 0.0091 0.0029 0.0007 + -0.0006 0.0033 0.0008 0.0009 -0.0036 + 0.0017 + ( 51.04%) -0.7144* C 17 s( 35.33%)p 1.82( 64.47%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5944 0.0024 0.0016 0.0004 + -0.3037 -0.0190 0.0022 0.7364 0.0100 + -0.0108 0.0978 -0.0005 -0.0019 0.0198 + 0.0046 0.0021 0.0009 -0.0084 -0.0012 + 0.0263 0.0050 0.0247 0.0013 -0.0025 + 0.0025 -0.0081 -0.0021 -0.0014 0.0083 + -0.0030 + 660. (0.00681) BD*( 1) C 13 - C 14 + ( 49.88%) 0.7063* C 13 s( 36.16%)p 1.76( 63.71%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6011 -0.0155 -0.0045 -0.0003 + 0.7870 0.0229 -0.0002 -0.1280 0.0203 + 0.0045 0.0170 0.0026 0.0017 0.0225 + -0.0010 0.0011 -0.0010 -0.0007 0.0008 + -0.0180 -0.0096 0.0184 0.0013 -0.0013 + -0.0070 -0.0001 0.0007 0.0006 0.0064 + -0.0010 + ( 50.12%) -0.7079* C 14 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5990 -0.0055 -0.0022 0.0003 + -0.7812 -0.0194 0.0071 0.1674 0.0297 + 0.0004 -0.0108 0.0034 0.0002 0.0017 + 0.0057 -0.0025 0.0005 -0.0009 0.0005 + -0.0285 -0.0052 0.0209 0.0016 0.0002 + 0.0078 -0.0018 -0.0004 -0.0003 -0.0053 + 0.0052 + 661. (0.00700) BD*( 1) C 13 - H 27 + ( 39.67%) 0.6298* C 13 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5330 -0.0102 -0.0033 0.0002 + 0.2809 -0.0067 -0.0043 -0.7901 0.0096 + 0.0112 -0.1074 -0.0004 0.0020 -0.0150 + -0.0042 -0.0017 -0.0011 0.0052 0.0015 + -0.0150 -0.0064 -0.0116 -0.0016 0.0026 + -0.0030 0.0077 0.0025 0.0012 -0.0046 + 0.0030 + ( 60.33%) -0.7767* H 27 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0016 0.0009 -0.0062 0.0168 + 0.0029 + 662. (0.00759) BD*( 1) C 14 - C 15 + ( 49.88%) 0.7063* C 14 s( 35.69%)p 1.80( 64.16%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 -0.5974 -0.0074 -0.0002 -0.0000 + 0.2996 0.0317 -0.0026 -0.7368 -0.0125 + 0.0046 -0.0881 0.0000 0.0003 0.0095 + 0.0075 0.0010 0.0011 -0.0076 -0.0003 + 0.0298 0.0012 0.0173 0.0020 0.0020 + -0.0043 0.0071 0.0017 0.0015 -0.0065 + 0.0013 + ( 50.12%) -0.7079* C 15 s( 35.63%)p 1.80( 64.24%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5969 -0.0063 -0.0009 0.0001 + -0.2454 0.0176 0.0021 0.7572 0.0317 + -0.0058 0.0857 0.0050 -0.0007 0.0226 + 0.0036 0.0019 0.0006 -0.0055 -0.0014 + 0.0126 0.0089 0.0205 0.0022 -0.0020 + 0.0024 -0.0067 -0.0022 -0.0011 0.0043 + -0.0052 + 663. (0.16480) BD*( 2) C 14 - C 15 + ( 48.55%) 0.6968* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0002 0.0002 0.0002 -0.0000 + 0.0430 -0.0010 0.0013 0.1360 -0.0027 + 0.0025 -0.9891 0.0200 -0.0185 0.0008 + 0.0009 -0.0045 -0.0008 -0.0093 -0.0099 + -0.0015 -0.0010 -0.0024 -0.0025 0.0152 + -0.0014 -0.0049 -0.0011 0.0017 0.0002 + -0.0001 + ( 51.45%) -0.7173* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0008 0.0001 0.0003 0.0000 + 0.0429 -0.0010 0.0009 0.1266 -0.0030 + 0.0024 -0.9904 0.0192 -0.0186 0.0009 + 0.0006 -0.0104 -0.0071 0.0047 0.0083 + 0.0014 0.0013 0.0002 0.0014 0.0153 + -0.0018 -0.0053 0.0004 -0.0002 -0.0001 + -0.0002 + 664. (0.00668) BD*( 1) C 14 - H 28 + ( 39.55%) 0.6289* C 14 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5325 -0.0109 -0.0025 0.0003 + -0.5428 0.0126 0.0056 -0.6386 0.0147 + 0.0056 -0.1116 0.0024 0.0014 0.0251 + 0.0062 0.0031 0.0013 0.0022 0.0015 + -0.0075 0.0005 0.0019 -0.0056 0.0041 + 0.0080 0.0088 0.0011 -0.0027 0.0010 + -0.0014 + ( 60.45%) -0.7775* H 28 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0008 0.0010 0.0145 0.0178 + 0.0033 + 665. (0.00759) BD*( 1) C 15 - C 16 + ( 50.12%) 0.7080* C 15 s( 35.63%)p 1.80( 64.24%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5968 0.0064 0.0008 -0.0001 + 0.4979 -0.0052 -0.0040 0.6188 0.0359 + -0.0047 0.1011 0.0045 -0.0008 0.0251 + 0.0086 0.0052 0.0010 0.0051 0.0013 + 0.0057 -0.0042 -0.0203 -0.0021 -0.0023 + -0.0045 -0.0053 -0.0009 0.0025 -0.0065 + 0.0013 + ( 49.88%) -0.7062* C 16 s( 35.69%)p 1.80( 64.15%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5974 0.0074 0.0001 0.0000 + -0.5411 -0.0341 0.0040 -0.5804 -0.0003 + 0.0034 -0.1036 -0.0012 0.0004 0.0268 + 0.0063 0.0040 0.0014 0.0074 0.0001 + -0.0159 0.0042 -0.0171 -0.0019 0.0025 + 0.0064 0.0050 0.0000 -0.0026 0.0041 + -0.0051 + 666. (0.00658) BD*( 1) C 15 - H 29 + ( 39.63%) 0.6295* C 15 s( 28.68%)p 2.48( 71.23%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5354 -0.0101 -0.0017 0.0003 + -0.8294 0.0182 0.0085 0.1543 -0.0034 + -0.0016 -0.0158 0.0003 0.0002 -0.0089 + -0.0029 -0.0001 0.0003 -0.0034 0.0001 + 0.0234 0.0074 -0.0001 -0.0055 0.0006 + 0.0124 -0.0024 -0.0012 -0.0019 -0.0022 + 0.0014 + ( 60.37%) -0.7770* H 29 s( 99.94%)p 0.00( 0.06%) + 0.9997 -0.0004 0.0010 0.0232 -0.0043 + 0.0005 + 667. (0.00681) BD*( 1) C 16 - C 17 + ( 50.12%) 0.7079* C 16 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0055 0.0023 -0.0003 + 0.7890 0.0287 -0.0064 -0.1247 0.0207 + 0.0029 0.0182 0.0043 -0.0002 -0.0180 + 0.0008 0.0003 0.0007 0.0010 -0.0006 + 0.0224 0.0077 -0.0210 -0.0015 -0.0005 + -0.0079 0.0012 0.0007 0.0003 0.0070 + -0.0025 + ( 49.88%) -0.7063* C 17 s( 36.17%)p 1.76( 63.70%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6012 0.0155 0.0046 0.0003 + -0.7805 -0.0141 0.0015 0.1636 0.0272 + 0.0040 -0.0114 0.0019 0.0019 0.0045 + -0.0072 0.0034 -0.0008 0.0004 -0.0007 + 0.0283 0.0065 -0.0184 -0.0013 -0.0007 + 0.0066 -0.0026 -0.0005 -0.0005 -0.0038 + 0.0053 + 668. (0.15718) BD*( 2) C 16 - C 17 + ( 48.60%) 0.6971* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0021 -0.0004 -0.0005 0.0001 + 0.0431 -0.0013 0.0001 0.1385 -0.0031 + 0.0027 -0.9888 0.0194 -0.0183 -0.0002 + 0.0013 -0.0074 -0.0078 0.0079 0.0065 + 0.0012 0.0013 0.0015 0.0010 0.0157 + -0.0024 -0.0051 -0.0025 -0.0007 -0.0003 + 0.0002 + ( 51.40%) -0.7169* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 -0.0006 -0.0004 -0.0007 0.0000 + 0.0452 -0.0016 0.0019 0.1492 -0.0044 + 0.0046 -0.9870 0.0168 -0.0237 -0.0007 + -0.0019 0.0058 0.0128 0.0073 0.0005 + 0.0041 -0.0018 0.0041 0.0009 0.0160 + -0.0010 -0.0065 0.0008 0.0036 0.0007 + -0.0007 + 669. (0.00668) BD*( 1) C 16 - H 30 + ( 39.56%) 0.6289* C 16 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5325 0.0109 0.0025 -0.0003 + 0.2807 -0.0065 -0.0033 -0.7913 0.0183 + 0.0073 -0.0998 0.0022 0.0012 0.0137 + 0.0050 0.0030 0.0003 -0.0025 -0.0015 + 0.0224 0.0038 -0.0017 0.0057 0.0035 + -0.0045 0.0112 0.0027 0.0006 -0.0018 + 0.0003 + ( 60.44%) -0.7775* H 30 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0008 -0.0010 -0.0073 0.0219 + 0.0028 + 670. (0.00701) BD*( 1) C 17 - H 31 + ( 39.69%) 0.6300* C 17 s( 28.41%)p 2.52( 71.51%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5329 0.0101 0.0033 -0.0002 + -0.5423 0.0097 0.0077 -0.6373 0.0067 + 0.0087 -0.1209 0.0000 0.0023 -0.0211 + -0.0073 -0.0040 -0.0015 -0.0049 -0.0012 + 0.0011 0.0021 0.0115 0.0015 0.0029 + 0.0054 0.0060 0.0009 -0.0030 0.0048 + -0.0026 + ( 60.31%) -0.7766* H 31 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0014 -0.0009 0.0117 0.0135 + 0.0033 + 671. (0.00566) BD*( 1) C 18 - C 19 + ( 49.57%) 0.7040* C 18 s( 36.41%)p 1.74( 63.45%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6032 -0.0132 -0.0033 0.0000 + -0.7791 -0.0173 0.0034 0.1613 0.0249 + 0.0020 -0.0224 -0.0111 -0.0014 -0.0004 + 0.0062 0.0050 -0.0027 0.0018 -0.0018 + -0.0293 -0.0058 0.0183 0.0023 0.0012 + 0.0060 -0.0015 -0.0009 0.0014 -0.0051 + 0.0057 + ( 50.43%) -0.7102* C 19 s( 36.95%)p 1.70( 62.91%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6077 -0.0143 -0.0029 0.0001 + 0.7805 0.0286 -0.0025 -0.1359 0.0173 + 0.0027 0.0166 -0.0116 -0.0015 0.0189 + -0.0009 -0.0060 0.0015 0.0060 -0.0028 + -0.0201 -0.0087 0.0183 0.0024 0.0002 + -0.0065 0.0008 -0.0008 -0.0009 0.0071 + -0.0020 + 672. (0.00703) BD*( 1) C 18 - H 32 + ( 39.34%) 0.6272* C 18 s( 28.33%)p 2.53( 71.59%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5322 -0.0086 -0.0005 0.0006 + -0.5358 0.0116 0.0025 -0.5500 0.0100 + 0.0035 0.3550 -0.0057 0.0002 0.0201 + 0.0072 -0.0115 -0.0042 -0.0008 -0.0058 + 0.0009 -0.0022 0.0022 -0.0020 -0.0095 + 0.0042 -0.0000 -0.0036 0.0070 -0.0005 + -0.0019 + ( 60.66%) -0.7789* H 32 s( 99.95%)p 0.00( 0.05%) + 0.9997 0.0017 0.0007 0.0158 0.0140 + -0.0100 + 673. (0.00629) BD*( 1) C 19 - H 33 + ( 39.74%) 0.6304* C 19 s( 28.91%)p 2.46( 71.00%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0003 0.5376 -0.0078 -0.0000 0.0004 + 0.2877 -0.0066 -0.0011 -0.7045 0.0142 + 0.0037 0.3614 -0.0071 -0.0018 -0.0134 + -0.0042 0.0087 0.0019 -0.0076 -0.0064 + -0.0169 -0.0051 0.0037 -0.0026 -0.0109 + -0.0039 0.0022 -0.0074 -0.0030 -0.0004 + -0.0024 + ( 60.26%) -0.7763* H 33 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0009 0.0009 -0.0090 0.0192 + -0.0101 + + + 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) C 1 - C 2 92.0 27.5 92.9 17.6 10.0 87.0 208.8 1.6 + 2. BD ( 1) C 1 - C 8 90.6 169.2 89.1 178.1 8.9 89.6 348.2 1.0 + 3. BD ( 2) C 1 - C 8 90.6 169.2 153.3 274.8 96.4 28.5 82.0 90.8 + 4. BD ( 1) C 2 - C 3 70.5 83.4 69.1 83.9 1.5 107.5 260.8 3.2 + 5. BD ( 2) C 2 - C 3 70.5 83.4 155.6 121.7 89.8 156.4 123.4 89.1 + 6. BD ( 1) C 2 - C 7 110.3 330.2 -- -- -- 70.0 152.7 2.4 + 7. BD ( 1) C 3 - C 4 91.7 27.0 91.1 29.8 2.9 87.5 203.9 3.2 + 9. BD ( 1) C 4 - C 5 110.9 329.2 110.5 333.0 3.6 68.7 145.1 3.8 + 10. BD ( 2) C 4 - C 5 110.9 329.2 23.8 299.9 89.9 23.3 300.2 89.7 + 12. BD ( 1) C 5 - C 6 109.1 264.5 110.2 268.4 3.8 71.8 80.9 3.6 + 14. BD ( 1) C 6 - C 7 88.8 207.6 90.2 210.5 3.2 92.6 24.8 3.2 + 15. BD ( 2) C 6 - C 7 88.8 207.6 23.2 300.4 90.0 23.2 300.8 89.9 + 18. BD ( 1) C 8 - C 9 115.1 114.1 116.1 113.1 1.4 66.0 297.0 2.9 + 19. BD ( 1) C 8 - C 19 67.0 224.3 -- -- -- 112.8 41.7 2.4 + 20. BD ( 1) C 9 - C 10 90.7 169.8 91.3 167.1 2.7 90.0 352.5 2.8 + 21. BD ( 2) C 9 - C 10 90.7 169.8 150.6 259.3 89.1 150.3 262.1 89.5 + 23. BD ( 1) C 10 - C 11 66.6 224.5 66.3 221.6 2.6 -- -- -- + 26. BD ( 1) C 11 - C 18 65.5 293.6 66.9 292.7 1.6 115.0 116.6 2.7 + 27. BD ( 2) C 11 - C 18 65.5 293.6 27.6 81.6 89.5 29.6 81.5 88.8 + 28. BD ( 1) C 12 - C 13 97.2 228.3 94.8 228.9 2.5 80.9 45.5 3.4 + 29. BD ( 2) C 12 - C 13 97.2 228.3 173.7 71.4 88.6 170.3 71.0 88.3 + 30. BD ( 1) C 12 - C 17 83.9 110.8 84.9 110.3 1.2 96.8 293.5 2.8 + 31. BD ( 1) C 13 - C 14 91.1 169.5 91.5 172.7 3.3 89.5 346.0 3.5 + 33. BD ( 1) C 14 - C 15 83.8 110.1 83.8 113.8 3.7 96.3 286.1 4.0 + 34. BD ( 2) C 14 - C 15 83.8 110.1 8.2 252.3 90.3 172.3 71.3 89.8 + 36. BD ( 1) C 15 - C 16 82.7 49.0 82.7 53.1 4.0 97.3 225.3 3.7 + 38. BD ( 1) C 16 - C 17 88.9 349.5 88.4 352.9 3.5 90.5 166.2 3.3 + 39. BD ( 2) C 16 - C 17 88.9 349.5 171.7 73.1 90.1 8.9 253.0 90.0 + 42. BD ( 1) C 18 - C 19 88.5 349.2 87.5 346.7 2.8 90.2 171.8 2.9 + 64. LP*( 1) C 1 -- -- 62.6 278.9 -- -- -- -- + 65. LP*( 1) C 19 -- -- 28.8 82.0 -- -- -- -- + 634. BD*( 2) C 2 - C 3 70.5 83.4 155.6 121.7 89.8 156.4 123.4 89.1 + 639. BD*( 2) C 4 - C 5 110.9 329.2 23.8 299.9 89.9 23.3 300.2 89.7 + 644. BD*( 2) C 6 - C 7 88.8 207.6 23.2 300.4 90.0 23.2 300.8 89.9 + 650. BD*( 2) C 9 - C 10 90.7 169.8 150.6 259.3 89.1 150.3 262.1 89.5 + 656. BD*( 2) C 11 - C 18 65.5 293.6 27.6 81.6 89.5 29.6 81.5 88.8 + 658. BD*( 2) C 12 - C 13 97.2 228.3 173.7 71.4 88.6 170.3 71.0 88.3 + 663. BD*( 2) C 14 - C 15 83.8 110.1 8.2 252.3 90.3 172.3 71.3 89.8 + 668. BD*( 2) C 16 - C 17 88.9 349.5 171.7 73.1 90.1 8.9 253.0 90.0 + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.25 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) C 1 - C 2 /118. RY*( 1) C 3 0.43 2.31 0.040 + 1. BD ( 1) C 1 - C 2 /222. RY*( 1) C 7 0.53 2.17 0.043 + 1. BD ( 1) C 1 - C 2 /248. RY*( 1) C 8 0.30 2.09 0.032 + 1. BD ( 1) C 1 - C 2 /249. RY*( 2) C 8 1.27 2.18 0.067 + 1. BD ( 1) C 1 - C 2 /631. BD*( 1) C 1 - C 8 0.25 1.27 0.023 + 1. BD ( 1) C 1 - C 2 /633. BD*( 1) C 2 - C 3 0.87 1.20 0.041 + 1. BD ( 1) C 1 - C 2 /635. BD*( 1) C 2 - C 7 1.03 1.20 0.044 + 1. BD ( 1) C 1 - C 2 /636. BD*( 1) C 3 - C 4 1.03 1.26 0.046 + 1. BD ( 1) C 1 - C 2 /643. BD*( 1) C 6 - C 7 1.26 1.26 0.051 + 1. BD ( 1) C 1 - C 2 /648. BD*( 1) C 8 - C 19 0.94 1.20 0.043 + 2. BD ( 1) C 1 - C 8 / 92. RY*( 1) C 2 0.27 2.08 0.030 + 2. BD ( 1) C 1 - C 8 / 93. RY*( 2) C 2 1.28 2.15 0.066 + 2. BD ( 1) C 1 - C 8 /274. RY*( 1) C 9 0.53 2.27 0.044 + 2. BD ( 1) C 1 - C 8 /534. RY*( 1) C 19 0.54 2.18 0.043 + 2. BD ( 1) C 1 - C 8 /630. BD*( 1) C 1 - C 2 0.25 1.26 0.023 + 2. BD ( 1) C 1 - C 8 /635. BD*( 1) C 2 - C 7 0.91 1.21 0.042 + 2. BD ( 1) C 1 - C 8 /647. BD*( 1) C 8 - C 9 0.88 1.21 0.041 + 2. BD ( 1) C 1 - C 8 /648. BD*( 1) C 8 - C 19 1.12 1.21 0.046 + 2. BD ( 1) C 1 - C 8 /649. BD*( 1) C 9 - C 10 1.02 1.28 0.046 + 2. BD ( 1) C 1 - C 8 /671. BD*( 1) C 18 - C 19 1.23 1.28 0.050 + 3. BD ( 2) C 1 - C 8 / 65. LP*( 1) C 19 56.46 0.12 0.112 + 3. BD ( 2) C 1 - C 8 /276. RY*( 3) C 9 0.76 0.97 0.041 + 3. BD ( 2) C 1 - C 8 /536. RY*( 3) C 19 0.98 0.91 0.045 + 3. BD ( 2) C 1 - C 8 /632. BD*( 2) C 1 - C 8 2.44 0.29 0.038 + 3. BD ( 2) C 1 - C 8 /633. BD*( 1) C 2 - C 3 0.41 0.71 0.025 + 3. BD ( 2) C 1 - C 8 /634. BD*( 2) C 2 - C 3 1.13 0.24 0.022 + 3. BD ( 2) C 1 - C 8 /635. BD*( 1) C 2 - C 7 0.52 0.72 0.029 + 3. BD ( 2) C 1 - C 8 /650. BD*( 2) C 9 - C 10 16.69 0.25 0.090 + 4. BD ( 1) C 2 - C 3 / 64. LP*( 1) C 1 2.31 0.67 0.052 + 4. BD ( 1) C 2 - C 3 /144. RY*( 1) C 4 0.41 2.17 0.038 + 4. BD ( 1) C 2 - C 3 /145. RY*( 2) C 4 0.28 2.03 0.031 + 4. BD ( 1) C 2 - C 3 /222. RY*( 1) C 7 0.35 2.14 0.035 + 4. BD ( 1) C 2 - C 3 /630. BD*( 1) C 1 - C 2 1.22 1.23 0.049 + 4. BD ( 1) C 2 - C 3 /631. BD*( 1) C 1 - C 8 0.77 1.24 0.039 + 4. BD ( 1) C 2 - C 3 /632. BD*( 2) C 1 - C 8 1.58 0.75 0.044 + 4. BD ( 1) C 2 - C 3 /635. BD*( 1) C 2 - C 7 0.93 1.18 0.042 + 4. BD ( 1) C 2 - C 3 /636. BD*( 1) C 3 - C 4 0.59 1.24 0.035 + 4. BD ( 1) C 2 - C 3 /640. BD*( 1) C 4 - H 21 1.28 1.09 0.048 + 4. BD ( 1) C 2 - C 3 /646. BD*( 1) C 7 - H 24 1.20 1.09 0.046 + 5. BD ( 2) C 2 - C 3 / 64. LP*( 1) C 1 16.17 0.23 0.082 + 5. BD ( 2) C 2 - C 3 /146. RY*( 3) C 4 0.38 0.76 0.024 + 5. BD ( 2) C 2 - C 3 /224. RY*( 3) C 7 0.92 0.91 0.041 + 5. BD ( 2) C 2 - C 3 /632. BD*( 2) C 1 - C 8 6.50 0.31 0.062 + 5. BD ( 2) C 2 - C 3 /634. BD*( 2) C 2 - C 3 1.02 0.26 0.021 + 5. BD ( 2) C 2 - C 3 /639. BD*( 2) C 4 - C 5 5.69 0.27 0.051 + 5. BD ( 2) C 2 - C 3 /644. BD*( 2) C 6 - C 7 11.78 0.27 0.075 + 6. BD ( 1) C 2 - C 7 / 66. RY*( 1) C 1 0.39 1.67 0.032 + 6. BD ( 1) C 2 - C 7 /118. RY*( 1) C 3 0.27 2.29 0.032 + 6. BD ( 1) C 2 - C 7 /196. RY*( 1) C 6 0.33 2.24 0.035 + 6. BD ( 1) C 2 - C 7 /197. RY*( 2) C 6 0.32 2.22 0.034 + 6. BD ( 1) C 2 - C 7 /630. BD*( 1) C 1 - C 2 0.87 1.24 0.042 + 6. BD ( 1) C 2 - C 7 /631. BD*( 1) C 1 - C 8 1.56 1.25 0.056 + 6. BD ( 1) C 2 - C 7 /633. BD*( 1) C 2 - C 3 0.89 1.18 0.041 + 6. BD ( 1) C 2 - C 7 /637. BD*( 1) C 3 - H 20 1.31 1.09 0.048 + 6. BD ( 1) C 2 - C 7 /643. BD*( 1) C 6 - C 7 0.60 1.24 0.035 + 6. BD ( 1) C 2 - C 7 /645. BD*( 1) C 6 - H 23 1.32 1.09 0.048 + 7. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 2 0.52 2.08 0.042 + 7. BD ( 1) C 3 - C 4 / 93. RY*( 2) C 2 0.39 2.15 0.036 + 7. BD ( 1) C 3 - C 4 /170. RY*( 1) C 5 0.45 2.24 0.040 + 7. BD ( 1) C 3 - C 4 /171. RY*( 2) C 5 0.37 2.29 0.037 + 7. BD ( 1) C 3 - C 4 /630. BD*( 1) C 1 - C 2 1.67 1.27 0.058 + 7. BD ( 1) C 3 - C 4 /633. BD*( 1) C 2 - C 3 0.87 1.21 0.041 + 7. BD ( 1) C 3 - C 4 /637. BD*( 1) C 3 - H 20 0.29 1.12 0.023 + 7. BD ( 1) C 3 - C 4 /638. BD*( 1) C 4 - C 5 0.81 1.25 0.040 + 7. BD ( 1) C 3 - C 4 /640. BD*( 1) C 4 - H 21 0.27 1.12 0.022 + 7. BD ( 1) C 3 - C 4 /642. BD*( 1) C 5 - H 22 1.28 1.12 0.048 + 8. BD ( 1) C 3 - H 20 / 92. RY*( 1) C 2 0.66 1.89 0.045 + 8. BD ( 1) C 3 - H 20 /144. RY*( 1) C 4 0.57 2.01 0.043 + 8. BD ( 1) C 3 - H 20 /635. BD*( 1) C 2 - C 7 2.24 1.02 0.060 + 8. BD ( 1) C 3 - H 20 /638. BD*( 1) C 4 - C 5 2.14 1.06 0.060 + 9. BD ( 1) C 4 - C 5 /118. RY*( 1) C 3 0.39 2.30 0.038 + 9. BD ( 1) C 4 - C 5 /119. RY*( 2) C 3 0.71 2.06 0.048 + 9. BD ( 1) C 4 - C 5 /196. RY*( 1) C 6 0.51 2.26 0.043 + 9. BD ( 1) C 4 - C 5 /197. RY*( 2) C 6 0.29 2.24 0.033 + 9. BD ( 1) C 4 - C 5 /636. BD*( 1) C 3 - C 4 0.86 1.26 0.042 + 9. BD ( 1) C 4 - C 5 /637. BD*( 1) C 3 - H 20 1.39 1.11 0.050 + 9. BD ( 1) C 4 - C 5 /641. BD*( 1) C 5 - C 6 0.70 1.24 0.037 + 9. BD ( 1) C 4 - C 5 /642. BD*( 1) C 5 - H 22 0.26 1.11 0.021 + 9. BD ( 1) C 4 - C 5 /645. BD*( 1) C 6 - H 23 1.32 1.11 0.048 + 10. BD ( 2) C 4 - C 5 /123. RY*( 6) C 3 0.36 2.63 0.043 + 10. BD ( 2) C 4 - C 5 /198. RY*( 3) C 6 0.57 0.74 0.029 + 10. BD ( 2) C 4 - C 5 /634. BD*( 2) C 2 - C 3 16.88 0.26 0.084 + 10. BD ( 2) C 4 - C 5 /639. BD*( 2) C 4 - C 5 0.37 0.27 0.013 + 10. BD ( 2) C 4 - C 5 /644. BD*( 2) C 6 - C 7 5.64 0.28 0.052 + 11. BD ( 1) C 4 - H 21 /118. RY*( 1) C 3 1.17 2.12 0.063 + 11. BD ( 1) C 4 - H 21 /170. RY*( 1) C 5 0.79 2.05 0.051 + 11. BD ( 1) C 4 - H 21 /560. RY*( 1) H 20 0.27 1.16 0.022 + 11. BD ( 1) C 4 - H 21 /565. RY*( 1) H 21 0.29 1.58 0.027 + 11. BD ( 1) C 4 - H 21 /570. RY*( 1) H 22 0.27 1.44 0.025 + 11. BD ( 1) C 4 - H 21 /633. BD*( 1) C 2 - C 3 2.53 1.02 0.064 + 11. BD ( 1) C 4 - H 21 /641. BD*( 1) C 5 - C 6 2.02 1.05 0.058 + 12. BD ( 1) C 5 - C 6 /144. RY*( 1) C 4 0.41 2.19 0.038 + 12. BD ( 1) C 5 - C 6 /145. RY*( 2) C 4 0.48 2.05 0.040 + 12. BD ( 1) C 5 - C 6 /222. RY*( 1) C 7 0.43 2.16 0.038 + 12. BD ( 1) C 5 - C 6 /223. RY*( 2) C 7 0.72 2.09 0.049 + 12. BD ( 1) C 5 - C 6 /638. BD*( 1) C 4 - C 5 0.72 1.24 0.038 + 12. BD ( 1) C 5 - C 6 /640. BD*( 1) C 4 - H 21 1.33 1.11 0.048 + 12. BD ( 1) C 5 - C 6 /642. BD*( 1) C 5 - H 22 0.26 1.11 0.021 + 12. BD ( 1) C 5 - C 6 /643. BD*( 1) C 6 - C 7 0.83 1.26 0.041 + 12. BD ( 1) C 5 - C 6 /646. BD*( 1) C 7 - H 24 1.36 1.11 0.049 + 13. BD ( 1) C 5 - H 22 /144. RY*( 1) C 4 0.96 2.01 0.056 + 13. BD ( 1) C 5 - H 22 /196. RY*( 1) C 6 0.83 2.07 0.053 + 13. BD ( 1) C 5 - H 22 /570. RY*( 1) H 22 0.29 1.44 0.026 + 13. BD ( 1) C 5 - H 22 /636. BD*( 1) C 3 - C 4 2.06 1.07 0.060 + 13. BD ( 1) C 5 - H 22 /643. BD*( 1) C 6 - C 7 2.04 1.07 0.059 + 14. BD ( 1) C 6 - C 7 / 92. RY*( 1) C 2 0.63 2.08 0.046 + 14. BD ( 1) C 6 - C 7 / 94. RY*( 3) C 2 0.45 2.64 0.044 + 14. BD ( 1) C 6 - C 7 /170. RY*( 1) C 5 0.41 2.24 0.039 + 14. BD ( 1) C 6 - C 7 /171. RY*( 2) C 5 0.42 2.29 0.039 + 14. BD ( 1) C 6 - C 7 /630. BD*( 1) C 1 - C 2 1.52 1.26 0.055 + 14. BD ( 1) C 6 - C 7 /635. BD*( 1) C 2 - C 7 0.83 1.21 0.040 + 14. BD ( 1) C 6 - C 7 /641. BD*( 1) C 5 - C 6 0.80 1.25 0.040 + 14. BD ( 1) C 6 - C 7 /642. BD*( 1) C 5 - H 22 1.27 1.12 0.048 + 14. BD ( 1) C 6 - C 7 /645. BD*( 1) C 6 - H 23 0.27 1.12 0.022 + 14. BD ( 1) C 6 - C 7 /646. BD*( 1) C 7 - H 24 0.29 1.12 0.023 + 15. BD ( 2) C 6 - C 7 /173. RY*( 4) C 5 0.51 0.75 0.027 + 15. BD ( 2) C 6 - C 7 /634. BD*( 2) C 2 - C 3 5.87 0.27 0.051 + 15. BD ( 2) C 6 - C 7 /639. BD*( 2) C 4 - C 5 13.82 0.28 0.079 + 15. BD ( 2) C 6 - C 7 /644. BD*( 2) C 6 - C 7 0.28 0.28 0.011 + 16. BD ( 1) C 6 - H 23 /170. RY*( 1) C 5 0.85 2.04 0.053 + 16. BD ( 1) C 6 - H 23 /222. RY*( 1) C 7 0.97 1.98 0.056 + 16. BD ( 1) C 6 - H 23 /635. BD*( 1) C 2 - C 7 2.39 1.02 0.062 + 16. BD ( 1) C 6 - H 23 /638. BD*( 1) C 4 - C 5 2.05 1.05 0.059 + 17. BD ( 1) C 7 - H 24 / 92. RY*( 1) C 2 1.16 1.88 0.059 + 17. BD ( 1) C 7 - H 24 /196. RY*( 1) C 6 0.96 2.07 0.057 + 17. BD ( 1) C 7 - H 24 /575. RY*( 1) H 23 0.33 1.62 0.029 + 17. BD ( 1) C 7 - H 24 /580. RY*( 1) H 24 0.27 1.79 0.028 + 17. BD ( 1) C 7 - H 24 /633. BD*( 1) C 2 - C 3 2.37 1.01 0.062 + 17. BD ( 1) C 7 - H 24 /641. BD*( 1) C 5 - C 6 2.17 1.05 0.060 + 18. BD ( 1) C 8 - C 9 / 64. LP*( 1) C 1 4.26 0.67 0.070 + 18. BD ( 1) C 8 - C 9 / 67. RY*( 2) C 1 0.27 1.72 0.028 + 18. BD ( 1) C 8 - C 9 /300. RY*( 1) C 10 0.42 2.23 0.039 + 18. BD ( 1) C 8 - C 9 /301. RY*( 2) C 10 0.49 1.95 0.040 + 18. BD ( 1) C 8 - C 9 /534. RY*( 1) C 19 0.35 2.15 0.035 + 18. BD ( 1) C 8 - C 9 /630. BD*( 1) C 1 - C 2 0.77 1.23 0.039 + 18. BD ( 1) C 8 - C 9 /631. BD*( 1) C 1 - C 8 1.32 1.24 0.051 + 18. BD ( 1) C 8 - C 9 /648. BD*( 1) C 8 - C 19 0.90 1.18 0.041 + 18. BD ( 1) C 8 - C 9 /649. BD*( 1) C 9 - C 10 0.63 1.25 0.036 + 18. BD ( 1) C 8 - C 9 /653. BD*( 1) C 10 - H 26 1.32 1.08 0.048 + 18. BD ( 1) C 8 - C 9 /673. BD*( 1) C 19 - H 33 1.22 1.09 0.046 + 19. BD ( 1) C 8 - C 19 / 64. LP*( 1) C 1 0.36 0.67 0.021 + 19. BD ( 1) C 8 - C 19 / 66. RY*( 1) C 1 0.29 1.66 0.028 + 19. BD ( 1) C 8 - C 19 /508. RY*( 1) C 18 0.30 2.23 0.033 + 19. BD ( 1) C 8 - C 19 /509. RY*( 2) C 18 0.57 2.06 0.044 + 19. BD ( 1) C 8 - C 19 /630. BD*( 1) C 1 - C 2 1.62 1.23 0.057 + 19. BD ( 1) C 8 - C 19 /631. BD*( 1) C 1 - C 8 0.90 1.24 0.043 + 19. BD ( 1) C 8 - C 19 /647. BD*( 1) C 8 - C 9 0.86 1.18 0.040 + 19. BD ( 1) C 8 - C 19 /651. BD*( 1) C 9 - H 25 1.33 1.09 0.048 + 19. BD ( 1) C 8 - C 19 /671. BD*( 1) C 18 - C 19 0.64 1.25 0.036 + 19. BD ( 1) C 8 - C 19 /672. BD*( 1) C 18 - H 32 1.34 1.09 0.048 + 20. BD ( 1) C 9 - C 10 /248. RY*( 1) C 8 0.41 2.10 0.037 + 20. BD ( 1) C 9 - C 10 /249. RY*( 2) C 8 0.41 2.19 0.038 + 20. BD ( 1) C 9 - C 10 /326. RY*( 1) C 11 0.67 2.13 0.048 + 20. BD ( 1) C 9 - C 10 /327. RY*( 2) C 11 0.26 1.94 0.028 + 20. BD ( 1) C 9 - C 10 /631. BD*( 1) C 1 - C 8 1.63 1.28 0.058 + 20. BD ( 1) C 9 - C 10 /647. BD*( 1) C 8 - C 9 0.89 1.21 0.041 + 20. BD ( 1) C 9 - C 10 /651. BD*( 1) C 9 - H 25 0.31 1.13 0.023 + 20. BD ( 1) C 9 - C 10 /652. BD*( 1) C 10 - C 11 1.01 1.24 0.045 + 20. BD ( 1) C 9 - C 10 /653. BD*( 1) C 10 - H 26 0.29 1.12 0.023 + 20. BD ( 1) C 9 - C 10 /654. BD*( 1) C 11 - C 12 1.90 1.17 0.059 + 21. BD ( 2) C 9 - C 10 /333. RY*( 8) C 11 0.28 2.34 0.035 + 21. BD ( 2) C 9 - C 10 /632. BD*( 2) C 1 - C 8 2.79 0.32 0.040 + 21. BD ( 2) C 9 - C 10 /650. BD*( 2) C 9 - C 10 0.31 0.28 0.012 + 21. BD ( 2) C 9 - C 10 /656. BD*( 2) C 11 - C 18 13.94 0.29 0.080 + 22. BD ( 1) C 9 - H 25 /248. RY*( 1) C 8 0.65 1.90 0.044 + 22. BD ( 1) C 9 - H 25 /300. RY*( 1) C 10 0.68 2.07 0.048 + 22. BD ( 1) C 9 - H 25 /648. BD*( 1) C 8 - C 19 2.19 1.02 0.060 + 22. BD ( 1) C 9 - H 25 /652. BD*( 1) C 10 - C 11 2.40 1.04 0.063 + 23. BD ( 1) C 10 - C 11 /274. RY*( 1) C 9 0.44 2.25 0.040 + 23. BD ( 1) C 10 - C 11 /275. RY*( 2) C 9 0.46 1.89 0.037 + 23. BD ( 1) C 10 - C 11 /353. RY*( 2) C 12 0.67 1.88 0.045 + 23. BD ( 1) C 10 - C 11 /508. RY*( 1) C 18 0.35 2.24 0.035 + 23. BD ( 1) C 10 - C 11 /649. BD*( 1) C 9 - C 10 0.88 1.26 0.042 + 23. BD ( 1) C 10 - C 11 /651. BD*( 1) C 9 - H 25 1.35 1.10 0.049 + 23. BD ( 1) C 10 - C 11 /654. BD*( 1) C 11 - C 12 0.66 1.14 0.035 + 23. BD ( 1) C 10 - C 11 /655. BD*( 1) C 11 - C 18 0.87 1.21 0.041 + 23. BD ( 1) C 10 - C 11 /657. BD*( 1) C 12 - C 13 1.23 1.22 0.049 + 23. BD ( 1) C 10 - C 11 /672. BD*( 1) C 18 - H 32 1.42 1.10 0.050 + 24. BD ( 1) C 10 - H 26 /274. RY*( 1) C 9 0.70 2.08 0.048 + 24. BD ( 1) C 10 - H 26 /326. RY*( 1) C 11 0.82 1.93 0.051 + 24. BD ( 1) C 10 - H 26 /647. BD*( 1) C 8 - C 9 2.55 1.01 0.064 + 24. BD ( 1) C 10 - H 26 /655. BD*( 1) C 11 - C 18 2.45 1.04 0.064 + 25. BD ( 1) C 11 - C 12 /300. RY*( 1) C 10 0.56 2.20 0.045 + 25. BD ( 1) C 11 - C 12 /378. RY*( 1) C 13 0.51 2.25 0.043 + 25. BD ( 1) C 11 - C 12 /482. RY*( 1) C 17 0.51 2.25 0.043 + 25. BD ( 1) C 11 - C 12 /508. RY*( 1) C 18 0.44 2.20 0.039 + 25. BD ( 1) C 11 - C 12 /649. BD*( 1) C 9 - C 10 1.22 1.22 0.049 + 25. BD ( 1) C 11 - C 12 /652. BD*( 1) C 10 - C 11 0.57 1.17 0.033 + 25. BD ( 1) C 11 - C 12 /655. BD*( 1) C 11 - C 18 0.58 1.17 0.033 + 25. BD ( 1) C 11 - C 12 /657. BD*( 1) C 12 - C 13 0.58 1.18 0.033 + 25. BD ( 1) C 11 - C 12 /659. BD*( 1) C 12 - C 17 0.58 1.18 0.033 + 25. BD ( 1) C 11 - C 12 /660. BD*( 1) C 13 - C 14 1.24 1.20 0.049 + 25. BD ( 1) C 11 - C 12 /667. BD*( 1) C 16 - C 17 1.24 1.20 0.049 + 25. BD ( 1) C 11 - C 12 /671. BD*( 1) C 18 - C 19 1.19 1.22 0.048 + 26. BD ( 1) C 11 - C 18 /300. RY*( 1) C 10 0.26 2.24 0.031 + 26. BD ( 1) C 11 - C 18 /353. RY*( 2) C 12 0.66 1.88 0.045 + 26. BD ( 1) C 11 - C 18 /534. RY*( 1) C 19 0.36 2.16 0.035 + 26. BD ( 1) C 11 - C 18 /535. RY*( 2) C 19 0.64 2.03 0.046 + 26. BD ( 1) C 11 - C 18 /652. BD*( 1) C 10 - C 11 0.90 1.21 0.042 + 26. BD ( 1) C 11 - C 18 /653. BD*( 1) C 10 - H 26 1.44 1.10 0.050 + 26. BD ( 1) C 11 - C 18 /654. BD*( 1) C 11 - C 12 0.66 1.14 0.035 + 26. BD ( 1) C 11 - C 18 /659. BD*( 1) C 12 - C 17 1.24 1.22 0.049 + 26. BD ( 1) C 11 - C 18 /671. BD*( 1) C 18 - C 19 0.85 1.26 0.041 + 26. BD ( 1) C 11 - C 18 /673. BD*( 1) C 19 - H 33 1.32 1.10 0.048 + 27. BD ( 2) C 11 - C 18 / 65. LP*( 1) C 19 39.23 0.14 0.106 + 27. BD ( 2) C 11 - C 18 /302. RY*( 3) C 10 0.58 0.88 0.032 + 27. BD ( 2) C 11 - C 18 /539. RY*( 6) C 19 0.28 2.31 0.037 + 27. BD ( 2) C 11 - C 18 /650. BD*( 2) C 9 - C 10 5.25 0.27 0.051 + 27. BD ( 2) C 11 - C 18 /657. BD*( 1) C 12 - C 13 0.30 0.77 0.021 + 27. BD ( 2) C 11 - C 18 /658. BD*( 2) C 12 - C 13 3.78 0.27 0.041 + 27. BD ( 2) C 11 - C 18 /659. BD*( 1) C 12 - C 17 0.42 0.77 0.026 + 28. BD ( 1) C 12 - C 13 /327. RY*( 2) C 11 0.67 1.92 0.045 + 28. BD ( 1) C 12 - C 13 /404. RY*( 1) C 14 0.43 2.20 0.039 + 28. BD ( 1) C 12 - C 13 /405. RY*( 2) C 14 0.31 2.02 0.032 + 28. BD ( 1) C 12 - C 13 /482. RY*( 1) C 17 0.31 2.29 0.034 + 28. BD ( 1) C 12 - C 13 /652. BD*( 1) C 10 - C 11 1.27 1.22 0.050 + 28. BD ( 1) C 12 - C 13 /654. BD*( 1) C 11 - C 12 0.66 1.14 0.035 + 28. BD ( 1) C 12 - C 13 /659. BD*( 1) C 12 - C 17 0.98 1.22 0.044 + 28. BD ( 1) C 12 - C 13 /660. BD*( 1) C 13 - C 14 0.78 1.24 0.039 + 28. BD ( 1) C 12 - C 13 /664. BD*( 1) C 14 - H 28 1.27 1.10 0.047 + 28. BD ( 1) C 12 - C 13 /670. BD*( 1) C 17 - H 31 1.45 1.10 0.051 + 29. BD ( 2) C 12 - C 13 /406. RY*( 3) C 14 0.53 0.75 0.028 + 29. BD ( 2) C 12 - C 13 /484. RY*( 3) C 17 0.76 0.86 0.036 + 29. BD ( 2) C 12 - C 13 /652. BD*( 1) C 10 - C 11 0.58 0.77 0.029 + 29. BD ( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.45 0.77 0.026 + 29. BD ( 2) C 12 - C 13 /656. BD*( 2) C 11 - C 18 6.41 0.28 0.054 + 29. BD ( 2) C 12 - C 13 /663. BD*( 2) C 14 - C 15 9.56 0.27 0.065 + 29. BD ( 2) C 12 - C 13 /668. BD*( 2) C 16 - C 17 10.21 0.27 0.068 + 30. BD ( 1) C 12 - C 17 /327. RY*( 2) C 11 0.68 1.92 0.046 + 30. BD ( 1) C 12 - C 17 /378. RY*( 1) C 13 0.32 2.29 0.034 + 30. BD ( 1) C 12 - C 17 /456. RY*( 1) C 16 0.43 2.20 0.039 + 30. BD ( 1) C 12 - C 17 /457. RY*( 2) C 16 0.30 2.02 0.031 + 30. BD ( 1) C 12 - C 17 /654. BD*( 1) C 11 - C 12 0.67 1.14 0.035 + 30. BD ( 1) C 12 - C 17 /655. BD*( 1) C 11 - C 18 1.26 1.22 0.049 + 30. BD ( 1) C 12 - C 17 /657. BD*( 1) C 12 - C 13 0.97 1.22 0.043 + 30. BD ( 1) C 12 - C 17 /661. BD*( 1) C 13 - H 27 1.44 1.10 0.051 + 30. BD ( 1) C 12 - C 17 /667. BD*( 1) C 16 - C 17 0.78 1.25 0.040 + 30. BD ( 1) C 12 - C 17 /669. BD*( 1) C 16 - H 30 1.27 1.10 0.047 + 31. BD ( 1) C 13 - C 14 /352. RY*( 1) C 12 0.68 2.08 0.048 + 31. BD ( 1) C 13 - C 14 /355. RY*( 4) C 12 0.25 2.67 0.033 + 31. BD ( 1) C 13 - C 14 /430. RY*( 1) C 15 0.41 2.24 0.038 + 31. BD ( 1) C 13 - C 14 /431. RY*( 2) C 15 0.37 2.32 0.037 + 31. BD ( 1) C 13 - C 14 /654. BD*( 1) C 11 - C 12 1.97 1.16 0.060 + 31. BD ( 1) C 13 - C 14 /657. BD*( 1) C 12 - C 13 0.98 1.23 0.044 + 31. BD ( 1) C 13 - C 14 /661. BD*( 1) C 13 - H 27 0.28 1.11 0.022 + 31. BD ( 1) C 13 - C 14 /662. BD*( 1) C 14 - C 15 0.81 1.25 0.040 + 31. BD ( 1) C 13 - C 14 /664. BD*( 1) C 14 - H 28 0.26 1.11 0.022 + 31. BD ( 1) C 13 - C 14 /666. BD*( 1) C 15 - H 29 1.32 1.12 0.049 + 32. BD ( 1) C 13 - H 27 /352. RY*( 1) C 12 0.92 1.89 0.053 + 32. BD ( 1) C 13 - H 27 /404. RY*( 1) C 14 0.55 2.02 0.042 + 32. BD ( 1) C 13 - H 27 /659. BD*( 1) C 12 - C 17 2.49 1.04 0.064 + 32. BD ( 1) C 13 - H 27 /662. BD*( 1) C 14 - C 15 2.09 1.06 0.060 + 33. BD ( 1) C 14 - C 15 /378. RY*( 1) C 13 0.45 2.30 0.041 + 33. BD ( 1) C 14 - C 15 /379. RY*( 2) C 13 0.60 2.10 0.045 + 33. BD ( 1) C 14 - C 15 /456. RY*( 1) C 16 0.40 2.21 0.038 + 33. BD ( 1) C 14 - C 15 /457. RY*( 2) C 16 0.54 2.03 0.042 + 33. BD ( 1) C 14 - C 15 /660. BD*( 1) C 13 - C 14 0.83 1.25 0.041 + 33. BD ( 1) C 14 - C 15 /661. BD*( 1) C 13 - H 27 1.35 1.11 0.049 + 33. BD ( 1) C 14 - C 15 /664. BD*( 1) C 14 - H 28 0.26 1.11 0.021 + 33. BD ( 1) C 14 - C 15 /665. BD*( 1) C 15 - C 16 0.76 1.25 0.039 + 33. BD ( 1) C 14 - C 15 /666. BD*( 1) C 15 - H 29 0.26 1.11 0.022 + 33. BD ( 1) C 14 - C 15 /669. BD*( 1) C 16 - H 30 1.35 1.11 0.049 + 34. BD ( 2) C 14 - C 15 /458. RY*( 3) C 16 0.58 0.75 0.029 + 34. BD ( 2) C 14 - C 15 /658. BD*( 2) C 12 - C 13 10.71 0.28 0.069 + 34. BD ( 2) C 14 - C 15 /668. BD*( 2) C 16 - C 17 9.29 0.28 0.065 + 35. BD ( 1) C 14 - H 28 /378. RY*( 1) C 13 1.10 2.11 0.061 + 35. BD ( 1) C 14 - H 28 /430. RY*( 1) C 15 0.83 2.05 0.052 + 35. BD ( 1) C 14 - H 28 /595. RY*( 1) H 27 0.28 1.20 0.023 + 35. BD ( 1) C 14 - H 28 /600. RY*( 1) H 28 0.29 1.63 0.028 + 35. BD ( 1) C 14 - H 28 /605. RY*( 1) H 29 0.26 1.44 0.025 + 35. BD ( 1) C 14 - H 28 /657. BD*( 1) C 12 - C 13 2.36 1.04 0.063 + 35. BD ( 1) C 14 - H 28 /665. BD*( 1) C 15 - C 16 2.04 1.06 0.059 + 36. BD ( 1) C 15 - C 16 /404. RY*( 1) C 14 0.40 2.21 0.038 + 36. BD ( 1) C 15 - C 16 /405. RY*( 2) C 14 0.54 2.03 0.042 + 36. BD ( 1) C 15 - C 16 /482. RY*( 1) C 17 0.45 2.30 0.041 + 36. BD ( 1) C 15 - C 16 /483. RY*( 2) C 17 0.60 2.11 0.045 + 36. BD ( 1) C 15 - C 16 /662. BD*( 1) C 14 - C 15 0.76 1.25 0.039 + 36. BD ( 1) C 15 - C 16 /664. BD*( 1) C 14 - H 28 1.35 1.11 0.049 + 36. BD ( 1) C 15 - C 16 /666. BD*( 1) C 15 - H 29 0.26 1.11 0.022 + 36. BD ( 1) C 15 - C 16 /667. BD*( 1) C 16 - C 17 0.83 1.25 0.041 + 36. BD ( 1) C 15 - C 16 /669. BD*( 1) C 16 - H 30 0.26 1.11 0.021 + 36. BD ( 1) C 15 - C 16 /670. BD*( 1) C 17 - H 31 1.35 1.11 0.049 + 37. BD ( 1) C 15 - H 29 /404. RY*( 1) C 14 0.98 2.02 0.056 + 37. BD ( 1) C 15 - H 29 /456. RY*( 1) C 16 0.98 2.02 0.056 + 37. BD ( 1) C 15 - H 29 /605. RY*( 1) H 29 0.28 1.44 0.025 + 37. BD ( 1) C 15 - H 29 /660. BD*( 1) C 13 - C 14 2.08 1.07 0.060 + 37. BD ( 1) C 15 - H 29 /667. BD*( 1) C 16 - C 17 2.08 1.07 0.060 + 38. BD ( 1) C 16 - C 17 /352. RY*( 1) C 12 0.69 2.08 0.048 + 38. BD ( 1) C 16 - C 17 /430. RY*( 1) C 15 0.41 2.24 0.038 + 38. BD ( 1) C 16 - C 17 /431. RY*( 2) C 15 0.37 2.32 0.037 + 38. BD ( 1) C 16 - C 17 /654. BD*( 1) C 11 - C 12 1.97 1.16 0.060 + 38. BD ( 1) C 16 - C 17 /659. BD*( 1) C 12 - C 17 0.99 1.23 0.044 + 38. BD ( 1) C 16 - C 17 /665. BD*( 1) C 15 - C 16 0.81 1.25 0.040 + 38. BD ( 1) C 16 - C 17 /666. BD*( 1) C 15 - H 29 1.32 1.12 0.049 + 38. BD ( 1) C 16 - C 17 /669. BD*( 1) C 16 - H 30 0.26 1.11 0.022 + 38. BD ( 1) C 16 - C 17 /670. BD*( 1) C 17 - H 31 0.28 1.11 0.022 + 39. BD ( 2) C 16 - C 17 /432. RY*( 3) C 15 0.62 0.71 0.029 + 39. BD ( 2) C 16 - C 17 /658. BD*( 2) C 12 - C 13 9.41 0.28 0.065 + 39. BD ( 2) C 16 - C 17 /663. BD*( 2) C 14 - C 15 10.61 0.28 0.068 + 40. BD ( 1) C 16 - H 30 /430. RY*( 1) C 15 0.83 2.05 0.052 + 40. BD ( 1) C 16 - H 30 /482. RY*( 1) C 17 1.10 2.11 0.061 + 40. BD ( 1) C 16 - H 30 /605. RY*( 1) H 29 0.26 1.44 0.025 + 40. BD ( 1) C 16 - H 30 /610. RY*( 1) H 30 0.29 1.63 0.028 + 40. BD ( 1) C 16 - H 30 /615. RY*( 1) H 31 0.28 1.19 0.023 + 40. BD ( 1) C 16 - H 30 /659. BD*( 1) C 12 - C 17 2.36 1.04 0.063 + 40. BD ( 1) C 16 - H 30 /662. BD*( 1) C 14 - C 15 2.04 1.06 0.059 + 41. BD ( 1) C 17 - H 31 /352. RY*( 1) C 12 0.91 1.89 0.053 + 41. BD ( 1) C 17 - H 31 /456. RY*( 1) C 16 0.55 2.02 0.042 + 41. BD ( 1) C 17 - H 31 /657. BD*( 1) C 12 - C 13 2.49 1.04 0.064 + 41. BD ( 1) C 17 - H 31 /665. BD*( 1) C 15 - C 16 2.09 1.06 0.060 + 42. BD ( 1) C 18 - C 19 /248. RY*( 1) C 8 0.54 2.10 0.043 + 42. BD ( 1) C 18 - C 19 /250. RY*( 3) C 8 0.27 1.90 0.029 + 42. BD ( 1) C 18 - C 19 /326. RY*( 1) C 11 0.58 2.13 0.044 + 42. BD ( 1) C 18 - C 19 /327. RY*( 2) C 11 0.27 1.94 0.029 + 42. BD ( 1) C 18 - C 19 /631. BD*( 1) C 1 - C 8 1.48 1.28 0.055 + 42. BD ( 1) C 18 - C 19 /648. BD*( 1) C 8 - C 19 0.85 1.21 0.041 + 42. BD ( 1) C 18 - C 19 /654. BD*( 1) C 11 - C 12 1.89 1.16 0.059 + 42. BD ( 1) C 18 - C 19 /655. BD*( 1) C 11 - C 18 1.00 1.24 0.044 + 42. BD ( 1) C 18 - C 19 /672. BD*( 1) C 18 - H 32 0.29 1.12 0.023 + 42. BD ( 1) C 18 - C 19 /673. BD*( 1) C 19 - H 33 0.30 1.13 0.023 + 43. BD ( 1) C 18 - H 32 /326. RY*( 1) C 11 1.27 1.93 0.063 + 43. BD ( 1) C 18 - H 32 /328. RY*( 3) C 11 0.36 2.40 0.037 + 43. BD ( 1) C 18 - H 32 /329. RY*( 4) C 11 0.41 2.27 0.039 + 43. BD ( 1) C 18 - H 32 /534. RY*( 1) C 19 0.93 1.99 0.055 + 43. BD ( 1) C 18 - H 32 /537. RY*( 4) C 19 0.38 2.21 0.037 + 43. BD ( 1) C 18 - H 32 /625. RY*( 1) H 33 0.25 2.02 0.029 + 43. BD ( 1) C 18 - H 32 /648. BD*( 1) C 8 - C 19 2.44 1.01 0.063 + 43. BD ( 1) C 18 - H 32 /652. BD*( 1) C 10 - C 11 2.53 1.04 0.065 + 44. BD ( 1) C 19 - H 33 /248. RY*( 1) C 8 1.13 1.90 0.059 + 44. BD ( 1) C 19 - H 33 /508. RY*( 1) C 18 1.11 2.06 0.061 + 44. BD ( 1) C 19 - H 33 /647. BD*( 1) C 8 - C 9 2.32 1.01 0.061 + 44. BD ( 1) C 19 - H 33 /655. BD*( 1) C 11 - C 18 2.42 1.04 0.063 + 45. CR ( 1) C 1 / 64. LP*( 1) C 1 1.99 10.03 0.189 + 45. CR ( 1) C 1 / 92. RY*( 1) C 2 0.70 11.41 0.113 + 45. CR ( 1) C 1 /248. RY*( 1) C 8 0.70 11.42 0.113 + 45. CR ( 1) C 1 /632. BD*( 2) C 1 - C 8 0.44 10.11 0.086 + 45. CR ( 1) C 1 /633. BD*( 1) C 2 - C 3 0.33 10.54 0.075 + 45. CR ( 1) C 1 /635. BD*( 1) C 2 - C 7 0.43 10.54 0.086 + 45. CR ( 1) C 1 /647. BD*( 1) C 8 - C 9 0.34 10.54 0.076 + 45. CR ( 1) C 1 /648. BD*( 1) C 8 - C 19 0.45 10.54 0.087 + 46. CR ( 1) C 2 / 64. LP*( 1) C 1 0.45 10.03 0.090 + 46. CR ( 1) C 2 / 67. RY*( 2) C 1 0.43 11.08 0.087 + 46. CR ( 1) C 2 /119. RY*( 2) C 3 0.42 11.40 0.087 + 46. CR ( 1) C 2 /223. RY*( 2) C 7 0.43 11.43 0.089 + 46. CR ( 1) C 2 /225. RY*( 4) C 7 0.26 11.51 0.069 + 46. CR ( 1) C 2 /631. BD*( 1) C 1 - C 8 0.82 10.60 0.118 + 47. CR ( 1) C 3 / 92. RY*( 1) C 2 0.29 11.39 0.073 + 47. CR ( 1) C 3 /145. RY*( 2) C 4 0.75 11.37 0.117 + 47. CR ( 1) C 3 /561. RY*( 2) H 20 0.28 12.31 0.073 + 47. CR ( 1) C 3 /630. BD*( 1) C 1 - C 2 0.44 10.58 0.087 + 47. CR ( 1) C 3 /635. BD*( 1) C 2 - C 7 0.25 10.52 0.065 + 47. CR ( 1) C 3 /638. BD*( 1) C 4 - C 5 0.30 10.56 0.071 + 48. CR ( 1) C 4 /119. RY*( 2) C 3 0.49 11.38 0.094 + 48. CR ( 1) C 4 /171. RY*( 2) C 5 0.46 11.60 0.093 + 48. CR ( 1) C 4 /566. RY*( 2) H 21 0.28 11.78 0.073 + 48. CR ( 1) C 4 /633. BD*( 1) C 2 - C 3 0.32 10.52 0.074 + 49. CR ( 1) C 5 /145. RY*( 2) C 4 0.50 11.37 0.095 + 49. CR ( 1) C 5 /197. RY*( 2) C 6 0.43 11.56 0.089 + 49. CR ( 1) C 5 /200. RY*( 5) C 6 0.25 11.20 0.067 + 49. CR ( 1) C 5 /571. RY*( 2) H 22 0.28 11.79 0.073 + 49. CR ( 1) C 5 /636. BD*( 1) C 3 - C 4 0.28 10.58 0.069 + 49. CR ( 1) C 5 /643. BD*( 1) C 6 - C 7 0.27 10.58 0.068 + 50. CR ( 1) C 6 /171. RY*( 2) C 5 0.45 11.60 0.091 + 50. CR ( 1) C 6 /174. RY*( 5) C 5 0.33 11.44 0.078 + 50. CR ( 1) C 6 /223. RY*( 2) C 7 0.54 11.41 0.099 + 50. CR ( 1) C 6 /635. BD*( 1) C 2 - C 7 0.30 10.52 0.072 + 51. CR ( 1) C 7 / 93. RY*( 2) C 2 0.72 11.46 0.115 + 51. CR ( 1) C 7 /197. RY*( 2) C 6 0.51 11.56 0.097 + 51. CR ( 1) C 7 /199. RY*( 4) C 6 0.37 11.47 0.082 + 51. CR ( 1) C 7 /630. BD*( 1) C 1 - C 2 0.34 10.57 0.076 + 51. CR ( 1) C 7 /633. BD*( 1) C 2 - C 3 0.28 10.52 0.069 + 51. CR ( 1) C 7 /641. BD*( 1) C 5 - C 6 0.29 10.56 0.071 + 52. CR ( 1) C 8 / 64. LP*( 1) C 1 0.47 10.03 0.092 + 52. CR ( 1) C 8 / 67. RY*( 2) C 1 0.32 11.08 0.075 + 52. CR ( 1) C 8 /275. RY*( 2) C 9 0.41 11.24 0.086 + 52. CR ( 1) C 8 /535. RY*( 2) C 19 0.44 11.38 0.089 + 52. CR ( 1) C 8 /630. BD*( 1) C 1 - C 2 0.84 10.59 0.120 + 53. CR ( 1) C 9 /248. RY*( 1) C 8 0.30 11.41 0.074 + 53. CR ( 1) C 9 /250. RY*( 3) C 8 0.29 11.21 0.072 + 53. CR ( 1) C 9 /301. RY*( 2) C 10 0.84 11.30 0.123 + 53. CR ( 1) C 9 /586. RY*( 2) H 25 0.29 12.33 0.076 + 53. CR ( 1) C 9 /631. BD*( 1) C 1 - C 8 0.45 10.59 0.088 + 53. CR ( 1) C 9 /652. BD*( 1) C 10 - C 11 0.35 10.55 0.078 + 54. CR ( 1) C 10 /275. RY*( 2) C 9 0.80 11.22 0.120 + 54. CR ( 1) C 10 /327. RY*( 2) C 11 0.57 11.24 0.101 + 54. CR ( 1) C 10 /647. BD*( 1) C 8 - C 9 0.34 10.52 0.076 + 54. CR ( 1) C 10 /654. BD*( 1) C 11 - C 12 0.40 10.47 0.082 + 54. CR ( 1) C 10 /655. BD*( 1) C 11 - C 18 0.27 10.54 0.067 + 55. CR ( 1) C 11 /301. RY*( 2) C 10 0.39 11.30 0.084 + 55. CR ( 1) C 11 /352. RY*( 1) C 12 0.50 11.40 0.096 + 55. CR ( 1) C 11 /509. RY*( 2) C 18 0.40 11.41 0.086 + 55. CR ( 1) C 11 /649. BD*( 1) C 9 - C 10 0.27 10.60 0.068 + 55. CR ( 1) C 11 /657. BD*( 1) C 12 - C 13 0.28 10.55 0.070 + 55. CR ( 1) C 11 /659. BD*( 1) C 12 - C 17 0.28 10.55 0.069 + 55. CR ( 1) C 11 /671. BD*( 1) C 18 - C 19 0.27 10.60 0.067 + 56. CR ( 1) C 12 /326. RY*( 1) C 11 0.47 11.44 0.093 + 56. CR ( 1) C 12 /379. RY*( 2) C 13 0.43 11.42 0.088 + 56. CR ( 1) C 12 /483. RY*( 2) C 17 0.42 11.43 0.088 + 56. CR ( 1) C 12 /652. BD*( 1) C 10 - C 11 0.28 10.55 0.069 + 56. CR ( 1) C 12 /655. BD*( 1) C 11 - C 18 0.28 10.55 0.070 + 56. CR ( 1) C 12 /660. BD*( 1) C 13 - C 14 0.26 10.58 0.066 + 56. CR ( 1) C 12 /667. BD*( 1) C 16 - C 17 0.26 10.58 0.067 + 57. CR ( 1) C 13 /352. RY*( 1) C 12 0.27 11.39 0.070 + 57. CR ( 1) C 13 /353. RY*( 2) C 12 0.54 11.21 0.098 + 57. CR ( 1) C 13 /405. RY*( 2) C 14 0.76 11.35 0.117 + 57. CR ( 1) C 13 /596. RY*( 2) H 27 0.26 12.32 0.071 + 57. CR ( 1) C 13 /654. BD*( 1) C 11 - C 12 0.41 10.47 0.083 + 57. CR ( 1) C 13 /659. BD*( 1) C 12 - C 17 0.29 10.55 0.070 + 57. CR ( 1) C 13 /662. BD*( 1) C 14 - C 15 0.28 10.56 0.069 + 58. CR ( 1) C 14 /379. RY*( 2) C 13 0.53 11.42 0.098 + 58. CR ( 1) C 14 /431. RY*( 2) C 15 0.45 11.63 0.091 + 58. CR ( 1) C 14 /433. RY*( 4) C 15 0.34 11.42 0.079 + 58. CR ( 1) C 14 /601. RY*( 2) H 28 0.27 11.74 0.071 + 58. CR ( 1) C 14 /657. BD*( 1) C 12 - C 13 0.31 10.55 0.073 + 58. CR ( 1) C 14 /665. BD*( 1) C 15 - C 16 0.25 10.56 0.065 + 59. CR ( 1) C 15 /405. RY*( 2) C 14 0.51 11.35 0.096 + 59. CR ( 1) C 15 /457. RY*( 2) C 16 0.51 11.35 0.096 + 59. CR ( 1) C 15 /606. RY*( 2) H 29 0.28 11.79 0.073 + 59. CR ( 1) C 15 /660. BD*( 1) C 13 - C 14 0.28 10.57 0.068 + 59. CR ( 1) C 15 /667. BD*( 1) C 16 - C 17 0.28 10.57 0.068 + 60. CR ( 1) C 16 /431. RY*( 2) C 15 0.45 11.63 0.091 + 60. CR ( 1) C 16 /483. RY*( 2) C 17 0.53 11.42 0.098 + 60. CR ( 1) C 16 /611. RY*( 2) H 30 0.27 11.74 0.072 + 60. CR ( 1) C 16 /659. BD*( 1) C 12 - C 17 0.31 10.55 0.073 + 60. CR ( 1) C 16 /662. BD*( 1) C 14 - C 15 0.25 10.56 0.065 + 61. CR ( 1) C 17 /352. RY*( 1) C 12 0.27 11.39 0.070 + 61. CR ( 1) C 17 /353. RY*( 2) C 12 0.54 11.21 0.098 + 61. CR ( 1) C 17 /457. RY*( 2) C 16 0.76 11.34 0.118 + 61. CR ( 1) C 17 /654. BD*( 1) C 11 - C 12 0.41 10.47 0.083 + 61. CR ( 1) C 17 /657. BD*( 1) C 12 - C 13 0.29 10.55 0.070 + 61. CR ( 1) C 17 /665. BD*( 1) C 15 - C 16 0.28 10.56 0.069 + 62. CR ( 1) C 18 /326. RY*( 1) C 11 0.26 11.44 0.068 + 62. CR ( 1) C 18 /327. RY*( 2) C 11 0.56 11.24 0.100 + 62. CR ( 1) C 18 /535. RY*( 2) C 19 0.67 11.36 0.110 + 62. CR ( 1) C 18 /648. BD*( 1) C 8 - C 19 0.32 10.52 0.074 + 62. CR ( 1) C 18 /652. BD*( 1) C 10 - C 11 0.27 10.54 0.068 + 62. CR ( 1) C 18 /654. BD*( 1) C 11 - C 12 0.40 10.47 0.083 + 63. CR ( 1) C 19 /249. RY*( 2) C 8 0.72 11.49 0.115 + 63. CR ( 1) C 19 /509. RY*( 2) C 18 0.58 11.40 0.103 + 63. CR ( 1) C 19 /631. BD*( 1) C 1 - C 8 0.35 10.58 0.077 + 63. CR ( 1) C 19 /647. BD*( 1) C 8 - C 9 0.27 10.52 0.067 + 63. CR ( 1) C 19 /655. BD*( 1) C 11 - C 18 0.35 10.54 0.077 + 64. LP*( 1) C 1 / 66. RY*( 1) C 1 0.29 0.99 0.064 + 64. LP*( 1) C 1 /630. BD*( 1) C 1 - C 2 0.50 0.56 0.062 + 64. LP*( 1) C 1 /631. BD*( 1) C 1 - C 8 0.46 0.57 0.060 + 64. LP*( 1) C 1 /633. BD*( 1) C 2 - C 3 0.54 0.51 0.061 + 64. LP*( 1) C 1 /634. BD*( 2) C 2 - C 3 31.45 0.03 0.069 + 64. LP*( 1) C 1 /635. BD*( 1) C 2 - C 7 0.27 0.51 0.043 + 64. LP*( 1) C 1 /647. BD*( 1) C 8 - C 9 1.35 0.51 0.095 + 64. LP*( 1) C 1 /648. BD*( 1) C 8 - C 19 0.82 0.51 0.074 + 65. LP*( 1) C 19 /510. RY*( 3) C 18 0.26 0.76 0.028 + 65. LP*( 1) C 19 /514. RY*( 7) C 18 0.29 2.87 0.057 + 65. LP*( 1) C 19 /536. RY*( 3) C 19 0.92 0.78 0.053 + 65. LP*( 1) C 19 /632. BD*( 2) C 1 - C 8 7.21 0.17 0.064 + 65. LP*( 1) C 19 /650. BD*( 2) C 9 - C 10 0.33 0.13 0.011 + 65. LP*( 1) C 19 /656. BD*( 2) C 11 - C 18 24.66 0.13 0.094 + 632. BD*( 2) C 1 - C 8 /633. BD*( 1) C 2 - C 3 0.42 0.42 0.066 + 632. BD*( 2) C 1 - C 8 /635. BD*( 1) C 2 - C 7 0.27 0.43 0.053 + 634. BD*( 2) C 2 - C 3 /120. RY*( 3) C 3 1.03 0.82 0.082 + 634. BD*( 2) C 2 - C 3 /632. BD*( 2) C 1 - C 8 8.41 0.05 0.053 + 634. BD*( 2) C 2 - C 3 /644. BD*( 2) C 6 - C 7 84.81 0.01 0.072 + 639. BD*( 2) C 4 - C 5 /146. RY*( 3) C 4 0.86 0.49 0.067 + 639. BD*( 2) C 4 - C 5 /173. RY*( 4) C 5 1.23 0.47 0.079 + 644. BD*( 2) C 6 - C 7 /198. RY*( 3) C 6 0.61 0.47 0.062 + 644. BD*( 2) C 6 - C 7 /224. RY*( 3) C 7 0.30 0.63 0.050 + 650. BD*( 2) C 9 - C 10 /302. RY*( 3) C 10 0.31 0.61 0.051 + 650. BD*( 2) C 9 - C 10 /632. BD*( 2) C 1 - C 8 6.92 0.04 0.051 + 656. BD*( 2) C 11 - C 18 /510. RY*( 3) C 18 0.74 0.63 0.067 + 656. BD*( 2) C 11 - C 18 /657. BD*( 1) C 12 - C 13 0.28 0.49 0.035 + 656. BD*( 2) C 11 - C 18 /659. BD*( 1) C 12 - C 17 0.25 0.49 0.034 + 658. BD*( 2) C 12 - C 13 /380. RY*( 3) C 13 1.02 0.63 0.075 + 658. BD*( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.26 0.49 0.033 + 663. BD*( 2) C 14 - C 15 /406. RY*( 3) C 14 1.03 0.48 0.069 + 663. BD*( 2) C 14 - C 15 /432. RY*( 3) C 15 1.21 0.43 0.071 + 668. BD*( 2) C 16 - C 17 /458. RY*( 3) C 16 1.02 0.47 0.069 + 668. BD*( 2) C 16 - C 17 /484. RY*( 3) C 17 0.51 0.58 0.054 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (C19H14) + 1. BD ( 1) C 1 - C 2 0.99042 -0.70833 249(v),643(v),636(v),635(g) + 648(v),633(g),222(v),118(v) + 248(v),631(g) + 2. BD ( 1) C 1 - C 8 0.99059 -0.71228 93(v),671(v),648(g),649(v) + 635(v),647(g),534(v),274(v) + 92(v) + 3. BD ( 2) C 1 - C 8 0.70939 -0.22060 65(v),650(v),632(g),536(v) + 634(v),276(v),635(v),633(v) + 4. BD ( 1) C 2 - C 3 0.97707 -0.68354 64(v),632(v),640(v),630(g) + 646(v),635(g),631(v),636(g) + 144(v),222(v),145(v) + 5. BD ( 2) C 2 - C 3 0.78036 -0.24329 64(v),644(v),632(v),639(v) + 224(v),634(g),146(v) + 6. BD ( 1) C 2 - C 7 0.98474 -0.68595 631(v),645(v),637(v),633(g) + 630(g),643(g),66(v),196(v) + 197(v),118(v) + 7. BD ( 1) C 3 - C 4 0.99043 -0.71477 630(v),642(v),633(g),638(g) + 92(v),170(v),93(v),171(v) + 637(g),640(g) + 8. BD ( 1) C 3 - H 20 0.98969 -0.52204 635(v),638(v),92(v),144(v) + 9. BD ( 1) C 4 - C 5 0.99148 -0.70365 637(v),645(v),636(g),119(v) + 641(g),196(v),118(v),197(v) + 642(g) + 10. BD ( 2) C 4 - C 5 0.79558 -0.24750 634(v),644(v),198(v),123(v) + 639(g) + 11. BD ( 1) C 4 - H 21 0.98725 -0.52088 633(v),641(v),118(v),170(v) + 565(g),560(r),570(r) + 12. BD ( 1) C 5 - C 6 0.99151 -0.70350 646(v),640(v),643(g),223(v) + 638(g),145(v),222(v),144(v) + 642(g) + 13. BD ( 1) C 5 - H 22 0.98918 -0.51972 636(v),643(v),144(v),196(v) + 570(g) + 14. BD ( 1) C 6 - C 7 0.99182 -0.71367 630(v),642(v),635(g),641(g) + 92(v),94(v),171(v),170(v) + 646(g),645(g) + 15. BD ( 2) C 6 - C 7 0.82651 -0.25200 639(v),634(v),173(v) + 16. BD ( 1) C 6 - H 23 0.98812 -0.52063 635(v),638(v),222(v),170(v) + 17. BD ( 1) C 7 - H 24 0.98850 -0.51645 633(v),641(v),92(v),196(v) + 575(r),580(g) + 18. BD ( 1) C 8 - C 9 0.97626 -0.68141 64(v),653(v),631(g),673(v) + 648(g),630(v),649(g),301(v) + 300(v),534(v),67(v) + 19. BD ( 1) C 8 - C 19 0.98422 -0.68367 630(v),672(v),651(v),631(g) + 647(g),671(g),509(v),64(v) + 508(v),66(v) + 20. BD ( 1) C 9 - C 10 0.98984 -0.71751 654(v),631(v),652(g),647(g) + 326(v),248(v),249(v),651(g) + 653(g),327(v) + 21. BD ( 2) C 9 - C 10 0.83854 -0.25451 656(v),632(v),333(v),650(g) + 22. BD ( 1) C 9 - H 25 0.98948 -0.52124 652(v),648(v),300(v),248(v) + 23. BD ( 1) C 10 - C 11 0.98752 -0.69358 672(v),651(v),657(v),649(g) + 655(g),353(v),654(g),275(v) + 274(v),508(v) + 24. BD ( 1) C 10 - H 26 0.98714 -0.52095 647(v),655(v),326(v),274(v) + 25. BD ( 1) C 11 - C 12 0.98641 -0.65158 667(v),660(v),649(v),671(v) + 657(g),655(g),659(g),652(g) + 300(v),482(v),378(v),508(v) + 26. BD ( 1) C 11 - C 18 0.98758 -0.69340 653(v),673(v),659(v),652(g) + 671(g),353(v),654(g),535(v) + 534(v),300(v) + 27. BD ( 2) C 11 - C 18 0.78045 -0.24313 65(v),650(v),658(v),302(v) + 659(v),657(v),539(v) + 28. BD ( 1) C 12 - C 13 0.98736 -0.69606 670(v),664(v),652(v),659(g) + 660(g),327(v),654(g),404(v) + 482(v),405(v),656(v) + 29. BD ( 2) C 12 - C 13 0.81235 -0.24863 668(v),663(v),656(v),484(v) + 652(v),406(v),655(v) + 30. BD ( 1) C 12 - C 17 0.98731 -0.69632 661(v),669(v),655(v),657(g) + 667(g),327(v),654(g),456(v) + 378(v),457(v),656(v) + 31. BD ( 1) C 13 - C 14 0.99097 -0.70777 654(v),666(v),657(g),662(g) + 352(v),430(v),431(v),661(g) + 664(g),355(v) + 32. BD ( 1) C 13 - H 27 0.98899 -0.51982 659(v),662(v),352(v),404(v) + 33. BD ( 1) C 14 - C 15 0.99145 -0.70526 669(v),661(v),660(g),665(g) + 379(v),457(v),378(v),456(v) + 666(g),664(g) + 34. BD ( 2) C 14 - C 15 0.82383 -0.25176 658(v),668(v),458(v) + 35. BD ( 1) C 14 - H 28 0.98863 -0.51893 657(v),665(v),378(v),430(v) + 600(g),595(r),605(r) + 36. BD ( 1) C 15 - C 16 0.99144 -0.70530 670(v),664(v),667(g),662(g) + 483(v),405(v),482(v),404(v) + 666(g),669(g) + 37. BD ( 1) C 15 - H 29 0.98897 -0.51957 667(v),660(v),404(v),456(v) + 605(g) + 38. BD ( 1) C 16 - C 17 0.99098 -0.70788 654(v),666(v),659(g),665(g) + 352(v),430(v),431(v),670(g) + 669(g) + 39. BD ( 2) C 16 - C 17 0.83202 -0.25296 663(v),658(v),432(v) + 40. BD ( 1) C 16 - H 30 0.98863 -0.51903 659(v),662(v),482(v),430(v) + 610(g),615(r),605(r) + 41. BD ( 1) C 17 - H 31 0.98899 -0.52003 657(v),665(v),352(v),456(v) + 42. BD ( 1) C 18 - C 19 0.99125 -0.71646 654(v),631(v),655(g),648(g) + 326(v),248(v),673(g),672(g) + 327(v),250(v) + 43. BD ( 1) C 18 - H 32 0.98694 -0.51867 652(v),648(v),326(v),534(v) + 329(v),537(v),328(v),625(r) + 44. BD ( 1) C 19 - H 33 0.98821 -0.51581 655(v),647(v),248(v),508(v) + 45. CR ( 1) C 1 0.99916 -10.04174 64(g),248(v),92(v),632(g) + 648(v),635(v),647(v),633(v) + 46. CR ( 1) C 2 0.99950 -10.04051 631(v),64(v),223(v),67(v) + 119(v),225(v) + 47. CR ( 1) C 3 0.99954 -10.02654 145(v),630(v),638(v),92(v) + 561(v),635(v) + 48. CR ( 1) C 4 0.99959 -10.02465 119(v),171(v),633(v),566(v) + 49. CR ( 1) C 5 0.99960 -10.02428 145(v),197(v),571(v),636(v) + 643(v),200(v) + 50. CR ( 1) C 6 0.99960 -10.02406 223(v),171(v),174(v),635(v) + 51. CR ( 1) C 7 0.99955 -10.02431 93(v),197(v),199(v),630(v) + 641(v),633(v) + 52. CR ( 1) C 8 0.99950 -10.03950 630(v),64(v),535(v),275(v) + 67(v) + 53. CR ( 1) C 9 0.99954 -10.02611 301(v),631(v),652(v),248(v) + 250(v),586(v) + 54. CR ( 1) C 10 0.99955 -10.02297 275(v),327(v),654(v),647(v) + 655(v) + 55. CR ( 1) C 11 0.99953 -10.03007 352(v),509(v),301(v),657(v) + 659(v),649(v),671(v) + 56. CR ( 1) C 12 0.99953 -10.02961 326(v),379(v),483(v),655(v) + 652(v),667(v),660(v) + 57. CR ( 1) C 13 0.99955 -10.02076 405(v),353(v),654(v),659(v) + 662(v),352(v),596(v) + 58. CR ( 1) C 14 0.99960 -10.02205 379(v),431(v),433(v),657(v) + 601(v),665(v) + 59. CR ( 1) C 15 0.99959 -10.02139 405(v),457(v),606(v),667(v) + 660(v) + 60. CR ( 1) C 16 0.99960 -10.02210 483(v),431(v),659(v),611(v) + 662(v) + 61. CR ( 1) C 17 0.99955 -10.02088 457(v),353(v),654(v),657(v) + 665(v),352(v) + 62. CR ( 1) C 18 0.99956 -10.02222 535(v),327(v),654(v),648(v) + 652(v),326(v) + 63. CR ( 1) C 19 0.99955 -10.02390 249(v),509(v),655(v),631(v) + 647(v) + 64. LP*( 1) C 1 0.10885 -0.01236 634(v),647(v),648(v),633(v) + 630(g),631(g),66(g) + 65. LP*( 1) C 19 0.41116 -0.09830 656(v),632(v),536(g),514(v) + 510(v),650(r) + 66. RY*( 1) C 1 0.00160 0.98058 + 67. RY*( 2) C 1 0.00121 1.04335 + 68. RY*( 3) C 1 0.00051 0.81270 + 69. RY*( 4) C 1 0.00012 1.97001 + 70. RY*( 5) C 1 0.00010 2.44268 + 71. RY*( 6) C 1 0.00006 1.97481 + 72. RY*( 7) C 1 0.00005 2.38789 + 73. RY*( 8) C 1 0.00004 2.36676 + 74. RY*( 9) C 1 0.00003 2.06009 + 75. RY*( 10) C 1 0.00001 3.00678 + 76. RY*( 11) C 1 0.00001 2.93490 + 77. RY*( 12) C 1 0.00001 2.95532 + 78. RY*( 13) C 1 0.00001 2.90483 + 79. RY*( 14) C 1 0.00001 2.89861 + 80. RY*( 15) C 1 0.00000 21.18554 + 81. RY*( 16) C 1 0.00001 3.36570 + 82. RY*( 17) C 1 0.00001 3.52203 + 83. RY*( 18) C 1 0.00000 3.36836 + 84. RY*( 19) C 1 0.00000 2.60176 + 85. RY*( 20) C 1 0.00000 3.23130 + 86. RY*( 21) C 1 0.00001 3.73064 + 87. RY*( 22) C 1 0.00000 3.00799 + 88. RY*( 23) C 1 0.00000 3.51458 + 89. RY*( 24) C 1 0.00001 3.36162 + 90. RY*( 25) C 1 0.00001 3.54597 + 91. RY*( 26) C 1 0.00001 3.60603 + 92. RY*( 1) C 2 0.00348 1.36822 + 93. RY*( 2) C 2 0.00165 1.43455 + 94. RY*( 3) C 2 0.00063 1.93120 + 95. RY*( 4) C 2 0.00054 1.36372 + 96. RY*( 5) C 2 0.00046 1.64771 + 97. RY*( 6) C 2 0.00031 1.63212 + 98. RY*( 7) C 2 0.00019 2.95231 + 99. RY*( 8) C 2 0.00012 1.71042 + 100. RY*( 9) C 2 0.00010 1.85615 + 101. RY*( 10) C 2 0.00006 2.22053 + 102. RY*( 11) C 2 0.00005 2.14007 + 103. RY*( 12) C 2 0.00006 1.98668 + 104. RY*( 13) C 2 0.00004 2.58573 + 105. RY*( 14) C 2 0.00002 2.59340 + 106. RY*( 15) C 2 0.00000 2.65761 + 107. RY*( 16) C 2 0.00000 21.25142 + 108. RY*( 17) C 2 0.00000 1.50188 + 109. RY*( 18) C 2 0.00001 3.10711 + 110. RY*( 19) C 2 0.00000 1.74825 + 111. RY*( 20) C 2 0.00000 3.49159 + 112. RY*( 21) C 2 0.00000 3.53503 + 113. RY*( 22) C 2 0.00000 3.42227 + 114. RY*( 23) C 2 0.00000 3.54933 + 115. RY*( 24) C 2 0.00000 3.50629 + 116. RY*( 25) C 2 0.00000 3.91707 + 117. RY*( 26) C 2 0.00000 4.03726 + 118. RY*( 1) C 3 0.00239 1.60025 + 119. RY*( 2) C 3 0.00091 1.35602 + 120. RY*( 3) C 3 0.00067 0.83468 + 121. RY*( 4) C 3 0.00053 1.53760 + 122. RY*( 5) C 3 0.00034 1.54458 + 123. RY*( 6) C 3 0.00025 2.38135 + 124. RY*( 7) C 3 0.00015 1.76251 + 125. RY*( 8) C 3 0.00009 1.46128 + 126. RY*( 9) C 3 0.00005 2.39529 + 127. RY*( 10) C 3 0.00003 3.03560 + 128. RY*( 11) C 3 0.00001 3.00515 + 129. RY*( 12) C 3 0.00001 1.96915 + 130. RY*( 13) C 3 0.00001 2.43227 + 131. RY*( 14) C 3 0.00000 1.31267 + 132. RY*( 15) C 3 0.00000 2.63977 + 133. RY*( 16) C 3 0.00001 2.00130 + 134. RY*( 17) C 3 0.00000 2.41503 + 135. RY*( 18) C 3 0.00001 3.41051 + 136. RY*( 19) C 3 0.00000 3.07155 + 137. RY*( 20) C 3 0.00000 3.40008 + 138. RY*( 21) C 3 0.00000 3.33465 + 139. RY*( 22) C 3 0.00000 3.46074 + 140. RY*( 23) C 3 0.00000 3.51914 + 141. RY*( 24) C 3 0.00000 3.41704 + 142. RY*( 25) C 3 0.00000 21.30233 + 143. RY*( 26) C 3 0.00000 3.93376 + 144. RY*( 1) C 4 0.00252 1.48996 + 145. RY*( 2) C 4 0.00099 1.34291 + 146. RY*( 3) C 4 0.00053 0.51841 + 147. RY*( 4) C 4 0.00046 1.17797 + 148. RY*( 5) C 4 0.00025 1.72904 + 149. RY*( 6) C 4 0.00011 3.17657 + 150. RY*( 7) C 4 0.00007 1.72183 + 151. RY*( 8) C 4 0.00003 2.05055 + 152. RY*( 9) C 4 0.00003 1.74891 + 153. RY*( 10) C 4 0.00004 2.93942 + 154. RY*( 11) C 4 0.00000 21.31838 + 155. RY*( 12) C 4 0.00000 1.32422 + 156. RY*( 13) C 4 0.00000 1.54587 + 157. RY*( 14) C 4 0.00000 1.60826 + 158. RY*( 15) C 4 0.00000 3.05666 + 159. RY*( 16) C 4 0.00000 1.83937 + 160. RY*( 17) C 4 0.00001 3.06764 + 161. RY*( 18) C 4 0.00001 1.91609 + 162. RY*( 19) C 4 0.00000 2.96963 + 163. RY*( 20) C 4 0.00000 3.40678 + 164. RY*( 21) C 4 0.00000 3.63506 + 165. RY*( 22) C 4 0.00000 3.30083 + 166. RY*( 23) C 4 0.00000 3.52735 + 167. RY*( 24) C 4 0.00000 3.57713 + 168. RY*( 25) C 4 0.00000 3.77318 + 169. RY*( 26) C 4 0.00000 3.96260 + 170. RY*( 1) C 5 0.00269 1.52425 + 171. RY*( 2) C 5 0.00111 1.57639 + 172. RY*( 3) C 5 0.00038 1.17349 + 173. RY*( 4) C 5 0.00038 0.49557 + 174. RY*( 5) C 5 0.00034 1.41168 + 175. RY*( 6) C 5 0.00020 3.23051 + 176. RY*( 7) C 5 0.00009 1.78667 + 177. RY*( 8) C 5 0.00004 2.02213 + 178. RY*( 9) C 5 0.00003 3.04963 + 179. RY*( 10) C 5 0.00000 21.37464 + 180. RY*( 11) C 5 0.00001 2.88755 + 181. RY*( 12) C 5 0.00000 1.32212 + 182. RY*( 13) C 5 0.00000 2.94727 + 183. RY*( 14) C 5 0.00000 1.32147 + 184. RY*( 15) C 5 0.00000 2.96557 + 185. RY*( 16) C 5 0.00001 2.02253 + 186. RY*( 17) C 5 0.00001 1.88713 + 187. RY*( 18) C 5 0.00001 2.19752 + 188. RY*( 19) C 5 0.00000 1.58167 + 189. RY*( 20) C 5 0.00000 3.37609 + 190. RY*( 21) C 5 0.00000 3.40853 + 191. RY*( 22) C 5 0.00000 3.45682 + 192. RY*( 23) C 5 0.00000 3.48730 + 193. RY*( 24) C 5 0.00000 3.53209 + 194. RY*( 25) C 5 0.00000 3.81187 + 195. RY*( 26) C 5 0.00000 3.83184 + 196. RY*( 1) C 6 0.00258 1.55495 + 197. RY*( 2) C 6 0.00114 1.53421 + 198. RY*( 3) C 6 0.00051 0.49607 + 199. RY*( 4) C 6 0.00040 1.44375 + 200. RY*( 5) C 6 0.00034 1.17269 + 201. RY*( 6) C 6 0.00011 3.19628 + 202. RY*( 7) C 6 0.00010 1.76020 + 203. RY*( 8) C 6 0.00004 2.05702 + 204. RY*( 9) C 6 0.00001 2.17445 + 205. RY*( 10) C 6 0.00002 2.10078 + 206. RY*( 11) C 6 0.00001 3.19823 + 207. RY*( 12) C 6 0.00000 1.37761 + 208. RY*( 13) C 6 0.00000 1.48235 + 209. RY*( 14) C 6 0.00000 1.83583 + 210. RY*( 15) C 6 0.00000 2.96445 + 211. RY*( 16) C 6 0.00001 1.73772 + 212. RY*( 17) C 6 0.00000 21.21348 + 213. RY*( 18) C 6 0.00001 2.23153 + 214. RY*( 19) C 6 0.00000 3.19887 + 215. RY*( 20) C 6 0.00000 3.40777 + 216. RY*( 21) C 6 0.00000 3.38424 + 217. RY*( 22) C 6 0.00000 3.47640 + 218. RY*( 23) C 6 0.00000 3.58963 + 219. RY*( 24) C 6 0.00000 3.34763 + 220. RY*( 25) C 6 0.00000 3.71838 + 221. RY*( 26) C 6 0.00000 3.99367 + 222. RY*( 1) C 7 0.00259 1.45897 + 223. RY*( 2) C 7 0.00095 1.39028 + 224. RY*( 3) C 7 0.00056 0.66395 + 225. RY*( 4) C 7 0.00047 1.46567 + 226. RY*( 5) C 7 0.00031 1.67969 + 227. RY*( 6) C 7 0.00022 2.53098 + 228. RY*( 7) C 7 0.00012 1.55053 + 229. RY*( 8) C 7 0.00005 1.80797 + 230. RY*( 9) C 7 0.00004 2.16786 + 231. RY*( 10) C 7 0.00000 20.97866 + 232. RY*( 11) C 7 0.00001 2.28621 + 233. RY*( 12) C 7 0.00001 3.03880 + 234. RY*( 13) C 7 0.00001 1.61794 + 235. RY*( 14) C 7 0.00001 1.60779 + 236. RY*( 15) C 7 0.00000 3.09081 + 237. RY*( 16) C 7 0.00000 1.88465 + 238. RY*( 17) C 7 0.00001 3.30939 + 239. RY*( 18) C 7 0.00001 1.83974 + 240. RY*( 19) C 7 0.00000 3.22071 + 241. RY*( 20) C 7 0.00000 3.39969 + 242. RY*( 21) C 7 0.00000 3.54901 + 243. RY*( 22) C 7 0.00000 3.24751 + 244. RY*( 23) C 7 0.00000 3.52504 + 245. RY*( 24) C 7 0.00000 3.58955 + 246. RY*( 25) C 7 0.00001 3.88778 + 247. RY*( 26) C 7 0.00001 4.10038 + 248. RY*( 1) C 8 0.00321 1.38237 + 249. RY*( 2) C 8 0.00170 1.47107 + 250. RY*( 3) C 8 0.00063 1.18737 + 251. RY*( 4) C 8 0.00052 2.23964 + 252. RY*( 5) C 8 0.00040 1.52970 + 253. RY*( 6) C 8 0.00033 1.53291 + 254. RY*( 7) C 8 0.00016 2.86269 + 255. RY*( 8) C 8 0.00012 1.91433 + 256. RY*( 9) C 8 0.00010 2.04037 + 257. RY*( 10) C 8 0.00007 1.60803 + 258. RY*( 11) C 8 0.00005 1.90509 + 259. RY*( 12) C 8 0.00004 2.60425 + 260. RY*( 13) C 8 0.00003 2.26947 + 261. RY*( 14) C 8 0.00002 2.52037 + 262. RY*( 15) C 8 0.00000 3.48347 + 263. RY*( 16) C 8 0.00001 1.44260 + 264. RY*( 17) C 8 0.00000 21.20966 + 265. RY*( 18) C 8 0.00001 2.98318 + 266. RY*( 19) C 8 0.00000 1.32284 + 267. RY*( 20) C 8 0.00000 3.55663 + 268. RY*( 21) C 8 0.00000 3.61067 + 269. RY*( 22) C 8 0.00000 3.47388 + 270. RY*( 23) C 8 0.00000 3.60179 + 271. RY*( 24) C 8 0.00000 3.78806 + 272. RY*( 25) C 8 0.00000 4.01100 + 273. RY*( 26) C 8 0.00000 4.04228 + 274. RY*( 1) C 9 0.00198 1.56129 + 275. RY*( 2) C 9 0.00091 1.19962 + 276. RY*( 3) C 9 0.00056 0.75432 + 277. RY*( 4) C 9 0.00044 1.39931 + 278. RY*( 5) C 9 0.00028 2.13083 + 279. RY*( 6) C 9 0.00021 1.74472 + 280. RY*( 7) C 9 0.00013 1.88589 + 281. RY*( 8) C 9 0.00006 2.41139 + 282. RY*( 9) C 9 0.00004 1.62614 + 283. RY*( 10) C 9 0.00004 2.38606 + 284. RY*( 11) C 9 0.00001 3.13912 + 285. RY*( 12) C 9 0.00001 1.98292 + 286. RY*( 13) C 9 0.00001 1.81263 + 287. RY*( 14) C 9 0.00001 2.48214 + 288. RY*( 15) C 9 0.00000 3.08658 + 289. RY*( 16) C 9 0.00001 2.36029 + 290. RY*( 17) C 9 0.00000 21.14333 + 291. RY*( 18) C 9 0.00001 1.88862 + 292. RY*( 19) C 9 0.00000 2.92851 + 293. RY*( 20) C 9 0.00000 3.45335 + 294. RY*( 21) C 9 0.00000 3.59168 + 295. RY*( 22) C 9 0.00000 3.30100 + 296. RY*( 23) C 9 0.00000 3.54891 + 297. RY*( 24) C 9 0.00000 3.67296 + 298. RY*( 25) C 9 0.00000 3.84746 + 299. RY*( 26) C 9 0.00001 3.90340 + 300. RY*( 1) C 10 0.00204 1.54833 + 301. RY*( 2) C 10 0.00089 1.27024 + 302. RY*( 3) C 10 0.00060 0.63928 + 303. RY*( 4) C 10 0.00039 1.51903 + 304. RY*( 5) C 10 0.00023 1.70661 + 305. RY*( 6) C 10 0.00013 2.10397 + 306. RY*( 7) C 10 0.00012 2.79983 + 307. RY*( 8) C 10 0.00008 1.33767 + 308. RY*( 9) C 10 0.00004 2.54334 + 309. RY*( 10) C 10 0.00004 1.83431 + 310. RY*( 11) C 10 0.00001 2.24367 + 311. RY*( 12) C 10 0.00002 2.01611 + 312. RY*( 13) C 10 0.00000 1.64485 + 313. RY*( 14) C 10 0.00000 21.47388 + 314. RY*( 15) C 10 0.00000 3.20696 + 315. RY*( 16) C 10 0.00001 2.14882 + 316. RY*( 17) C 10 0.00001 3.10471 + 317. RY*( 18) C 10 0.00001 1.84828 + 318. RY*( 19) C 10 0.00000 3.08065 + 319. RY*( 20) C 10 0.00000 3.48699 + 320. RY*( 21) C 10 0.00000 3.73023 + 321. RY*( 22) C 10 0.00000 3.26894 + 322. RY*( 23) C 10 0.00000 3.49222 + 323. RY*( 24) C 10 0.00000 3.64184 + 324. RY*( 25) C 10 0.00000 3.86401 + 325. RY*( 26) C 10 0.00000 3.86314 + 326. RY*( 1) C 11 0.00336 1.41387 + 327. RY*( 2) C 11 0.00222 1.21927 + 328. RY*( 3) C 11 0.00063 1.87872 + 329. RY*( 4) C 11 0.00056 1.74885 + 330. RY*( 5) C 11 0.00046 2.22644 + 331. RY*( 6) C 11 0.00030 2.27379 + 332. RY*( 7) C 11 0.00023 1.80539 + 333. RY*( 8) C 11 0.00022 2.08263 + 334. RY*( 9) C 11 0.00012 2.02260 + 335. RY*( 10) C 11 0.00009 1.63101 + 336. RY*( 11) C 11 0.00008 2.72610 + 337. RY*( 12) C 11 0.00004 2.99779 + 338. RY*( 13) C 11 0.00004 1.84003 + 339. RY*( 14) C 11 0.00002 2.95180 + 340. RY*( 15) C 11 0.00002 1.72142 + 341. RY*( 16) C 11 0.00001 2.93537 + 342. RY*( 17) C 11 0.00000 21.52742 + 343. RY*( 18) C 11 0.00001 1.61080 + 344. RY*( 19) C 11 0.00001 3.35499 + 345. RY*( 20) C 11 0.00000 3.44801 + 346. RY*( 21) C 11 0.00000 3.80636 + 347. RY*( 22) C 11 0.00000 3.48240 + 348. RY*( 23) C 11 0.00000 3.70799 + 349. RY*( 24) C 11 0.00000 3.70967 + 350. RY*( 25) C 11 0.00000 3.89410 + 351. RY*( 26) C 11 0.00000 3.97992 + 352. RY*( 1) C 12 0.00339 1.37050 + 353. RY*( 2) C 12 0.00221 1.19003 + 354. RY*( 3) C 12 0.00072 0.96678 + 355. RY*( 4) C 12 0.00052 1.95818 + 356. RY*( 5) C 12 0.00039 2.56731 + 357. RY*( 6) C 12 0.00027 2.93271 + 358. RY*( 7) C 12 0.00021 1.94566 + 359. RY*( 8) C 12 0.00021 1.64661 + 360. RY*( 9) C 12 0.00013 2.02904 + 361. RY*( 10) C 12 0.00010 1.92764 + 362. RY*( 11) C 12 0.00007 2.89558 + 363. RY*( 12) C 12 0.00007 2.74530 + 364. RY*( 13) C 12 0.00002 2.09340 + 365. RY*( 14) C 12 0.00003 2.64205 + 366. RY*( 15) C 12 0.00001 1.41558 + 367. RY*( 16) C 12 0.00000 21.34690 + 368. RY*( 17) C 12 0.00001 2.91335 + 369. RY*( 18) C 12 0.00000 2.35009 + 370. RY*( 19) C 12 0.00001 2.82291 + 371. RY*( 20) C 12 0.00000 3.45623 + 372. RY*( 21) C 12 0.00000 3.64848 + 373. RY*( 22) C 12 0.00000 3.48105 + 374. RY*( 23) C 12 0.00000 3.54734 + 375. RY*( 24) C 12 0.00000 3.43451 + 376. RY*( 25) C 12 0.00000 4.13335 + 377. RY*( 26) C 12 0.00001 4.27911 + 378. RY*( 1) C 13 0.00249 1.59409 + 379. RY*( 2) C 13 0.00090 1.39504 + 380. RY*( 3) C 13 0.00068 0.65915 + 381. RY*( 4) C 13 0.00044 1.63223 + 382. RY*( 5) C 13 0.00034 1.59430 + 383. RY*( 6) C 13 0.00020 2.87352 + 384. RY*( 7) C 13 0.00013 1.88500 + 385. RY*( 8) C 13 0.00008 1.56836 + 386. RY*( 9) C 13 0.00005 1.41399 + 387. RY*( 10) C 13 0.00003 2.37876 + 388. RY*( 11) C 13 0.00002 1.81997 + 389. RY*( 12) C 13 0.00001 1.90519 + 390. RY*( 13) C 13 0.00000 1.76307 + 391. RY*( 14) C 13 0.00001 1.29208 + 392. RY*( 15) C 13 0.00001 2.92587 + 393. RY*( 16) C 13 0.00000 21.34706 + 394. RY*( 17) C 13 0.00001 3.30334 + 395. RY*( 18) C 13 0.00000 2.96320 + 396. RY*( 19) C 13 0.00000 3.47767 + 397. RY*( 20) C 13 0.00000 3.32536 + 398. RY*( 21) C 13 0.00000 3.63724 + 399. RY*( 22) C 13 0.00000 3.39772 + 400. RY*( 23) C 13 0.00000 3.34806 + 401. RY*( 24) C 13 0.00000 3.41968 + 402. RY*( 25) C 13 0.00001 3.97946 + 403. RY*( 26) C 13 0.00000 4.04892 + 404. RY*( 1) C 14 0.00258 1.50199 + 405. RY*( 2) C 14 0.00101 1.32508 + 406. RY*( 3) C 14 0.00056 0.50354 + 407. RY*( 4) C 14 0.00039 1.20923 + 408. RY*( 5) C 14 0.00026 1.74684 + 409. RY*( 6) C 14 0.00016 3.26283 + 410. RY*( 7) C 14 0.00007 1.74108 + 411. RY*( 8) C 14 0.00004 2.93636 + 412. RY*( 9) C 14 0.00002 2.02632 + 413. RY*( 10) C 14 0.00001 2.37774 + 414. RY*( 11) C 14 0.00001 2.10030 + 415. RY*( 12) C 14 0.00001 1.16846 + 416. RY*( 13) C 14 0.00002 1.83961 + 417. RY*( 14) C 14 0.00000 1.30763 + 418. RY*( 15) C 14 0.00000 2.76865 + 419. RY*( 16) C 14 0.00001 3.20718 + 420. RY*( 17) C 14 0.00000 20.92107 + 421. RY*( 18) C 14 0.00000 1.52816 + 422. RY*( 19) C 14 0.00000 3.54826 + 423. RY*( 20) C 14 0.00000 3.33829 + 424. RY*( 21) C 14 0.00000 3.73961 + 425. RY*( 22) C 14 0.00000 3.44715 + 426. RY*( 23) C 14 0.00000 3.48368 + 427. RY*( 24) C 14 0.00000 3.36035 + 428. RY*( 25) C 14 0.00000 3.86020 + 429. RY*( 26) C 14 0.00000 3.72776 + 430. RY*( 1) C 15 0.00267 1.53457 + 431. RY*( 2) C 15 0.00113 1.61262 + 432. RY*( 3) C 15 0.00063 0.45374 + 433. RY*( 4) C 15 0.00035 1.40200 + 434. RY*( 5) C 15 0.00035 1.18999 + 435. RY*( 6) C 15 0.00018 3.26073 + 436. RY*( 7) C 15 0.00008 1.78351 + 437. RY*( 8) C 15 0.00002 1.72274 + 438. RY*( 9) C 15 0.00003 2.10718 + 439. RY*( 10) C 15 0.00003 3.06813 + 440. RY*( 11) C 15 0.00000 2.03889 + 441. RY*( 12) C 15 0.00000 1.25588 + 442. RY*( 13) C 15 0.00000 2.83678 + 443. RY*( 14) C 15 0.00000 1.14498 + 444. RY*( 15) C 15 0.00000 1.82701 + 445. RY*( 16) C 15 0.00000 1.50948 + 446. RY*( 17) C 15 0.00000 21.44070 + 447. RY*( 18) C 15 0.00000 3.11822 + 448. RY*( 19) C 15 0.00000 3.44191 + 449. RY*( 20) C 15 0.00000 3.32784 + 450. RY*( 21) C 15 0.00000 3.34562 + 451. RY*( 22) C 15 0.00000 3.50026 + 452. RY*( 23) C 15 0.00000 3.36243 + 453. RY*( 24) C 15 0.00000 3.47764 + 454. RY*( 25) C 15 0.00000 4.02742 + 455. RY*( 26) C 15 0.00000 4.01434 + 456. RY*( 1) C 16 0.00258 1.50173 + 457. RY*( 2) C 16 0.00101 1.32363 + 458. RY*( 3) C 16 0.00056 0.49378 + 459. RY*( 4) C 16 0.00039 1.20762 + 460. RY*( 5) C 16 0.00026 1.74974 + 461. RY*( 6) C 16 0.00015 3.26630 + 462. RY*( 7) C 16 0.00008 1.74542 + 463. RY*( 8) C 16 0.00004 2.90504 + 464. RY*( 9) C 16 0.00002 2.14436 + 465. RY*( 10) C 16 0.00002 2.53219 + 466. RY*( 11) C 16 0.00002 1.82059 + 467. RY*( 12) C 16 0.00000 1.12880 + 468. RY*( 13) C 16 0.00000 20.99541 + 469. RY*( 14) C 16 0.00000 1.43528 + 470. RY*( 15) C 16 0.00000 2.78916 + 471. RY*( 16) C 16 0.00000 1.48780 + 472. RY*( 17) C 16 0.00000 1.98988 + 473. RY*( 18) C 16 0.00001 3.10071 + 474. RY*( 19) C 16 0.00000 3.43121 + 475. RY*( 20) C 16 0.00000 3.33847 + 476. RY*( 21) C 16 0.00000 3.70139 + 477. RY*( 22) C 16 0.00000 3.39834 + 478. RY*( 23) C 16 0.00000 3.39982 + 479. RY*( 24) C 16 0.00000 3.45152 + 480. RY*( 25) C 16 0.00000 3.91779 + 481. RY*( 26) C 16 0.00000 3.72086 + 482. RY*( 1) C 17 0.00248 1.59463 + 483. RY*( 2) C 17 0.00089 1.39977 + 484. RY*( 3) C 17 0.00061 0.60648 + 485. RY*( 4) C 17 0.00044 1.62389 + 486. RY*( 5) C 17 0.00034 1.59491 + 487. RY*( 6) C 17 0.00021 2.94213 + 488. RY*( 7) C 17 0.00013 1.86302 + 489. RY*( 8) C 17 0.00008 1.50229 + 490. RY*( 9) C 17 0.00004 1.37816 + 491. RY*( 10) C 17 0.00003 2.25960 + 492. RY*( 11) C 17 0.00001 2.89974 + 493. RY*( 12) C 17 0.00001 2.16381 + 494. RY*( 13) C 17 0.00002 2.12602 + 495. RY*( 14) C 17 0.00000 1.45545 + 496. RY*( 15) C 17 0.00000 2.62704 + 497. RY*( 16) C 17 0.00000 21.39073 + 498. RY*( 17) C 17 0.00000 1.99773 + 499. RY*( 18) C 17 0.00001 2.70886 + 500. RY*( 19) C 17 0.00000 3.50533 + 501. RY*( 20) C 17 0.00000 3.37537 + 502. RY*( 21) C 17 0.00000 3.49536 + 503. RY*( 22) C 17 0.00000 3.50330 + 504. RY*( 23) C 17 0.00000 3.48858 + 505. RY*( 24) C 17 0.00000 3.41342 + 506. RY*( 25) C 17 0.00000 4.15678 + 507. RY*( 26) C 17 0.00001 3.87560 + 508. RY*( 1) C 18 0.00231 1.54565 + 509. RY*( 2) C 18 0.00096 1.37588 + 510. RY*( 3) C 18 0.00063 0.66102 + 511. RY*( 4) C 18 0.00038 1.53140 + 512. RY*( 5) C 18 0.00031 1.40644 + 513. RY*( 6) C 18 0.00014 1.91826 + 514. RY*( 7) C 18 0.00011 2.77468 + 515. RY*( 8) C 18 0.00008 1.31454 + 516. RY*( 9) C 18 0.00004 1.72739 + 517. RY*( 10) C 18 0.00002 2.22321 + 518. RY*( 11) C 18 0.00002 1.84997 + 519. RY*( 12) C 18 0.00002 3.10067 + 520. RY*( 13) C 18 0.00000 2.87381 + 521. RY*( 14) C 18 0.00001 2.52412 + 522. RY*( 15) C 18 0.00000 3.20223 + 523. RY*( 16) C 18 0.00000 20.30363 + 524. RY*( 17) C 18 0.00000 2.09807 + 525. RY*( 18) C 18 0.00001 2.73764 + 526. RY*( 19) C 18 0.00000 3.08432 + 527. RY*( 20) C 18 0.00000 3.54562 + 528. RY*( 21) C 18 0.00000 3.60677 + 529. RY*( 22) C 18 0.00000 3.38222 + 530. RY*( 23) C 18 0.00000 3.58223 + 531. RY*( 24) C 18 0.00000 3.69907 + 532. RY*( 25) C 18 0.00000 3.92204 + 533. RY*( 26) C 18 0.00000 3.84756 + 534. RY*( 1) C 19 0.00243 1.46882 + 535. RY*( 2) C 19 0.00099 1.33844 + 536. RY*( 3) C 19 0.00054 0.68447 + 537. RY*( 4) C 19 0.00039 1.68774 + 538. RY*( 5) C 19 0.00029 1.36188 + 539. RY*( 6) C 19 0.00022 2.06584 + 540. RY*( 7) C 19 0.00014 1.84163 + 541. RY*( 8) C 19 0.00004 1.68904 + 542. RY*( 9) C 19 0.00004 2.25863 + 543. RY*( 10) C 19 0.00002 1.87365 + 544. RY*( 11) C 19 0.00001 3.66823 + 545. RY*( 12) C 19 0.00000 20.66927 + 546. RY*( 13) C 19 0.00001 2.24466 + 547. RY*( 14) C 19 0.00000 2.04758 + 548. RY*( 15) C 19 0.00000 3.26271 + 549. RY*( 16) C 19 0.00001 2.25021 + 550. RY*( 17) C 19 0.00001 3.17806 + 551. RY*( 18) C 19 0.00001 1.73574 + 552. RY*( 19) C 19 0.00000 2.98078 + 553. RY*( 20) C 19 0.00000 3.46553 + 554. RY*( 21) C 19 0.00000 3.69405 + 555. RY*( 22) C 19 0.00000 3.23594 + 556. RY*( 23) C 19 0.00000 3.54581 + 557. RY*( 24) C 19 0.00000 3.53909 + 558. RY*( 25) C 19 0.00001 3.99935 + 559. RY*( 26) C 19 0.00000 3.78743 + 560. RY*( 1) H 20 0.00050 0.64085 + 561. RY*( 2) H 20 0.00010 2.28056 + 562. RY*( 3) H 20 0.00006 2.71299 + 563. RY*( 4) H 20 0.00005 2.20865 + 564. RY*( 5) H 20 0.00001 3.07589 + 565. RY*( 1) H 21 0.00020 1.06254 + 566. RY*( 2) H 21 0.00009 1.75707 + 567. RY*( 3) H 21 0.00006 2.15337 + 568. RY*( 4) H 21 0.00004 2.74046 + 569. RY*( 5) H 21 0.00001 3.06215 + 570. RY*( 1) H 22 0.00018 0.92169 + 571. RY*( 2) H 22 0.00009 1.76860 + 572. RY*( 3) H 22 0.00004 2.65733 + 573. RY*( 4) H 22 0.00004 2.24828 + 574. RY*( 5) H 22 0.00001 3.08216 + 575. RY*( 1) H 23 0.00016 1.10218 + 576. RY*( 2) H 23 0.00010 1.60154 + 577. RY*( 3) H 23 0.00006 2.15392 + 578. RY*( 4) H 23 0.00004 2.76207 + 579. RY*( 5) H 23 0.00001 3.08813 + 580. RY*( 1) H 24 0.00022 1.27626 + 581. RY*( 2) H 24 0.00009 1.58548 + 582. RY*( 3) H 24 0.00006 2.72461 + 583. RY*( 4) H 24 0.00006 2.21081 + 584. RY*( 5) H 24 0.00001 3.03434 + 585. RY*( 1) H 25 0.00048 0.66767 + 586. RY*( 2) H 25 0.00009 2.30605 + 587. RY*( 3) H 25 0.00006 2.73435 + 588. RY*( 4) H 25 0.00005 2.24592 + 589. RY*( 5) H 25 0.00001 3.03536 + 590. RY*( 1) H 26 0.00044 0.70393 + 591. RY*( 2) H 26 0.00011 2.30497 + 592. RY*( 3) H 26 0.00006 2.78856 + 593. RY*( 4) H 26 0.00006 2.24391 + 594. RY*( 5) H 26 0.00000 3.03054 + 595. RY*( 1) H 27 0.00055 0.68115 + 596. RY*( 2) H 27 0.00010 2.29644 + 597. RY*( 3) H 27 0.00006 2.76186 + 598. RY*( 4) H 27 0.00007 2.19833 + 599. RY*( 5) H 27 0.00001 3.05975 + 600. RY*( 1) H 28 0.00018 1.11575 + 601. RY*( 2) H 28 0.00009 1.71760 + 602. RY*( 3) H 28 0.00006 2.15727 + 603. RY*( 4) H 28 0.00004 2.75022 + 604. RY*( 5) H 28 0.00001 3.07136 + 605. RY*( 1) H 29 0.00019 0.92414 + 606. RY*( 2) H 29 0.00009 1.76865 + 607. RY*( 3) H 29 0.00006 2.15872 + 608. RY*( 4) H 29 0.00004 2.75696 + 609. RY*( 5) H 29 0.00001 3.08393 + 610. RY*( 1) H 30 0.00018 1.11356 + 611. RY*( 2) H 30 0.00009 1.72042 + 612. RY*( 3) H 30 0.00006 2.15759 + 613. RY*( 4) H 30 0.00004 2.74772 + 614. RY*( 5) H 30 0.00001 3.07026 + 615. RY*( 1) H 31 0.00047 0.67530 + 616. RY*( 2) H 31 0.00011 2.30187 + 617. RY*( 3) H 31 0.00006 2.76759 + 618. RY*( 4) H 31 0.00006 2.20272 + 619. RY*( 5) H 31 0.00001 3.06038 + 620. RY*( 1) H 32 0.00024 1.48420 + 621. RY*( 2) H 32 0.00010 1.76469 + 622. RY*( 3) H 32 0.00006 2.80235 + 623. RY*( 4) H 32 0.00006 1.91228 + 624. RY*( 5) H 32 0.00000 3.07339 + 625. RY*( 1) H 33 0.00019 1.49636 + 626. RY*( 2) H 33 0.00009 1.42742 + 627. RY*( 3) H 33 0.00005 2.74405 + 628. RY*( 4) H 33 0.00005 2.20050 + 629. RY*( 5) H 33 0.00000 3.05370 + 630. BD*( 1) C 1 - C 2 0.00765 0.55042 + 631. BD*( 1) C 1 - C 8 0.00752 0.56001 + 632. BD*( 2) C 1 - C 8 0.05430 0.07021 + 633. BD*( 1) C 2 - C 3 0.01096 0.49425 + 634. BD*( 2) C 2 - C 3 0.20125 0.01702 639(v),644(v),64(v),632(v) + 120(g) + 635. BD*( 1) C 2 - C 7 0.01147 0.49626 + 636. BD*( 1) C 3 - C 4 0.00632 0.55453 + 637. BD*( 1) C 3 - H 20 0.00640 0.40888 + 638. BD*( 1) C 4 - C 5 0.00761 0.53399 + 639. BD*( 2) C 4 - C 5 0.14772 0.02502 644(v),634(v),173(g),146(g) + 640. BD*( 1) C 4 - H 21 0.00656 0.40469 + 641. BD*( 1) C 5 - C 6 0.00760 0.53402 + 642. BD*( 1) C 5 - H 22 0.00640 0.40832 + 643. BD*( 1) C 6 - C 7 0.00638 0.55454 + 644. BD*( 2) C 6 - C 7 0.11895 0.02947 639(v),634(v),198(g),224(g) + 645. BD*( 1) C 6 - H 23 0.00668 0.40595 + 646. BD*( 1) C 7 - H 24 0.00615 0.40894 + 647. BD*( 1) C 8 - C 9 0.01095 0.49350 + 648. BD*( 1) C 8 - C 19 0.01159 0.49511 + 649. BD*( 1) C 9 - C 10 0.00558 0.56728 + 650. BD*( 2) C 9 - C 10 0.11307 0.03031 656(v),632(v),302(g) + 651. BD*( 1) C 9 - H 25 0.00655 0.40831 + 652. BD*( 1) C 10 - C 11 0.01165 0.52028 + 653. BD*( 1) C 10 - H 26 0.00702 0.40331 + 654. BD*( 1) C 11 - C 12 0.01269 0.44840 + 655. BD*( 1) C 11 - C 18 0.01161 0.51978 + 656. BD*( 2) C 11 - C 18 0.16606 0.03215 650(v),658(v),65(v),510(g) + 657(v) + 657. BD*( 1) C 12 - C 13 0.01130 0.52446 + 658. BD*( 2) C 12 - C 13 0.18195 0.02791 668(v),663(v),656(v),380(g) + 659. BD*( 1) C 12 - C 17 0.01126 0.52468 + 660. BD*( 1) C 13 - C 14 0.00681 0.54890 + 661. BD*( 1) C 13 - H 27 0.00700 0.40618 + 662. BD*( 1) C 14 - C 15 0.00759 0.54062 + 663. BD*( 2) C 14 - C 15 0.16480 0.02324 668(v),658(v),432(g),406(g) + 664. BD*( 1) C 14 - H 28 0.00668 0.40707 + 665. BD*( 1) C 15 - C 16 0.00759 0.54059 + 666. BD*( 1) C 15 - H 29 0.00658 0.40811 + 667. BD*( 1) C 16 - C 17 0.00681 0.54884 + 668. BD*( 2) C 16 - C 17 0.15718 0.02456 663(v),658(v),458(g),484(g) + 669. BD*( 1) C 16 - H 30 0.00668 0.40693 + 670. BD*( 1) C 17 - H 31 0.00701 0.40587 + 671. BD*( 1) C 18 - C 19 0.00566 0.56622 + 672. BD*( 1) C 18 - H 32 0.00703 0.40642 + 673. BD*( 1) C 19 - H 33 0.00629 0.40896 + ------------------------------- + Total Lewis 60.77955 ( 96.4755%) + Valence non-Lewis 2.10490 ( 3.3411%) + Rydberg non-Lewis 0.11555 ( 0.1834%) + ------------------------------- + Total unit 1 63.00000 (100.0000%) + Charge unit 1 1.00000 + Unable to Open any file for archive entry. + 1\1\GINC-P2303\FOpt\UB3LYP\def2TZVP\C19H14(3)\ROWENJ\11-Apr-2025\0\\# + freq=noraman pop=nbo opt=(tight,maxcycle=200) b3lyp def2tzvp empirical + dispersion=gd3 int=ultrafine scf=(maxcycle=200,tight)\\Title: dol-1-pe + n-5-pen structure from SMILES\\0,3\C,2.2416618106,0.0560797257,-0.7035 + 995002\C,3.4330948737,-0.1556649369,-0.0057109173\C,3.4953047425,-1.07 + 22708728,1.0802248494\C,4.6806794177,-1.2842183555,1.7582309093\C,5.84 + 41330567,-0.6116252571,1.3822268218\C,5.8080232819,0.2816226936,0.3105 + 707649\C,4.6302204349,0.5094280776,-0.3753734808\C,0.8605999624,0.0115 + 406679,-0.5427301986\C,0.2559630964,0.1745784766,0.7361250287\C,-1.113 + 115739,0.1384875931,0.8840974607\C,-1.9699195579,-0.0435182356,-0.2155 + 742458\C,-3.4348173198,-0.0763003531,-0.046059108\C,-4.2870720802,0.47 + 64755159,-1.0115970101\C,-5.6655036237,0.4457884186,-0.8514315337\C,-6 + .2281366262,-0.1397322523,0.2777993794\C,-5.3966102031,-0.6935230937,1 + .2454809336\C,-4.0181341004,-0.6615349782,1.0859570763\C,-1.3784216749 + ,-0.1885649845,-1.4828357985\C,-0.0112991939,-0.1640116273,-1.64953970 + 57\H,2.5994226686,-1.608484502,1.3643574182\H,4.7052890837,-1.98422264 + 43,2.5844840131\H,6.7696678395,-0.7853079207,1.9155831917\H,6.70921079 + 27,0.8034890672,0.013406951\H,4.604116916,1.203999727,-1.2049181365\H, + 0.889513567,0.3449119867,1.5966573485\H,-1.5384842997,0.2884149359,1.8 + 685141003\H,-3.8636369156,0.9599819761,-1.8826002015\H,-6.3023885026,0 + .8885729331,-1.6071044192\H,-7.3031891035,-0.1641299166,0.4024010252\H + ,-5.8233557276,-1.1603291991,2.1245231729\H,-3.3853980739,-1.120801923 + 1,1.8346372004\H,-2.00988123,-0.354655515,-2.3463236221\H,0.4184354277 + ,-0.2929572271,-2.6344397673\\Version=ES64L-G16RevC.01\State=3-A\HF=-7 + 32.6509487\S2=2.054494\S2-1=0.\S2A=2.001803\RMSD=7.134e-09\RMSF=1.964e + -07\Dipole=-0.0645715,-0.071596,0.24341\Quadrupole=6.2449289,-7.194708 + 2,0.9497793,0.43751,2.1924491,-3.989116\PG=C01 [X(C19H14)]\\@ + The archive entry for this job was punched. + + + Boundary, n. In political geography, an imaginary + line between two nations, separating the imaginary + rights of one from the imaginary rights of another. + -- Ambrose Bierce + Job cpu time: 0 days 16 hours 13 minutes 53.4 seconds. + Elapsed time: 0 days 2 hours 1 minutes 47.9 seconds. + File lengths (MBytes): RWF= 496 Int= 0 D2E= 0 Chk= 44 Scr= 1 + Normal termination of Gaussian 16 at Fri Apr 11 18:00:09 2025. + Link1: Proceeding to internal job step number 2. + -------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/def2TZVP Freq + -------------------------------------------------------------------- + 1/6=200,7=10,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=2,124=31,140=1/1,2,3; + 4/5=101/1; + 5/5=2,7=200,32=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,7=10,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + -------------------------------------------- + Title: dol-1-pen-5-pen structure from SMILES + -------------------------------------------- + Charge = 0 Multiplicity = 3 + Redundant internal coordinates found in file. (old form). + C,0,2.2416618106,0.0560797257,-0.7035995002 + C,0,3.4330948737,-0.1556649369,-0.0057109173 + C,0,3.4953047425,-1.0722708728,1.0802248494 + C,0,4.6806794177,-1.2842183555,1.7582309093 + C,0,5.8441330567,-0.6116252571,1.3822268218 + C,0,5.8080232819,0.2816226936,0.3105707649 + C,0,4.6302204349,0.5094280776,-0.3753734808 + C,0,0.8605999624,0.0115406679,-0.5427301986 + C,0,0.2559630964,0.1745784766,0.7361250287 + C,0,-1.113115739,0.1384875931,0.8840974607 + C,0,-1.9699195579,-0.0435182356,-0.2155742458 + C,0,-3.4348173198,-0.0763003531,-0.046059108 + C,0,-4.2870720802,0.4764755159,-1.0115970101 + C,0,-5.6655036237,0.4457884186,-0.8514315337 + C,0,-6.2281366262,-0.1397322523,0.2777993794 + C,0,-5.3966102031,-0.6935230937,1.2454809336 + C,0,-4.0181341004,-0.6615349782,1.0859570763 + C,0,-1.3784216749,-0.1885649845,-1.4828357985 + C,0,-0.0112991939,-0.1640116273,-1.6495397057 + H,0,2.5994226686,-1.608484502,1.3643574182 + H,0,4.7052890837,-1.9842226443,2.5844840131 + H,0,6.7696678395,-0.7853079207,1.9155831917 + H,0,6.7092107927,0.8034890672,0.013406951 + H,0,4.604116916,1.203999727,-1.2049181365 + H,0,0.889513567,0.3449119867,1.5966573485 + H,0,-1.5384842997,0.2884149359,1.8685141003 + H,0,-3.8636369156,0.9599819761,-1.8826002015 + H,0,-6.3023885026,0.8885729331,-1.6071044192 + H,0,-7.3031891035,-0.1641299166,0.4024010252 + H,0,-5.8233557276,-1.1603291991,2.1245231729 + H,0,-3.3853980739,-1.1208019231,1.8346372004 + H,0,-2.00988123,-0.354655515,-2.3463236221 + H,0,0.4184354277,-0.2929572271,-2.6344397673 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3969 calculate D2E/DX2 analytically ! + ! R2 R(1,8) 1.3911 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.4224 calculate D2E/DX2 analytically ! + ! R4 R(2,7) 1.4185 calculate D2E/DX2 analytically ! + ! R5 R(3,4) 1.3819 calculate D2E/DX2 analytically ! + ! R6 R(3,20) 1.0821 calculate D2E/DX2 analytically ! + ! R7 R(4,5) 1.3955 calculate D2E/DX2 analytically ! + ! R8 R(4,21) 1.0832 calculate D2E/DX2 analytically ! + ! R9 R(5,6) 1.3956 calculate D2E/DX2 analytically ! + ! R10 R(5,22) 1.0822 calculate D2E/DX2 analytically ! + ! R11 R(6,7) 1.3819 calculate D2E/DX2 analytically ! + ! R12 R(6,23) 1.083 calculate D2E/DX2 analytically ! + ! R13 R(7,24) 1.0822 calculate D2E/DX2 analytically ! + ! R14 R(8,9) 1.424 calculate D2E/DX2 analytically ! + ! R15 R(8,19) 1.4199 calculate D2E/DX2 analytically ! + ! R16 R(9,10) 1.3775 calculate D2E/DX2 analytically ! + ! R17 R(9,25) 1.0821 calculate D2E/DX2 analytically ! + ! R18 R(10,11) 1.4059 calculate D2E/DX2 analytically ! + ! R19 R(10,26) 1.0828 calculate D2E/DX2 analytically ! + ! R20 R(11,12) 1.475 calculate D2E/DX2 analytically ! + ! R21 R(11,18) 1.406 calculate D2E/DX2 analytically ! + ! R22 R(12,13) 1.4015 calculate D2E/DX2 analytically ! + ! R23 R(12,17) 1.4015 calculate D2E/DX2 analytically ! + ! R24 R(13,14) 1.388 calculate D2E/DX2 analytically ! + ! R25 R(13,27) 1.0825 calculate D2E/DX2 analytically ! + ! R26 R(14,15) 1.3909 calculate D2E/DX2 analytically ! + ! R27 R(14,28) 1.0829 calculate D2E/DX2 analytically ! + ! R28 R(15,16) 1.3909 calculate D2E/DX2 analytically ! + ! R29 R(15,29) 1.0825 calculate D2E/DX2 analytically ! + ! R30 R(16,17) 1.388 calculate D2E/DX2 analytically ! + ! R31 R(16,30) 1.0829 calculate D2E/DX2 analytically ! + ! R32 R(17,31) 1.0825 calculate D2E/DX2 analytically ! + ! R33 R(18,19) 1.3775 calculate D2E/DX2 analytically ! + ! R34 R(18,32) 1.0826 calculate D2E/DX2 analytically ! + ! R35 R(19,33) 1.0823 calculate D2E/DX2 analytically ! + ! A1 A(2,1,8) 141.6384 calculate D2E/DX2 analytically ! + ! A2 A(1,2,3) 121.0901 calculate D2E/DX2 analytically ! + ! A3 A(1,2,7) 121.2338 calculate D2E/DX2 analytically ! + ! A4 A(3,2,7) 117.6576 calculate D2E/DX2 analytically ! + ! A5 A(2,3,4) 120.7243 calculate D2E/DX2 analytically ! + ! A6 A(2,3,20) 118.9199 calculate D2E/DX2 analytically ! + ! A7 A(4,3,20) 120.3544 calculate D2E/DX2 analytically ! + ! A8 A(3,4,5) 120.5991 calculate D2E/DX2 analytically ! + ! A9 A(3,4,21) 119.5279 calculate D2E/DX2 analytically ! + ! A10 A(5,4,21) 119.8718 calculate D2E/DX2 analytically ! + ! A11 A(4,5,6) 119.5922 calculate D2E/DX2 analytically ! + ! A12 A(4,5,22) 120.1897 calculate D2E/DX2 analytically ! + ! A13 A(6,5,22) 120.2175 calculate D2E/DX2 analytically ! + ! A14 A(5,6,7) 120.5794 calculate D2E/DX2 analytically ! + ! A15 A(5,6,23) 119.8424 calculate D2E/DX2 analytically ! + ! A16 A(7,6,23) 119.578 calculate D2E/DX2 analytically ! + ! A17 A(2,7,6) 120.8405 calculate D2E/DX2 analytically ! + ! A18 A(2,7,24) 118.706 calculate D2E/DX2 analytically ! + ! A19 A(6,7,24) 120.4531 calculate D2E/DX2 analytically ! + ! A20 A(1,8,9) 121.4492 calculate D2E/DX2 analytically ! + ! A21 A(1,8,19) 121.5636 calculate D2E/DX2 analytically ! + ! A22 A(9,8,19) 116.968 calculate D2E/DX2 analytically ! + ! A23 A(8,9,10) 121.0302 calculate D2E/DX2 analytically ! + ! A24 A(8,9,25) 118.9228 calculate D2E/DX2 analytically ! + ! A25 A(10,9,25) 120.0396 calculate D2E/DX2 analytically ! + ! A26 A(9,10,11) 121.6732 calculate D2E/DX2 analytically ! + ! A27 A(9,10,26) 118.9769 calculate D2E/DX2 analytically ! + ! A28 A(11,10,26) 119.316 calculate D2E/DX2 analytically ! + ! A29 A(10,11,12) 121.214 calculate D2E/DX2 analytically ! + ! A30 A(10,11,18) 117.5144 calculate D2E/DX2 analytically ! + ! A31 A(12,11,18) 121.2712 calculate D2E/DX2 analytically ! + ! A32 A(11,12,13) 121.0635 calculate D2E/DX2 analytically ! + ! A33 A(11,12,17) 121.0276 calculate D2E/DX2 analytically ! + ! A34 A(13,12,17) 117.9089 calculate D2E/DX2 analytically ! + ! A35 A(12,13,14) 121.0429 calculate D2E/DX2 analytically ! + ! A36 A(12,13,27) 119.5152 calculate D2E/DX2 analytically ! + ! A37 A(14,13,27) 119.419 calculate D2E/DX2 analytically ! + ! A38 A(13,14,15) 120.3116 calculate D2E/DX2 analytically ! + ! A39 A(13,14,28) 119.6357 calculate D2E/DX2 analytically ! + ! A40 A(15,14,28) 120.0504 calculate D2E/DX2 analytically ! + ! A41 A(14,15,16) 119.3821 calculate D2E/DX2 analytically ! + ! A42 A(14,15,29) 120.3088 calculate D2E/DX2 analytically ! + ! A43 A(16,15,29) 120.309 calculate D2E/DX2 analytically ! + ! A44 A(15,16,17) 120.3041 calculate D2E/DX2 analytically ! + ! A45 A(15,16,30) 120.0522 calculate D2E/DX2 analytically ! + ! A46 A(17,16,30) 119.6416 calculate D2E/DX2 analytically ! + ! A47 A(12,17,16) 121.0502 calculate D2E/DX2 analytically ! + ! A48 A(12,17,31) 119.5062 calculate D2E/DX2 analytically ! + ! A49 A(16,17,31) 119.4209 calculate D2E/DX2 analytically ! + ! A50 A(11,18,19) 121.653 calculate D2E/DX2 analytically ! + ! A51 A(11,18,32) 119.2985 calculate D2E/DX2 analytically ! + ! A52 A(19,18,32) 119.0206 calculate D2E/DX2 analytically ! + ! A53 A(8,19,18) 121.1527 calculate D2E/DX2 analytically ! + ! A54 A(8,19,33) 118.7037 calculate D2E/DX2 analytically ! + ! A55 A(18,19,33) 120.1385 calculate D2E/DX2 analytically ! + ! D1 D(8,1,2,3) 27.7381 calculate D2E/DX2 analytically ! + ! D2 D(8,1,2,7) -153.8643 calculate D2E/DX2 analytically ! + ! D3 D(2,1,8,9) 25.4003 calculate D2E/DX2 analytically ! + ! D4 D(2,1,8,19) -156.2413 calculate D2E/DX2 analytically ! + ! D5 D(1,2,3,4) 179.4551 calculate D2E/DX2 analytically ! + ! D6 D(1,2,3,20) -0.1121 calculate D2E/DX2 analytically ! + ! D7 D(7,2,3,4) 1.0021 calculate D2E/DX2 analytically ! + ! D8 D(7,2,3,20) -178.5652 calculate D2E/DX2 analytically ! + ! D9 D(1,2,7,6) -179.2098 calculate D2E/DX2 analytically ! + ! D10 D(1,2,7,24) 1.0207 calculate D2E/DX2 analytically ! + ! D11 D(3,2,7,6) -0.7591 calculate D2E/DX2 analytically ! + ! D12 D(3,2,7,24) 179.4714 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) -0.6047 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,21) 179.7961 calculate D2E/DX2 analytically ! + ! D15 D(20,3,4,5) 178.9563 calculate D2E/DX2 analytically ! + ! D16 D(20,3,4,21) -0.6429 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,6) -0.0663 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,22) -179.7797 calculate D2E/DX2 analytically ! + ! D19 D(21,4,5,6) 179.5316 calculate D2E/DX2 analytically ! + ! D20 D(21,4,5,22) -0.1819 calculate D2E/DX2 analytically ! + ! D21 D(4,5,6,7) 0.3117 calculate D2E/DX2 analytically ! + ! D22 D(4,5,6,23) -179.8137 calculate D2E/DX2 analytically ! + ! D23 D(22,5,6,7) -179.975 calculate D2E/DX2 analytically ! + ! D24 D(22,5,6,23) -0.1003 calculate D2E/DX2 analytically ! + ! D25 D(5,6,7,2) 0.1165 calculate D2E/DX2 analytically ! + ! D26 D(5,6,7,24) 179.882 calculate D2E/DX2 analytically ! + ! D27 D(23,6,7,2) -179.7585 calculate D2E/DX2 analytically ! + ! D28 D(23,6,7,24) 0.007 calculate D2E/DX2 analytically ! + ! D29 D(1,8,9,10) 179.5303 calculate D2E/DX2 analytically ! + ! D30 D(1,8,9,25) 0.5238 calculate D2E/DX2 analytically ! + ! D31 D(19,8,9,10) 1.0997 calculate D2E/DX2 analytically ! + ! D32 D(19,8,9,25) -177.9068 calculate D2E/DX2 analytically ! + ! D33 D(1,8,19,18) -179.1023 calculate D2E/DX2 analytically ! + ! D34 D(1,8,19,33) 1.7206 calculate D2E/DX2 analytically ! + ! D35 D(9,8,19,18) -0.6736 calculate D2E/DX2 analytically ! + ! D36 D(9,8,19,33) -179.8508 calculate D2E/DX2 analytically ! + ! D37 D(8,9,10,11) -0.7775 calculate D2E/DX2 analytically ! + ! D38 D(8,9,10,26) -178.6408 calculate D2E/DX2 analytically ! + ! D39 D(25,9,10,11) 178.2179 calculate D2E/DX2 analytically ! + ! D40 D(25,9,10,26) 0.3546 calculate D2E/DX2 analytically ! + ! D41 D(9,10,11,12) -179.8048 calculate D2E/DX2 analytically ! + ! D42 D(9,10,11,18) -0.0117 calculate D2E/DX2 analytically ! + ! D43 D(26,10,11,12) -1.9486 calculate D2E/DX2 analytically ! + ! D44 D(26,10,11,18) 177.8445 calculate D2E/DX2 analytically ! + ! D45 D(10,11,12,13) 143.7799 calculate D2E/DX2 analytically ! + ! D46 D(10,11,12,17) -36.226 calculate D2E/DX2 analytically ! + ! D47 D(18,11,12,13) -36.0054 calculate D2E/DX2 analytically ! + ! D48 D(18,11,12,17) 143.9887 calculate D2E/DX2 analytically ! + ! D49 D(10,11,18,19) 0.4451 calculate D2E/DX2 analytically ! + ! D50 D(10,11,18,32) 178.5051 calculate D2E/DX2 analytically ! + ! D51 D(12,11,18,19) -179.7619 calculate D2E/DX2 analytically ! + ! D52 D(12,11,18,32) -1.7019 calculate D2E/DX2 analytically ! + ! D53 D(11,12,13,14) -179.9783 calculate D2E/DX2 analytically ! + ! D54 D(11,12,13,27) -1.7303 calculate D2E/DX2 analytically ! + ! D55 D(17,12,13,14) 0.0275 calculate D2E/DX2 analytically ! + ! D56 D(17,12,13,27) 178.2754 calculate D2E/DX2 analytically ! + ! D57 D(11,12,17,16) -179.9519 calculate D2E/DX2 analytically ! + ! D58 D(11,12,17,31) -1.6948 calculate D2E/DX2 analytically ! + ! D59 D(13,12,17,16) 0.0424 calculate D2E/DX2 analytically ! + ! D60 D(13,12,17,31) 178.2994 calculate D2E/DX2 analytically ! + ! D61 D(12,13,14,15) -0.0683 calculate D2E/DX2 analytically ! + ! D62 D(12,13,14,28) 179.3908 calculate D2E/DX2 analytically ! + ! D63 D(27,13,14,15) -178.3179 calculate D2E/DX2 analytically ! + ! D64 D(27,13,14,28) 1.1412 calculate D2E/DX2 analytically ! + ! D65 D(13,14,15,16) 0.0387 calculate D2E/DX2 analytically ! + ! D66 D(13,14,15,29) -179.9659 calculate D2E/DX2 analytically ! + ! D67 D(28,14,15,16) -179.4181 calculate D2E/DX2 analytically ! + ! D68 D(28,14,15,29) 0.5773 calculate D2E/DX2 analytically ! + ! D69 D(14,15,16,17) 0.0306 calculate D2E/DX2 analytically ! + ! D70 D(14,15,16,30) -179.4316 calculate D2E/DX2 analytically ! + ! D71 D(29,15,16,17) -179.9648 calculate D2E/DX2 analytically ! + ! D72 D(29,15,16,30) 0.573 calculate D2E/DX2 analytically ! + ! D73 D(15,16,17,12) -0.0719 calculate D2E/DX2 analytically ! + ! D74 D(15,16,17,31) -178.3304 calculate D2E/DX2 analytically ! + ! D75 D(30,16,17,12) 179.3925 calculate D2E/DX2 analytically ! + ! D76 D(30,16,17,31) 1.134 calculate D2E/DX2 analytically ! + ! D77 D(11,18,19,8) -0.0878 calculate D2E/DX2 analytically ! + ! D78 D(11,18,19,33) 179.0776 calculate D2E/DX2 analytically ! + ! D79 D(32,18,19,8) -178.1531 calculate D2E/DX2 analytically ! + ! D80 D(32,18,19,33) 1.0124 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.241662 0.056080 -0.703600 + 2 6 0 3.433095 -0.155665 -0.005711 + 3 6 0 3.495305 -1.072271 1.080225 + 4 6 0 4.680679 -1.284218 1.758231 + 5 6 0 5.844133 -0.611625 1.382227 + 6 6 0 5.808023 0.281623 0.310571 + 7 6 0 4.630220 0.509428 -0.375373 + 8 6 0 0.860600 0.011541 -0.542730 + 9 6 0 0.255963 0.174578 0.736125 + 10 6 0 -1.113116 0.138488 0.884097 + 11 6 0 -1.969920 -0.043518 -0.215574 + 12 6 0 -3.434817 -0.076300 -0.046059 + 13 6 0 -4.287072 0.476476 -1.011597 + 14 6 0 -5.665504 0.445788 -0.851432 + 15 6 0 -6.228137 -0.139732 0.277799 + 16 6 0 -5.396610 -0.693523 1.245481 + 17 6 0 -4.018134 -0.661535 1.085957 + 18 6 0 -1.378422 -0.188565 -1.482836 + 19 6 0 -0.011299 -0.164012 -1.649540 + 20 1 0 2.599423 -1.608485 1.364357 + 21 1 0 4.705289 -1.984223 2.584484 + 22 1 0 6.769668 -0.785308 1.915583 + 23 1 0 6.709211 0.803489 0.013407 + 24 1 0 4.604117 1.204000 -1.204918 + 25 1 0 0.889514 0.344912 1.596657 + 26 1 0 -1.538484 0.288415 1.868514 + 27 1 0 -3.863637 0.959982 -1.882600 + 28 1 0 -6.302389 0.888573 -1.607104 + 29 1 0 -7.303189 -0.164130 0.402401 + 30 1 0 -5.823356 -1.160329 2.124523 + 31 1 0 -3.385398 -1.120802 1.834637 + 32 1 0 -2.009881 -0.354656 -2.346324 + 33 1 0 0.418435 -0.292957 -2.634440 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.396924 0.000000 + 3 C 2.454959 1.422425 0.000000 + 4 C 3.715618 2.437538 1.381929 0.000000 + 5 C 4.215958 2.819109 2.412549 1.395487 0.000000 + 6 C 3.714612 2.435475 2.788201 2.412153 1.395580 + 7 C 2.453257 1.418488 2.430755 2.787827 2.412365 + 8 C 1.391113 2.633264 3.278765 4.643966 5.378606 + 9 C 2.455575 3.279260 3.488033 4.769791 5.680071 + 10 C 3.712426 4.641801 4.768851 6.029616 7.015277 + 11 C 4.240932 5.408252 5.710175 7.047390 7.995945 + 12 C 5.715969 6.868489 7.091337 8.400941 9.403483 + 13 C 6.549501 7.811043 8.206078 9.549479 10.466885 + 14 C 7.918143 9.157592 9.484525 10.809568 11.771962 + 15 C 8.528715 9.665404 9.800961 11.068143 12.131865 + 16 C 7.918587 8.934118 8.901512 10.107601 11.241873 + 17 C 6.550002 7.547745 7.524659 8.746945 9.866842 + 18 C 3.711073 5.033257 5.577044 6.958281 7.781572 + 19 C 2.453381 3.816555 4.535727 5.906135 6.608937 + 20 H 2.678659 2.163973 1.082063 2.142875 3.394436 + 21 H 4.587351 3.416315 2.135068 1.083192 2.150909 + 22 H 5.298197 3.901351 3.391405 2.153496 1.082243 + 23 H 4.586035 3.413690 3.871146 3.393799 2.150483 + 24 H 2.673992 2.158258 3.410682 3.870057 3.395210 + 25 H 2.683824 3.047617 3.010857 4.129541 5.050663 + 26 H 4.578128 5.331653 5.273699 6.415866 7.453160 + 27 H 6.283451 7.616408 8.189164 9.554969 10.361942 + 28 H 8.631927 9.921418 10.347050 11.690778 12.598598 + 29 H 9.611239 10.744041 10.857791 12.112224 13.191376 + 30 H 8.632638 9.551394 9.377406 10.511150 11.703947 + 31 H 6.284226 7.128129 6.922107 8.068095 9.254630 + 32 H 4.576337 5.928242 6.524054 7.904116 8.697911 + 33 H 2.678456 4.002154 4.886020 6.200393 6.758206 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381895 0.000000 + 8 C 5.027730 3.806040 0.000000 + 9 C 5.569374 4.525669 1.423951 0.000000 + 10 C 6.946336 5.891500 2.438751 1.377525 0.000000 + 11 C 7.802496 6.625189 2.849895 2.430607 1.405886 + 12 C 9.256641 8.092982 4.324929 3.781086 2.510303 + 13 C 10.183175 8.940021 5.189849 4.876971 3.712397 + 14 C 11.533387 10.306921 6.547816 6.136584 4.881673 + 15 C 12.043578 10.897337 7.137670 6.507872 5.158337 + 16 C 11.285778 10.227981 6.545800 5.741483 4.378489 + 17 C 9.901724 8.848767 5.187263 4.369139 3.019920 + 18 C 7.421750 6.149589 2.436608 2.779726 2.404106 + 19 C 6.156715 4.860116 1.419878 2.424349 2.779357 + 20 H 3.870154 3.411210 3.047125 3.010945 4.131041 + 21 H 3.394224 3.871006 5.342675 5.279522 6.422698 + 22 H 2.153872 3.391469 6.449446 6.688860 8.003477 + 23 H 1.082954 2.135374 5.928130 6.523975 7.898678 + 24 H 2.144033 1.082246 3.984265 4.871735 6.179486 + 25 H 5.084266 4.231886 2.165399 1.082089 2.135621 + 26 H 7.509887 6.567861 3.412677 2.124925 1.082817 + 27 H 9.940381 8.638307 5.001320 4.944258 3.986833 + 28 H 12.276316 11.008308 7.294552 7.000892 5.804935 + 29 H 13.119109 11.977682 8.220194 7.574092 6.216158 + 30 H 11.859959 10.877262 7.291281 6.377127 5.041026 + 31 H 9.423830 8.473012 4.996256 4.017991 2.766334 + 32 H 8.281520 6.980131 3.409796 3.862076 3.388657 + 33 H 6.168540 4.846270 2.159509 3.406713 3.861593 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.475037 0.000000 + 13 C 2.504644 1.401486 0.000000 + 14 C 3.781676 2.428407 1.388045 0.000000 + 15 C 4.287783 2.812746 2.410391 1.390882 0.000000 + 16 C 3.781454 2.428512 2.773873 2.401536 1.390873 + 17 C 2.504219 1.401506 2.401485 2.773710 2.410292 + 18 C 1.406009 2.511114 3.020694 4.379514 5.159647 + 19 C 2.430426 3.781444 4.370289 5.742722 6.508786 + 20 H 5.081751 6.383488 7.577336 8.799930 9.014635 + 21 H 7.494336 8.764774 9.992467 11.192132 11.325314 + 22 H 9.026210 10.415481 11.507040 12.798651 13.116479 + 23 H 8.723368 10.182282 11.048792 12.410054 12.974380 + 24 H 6.764101 8.222322 8.922999 10.303637 11.015525 + 25 H 3.407553 4.644973 5.798046 6.997969 7.255013 + 26 H 2.154006 2.719317 3.985617 4.945216 4.970566 + 27 H 2.715171 2.151895 1.082461 2.138791 3.386378 + 28 H 4.644937 3.404527 2.141484 1.082923 2.148438 + 29 H 5.370308 3.895270 3.392157 2.150839 1.082524 + 30 H 4.644598 3.404653 3.856753 3.385386 2.148454 + 31 H 2.714311 2.151847 3.386054 3.855911 3.386356 + 32 H 2.153717 2.720136 2.767286 4.029763 4.972514 + 33 H 3.408426 4.646957 5.036611 6.382725 7.258205 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.388044 0.000000 + 18 C 4.883087 3.713553 0.000000 + 19 C 6.137027 4.877007 1.377468 0.000000 + 20 H 8.049089 6.690761 5.093714 4.240984 0.000000 + 21 H 10.271670 8.949480 7.535185 6.594417 2.462633 + 22 H 12.185064 10.820364 8.848543 7.686197 4.286305 + 23 H 12.260096 10.879917 8.284486 6.990472 4.953084 + 24 H 10.469938 9.114359 6.148759 4.834378 4.304654 + 25 H 6.380989 5.035748 3.861529 3.407090 2.606436 + 26 H 4.029579 2.768296 3.388905 3.861824 4.579812 + 27 H 3.856031 3.386077 2.766815 4.019724 7.675343 + 28 H 3.385366 3.856583 5.041936 6.378679 9.711185 + 29 H 2.150833 3.392086 6.217522 7.575099 10.053519 + 30 H 1.082929 2.141551 5.806445 7.001157 8.468878 + 31 H 2.138842 1.082498 3.987812 4.943630 6.023045 + 32 H 4.948315 3.988459 1.082561 2.125131 6.048713 + 33 H 7.002071 5.801754 2.136770 1.082279 4.741065 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.479210 0.000000 + 23 H 4.289228 2.479154 0.000000 + 24 H 4.953238 4.287713 2.464984 0.000000 + 25 H 4.578298 5.996276 6.048624 4.731293 0.000000 + 26 H 6.682978 8.377380 8.469427 6.929346 2.443823 + 27 H 10.101964 11.425384 10.742646 8.498332 5.922498 + 28 H 12.123998 13.641476 13.112399 10.918476 7.891965 + 29 H 12.340088 14.167600 14.051155 12.092940 8.294923 + 30 H 10.570843 12.600339 12.859962 11.198545 6.899783 + 31 H 8.171107 10.160929 10.436518 8.858665 4.525464 + 32 H 8.488926 9.768817 9.106711 6.890369 4.943985 + 33 H 6.962374 7.828363 6.912824 4.669512 4.304762 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 4.464101 0.000000 + 28 H 5.927470 2.455302 0.000000 + 29 H 5.965409 4.279647 2.479495 0.000000 + 30 H 4.530400 4.938953 4.283984 2.479521 0.000000 + 31 H 2.323388 4.286750 4.938826 4.279674 2.455450 + 32 H 4.289593 2.319423 4.529645 5.967487 5.931287 + 33 H 4.944100 4.524518 6.900790 8.298342 7.896836 + 31 32 33 + 31 H 0.000000 + 32 H 4.467601 0.000000 + 33 H 5.926814 2.446127 0.000000 + Stoichiometry C19H14(3) + Framework group C1[X(C19H14)] + Deg. of freedom 93 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.311759 -1.007264 0.083145 + 2 6 0 3.549905 -0.362281 0.034290 + 3 6 0 3.703394 0.969858 0.508780 + 4 6 0 4.934240 1.596764 0.467133 + 5 6 0 6.054606 0.929879 -0.030290 + 6 6 0 5.928637 -0.382484 -0.487978 + 7 6 0 4.704452 -1.022896 -0.458373 + 8 6 0 0.945195 -0.747461 0.068943 + 9 6 0 0.419065 0.430152 -0.534423 + 10 6 0 -0.936569 0.674127 -0.551988 + 11 6 0 -1.856662 -0.230118 0.006839 + 12 6 0 -3.306607 0.039321 -0.021362 + 13 6 0 -4.231725 -0.998625 -0.197392 + 14 6 0 -5.596050 -0.744533 -0.224309 + 15 6 0 -6.071353 0.554002 -0.074491 + 16 6 0 -5.166755 1.595717 0.101746 + 17 6 0 -3.802377 1.341763 0.127219 + 18 6 0 -1.343346 -1.402347 0.589289 + 19 6 0 0.009431 -1.659614 0.624259 + 20 1 0 2.840798 1.484775 0.910836 + 21 1 0 5.028417 2.612802 0.830593 + 22 1 0 7.016098 1.425957 -0.056541 + 23 1 0 6.796053 -0.904877 -0.872015 + 24 1 0 4.608710 -2.039993 -0.815588 + 25 1 0 1.101540 1.130447 -0.997814 + 26 1 0 -1.302200 1.569289 -1.039319 + 27 1 0 -3.876409 -2.010720 -0.342774 + 28 1 0 -6.290281 -1.562500 -0.371603 + 29 1 0 -7.135412 0.752042 -0.094939 + 30 1 0 -5.525274 2.609665 0.228667 + 31 1 0 -3.112324 2.159286 0.292405 + 32 1 0 -2.024027 -2.107036 1.049751 + 33 1 0 0.378871 -2.562909 1.092125 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6168453 0.1300684 0.1225107 + Standard basis: def2TZVP (5D, 7F) + There are 768 symmetry adapted cartesian basis functions of A symmetry. + There are 673 symmetry adapted basis functions of A symmetry. + 673 basis functions, 1081 primitive gaussians, 768 cartesian basis functions + 65 alpha electrons 63 beta electrons + nuclear repulsion energy 1154.6890452692 Hartrees. + NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1154.6633913343 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 673 RedAO= T EigKep= 6.90D-06 NBF= 673 + NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 + Initial guess from the checkpoint file: "dol-1-pen-5-pen-trip.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(UB3LYP) = -732.650948670 A.U. after 1 cycles + NFock= 1 Conv=0.69D-08 -V/T= 2.0052 + = 0.0000 = 0.0000 = 1.0000 = 2.0545 S= 1.0181 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0545, after 2.0018 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 673 + NBasis= 673 NAE= 65 NBE= 63 NFC= 0 NFV= 0 + NROrb= 673 NOA= 65 NOB= 63 NVA= 608 NVB= 610 + + **** Warning!!: The largest alpha MO coefficient is 0.64826964D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.67368874D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 6 by ecpmxn. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 34 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111111111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + CalDSu exits because no D1Ps are significant. + There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 99 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 1.41D+03 2.22D+01. + AX will form 99 AO Fock derivatives at one time. + 99 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D+02 1.73D+00. + 99 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.45D+00 2.41D-01. + 99 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 2.24D-02 1.48D-02. + 99 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 1.60D-04 7.66D-04. + 99 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 9.60D-07 7.19D-05. + 92 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 5.25D-09 4.27D-06. + 36 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.24D-11 2.63D-07. + 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-13 1.80D-08. + 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 6.73D-14 1.58D-08. + 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 1.02D-13 2.16D-08. + 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 4.67D-14 1.67D-08. + 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 7.09D-14 1.61D-08. + 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 6.05D-14 1.88D-08. + 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 5.33D-14 1.53D-08. + 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 2.92D-14 1.56D-08. + 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 2.38D-14 1.12D-08. + 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 3.24D-14 1.08D-08. + 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 3.14D-14 1.26D-08. + 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 2.21D-14 1.23D-08. + 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 2.76D-14 1.24D-08. + 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 2.09D-14 8.63D-09. + 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 2.14D-14 1.37D-08. + 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 3.05D-14 1.09D-08. + 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-14 7.23D-09. + 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 2.23D-14 1.01D-08. + 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 1.56D-14 8.85D-09. + 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 3.07D-14 1.02D-08. + 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 2.90D-14 1.08D-08. + 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 1.93D-14 1.20D-08. + 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 2.62D-14 1.05D-08. + 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 2.22D-14 8.74D-09. + 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 2.37D-14 8.64D-09. + 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 1.40D-14 7.52D-09. + 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 1.50D-14 6.86D-09. + 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 2.10D-14 8.76D-09. + 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 2.00D-14 7.42D-09. + 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 2.13D-14 8.02D-09. + 2 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 9.69D-15 6.39D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 + Solved reduced A of dimension 814 with 102 vectors. + Isotropic polarizability for W= 0.000000 264.92 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 3-A. + Alpha occ. eigenvalues -- -10.20117 -10.19767 -10.19681 -10.19314 -10.19047 + Alpha occ. eigenvalues -- -10.18544 -10.18523 -10.18350 -10.18329 -10.18221 + Alpha occ. eigenvalues -- -10.18057 -10.18029 -10.17979 -10.17950 -10.17937 + Alpha occ. eigenvalues -- -10.17929 -10.17886 -10.17869 -10.17816 -0.88148 + Alpha occ. eigenvalues -- -0.87040 -0.85749 -0.80794 -0.77532 -0.76038 + Alpha occ. eigenvalues -- -0.75706 -0.75127 -0.73837 -0.67976 -0.63230 + Alpha occ. eigenvalues -- -0.62764 -0.61347 -0.59900 -0.59419 -0.56838 + Alpha occ. eigenvalues -- -0.53905 -0.52450 -0.49332 -0.48117 -0.47921 + Alpha occ. eigenvalues -- -0.46426 -0.44884 -0.44790 -0.44767 -0.43353 + Alpha occ. eigenvalues -- -0.43096 -0.43057 -0.42506 -0.39490 -0.39026 + Alpha occ. eigenvalues -- -0.38794 -0.37327 -0.36643 -0.36224 -0.35375 + Alpha occ. eigenvalues -- -0.34988 -0.34310 -0.31637 -0.29059 -0.27138 + Alpha occ. eigenvalues -- -0.26989 -0.26320 -0.25601 -0.21841 -0.17761 + Alpha virt. eigenvalues -- -0.03878 -0.02380 -0.01991 -0.01613 -0.00453 + Alpha virt. eigenvalues -- 0.03306 0.04548 0.04783 0.05861 0.06325 + Alpha virt. eigenvalues -- 0.07414 0.08289 0.08524 0.08994 0.10391 + Alpha virt. eigenvalues -- 0.10621 0.10767 0.11263 0.11752 0.12772 + Alpha virt. eigenvalues -- 0.12997 0.13526 0.13782 0.14797 0.15135 + Alpha virt. eigenvalues -- 0.16120 0.16753 0.18556 0.18850 0.19142 + Alpha virt. eigenvalues -- 0.19853 0.20147 0.20794 0.21137 0.21313 + Alpha virt. eigenvalues -- 0.21629 0.22302 0.22588 0.22965 0.23027 + Alpha virt. eigenvalues -- 0.23540 0.23651 0.23898 0.25180 0.25703 + Alpha virt. eigenvalues -- 0.25759 0.26352 0.27064 0.27144 0.27807 + Alpha virt. eigenvalues -- 0.28284 0.28641 0.29274 0.29957 0.30707 + Alpha virt. eigenvalues -- 0.31160 0.31737 0.32342 0.33136 0.33432 + Alpha virt. eigenvalues -- 0.33603 0.33829 0.34236 0.34639 0.34858 + Alpha virt. eigenvalues -- 0.35651 0.36411 0.37011 0.37086 0.37432 + Alpha virt. eigenvalues -- 0.37924 0.38018 0.38497 0.39187 0.40061 + Alpha virt. eigenvalues -- 0.40160 0.41163 0.41345 0.41435 0.41694 + Alpha virt. eigenvalues -- 0.42360 0.42922 0.43058 0.43438 0.44062 + Alpha virt. eigenvalues -- 0.44162 0.45053 0.45506 0.46095 0.46701 + Alpha virt. eigenvalues -- 0.47241 0.47747 0.48349 0.48535 0.48909 + Alpha virt. eigenvalues -- 0.48972 0.49435 0.50326 0.50705 0.51588 + Alpha virt. eigenvalues -- 0.51766 0.53531 0.54579 0.54967 0.56325 + Alpha virt. eigenvalues -- 0.57294 0.57789 0.59574 0.60530 0.60907 + Alpha virt. eigenvalues -- 0.61430 0.62136 0.63234 0.64051 0.64178 + Alpha virt. eigenvalues -- 0.64899 0.65576 0.66505 0.66943 0.67487 + Alpha virt. eigenvalues -- 0.68239 0.68368 0.68947 0.69971 0.70120 + Alpha virt. eigenvalues -- 0.70526 0.70863 0.72314 0.72586 0.73115 + Alpha virt. eigenvalues -- 0.73358 0.73821 0.74661 0.74889 0.76046 + Alpha virt. eigenvalues -- 0.76420 0.77132 0.77679 0.78611 0.79279 + Alpha virt. eigenvalues -- 0.80338 0.81445 0.82013 0.82570 0.83209 + Alpha virt. eigenvalues -- 0.84227 0.85694 0.86109 0.86747 0.87015 + Alpha virt. eigenvalues -- 0.88258 0.88382 0.89094 0.89513 0.89905 + Alpha virt. eigenvalues -- 0.90574 0.91491 0.92263 0.93704 0.94638 + Alpha virt. eigenvalues -- 0.94988 0.96458 0.97541 0.98890 0.99632 + Alpha virt. eigenvalues -- 1.00038 1.00563 1.01007 1.01748 1.02286 + Alpha virt. eigenvalues -- 1.03832 1.04884 1.05888 1.06771 1.07894 + Alpha virt. eigenvalues -- 1.08372 1.08887 1.10610 1.12709 1.14710 + Alpha virt. eigenvalues -- 1.15526 1.16552 1.17342 1.18047 1.18881 + Alpha virt. eigenvalues -- 1.19601 1.19892 1.20981 1.21229 1.21648 + Alpha virt. eigenvalues -- 1.22138 1.22502 1.23144 1.23488 1.24674 + Alpha virt. eigenvalues -- 1.25737 1.26184 1.26638 1.27587 1.28644 + Alpha virt. eigenvalues -- 1.28784 1.30065 1.30710 1.31264 1.32455 + Alpha virt. eigenvalues -- 1.33139 1.33523 1.35354 1.35874 1.37207 + Alpha virt. eigenvalues -- 1.38408 1.39298 1.39660 1.41207 1.41665 + Alpha virt. eigenvalues -- 1.42029 1.44036 1.44314 1.45246 1.46114 + Alpha virt. eigenvalues -- 1.46693 1.47466 1.48394 1.48755 1.49324 + Alpha virt. eigenvalues -- 1.50273 1.50508 1.52235 1.53194 1.53783 + Alpha virt. eigenvalues -- 1.54842 1.55195 1.56187 1.57028 1.57312 + Alpha virt. eigenvalues -- 1.58127 1.59201 1.59752 1.61159 1.61293 + Alpha virt. eigenvalues -- 1.62545 1.63239 1.64459 1.64975 1.65186 + Alpha virt. eigenvalues -- 1.66427 1.66938 1.67577 1.68388 1.68676 + Alpha virt. eigenvalues -- 1.69513 1.70195 1.70490 1.71001 1.71561 + Alpha virt. eigenvalues -- 1.72984 1.73616 1.74431 1.75320 1.76976 + Alpha virt. eigenvalues -- 1.77520 1.79719 1.83163 1.83940 1.84867 + Alpha virt. eigenvalues -- 1.85981 1.86742 1.87514 1.87723 1.89285 + Alpha virt. eigenvalues -- 1.90727 1.91257 1.91945 1.93028 1.93853 + Alpha virt. eigenvalues -- 1.97707 1.99507 2.01511 2.02112 2.02509 + Alpha virt. eigenvalues -- 2.03495 2.03878 2.04587 2.06219 2.06793 + Alpha virt. eigenvalues -- 2.07300 2.08235 2.08415 2.10849 2.11497 + Alpha virt. eigenvalues -- 2.13254 2.13787 2.15194 2.16558 2.16891 + Alpha virt. eigenvalues -- 2.17018 2.18679 2.18927 2.20659 2.22026 + Alpha virt. eigenvalues -- 2.22214 2.22902 2.23406 2.24014 2.25435 + Alpha virt. eigenvalues -- 2.26637 2.29277 2.30817 2.32235 2.34163 + Alpha virt. eigenvalues -- 2.35982 2.37986 2.39731 2.40095 2.44446 + Alpha virt. eigenvalues -- 2.44861 2.46139 2.46334 2.46868 2.48546 + Alpha virt. eigenvalues -- 2.48937 2.51107 2.53116 2.53981 2.54743 + Alpha virt. eigenvalues -- 2.55186 2.57028 2.57673 2.58061 2.59212 + Alpha virt. eigenvalues -- 2.59871 2.60248 2.60866 2.61659 2.62819 + Alpha virt. eigenvalues -- 2.63059 2.63710 2.64476 2.65293 2.65451 + Alpha virt. eigenvalues -- 2.66053 2.66245 2.67136 2.67328 2.67639 + Alpha virt. eigenvalues -- 2.68125 2.68953 2.69755 2.70406 2.70812 + Alpha virt. eigenvalues -- 2.71610 2.72476 2.73466 2.73740 2.74133 + Alpha virt. eigenvalues -- 2.74635 2.75892 2.76892 2.77348 2.77429 + Alpha virt. eigenvalues -- 2.78161 2.78437 2.79193 2.80541 2.81187 + Alpha virt. eigenvalues -- 2.81527 2.81934 2.82500 2.82969 2.83265 + Alpha virt. eigenvalues -- 2.83528 2.83874 2.84804 2.84926 2.85637 + Alpha virt. eigenvalues -- 2.86910 2.86975 2.88400 2.88960 2.90250 + Alpha virt. eigenvalues -- 2.90468 2.91837 2.92502 2.94841 2.95055 + Alpha virt. eigenvalues -- 2.96118 2.97097 2.98319 2.99056 3.01217 + Alpha virt. eigenvalues -- 3.02876 3.03062 3.03802 3.04797 3.05693 + Alpha virt. eigenvalues -- 3.05796 3.06464 3.08005 3.09261 3.09505 + Alpha virt. eigenvalues -- 3.10901 3.11707 3.12017 3.12730 3.12834 + Alpha virt. eigenvalues -- 3.13072 3.13646 3.14024 3.14272 3.14586 + Alpha virt. eigenvalues -- 3.15618 3.16137 3.16598 3.17244 3.18004 + Alpha virt. eigenvalues -- 3.18124 3.19283 3.19394 3.21047 3.21435 + Alpha virt. eigenvalues -- 3.22212 3.23091 3.24227 3.25076 3.25835 + Alpha virt. eigenvalues -- 3.26219 3.27067 3.27203 3.28022 3.28650 + Alpha virt. eigenvalues -- 3.29216 3.30859 3.31408 3.31658 3.32370 + Alpha virt. eigenvalues -- 3.33578 3.34412 3.35530 3.36131 3.36357 + Alpha virt. eigenvalues -- 3.36857 3.37479 3.38474 3.38854 3.39841 + Alpha virt. eigenvalues -- 3.40601 3.41053 3.41501 3.42445 3.42781 + Alpha virt. eigenvalues -- 3.43089 3.43788 3.44644 3.45198 3.45913 + Alpha virt. eigenvalues -- 3.46096 3.47203 3.47646 3.48383 3.49369 + Alpha virt. eigenvalues -- 3.49899 3.50575 3.51964 3.52265 3.52745 + Alpha virt. eigenvalues -- 3.53330 3.54257 3.54913 3.55424 3.55748 + Alpha virt. eigenvalues -- 3.57714 3.59204 3.60062 3.60260 3.62210 + Alpha virt. eigenvalues -- 3.63473 3.64999 3.66465 3.67605 3.68971 + Alpha virt. eigenvalues -- 3.70049 3.73188 3.74644 3.75248 3.76866 + Alpha virt. eigenvalues -- 3.78271 3.79698 3.81046 3.81925 3.83932 + Alpha virt. eigenvalues -- 3.85410 3.86893 3.89557 3.91125 3.93553 + Alpha virt. eigenvalues -- 3.93905 3.95544 3.96043 3.96443 3.97709 + Alpha virt. eigenvalues -- 3.98898 3.99858 4.01837 4.01952 4.03159 + Alpha virt. eigenvalues -- 4.04568 4.06048 4.07669 4.09375 4.10651 + Alpha virt. eigenvalues -- 4.12616 4.13317 4.13444 4.15247 4.16743 + Alpha virt. eigenvalues -- 4.17362 4.18767 4.19129 4.20148 4.20660 + Alpha virt. eigenvalues -- 4.21704 4.22459 4.22829 4.23179 4.23868 + Alpha virt. eigenvalues -- 4.24246 4.24578 4.25202 4.25925 4.27000 + Alpha virt. eigenvalues -- 4.27731 4.29432 4.30858 4.31574 4.32820 + Alpha virt. eigenvalues -- 4.34095 4.36885 4.40977 4.42608 4.44625 + Alpha virt. eigenvalues -- 4.47014 4.52878 4.55188 4.56301 4.59506 + Alpha virt. eigenvalues -- 4.62495 4.62886 4.65869 4.66494 4.67279 + Alpha virt. eigenvalues -- 4.68578 4.69737 4.70195 4.72240 4.72871 + Alpha virt. eigenvalues -- 4.76195 4.77316 4.77774 4.80219 4.85997 + Alpha virt. eigenvalues -- 4.87428 4.90237 4.91614 4.92424 4.94933 + Alpha virt. eigenvalues -- 4.96244 5.00017 5.02239 5.03851 5.11972 + Alpha virt. eigenvalues -- 5.13394 5.19436 5.22340 5.23666 5.26158 + Alpha virt. eigenvalues -- 5.30548 5.33175 5.34057 5.39986 5.42479 + Alpha virt. eigenvalues -- 5.44217 5.45260 5.48729 5.50815 5.56304 + Alpha virt. eigenvalues -- 5.63781 5.66515 5.75048 5.90677 21.88604 + Alpha virt. eigenvalues -- 22.11354 22.34200 22.55805 22.56313 22.56878 + Alpha virt. eigenvalues -- 22.59837 22.65309 22.67205 22.70840 22.72924 + Alpha virt. eigenvalues -- 22.76295 22.78082 22.81346 22.87468 22.96202 + Alpha virt. eigenvalues -- 23.17738 23.23311 23.41247 + Beta occ. eigenvalues -- -10.19971 -10.19895 -10.19103 -10.18987 -10.18205 + Beta occ. eigenvalues -- -10.18196 -10.18136 -10.18132 -10.18127 -10.18102 + Beta occ. eigenvalues -- -10.18001 -10.17986 -10.17943 -10.17939 -10.17930 + Beta occ. eigenvalues -- -10.17903 -10.17842 -10.17832 -10.17773 -0.87715 + Beta occ. eigenvalues -- -0.86514 -0.85500 -0.79669 -0.76907 -0.75787 + Beta occ. eigenvalues -- -0.75364 -0.74967 -0.73510 -0.66166 -0.62820 + Beta occ. eigenvalues -- -0.62454 -0.60999 -0.59682 -0.59070 -0.56089 + Beta occ. eigenvalues -- -0.53748 -0.52079 -0.48880 -0.47778 -0.47485 + Beta occ. eigenvalues -- -0.45948 -0.44705 -0.44584 -0.44481 -0.43263 + Beta occ. eigenvalues -- -0.42955 -0.42713 -0.42426 -0.38783 -0.38545 + Beta occ. eigenvalues -- -0.37966 -0.36857 -0.36297 -0.35854 -0.35137 + Beta occ. eigenvalues -- -0.34795 -0.34086 -0.29884 -0.27425 -0.26374 + Beta occ. eigenvalues -- -0.26198 -0.26158 -0.24255 + Beta virt. eigenvalues -- -0.09430 -0.08662 -0.02693 -0.01950 -0.01476 + Beta virt. eigenvalues -- -0.01127 0.00702 0.04606 0.04846 0.05173 + Beta virt. eigenvalues -- 0.05958 0.06419 0.07472 0.08390 0.08649 + Beta virt. eigenvalues -- 0.09104 0.10537 0.10748 0.10900 0.11421 + Beta virt. eigenvalues -- 0.12151 0.12824 0.13288 0.13633 0.13951 + Beta virt. eigenvalues -- 0.14924 0.15433 0.16577 0.17222 0.18870 + Beta virt. eigenvalues -- 0.19150 0.19331 0.20178 0.20296 0.21018 + Beta virt. eigenvalues -- 0.21235 0.21559 0.21756 0.22554 0.22832 + Beta virt. eigenvalues -- 0.23095 0.23308 0.23729 0.23985 0.24201 + Beta virt. eigenvalues -- 0.25568 0.25841 0.26403 0.26755 0.27186 + Beta virt. eigenvalues -- 0.27467 0.28280 0.28462 0.28924 0.29918 + Beta virt. eigenvalues -- 0.30473 0.30996 0.31483 0.32004 0.32840 + Beta virt. eigenvalues -- 0.33423 0.33749 0.33853 0.34048 0.34381 + Beta virt. eigenvalues -- 0.34876 0.35078 0.35914 0.36861 0.37254 + Beta virt. eigenvalues -- 0.37492 0.37815 0.38029 0.38248 0.38727 + Beta virt. eigenvalues -- 0.39442 0.40381 0.40435 0.41374 0.41489 + Beta virt. eigenvalues -- 0.41587 0.41959 0.42530 0.43089 0.43420 + Beta virt. eigenvalues -- 0.43659 0.44332 0.44377 0.45211 0.45667 + Beta virt. eigenvalues -- 0.46297 0.46845 0.47511 0.47944 0.48514 + Beta virt. eigenvalues -- 0.48732 0.49072 0.49150 0.49669 0.50472 + Beta virt. eigenvalues -- 0.50833 0.51758 0.51978 0.53939 0.54825 + Beta virt. eigenvalues -- 0.55477 0.56431 0.57679 0.58283 0.59967 + Beta virt. eigenvalues -- 0.60733 0.61117 0.61773 0.62371 0.63419 + Beta virt. eigenvalues -- 0.64337 0.64450 0.65168 0.66011 0.66664 + Beta virt. eigenvalues -- 0.67256 0.67860 0.68396 0.68758 0.69197 + Beta virt. eigenvalues -- 0.70215 0.70569 0.70963 0.71139 0.72528 + Beta virt. eigenvalues -- 0.72866 0.73456 0.73750 0.74051 0.74876 + Beta virt. eigenvalues -- 0.75036 0.76414 0.76894 0.77520 0.78222 + Beta virt. eigenvalues -- 0.78976 0.79875 0.80713 0.81871 0.82389 + Beta virt. eigenvalues -- 0.82882 0.83599 0.84728 0.85918 0.86410 + Beta virt. eigenvalues -- 0.87141 0.87196 0.88451 0.88566 0.89376 + Beta virt. eigenvalues -- 0.89915 0.90178 0.90790 0.91949 0.92664 + Beta virt. eigenvalues -- 0.94166 0.94917 0.95438 0.97423 0.98168 + Beta virt. eigenvalues -- 0.99129 0.99973 1.00399 1.00674 1.01238 + Beta virt. eigenvalues -- 1.02126 1.02758 1.04292 1.05160 1.06228 + Beta virt. eigenvalues -- 1.07100 1.08198 1.08966 1.09146 1.10802 + Beta virt. eigenvalues -- 1.13175 1.14981 1.15788 1.16681 1.17645 + Beta virt. eigenvalues -- 1.18325 1.19034 1.19951 1.20228 1.21234 + Beta virt. eigenvalues -- 1.21335 1.21831 1.22438 1.22730 1.23525 + Beta virt. eigenvalues -- 1.23731 1.25070 1.25965 1.26732 1.26867 + Beta virt. eigenvalues -- 1.27852 1.28809 1.28949 1.30373 1.30923 + Beta virt. eigenvalues -- 1.31556 1.32632 1.33721 1.34208 1.35935 + Beta virt. eigenvalues -- 1.36437 1.37662 1.38879 1.39789 1.39975 + Beta virt. eigenvalues -- 1.41389 1.41971 1.42439 1.44449 1.44726 + Beta virt. eigenvalues -- 1.45651 1.46322 1.46992 1.47801 1.48850 + Beta virt. eigenvalues -- 1.49029 1.49541 1.50587 1.50979 1.53259 + Beta virt. eigenvalues -- 1.53469 1.54170 1.55271 1.55780 1.56290 + Beta virt. eigenvalues -- 1.57494 1.57910 1.58723 1.59615 1.60786 + Beta virt. eigenvalues -- 1.61545 1.61897 1.63089 1.63702 1.65003 + Beta virt. eigenvalues -- 1.65353 1.65852 1.66929 1.67028 1.67794 + Beta virt. eigenvalues -- 1.68759 1.69021 1.69946 1.70474 1.70822 + Beta virt. eigenvalues -- 1.71196 1.71699 1.73570 1.74165 1.74887 + Beta virt. eigenvalues -- 1.75848 1.77321 1.78078 1.80454 1.83631 + Beta virt. eigenvalues -- 1.84475 1.85040 1.86376 1.87178 1.87959 + Beta virt. eigenvalues -- 1.88032 1.90126 1.91099 1.91674 1.92059 + Beta virt. eigenvalues -- 1.93148 1.94547 1.98073 1.99765 2.01896 + Beta virt. eigenvalues -- 2.02356 2.02868 2.03626 2.04069 2.04902 + Beta virt. eigenvalues -- 2.06398 2.06996 2.07533 2.08557 2.08946 + Beta virt. eigenvalues -- 2.11459 2.11996 2.13715 2.14315 2.15644 + Beta virt. eigenvalues -- 2.16906 2.17065 2.17126 2.18970 2.19324 + Beta virt. eigenvalues -- 2.20832 2.22235 2.22460 2.23435 2.23636 + Beta virt. eigenvalues -- 2.24193 2.25579 2.26970 2.29613 2.31143 + Beta virt. eigenvalues -- 2.32469 2.34571 2.36257 2.38533 2.40159 + Beta virt. eigenvalues -- 2.40641 2.44676 2.45048 2.46472 2.46719 + Beta virt. eigenvalues -- 2.47382 2.48953 2.49301 2.51350 2.53506 + Beta virt. eigenvalues -- 2.54065 2.55174 2.55844 2.57466 2.58088 + Beta virt. eigenvalues -- 2.58323 2.59670 2.60154 2.60708 2.61411 + Beta virt. eigenvalues -- 2.62252 2.63303 2.63410 2.64025 2.64816 + Beta virt. eigenvalues -- 2.65422 2.65933 2.66217 2.66597 2.67349 + Beta virt. eigenvalues -- 2.67749 2.67850 2.68431 2.69329 2.70119 + Beta virt. eigenvalues -- 2.70919 2.71333 2.72314 2.72817 2.73784 + Beta virt. eigenvalues -- 2.74134 2.74411 2.75083 2.76072 2.77235 + Beta virt. eigenvalues -- 2.77602 2.77877 2.78465 2.79014 2.79699 + 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0.000000 -0.000000 + 31 H -0.001725 0.000005 -0.000000 + 32 H 0.000005 0.006189 -0.000713 + 33 H -0.000000 -0.000713 -0.005331 + Mulliken charges and spin densities: + 1 2 + 1 C -0.036527 1.463532 + 2 C 0.141745 -0.181421 + 3 C -0.234319 0.219056 + 4 C -0.088720 -0.090047 + 5 C -0.111764 0.211113 + 6 C -0.109106 -0.094712 + 7 C -0.171399 0.206616 + 8 C 0.154564 -0.202993 + 9 C -0.229237 0.219421 + 10 C -0.162193 -0.091250 + 11 C 0.158579 0.207745 + 12 C 0.140546 -0.038598 + 13 C -0.192386 0.036482 + 14 C -0.113254 -0.017467 + 15 C -0.107162 0.037839 + 16 C -0.112257 -0.017564 + 17 C -0.195017 0.036314 + 18 C -0.184013 -0.097213 + 19 C -0.169281 0.209479 + 20 H 0.135117 -0.009583 + 21 H 0.110175 0.007011 + 22 H 0.112330 -0.011067 + 23 H 0.109376 0.004576 + 24 H 0.111961 -0.003115 + 25 H 0.133234 -0.009696 + 26 H 0.118404 0.007279 + 27 H 0.118843 -0.001714 + 28 H 0.108601 0.000856 + 29 H 0.109665 -0.001976 + 30 H 0.108378 0.000855 + 31 H 0.117976 -0.001631 + 32 H 0.117529 0.004710 + 33 H 0.109612 -0.002838 + Sum of Mulliken charges = -0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.036527 1.463532 + 2 C 0.141745 -0.181421 + 3 C -0.099202 0.209473 + 4 C 0.021456 -0.083036 + 5 C 0.000566 0.200046 + 6 C 0.000270 -0.090136 + 7 C -0.059438 0.203502 + 8 C 0.154564 -0.202993 + 9 C -0.096003 0.209725 + 10 C -0.043789 -0.083971 + 11 C 0.158579 0.207745 + 12 C 0.140546 -0.038598 + 13 C -0.073542 0.034768 + 14 C -0.004652 -0.016611 + 15 C 0.002503 0.035863 + 16 C -0.003880 -0.016709 + 17 C -0.077040 0.034684 + 18 C -0.066484 -0.092503 + 19 C -0.059669 0.206641 + APT charges: + 1 + 1 C -0.108940 + 2 C 0.170879 + 3 C -0.115279 + 4 C 0.015777 + 5 C -0.116584 + 6 C 0.006125 + 7 C -0.085848 + 8 C 0.106549 + 9 C -0.078014 + 10 C -0.040059 + 11 C 0.045694 + 12 C 0.164767 + 13 C -0.111725 + 14 C -0.001723 + 15 C -0.104084 + 16 C -0.003994 + 17 C -0.113633 + 18 C -0.053640 + 19 C -0.047702 + 20 H 0.044930 + 21 H 0.022629 + 22 H 0.029607 + 23 H 0.020388 + 24 H 0.048430 + 25 H 0.035469 + 26 H 0.035596 + 27 H 0.048523 + 28 H 0.018899 + 29 H 0.027324 + 30 H 0.020685 + 31 H 0.045855 + 32 H 0.036718 + 33 H 0.036380 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.108940 + 2 C 0.170879 + 3 C -0.070349 + 4 C 0.038406 + 5 C -0.086977 + 6 C 0.026513 + 7 C -0.037418 + 8 C 0.106549 + 9 C -0.042545 + 10 C -0.004463 + 11 C 0.045694 + 12 C 0.164767 + 13 C -0.063202 + 14 C 0.017176 + 15 C -0.076760 + 16 C 0.016691 + 17 C -0.067778 + 18 C -0.016922 + 19 C -0.011321 + Electronic spatial extent (au): = 8302.8543 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1200 Y= 0.6528 Z= -0.0479 Tot= 0.6654 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -96.4009 YY= -101.9891 ZZ= -116.9761 + XY= 2.1931 XZ= -1.5722 YZ= 0.5199 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 8.7211 YY= 3.1329 ZZ= -11.8541 + XY= 2.1931 XZ= -1.5722 YZ= 0.5199 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 5.4923 YYY= 6.2569 ZZZ= 0.1459 XYY= -7.3173 + XXY= 10.1662 XXZ= -16.7358 XZZ= 3.9293 YZZ= -0.5878 + YYZ= 5.1049 XYZ= 8.2129 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9559.7575 YYYY= -877.7366 ZZZZ= -257.0537 XXXY= 47.8270 + XXXZ= -83.7965 YYYX= 9.6418 YYYZ= 4.4376 ZZZX= -3.6852 + ZZZY= -2.3276 XXYY= -1771.8553 XXZZ= -1977.3728 YYZZ= -195.7694 + XXYZ= 78.0515 YYXZ= 1.3390 ZZXY= 2.9097 + N-N= 1.154663391334D+03 E-N=-4.008061396439D+03 KE= 7.288351255880D+02 + Exact polarizability: 468.798 3.962 204.139 -7.581 1.925 121.829 + Approx polarizability: 602.880 4.349 371.242 -15.255 1.619 207.927 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.27708 155.74717 55.57446 51.95167 + 2 C(13) -0.01916 -10.77200 -3.84372 -3.59315 + 3 C(13) 0.05611 31.53864 11.25377 10.52016 + 4 C(13) -0.00695 -3.90429 -1.39315 -1.30233 + 5 C(13) 0.01581 8.88716 3.17116 2.96444 + 6 C(13) -0.01228 -6.90033 -2.46221 -2.30170 + 7 C(13) 0.04914 27.61940 9.85529 9.21284 + 8 C(13) -0.02004 -11.26564 -4.01986 -3.75781 + 9 C(13) 0.05711 32.09870 11.45361 10.70697 + 10 C(13) -0.00834 -4.68790 -1.67276 -1.56372 + 11 C(13) 0.01770 9.95131 3.55087 3.31940 + 12 C(13) -0.00923 -5.18955 -1.85176 -1.73105 + 13 C(13) 0.00664 3.73427 1.33248 1.24562 + 14 C(13) -0.00223 -1.25437 -0.44759 -0.41841 + 15 C(13) 0.00276 1.55244 0.55395 0.51784 + 16 C(13) -0.00222 -1.24858 -0.44552 -0.41648 + 17 C(13) 0.00665 3.73673 1.33336 1.24644 + 18 C(13) -0.01340 -7.53156 -2.68745 -2.51226 + 19 C(13) 0.04989 28.04196 10.00607 9.35379 + 20 H(1) -0.00318 -7.10134 -2.53394 -2.36875 + 21 H(1) 0.00231 5.16445 1.84280 1.72267 + 22 H(1) -0.00312 -6.96819 -2.48643 -2.32434 + 23 H(1) 0.00134 2.99890 1.07008 1.00032 + 24 H(1) -0.00301 -6.72380 -2.39922 -2.24282 + 25 H(1) -0.00324 -7.23942 -2.58321 -2.41481 + 26 H(1) 0.00247 5.51071 1.96636 1.83818 + 27 H(1) -0.00054 -1.20512 -0.43002 -0.40198 + 28 H(1) 0.00026 0.58413 0.20843 0.19484 + 29 H(1) -0.00056 -1.25119 -0.44645 -0.41735 + 30 H(1) 0.00026 0.59100 0.21088 0.19714 + 31 H(1) -0.00053 -1.18808 -0.42394 -0.39630 + 32 H(1) 0.00143 3.20111 1.14224 1.06778 + 33 H(1) -0.00302 -6.75573 -2.41061 -2.25347 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.835876 0.594675 0.241201 + 2 Atom 0.098537 0.047422 -0.145960 + 3 Atom -0.112384 -0.035882 0.148266 + 4 Atom 0.054087 0.025609 -0.079696 + 5 Atom -0.101011 -0.083323 0.184334 + 6 Atom 0.047973 0.029748 -0.077721 + 7 Atom -0.062743 -0.085437 0.148180 + 8 Atom 0.133854 0.002836 -0.136690 + 9 Atom -0.109584 -0.018707 0.128291 + 10 Atom 0.066345 0.004019 -0.070365 + 11 Atom -0.119957 -0.048834 0.168792 + 12 Atom 0.018316 0.011981 -0.030297 + 13 Atom -0.014825 -0.019067 0.033892 + 14 Atom 0.010976 0.007249 -0.018225 + 15 Atom -0.019806 -0.022146 0.041952 + 16 Atom 0.011218 0.007094 -0.018312 + 17 Atom -0.018786 -0.015775 0.034561 + 18 Atom 0.059401 0.009418 -0.068819 + 19 Atom -0.078373 -0.044192 0.122566 + 20 Atom -0.000517 0.006286 -0.005769 + 21 Atom 0.005289 -0.000387 -0.004901 + 22 Atom 0.011183 -0.008141 -0.003042 + 23 Atom 0.003805 0.000829 -0.004634 + 24 Atom 0.001026 0.006178 -0.007204 + 25 Atom -0.004290 0.008040 -0.003750 + 26 Atom 0.006740 -0.001957 -0.004783 + 27 Atom 0.000349 0.001850 -0.002198 + 28 Atom 0.001481 -0.000341 -0.001140 + 29 Atom 0.003260 -0.002967 -0.000293 + 30 Atom 0.001601 -0.000459 -0.001142 + 31 Atom 0.000365 0.001843 -0.002208 + 32 Atom 0.006049 -0.001562 -0.004487 + 33 Atom -0.001959 0.007257 -0.005299 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.216746 0.016918 -0.033274 + 2 Atom 0.063258 -0.036119 0.067350 + 3 Atom -0.001652 0.076473 -0.073006 + 4 Atom 0.020042 -0.025662 0.044999 + 5 Atom -0.019153 0.068265 -0.115284 + 6 Atom 0.017307 -0.027542 0.043198 + 7 Atom -0.025018 0.051051 -0.106837 + 8 Atom -0.038292 -0.005462 -0.093976 + 9 Atom -0.018487 0.048794 0.108879 + 10 Atom -0.008927 -0.006840 -0.063626 + 11 Atom 0.011147 0.024919 0.161416 + 12 Atom -0.001274 0.002017 0.004613 + 13 Atom 0.004408 -0.013184 -0.014300 + 14 Atom -0.001016 0.001347 0.003397 + 15 Atom -0.000278 -0.002610 -0.007843 + 16 Atom -0.000608 0.000994 0.003500 + 17 Atom -0.003898 0.004980 -0.018085 + 18 Atom -0.009949 -0.010381 -0.062615 + 19 Atom 0.024740 0.007447 0.136805 + 20 Atom -0.007969 -0.005141 0.008990 + 21 Atom 0.002559 -0.001265 0.001306 + 22 Atom 0.012995 0.002434 -0.005588 + 23 Atom 0.003856 -0.000666 0.001402 + 24 Atom -0.006352 -0.005875 0.008450 + 25 Atom 0.004831 -0.002764 -0.011403 + 26 Atom -0.000507 -0.000653 -0.001909 + 27 Atom 0.000364 -0.000054 -0.000349 + 28 Atom -0.000500 -0.000002 0.000114 + 29 Atom -0.001190 -0.000015 -0.000456 + 30 Atom -0.000245 0.000138 0.000090 + 31 Atom 0.000219 -0.000016 -0.000315 + 32 Atom -0.002676 0.000504 -0.001915 + 33 Atom 0.003908 -0.003534 -0.011091 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.8681 -116.494 -41.568 -38.858 0.9892 0.1463 -0.0107 + 1 C(13) Bbb 0.2381 31.951 11.401 10.658 -0.0027 0.0913 0.9958 + Bcc 0.6300 84.542 30.167 28.200 -0.1467 0.9850 -0.0907 + + Baa -0.1778 -23.861 -8.514 -7.959 0.1964 -0.3311 0.9229 + 2 C(13) Bbb 0.0364 4.880 1.741 1.628 -0.5396 0.7494 0.3837 + Bcc 0.1414 18.981 6.773 6.331 0.8187 0.5733 0.0315 + + Baa -0.1368 -18.358 -6.551 -6.124 0.9315 -0.2031 -0.3019 + 3 C(13) Bbb -0.0545 -7.307 -2.607 -2.437 0.2781 0.9324 0.2309 + Bcc 0.1913 25.665 9.158 8.561 0.2346 -0.2990 0.9250 + + Baa -0.1025 -13.751 -4.907 -4.587 0.1951 -0.3521 0.9154 + 4 C(13) Bbb 0.0380 5.098 1.819 1.701 -0.3906 0.8282 0.4018 + Bcc 0.0645 8.653 3.088 2.886 0.8997 0.4359 -0.0241 + + Baa -0.1286 -17.259 -6.159 -5.757 -0.3923 0.8321 0.3921 + 5 C(13) Bbb -0.1131 -15.177 -5.415 -5.062 0.8974 0.4398 -0.0355 + Bcc 0.2417 32.436 11.574 10.819 0.2020 -0.3379 0.9192 + + Baa -0.0998 -13.387 -4.777 -4.465 0.2104 -0.3345 0.9186 + 6 C(13) Bbb 0.0413 5.545 1.978 1.850 -0.4497 0.8012 0.3948 + Bcc 0.0584 7.842 2.798 2.616 0.8680 0.4962 -0.0182 + + Baa -0.1274 -17.090 -6.098 -5.701 0.0885 0.9341 0.3458 + 7 C(13) Bbb -0.0744 -9.990 -3.565 -3.332 0.9738 -0.0081 -0.2272 + Bcc 0.2018 27.080 9.663 9.033 0.2094 -0.3569 0.9104 + + Baa -0.1855 -24.894 -8.883 -8.304 0.0699 0.4567 0.8869 + 8 C(13) Bbb 0.0397 5.321 1.899 1.775 0.3127 0.8342 -0.4542 + Bcc 0.1459 19.573 6.984 6.529 0.9473 -0.3091 0.0845 + + Baa -0.1382 -18.545 -6.617 -6.186 0.8403 0.4304 -0.3297 + 9 C(13) Bbb -0.0520 -6.976 -2.489 -2.327 -0.5296 0.7819 -0.3289 + Bcc 0.1902 25.521 9.107 8.513 0.1162 0.4510 0.8849 + + Baa -0.1075 -14.424 -5.147 -4.811 0.0596 0.4983 0.8650 + 10 C(13) Bbb 0.0398 5.346 1.907 1.783 0.1573 0.8510 -0.5011 + Bcc 0.0677 9.079 3.240 3.028 0.9858 -0.1659 0.0276 + + Baa -0.1350 -18.109 -6.462 -6.041 0.1407 0.8694 -0.4736 + 11 C(13) Bbb -0.1217 -16.326 -5.826 -5.446 0.9874 -0.1580 0.0031 + Bcc 0.2566 34.435 12.287 11.486 0.0721 0.4681 0.8807 + + Baa -0.0309 -4.145 -1.479 -1.383 -0.0435 -0.1082 0.9932 + 12 C(13) Bbb 0.0123 1.650 0.589 0.550 0.1691 0.9790 0.1140 + Bcc 0.0186 2.495 0.890 0.832 0.9846 -0.1729 0.0243 + + Baa -0.0229 -3.073 -1.097 -1.025 -0.2080 0.9589 0.1932 + 13 C(13) Bbb -0.0180 -2.422 -0.864 -0.808 0.9479 0.1489 0.2816 + Bcc 0.0410 5.495 1.961 1.833 -0.2413 -0.2417 0.9399 + + Baa -0.0187 -2.515 -0.897 -0.839 -0.0494 -0.1313 0.9901 + 14 C(13) Bbb 0.0075 1.006 0.359 0.336 0.2278 0.9637 0.1392 + Bcc 0.0112 1.509 0.538 0.503 0.9724 -0.2325 0.0176 + + Baa -0.0232 -3.113 -1.111 -1.038 0.1761 0.9765 0.1246 + 15 C(13) Bbb -0.0198 -2.658 -0.948 -0.886 0.9835 -0.1798 0.0187 + Bcc 0.0430 5.770 2.059 1.925 -0.0407 -0.1193 0.9920 + + Baa -0.0188 -2.526 -0.901 -0.843 -0.0355 -0.1346 0.9903 + 16 C(13) Bbb 0.0075 1.008 0.360 0.336 0.1242 0.9826 0.1380 + Bcc 0.0113 1.518 0.542 0.506 0.9916 -0.1279 0.0181 + + Baa -0.0229 -3.077 -1.098 -1.026 0.5194 0.8270 0.2152 + 17 C(13) Bbb -0.0180 -2.422 -0.864 -0.808 0.8488 -0.4701 -0.2420 + Bcc 0.0410 5.498 1.962 1.834 0.0989 -0.3083 0.9461 + + Baa -0.1047 -14.051 -5.014 -4.687 0.0845 0.4849 0.8705 + 18 C(13) Bbb 0.0434 5.818 2.076 1.941 0.2067 0.8461 -0.4914 + Bcc 0.0614 8.233 2.938 2.746 0.9748 -0.2214 0.0288 + + Baa -0.1277 -17.134 -6.114 -5.715 -0.3482 0.8269 -0.4417 + 19 C(13) Bbb -0.0730 -9.791 -3.494 -3.266 0.9351 0.2728 -0.2264 + Bcc 0.2006 26.924 9.607 8.981 0.0668 0.4918 0.8681 + + Baa -0.0107 -5.691 -2.031 -1.898 0.1286 -0.4167 0.8999 + 20 H(1) Bbb -0.0057 -3.046 -1.087 -1.016 0.8629 0.4942 0.1055 + Bcc 0.0164 8.738 3.118 2.915 -0.4887 0.7630 0.4232 + + Baa -0.0056 -2.991 -1.067 -0.998 0.1836 -0.3225 0.9286 + 21 H(1) Bbb -0.0007 -0.381 -0.136 -0.127 -0.2989 0.8816 0.3653 + Bcc 0.0063 3.371 1.203 1.125 0.9365 0.3446 -0.0655 + + Baa -0.0173 -9.217 -3.289 -3.074 -0.4095 0.8232 0.3932 + 22 H(1) Bbb -0.0004 -0.238 -0.085 -0.079 0.1917 -0.3437 0.9193 + Bcc 0.0177 9.454 3.374 3.154 0.8919 0.4519 -0.0171 + + Baa -0.0053 -2.834 -1.011 -0.945 0.2115 -0.3419 0.9156 + 23 H(1) Bbb -0.0011 -0.610 -0.218 -0.204 -0.5287 0.7479 0.4014 + Bcc 0.0065 3.444 1.229 1.149 0.8220 0.5690 0.0225 + + Baa -0.0119 -6.368 -2.272 -2.124 0.2465 -0.3374 0.9085 + 24 H(1) Bbb -0.0033 -1.735 -0.619 -0.579 0.8238 0.5667 -0.0130 + Bcc 0.0152 8.103 2.891 2.703 -0.5105 0.7517 0.4176 + + Baa -0.0107 -5.707 -2.036 -1.904 -0.0291 0.5251 0.8505 + 25 H(1) Bbb -0.0058 -3.082 -1.100 -1.028 0.9655 -0.2056 0.1600 + Bcc 0.0165 8.789 3.136 2.932 0.2589 0.8258 -0.5010 + + Baa -0.0058 -3.093 -1.104 -1.032 0.0646 0.4510 0.8902 + 26 H(1) Bbb -0.0010 -0.533 -0.190 -0.178 0.0202 0.8913 -0.4530 + Bcc 0.0068 3.626 1.294 1.209 0.9977 -0.0472 -0.0485 + + Baa -0.0022 -1.189 -0.424 -0.397 0.0089 0.0846 0.9964 + 27 H(1) Bbb 0.0003 0.142 0.051 0.047 0.9751 -0.2215 0.0101 + Bcc 0.0020 1.047 0.374 0.349 0.2216 0.9715 -0.0844 + + Baa -0.0012 -0.618 -0.220 -0.206 -0.0288 -0.1549 0.9875 + 28 H(1) Bbb -0.0005 -0.241 -0.086 -0.080 0.2475 0.9560 0.1572 + Bcc 0.0016 0.859 0.306 0.287 0.9685 -0.2489 -0.0108 + + Baa -0.0033 -1.737 -0.620 -0.579 0.1780 0.9725 0.1505 + 29 H(1) Bbb -0.0002 -0.120 -0.043 -0.040 -0.0452 -0.1447 0.9884 + Bcc 0.0035 1.857 0.663 0.620 0.9830 -0.1828 0.0182 + + Baa -0.0012 -0.621 -0.222 -0.207 -0.0622 -0.1475 0.9871 + 30 H(1) Bbb -0.0005 -0.252 -0.090 -0.084 0.1058 0.9825 0.1535 + Bcc 0.0016 0.873 0.311 0.291 0.9924 -0.1140 0.0455 + + Baa -0.0022 -1.191 -0.425 -0.397 -0.0005 0.0771 0.9970 + 31 H(1) Bbb 0.0003 0.178 0.064 0.059 0.9899 -0.1411 0.0114 + Bcc 0.0019 1.013 0.362 0.338 0.1415 0.9870 -0.0763 + + Baa -0.0055 -2.928 -1.045 -0.977 0.0723 0.4767 0.8761 + 32 H(1) Bbb -0.0015 -0.805 -0.287 -0.268 0.3220 0.8202 -0.4729 + Bcc 0.0070 3.733 1.332 1.245 0.9440 -0.3163 0.0942 + + Baa -0.0119 -6.348 -2.265 -2.117 0.1209 0.4788 0.8695 + 33 H(1) Bbb -0.0034 -1.800 -0.642 -0.600 0.9502 -0.3094 0.0383 + Bcc 0.0153 8.148 2.907 2.718 0.2873 0.8216 -0.4924 + + + --------------------------------------------------------------------------------- + + ******************************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: Title: dol-1-pen-5-pen structure from SMILES + + Storage needed: 1362760 in NPA, 1814855 in NBO (1342171571 available) + GSVD: LWork= 180615 too small for GESVD, short by 360710 words or 360710 for optimal perf. + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy + -------------------------------------------- + 1 C 1 S Cor( 1S) 1.99879 + 2 C 1 S Val( 2S) 0.97500 + 3 C 1 S Ryd( 3S) 0.00095 + 4 C 1 S Ryd( 4S) 0.00008 + 5 C 1 S Ryd( 5S) 0.00000 + 6 C 1 px Val( 2p) 0.92923 + 7 C 1 px Ryd( 3p) 0.00260 + 8 C 1 px Ryd( 4p) 0.00009 + 9 C 1 py Val( 2p) 0.92260 + 10 C 1 py Ryd( 3p) 0.00625 + 11 C 1 py Ryd( 4p) 0.00009 + 12 C 1 pz Val( 2p) 0.92798 + 13 C 1 pz Ryd( 3p) 0.00270 + 14 C 1 pz Ryd( 4p) 0.00013 + 15 C 1 dxy Ryd( 3d) 0.00082 + 16 C 1 dxy Ryd( 4d) 0.00005 + 17 C 1 dxz Ryd( 3d) 0.00049 + 18 C 1 dxz Ryd( 4d) 0.00003 + 19 C 1 dyz Ryd( 3d) 0.00023 + 20 C 1 dyz Ryd( 4d) 0.00010 + 21 C 1 dx2y2 Ryd( 3d) 0.00048 + 22 C 1 dx2y2 Ryd( 4d) 0.00010 + 23 C 1 dz2 Ryd( 3d) 0.00034 + 24 C 1 dz2 Ryd( 4d) 0.00010 + 25 C 1 f(0) Ryd( 4f) 0.00014 + 26 C 1 f(C1) Ryd( 4f) 0.00008 + 27 C 1 f(S1) Ryd( 4f) 0.00004 + 28 C 1 f(C2) Ryd( 4f) 0.00013 + 29 C 1 f(S2) Ryd( 4f) 0.00004 + 30 C 1 f(C3) Ryd( 4f) 0.00025 + 31 C 1 f(S3) Ryd( 4f) 0.00020 + + 32 C 2 S Cor( 1S) 1.99902 + 33 C 2 S Val( 2S) 0.93479 + 34 C 2 S Ryd( 3S) 0.00164 + 35 C 2 S Ryd( 4S) 0.00011 + 36 C 2 S Ryd( 5S) 0.00000 + 37 C 2 px Val( 2p) 1.11845 + 38 C 2 px Ryd( 3p) 0.00632 + 39 C 2 px Ryd( 4p) 0.00051 + 40 C 2 py Val( 2p) 1.08318 + 41 C 2 py Ryd( 3p) 0.00394 + 42 C 2 py Ryd( 4p) 0.00041 + 43 C 2 pz Val( 2p) 1.04229 + 44 C 2 pz Ryd( 3p) 0.00127 + 45 C 2 pz Ryd( 4p) 0.00026 + 46 C 2 dxy Ryd( 3d) 0.00151 + 47 C 2 dxy Ryd( 4d) 0.00066 + 48 C 2 dxz Ryd( 3d) 0.00069 + 49 C 2 dxz Ryd( 4d) 0.00021 + 50 C 2 dyz Ryd( 3d) 0.00037 + 51 C 2 dyz Ryd( 4d) 0.00028 + 52 C 2 dx2y2 Ryd( 3d) 0.00127 + 53 C 2 dx2y2 Ryd( 4d) 0.00089 + 54 C 2 dz2 Ryd( 3d) 0.00031 + 55 C 2 dz2 Ryd( 4d) 0.00025 + 56 C 2 f(0) Ryd( 4f) 0.00014 + 57 C 2 f(C1) Ryd( 4f) 0.00008 + 58 C 2 f(S1) Ryd( 4f) 0.00010 + 59 C 2 f(C2) Ryd( 4f) 0.00006 + 60 C 2 f(S2) Ryd( 4f) 0.00006 + 61 C 2 f(C3) Ryd( 4f) 0.00006 + 62 C 2 f(S3) Ryd( 4f) 0.00007 + + 63 C 3 S Cor( 1S) 1.99910 + 64 C 3 S Val( 2S) 0.97491 + 65 C 3 S Ryd( 3S) 0.00169 + 66 C 3 S Ryd( 4S) 0.00015 + 67 C 3 S Ryd( 5S) 0.00000 + 68 C 3 px Val( 2p) 1.12512 + 69 C 3 px Ryd( 3p) 0.00378 + 70 C 3 px Ryd( 4p) 0.00026 + 71 C 3 py Val( 2p) 1.04158 + 72 C 3 py Ryd( 3p) 0.00302 + 73 C 3 py Ryd( 4p) 0.00030 + 74 C 3 pz Val( 2p) 1.01816 + 75 C 3 pz Ryd( 3p) 0.00218 + 76 C 3 pz Ryd( 4p) 0.00054 + 77 C 3 dxy Ryd( 3d) 0.00122 + 78 C 3 dxy Ryd( 4d) 0.00048 + 79 C 3 dxz Ryd( 3d) 0.00055 + 80 C 3 dxz Ryd( 4d) 0.00028 + 81 C 3 dyz Ryd( 3d) 0.00084 + 82 C 3 dyz Ryd( 4d) 0.00014 + 83 C 3 dx2y2 Ryd( 3d) 0.00215 + 84 C 3 dx2y2 Ryd( 4d) 0.00052 + 85 C 3 dz2 Ryd( 3d) 0.00085 + 86 C 3 dz2 Ryd( 4d) 0.00007 + 87 C 3 f(0) Ryd( 4f) 0.00019 + 88 C 3 f(C1) Ryd( 4f) 0.00010 + 89 C 3 f(S1) Ryd( 4f) 0.00022 + 90 C 3 f(C2) Ryd( 4f) 0.00009 + 91 C 3 f(S2) Ryd( 4f) 0.00008 + 92 C 3 f(C3) Ryd( 4f) 0.00006 + 93 C 3 f(S3) Ryd( 4f) 0.00017 + + 94 C 4 S Cor( 1S) 1.99919 + 95 C 4 S Val( 2S) 0.97524 + 96 C 4 S Ryd( 3S) 0.00093 + 97 C 4 S Ryd( 4S) 0.00012 + 98 C 4 S Ryd( 5S) 0.00000 + 99 C 4 px Val( 2p) 1.04885 + 100 C 4 px Ryd( 3p) 0.00366 + 101 C 4 px Ryd( 4p) 0.00027 + 102 C 4 py Val( 2p) 1.14799 + 103 C 4 py Ryd( 3p) 0.00436 + 104 C 4 py Ryd( 4p) 0.00020 + 105 C 4 pz Val( 2p) 1.01722 + 106 C 4 pz Ryd( 3p) 0.00179 + 107 C 4 pz Ryd( 4p) 0.00036 + 108 C 4 dxy Ryd( 3d) 0.00197 + 109 C 4 dxy Ryd( 4d) 0.00037 + 110 C 4 dxz Ryd( 3d) 0.00049 + 111 C 4 dxz Ryd( 4d) 0.00021 + 112 C 4 dyz Ryd( 3d) 0.00058 + 113 C 4 dyz Ryd( 4d) 0.00025 + 114 C 4 dx2y2 Ryd( 3d) 0.00102 + 115 C 4 dx2y2 Ryd( 4d) 0.00068 + 116 C 4 dz2 Ryd( 3d) 0.00058 + 117 C 4 dz2 Ryd( 4d) 0.00010 + 118 C 4 f(0) Ryd( 4f) 0.00021 + 119 C 4 f(C1) Ryd( 4f) 0.00014 + 120 C 4 f(S1) Ryd( 4f) 0.00017 + 121 C 4 f(C2) Ryd( 4f) 0.00010 + 122 C 4 f(S2) Ryd( 4f) 0.00006 + 123 C 4 f(C3) Ryd( 4f) 0.00003 + 124 C 4 f(S3) Ryd( 4f) 0.00009 + + 125 C 5 S Cor( 1S) 1.99920 + 126 C 5 S Val( 2S) 0.97871 + 127 C 5 S Ryd( 3S) 0.00088 + 128 C 5 S Ryd( 4S) 0.00011 + 129 C 5 S Ryd( 5S) 0.00000 + 130 C 5 px Val( 2p) 1.13659 + 131 C 5 px Ryd( 3p) 0.00451 + 132 C 5 px Ryd( 4p) 0.00025 + 133 C 5 py Val( 2p) 1.06242 + 134 C 5 py Ryd( 3p) 0.00396 + 135 C 5 py Ryd( 4p) 0.00032 + 136 C 5 pz Val( 2p) 1.00504 + 137 C 5 pz Ryd( 3p) 0.00236 + 138 C 5 pz Ryd( 4p) 0.00045 + 139 C 5 dxy Ryd( 3d) 0.00119 + 140 C 5 dxy Ryd( 4d) 0.00068 + 141 C 5 dxz Ryd( 3d) 0.00061 + 142 C 5 dxz Ryd( 4d) 0.00018 + 143 C 5 dyz Ryd( 3d) 0.00058 + 144 C 5 dyz Ryd( 4d) 0.00020 + 145 C 5 dx2y2 Ryd( 3d) 0.00152 + 146 C 5 dx2y2 Ryd( 4d) 0.00057 + 147 C 5 dz2 Ryd( 3d) 0.00052 + 148 C 5 dz2 Ryd( 4d) 0.00020 + 149 C 5 f(0) Ryd( 4f) 0.00014 + 150 C 5 f(C1) Ryd( 4f) 0.00016 + 151 C 5 f(S1) Ryd( 4f) 0.00018 + 152 C 5 f(C2) Ryd( 4f) 0.00010 + 153 C 5 f(S2) Ryd( 4f) 0.00007 + 154 C 5 f(C3) Ryd( 4f) 0.00003 + 155 C 5 f(S3) Ryd( 4f) 0.00009 + + 156 C 6 S Cor( 1S) 1.99919 + 157 C 6 S Val( 2S) 0.97565 + 158 C 6 S Ryd( 3S) 0.00093 + 159 C 6 S Ryd( 4S) 0.00008 + 160 C 6 S Ryd( 5S) 0.00000 + 161 C 6 px Val( 2p) 1.12527 + 162 C 6 px Ryd( 3p) 0.00439 + 163 C 6 px Ryd( 4p) 0.00025 + 164 C 6 py Val( 2p) 1.07005 + 165 C 6 py Ryd( 3p) 0.00369 + 166 C 6 py Ryd( 4p) 0.00024 + 167 C 6 pz Val( 2p) 1.01839 + 168 C 6 pz Ryd( 3p) 0.00173 + 169 C 6 pz Ryd( 4p) 0.00037 + 170 C 6 dxy Ryd( 3d) 0.00134 + 171 C 6 dxy Ryd( 4d) 0.00067 + 172 C 6 dxz Ryd( 3d) 0.00043 + 173 C 6 dxz Ryd( 4d) 0.00029 + 174 C 6 dyz Ryd( 3d) 0.00061 + 175 C 6 dyz Ryd( 4d) 0.00021 + 176 C 6 dx2y2 Ryd( 3d) 0.00178 + 177 C 6 dx2y2 Ryd( 4d) 0.00055 + 178 C 6 dz2 Ryd( 3d) 0.00065 + 179 C 6 dz2 Ryd( 4d) 0.00010 + 180 C 6 f(0) Ryd( 4f) 0.00022 + 181 C 6 f(C1) Ryd( 4f) 0.00012 + 182 C 6 f(S1) Ryd( 4f) 0.00016 + 183 C 6 f(C2) Ryd( 4f) 0.00005 + 184 C 6 f(S2) Ryd( 4f) 0.00010 + 185 C 6 f(C3) Ryd( 4f) 0.00006 + 186 C 6 f(S3) Ryd( 4f) 0.00009 + + 187 C 7 S Cor( 1S) 1.99912 + 188 C 7 S Val( 2S) 0.97291 + 189 C 7 S Ryd( 3S) 0.00099 + 190 C 7 S Ryd( 4S) 0.00014 + 191 C 7 S Ryd( 5S) 0.00000 + 192 C 7 px Val( 2p) 1.02790 + 193 C 7 px Ryd( 3p) 0.00370 + 194 C 7 px Ryd( 4p) 0.00023 + 195 C 7 py Val( 2p) 1.14255 + 196 C 7 py Ryd( 3p) 0.00439 + 197 C 7 py Ryd( 4p) 0.00023 + 198 C 7 pz Val( 2p) 1.00288 + 199 C 7 pz Ryd( 3p) 0.00221 + 200 C 7 pz Ryd( 4p) 0.00037 + 201 C 7 dxy Ryd( 3d) 0.00205 + 202 C 7 dxy Ryd( 4d) 0.00041 + 203 C 7 dxz Ryd( 3d) 0.00065 + 204 C 7 dxz Ryd( 4d) 0.00024 + 205 C 7 dyz Ryd( 3d) 0.00053 + 206 C 7 dyz Ryd( 4d) 0.00021 + 207 C 7 dx2y2 Ryd( 3d) 0.00103 + 208 C 7 dx2y2 Ryd( 4d) 0.00068 + 209 C 7 dz2 Ryd( 3d) 0.00075 + 210 C 7 dz2 Ryd( 4d) 0.00007 + 211 C 7 f(0) Ryd( 4f) 0.00024 + 212 C 7 f(C1) Ryd( 4f) 0.00015 + 213 C 7 f(S1) Ryd( 4f) 0.00020 + 214 C 7 f(C2) Ryd( 4f) 0.00009 + 215 C 7 f(S2) Ryd( 4f) 0.00008 + 216 C 7 f(C3) Ryd( 4f) 0.00004 + 217 C 7 f(S3) Ryd( 4f) 0.00012 + + 218 C 8 S Cor( 1S) 1.99901 + 219 C 8 S Val( 2S) 0.93328 + 220 C 8 S Ryd( 3S) 0.00164 + 221 C 8 S Ryd( 4S) 0.00011 + 222 C 8 S Ryd( 5S) 0.00000 + 223 C 8 px Val( 2p) 1.12328 + 224 C 8 px Ryd( 3p) 0.00662 + 225 C 8 px Ryd( 4p) 0.00051 + 226 C 8 py Val( 2p) 1.07638 + 227 C 8 py Ryd( 3p) 0.00316 + 228 C 8 py Ryd( 4p) 0.00033 + 229 C 8 pz Val( 2p) 1.04957 + 230 C 8 pz Ryd( 3p) 0.00146 + 231 C 8 pz Ryd( 4p) 0.00028 + 232 C 8 dxy Ryd( 3d) 0.00124 + 233 C 8 dxy Ryd( 4d) 0.00065 + 234 C 8 dxz Ryd( 3d) 0.00083 + 235 C 8 dxz Ryd( 4d) 0.00023 + 236 C 8 dyz Ryd( 3d) 0.00038 + 237 C 8 dyz Ryd( 4d) 0.00024 + 238 C 8 dx2y2 Ryd( 3d) 0.00133 + 239 C 8 dx2y2 Ryd( 4d) 0.00083 + 240 C 8 dz2 Ryd( 3d) 0.00032 + 241 C 8 dz2 Ryd( 4d) 0.00027 + 242 C 8 f(0) Ryd( 4f) 0.00011 + 243 C 8 f(C1) Ryd( 4f) 0.00006 + 244 C 8 f(S1) Ryd( 4f) 0.00010 + 245 C 8 f(C2) Ryd( 4f) 0.00009 + 246 C 8 f(S2) Ryd( 4f) 0.00005 + 247 C 8 f(C3) Ryd( 4f) 0.00006 + 248 C 8 f(S3) Ryd( 4f) 0.00005 + + 249 C 9 S Cor( 1S) 1.99911 + 250 C 9 S Val( 2S) 0.97153 + 251 C 9 S Ryd( 3S) 0.00150 + 252 C 9 S Ryd( 4S) 0.00013 + 253 C 9 S Ryd( 5S) 0.00000 + 254 C 9 px Val( 2p) 1.09359 + 255 C 9 px Ryd( 3p) 0.00317 + 256 C 9 px Ryd( 4p) 0.00020 + 257 C 9 py Val( 2p) 1.06539 + 258 C 9 py Ryd( 3p) 0.00315 + 259 C 9 py Ryd( 4p) 0.00037 + 260 C 9 pz Val( 2p) 1.02372 + 261 C 9 pz Ryd( 3p) 0.00232 + 262 C 9 pz Ryd( 4p) 0.00053 + 263 C 9 dxy Ryd( 3d) 0.00107 + 264 C 9 dxy Ryd( 4d) 0.00047 + 265 C 9 dxz Ryd( 3d) 0.00064 + 266 C 9 dxz Ryd( 4d) 0.00024 + 267 C 9 dyz Ryd( 3d) 0.00113 + 268 C 9 dyz Ryd( 4d) 0.00009 + 269 C 9 dx2y2 Ryd( 3d) 0.00196 + 270 C 9 dx2y2 Ryd( 4d) 0.00020 + 271 C 9 dz2 Ryd( 3d) 0.00057 + 272 C 9 dz2 Ryd( 4d) 0.00006 + 273 C 9 f(0) Ryd( 4f) 0.00015 + 274 C 9 f(C1) Ryd( 4f) 0.00006 + 275 C 9 f(S1) Ryd( 4f) 0.00024 + 276 C 9 f(C2) Ryd( 4f) 0.00011 + 277 C 9 f(S2) Ryd( 4f) 0.00012 + 278 C 9 f(C3) Ryd( 4f) 0.00010 + 279 C 9 f(S3) Ryd( 4f) 0.00006 + + 280 C 10 S Cor( 1S) 1.99910 + 281 C 10 S Val( 2S) 0.96579 + 282 C 10 S Ryd( 3S) 0.00104 + 283 C 10 S Ryd( 4S) 0.00015 + 284 C 10 S Ryd( 5S) 0.00000 + 285 C 10 px Val( 2p) 1.06475 + 286 C 10 px Ryd( 3p) 0.00273 + 287 C 10 px Ryd( 4p) 0.00015 + 288 C 10 py Val( 2p) 1.11378 + 289 C 10 py Ryd( 3p) 0.00348 + 290 C 10 py Ryd( 4p) 0.00041 + 291 C 10 pz Val( 2p) 1.03252 + 292 C 10 pz Ryd( 3p) 0.00185 + 293 C 10 pz Ryd( 4p) 0.00057 + 294 C 10 dxy Ryd( 3d) 0.00195 + 295 C 10 dxy Ryd( 4d) 0.00033 + 296 C 10 dxz Ryd( 3d) 0.00075 + 297 C 10 dxz Ryd( 4d) 0.00021 + 298 C 10 dyz Ryd( 3d) 0.00095 + 299 C 10 dyz Ryd( 4d) 0.00014 + 300 C 10 dx2y2 Ryd( 3d) 0.00102 + 301 C 10 dx2y2 Ryd( 4d) 0.00041 + 302 C 10 dz2 Ryd( 3d) 0.00062 + 303 C 10 dz2 Ryd( 4d) 0.00005 + 304 C 10 f(0) Ryd( 4f) 0.00014 + 305 C 10 f(C1) Ryd( 4f) 0.00009 + 306 C 10 f(S1) Ryd( 4f) 0.00021 + 307 C 10 f(C2) Ryd( 4f) 0.00011 + 308 C 10 f(S2) Ryd( 4f) 0.00010 + 309 C 10 f(C3) Ryd( 4f) 0.00009 + 310 C 10 f(S3) Ryd( 4f) 0.00007 + + 311 C 11 S Cor( 1S) 1.99907 + 312 C 11 S Val( 2S) 0.90943 + 313 C 11 S Ryd( 3S) 0.00066 + 314 C 11 S Ryd( 4S) 0.00013 + 315 C 11 S Ryd( 5S) 0.00000 + 316 C 11 px Val( 2p) 1.04388 + 317 C 11 px Ryd( 3p) 0.00592 + 318 C 11 px Ryd( 4p) 0.00043 + 319 C 11 py Val( 2p) 1.05160 + 320 C 11 py Ryd( 3p) 0.00457 + 321 C 11 py Ryd( 4p) 0.00034 + 322 C 11 pz Val( 2p) 1.01445 + 323 C 11 pz Ryd( 3p) 0.00168 + 324 C 11 pz Ryd( 4p) 0.00021 + 325 C 11 dxy Ryd( 3d) 0.00106 + 326 C 11 dxy Ryd( 4d) 0.00060 + 327 C 11 dxz Ryd( 3d) 0.00055 + 328 C 11 dxz Ryd( 4d) 0.00024 + 329 C 11 dyz Ryd( 3d) 0.00042 + 330 C 11 dyz Ryd( 4d) 0.00026 + 331 C 11 dx2y2 Ryd( 3d) 0.00096 + 332 C 11 dx2y2 Ryd( 4d) 0.00065 + 333 C 11 dz2 Ryd( 4d) 0.00029 + 334 C 11 dz2 Ryd( 3d) 0.00033 + 335 C 11 f(0) Ryd( 4f) 0.00006 + 336 C 11 f(C1) Ryd( 4f) 0.00006 + 337 C 11 f(S1) Ryd( 4f) 0.00009 + 338 C 11 f(C2) Ryd( 4f) 0.00004 + 339 C 11 f(S2) Ryd( 4f) 0.00005 + 340 C 11 f(C3) Ryd( 4f) 0.00009 + 341 C 11 f(S3) Ryd( 4f) 0.00005 + + 342 C 12 S Cor( 1S) 1.99906 + 343 C 12 S Val( 2S) 0.90891 + 344 C 12 S Ryd( 3S) 0.00063 + 345 C 12 S Ryd( 4S) 0.00013 + 346 C 12 S Ryd( 5S) 0.00000 + 347 C 12 px Val( 2p) 1.04794 + 348 C 12 px Ryd( 3p) 0.00620 + 349 C 12 px Ryd( 4p) 0.00042 + 350 C 12 py Val( 2p) 1.07384 + 351 C 12 py Ryd( 3p) 0.00405 + 352 C 12 py Ryd( 4p) 0.00048 + 353 C 12 pz Val( 2p) 1.00022 + 354 C 12 pz Ryd( 3p) 0.00187 + 355 C 12 pz Ryd( 4p) 0.00011 + 356 C 12 dxy Ryd( 3d) 0.00091 + 357 C 12 dxy Ryd( 4d) 0.00059 + 358 C 12 dxz Ryd( 3d) 0.00048 + 359 C 12 dxz Ryd( 4d) 0.00016 + 360 C 12 dyz Ryd( 4d) 0.00008 + 361 C 12 dyz Ryd( 3d) 0.00039 + 362 C 12 dx2y2 Ryd( 3d) 0.00118 + 363 C 12 dx2y2 Ryd( 4d) 0.00078 + 364 C 12 dz2 Ryd( 3d) 0.00043 + 365 C 12 dz2 Ryd( 4d) 0.00013 + 366 C 12 f(0) Ryd( 4f) 0.00014 + 367 C 12 f(C1) Ryd( 4f) 0.00010 + 368 C 12 f(S1) Ryd( 4f) 0.00006 + 369 C 12 f(C2) Ryd( 4f) 0.00002 + 370 C 12 f(S2) Ryd( 4f) 0.00002 + 371 C 12 f(C3) Ryd( 4f) 0.00010 + 372 C 12 f(S3) Ryd( 4f) 0.00006 + + 373 C 13 S Cor( 1S) 1.99910 + 374 C 13 S Val( 2S) 0.96755 + 375 C 13 S Ryd( 3S) 0.00108 + 376 C 13 S Ryd( 4S) 0.00013 + 377 C 13 S Ryd( 5S) 0.00000 + 378 C 13 px Val( 2p) 1.06027 + 379 C 13 px Ryd( 3p) 0.00283 + 380 C 13 px Ryd( 4p) 0.00014 + 381 C 13 py Val( 2p) 1.14429 + 382 C 13 py Ryd( 3p) 0.00426 + 383 C 13 py Ryd( 4p) 0.00037 + 384 C 13 pz Val( 2p) 1.00196 + 385 C 13 pz Ryd( 3p) 0.00152 + 386 C 13 pz Ryd( 4p) 0.00062 + 387 C 13 dxy Ryd( 3d) 0.00238 + 388 C 13 dxy Ryd( 4d) 0.00065 + 389 C 13 dxz Ryd( 4d) 0.00018 + 390 C 13 dxz Ryd( 3d) 0.00025 + 391 C 13 dyz Ryd( 3d) 0.00039 + 392 C 13 dyz Ryd( 4d) 0.00010 + 393 C 13 dx2y2 Ryd( 3d) 0.00123 + 394 C 13 dx2y2 Ryd( 4d) 0.00050 + 395 C 13 dz2 Ryd( 3d) 0.00114 + 396 C 13 dz2 Ryd( 4d) 0.00003 + 397 C 13 f(0) Ryd( 4f) 0.00030 + 398 C 13 f(C1) Ryd( 4f) 0.00012 + 399 C 13 f(S1) Ryd( 4f) 0.00017 + 400 C 13 f(C2) Ryd( 4f) 0.00002 + 401 C 13 f(S2) Ryd( 4f) 0.00003 + 402 C 13 f(C3) Ryd( 4f) 0.00014 + 403 C 13 f(S3) Ryd( 4f) 0.00006 + + 404 C 14 S Cor( 1S) 1.99919 + 405 C 14 S Val( 2S) 0.97357 + 406 C 14 S Ryd( 3S) 0.00084 + 407 C 14 S Ryd( 4S) 0.00008 + 408 C 14 S Ryd( 5S) 0.00000 + 409 C 14 px Val( 2p) 1.09558 + 410 C 14 px Ryd( 3p) 0.00404 + 411 C 14 px Ryd( 4p) 0.00024 + 412 C 14 py Val( 2p) 1.11541 + 413 C 14 py Ryd( 3p) 0.00451 + 414 C 14 py Ryd( 4p) 0.00018 + 415 C 14 pz Val( 2p) 0.99654 + 416 C 14 pz Ryd( 3p) 0.00141 + 417 C 14 pz Ryd( 4p) 0.00040 + 418 C 14 dxy Ryd( 3d) 0.00109 + 419 C 14 dxy Ryd( 4d) 0.00069 + 420 C 14 dxz Ryd( 3d) 0.00023 + 421 C 14 dxz Ryd( 4d) 0.00020 + 422 C 14 dyz Ryd( 3d) 0.00023 + 423 C 14 dyz Ryd( 4d) 0.00016 + 424 C 14 dx2y2 Ryd( 3d) 0.00227 + 425 C 14 dx2y2 Ryd( 4d) 0.00046 + 426 C 14 dz2 Ryd( 3d) 0.00079 + 427 C 14 dz2 Ryd( 4d) 0.00008 + 428 C 14 f(0) Ryd( 4f) 0.00027 + 429 C 14 f(C1) Ryd( 4f) 0.00017 + 430 C 14 f(S1) Ryd( 4f) 0.00019 + 431 C 14 f(C2) Ryd( 4f) 0.00001 + 432 C 14 f(S2) Ryd( 4f) 0.00002 + 433 C 14 f(C3) Ryd( 4f) 0.00009 + 434 C 14 f(S3) Ryd( 4f) 0.00005 + + 435 C 15 S Cor( 1S) 1.99918 + 436 C 15 S Val( 2S) 0.97592 + 437 C 15 S Ryd( 3S) 0.00088 + 438 C 15 S Ryd( 4S) 0.00010 + 439 C 15 S Ryd( 5S) 0.00000 + 440 C 15 px Val( 2p) 1.16280 + 441 C 15 px Ryd( 3p) 0.00478 + 442 C 15 px Ryd( 4p) 0.00020 + 443 C 15 py Val( 2p) 1.04956 + 444 C 15 py Ryd( 3p) 0.00395 + 445 C 15 py Ryd( 4p) 0.00032 + 446 C 15 pz Val( 2p) 1.00094 + 447 C 15 pz Ryd( 3p) 0.00176 + 448 C 15 pz Ryd( 4p) 0.00048 + 449 C 15 dxy Ryd( 3d) 0.00190 + 450 C 15 dxy Ryd( 4d) 0.00058 + 451 C 15 dxz Ryd( 3d) 0.00033 + 452 C 15 dxz Ryd( 4d) 0.00012 + 453 C 15 dyz Ryd( 4d) 0.00012 + 454 C 15 dyz Ryd( 3d) 0.00024 + 455 C 15 dx2y2 Ryd( 3d) 0.00114 + 456 C 15 dx2y2 Ryd( 4d) 0.00078 + 457 C 15 dz2 Ryd( 3d) 0.00085 + 458 C 15 dz2 Ryd( 4d) 0.00009 + 459 C 15 f(0) Ryd( 4f) 0.00024 + 460 C 15 f(C1) Ryd( 4f) 0.00022 + 461 C 15 f(S1) Ryd( 4f) 0.00013 + 462 C 15 f(C2) Ryd( 4f) 0.00001 + 463 C 15 f(S2) Ryd( 4f) 0.00001 + 464 C 15 f(C3) Ryd( 4f) 0.00008 + 465 C 15 f(S3) Ryd( 4f) 0.00005 + + 466 C 16 S Cor( 1S) 1.99919 + 467 C 16 S Val( 2S) 0.97352 + 468 C 16 S Ryd( 3S) 0.00084 + 469 C 16 S Ryd( 4S) 0.00008 + 470 C 16 S Ryd( 5S) 0.00000 + 471 C 16 px Val( 2p) 1.05985 + 472 C 16 px Ryd( 3p) 0.00381 + 473 C 16 px Ryd( 4p) 0.00025 + 474 C 16 py Val( 2p) 1.15181 + 475 C 16 py Ryd( 3p) 0.00475 + 476 C 16 py Ryd( 4p) 0.00017 + 477 C 16 pz Val( 2p) 0.99612 + 478 C 16 pz Ryd( 3p) 0.00141 + 479 C 16 pz Ryd( 4p) 0.00040 + 480 C 16 dxy Ryd( 3d) 0.00165 + 481 C 16 dxy Ryd( 4d) 0.00042 + 482 C 16 dxz Ryd( 4d) 0.00017 + 483 C 16 dxz Ryd( 3d) 0.00021 + 484 C 16 dyz Ryd( 3d) 0.00031 + 485 C 16 dyz Ryd( 4d) 0.00014 + 486 C 16 dx2y2 Ryd( 3d) 0.00171 + 487 C 16 dx2y2 Ryd( 4d) 0.00074 + 488 C 16 dz2 Ryd( 3d) 0.00078 + 489 C 16 dz2 Ryd( 4d) 0.00008 + 490 C 16 f(0) Ryd( 4f) 0.00026 + 491 C 16 f(C1) Ryd( 4f) 0.00015 + 492 C 16 f(S1) Ryd( 4f) 0.00021 + 493 C 16 f(C2) Ryd( 4f) 0.00002 + 494 C 16 f(S2) Ryd( 4f) 0.00001 + 495 C 16 f(C3) Ryd( 4f) 0.00008 + 496 C 16 f(S3) Ryd( 4f) 0.00005 + + 497 C 17 S Cor( 1S) 1.99910 + 498 C 17 S Val( 2S) 0.96747 + 499 C 17 S Ryd( 3S) 0.00109 + 500 C 17 S Ryd( 4S) 0.00014 + 501 C 17 S Ryd( 5S) 0.00000 + 502 C 17 px Val( 2p) 1.09984 + 503 C 17 px Ryd( 3p) 0.00331 + 504 C 17 px Ryd( 4p) 0.00017 + 505 C 17 py Val( 2p) 1.10414 + 506 C 17 py Ryd( 3p) 0.00377 + 507 C 17 py Ryd( 4p) 0.00032 + 508 C 17 pz Val( 2p) 1.00285 + 509 C 17 pz Ryd( 3p) 0.00149 + 510 C 17 pz Ryd( 4p) 0.00058 + 511 C 17 dxy Ryd( 3d) 0.00137 + 512 C 17 dxy Ryd( 4d) 0.00075 + 513 C 17 dxz Ryd( 4d) 0.00022 + 514 C 17 dxz Ryd( 3d) 0.00023 + 515 C 17 dyz Ryd( 3d) 0.00035 + 516 C 17 dyz Ryd( 4d) 0.00012 + 517 C 17 dx2y2 Ryd( 3d) 0.00224 + 518 C 17 dx2y2 Ryd( 4d) 0.00041 + 519 C 17 dz2 Ryd( 3d) 0.00115 + 520 C 17 dz2 Ryd( 4d) 0.00003 + 521 C 17 f(0) Ryd( 4f) 0.00029 + 522 C 17 f(C1) Ryd( 4f) 0.00011 + 523 C 17 f(S1) Ryd( 4f) 0.00018 + 524 C 17 f(C2) Ryd( 4f) 0.00001 + 525 C 17 f(S2) Ryd( 4f) 0.00004 + 526 C 17 f(C3) Ryd( 4f) 0.00013 + 527 C 17 f(S3) Ryd( 4f) 0.00008 + + 528 C 18 S Cor( 1S) 1.99911 + 529 C 18 S Val( 2S) 0.96677 + 530 C 18 S Ryd( 3S) 0.00093 + 531 C 18 S Ryd( 4S) 0.00012 + 532 C 18 S Ryd( 5S) 0.00000 + 533 C 18 px Val( 2p) 1.10247 + 534 C 18 px Ryd( 3p) 0.00342 + 535 C 18 px Ryd( 4p) 0.00018 + 536 C 18 py Val( 2p) 1.07746 + 537 C 18 py Ryd( 3p) 0.00326 + 538 C 18 py Ryd( 4p) 0.00028 + 539 C 18 pz Val( 2p) 1.02956 + 540 C 18 pz Ryd( 3p) 0.00183 + 541 C 18 pz Ryd( 4p) 0.00038 + 542 C 18 dxy Ryd( 3d) 0.00105 + 543 C 18 dxy Ryd( 4d) 0.00062 + 544 C 18 dxz Ryd( 3d) 0.00055 + 545 C 18 dxz Ryd( 4d) 0.00033 + 546 C 18 dyz Ryd( 3d) 0.00101 + 547 C 18 dyz Ryd( 4d) 0.00014 + 548 C 18 dx2y2 Ryd( 3d) 0.00202 + 549 C 18 dx2y2 Ryd( 4d) 0.00038 + 550 C 18 dz2 Ryd( 3d) 0.00074 + 551 C 18 dz2 Ryd( 4d) 0.00007 + 552 C 18 f(0) Ryd( 4f) 0.00022 + 553 C 18 f(C1) Ryd( 4f) 0.00009 + 554 C 18 f(S1) Ryd( 4f) 0.00025 + 555 C 18 f(C2) Ryd( 4f) 0.00010 + 556 C 18 f(S2) Ryd( 4f) 0.00012 + 557 C 18 f(C3) Ryd( 4f) 0.00011 + 558 C 18 f(S3) Ryd( 4f) 0.00005 + + 559 C 19 S Cor( 1S) 1.99913 + 560 C 19 S Val( 2S) 0.96946 + 561 C 19 S Ryd( 3S) 0.00087 + 562 C 19 S Ryd( 4S) 0.00011 + 563 C 19 S Ryd( 5S) 0.00000 + 564 C 19 px Val( 2p) 1.04978 + 565 C 19 px Ryd( 3p) 0.00407 + 566 C 19 px Ryd( 4p) 0.00022 + 567 C 19 py Val( 2p) 1.10707 + 568 C 19 py Ryd( 3p) 0.00375 + 569 C 19 py Ryd( 4p) 0.00024 + 570 C 19 pz Val( 2p) 1.01419 + 571 C 19 pz Ryd( 3p) 0.00239 + 572 C 19 pz Ryd( 4p) 0.00038 + 573 C 19 dxy Ryd( 3d) 0.00173 + 574 C 19 dxy Ryd( 4d) 0.00053 + 575 C 19 dxz Ryd( 3d) 0.00073 + 576 C 19 dxz Ryd( 4d) 0.00029 + 577 C 19 dyz Ryd( 3d) 0.00074 + 578 C 19 dyz Ryd( 4d) 0.00018 + 579 C 19 dx2y2 Ryd( 3d) 0.00118 + 580 C 19 dx2y2 Ryd( 4d) 0.00038 + 581 C 19 dz2 Ryd( 3d) 0.00065 + 582 C 19 dz2 Ryd( 4d) 0.00007 + 583 C 19 f(0) Ryd( 4f) 0.00024 + 584 C 19 f(C1) Ryd( 4f) 0.00009 + 585 C 19 f(S1) Ryd( 4f) 0.00022 + 586 C 19 f(C2) Ryd( 4f) 0.00012 + 587 C 19 f(S2) Ryd( 4f) 0.00009 + 588 C 19 f(C3) Ryd( 4f) 0.00009 + 589 C 19 f(S3) Ryd( 4f) 0.00007 + + 590 H 20 S Val( 1S) 0.78935 + 591 H 20 S Ryd( 2S) 0.00139 + 592 H 20 S Ryd( 3S) 0.00020 + 593 H 20 px Ryd( 2p) 0.00021 + 594 H 20 py Ryd( 2p) 0.00018 + 595 H 20 pz Ryd( 2p) 0.00018 + + 596 H 21 S Val( 1S) 0.78876 + 597 H 21 S Ryd( 2S) 0.00046 + 598 H 21 S Ryd( 3S) 0.00018 + 599 H 21 px Ryd( 2p) 0.00009 + 600 H 21 py Ryd( 2p) 0.00042 + 601 H 21 pz Ryd( 2p) 0.00015 + + 602 H 22 S Val( 1S) 0.79088 + 603 H 22 S Ryd( 2S) 0.00035 + 604 H 22 S Ryd( 3S) 0.00017 + 605 H 22 px Ryd( 2p) 0.00039 + 606 H 22 py Ryd( 2p) 0.00016 + 607 H 22 pz Ryd( 2p) 0.00011 + + 608 H 23 S Val( 1S) 0.78877 + 609 H 23 S Ryd( 2S) 0.00033 + 610 H 23 S Ryd( 3S) 0.00019 + 611 H 23 px Ryd( 2p) 0.00033 + 612 H 23 py Ryd( 2p) 0.00018 + 613 H 23 pz Ryd( 2p) 0.00016 + + 614 H 24 S Val( 1S) 0.78703 + 615 H 24 S Ryd( 2S) 0.00051 + 616 H 24 S Ryd( 3S) 0.00017 + 617 H 24 px Ryd( 2p) 0.00013 + 618 H 24 py Ryd( 2p) 0.00044 + 619 H 24 pz Ryd( 2p) 0.00018 + + 620 H 25 S Val( 1S) 0.78862 + 621 H 25 S Ryd( 2S) 0.00129 + 622 H 25 S Ryd( 3S) 0.00018 + 623 H 25 px Ryd( 2p) 0.00017 + 624 H 25 py Ryd( 2p) 0.00019 + 625 H 25 pz Ryd( 2p) 0.00017 + + 626 H 26 S Val( 1S) 0.78913 + 627 H 26 S Ryd( 2S) 0.00095 + 628 H 26 S Ryd( 3S) 0.00019 + 629 H 26 px Ryd( 2p) 0.00014 + 630 H 26 py Ryd( 2p) 0.00021 + 631 H 26 pz Ryd( 2p) 0.00017 + + 632 H 27 S Val( 1S) 0.79171 + 633 H 27 S Ryd( 2S) 0.00108 + 634 H 27 S Ryd( 3S) 0.00019 + 635 H 27 px Ryd( 2p) 0.00014 + 636 H 27 py Ryd( 2p) 0.00027 + 637 H 27 pz Ryd( 2p) 0.00014 + + 638 H 28 S Val( 1S) 0.79021 + 639 H 28 S Ryd( 2S) 0.00036 + 640 H 28 S Ryd( 3S) 0.00019 + 641 H 28 px Ryd( 2p) 0.00024 + 642 H 28 py Ryd( 2p) 0.00030 + 643 H 28 pz Ryd( 2p) 0.00011 + + 644 H 29 S Val( 1S) 0.79027 + 645 H 29 S Ryd( 2S) 0.00037 + 646 H 29 S Ryd( 3S) 0.00018 + 647 H 29 px Ryd( 2p) 0.00046 + 648 H 29 py Ryd( 2p) 0.00009 + 649 H 29 pz Ryd( 2p) 0.00011 + + 650 H 30 S Val( 1S) 0.79033 + 651 H 30 S Ryd( 2S) 0.00036 + 652 H 30 S Ryd( 3S) 0.00019 + 653 H 30 px Ryd( 2p) 0.00013 + 654 H 30 py Ryd( 2p) 0.00041 + 655 H 30 pz Ryd( 2p) 0.00011 + + 656 H 31 S Val( 1S) 0.79211 + 657 H 31 S Ryd( 2S) 0.00092 + 658 H 31 S Ryd( 3S) 0.00020 + 659 H 31 px Ryd( 2p) 0.00018 + 660 H 31 py Ryd( 2p) 0.00023 + 661 H 31 pz Ryd( 2p) 0.00014 + + 662 H 32 S Val( 1S) 0.78751 + 663 H 32 S Ryd( 2S) 0.00049 + 664 H 32 S Ryd( 3S) 0.00015 + 665 H 32 px Ryd( 2p) 0.00027 + 666 H 32 py Ryd( 2p) 0.00024 + 667 H 32 pz Ryd( 2p) 0.00020 + + 668 H 33 S Val( 1S) 0.78643 + 669 H 33 S Ryd( 2S) 0.00045 + 670 H 33 S Ryd( 3S) 0.00017 + 671 H 33 px Ryd( 2p) 0.00016 + 672 H 33 py Ryd( 2p) 0.00035 + 673 H 33 pz Ryd( 2p) 0.00020 + + WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 0.22988 1.99879 3.75481 0.01652 5.77012 + C 2 -0.19919 1.99902 4.17871 0.02147 6.19919 + C 3 -0.17879 1.99910 4.15977 0.01991 6.17879 + C 4 -0.20723 1.99919 4.18930 0.01875 6.20723 + C 5 -0.20180 1.99920 4.18275 0.01985 6.20180 + C 6 -0.20767 1.99919 4.18937 0.01911 6.20767 + C 7 -0.16519 1.99912 4.14623 0.01983 6.16519 + C 8 -0.20246 1.99901 4.18251 0.02094 6.20246 + C 9 -0.17197 1.99911 4.15423 0.01863 6.17197 + C 10 -0.19357 1.99910 4.17684 0.01763 6.19357 + C 11 -0.03820 1.99907 4.01936 0.01977 6.03820 + C 12 -0.04949 1.99906 4.03091 0.01952 6.04949 + C 13 -0.19186 1.99910 4.17407 0.01868 6.19186 + C 14 -0.19899 1.99919 4.18110 0.01870 6.19899 + C 15 -0.20782 1.99918 4.18923 0.01941 6.20782 + C 16 -0.19920 1.99919 4.18131 0.01870 6.19920 + C 17 -0.19196 1.99910 4.17430 0.01857 6.19196 + C 18 -0.19359 1.99911 4.17626 0.01823 6.19359 + C 19 -0.15909 1.99913 4.14050 0.01946 6.15909 + H 20 0.20850 0.00000 0.78935 0.00215 0.79150 + H 21 0.20993 0.00000 0.78876 0.00130 0.79007 + H 22 0.20793 0.00000 0.79088 0.00119 0.79207 + H 23 0.21005 0.00000 0.78877 0.00118 0.78995 + H 24 0.21155 0.00000 0.78703 0.00143 0.78845 + H 25 0.20937 0.00000 0.78862 0.00201 0.79063 + H 26 0.20921 0.00000 0.78913 0.00166 0.79079 + H 27 0.20647 0.00000 0.79171 0.00182 0.79353 + H 28 0.20859 0.00000 0.79021 0.00120 0.79141 + H 29 0.20852 0.00000 0.79027 0.00121 0.79148 + H 30 0.20847 0.00000 0.79033 0.00120 0.79153 + H 31 0.20622 0.00000 0.79211 0.00167 0.79378 + H 32 0.21113 0.00000 0.78751 0.00136 0.78887 + H 33 0.21225 0.00000 0.78643 0.00132 0.78775 + ======================================================================= + * Total * 0.00000 37.98296 89.63268 0.38436 128.00000 + + Natural Population + -------------------------------------------------------- + Core 37.98296 ( 99.9552% of 38) + Valence 89.63268 ( 99.5919% of 90) + Natural Minimal Basis 127.61564 ( 99.6997% of 128) + Natural Rydberg Basis 0.38436 ( 0.3003% of 128) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.97)2p( 2.78)3p( 0.01) + C 2 [core]2S( 0.93)2p( 3.24)3p( 0.01) + C 3 [core]2S( 0.97)2p( 3.18)3p( 0.01)3d( 0.01) + C 4 [core]2S( 0.98)2p( 3.21)3p( 0.01) + C 5 [core]2S( 0.98)2p( 3.20)3p( 0.01) + C 6 [core]2S( 0.98)2p( 3.21)3p( 0.01) + C 7 [core]2S( 0.97)2p( 3.17)3p( 0.01)3d( 0.01) + C 8 [core]2S( 0.93)2p( 3.25)3p( 0.01) + C 9 [core]2S( 0.97)2p( 3.18)3p( 0.01)3d( 0.01) + C 10 [core]2S( 0.97)2p( 3.21)3p( 0.01)3d( 0.01) + C 11 [core]2S( 0.91)2p( 3.11)3p( 0.01) + C 12 [core]2S( 0.91)2p( 3.12)3p( 0.01) + C 13 [core]2S( 0.97)2p( 3.21)3p( 0.01)3d( 0.01) + C 14 [core]2S( 0.97)2p( 3.21)3p( 0.01) + C 15 [core]2S( 0.98)2p( 3.21)3p( 0.01) + C 16 [core]2S( 0.97)2p( 3.21)3p( 0.01) + C 17 [core]2S( 0.97)2p( 3.21)3p( 0.01)3d( 0.01) + C 18 [core]2S( 0.97)2p( 3.21)3p( 0.01)3d( 0.01) + C 19 [core]2S( 0.97)2p( 3.17)3p( 0.01)3d( 0.01) + H 20 1S( 0.79) + H 21 1S( 0.79) + H 22 1S( 0.79) + H 23 1S( 0.79) + H 24 1S( 0.79) + H 25 1S( 0.79) + H 26 1S( 0.79) + H 27 1S( 0.79) + H 28 1S( 0.79) + H 29 1S( 0.79) + H 30 1S( 0.79) + H 31 1S( 0.79) + H 32 1S( 0.79) + H 33 1S( 0.79) + + + *************************************************** + ******* Alpha spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 C 1 S Cor( 1S) 0.99960 -10.06168 + 2 C 1 S Val( 2S) 0.55152 -0.26156 + 3 C 1 S Ryd( 4S) 0.00080 1.61343 + 4 C 1 S Ryd( 3S) 0.00004 1.35399 + 5 C 1 S Ryd( 5S) 0.00000 20.96877 + 6 C 1 px Val( 2p) 0.48157 0.02726 + 7 C 1 px Ryd( 3p) 0.00130 0.99483 + 8 C 1 px Ryd( 4p) 0.00005 3.13265 + 9 C 1 py Val( 2p) 0.80919 -0.15752 + 10 C 1 py Ryd( 3p) 0.00447 0.62535 + 11 C 1 py Ryd( 4p) 0.00004 2.33868 + 12 C 1 pz Val( 2p) 0.72062 -0.15509 + 13 C 1 pz Ryd( 3p) 0.00192 0.58206 + 14 C 1 pz Ryd( 4p) 0.00009 1.63909 + 15 C 1 dxy Ryd( 4d) 0.00037 3.40913 + 16 C 1 dxy Ryd( 3d) 0.00003 3.02381 + 17 C 1 dxz Ryd( 4d) 0.00025 2.98193 + 18 C 1 dxz Ryd( 3d) 0.00002 2.78034 + 19 C 1 dyz Ryd( 4d) 0.00008 2.61840 + 20 C 1 dyz Ryd( 3d) 0.00005 2.30331 + 21 C 1 dx2y2 Ryd( 4d) 0.00018 3.44618 + 22 C 1 dx2y2 Ryd( 3d) 0.00004 3.38619 + 23 C 1 dz2 Ryd( 4d) 0.00020 3.01020 + 24 C 1 dz2 Ryd( 3d) 0.00004 2.69930 + 25 C 1 f(0) Ryd( 4f) 0.00010 3.14943 + 26 C 1 f(C1) Ryd( 4f) 0.00003 3.73107 + 27 C 1 f(S1) Ryd( 4f) 0.00003 2.94675 + 28 C 1 f(C2) Ryd( 4f) 0.00007 3.44570 + 29 C 1 f(S2) Ryd( 4f) 0.00002 3.42346 + 30 C 1 f(C3) Ryd( 4f) 0.00009 3.99999 + 31 C 1 f(S3) Ryd( 4f) 0.00011 4.09444 + + 32 C 2 S Cor( 1S) 0.99952 -10.03824 + 33 C 2 S Val( 2S) 0.46157 -0.19764 + 34 C 2 S Ryd( 4S) 0.00102 1.48390 + 35 C 2 S Ryd( 3S) 0.00006 1.39386 + 36 C 2 S Ryd( 5S) 0.00000 21.29331 + 37 C 2 px Val( 2p) 0.55027 -0.09094 + 38 C 2 px Ryd( 3p) 0.00364 1.14115 + 39 C 2 px Ryd( 4p) 0.00029 1.63905 + 40 C 2 py Val( 2p) 0.52783 -0.07858 + 41 C 2 py Ryd( 3p) 0.00197 1.07843 + 42 C 2 py Ryd( 4p) 0.00022 1.46405 + 43 C 2 pz Val( 2p) 0.48005 -0.10101 + 44 C 2 pz Ryd( 3p) 0.00080 0.78717 + 45 C 2 pz Ryd( 4p) 0.00018 1.27388 + 46 C 2 dxy Ryd( 3d) 0.00069 1.85099 + 47 C 2 dxy Ryd( 4d) 0.00034 3.68193 + 48 C 2 dxz Ryd( 3d) 0.00044 1.32832 + 49 C 2 dxz Ryd( 4d) 0.00015 3.21599 + 50 C 2 dyz Ryd( 3d) 0.00021 1.42825 + 51 C 2 dyz Ryd( 4d) 0.00016 3.27133 + 52 C 2 dx2y2 Ryd( 3d) 0.00066 1.67608 + 53 C 2 dx2y2 Ryd( 4d) 0.00059 3.62625 + 54 C 2 dz2 Ryd( 3d) 0.00016 1.50826 + 55 C 2 dz2 Ryd( 4d) 0.00013 3.32781 + 56 C 2 f(0) Ryd( 4f) 0.00007 3.59862 + 57 C 2 f(C1) Ryd( 4f) 0.00004 3.65955 + 58 C 2 f(S1) Ryd( 4f) 0.00005 3.54984 + 59 C 2 f(C2) Ryd( 4f) 0.00003 3.72745 + 60 C 2 f(S2) Ryd( 4f) 0.00003 3.68773 + 61 C 2 f(C3) Ryd( 4f) 0.00003 4.16366 + 62 C 2 f(S3) Ryd( 4f) 0.00003 4.29329 + + 63 C 3 S Cor( 1S) 0.99957 -10.02982 + 64 C 3 S Val( 2S) 0.49619 -0.22693 + 65 C 3 S Ryd( 4S) 0.00106 1.47812 + 66 C 3 S Ryd( 3S) 0.00007 1.25432 + 67 C 3 S Ryd( 5S) 0.00000 21.36601 + 68 C 3 px Val( 2p) 0.56959 -0.06980 + 69 C 3 px Ryd( 3p) 0.00198 1.17106 + 70 C 3 px Ryd( 4p) 0.00013 1.96842 + 71 C 3 py Val( 2p) 0.53974 -0.06678 + 72 C 3 py Ryd( 3p) 0.00154 0.96128 + 73 C 3 py Ryd( 4p) 0.00017 2.43039 + 74 C 3 pz Val( 2p) 0.58036 -0.12208 + 75 C 3 pz Ryd( 3p) 0.00142 0.72646 + 76 C 3 pz Ryd( 4p) 0.00031 1.46418 + 77 C 3 dxy Ryd( 3d) 0.00064 1.84356 + 78 C 3 dxy Ryd( 4d) 0.00023 3.51715 + 79 C 3 dxz Ryd( 3d) 0.00029 1.46651 + 80 C 3 dxz Ryd( 4d) 0.00014 3.01854 + 81 C 3 dyz Ryd( 3d) 0.00044 1.49290 + 82 C 3 dyz Ryd( 4d) 0.00007 3.12800 + 83 C 3 dx2y2 Ryd( 3d) 0.00113 1.59155 + 84 C 3 dx2y2 Ryd( 4d) 0.00026 3.33286 + 85 C 3 dz2 Ryd( 3d) 0.00039 1.47486 + 86 C 3 dz2 Ryd( 4d) 0.00003 3.14630 + 87 C 3 f(0) Ryd( 4f) 0.00009 3.47656 + 88 C 3 f(C1) Ryd( 4f) 0.00005 3.41018 + 89 C 3 f(S1) Ryd( 4f) 0.00012 3.44340 + 90 C 3 f(C2) Ryd( 4f) 0.00005 3.60439 + 91 C 3 f(S2) Ryd( 4f) 0.00004 3.59067 + 92 C 3 f(C3) Ryd( 4f) 0.00003 3.91919 + 93 C 3 f(S3) Ryd( 4f) 0.00009 4.09022 + + 94 C 4 S Cor( 1S) 0.99960 -10.02332 + 95 C 4 S Val( 2S) 0.48527 -0.21605 + 96 C 4 S Ryd( 3S) 0.00048 1.12496 + 97 C 4 S Ryd( 4S) 0.00006 1.31245 + 98 C 4 S Ryd( 5S) 0.00000 21.49170 + 99 C 4 px Val( 2p) 0.52095 -0.05960 + 100 C 4 px Ryd( 3p) 0.00186 0.92453 + 101 C 4 px Ryd( 4p) 0.00013 2.28249 + 102 C 4 py Val( 2p) 0.56851 -0.06739 + 103 C 4 py Ryd( 3p) 0.00221 1.08091 + 104 C 4 py Ryd( 4p) 0.00010 1.99523 + 105 C 4 pz Val( 2p) 0.47876 -0.10064 + 106 C 4 pz Ryd( 3p) 0.00080 0.70296 + 107 C 4 pz Ryd( 4p) 0.00016 1.44827 + 108 C 4 dxy Ryd( 3d) 0.00097 1.72602 + 109 C 4 dxy Ryd( 4d) 0.00019 3.17417 + 110 C 4 dxz Ryd( 3d) 0.00027 1.61245 + 111 C 4 dxz Ryd( 4d) 0.00012 2.96343 + 112 C 4 dyz Ryd( 3d) 0.00030 1.56254 + 113 C 4 dyz Ryd( 4d) 0.00013 2.88063 + 114 C 4 dx2y2 Ryd( 3d) 0.00051 1.94573 + 115 C 4 dx2y2 Ryd( 4d) 0.00035 3.38385 + 116 C 4 dz2 Ryd( 3d) 0.00030 1.59970 + 117 C 4 dz2 Ryd( 4d) 0.00006 2.99563 + 118 C 4 f(0) Ryd( 4f) 0.00011 3.46495 + 119 C 4 f(C1) Ryd( 4f) 0.00007 3.57253 + 120 C 4 f(S1) Ryd( 4f) 0.00008 3.30447 + 121 C 4 f(C2) Ryd( 4f) 0.00005 3.56525 + 122 C 4 f(S2) Ryd( 4f) 0.00003 3.62285 + 123 C 4 f(C3) Ryd( 4f) 0.00002 3.89012 + 124 C 4 f(S3) Ryd( 4f) 0.00005 4.16342 + + 125 C 5 S Cor( 1S) 0.99960 -10.02670 + 126 C 5 S Val( 2S) 0.49379 -0.23020 + 127 C 5 S Ryd( 3S) 0.00044 1.08357 + 128 C 5 S Ryd( 4S) 0.00005 1.41952 + 129 C 5 S Ryd( 5S) 0.00000 21.43300 + 130 C 5 px Val( 2p) 0.57409 -0.06583 + 131 C 5 px Ryd( 3p) 0.00226 1.07569 + 132 C 5 px Ryd( 4p) 0.00013 2.10973 + 133 C 5 py Val( 2p) 0.54361 -0.06806 + 134 C 5 py Ryd( 3p) 0.00207 0.94418 + 135 C 5 py Ryd( 4p) 0.00018 2.14034 + 136 C 5 pz Val( 2p) 0.57877 -0.12210 + 137 C 5 pz Ryd( 3p) 0.00171 0.66412 + 138 C 5 pz Ryd( 4p) 0.00029 1.46240 + 139 C 5 dxy Ryd( 3d) 0.00060 1.78355 + 140 C 5 dxy Ryd( 4d) 0.00034 3.35684 + 141 C 5 dxz Ryd( 3d) 0.00032 1.40342 + 142 C 5 dxz Ryd( 4d) 0.00010 2.92248 + 143 C 5 dyz Ryd( 3d) 0.00029 1.52299 + 144 C 5 dyz Ryd( 4d) 0.00010 3.10751 + 145 C 5 dx2y2 Ryd( 3d) 0.00077 1.70560 + 146 C 5 dx2y2 Ryd( 4d) 0.00029 3.29743 + 147 C 5 dz2 Ryd( 3d) 0.00022 1.52103 + 148 C 5 dz2 Ryd( 4d) 0.00009 3.09900 + 149 C 5 f(0) Ryd( 4f) 0.00007 3.42836 + 150 C 5 f(C1) Ryd( 4f) 0.00008 3.46483 + 151 C 5 f(S1) Ryd( 4f) 0.00010 3.47449 + 152 C 5 f(C2) Ryd( 4f) 0.00004 3.61227 + 153 C 5 f(S2) Ryd( 4f) 0.00003 3.54046 + 154 C 5 f(C3) Ryd( 4f) 0.00002 3.84100 + 155 C 5 f(S3) Ryd( 4f) 0.00004 4.11994 + + 156 C 6 S Cor( 1S) 0.99959 -10.02261 + 157 C 6 S Val( 2S) 0.48534 -0.21560 + 158 C 6 S Ryd( 3S) 0.00047 1.11277 + 159 C 6 S Ryd( 4S) 0.00004 1.37610 + 160 C 6 S Ryd( 5S) 0.00000 21.43036 + 161 C 6 px Val( 2p) 0.55963 -0.06156 + 162 C 6 px Ryd( 3p) 0.00222 1.06920 + 163 C 6 px Ryd( 4p) 0.00012 2.09749 + 164 C 6 py Val( 2p) 0.52869 -0.06298 + 165 C 6 py Ryd( 3p) 0.00184 0.98076 + 166 C 6 py Ryd( 4p) 0.00012 2.12682 + 167 C 6 pz Val( 2p) 0.47924 -0.10036 + 168 C 6 pz Ryd( 3p) 0.00077 0.73346 + 169 C 6 pz Ryd( 4p) 0.00017 1.40226 + 170 C 6 dxy Ryd( 3d) 0.00067 1.78903 + 171 C 6 dxy Ryd( 4d) 0.00034 3.48019 + 172 C 6 dxz Ryd( 3d) 0.00024 1.42655 + 173 C 6 dxz Ryd( 4d) 0.00015 2.99887 + 174 C 6 dyz Ryd( 3d) 0.00031 1.46977 + 175 C 6 dyz Ryd( 4d) 0.00012 3.09187 + 176 C 6 dx2y2 Ryd( 3d) 0.00089 1.64318 + 177 C 6 dx2y2 Ryd( 4d) 0.00028 3.31472 + 178 C 6 dz2 Ryd( 3d) 0.00034 1.46164 + 179 C 6 dz2 Ryd( 4d) 0.00006 3.13147 + 180 C 6 f(0) Ryd( 4f) 0.00011 3.46597 + 181 C 6 f(C1) Ryd( 4f) 0.00006 3.43150 + 182 C 6 f(S1) Ryd( 4f) 0.00008 3.44727 + 183 C 6 f(C2) Ryd( 4f) 0.00003 3.62428 + 184 C 6 f(S2) Ryd( 4f) 0.00005 3.55853 + 185 C 6 f(C3) Ryd( 4f) 0.00003 3.88370 + 186 C 6 f(S3) Ryd( 4f) 0.00005 4.17299 + + 187 C 7 S Cor( 1S) 0.99957 -10.02722 + 188 C 7 S Val( 2S) 0.49402 -0.22325 + 189 C 7 S Ryd( 3S) 0.00051 1.28032 + 190 C 7 S Ryd( 4S) 0.00007 1.63204 + 191 C 7 S Ryd( 5S) 0.00000 21.17620 + 192 C 7 px Val( 2p) 0.52206 -0.06020 + 193 C 7 px Ryd( 3p) 0.00219 1.02042 + 194 C 7 px Ryd( 4p) 0.00012 2.58167 + 195 C 7 py Val( 2p) 0.58376 -0.07098 + 196 C 7 py Ryd( 3p) 0.00223 1.06616 + 197 C 7 py Ryd( 4p) 0.00012 2.24077 + 198 C 7 pz Val( 2p) 0.56973 -0.11974 + 199 C 7 pz Ryd( 3p) 0.00146 0.67452 + 200 C 7 pz Ryd( 4p) 0.00021 1.55465 + 201 C 7 dxy Ryd( 3d) 0.00106 1.62428 + 202 C 7 dxy Ryd( 4d) 0.00021 3.26902 + 203 C 7 dxz Ryd( 3d) 0.00034 1.50206 + 204 C 7 dxz Ryd( 4d) 0.00012 3.05431 + 205 C 7 dyz Ryd( 3d) 0.00027 1.50077 + 206 C 7 dyz Ryd( 4d) 0.00010 2.96841 + 207 C 7 dx2y2 Ryd( 3d) 0.00053 1.90932 + 208 C 7 dx2y2 Ryd( 4d) 0.00034 3.49814 + 209 C 7 dz2 Ryd( 3d) 0.00035 1.51277 + 210 C 7 dz2 Ryd( 4d) 0.00003 3.10698 + 211 C 7 f(0) Ryd( 4f) 0.00012 3.44226 + 212 C 7 f(C1) Ryd( 4f) 0.00007 3.57530 + 213 C 7 f(S1) Ryd( 4f) 0.00010 3.29630 + 214 C 7 f(C2) Ryd( 4f) 0.00004 3.57923 + 215 C 7 f(S2) Ryd( 4f) 0.00004 3.59786 + 216 C 7 f(C3) Ryd( 4f) 0.00002 3.91904 + 217 C 7 f(S3) Ryd( 4f) 0.00007 4.15558 + + 218 C 8 S Cor( 1S) 0.99952 -10.03719 + 219 C 8 S Val( 2S) 0.46062 -0.19492 + 220 C 8 S Ryd( 4S) 0.00102 1.49164 + 221 C 8 S Ryd( 3S) 0.00005 1.39862 + 222 C 8 S Ryd( 5S) 0.00000 21.30279 + 223 C 8 px Val( 2p) 0.55277 -0.09071 + 224 C 8 px Ryd( 3p) 0.00377 1.13657 + 225 C 8 px Ryd( 4p) 0.00028 1.69960 + 226 C 8 py Val( 2p) 0.52062 -0.07982 + 227 C 8 py Ryd( 3p) 0.00164 1.02534 + 228 C 8 py Ryd( 4p) 0.00020 1.50308 + 229 C 8 pz Val( 2p) 0.48472 -0.09779 + 230 C 8 pz Ryd( 3p) 0.00089 0.79462 + 231 C 8 pz Ryd( 4p) 0.00019 1.34141 + 232 C 8 dxy Ryd( 3d) 0.00060 1.72816 + 233 C 8 dxy Ryd( 4d) 0.00040 3.57971 + 234 C 8 dxz Ryd( 3d) 0.00054 1.39659 + 235 C 8 dxz Ryd( 4d) 0.00016 3.22041 + 236 C 8 dyz Ryd( 3d) 0.00020 1.54190 + 237 C 8 dyz Ryd( 4d) 0.00013 3.33832 + 238 C 8 dx2y2 Ryd( 3d) 0.00065 1.88349 + 239 C 8 dx2y2 Ryd( 4d) 0.00049 3.65221 + 240 C 8 dz2 Ryd( 3d) 0.00016 1.51942 + 241 C 8 dz2 Ryd( 4d) 0.00014 3.26342 + 242 C 8 f(0) Ryd( 4f) 0.00006 3.65191 + 243 C 8 f(C1) Ryd( 4f) 0.00003 3.71869 + 244 C 8 f(S1) Ryd( 4f) 0.00005 3.48770 + 245 C 8 f(C2) Ryd( 4f) 0.00005 3.71874 + 246 C 8 f(S2) Ryd( 4f) 0.00003 3.85121 + 247 C 8 f(C3) Ryd( 4f) 0.00003 4.19771 + 248 C 8 f(S3) Ryd( 4f) 0.00002 4.15509 + + 249 C 9 S Cor( 1S) 0.99957 -10.02945 + 250 C 9 S Val( 2S) 0.49465 -0.22307 + 251 C 9 S Ryd( 4S) 0.00095 1.51490 + 252 C 9 S Ryd( 3S) 0.00006 1.32051 + 253 C 9 S Ryd( 5S) 0.00000 21.37738 + 254 C 9 px Val( 2p) 0.55205 -0.06331 + 255 C 9 px Ryd( 3p) 0.00170 1.16697 + 256 C 9 px Ryd( 4p) 0.00010 2.21536 + 257 C 9 py Val( 2p) 0.55928 -0.07633 + 258 C 9 py Ryd( 3p) 0.00163 0.96956 + 259 C 9 py Ryd( 4p) 0.00020 2.11809 + 260 C 9 pz Val( 2p) 0.57825 -0.11589 + 261 C 9 pz Ryd( 3p) 0.00148 0.75623 + 262 C 9 pz Ryd( 4p) 0.00029 1.59968 + 263 C 9 dxy Ryd( 3d) 0.00054 1.94178 + 264 C 9 dxy Ryd( 4d) 0.00023 3.42620 + 265 C 9 dxz Ryd( 3d) 0.00033 1.65554 + 266 C 9 dxz Ryd( 4d) 0.00012 2.98028 + 267 C 9 dyz Ryd( 3d) 0.00057 1.68454 + 268 C 9 dyz Ryd( 4d) 0.00004 3.10792 + 269 C 9 dx2y2 Ryd( 3d) 0.00108 1.74354 + 270 C 9 dx2y2 Ryd( 4d) 0.00010 3.24727 + 271 C 9 dz2 Ryd( 3d) 0.00027 1.60604 + 272 C 9 dz2 Ryd( 4d) 0.00003 2.98397 + 273 C 9 f(0) Ryd( 4f) 0.00007 3.51982 + 274 C 9 f(C1) Ryd( 4f) 0.00003 3.53338 + 275 C 9 f(S1) Ryd( 4f) 0.00013 3.35435 + 276 C 9 f(C2) Ryd( 4f) 0.00006 3.62770 + 277 C 9 f(S2) Ryd( 4f) 0.00006 3.70956 + 278 C 9 f(C3) Ryd( 4f) 0.00005 3.98913 + 279 C 9 f(S3) Ryd( 4f) 0.00003 3.92348 + + 280 C 10 S Cor( 1S) 0.99955 -10.02157 + 281 C 10 S Val( 2S) 0.48037 -0.20614 + 282 C 10 S Ryd( 4S) 0.00054 1.48304 + 283 C 10 S Ryd( 3S) 0.00007 1.33588 + 284 C 10 S Ryd( 5S) 0.00000 21.36293 + 285 C 10 px Val( 2p) 0.53033 -0.05719 + 286 C 10 px Ryd( 3p) 0.00141 1.13308 + 287 C 10 px Ryd( 4p) 0.00008 2.45876 + 288 C 10 py Val( 2p) 0.54643 -0.07045 + 289 C 10 py Ryd( 3p) 0.00175 1.04419 + 290 C 10 py Ryd( 4p) 0.00021 1.86539 + 291 C 10 pz Val( 2p) 0.48801 -0.09491 + 292 C 10 pz Ryd( 3p) 0.00088 0.77856 + 293 C 10 pz Ryd( 4p) 0.00028 1.55250 + 294 C 10 dxy Ryd( 3d) 0.00097 1.77000 + 295 C 10 dxy Ryd( 4d) 0.00017 3.31491 + 296 C 10 dxz Ryd( 3d) 0.00042 1.62605 + 297 C 10 dxz Ryd( 4d) 0.00011 3.06943 + 298 C 10 dyz Ryd( 3d) 0.00049 1.69395 + 299 C 10 dyz Ryd( 4d) 0.00007 3.11439 + 300 C 10 dx2y2 Ryd( 3d) 0.00050 1.91968 + 301 C 10 dx2y2 Ryd( 4d) 0.00021 3.43700 + 302 C 10 dz2 Ryd( 3d) 0.00032 1.59730 + 303 C 10 dz2 Ryd( 4d) 0.00003 3.04210 + 304 C 10 f(0) Ryd( 4f) 0.00007 3.57408 + 305 C 10 f(C1) Ryd( 4f) 0.00004 3.62285 + 306 C 10 f(S1) Ryd( 4f) 0.00010 3.30693 + 307 C 10 f(C2) Ryd( 4f) 0.00006 3.66190 + 308 C 10 f(S2) Ryd( 4f) 0.00005 3.72838 + 309 C 10 f(C3) Ryd( 4f) 0.00005 4.02721 + 310 C 10 f(S3) Ryd( 4f) 0.00003 3.96002 + + 311 C 11 S Cor( 1S) 0.99954 -10.03273 + 312 C 11 S Val( 2S) 0.45927 -0.19580 + 313 C 11 S Ryd( 3S) 0.00033 1.51680 + 314 C 11 S Ryd( 4S) 0.00006 1.55065 + 315 C 11 S Ryd( 5S) 0.00000 21.28457 + 316 C 11 px Val( 2p) 0.52464 -0.05265 + 317 C 11 px Ryd( 3p) 0.00295 1.18321 + 318 C 11 px Ryd( 4p) 0.00022 1.85157 + 319 C 11 py Val( 2p) 0.54727 -0.07504 + 320 C 11 py Ryd( 3p) 0.00236 1.05540 + 321 C 11 py Ryd( 4p) 0.00017 1.53300 + 322 C 11 pz Val( 2p) 0.57626 -0.11342 + 323 C 11 pz Ryd( 3p) 0.00105 0.78081 + 324 C 11 pz Ryd( 4p) 0.00010 1.36419 + 325 C 11 dxy Ryd( 3d) 0.00054 2.10030 + 326 C 11 dxy Ryd( 4d) 0.00030 3.61604 + 327 C 11 dxz Ryd( 3d) 0.00028 1.43583 + 328 C 11 dxz Ryd( 4d) 0.00012 3.40051 + 329 C 11 dyz Ryd( 3d) 0.00021 1.61828 + 330 C 11 dyz Ryd( 4d) 0.00012 3.45973 + 331 C 11 dx2y2 Ryd( 3d) 0.00048 2.24673 + 332 C 11 dx2y2 Ryd( 4d) 0.00032 3.61271 + 333 C 11 dz2 Ryd( 3d) 0.00013 1.63273 + 334 C 11 dz2 Ryd( 4d) 0.00015 3.51651 + 335 C 11 f(0) Ryd( 4f) 0.00003 3.69337 + 336 C 11 f(C1) Ryd( 4f) 0.00003 3.75321 + 337 C 11 f(S1) Ryd( 4f) 0.00005 3.50075 + 338 C 11 f(C2) Ryd( 4f) 0.00002 3.79919 + 339 C 11 f(S2) Ryd( 4f) 0.00002 3.88826 + 340 C 11 f(C3) Ryd( 4f) 0.00005 4.22060 + 341 C 11 f(S3) Ryd( 4f) 0.00003 4.22397 + + 342 C 12 S Cor( 1S) 0.99953 -10.02892 + 343 C 12 S Val( 2S) 0.45309 -0.18423 + 344 C 12 S Ryd( 4S) 0.00031 1.57969 + 345 C 12 S Ryd( 3S) 0.00006 1.51967 + 346 C 12 S Ryd( 5S) 0.00000 21.25363 + 347 C 12 px Val( 2p) 0.52171 -0.05014 + 348 C 12 px Ryd( 3p) 0.00311 1.19283 + 349 C 12 px Ryd( 4p) 0.00020 1.89231 + 350 C 12 py Val( 2p) 0.53607 -0.06008 + 351 C 12 py Ryd( 3p) 0.00205 1.11034 + 352 C 12 py Ryd( 4p) 0.00024 1.53345 + 353 C 12 pz Val( 2p) 0.48990 -0.10508 + 354 C 12 pz Ryd( 3p) 0.00094 0.73128 + 355 C 12 pz Ryd( 4p) 0.00006 1.30158 + 356 C 12 dxy Ryd( 3d) 0.00045 2.18461 + 357 C 12 dxy Ryd( 4d) 0.00030 3.73312 + 358 C 12 dxz Ryd( 3d) 0.00028 1.55709 + 359 C 12 dxz Ryd( 4d) 0.00009 3.05743 + 360 C 12 dyz Ryd( 3d) 0.00004 1.53916 + 361 C 12 dyz Ryd( 4d) 0.00020 3.05698 + 362 C 12 dx2y2 Ryd( 3d) 0.00058 2.27932 + 363 C 12 dx2y2 Ryd( 4d) 0.00039 3.65866 + 364 C 12 dz2 Ryd( 3d) 0.00021 2.02776 + 365 C 12 dz2 Ryd( 4d) 0.00007 3.44825 + 366 C 12 f(0) Ryd( 4f) 0.00007 3.53061 + 367 C 12 f(C1) Ryd( 4f) 0.00005 3.77601 + 368 C 12 f(S1) Ryd( 4f) 0.00003 3.70632 + 369 C 12 f(C2) Ryd( 4f) 0.00001 3.61089 + 370 C 12 f(S2) Ryd( 4f) 0.00001 3.65239 + 371 C 12 f(C3) Ryd( 4f) 0.00005 4.43698 + 372 C 12 f(S3) Ryd( 4f) 0.00003 4.38114 + + 373 C 13 S Cor( 1S) 0.99955 -10.02099 + 374 C 13 S Val( 2S) 0.48491 -0.21129 + 375 C 13 S Ryd( 4S) 0.00054 1.46282 + 376 C 13 S Ryd( 3S) 0.00007 1.28636 + 377 C 13 S Ryd( 5S) 0.00000 21.29615 + 378 C 13 px Val( 2p) 0.53097 -0.05684 + 379 C 13 px Ryd( 3p) 0.00144 1.11225 + 380 C 13 px Ryd( 4p) 0.00007 2.48230 + 381 C 13 py Val( 2p) 0.57342 -0.05926 + 382 C 13 py Ryd( 3p) 0.00213 1.13697 + 383 C 13 py Ryd( 4p) 0.00019 1.96791 + 384 C 13 pz Val( 2p) 0.51512 -0.11498 + 385 C 13 pz Ryd( 3p) 0.00083 0.67265 + 386 C 13 pz Ryd( 4p) 0.00033 1.39701 + 387 C 13 dxy Ryd( 3d) 0.00119 1.66577 + 388 C 13 dxy Ryd( 4d) 0.00033 3.48966 + 389 C 13 dxz Ryd( 3d) 0.00009 1.42013 + 390 C 13 dxz Ryd( 4d) 0.00013 3.02700 + 391 C 13 dyz Ryd( 3d) 0.00020 1.34335 + 392 C 13 dyz Ryd( 4d) 0.00005 2.89839 + 393 C 13 dx2y2 Ryd( 3d) 0.00062 1.95029 + 394 C 13 dx2y2 Ryd( 4d) 0.00025 3.58701 + 395 C 13 dz2 Ryd( 3d) 0.00056 1.56971 + 396 C 13 dz2 Ryd( 4d) 0.00001 3.35382 + 397 C 13 f(0) Ryd( 4f) 0.00015 3.35872 + 398 C 13 f(C1) Ryd( 4f) 0.00006 3.62355 + 399 C 13 f(S1) Ryd( 4f) 0.00009 3.52051 + 400 C 13 f(C2) Ryd( 4f) 0.00001 3.46174 + 401 C 13 f(S2) Ryd( 4f) 0.00002 3.48901 + 402 C 13 f(C3) Ryd( 4f) 0.00007 4.22004 + 403 C 13 f(S3) Ryd( 4f) 0.00003 4.14085 + + 404 C 14 S Cor( 1S) 0.99960 -10.02155 + 405 C 14 S Val( 2S) 0.48632 -0.21508 + 406 C 14 S Ryd( 3S) 0.00042 1.17834 + 407 C 14 S Ryd( 4S) 0.00004 1.26884 + 408 C 14 S Ryd( 5S) 0.00000 21.49169 + 409 C 14 px Val( 2p) 0.54741 -0.05596 + 410 C 14 px Ryd( 3p) 0.00202 1.02332 + 411 C 14 px Ryd( 4p) 0.00012 2.25721 + 412 C 14 py Val( 2p) 0.55719 -0.05920 + 413 C 14 py Ryd( 3p) 0.00226 1.06599 + 414 C 14 py Ryd( 4p) 0.00009 2.16472 + 415 C 14 pz Val( 2p) 0.49180 -0.11081 + 416 C 14 pz Ryd( 3p) 0.00068 0.64498 + 417 C 14 pz Ryd( 4p) 0.00019 1.33603 + 418 C 14 dxy Ryd( 3d) 0.00055 2.05037 + 419 C 14 dxy Ryd( 4d) 0.00035 3.49168 + 420 C 14 dxz Ryd( 3d) 0.00012 1.50062 + 421 C 14 dxz Ryd( 4d) 0.00010 2.79052 + 422 C 14 dyz Ryd( 3d) 0.00012 1.48228 + 423 C 14 dyz Ryd( 4d) 0.00008 2.77217 + 424 C 14 dx2y2 Ryd( 3d) 0.00113 1.75987 + 425 C 14 dx2y2 Ryd( 4d) 0.00023 3.25099 + 426 C 14 dz2 Ryd( 3d) 0.00039 1.67727 + 427 C 14 dz2 Ryd( 4d) 0.00004 3.15584 + 428 C 14 f(0) Ryd( 4f) 0.00013 3.34287 + 429 C 14 f(C1) Ryd( 4f) 0.00009 3.57038 + 430 C 14 f(S1) Ryd( 4f) 0.00009 3.49154 + 431 C 14 f(C2) Ryd( 4f) 0.00000 3.50998 + 432 C 14 f(S2) Ryd( 4f) 0.00001 3.37115 + 433 C 14 f(C3) Ryd( 4f) 0.00004 4.26540 + 434 C 14 f(S3) Ryd( 4f) 0.00003 4.09200 + + 435 C 15 S Cor( 1S) 0.99959 -10.02158 + 436 C 15 S Val( 2S) 0.48875 -0.21865 + 437 C 15 S Ryd( 3S) 0.00044 1.12082 + 438 C 15 S Ryd( 4S) 0.00005 1.46761 + 439 C 15 S Ryd( 5S) 0.00000 21.35225 + 440 C 15 px Val( 2p) 0.58182 -0.06055 + 441 C 15 px Ryd( 3p) 0.00239 1.13569 + 442 C 15 px Ryd( 4p) 0.00010 2.11663 + 443 C 15 py Val( 2p) 0.52547 -0.05636 + 444 C 15 py Ryd( 3p) 0.00198 0.95844 + 445 C 15 py Ryd( 4p) 0.00016 2.26486 + 446 C 15 pz Val( 2p) 0.51623 -0.11569 + 447 C 15 pz Ryd( 3p) 0.00099 0.63840 + 448 C 15 pz Ryd( 4p) 0.00026 1.31759 + 449 C 15 dxy Ryd( 3d) 0.00095 1.73632 + 450 C 15 dxy Ryd( 4d) 0.00029 3.34210 + 451 C 15 dxz Ryd( 3d) 0.00017 1.32648 + 452 C 15 dxz Ryd( 4d) 0.00007 2.77935 + 453 C 15 dyz Ryd( 3d) 0.00006 1.46046 + 454 C 15 dyz Ryd( 4d) 0.00012 2.94462 + 455 C 15 dx2y2 Ryd( 3d) 0.00057 1.92920 + 456 C 15 dx2y2 Ryd( 4d) 0.00039 3.50164 + 457 C 15 dz2 Ryd( 3d) 0.00042 1.58843 + 458 C 15 dz2 Ryd( 4d) 0.00005 3.23056 + 459 C 15 f(0) Ryd( 4f) 0.00012 3.33319 + 460 C 15 f(C1) Ryd( 4f) 0.00011 3.48402 + 461 C 15 f(S1) Ryd( 4f) 0.00006 3.58110 + 462 C 15 f(C2) Ryd( 4f) 0.00001 3.36441 + 463 C 15 f(S2) Ryd( 4f) 0.00001 3.49664 + 464 C 15 f(C3) Ryd( 4f) 0.00004 4.24410 + 465 C 15 f(S3) Ryd( 4f) 0.00003 4.07834 + + 466 C 16 S Cor( 1S) 0.99960 -10.02160 + 467 C 16 S Val( 2S) 0.48630 -0.21511 + 468 C 16 S Ryd( 3S) 0.00042 1.17705 + 469 C 16 S Ryd( 4S) 0.00004 1.29062 + 470 C 16 S Ryd( 5S) 0.00000 21.47530 + 471 C 16 px Val( 2p) 0.52947 -0.05449 + 472 C 16 px Ryd( 3p) 0.00190 0.96394 + 473 C 16 px Ryd( 4p) 0.00013 2.31446 + 474 C 16 py Val( 2p) 0.57547 -0.06085 + 475 C 16 py Ryd( 3p) 0.00238 1.12493 + 476 C 16 py Ryd( 4p) 0.00009 2.10564 + 477 C 16 pz Val( 2p) 0.49157 -0.11087 + 478 C 16 pz Ryd( 3p) 0.00068 0.64393 + 479 C 16 pz Ryd( 4p) 0.00019 1.33604 + 480 C 16 dxy Ryd( 3d) 0.00082 1.90156 + 481 C 16 dxy Ryd( 4d) 0.00021 3.35005 + 482 C 16 dxz Ryd( 3d) 0.00009 1.54127 + 483 C 16 dxz Ryd( 4d) 0.00011 2.83794 + 484 C 16 dyz Ryd( 3d) 0.00015 1.44444 + 485 C 16 dyz Ryd( 4d) 0.00007 2.72247 + 486 C 16 dx2y2 Ryd( 3d) 0.00085 1.90989 + 487 C 16 dx2y2 Ryd( 4d) 0.00037 3.38783 + 488 C 16 dz2 Ryd( 3d) 0.00039 1.68079 + 489 C 16 dz2 Ryd( 4d) 0.00004 3.15478 + 490 C 16 f(0) Ryd( 4f) 0.00013 3.33974 + 491 C 16 f(C1) Ryd( 4f) 0.00007 3.60700 + 492 C 16 f(S1) Ryd( 4f) 0.00011 3.46148 + 493 C 16 f(C2) Ryd( 4f) 0.00001 3.42366 + 494 C 16 f(S2) Ryd( 4f) 0.00001 3.45536 + 495 C 16 f(C3) Ryd( 4f) 0.00004 4.25298 + 496 C 16 f(S3) Ryd( 4f) 0.00003 4.10245 + + 497 C 17 S Cor( 1S) 0.99955 -10.02111 + 498 C 17 S Val( 2S) 0.48487 -0.21143 + 499 C 17 S Ryd( 4S) 0.00055 1.46202 + 500 C 17 S Ryd( 3S) 0.00007 1.29420 + 501 C 17 S Ryd( 5S) 0.00000 21.30248 + 502 C 17 px Val( 2p) 0.55038 -0.06014 + 503 C 17 px Ryd( 3p) 0.00167 1.19164 + 504 C 17 px Ryd( 4p) 0.00008 2.17605 + 505 C 17 py Val( 2p) 0.55365 -0.05623 + 506 C 17 py Ryd( 3p) 0.00188 1.06382 + 507 C 17 py Ryd( 4p) 0.00016 2.27082 + 508 C 17 pz Val( 2p) 0.51559 -0.11516 + 509 C 17 pz Ryd( 3p) 0.00081 0.68368 + 510 C 17 pz Ryd( 4p) 0.00030 1.37226 + 511 C 17 dxy Ryd( 3d) 0.00068 1.95328 + 512 C 17 dxy Ryd( 4d) 0.00037 3.67193 + 513 C 17 dxz Ryd( 3d) 0.00012 1.37833 + 514 C 17 dxz Ryd( 4d) 0.00012 2.96848 + 515 C 17 dyz Ryd( 3d) 0.00017 1.39019 + 516 C 17 dyz Ryd( 4d) 0.00006 2.95375 + 517 C 17 dx2y2 Ryd( 3d) 0.00113 1.66184 + 518 C 17 dx2y2 Ryd( 4d) 0.00020 3.40492 + 519 C 17 dz2 Ryd( 3d) 0.00057 1.56727 + 520 C 17 dz2 Ryd( 4d) 0.00001 3.35414 + 521 C 17 f(0) Ryd( 4f) 0.00015 3.36502 + 522 C 17 f(C1) Ryd( 4f) 0.00005 3.56519 + 523 C 17 f(S1) Ryd( 4f) 0.00009 3.56938 + 524 C 17 f(C2) Ryd( 4f) 0.00001 3.51388 + 525 C 17 f(S2) Ryd( 4f) 0.00002 3.43699 + 526 C 17 f(C3) Ryd( 4f) 0.00006 4.27063 + 527 C 17 f(S3) Ryd( 4f) 0.00004 4.09095 + + 528 C 18 S Cor( 1S) 0.99955 -10.02075 + 529 C 18 S Val( 2S) 0.48075 -0.20613 + 530 C 18 S Ryd( 3S) 0.00046 1.34400 + 531 C 18 S Ryd( 4S) 0.00006 1.48987 + 532 C 18 S Ryd( 5S) 0.00000 21.29493 + 533 C 18 px Val( 2p) 0.54905 -0.05941 + 534 C 18 px Ryd( 3p) 0.00172 1.16970 + 535 C 18 px Ryd( 4p) 0.00009 2.37731 + 536 C 18 py Val( 2p) 0.52820 -0.06586 + 537 C 18 py Ryd( 3p) 0.00163 0.95287 + 538 C 18 py Ryd( 4p) 0.00014 2.46355 + 539 C 18 pz Val( 2p) 0.48624 -0.09441 + 540 C 18 pz Ryd( 3p) 0.00087 0.74004 + 541 C 18 pz Ryd( 4p) 0.00020 1.71864 + 542 C 18 dxy Ryd( 3d) 0.00053 1.90148 + 543 C 18 dxy Ryd( 4d) 0.00031 3.51751 + 544 C 18 dxz Ryd( 3d) 0.00031 1.55649 + 545 C 18 dxz Ryd( 4d) 0.00017 3.10290 + 546 C 18 dyz Ryd( 3d) 0.00051 1.58123 + 547 C 18 dyz Ryd( 4d) 0.00007 3.19242 + 548 C 18 dx2y2 Ryd( 3d) 0.00101 1.67360 + 549 C 18 dx2y2 Ryd( 4d) 0.00019 3.31435 + 550 C 18 dz2 Ryd( 3d) 0.00038 1.50377 + 551 C 18 dz2 Ryd( 4d) 0.00004 3.10325 + 552 C 18 f(0) Ryd( 4f) 0.00011 3.55005 + 553 C 18 f(C1) Ryd( 4f) 0.00004 3.55906 + 554 C 18 f(S1) Ryd( 4f) 0.00012 3.38887 + 555 C 18 f(C2) Ryd( 4f) 0.00005 3.63375 + 556 C 18 f(S2) Ryd( 4f) 0.00006 3.73224 + 557 C 18 f(C3) Ryd( 4f) 0.00006 4.08744 + 558 C 18 f(S3) Ryd( 4f) 0.00002 3.96007 + + 559 C 19 S Cor( 1S) 0.99958 -10.02685 + 560 C 19 S Val( 2S) 0.49237 -0.21996 + 561 C 19 S Ryd( 3S) 0.00045 1.30593 + 562 C 19 S Ryd( 4S) 0.00005 1.62447 + 563 C 19 S Ryd( 5S) 0.00000 21.26715 + 564 C 19 px Val( 2p) 0.52929 -0.05773 + 565 C 19 px Ryd( 3p) 0.00238 1.09710 + 566 C 19 px Ryd( 4p) 0.00011 2.49499 + 567 C 19 py Val( 2p) 0.57581 -0.07666 + 568 C 19 py Ryd( 3p) 0.00194 0.99576 + 569 C 19 py Ryd( 4p) 0.00013 2.27035 + 570 C 19 pz Val( 2p) 0.56954 -0.11397 + 571 C 19 pz Ryd( 3p) 0.00152 0.72628 + 572 C 19 pz Ryd( 4p) 0.00021 1.67661 + 573 C 19 dxy Ryd( 3d) 0.00089 1.76234 + 574 C 19 dxy Ryd( 4d) 0.00027 3.30884 + 575 C 19 dxz Ryd( 3d) 0.00038 1.58767 + 576 C 19 dxz Ryd( 4d) 0.00014 3.02431 + 577 C 19 dyz Ryd( 3d) 0.00036 1.63581 + 578 C 19 dyz Ryd( 4d) 0.00009 3.07693 + 579 C 19 dx2y2 Ryd( 3d) 0.00061 1.91073 + 580 C 19 dx2y2 Ryd( 4d) 0.00018 3.42256 + 581 C 19 dz2 Ryd( 3d) 0.00031 1.53582 + 582 C 19 dz2 Ryd( 4d) 0.00003 3.01224 + 583 C 19 f(0) Ryd( 4f) 0.00011 3.47782 + 584 C 19 f(C1) Ryd( 4f) 0.00004 3.62113 + 585 C 19 f(S1) Ryd( 4f) 0.00012 3.26583 + 586 C 19 f(C2) Ryd( 4f) 0.00006 3.63467 + 587 C 19 f(S2) Ryd( 4f) 0.00005 3.68866 + 588 C 19 f(C3) Ryd( 4f) 0.00005 4.03074 + 589 C 19 f(S3) Ryd( 4f) 0.00004 3.96950 + + 590 H 20 S Val( 1S) 0.39164 0.03322 + 591 H 20 S Ryd( 2S) 0.00090 0.63862 + 592 H 20 S Ryd( 3S) 0.00010 2.25826 + 593 H 20 px Ryd( 2p) 0.00010 2.94871 + 594 H 20 py Ryd( 2p) 0.00009 2.76029 + 595 H 20 pz Ryd( 2p) 0.00010 2.31567 + + 596 H 21 S Val( 1S) 0.39682 0.03134 + 597 H 21 S Ryd( 2S) 0.00026 1.16479 + 598 H 21 S Ryd( 3S) 0.00009 1.65475 + 599 H 21 px Ryd( 2p) 0.00005 2.74446 + 600 H 21 py Ryd( 2p) 0.00021 2.93004 + 601 H 21 pz Ryd( 2p) 0.00007 2.28162 + + 602 H 22 S Val( 1S) 0.39231 0.03296 + 603 H 22 S Ryd( 2S) 0.00017 0.98155 + 604 H 22 S Ryd( 3S) 0.00009 1.76928 + 605 H 22 px Ryd( 2p) 0.00019 2.94356 + 606 H 22 py Ryd( 2p) 0.00008 2.73799 + 607 H 22 pz Ryd( 2p) 0.00006 2.24761 + + 608 H 23 S Val( 1S) 0.39578 0.03280 + 609 H 23 S Ryd( 2S) 0.00017 1.15635 + 610 H 23 S Ryd( 3S) 0.00010 1.59084 + 611 H 23 px Ryd( 2p) 0.00017 2.91839 + 612 H 23 py Ryd( 2p) 0.00009 2.75873 + 613 H 23 pz Ryd( 2p) 0.00007 2.28509 + + 614 H 24 S Val( 1S) 0.39048 0.03628 + 615 H 24 S Ryd( 2S) 0.00030 1.32628 + 616 H 24 S Ryd( 3S) 0.00009 1.53572 + 617 H 24 px Ryd( 2p) 0.00006 2.75020 + 618 H 24 py Ryd( 2p) 0.00022 2.93243 + 619 H 24 pz Ryd( 2p) 0.00010 2.29070 + + 620 H 25 S Val( 1S) 0.39120 0.03328 + 621 H 25 S Ryd( 2S) 0.00082 0.67002 + 622 H 25 S Ryd( 3S) 0.00009 2.25963 + 623 H 25 px Ryd( 2p) 0.00009 2.92564 + 624 H 25 py Ryd( 2p) 0.00010 2.75889 + 625 H 25 pz Ryd( 2p) 0.00010 2.37788 + + 626 H 26 S Val( 1S) 0.39713 0.02986 + 627 H 26 S Ryd( 2S) 0.00051 0.70501 + 628 H 26 S Ryd( 3S) 0.00009 2.24332 + 629 H 26 px Ryd( 2p) 0.00007 2.87962 + 630 H 26 py Ryd( 2p) 0.00011 2.84578 + 631 H 26 pz Ryd( 2p) 0.00008 2.39853 + + 632 H 27 S Val( 1S) 0.39531 0.03180 + 633 H 27 S Ryd( 2S) 0.00053 0.66355 + 634 H 27 S Ryd( 3S) 0.00009 2.24439 + 635 H 27 px Ryd( 2p) 0.00007 2.85204 + 636 H 27 py Ryd( 2p) 0.00013 3.02630 + 637 H 27 pz Ryd( 2p) 0.00007 2.21383 + + 638 H 28 S Val( 1S) 0.39538 0.03366 + 639 H 28 S Ryd( 2S) 0.00018 1.16075 + 640 H 28 S Ryd( 3S) 0.00009 1.68051 + 641 H 28 px Ryd( 2p) 0.00012 2.89573 + 642 H 28 py Ryd( 2p) 0.00015 2.90281 + 643 H 28 pz Ryd( 2p) 0.00006 2.17454 + + 644 H 29 S Val( 1S) 0.39457 0.03402 + 645 H 29 S Ryd( 2S) 0.00018 0.99123 + 646 H 29 S Ryd( 3S) 0.00009 1.75942 + 647 H 29 px Ryd( 2p) 0.00023 3.01815 + 648 H 29 py Ryd( 2p) 0.00004 2.75612 + 649 H 29 pz Ryd( 2p) 0.00006 2.16967 + + 650 H 30 S Val( 1S) 0.39544 0.03348 + 651 H 30 S Ryd( 2S) 0.00018 1.15807 + 652 H 30 S Ryd( 3S) 0.00009 1.68212 + 653 H 30 px Ryd( 2p) 0.00006 2.81100 + 654 H 30 py Ryd( 2p) 0.00021 2.98756 + 655 H 30 pz Ryd( 2p) 0.00006 2.17292 + + 656 H 31 S Val( 1S) 0.39551 0.03136 + 657 H 31 S Ryd( 2S) 0.00045 0.66400 + 658 H 31 S Ryd( 3S) 0.00010 2.25141 + 659 H 31 px Ryd( 2p) 0.00009 2.93538 + 660 H 31 py Ryd( 2p) 0.00011 2.94461 + 661 H 31 pz Ryd( 2p) 0.00007 2.21506 + + 662 H 32 S Val( 1S) 0.39522 0.03354 + 663 H 32 S Ryd( 3S) 0.00025 1.49767 + 664 H 32 S Ryd( 2S) 0.00008 1.43769 + 665 H 32 px Ryd( 2p) 0.00014 2.92792 + 666 H 32 py Ryd( 2p) 0.00012 2.78439 + 667 H 32 pz Ryd( 2p) 0.00010 2.39110 + + 668 H 33 S Val( 1S) 0.39018 0.03647 + 669 H 33 S Ryd( 3S) 0.00027 1.49740 + 670 H 33 S Ryd( 2S) 0.00008 1.40825 + 671 H 33 px Ryd( 2p) 0.00008 2.83503 + 672 H 33 py Ryd( 2p) 0.00018 2.82386 + 673 H 33 pz Ryd( 2p) 0.00011 2.36137 + + WARNING: Population inversion found on atom C 1 + Population inversion found on atom C 2 + Population inversion found on atom C 3 + Population inversion found on atom C 8 + Population inversion found on atom C 9 + Population inversion found on atom C 10 + Population inversion found on atom C 11 + Population inversion found on atom C 12 + Population inversion found on atom C 13 + Population inversion found on atom C 15 + Population inversion found on atom C 16 + Population inversion found on atom C 17 + Population inversion found on atom H 32 + Population inversion found on atom H 33 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 -0.57293 0.99960 2.56290 0.01043 3.57293 + C 2 -0.03121 0.99952 2.01972 0.01198 3.03121 + C 3 -0.19621 0.99957 2.18588 0.01077 3.19621 + C 4 -0.06248 0.99960 2.05349 0.00940 3.06248 + C 5 -0.20049 0.99960 2.19025 0.01064 3.20049 + C 6 -0.06203 0.99959 2.05290 0.00953 3.06203 + C 7 -0.17990 0.99957 2.16957 0.01075 3.17990 + C 8 -0.03002 0.99952 2.01872 0.01178 3.03002 + C 9 -0.19396 0.99957 2.18423 0.01016 3.19396 + C 10 -0.05360 0.99955 2.04513 0.00892 3.05360 + C 11 -0.11708 0.99954 2.10744 0.01011 3.11708 + C 12 -0.01014 0.99953 2.00077 0.00984 3.01014 + C 13 -0.11343 0.99955 2.10443 0.00945 3.11343 + C 14 -0.09166 0.99960 2.08273 0.00934 3.09166 + C 15 -0.12169 0.99959 2.11227 0.00983 3.12169 + C 16 -0.09175 0.99960 2.08281 0.00934 3.09175 + C 17 -0.11344 0.99955 2.10450 0.00939 3.11344 + C 18 -0.05296 0.99955 2.04424 0.00917 3.05296 + C 19 -0.17713 0.99958 2.16701 0.01055 3.17713 + H 20 0.10707 0.00000 0.39164 0.00129 0.39293 + H 21 0.10250 0.00000 0.39682 0.00068 0.39750 + H 22 0.10710 0.00000 0.39231 0.00059 0.39290 + H 23 0.10363 0.00000 0.39578 0.00059 0.39637 + H 24 0.10875 0.00000 0.39048 0.00077 0.39125 + H 25 0.10760 0.00000 0.39120 0.00119 0.39240 + H 26 0.10201 0.00000 0.39713 0.00087 0.39799 + H 27 0.10379 0.00000 0.39531 0.00090 0.39621 + H 28 0.10402 0.00000 0.39538 0.00060 0.39598 + H 29 0.10482 0.00000 0.39457 0.00060 0.39518 + H 30 0.10396 0.00000 0.39544 0.00060 0.39604 + H 31 0.10367 0.00000 0.39551 0.00083 0.39633 + H 32 0.10410 0.00000 0.39522 0.00068 0.39590 + H 33 0.10911 0.00000 0.39018 0.00072 0.39089 + ======================================================================= + * Total * -1.00000 18.99177 45.80596 0.20227 65.00000 + + Natural Population + -------------------------------------------------------- + Core 18.99177 ( 99.9567% of 19) + Valence 45.80596 ( 99.5782% of 46) + Natural Minimal Basis 64.79773 ( 99.6888% of 65) + Natural Rydberg Basis 0.20227 ( 0.3112% of 65) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.55)2p( 2.01)3p( 0.01) + C 2 [core]2S( 0.46)2p( 1.56)3p( 0.01) + C 3 [core]2S( 0.50)2p( 1.69) + C 4 [core]2S( 0.49)2p( 1.57) + C 5 [core]2S( 0.49)2p( 1.70)3p( 0.01) + C 6 [core]2S( 0.49)2p( 1.57) + C 7 [core]2S( 0.49)2p( 1.68)3p( 0.01) + C 8 [core]2S( 0.46)2p( 1.56)3p( 0.01) + C 9 [core]2S( 0.49)2p( 1.69) + C 10 [core]2S( 0.48)2p( 1.56) + C 11 [core]2S( 0.46)2p( 1.65)3p( 0.01) + C 12 [core]2S( 0.45)2p( 1.55)3p( 0.01) + C 13 [core]2S( 0.48)2p( 1.62) + C 14 [core]2S( 0.49)2p( 1.60) + C 15 [core]2S( 0.49)2p( 1.62)3p( 0.01) + C 16 [core]2S( 0.49)2p( 1.60) + C 17 [core]2S( 0.48)2p( 1.62) + C 18 [core]2S( 0.48)2p( 1.56) + C 19 [core]2S( 0.49)2p( 1.67)3p( 0.01) + H 20 1S( 0.39) + H 21 1S( 0.40) + H 22 1S( 0.39) + H 23 1S( 0.40) + H 24 1S( 0.39) + H 25 1S( 0.39) + H 26 1S( 0.40) + H 27 1S( 0.40) + H 28 1S( 0.40) + H 29 1S( 0.39) + H 30 1S( 0.40) + H 31 1S( 0.40) + H 32 1S( 0.40) + H 33 1S( 0.39) + + + NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 0.90 60.28687 4.71313 19 35 0 11 10 9 0.03 + 2(2) 0.90 60.28687 4.71313 19 35 0 11 10 9 0.03 + 3(1) 0.80 62.55478 2.44522 19 43 0 3 2 9 0.03 + 4(2) 0.80 62.22907 2.77093 19 42 0 4 3 9 0.03 + 5(3) 0.80 62.26210 2.73790 19 42 0 4 3 9 0.03 + 6(4) 0.80 62.55478 2.44522 19 43 0 3 2 9 0.03 + 7(1) 0.70 62.78400 2.21600 19 44 0 2 0 9 0.03 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 18.99179 ( 99.957% of 19) + Valence Lewis 43.79221 ( 95.200% of 46) + ================== ============================ + Total Lewis 62.78400 ( 96.591% of 65) + ----------------------------------------------------- + Valence non-Lewis 2.08241 ( 3.204% of 65) + Rydberg non-Lewis 0.13359 ( 0.206% of 65) + ================== ============================ + Total non-Lewis 2.21600 ( 3.409% of 65) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (0.98996) BD ( 1) C 1 - C 2 + ( 46.84%) 0.6844* C 1 s( 40.08%)p 1.49( 59.85%)d 0.00( 0.05%) + f 0.00( 0.02%) + -0.0001 0.6330 0.0090 -0.0003 -0.0000 + 0.6533 -0.0181 -0.0058 0.4117 -0.0083 + 0.0012 -0.0427 -0.0024 0.0030 0.0183 + -0.0016 -0.0015 0.0009 -0.0028 -0.0028 + 0.0027 -0.0040 -0.0111 0.0014 0.0006 + -0.0045 -0.0038 -0.0007 -0.0001 0.0044 + 0.0102 + ( 53.16%) 0.7291* C 2 s( 33.26%)p 2.00( 66.65%)d 0.00( 0.09%) + f 0.00( 0.01%) + -0.0000 0.5766 0.0087 0.0004 0.0003 + -0.7354 -0.0084 0.0127 -0.3540 0.0092 + 0.0026 0.0084 0.0016 -0.0003 0.0121 + 0.0104 0.0016 -0.0015 -0.0012 0.0000 + 0.0207 0.0042 -0.0108 -0.0066 0.0002 + 0.0052 0.0021 0.0011 -0.0012 -0.0030 + -0.0047 + 2. (0.98993) BD ( 1) C 1 - C 8 + ( 46.78%) 0.6840* C 1 s( 40.31%)p 1.48( 59.63%)d 0.00( 0.05%) + f 0.00( 0.01%) + -0.0001 0.6348 0.0093 -0.0004 -0.0001 + -0.7440 0.0208 0.0054 0.2056 -0.0030 + 0.0026 0.0002 0.0034 -0.0033 -0.0137 + -0.0007 0.0003 0.0000 0.0008 0.0025 + 0.0124 -0.0045 -0.0114 0.0010 0.0005 + 0.0053 -0.0022 0.0002 -0.0001 -0.0102 + 0.0031 + ( 53.22%) 0.7295* C 8 s( 33.62%)p 1.97( 66.29%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0000 0.5798 0.0093 0.0004 0.0003 + 0.8039 0.0052 -0.0117 -0.1254 0.0111 + -0.0016 0.0242 -0.0029 0.0003 0.0009 + -0.0062 0.0019 -0.0003 0.0024 -0.0009 + 0.0237 0.0087 -0.0108 -0.0062 -0.0005 + -0.0055 0.0003 0.0000 -0.0020 0.0056 + -0.0007 + 3. (0.98889) BD ( 1) C 2 - C 3 + ( 50.43%) 0.7102* C 2 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5697 -0.0053 0.0005 -0.0000 + 0.0769 0.0110 0.0021 0.7736 -0.0039 + 0.0058 0.2651 -0.0056 0.0031 0.0017 + 0.0029 0.0005 0.0010 0.0088 0.0068 + -0.0103 -0.0116 -0.0060 -0.0041 -0.0024 + -0.0006 -0.0022 -0.0033 0.0006 -0.0021 + -0.0033 + ( 49.57%) 0.7040* C 3 s( 34.52%)p 1.89( 65.28%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0000 0.5875 -0.0055 -0.0008 -0.0003 + -0.1014 -0.0169 -0.0005 -0.7524 -0.0152 + 0.0096 -0.2753 -0.0018 0.0049 0.0030 + 0.0017 -0.0002 0.0019 0.0248 0.0028 + -0.0294 -0.0064 -0.0149 -0.0008 0.0070 + -0.0000 0.0038 0.0076 -0.0010 0.0041 + 0.0079 + 4. (0.80494) BD ( 2) C 2 - C 3 + ( 39.87%) 0.6314* C 2 s( 0.02%)p99.99( 99.93%)d 1.03( 0.02%) + f 1.28( 0.03%) + -0.0000 0.0141 0.0037 -0.0002 0.0001 + 0.1872 0.0032 -0.0003 -0.3441 -0.0006 + -0.0019 0.9196 -0.0036 0.0076 0.0010 + 0.0000 0.0025 0.0046 0.0056 0.0087 + 0.0026 0.0059 0.0026 0.0059 -0.0100 + -0.0054 0.0085 0.0047 0.0063 0.0029 + -0.0004 + ( 60.13%) 0.7755* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0001 0.0022 0.0042 -0.0001 0.0001 + 0.2047 -0.0061 0.0039 -0.3587 0.0049 + -0.0074 0.9100 -0.0172 0.0162 -0.0050 + -0.0018 0.0058 0.0025 -0.0043 -0.0046 + -0.0031 -0.0007 -0.0091 -0.0041 -0.0083 + -0.0054 0.0133 0.0004 0.0045 0.0004 + 0.0014 + 5. (0.98910) BD ( 1) C 2 - C 7 + ( 51.08%) 0.7147* C 2 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.06%) + f 0.00( 0.00%) + -0.0002 0.5847 -0.0008 -0.0017 -0.0001 + 0.6459 0.0093 0.0039 -0.3958 0.0128 + -0.0020 -0.2885 0.0045 -0.0018 -0.0167 + -0.0064 -0.0098 -0.0054 0.0041 0.0032 + 0.0095 0.0034 -0.0044 -0.0042 0.0038 + -0.0015 0.0012 -0.0017 0.0028 0.0010 + -0.0035 + ( 48.92%) 0.6994* C 7 s( 34.74%)p 1.87( 65.08%)d 0.00( 0.16%) + f 0.00( 0.02%) + 0.0000 0.5894 -0.0035 -0.0041 -0.0003 + -0.6646 -0.0272 0.0101 0.3579 -0.0055 + -0.0074 0.2830 0.0040 -0.0052 -0.0254 + -0.0050 -0.0200 -0.0028 0.0146 0.0002 + 0.0110 0.0036 -0.0149 -0.0001 -0.0071 + 0.0027 -0.0024 0.0033 -0.0068 -0.0012 + 0.0077 + 6. (0.99211) BD ( 1) C 3 - C 4 + ( 50.25%) 0.7088* C 3 s( 36.26%)p 1.75( 63.60%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6019 0.0179 0.0041 -0.0001 + 0.7016 0.0089 -0.0019 0.3777 0.0293 + 0.0036 -0.0104 0.0078 0.0029 0.0154 + 0.0080 -0.0066 0.0024 -0.0025 -0.0012 + 0.0260 0.0014 -0.0159 -0.0022 -0.0015 + -0.0053 -0.0040 -0.0014 0.0004 -0.0010 + 0.0063 + ( 49.75%) 0.7054* C 4 s( 36.11%)p 1.77( 63.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6008 0.0067 0.0033 -0.0002 + -0.7177 -0.0322 0.0048 -0.3461 0.0094 + 0.0041 0.0368 0.0109 0.0004 0.0278 + 0.0035 0.0001 -0.0014 0.0036 -0.0019 + 0.0092 0.0069 -0.0200 -0.0025 -0.0011 + 0.0070 0.0034 0.0020 -0.0001 -0.0025 + -0.0073 + 7. (0.98997) BD ( 1) C 3 - H 20 + ( 60.82%) 0.7799* C 3 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5398 0.0108 0.0038 -0.0003 + 0.6733 -0.0090 -0.0102 -0.3993 0.0024 + 0.0055 -0.3076 0.0018 0.0050 0.0183 + 0.0053 0.0127 0.0032 -0.0067 -0.0010 + -0.0100 -0.0021 0.0065 0.0000 0.0055 + -0.0030 0.0010 -0.0025 0.0056 0.0009 + -0.0043 + ( 39.18%) 0.6259* H 20 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0022 -0.0010 -0.0138 0.0086 + 0.0070 + 8. (0.99164) BD ( 1) C 4 - C 5 + ( 49.88%) 0.7063* C 4 s( 35.53%)p 1.81( 64.31%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5960 0.0076 0.0000 0.0000 + 0.6564 0.0315 -0.0052 -0.3606 0.0100 + 0.0021 -0.2849 -0.0030 0.0017 -0.0273 + -0.0022 -0.0166 -0.0032 0.0156 -0.0007 + 0.0024 0.0063 -0.0103 -0.0017 0.0057 + -0.0041 0.0007 -0.0038 0.0057 0.0018 + -0.0051 + ( 50.12%) 0.7079* C 5 s( 35.58%)p 1.81( 64.30%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.5965 0.0055 0.0006 -0.0001 + -0.6279 -0.0048 0.0054 0.4060 0.0339 + -0.0030 0.2872 0.0137 -0.0024 -0.0148 + -0.0085 -0.0160 -0.0040 0.0077 0.0023 + 0.0178 0.0014 -0.0133 -0.0005 -0.0047 + 0.0023 -0.0008 0.0018 -0.0061 0.0019 + 0.0049 + 9. (0.85062) BD ( 2) C 4 - C 5 + ( 40.20%) 0.6341* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0001 -0.0021 -0.0002 0.0002 0.0000 + 0.2105 -0.0017 0.0035 -0.3431 0.0045 + -0.0058 0.9148 -0.0115 0.0156 -0.0038 + -0.0045 0.0035 0.0062 -0.0075 -0.0062 + -0.0023 -0.0016 -0.0077 -0.0078 -0.0094 + -0.0069 0.0102 0.0033 0.0046 0.0014 + -0.0005 + ( 59.80%) 0.7733* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.02%) + 0.0000 0.0009 -0.0000 0.0001 0.0000 + 0.2010 -0.0052 0.0040 -0.3399 0.0091 + -0.0065 0.9180 -0.0233 0.0177 0.0021 + 0.0034 -0.0062 -0.0088 -0.0016 -0.0008 + -0.0020 -0.0020 0.0012 0.0037 -0.0080 + -0.0063 0.0110 0.0013 0.0029 0.0000 + 0.0002 + 10. (0.98869) BD ( 1) C 4 - H 21 + ( 60.29%) 0.7764* C 4 s( 28.31%)p 2.53( 71.60%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5319 -0.0111 -0.0033 0.0003 + 0.0760 -0.0021 -0.0016 0.7940 -0.0186 + -0.0069 0.2815 -0.0064 -0.0026 -0.0014 + 0.0032 0.0053 0.0001 0.0090 0.0049 + -0.0241 -0.0055 0.0023 -0.0045 -0.0086 + -0.0030 -0.0066 -0.0069 -0.0014 -0.0026 + -0.0005 + ( 39.71%) 0.6302* H 21 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0006 0.0008 -0.0013 -0.0220 + -0.0081 + 11. (0.99162) BD ( 1) C 5 - C 6 + ( 50.16%) 0.7082* C 5 s( 35.60%)p 1.81( 64.27%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5966 0.0056 0.0012 -0.0002 + -0.0454 0.0240 0.0009 -0.7528 -0.0235 + 0.0057 -0.2694 -0.0139 0.0019 0.0130 + -0.0016 0.0029 0.0006 0.0163 0.0043 + -0.0215 -0.0081 -0.0144 -0.0006 0.0046 + 0.0006 0.0027 0.0064 0.0005 -0.0006 + 0.0058 + ( 49.84%) 0.7060* C 6 s( 35.50%)p 1.81( 64.35%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5958 0.0072 0.0011 0.0001 + 0.0971 0.0270 -0.0008 0.7529 0.0203 + -0.0056 0.2569 0.0015 -0.0019 -0.0061 + 0.0053 -0.0036 0.0025 0.0209 0.0038 + -0.0238 -0.0078 -0.0121 -0.0027 -0.0053 + -0.0013 -0.0043 -0.0055 0.0016 -0.0044 + -0.0046 + 12. (0.98918) BD ( 1) C 5 - H 22 + ( 60.70%) 0.7791* C 5 s( 28.77%)p 2.47( 71.14%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5363 -0.0112 -0.0024 0.0002 + 0.7490 -0.0155 -0.0078 0.3867 -0.0080 + -0.0039 -0.0213 0.0005 0.0002 0.0189 + 0.0063 0.0046 -0.0008 -0.0097 0.0003 + 0.0135 0.0047 -0.0017 -0.0052 0.0006 + -0.0087 -0.0048 -0.0051 0.0029 0.0003 + 0.0039 + ( 39.30%) 0.6269* H 22 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0010 0.0010 -0.0207 -0.0105 + 0.0005 + 13. (0.99194) BD ( 1) C 6 - C 7 + ( 49.71%) 0.7051* C 6 s( 36.00%)p 1.77( 63.86%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5999 0.0064 0.0018 -0.0004 + -0.6965 -0.0111 0.0064 -0.3897 -0.0316 + 0.0022 0.0189 -0.0096 -0.0004 0.0186 + 0.0082 -0.0059 0.0007 0.0010 -0.0007 + 0.0219 0.0036 -0.0198 -0.0040 0.0000 + 0.0059 0.0038 0.0007 -0.0007 0.0010 + -0.0077 + ( 50.29%) 0.7091* C 7 s( 36.41%)p 1.74( 63.46%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.6033 0.0135 0.0029 -0.0001 + 0.7149 0.0320 -0.0013 0.3492 -0.0095 + -0.0031 -0.0146 -0.0108 -0.0011 0.0284 + 0.0037 0.0033 -0.0008 0.0030 -0.0032 + 0.0046 0.0082 -0.0170 -0.0012 0.0010 + -0.0057 -0.0023 -0.0013 -0.0001 0.0027 + 0.0061 + 14. (0.87472) BD ( 2) C 6 - C 7 + ( 42.09%) 0.6487* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + -0.0000 -0.0045 0.0012 -0.0010 0.0001 + 0.2093 -0.0041 0.0039 -0.3365 0.0053 + -0.0065 0.9174 -0.0161 0.0176 0.0043 + 0.0035 -0.0124 -0.0103 -0.0005 -0.0035 + -0.0036 -0.0034 0.0052 0.0023 -0.0097 + -0.0057 0.0113 0.0015 0.0052 0.0013 + 0.0010 + ( 57.91%) 0.7610* C 7 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0081 0.0023 -0.0006 0.0001 + 0.1955 -0.0071 0.0031 -0.3480 0.0071 + -0.0063 0.9161 -0.0194 0.0173 0.0018 + -0.0015 0.0052 0.0053 0.0091 0.0051 + 0.0053 0.0030 0.0049 0.0018 -0.0088 + -0.0075 0.0105 0.0032 0.0029 0.0003 + -0.0011 + 15. (0.98850) BD ( 1) C 6 - H 23 + ( 60.35%) 0.7769* C 6 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5332 -0.0106 -0.0029 0.0004 + 0.6774 -0.0158 -0.0062 -0.4060 0.0092 + 0.0032 -0.3009 0.0070 0.0025 -0.0229 + -0.0058 -0.0101 -0.0047 0.0012 0.0032 + 0.0086 0.0035 0.0026 -0.0037 0.0090 + -0.0059 0.0016 -0.0009 0.0069 0.0015 + -0.0008 + ( 39.65%) 0.6297* H 23 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0004 0.0011 -0.0186 0.0115 + 0.0084 + 16. (0.98849) BD ( 1) C 7 - H 24 + ( 60.87%) 0.7802* C 7 s( 28.79%)p 2.47( 71.12%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0004 -0.5365 0.0092 -0.0004 -0.0003 + 0.0712 -0.0020 0.0003 0.7918 -0.0148 + -0.0041 0.2809 -0.0056 -0.0007 -0.0049 + -0.0002 -0.0068 -0.0002 -0.0055 -0.0060 + 0.0205 0.0086 -0.0023 0.0034 -0.0084 + -0.0022 -0.0061 -0.0064 -0.0019 -0.0020 + -0.0007 + ( 39.13%) 0.6255* H 24 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0020 -0.0006 -0.0028 -0.0220 + -0.0076 + 17. (0.98873) BD ( 1) C 8 - C 9 + ( 50.35%) 0.7096* C 8 s( 32.26%)p 2.10( 67.69%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5680 -0.0059 0.0003 0.0000 + -0.2913 -0.0095 -0.0010 0.6906 -0.0069 + 0.0040 -0.3389 0.0061 -0.0031 -0.0088 + -0.0075 0.0046 0.0034 -0.0096 -0.0076 + -0.0053 -0.0079 -0.0051 -0.0022 0.0034 + 0.0006 -0.0010 0.0026 0.0028 0.0034 + 0.0004 + ( 49.65%) 0.7046* C 9 s( 34.42%)p 1.90( 65.37%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0000 0.5867 -0.0040 -0.0009 -0.0002 + 0.3124 0.0180 -0.0028 -0.6577 -0.0088 + 0.0084 0.3507 0.0027 -0.0050 -0.0169 + -0.0031 0.0094 0.0018 -0.0280 -0.0003 + -0.0261 0.0003 -0.0066 -0.0008 -0.0074 + -0.0013 0.0008 -0.0066 -0.0066 -0.0068 + 0.0010 + 18. (0.79724) BD ( 2) C 8 - C 9 + ( 39.63%) 0.6295* C 8 s( 0.02%)p99.99( 99.93%)d 1.03( 0.02%) + f 1.33( 0.03%) + -0.0000 -0.0138 -0.0037 -0.0001 -0.0001 + 0.0563 0.0026 -0.0007 0.4678 0.0014 + 0.0029 0.8816 -0.0038 0.0085 -0.0011 + -0.0037 -0.0038 -0.0060 0.0037 0.0052 + -0.0038 -0.0049 -0.0037 -0.0071 -0.0080 + -0.0012 -0.0100 0.0091 -0.0025 0.0019 + 0.0038 + ( 60.37%) 0.7770* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0028 -0.0042 -0.0000 -0.0001 + 0.0722 -0.0037 0.0014 0.4933 -0.0082 + 0.0098 0.8661 -0.0164 0.0156 -0.0021 + -0.0018 -0.0037 -0.0015 -0.0039 -0.0037 + 0.0065 0.0011 0.0097 0.0042 -0.0045 + -0.0002 -0.0153 0.0053 -0.0027 0.0015 + -0.0002 + 19. (0.98882) BD ( 1) C 8 - C 19 + ( 51.02%) 0.7143* C 8 s( 34.03%)p 1.94( 65.91%)d 0.00( 0.06%) + f 0.00( 0.00%) + -0.0002 0.5834 -0.0011 -0.0014 -0.0001 + -0.5143 -0.0127 -0.0014 -0.5363 0.0098 + -0.0028 0.3265 -0.0060 0.0018 0.0178 + 0.0070 -0.0097 -0.0046 -0.0065 -0.0048 + 0.0002 -0.0002 -0.0039 -0.0033 -0.0041 + 0.0006 0.0009 -0.0001 0.0033 0.0016 + -0.0031 + ( 48.98%) 0.6998* C 19 s( 34.63%)p 1.88( 65.18%)d 0.00( 0.17%) + f 0.00( 0.02%) + 0.0000 0.5885 -0.0032 -0.0032 -0.0003 + 0.5457 0.0265 -0.0083 0.5011 0.0018 + -0.0086 -0.3193 -0.0028 0.0052 0.0274 + 0.0047 -0.0168 -0.0028 -0.0218 0.0001 + -0.0049 0.0018 -0.0108 -0.0004 0.0077 + -0.0014 -0.0015 0.0005 -0.0080 -0.0040 + 0.0064 + 20. (0.99150) BD ( 1) C 9 - C 10 + ( 50.08%) 0.7077* C 9 s( 36.50%)p 1.74( 63.36%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6039 0.0169 0.0037 -0.0002 + -0.7798 -0.0180 0.0022 0.1549 0.0245 + 0.0043 -0.0213 -0.0110 -0.0032 -0.0002 + -0.0056 -0.0051 0.0031 0.0005 0.0014 + 0.0305 0.0033 -0.0170 -0.0014 0.0019 + 0.0060 -0.0015 0.0003 0.0014 -0.0049 + 0.0046 + ( 49.92%) 0.7065* C 10 s( 36.56%)p 1.73( 63.30%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6044 0.0159 0.0049 0.0004 + 0.7844 0.0239 -0.0004 -0.1293 0.0171 + 0.0040 0.0033 -0.0102 -0.0035 -0.0206 + 0.0020 0.0068 -0.0025 -0.0044 0.0027 + 0.0207 0.0078 -0.0177 -0.0019 0.0012 + -0.0067 0.0011 -0.0007 -0.0015 0.0071 + -0.0022 + 21. (0.98970) BD ( 1) C 9 - H 25 + ( 60.87%) 0.7802* C 9 s( 29.02%)p 2.44( 70.90%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0004 0.5385 -0.0114 -0.0032 0.0002 + 0.5348 -0.0074 -0.0080 0.5456 -0.0053 + -0.0075 -0.3537 0.0023 0.0058 0.0206 + 0.0031 -0.0127 -0.0020 -0.0112 -0.0008 + -0.0005 -0.0012 -0.0048 0.0007 0.0057 + -0.0016 -0.0004 0.0011 -0.0062 -0.0021 + 0.0034 + ( 39.13%) 0.6256* H 25 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0026 0.0008 -0.0109 -0.0112 + 0.0078 + 22. (0.98769) BD ( 1) C 10 - C 11 + ( 48.98%) 0.6999* C 10 s( 35.16%)p 1.84( 64.63%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5930 -0.0012 -0.0016 -0.0004 + -0.5377 -0.0183 0.0064 -0.4887 -0.0019 + 0.0075 0.3432 0.0011 -0.0050 0.0304 + 0.0017 -0.0188 -0.0014 -0.0219 -0.0005 + -0.0041 0.0013 -0.0107 -0.0002 -0.0065 + 0.0020 0.0006 -0.0000 0.0082 0.0037 + -0.0058 + ( 51.02%) 0.7143* C 11 s( 33.71%)p 1.97( 66.25%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0001 0.5806 0.0005 -0.0006 0.0002 + 0.5181 0.0071 0.0027 0.5515 -0.0091 + 0.0015 -0.2996 0.0095 -0.0018 0.0082 + 0.0098 -0.0071 -0.0048 -0.0050 -0.0045 + 0.0027 -0.0001 -0.0064 -0.0020 0.0018 + -0.0004 -0.0009 -0.0001 -0.0034 -0.0019 + 0.0023 + 23. (0.83040) BD ( 2) C 10 - C 11 + ( 39.77%) 0.6307* C 10 s( 0.01%)p99.99( 99.91%)d 4.05( 0.05%) + f 3.24( 0.04%) + -0.0002 -0.0106 -0.0012 -0.0008 0.0000 + 0.0866 0.0012 0.0008 0.4974 -0.0031 + 0.0074 0.8625 -0.0013 0.0123 -0.0072 + 0.0001 -0.0063 -0.0001 -0.0070 -0.0051 + 0.0064 0.0034 0.0145 0.0057 -0.0058 + -0.0059 -0.0154 0.0072 0.0006 -0.0023 + 0.0023 + ( 60.23%) 0.7761* C 11 s( 0.01%)p99.99( 99.97%)d 1.16( 0.01%) + f 1.03( 0.01%) + -0.0000 -0.0103 -0.0005 -0.0004 -0.0000 + 0.0581 0.0024 0.0017 0.4423 0.0070 + 0.0003 0.8948 0.0023 0.0048 0.0037 + 0.0042 0.0050 0.0058 -0.0013 0.0026 + 0.0009 -0.0012 0.0001 -0.0047 -0.0043 + -0.0012 -0.0085 0.0038 -0.0015 0.0002 + 0.0004 + 24. (0.98876) BD ( 1) C 10 - H 26 + ( 60.30%) 0.7765* C 10 s( 28.18%)p 2.55( 71.74%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5307 -0.0111 -0.0035 0.0001 + -0.2912 0.0058 0.0043 0.7038 -0.0098 + -0.0094 -0.3702 0.0033 0.0060 -0.0143 + -0.0020 0.0073 0.0018 -0.0164 -0.0026 + -0.0113 -0.0044 -0.0055 0.0007 0.0066 + 0.0014 -0.0007 0.0060 0.0041 0.0034 + -0.0006 + ( 39.70%) 0.6301* H 26 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0015 0.0007 0.0064 -0.0144 + 0.0083 + 25. (0.98657) BD ( 1) C 11 - C 12 + ( 50.26%) 0.7089* C 11 s( 32.49%)p 2.08( 67.43%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5700 -0.0043 0.0005 -0.0003 + -0.8070 -0.0113 0.0124 0.1499 0.0021 + -0.0024 -0.0152 -0.0002 0.0003 -0.0074 + -0.0042 0.0019 0.0003 0.0059 -0.0004 + 0.0186 0.0114 -0.0083 -0.0065 0.0003 + 0.0066 -0.0012 0.0003 0.0017 -0.0068 + 0.0042 + ( 49.74%) 0.7053* C 12 s( 32.08%)p 2.11( 67.84%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5664 -0.0034 0.0006 -0.0002 + 0.8095 0.0114 -0.0130 -0.1504 -0.0021 + 0.0023 0.0149 0.0002 -0.0002 -0.0082 + -0.0026 0.0004 0.0005 -0.0020 0.0010 + 0.0217 0.0067 -0.0087 -0.0058 -0.0004 + -0.0077 0.0015 0.0008 0.0009 0.0063 + -0.0039 + 26. (0.98767) BD ( 1) C 11 - C 18 + ( 51.06%) 0.7146* C 11 s( 33.74%)p 1.96( 66.22%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0001 0.5809 0.0014 -0.0011 0.0000 + 0.2756 0.0096 0.0027 -0.6907 0.0057 + -0.0023 0.3301 -0.0088 0.0021 -0.0080 + -0.0067 0.0060 0.0028 -0.0067 -0.0057 + -0.0060 -0.0065 -0.0039 -0.0016 -0.0018 + 0.0006 0.0005 -0.0022 -0.0019 -0.0027 + 0.0010 + ( 48.94%) 0.6996* C 18 s( 35.09%)p 1.84( 64.70%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5924 -0.0027 -0.0032 -0.0006 + -0.3122 -0.0192 0.0047 0.6563 0.0101 + -0.0108 -0.3438 -0.0028 0.0057 -0.0171 + -0.0044 0.0083 0.0025 -0.0294 -0.0020 + -0.0211 -0.0025 -0.0124 -0.0000 0.0076 + 0.0003 -0.0012 0.0059 0.0056 0.0074 + -0.0009 + 27. (0.98800) BD ( 1) C 12 - C 13 + ( 50.82%) 0.7129* C 12 s( 33.94%)p 1.95( 66.02%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5826 0.0021 -0.0007 0.0001 + -0.5208 -0.0069 -0.0048 -0.6179 0.0106 + -0.0024 -0.0835 0.0055 -0.0014 0.0154 + 0.0071 0.0041 0.0002 0.0014 0.0018 + 0.0002 -0.0011 -0.0092 -0.0029 0.0007 + 0.0017 0.0029 0.0002 -0.0016 0.0032 + -0.0024 + ( 49.18%) 0.7013* C 13 s( 35.39%)p 1.82( 64.41%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5949 -0.0027 -0.0015 -0.0005 + 0.5437 0.0219 -0.0058 0.5779 0.0027 + -0.0096 0.1180 0.0000 -0.0017 0.0324 + 0.0067 0.0061 0.0008 0.0075 0.0010 + -0.0066 -0.0006 -0.0239 -0.0011 -0.0029 + -0.0049 -0.0063 -0.0006 0.0029 -0.0065 + 0.0059 + 28. (0.81678) BD ( 2) C 12 - C 13 + ( 47.95%) 0.6925* C 12 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.01%) + 0.0000 -0.0076 -0.0009 0.0002 -0.0000 + -0.0339 -0.0033 -0.0027 -0.1127 -0.0057 + 0.0009 0.9928 0.0007 0.0060 0.0014 + 0.0019 -0.0109 -0.0072 0.0001 -0.0078 + 0.0003 -0.0006 -0.0013 -0.0024 -0.0114 + 0.0012 0.0034 -0.0000 -0.0007 0.0004 + 0.0001 + ( 52.05%) 0.7214* C 13 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + -0.0000 -0.0061 -0.0012 -0.0003 0.0000 + -0.0441 -0.0004 -0.0007 -0.1534 0.0041 + -0.0033 0.9865 -0.0138 0.0183 -0.0027 + 0.0001 0.0036 0.0000 0.0133 0.0082 + 0.0025 0.0006 0.0048 0.0017 -0.0168 + 0.0029 0.0065 0.0011 0.0043 0.0009 + -0.0005 + 29. (0.98796) BD ( 1) C 12 - C 17 + ( 50.82%) 0.7129* C 12 s( 33.92%)p 1.95( 66.04%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5824 0.0020 -0.0006 0.0001 + -0.2671 -0.0100 -0.0038 0.7630 -0.0076 + 0.0036 0.0818 -0.0059 0.0015 -0.0118 + -0.0047 -0.0030 0.0003 0.0021 0.0014 + -0.0101 -0.0057 -0.0094 -0.0029 -0.0008 + 0.0006 -0.0033 -0.0009 -0.0009 0.0036 + -0.0018 + ( 49.18%) 0.7013* C 17 s( 35.40%)p 1.82( 64.40%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5950 -0.0027 -0.0016 -0.0005 + 0.3032 0.0195 -0.0022 -0.7361 -0.0102 + 0.0109 -0.0978 0.0006 0.0019 -0.0199 + -0.0046 -0.0023 -0.0006 0.0079 0.0010 + -0.0266 -0.0049 -0.0243 -0.0012 0.0024 + -0.0024 0.0079 0.0020 0.0014 -0.0084 + 0.0031 + 30. (0.99103) BD ( 1) C 13 - C 14 + ( 50.22%) 0.7086* C 13 s( 36.11%)p 1.77( 63.76%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6007 0.0152 0.0045 0.0003 + -0.7876 -0.0230 0.0002 0.1268 -0.0202 + -0.0045 -0.0117 -0.0028 -0.0015 -0.0226 + 0.0010 -0.0013 0.0009 0.0005 -0.0009 + 0.0182 0.0095 -0.0179 -0.0011 0.0011 + 0.0068 0.0001 -0.0006 -0.0006 -0.0064 + 0.0010 + ( 49.78%) 0.7056* C 14 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0057 0.0022 -0.0003 + 0.7809 0.0193 -0.0070 -0.1682 -0.0297 + -0.0004 0.0168 -0.0035 -0.0000 -0.0017 + -0.0057 0.0027 -0.0005 0.0009 -0.0005 + 0.0285 0.0052 -0.0211 -0.0016 -0.0003 + -0.0078 0.0018 0.0005 0.0003 0.0053 + -0.0052 + 31. (0.98896) BD ( 1) C 13 - H 27 + ( 60.44%) 0.7774* C 13 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5328 0.0104 0.0033 -0.0002 + -0.2807 0.0066 0.0042 0.7903 -0.0095 + -0.0112 0.1071 0.0004 -0.0020 0.0150 + 0.0041 0.0018 0.0011 -0.0051 -0.0015 + 0.0150 0.0063 0.0111 0.0015 -0.0025 + 0.0029 -0.0075 -0.0025 -0.0012 0.0046 + -0.0030 + ( 39.56%) 0.6290* H 27 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0016 -0.0010 0.0062 -0.0168 + -0.0029 + 32. (0.99146) BD ( 1) C 14 - C 15 + ( 50.01%) 0.7072* C 14 s( 35.68%)p 1.80( 64.17%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5973 0.0075 0.0002 0.0000 + -0.2996 -0.0317 0.0026 0.7369 0.0125 + -0.0046 0.0881 -0.0001 -0.0003 -0.0095 + -0.0075 -0.0010 -0.0010 0.0076 0.0003 + -0.0298 -0.0012 -0.0174 -0.0021 -0.0020 + 0.0043 -0.0071 -0.0017 -0.0015 0.0065 + -0.0013 + ( 49.99%) 0.7070* C 15 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5969 0.0061 0.0008 -0.0001 + 0.2454 -0.0175 -0.0021 -0.7572 -0.0317 + 0.0059 -0.0860 -0.0050 0.0007 -0.0226 + -0.0036 -0.0020 -0.0006 0.0053 0.0014 + -0.0127 -0.0088 -0.0200 -0.0020 0.0019 + -0.0023 0.0065 0.0022 0.0011 -0.0043 + 0.0052 + 33. (0.83339) BD ( 2) C 14 - C 15 + ( 48.00%) 0.6928* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0026 -0.0001 -0.0004 0.0000 + -0.0485 0.0010 -0.0013 -0.1358 0.0028 + -0.0024 0.9889 -0.0181 0.0183 -0.0005 + -0.0008 0.0037 0.0003 0.0097 0.0107 + 0.0014 0.0012 0.0027 0.0026 -0.0153 + 0.0015 0.0050 0.0012 -0.0017 -0.0003 + 0.0002 + ( 52.00%) 0.7211* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0004 -0.0001 -0.0003 -0.0000 + -0.0437 0.0009 -0.0008 -0.1270 0.0034 + -0.0024 0.9903 -0.0212 0.0189 -0.0009 + -0.0005 0.0091 0.0074 -0.0042 -0.0077 + -0.0012 -0.0012 -0.0002 -0.0012 -0.0150 + 0.0018 0.0053 -0.0006 0.0002 0.0001 + 0.0001 + 34. (0.98870) BD ( 1) C 14 - H 28 + ( 60.40%) 0.7772* C 14 s( 28.39%)p 2.52( 71.52%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5327 0.0108 0.0026 -0.0003 + 0.5427 -0.0126 -0.0056 0.6383 -0.0147 + -0.0056 0.1129 -0.0025 -0.0013 -0.0251 + -0.0062 -0.0031 -0.0013 -0.0022 -0.0015 + 0.0075 -0.0005 -0.0016 0.0056 -0.0041 + -0.0081 -0.0088 -0.0011 0.0027 -0.0010 + 0.0014 + ( 39.60%) 0.6293* H 28 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0007 -0.0009 -0.0146 -0.0179 + -0.0033 + 35. (0.99146) BD ( 1) C 15 - C 16 + ( 49.99%) 0.7070* C 15 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5969 0.0061 0.0007 -0.0001 + 0.4978 -0.0051 -0.0041 0.6187 0.0359 + -0.0048 0.1016 0.0045 -0.0008 0.0252 + 0.0085 0.0051 0.0010 0.0050 0.0013 + 0.0056 -0.0042 -0.0197 -0.0020 -0.0023 + -0.0044 -0.0052 -0.0009 0.0025 -0.0066 + 0.0013 + ( 50.01%) 0.7072* C 16 s( 35.68%)p 1.80( 64.17%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5973 0.0076 0.0001 0.0000 + -0.5411 -0.0340 0.0040 -0.5806 -0.0003 + 0.0034 -0.1032 -0.0012 0.0004 0.0268 + 0.0063 0.0040 0.0014 0.0075 0.0001 + -0.0159 0.0042 -0.0173 -0.0019 0.0025 + 0.0064 0.0050 0.0000 -0.0026 0.0041 + -0.0051 + 36. (0.98897) BD ( 1) C 15 - H 29 + ( 60.48%) 0.7777* C 15 s( 28.67%)p 2.49( 71.24%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5353 0.0104 0.0017 -0.0003 + 0.8294 -0.0181 -0.0085 -0.1545 0.0034 + 0.0016 0.0166 -0.0004 -0.0001 0.0089 + 0.0028 0.0002 -0.0003 0.0035 -0.0001 + -0.0234 -0.0073 -0.0005 0.0055 -0.0006 + -0.0122 0.0023 0.0012 0.0019 0.0022 + -0.0014 + ( 39.52%) 0.6287* H 29 s( 99.94%)p 0.00( 0.06%) + -0.9997 0.0006 -0.0010 -0.0231 0.0043 + -0.0005 + 37. (0.99104) BD ( 1) C 16 - C 17 + ( 49.78%) 0.7056* C 16 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0057 0.0023 -0.0003 + 0.7892 0.0286 -0.0064 -0.1239 0.0208 + 0.0029 0.0123 0.0044 -0.0003 -0.0179 + 0.0008 0.0001 0.0007 0.0011 -0.0006 + 0.0223 0.0077 -0.0211 -0.0016 -0.0004 + -0.0080 0.0011 0.0006 0.0003 0.0070 + -0.0025 + ( 50.22%) 0.7086* C 17 s( 36.11%)p 1.77( 63.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6007 0.0153 0.0046 0.0003 + -0.7803 -0.0142 0.0015 0.1654 0.0272 + 0.0040 -0.0196 0.0021 0.0016 0.0045 + -0.0071 0.0035 -0.0008 0.0001 -0.0007 + 0.0285 0.0065 -0.0178 -0.0012 -0.0005 + 0.0064 -0.0026 -0.0005 -0.0004 -0.0037 + 0.0053 + 38. (0.84074) BD ( 2) C 16 - C 17 + ( 48.19%) 0.6942* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0010 0.0004 0.0005 -0.0000 + -0.0380 0.0013 -0.0002 -0.1394 0.0023 + -0.0027 0.9889 -0.0181 0.0182 -0.0001 + -0.0016 0.0084 0.0085 -0.0083 -0.0061 + -0.0012 -0.0013 -0.0013 -0.0010 -0.0158 + 0.0024 0.0051 0.0025 0.0008 0.0003 + -0.0002 + ( 51.81%) 0.7198* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0001 0.0055 -0.0000 0.0008 -0.0001 + -0.0518 0.0026 -0.0019 -0.1477 0.0045 + -0.0044 0.9869 -0.0176 0.0236 0.0010 + 0.0016 -0.0063 -0.0116 -0.0075 -0.0009 + -0.0044 0.0019 -0.0039 -0.0009 -0.0157 + 0.0011 0.0063 -0.0009 -0.0037 -0.0007 + 0.0009 + 39. (0.98870) BD ( 1) C 16 - H 30 + ( 60.39%) 0.7771* C 16 s( 28.38%)p 2.52( 71.52%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5326 -0.0108 -0.0025 0.0003 + -0.2807 0.0065 0.0033 0.7911 -0.0183 + -0.0073 0.1002 -0.0022 -0.0011 -0.0137 + -0.0050 -0.0029 -0.0003 0.0025 0.0015 + -0.0224 -0.0038 0.0015 -0.0057 -0.0036 + 0.0045 -0.0113 -0.0027 -0.0006 0.0018 + -0.0002 + ( 39.61%) 0.6293* H 30 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0007 0.0009 0.0073 -0.0219 + -0.0028 + 40. (0.98896) BD ( 1) C 17 - H 31 + ( 60.42%) 0.7773* C 17 s( 28.39%)p 2.52( 71.53%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5327 -0.0103 -0.0033 0.0002 + 0.5422 -0.0097 -0.0076 0.6375 -0.0066 + -0.0087 0.1210 -0.0000 -0.0023 0.0211 + 0.0073 0.0041 0.0016 0.0048 0.0012 + -0.0011 -0.0020 -0.0109 -0.0014 -0.0028 + -0.0053 -0.0059 -0.0009 0.0029 -0.0047 + 0.0026 + ( 39.58%) 0.6291* H 31 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0015 0.0010 -0.0117 -0.0135 + -0.0032 + 41. (0.99139) BD ( 1) C 18 - C 19 + ( 49.88%) 0.7062* C 18 s( 36.41%)p 1.74( 63.45%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6032 0.0139 0.0035 0.0000 + 0.7781 0.0170 -0.0032 -0.1667 -0.0249 + -0.0021 0.0118 0.0115 0.0011 0.0003 + -0.0064 -0.0055 0.0026 -0.0025 0.0015 + 0.0293 0.0058 -0.0189 -0.0025 -0.0010 + -0.0061 0.0017 0.0008 -0.0015 0.0052 + -0.0057 + ( 50.12%) 0.7080* C 19 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.6052 0.0128 0.0026 -0.0002 + -0.7835 -0.0295 0.0029 0.1280 -0.0168 + -0.0030 -0.0269 0.0120 0.0013 -0.0189 + 0.0010 0.0066 -0.0013 -0.0033 0.0029 + 0.0202 0.0081 -0.0164 -0.0018 -0.0002 + 0.0058 -0.0006 0.0004 0.0003 -0.0068 + 0.0018 + 42. (0.88116) BD ( 2) C 18 - C 19 + ( 42.25%) 0.6500* C 18 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.03%) + 0.0000 0.0096 -0.0004 0.0018 -0.0000 + 0.0836 -0.0029 0.0014 0.4862 -0.0084 + 0.0106 0.8690 -0.0137 0.0199 0.0058 + 0.0064 0.0110 0.0107 0.0017 -0.0010 + -0.0030 0.0022 -0.0056 -0.0011 -0.0063 + 0.0002 -0.0150 0.0063 -0.0037 0.0023 + 0.0006 + ( 57.75%) 0.7599* C 19 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 0.0089 -0.0017 0.0008 -0.0002 + 0.0561 -0.0042 0.0005 0.4843 -0.0105 + 0.0090 0.8723 -0.0181 0.0175 -0.0034 + -0.0034 -0.0082 -0.0057 0.0052 0.0030 + -0.0051 -0.0020 -0.0062 -0.0030 -0.0061 + -0.0032 -0.0131 0.0067 -0.0006 -0.0007 + 0.0021 + 43. (0.98736) BD ( 1) C 18 - H 32 + ( 60.39%) 0.7771* C 18 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5330 0.0080 0.0005 -0.0006 + 0.5360 -0.0118 -0.0024 0.5500 -0.0102 + -0.0034 -0.3534 0.0059 -0.0002 -0.0199 + -0.0074 0.0116 0.0043 0.0018 0.0059 + -0.0011 0.0022 -0.0014 0.0021 0.0099 + -0.0044 -0.0000 0.0037 -0.0073 0.0006 + 0.0020 + ( 39.61%) 0.6294* H 32 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0013 -0.0008 -0.0159 -0.0142 + 0.0101 + 44. (0.98818) BD ( 1) C 19 - H 33 + ( 60.90%) 0.7804* C 19 s( 28.67%)p 2.49( 71.25%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5353 0.0089 -0.0000 -0.0003 + -0.2853 0.0062 0.0013 0.7042 -0.0135 + -0.0042 -0.3672 0.0073 0.0019 0.0134 + 0.0041 -0.0091 -0.0018 0.0055 0.0060 + 0.0174 0.0046 -0.0055 0.0027 0.0099 + 0.0035 -0.0019 0.0066 0.0027 0.0005 + 0.0022 + ( 39.10%) 0.6253* H 33 s( 99.95%)p 0.00( 0.05%) + -0.9997 -0.0019 -0.0006 0.0087 -0.0189 + 0.0099 + 45. (0.99959) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 -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 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 46. (0.99952) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 -0.0000 + 0.0001 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 + 47. (0.99957) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0003 0.0000 0.0000 0.0002 -0.0000 + -0.0000 0.0001 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 -0.0000 + 0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 + 48. (0.99960) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0003 -0.0000 + -0.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 49. (0.99960) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0003 -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 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 50. (0.99960) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0003 -0.0000 -0.0000 -0.0002 0.0000 + 0.0000 -0.0001 0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 51. (0.99958) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 0.0000 0.0000 + -0.0000 0.0000 -0.0000 -0.0003 0.0000 + 0.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 52. (0.99952) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 -0.0000 + -0.0001 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 0.0000 0.0000 0.0000 + -0.0000 + 53. (0.99957) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0002 -0.0000 -0.0000 0.0002 -0.0000 + -0.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 + 54. (0.99955) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 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 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 + 55. (0.99954) CR ( 1) C 11 s(100.00%) + 1.0000 0.0001 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 0.0000 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 56. (0.99953) CR ( 1) C 12 s(100.00%) + 1.0000 0.0001 0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 + 57. (0.99955) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0001 -0.0000 -0.0000 -0.0003 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 0.0000 -0.0000 + 0.0000 + 58. (0.99960) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0003 0.0000 + 0.0000 -0.0001 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 + 59. (0.99959) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0003 0.0000 0.0000 0.0001 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 60. (0.99960) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0003 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 + 61. (0.99955) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0002 -0.0000 -0.0000 0.0003 -0.0000 + -0.0000 0.0001 -0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 + 62. (0.99955) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 -0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0003 0.0000 + 0.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 + 63. (0.99958) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 0.0000 0.0000 + 0.0001 -0.0000 -0.0000 -0.0003 0.0000 + 0.0000 0.0001 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 + 64. (0.91022) LP ( 1) C 1 s( 19.61%)p 4.10( 80.37%)d 0.00( 0.01%) + f 0.00( 0.01%) + -0.0002 0.4421 -0.0241 -0.0015 -0.0003 + 0.1329 0.0058 -0.0002 -0.8833 -0.0363 + 0.0004 0.0674 0.0023 0.0000 -0.0008 + 0.0008 -0.0001 -0.0022 0.0008 0.0004 + -0.0034 0.0028 0.0090 0.0048 -0.0008 + -0.0005 0.0041 -0.0002 0.0013 0.0029 + -0.0062 + 65. (0.72037) LP ( 2) C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.01%) + f 0.00( 0.02%) + 0.0000 0.0029 -0.0001 0.0000 -0.0000 + -0.0193 -0.0001 -0.0003 -0.0774 -0.0012 + -0.0004 -0.9966 -0.0089 -0.0063 0.0005 + -0.0015 0.0014 0.0005 -0.0068 -0.0032 + 0.0003 0.0007 0.0008 0.0004 0.0115 + 0.0006 0.0011 -0.0092 -0.0028 -0.0008 + -0.0014 + 66. (0.00342) RY*( 1) C 1 s( 1.44%)p66.82( 96.11%)d 1.70( 2.45%) + f 0.00( 0.00%) + 0.0000 0.0217 0.1179 -0.0005 -0.0032 + 0.0045 -0.1440 0.0044 -0.0330 0.9675 + -0.0286 0.0018 -0.0492 0.0030 0.0406 + -0.0102 -0.0072 0.0269 0.0076 0.0046 + 0.1389 -0.0387 -0.0010 0.0325 -0.0010 + -0.0021 0.0004 0.0006 -0.0045 0.0006 + -0.0015 + 67. (0.00196) RY*( 2) C 1 s( 0.00%)p 1.00( 98.19%)d 0.02( 1.78%) + f 0.00( 0.03%) + 0.0000 0.0002 0.0032 0.0046 -0.0006 + 0.0022 0.2420 -0.0231 0.0006 -0.0132 + -0.0043 0.0082 -0.9589 -0.0556 0.0483 + -0.0377 -0.0185 -0.0064 0.1065 0.0402 + -0.0191 0.0086 -0.0142 -0.0048 0.0143 + 0.0012 0.0036 0.0021 0.0013 -0.0060 + -0.0041 + 68. (0.00090) RY*( 3) C 1 s( 0.06%)p99.99( 94.66%)d77.69( 5.02%) + f 3.93( 0.25%) + -0.0000 0.0009 0.0186 -0.0172 -0.0018 + -0.0213 -0.9272 -0.0671 -0.0035 -0.1526 + -0.0278 0.0028 -0.2239 -0.0875 -0.1899 + -0.0627 0.0050 -0.0014 0.0613 0.0561 + 0.0551 0.0153 -0.0044 -0.0047 -0.0114 + -0.0150 -0.0031 0.0086 -0.0106 -0.0415 + -0.0165 + 69. (0.00034) RY*( 4) C 1 s( 24.57%)p 0.19( 4.75%)d 2.84( 69.84%) + f 0.03( 0.84%) + 0.0000 -0.0037 0.4955 0.0092 -0.0093 + 0.0024 0.0184 -0.0365 -0.0131 -0.0714 + 0.2008 0.0011 0.0070 0.0123 0.0928 + 0.0127 0.8041 0.0955 0.1211 0.0207 + 0.1300 0.0250 -0.0349 0.0101 -0.0041 + 0.0033 0.0257 0.0180 -0.0737 -0.0230 + 0.0381 + 70. (0.00014) RY*( 5) C 1 s( 0.94%)p25.44( 23.81%)d78.53( 73.51%) + f 1.85( 1.74%) + 0.0000 -0.0005 0.0951 -0.0177 -0.0020 + 0.0277 0.2253 -0.2355 0.0018 0.0251 + -0.0608 -0.0003 0.0711 -0.3489 -0.7665 + 0.0832 -0.0334 -0.0450 0.2098 0.2092 + 0.2179 -0.0375 -0.0210 -0.0208 0.0483 + 0.0280 0.0043 -0.0711 -0.0348 -0.0792 + -0.0409 + 71. (0.00011) RY*( 6) C 1 s( 69.91%)p 0.05( 3.23%)d 0.32( 22.69%) + f 0.06( 4.18%) + 0.0000 -0.0034 0.7819 -0.2925 -0.0462 + 0.0008 0.0159 0.0061 -0.0194 -0.0932 + -0.1326 0.0008 0.0078 0.0725 0.0569 + -0.0611 -0.4542 -0.0148 -0.0859 -0.0147 + -0.0702 -0.0122 0.0189 -0.0183 -0.0148 + 0.0111 -0.0267 0.0497 -0.1560 -0.0955 + 0.0695 + 72. (0.00006) RY*( 7) C 1 s( 36.76%)p 0.01( 0.38%)d 1.39( 50.99%) + f 0.32( 11.87%) + 73. (0.00006) RY*( 8) C 1 s( 0.84%)p28.12( 23.63%)d53.58( 45.01%) + f36.32( 30.52%) + 74. (0.00003) RY*( 9) C 1 s( 4.34%)p13.58( 58.89%)d 6.30( 27.33%) + f 2.18( 9.45%) + 75. (0.00003) RY*(10) C 1 s( 1.23%)p24.65( 30.26%)d33.54( 41.17%) + f22.28( 27.35%) + 76. (0.00001) RY*(11) C 1 s( 0.41%)p22.64( 9.26%)d99.99( 85.79%) + f11.10( 4.54%) + 77. (0.00001) RY*(12) C 1 s( 0.42%)p99.99( 63.92%)d44.27( 18.65%) + f40.37( 17.01%) + 78. (0.00000) RY*(13) C 1 s( 0.06%)p16.87( 0.95%)d99.99( 98.01%) + f17.60( 0.99%) + 79. (0.00000) RY*(14) C 1 s( 0.41%)p 3.37( 1.39%)d99.99( 91.41%) + f16.45( 6.79%) + 80. (0.00000) RY*(15) C 1 s( 98.06%)p 0.01( 1.27%)d 0.00( 0.21%) + f 0.00( 0.47%) + 81. (0.00000) RY*(16) C 1 s( 7.79%)p 0.70( 5.42%)d10.84( 84.44%) + f 0.30( 2.35%) + 82. (0.00001) RY*(17) C 1 s( 4.07%)p 1.44( 5.88%)d21.64( 88.10%) + f 0.48( 1.95%) + 83. (0.00001) RY*(18) C 1 s( 1.42%)p 4.33( 6.13%)d64.11( 90.86%) + f 1.12( 1.59%) + 84. (0.00001) RY*(19) C 1 s( 33.13%)p 0.21( 7.07%)d 1.74( 57.75%) + f 0.06( 2.06%) + 85. (0.00000) RY*(20) C 1 s( 0.02%)p41.66( 0.75%)d28.03( 0.50%) + f99.99( 98.73%) + 86. (0.00001) RY*(21) C 1 s( 0.01%)p 1.00( 0.19%)d 4.09( 0.76%) + f99.99( 99.04%) + 87. (0.00000) RY*(22) C 1 s( 0.05%)p 9.15( 0.42%)d 9.78( 0.45%) + f99.99( 99.09%) + 88. (0.00000) RY*(23) C 1 s( 0.04%)p99.99( 4.76%)d99.99( 23.41%) + f99.99( 71.80%) + 89. (0.00001) RY*(24) C 1 s( 2.71%)p 4.25( 11.51%)d 0.22( 0.61%) + f31.44( 85.18%) + 90. (0.00001) RY*(25) C 1 s( 0.38%)p99.99( 46.55%)d14.13( 5.33%) + f99.99( 47.74%) + 91. (0.00001) RY*(26) C 1 s( 10.96%)p 0.08( 0.84%)d 1.26( 13.82%) + f 6.78( 74.38%) + 92. (0.00414) RY*( 1) C 2 s( 0.38%)p99.99( 94.63%)d13.05( 4.97%) + f 0.05( 0.02%) + -0.0000 -0.0113 0.0573 -0.0199 -0.0007 + -0.0166 0.8974 0.0374 0.0009 0.3660 + -0.0619 -0.0003 0.0364 0.0117 -0.1256 + -0.1544 -0.0173 -0.0039 0.0439 0.0529 + 0.0542 0.0055 -0.0251 0.0379 -0.0005 + -0.0022 0.0041 0.0022 0.0119 -0.0022 + -0.0046 + 93. (0.00171) RY*( 2) C 2 s( 9.44%)p 6.69( 63.13%)d 2.86( 26.99%) + f 0.05( 0.44%) + 0.0000 0.0065 0.3072 0.0015 0.0044 + -0.0017 0.2321 0.1852 -0.0016 -0.7167 + -0.1196 -0.0072 0.1131 0.0477 -0.0462 + -0.0829 0.1237 0.0229 0.0867 0.0020 + -0.1297 0.4687 -0.0257 0.0176 -0.0499 + 0.0093 -0.0024 0.0166 0.0218 -0.0325 + 0.0058 + 94. (0.00147) RY*( 3) C 2 s( 41.67%)p 0.95( 39.58%)d 0.44( 18.18%) + f 0.01( 0.56%) + 0.0000 -0.0033 0.6451 0.0245 -0.0013 + 0.0054 -0.2551 0.0988 0.0141 0.5062 + -0.1521 0.0024 0.2001 -0.0363 -0.1416 + 0.1283 0.1479 -0.0000 0.1544 -0.0767 + -0.1634 0.2495 0.0461 -0.0514 -0.0408 + -0.0043 -0.0320 -0.0194 -0.0130 -0.0471 + 0.0117 + 95. (0.00105) RY*( 4) C 2 s( 2.24%)p27.06( 60.67%)d16.31( 36.55%) + f 0.24( 0.53%) + 0.0000 0.0016 0.1484 0.0196 0.0007 + -0.0034 0.0189 0.0071 -0.0000 0.0023 + -0.0527 0.0054 -0.6931 -0.3509 -0.1034 + -0.0277 -0.3776 -0.3129 -0.1141 -0.2338 + -0.1287 0.1660 0.0362 -0.0207 -0.0121 + 0.0178 -0.0390 0.0192 0.0025 -0.0544 + 0.0059 + 96. (0.00057) RY*( 5) C 2 s( 1.42%)p11.61( 16.50%)d56.23( 79.92%) + f 1.52( 2.16%) + -0.0000 -0.0087 0.0068 0.1187 0.0012 + -0.0073 0.0178 0.0826 0.0014 -0.1099 + 0.3211 0.0017 -0.0929 0.1843 -0.7197 + 0.3842 -0.0997 0.1445 0.1676 -0.0576 + 0.2236 -0.0697 0.0228 -0.1267 0.0822 + -0.0628 -0.0068 -0.0428 0.0766 -0.0410 + -0.0380 + 97. (0.00050) RY*( 6) C 2 s( 31.01%)p 0.76( 23.43%)d 1.44( 44.62%) + f 0.03( 0.94%) + -0.0000 -0.0029 0.5512 -0.0791 0.0072 + 0.0095 0.0025 -0.3275 0.0057 -0.1154 + 0.0832 -0.0067 -0.2856 0.1583 0.1807 + -0.0856 0.1071 0.0449 0.0377 0.1067 + 0.5034 -0.2462 -0.1939 0.1681 0.0489 + -0.0055 0.0082 0.0510 0.0099 -0.0043 + 0.0648 + 98. (0.00037) RY*( 7) C 2 s( 5.90%)p 5.54( 32.69%)d10.30( 60.75%) + f 0.11( 0.66%) + 0.0000 -0.0004 0.2386 0.0447 0.0085 + -0.0013 0.0167 -0.1369 0.0062 -0.0862 + 0.1271 0.0093 0.5241 -0.0976 0.0045 + -0.0026 -0.6787 -0.0383 -0.3638 -0.0417 + 0.0607 -0.0695 -0.0512 0.0141 0.0065 + -0.0323 0.0153 0.0119 0.0277 -0.0612 + 0.0244 + 99. (0.00023) RY*( 8) C 2 s( 1.52%)p 3.63( 5.51%)d61.01( 92.66%) + f 0.20( 0.31%) + 0.0000 0.0048 -0.0518 0.1114 -0.0081 + -0.0053 0.0117 -0.2283 0.0011 0.0281 + 0.0287 -0.0094 -0.0220 -0.0255 0.0199 + 0.3248 -0.1114 -0.1836 0.1191 0.5830 + -0.0370 0.2405 0.3440 0.4929 0.0059 + -0.0126 0.0092 0.0376 0.0116 0.0229 + -0.0273 + 100. (0.00013) RY*( 9) C 2 s( 2.69%)p18.18( 48.87%)d15.68( 42.15%) + f 2.34( 6.29%) + 0.0000 -0.0075 -0.1032 0.1137 0.0568 + -0.0037 -0.1217 0.2448 0.0086 -0.0342 + -0.5899 0.0032 0.0710 -0.2443 -0.1719 + -0.0666 -0.2058 0.0273 0.2833 0.0982 + 0.3111 -0.1117 -0.3050 0.2286 -0.0033 + -0.1034 -0.0297 -0.1245 -0.0438 0.1839 + 0.0114 + 101. (0.00008) RY*(10) C 2 s( 8.44%)p 4.76( 40.21%)d 5.57( 46.97%) + f 0.52( 4.38%) + 102. (0.00007) RY*(11) C 2 s( 22.38%)p 0.30( 6.60%)d 2.86( 63.98%) + f 0.31( 7.04%) + 103. (0.00004) RY*(12) C 2 s( 5.75%)p 8.68( 49.89%)d 6.35( 36.49%) + f 1.37( 7.87%) + 104. (0.00005) RY*(13) C 2 s( 19.98%)p 0.39( 7.70%)d 3.29( 65.75%) + f 0.33( 6.57%) + 105. (0.00002) RY*(14) C 2 s( 21.37%)p 0.79( 16.97%)d 2.76( 59.02%) + f 0.12( 2.64%) + 106. (0.00002) RY*(15) C 2 s( 6.20%)p 0.78( 4.82%)d11.01( 68.24%) + f 3.35( 20.74%) + 107. (0.00001) RY*(16) C 2 s( 3.80%)p16.75( 63.62%)d 8.44( 32.03%) + f 0.15( 0.55%) + 108. (0.00000) RY*(17) C 2 s( 12.07%)p 0.53( 6.45%)d 6.51( 78.58%) + f 0.24( 2.90%) + 109. (0.00001) RY*(18) C 2 s( 2.34%)p 2.09( 4.90%)d39.35( 92.15%) + f 0.26( 0.60%) + 110. (0.00000) RY*(19) C 2 s( 98.25%)p 0.00( 0.13%)d 0.01( 1.26%) + f 0.00( 0.36%) + 111. (0.00000) RY*(20) C 2 s( 0.19%)p 6.87( 1.33%)d20.94( 4.06%) + f99.99( 94.41%) + 112. (0.00000) RY*(21) C 2 s( 0.03%)p27.79( 0.83%)d99.99( 6.51%) + f99.99( 92.62%) + 113. (0.00000) RY*(22) C 2 s( 0.05%)p 2.13( 0.10%)d87.37( 4.14%) + f99.99( 95.71%) + 114. (0.00000) RY*(23) C 2 s( 0.62%)p 3.08( 1.90%)d20.60( 12.71%) + f99.99( 84.78%) + 115. (0.00000) RY*(24) C 2 s( 0.18%)p 6.28( 1.13%)d21.98( 3.94%) + f99.99( 94.76%) + 116. (0.00000) RY*(25) C 2 s( 0.13%)p50.29( 6.35%)d99.99( 12.87%) + f99.99( 80.65%) + 117. (0.00000) RY*(26) C 2 s( 2.03%)p 1.10( 2.24%)d 2.11( 4.29%) + f45.06( 91.44%) + 118. (0.00235) RY*( 1) C 3 s( 0.81%)p99.99( 84.44%)d17.82( 14.49%) + f 0.31( 0.26%) + 0.0000 0.0060 0.0895 -0.0089 -0.0018 + 0.0144 0.8051 0.0944 -0.0051 -0.3341 + -0.0369 -0.0036 -0.2668 -0.0540 -0.0497 + -0.2046 0.0381 -0.1377 0.0238 -0.0216 + -0.1639 0.2178 0.0679 -0.0152 0.0040 + 0.0230 0.0077 0.0257 0.0078 -0.0348 + -0.0044 + 119. (0.00127) RY*( 2) C 3 s( 19.06%)p 3.88( 73.90%)d 0.36( 6.88%) + f 0.01( 0.16%) + -0.0000 0.0045 0.4363 -0.0008 0.0133 + -0.0001 -0.4247 -0.0475 0.0193 -0.5286 + -0.1114 -0.0047 -0.5130 0.0309 0.2019 + -0.0570 0.0488 -0.0612 0.0285 -0.0286 + 0.1189 0.0086 -0.0471 0.0245 -0.0062 + 0.0018 0.0145 -0.0201 0.0064 0.0087 + -0.0293 + 120. (0.00100) RY*( 3) C 3 s( 9.15%)p 8.89( 81.35%)d 1.00( 9.14%) + f 0.04( 0.36%) + -0.0000 0.0012 0.3008 -0.0311 0.0084 + -0.0013 0.0574 -0.0868 -0.0054 -0.4869 + 0.0430 0.0147 0.7353 -0.1511 0.0489 + -0.0060 -0.0103 0.0290 -0.2157 0.0106 + 0.0449 -0.0266 -0.1936 0.0337 -0.0062 + -0.0035 0.0063 -0.0314 -0.0225 -0.0116 + -0.0433 + 121. (0.00077) RY*( 4) C 3 s( 59.37%)p 0.28( 16.34%)d 0.36( 21.40%) + f 0.05( 2.89%) + -0.0000 0.0003 0.7656 -0.0867 -0.0033 + -0.0184 0.0631 0.0249 -0.0121 0.3812 + 0.1117 -0.0054 0.0052 0.0214 -0.2991 + 0.2412 -0.0439 0.0450 0.0133 -0.1030 + -0.0853 0.0985 0.1814 -0.0423 -0.0513 + 0.0846 0.0218 -0.0237 -0.0024 -0.0388 + -0.1287 + 122. (0.00028) RY*( 5) C 3 s( 4.80%)p 4.15( 19.95%)d15.07( 72.40%) + f 0.59( 2.85%) + 0.0000 -0.0061 0.1747 -0.1310 0.0172 + -0.0232 0.3201 -0.1511 -0.0292 0.2429 + -0.0088 -0.0058 -0.1169 -0.0011 0.2820 + -0.1852 -0.1583 0.0597 -0.1116 0.0996 + 0.5144 -0.5158 -0.1445 0.0871 -0.0213 + -0.0422 -0.0105 -0.1162 -0.0077 0.1013 + -0.0485 + 123. (0.00026) RY*( 6) C 3 s( 11.45%)p 1.15( 13.20%)d 6.51( 74.49%) + f 0.08( 0.86%) + -0.0000 -0.0014 0.1967 0.2753 -0.0015 + -0.0249 -0.0187 0.0728 -0.0010 0.3155 + 0.0003 0.0052 0.1416 0.0783 0.6954 + -0.2982 0.1524 -0.0549 -0.0183 0.0140 + -0.1746 0.3383 -0.0132 -0.0224 -0.0434 + 0.0204 -0.0161 0.0298 -0.0156 0.0155 + 0.0687 + 124. (0.00017) RY*( 7) C 3 s( 0.22%)p64.06( 14.36%)d99.99( 83.17%) + f10.04( 2.25%) + 0.0000 0.0002 0.0396 -0.0259 -0.0006 + -0.0016 0.0652 0.0722 -0.0038 -0.0597 + -0.1218 -0.0006 0.0986 0.3256 -0.0946 + 0.0323 0.3931 0.3593 0.2927 0.5067 + 0.3073 0.2095 0.0933 0.2206 0.0339 + -0.0158 -0.1069 0.0391 -0.0277 0.0437 + -0.0740 + 125. (0.00017) RY*( 8) C 3 s( 0.33%)p 7.44( 2.45%)d99.99( 95.18%) + f 6.21( 2.04%) + 0.0000 -0.0061 -0.0047 0.0536 0.0187 + 0.0063 0.0073 0.0191 0.0011 -0.1246 + -0.0698 0.0062 0.0353 0.0483 0.1368 + -0.0494 -0.7407 0.5134 0.2208 0.0296 + -0.0727 0.1103 0.2123 -0.0796 0.0087 + 0.0573 -0.0414 0.0161 0.1111 0.0521 + 0.0062 + 126. (0.00009) RY*( 9) C 3 s( 12.16%)p 0.63( 7.69%)d 6.07( 73.88%) + f 0.52( 6.27%) + 127. (0.00005) RY*(10) C 3 s( 12.01%)p 2.68( 32.13%)d 3.21( 38.51%) + f 1.45( 17.36%) + 128. (0.00003) RY*(11) C 3 s( 11.25%)p 0.32( 3.61%)d 6.70( 75.44%) + f 0.86( 9.69%) + 129. (0.00001) RY*(12) C 3 s( 0.26%)p99.99( 85.45%)d52.81( 13.62%) + f 2.62( 0.68%) + 130. (0.00001) RY*(13) C 3 s( 24.73%)p 1.92( 47.54%)d 0.90( 22.34%) + f 0.22( 5.39%) + 131. (0.00000) RY*(14) C 3 s( 12.93%)p 0.87( 11.29%)d 5.84( 75.49%) + f 0.02( 0.29%) + 132. (0.00000) RY*(15) C 3 s( 0.49%)p 8.19( 4.01%)d99.99( 95.32%) + f 0.37( 0.18%) + 133. (0.00001) RY*(16) C 3 s( 0.01%)p99.99( 78.52%)d99.99( 20.82%) + f63.42( 0.64%) + 134. (0.00001) RY*(17) C 3 s( 2.22%)p 1.29( 2.87%)d 3.22( 7.16%) + f39.48( 87.74%) + 135. (0.00001) RY*(18) C 3 s( 6.22%)p 2.19( 13.64%)d12.65( 78.67%) + f 0.24( 1.47%) + 136. (0.00000) RY*(19) C 3 s( 2.50%)p 0.45( 1.13%)d38.54( 96.28%) + f 0.04( 0.09%) + 137. (0.00000) RY*(20) C 3 s( 0.38%)p 0.54( 0.21%)d10.60( 4.05%) + f99.99( 95.36%) + 138. (0.00000) RY*(21) C 3 s( 6.13%)p 0.05( 0.30%)d 0.81( 4.95%) + f14.46( 88.62%) + 139. (0.00000) RY*(22) C 3 s( 0.20%)p 5.17( 1.06%)d12.17( 2.49%) + f99.99( 96.25%) + 140. (0.00000) RY*(23) C 3 s( 0.14%)p 6.42( 0.90%)d27.50( 3.85%) + f99.99( 95.11%) + 141. (0.00000) RY*(24) C 3 s( 0.49%)p 3.00( 1.46%)d 9.42( 4.57%) + f99.99( 93.49%) + 142. (0.00000) RY*(25) C 3 s( 98.20%)p 0.00( 0.25%)d 0.01( 1.25%) + f 0.00( 0.30%) + 143. (0.00001) RY*(26) C 3 s( 4.55%)p 0.52( 2.36%)d 0.83( 3.76%) + f19.65( 89.33%) + 144. (0.00263) RY*( 1) C 4 s( 1.44%)p58.91( 84.77%)d 9.52( 13.69%) + f 0.07( 0.10%) + 0.0000 0.0056 0.1078 0.0521 0.0043 + -0.0009 0.0049 0.0181 -0.0233 -0.8563 + -0.0559 -0.0085 -0.3312 -0.0250 0.0880 + -0.0290 0.0393 0.0399 -0.0760 0.1486 + 0.0509 -0.3053 0.0368 -0.0138 -0.0181 + 0.0007 -0.0071 -0.0084 -0.0179 0.0128 + 0.0063 + 145. (0.00105) RY*( 2) C 4 s( 1.18%)p78.84( 93.29%)d 4.43( 5.24%) + f 0.24( 0.28%) + 0.0000 -0.0047 0.0943 0.0533 0.0084 + 0.0352 -0.9077 -0.2505 0.0003 -0.0949 + -0.0234 -0.0066 0.1835 0.0414 -0.1246 + 0.1290 -0.1050 0.0459 0.0544 -0.0335 + 0.0045 -0.0139 -0.0482 0.0225 0.0093 + 0.0297 0.0202 0.0222 0.0074 -0.0200 + -0.0224 + 146. (0.00050) RY*( 3) C 4 s( 47.35%)p 0.43( 20.13%)d 0.67( 31.77%) + f 0.02( 0.74%) + -0.0000 -0.0045 0.6700 -0.1571 0.0036 + 0.0131 0.0547 0.0554 0.0069 -0.1146 + -0.1137 0.0044 0.3899 -0.1303 0.2357 + -0.3066 0.0654 -0.0137 -0.0875 0.0148 + -0.2142 0.2118 -0.2277 0.1150 -0.0103 + 0.0552 0.0233 0.0022 -0.0465 0.0234 + 0.0322 + 147. (0.00046) RY*( 4) C 4 s( 13.93%)p 4.14( 57.72%)d 2.00( 27.79%) + f 0.04( 0.56%) + -0.0000 -0.0022 0.3661 -0.0724 -0.0001 + 0.0071 -0.1905 0.0739 0.0075 0.2809 + -0.1252 -0.0063 -0.6570 0.0951 0.2563 + -0.1114 0.0089 -0.2692 0.2820 -0.1430 + 0.0294 -0.0088 0.1528 0.0548 -0.0181 + -0.0162 -0.0017 0.0530 -0.0348 0.0200 + -0.0243 + 148. (0.00025) RY*( 5) C 4 s( 6.54%)p 1.43( 9.33%)d12.62( 82.53%) + f 0.24( 1.60%) + 0.0000 -0.0088 0.2536 -0.0216 0.0232 + -0.0213 0.1533 -0.1019 -0.0010 -0.1341 + 0.1023 -0.0004 -0.1725 0.0276 -0.3180 + 0.3601 0.1976 0.4178 0.3673 -0.2847 + -0.1879 0.3042 -0.1018 -0.1635 0.0402 + -0.0115 -0.0054 0.0585 0.0654 -0.0526 + 0.0611 + 149. (0.00026) RY*( 6) C 4 s( 1.26%)p 3.25( 4.10%)d74.32( 93.76%) + f 0.70( 0.89%) + 0.0000 -0.0047 0.1117 -0.0014 0.0104 + -0.0115 0.1480 -0.0039 -0.0029 -0.1066 + 0.0554 0.0099 0.0167 0.0640 -0.0086 + 0.5208 -0.5693 -0.3979 -0.1010 -0.0569 + -0.3100 0.0609 0.0315 0.2639 0.0491 + -0.0461 0.0134 0.0095 0.0118 -0.0590 + 0.0211 + 150. (0.00008) RY*( 7) C 4 s( 23.18%)p 0.59( 13.56%)d 2.40( 55.61%) + f 0.33( 7.65%) + 151. (0.00004) RY*( 8) C 4 s( 6.83%)p 2.68( 18.32%)d10.64( 72.69%) + f 0.32( 2.16%) + 152. (0.00003) RY*( 9) C 4 s( 1.31%)p12.27( 16.12%)d59.26( 77.83%) + f 3.61( 4.74%) + 153. (0.00002) RY*(10) C 4 s( 2.78%)p19.88( 55.24%)d13.05( 36.27%) + f 2.06( 5.72%) + 154. (0.00002) RY*(11) C 4 s( 52.74%)p 0.27( 14.47%)d 0.53( 28.16%) + f 0.09( 4.63%) + 155. (0.00000) RY*(12) C 4 s( 1.48%)p59.02( 87.46%)d 7.35( 10.89%) + f 0.12( 0.17%) + 156. (0.00000) RY*(13) C 4 s( 3.16%)p 4.94( 15.59%)d25.27( 79.78%) + f 0.47( 1.47%) + 157. (0.00001) RY*(14) C 4 s( 5.63%)p13.16( 74.10%)d 3.44( 19.39%) + f 0.16( 0.89%) + 158. (0.00000) RY*(15) C 4 s( 3.24%)p 0.34( 1.09%)d29.49( 95.52%) + f 0.05( 0.15%) + 159. (0.00000) RY*(16) C 4 s( 98.47%)p 0.00( 0.17%)d 0.01( 1.31%) + f 0.00( 0.04%) + 160. (0.00001) RY*(17) C 4 s( 8.78%)p 0.87( 7.61%)d 9.51( 83.55%) + f 0.01( 0.05%) + 161. (0.00000) RY*(18) C 4 s( 4.00%)p 4.29( 17.18%)d19.50( 78.08%) + f 0.18( 0.74%) + 162. (0.00000) RY*(19) C 4 s( 8.24%)p 0.18( 1.45%)d10.96( 90.28%) + f 0.00( 0.03%) + 163. (0.00000) RY*(20) C 4 s( 0.26%)p 0.83( 0.22%)d11.45( 2.97%) + f99.99( 96.56%) + 164. (0.00000) RY*(21) C 4 s( 0.53%)p 5.57( 2.94%)d 2.30( 1.22%) + f99.99( 95.31%) + 165. (0.00000) RY*(22) C 4 s( 0.13%)p 9.75( 1.28%)d 4.46( 0.58%) + f99.99( 98.01%) + 166. (0.00000) RY*(23) C 4 s( 0.04%)p17.54( 0.76%)d68.98( 2.98%) + f99.99( 96.21%) + 167. (0.00000) RY*(24) C 4 s( 1.55%)p 0.40( 0.63%)d 1.33( 2.06%) + f61.73( 95.76%) + 168. (0.00000) RY*(25) C 4 s( 2.43%)p 0.27( 0.67%)d 0.96( 2.33%) + f38.92( 94.58%) + 169. (0.00000) RY*(26) C 4 s( 3.56%)p 0.62( 2.22%)d 0.94( 3.33%) + f25.56( 90.90%) + 170. (0.00266) RY*( 1) C 5 s( 3.59%)p23.09( 82.79%)d 3.78( 13.57%) + f 0.02( 0.06%) + -0.0000 0.0069 0.1758 0.0699 0.0043 + -0.0205 -0.7933 -0.1005 -0.0109 -0.4301 + -0.0445 0.0012 0.0315 0.0016 -0.0872 + 0.2676 0.0058 0.0332 -0.0298 -0.0751 + -0.0357 0.1763 0.0861 -0.0950 0.0003 + -0.0141 -0.0082 -0.0155 0.0031 0.0083 + -0.0018 + 171. (0.00134) RY*( 2) C 5 s( 0.05%)p99.99( 83.53%)d99.99( 16.09%) + f 5.86( 0.32%) + -0.0000 -0.0001 0.0222 -0.0071 0.0021 + 0.0043 0.2211 -0.0332 -0.0068 -0.3514 + 0.0565 0.0244 0.7863 -0.1994 0.0823 + -0.0197 -0.3146 0.0981 -0.1748 0.0762 + -0.0885 0.0146 0.0254 0.0092 -0.0043 + 0.0199 -0.0418 0.0147 0.0238 0.0149 + -0.0061 + 172. (0.00114) RY*( 3) C 5 s( 0.01%)p 1.00( 77.60%)d 0.28( 21.74%) + f 0.01( 0.65%) + -0.0000 0.0003 -0.0003 0.0098 -0.0013 + -0.0109 0.3372 0.1354 0.0230 -0.6358 + -0.2742 0.0091 -0.3889 -0.1124 -0.2033 + 0.1480 -0.1074 0.0983 -0.0382 0.0386 + 0.2799 -0.2273 -0.0042 -0.0016 -0.0336 + 0.0077 -0.0200 0.0097 0.0046 -0.0681 + 0.0138 + 173. (0.00036) RY*( 4) C 5 s( 43.72%)p 0.22( 9.71%)d 1.04( 45.51%) + f 0.02( 1.06%) + 0.0000 -0.0034 0.6394 -0.1681 0.0088 + 0.0116 -0.1299 -0.0562 -0.0194 0.2557 + -0.0414 -0.0105 0.0965 0.0055 0.0788 + 0.0181 -0.0712 0.1216 -0.1533 0.1071 + 0.4529 -0.4244 -0.0629 0.0674 -0.0460 + 0.0107 -0.0232 -0.0423 0.0125 -0.0409 + -0.0650 + 174. (0.00033) RY*( 5) C 5 s( 26.87%)p 0.74( 19.95%)d 1.89( 50.65%) + f 0.09( 2.53%) + -0.0000 -0.0029 0.5037 -0.1220 0.0044 + -0.0117 0.1727 -0.1214 0.0278 -0.3388 + 0.0514 0.0123 -0.1827 0.0554 0.3901 + -0.3937 0.1816 -0.1992 0.0024 -0.0422 + -0.1802 0.2923 -0.0467 0.0698 0.0694 + -0.0153 0.0457 -0.0367 0.0059 0.1155 + -0.0587 + 175. (0.00015) RY*( 6) C 5 s( 0.25%)p 0.38( 0.09%)d99.99( 99.51%) + f 0.63( 0.15%) + 0.0000 -0.0004 -0.0187 0.0456 0.0049 + -0.0019 -0.0150 0.0153 0.0017 -0.0007 + 0.0063 -0.0055 -0.0123 0.0157 0.1285 + 0.2819 -0.0858 -0.2791 0.2109 0.5847 + 0.0947 0.1622 0.1995 0.5936 -0.0085 + 0.0267 0.0094 -0.0158 0.0129 -0.0089 + 0.0134 + 176. (0.00010) RY*( 7) C 5 s( 14.90%)p 1.61( 23.92%)d 3.80( 56.56%) + f 0.31( 4.63%) + 177. (0.00003) RY*( 8) C 5 s( 8.18%)p 0.41( 3.38%)d10.40( 85.09%) + f 0.41( 3.36%) + 178. (0.00003) RY*( 9) C 5 s( 29.35%)p 0.11( 3.26%)d 1.89( 55.42%) + f 0.41( 11.97%) + 179. (0.00001) RY*(10) C 5 s( 32.34%)p 0.57( 18.53%)d 1.49( 48.08%) + f 0.03( 1.05%) + 180. (0.00000) RY*(11) C 5 s( 1.58%)p37.77( 59.69%)d24.50( 38.72%) + f 0.00( 0.01%) + 181. (0.00000) RY*(12) C 5 s( 4.07%)p 3.28( 13.35%)d20.22( 82.25%) + f 0.08( 0.32%) + 182. (0.00000) RY*(13) C 5 s( 2.23%)p 0.78( 1.74%)d43.11( 96.03%) + f 0.01( 0.01%) + 183. (0.00000) RY*(14) C 5 s( 15.37%)p 0.20( 3.11%)d 5.10( 78.45%) + f 0.20( 3.07%) + 184. (0.00000) RY*(15) C 5 s( 0.85%)p 4.39( 3.73%)d99.99( 95.25%) + f 0.20( 0.17%) + 185. (0.00001) RY*(16) C 5 s( 6.30%)p13.73( 86.50%)d 1.13( 7.13%) + f 0.01( 0.07%) + 186. (0.00000) RY*(17) C 5 s( 0.15%)p99.99( 98.41%)d 8.67( 1.34%) + f 0.67( 0.10%) + 187. (0.00000) RY*(18) C 5 s( 1.55%)p 4.60( 7.12%)d58.97( 91.27%) + f 0.04( 0.06%) + 188. (0.00000) RY*(19) C 5 s( 98.49%)p 0.00( 0.31%)d 0.01( 1.14%) + f 0.00( 0.06%) + 189. (0.00000) RY*(20) C 5 s( 0.12%)p 0.69( 0.08%)d20.40( 2.50%) + f99.99( 97.29%) + 190. (0.00000) RY*(21) C 5 s( 0.48%)p 0.64( 0.31%)d 2.56( 1.22%) + f99.99( 97.99%) + 191. (0.00000) RY*(22) C 5 s( 0.03%)p 6.26( 0.20%)d38.70( 1.25%) + f99.99( 98.52%) + 192. (0.00000) RY*(23) C 5 s( 4.19%)p 0.19( 0.80%)d 0.83( 3.50%) + f21.83( 91.51%) + 193. (0.00000) RY*(24) C 5 s( 0.04%)p 1.81( 0.07%)d18.60( 0.76%) + f99.99( 99.13%) + 194. (0.00001) RY*(25) C 5 s( 0.87%)p 0.28( 0.24%)d 2.70( 2.36%) + f99.99( 96.53%) + 195. (0.00000) RY*(26) C 5 s( 4.48%)p 0.43( 1.91%)d 0.96( 4.29%) + f19.96( 89.33%) + 196. (0.00270) RY*( 1) C 6 s( 2.64%)p31.21( 82.46%)d 5.57( 14.73%) + f 0.07( 0.17%) + -0.0000 0.0062 0.1615 0.0173 0.0039 + -0.0180 -0.7349 -0.0722 0.0132 0.4196 + 0.0136 0.0088 0.3196 0.0190 0.0818 + -0.2825 0.0789 -0.1532 -0.0564 0.0404 + -0.0548 0.1333 0.0717 -0.0188 0.0209 + -0.0242 0.0001 -0.0074 0.0063 0.0215 + 0.0123 + 197. (0.00113) RY*( 2) C 6 s( 0.45%)p99.99( 80.91%)d39.76( 18.04%) + f 1.30( 0.59%) + 0.0000 -0.0027 0.0658 0.0138 0.0025 + 0.0179 -0.4494 -0.1749 0.0210 -0.7110 + -0.1989 0.0017 -0.1726 -0.0315 -0.0795 + 0.0956 0.0029 -0.0203 0.1343 -0.1225 + -0.2908 0.2150 -0.0037 -0.0263 -0.0117 + -0.0046 0.0006 -0.0363 -0.0271 0.0570 + -0.0209 + 198. (0.00044) RY*( 3) C 6 s( 0.11%)p99.99( 74.96%)d99.99( 24.41%) + f 4.97( 0.52%) + -0.0000 -0.0002 0.0324 0.0010 0.0010 + 0.0039 0.1675 -0.0503 -0.0046 -0.3011 + 0.0651 0.0143 0.7742 -0.1566 0.1666 + -0.0575 -0.3034 0.1836 0.1374 0.0569 + 0.0152 0.0379 0.2486 -0.0411 0.0220 + -0.0287 -0.0139 0.0238 -0.0473 -0.0155 + -0.0263 + 199. (0.00042) RY*( 4) C 6 s( 2.52%)p 8.42( 21.20%)d28.82( 72.58%) + f 1.47( 3.70%) + -0.0000 -0.0019 0.1507 0.0497 0.0005 + 0.0256 -0.2497 0.0097 0.0304 -0.3453 + 0.1228 0.0047 -0.1050 0.0516 0.2138 + -0.2082 -0.0665 0.0500 -0.1795 0.2051 + 0.5011 -0.5282 -0.1354 0.0845 0.0260 + 0.0935 0.0525 0.1054 0.0326 -0.1111 + -0.0167 + 200. (0.00035) RY*( 5) C 6 s( 74.30%)p 0.03( 2.42%)d 0.30( 22.47%) + f 0.01( 0.81%) + 0.0000 -0.0079 0.8491 -0.1470 0.0170 + -0.0003 0.0573 -0.0517 -0.0101 0.1048 + 0.0672 -0.0084 -0.0058 0.0507 -0.2565 + 0.2378 -0.2239 0.0519 0.0542 -0.1749 + 0.0087 -0.1045 -0.0632 -0.0312 0.0004 + -0.0197 0.0033 -0.0281 -0.0395 0.0662 + 0.0316 + 201. (0.00026) RY*( 6) C 6 s( 1.91%)p 0.22( 0.41%)d51.06( 97.34%) + f 0.18( 0.34%) + -0.0000 -0.0018 0.1380 0.0011 0.0043 + 0.0027 -0.0172 -0.0238 -0.0044 -0.0106 + 0.0171 0.0133 0.0250 -0.0449 -0.2098 + 0.0926 0.4413 0.3534 0.3113 0.5278 + 0.2566 0.2872 -0.0027 0.2781 -0.0100 + -0.0025 -0.0291 0.0294 0.0051 0.0397 + -0.0012 + 202. (0.00009) RY*( 7) C 6 s( 13.60%)p 1.61( 21.93%)d 4.35( 59.15%) + f 0.39( 5.31%) + 203. (0.00005) RY*( 8) C 6 s( 17.12%)p 0.47( 8.10%)d 3.91( 66.94%) + f 0.46( 7.84%) + 204. (0.00003) RY*( 9) C 6 s( 1.25%)p25.15( 31.47%)d51.12( 63.98%) + f 2.63( 3.29%) + 205. (0.00003) RY*(10) C 6 s( 41.24%)p 0.53( 21.92%)d 0.81( 33.45%) + f 0.08( 3.40%) + 206. (0.00001) RY*(11) C 6 s( 9.64%)p 0.48( 4.66%)d 8.78( 84.69%) + f 0.10( 1.01%) + 207. (0.00002) RY*(12) C 6 s( 14.87%)p 0.12( 1.73%)d 5.49( 81.67%) + f 0.12( 1.73%) + 208. (0.00000) RY*(13) C 6 s( 0.97%)p11.09( 10.77%)d90.83( 88.21%) + f 0.05( 0.05%) + 209. (0.00001) RY*(14) C 6 s( 5.06%)p14.19( 71.85%)d 3.57( 18.06%) + f 0.99( 5.02%) + 210. (0.00000) RY*(15) C 6 s( 4.28%)p13.62( 58.28%)d 8.52( 36.46%) + f 0.23( 0.98%) + 211. (0.00000) RY*(16) C 6 s( 0.57%)p99.99( 94.77%)d 8.17( 4.64%) + f 0.04( 0.02%) + 212. (0.00000) RY*(17) C 6 s( 98.26%)p 0.00( 0.39%)d 0.01( 1.26%) + f 0.00( 0.09%) + 213. (0.00000) RY*(18) C 6 s( 0.58%)p 9.36( 5.44%)d99.99( 93.92%) + f 0.09( 0.05%) + 214. (0.00000) RY*(19) C 6 s( 1.13%)p 0.18( 0.20%)d86.82( 98.54%) + f 0.11( 0.12%) + 215. (0.00000) RY*(20) C 6 s( 0.56%)p 0.23( 0.13%)d 4.95( 2.76%) + f99.99( 96.55%) + 216. (0.00000) RY*(21) C 6 s( 0.97%)p 1.32( 1.28%)d 2.35( 2.28%) + f98.32( 95.47%) + 217. (0.00000) RY*(22) C 6 s( 0.08%)p 9.68( 0.77%)d 8.48( 0.68%) + f99.99( 98.47%) + 218. (0.00000) RY*(23) C 6 s( 0.25%)p 1.42( 0.35%)d 9.00( 2.23%) + f99.99( 97.17%) + 219. (0.00000) RY*(24) C 6 s( 0.14%)p19.66( 2.80%)d21.26( 3.03%) + f99.99( 94.03%) + 220. (0.00000) RY*(25) C 6 s( 0.49%)p 0.82( 0.40%)d12.98( 6.30%) + f99.99( 92.82%) + 221. (0.00000) RY*(26) C 6 s( 7.07%)p 0.11( 0.77%)d 0.25( 1.80%) + f12.79( 90.37%) + 222. (0.00270) RY*( 1) C 7 s( 0.92%)p95.16( 87.48%)d12.44( 11.44%) + f 0.18( 0.16%) + -0.0000 0.0028 0.0844 0.0453 -0.0014 + -0.0033 0.3375 0.0371 0.0189 0.8189 + 0.1014 0.0103 0.2787 0.0213 -0.1097 + 0.1107 -0.0235 0.0859 -0.0347 0.0988 + 0.0171 -0.2552 0.0716 -0.0252 0.0108 + 0.0158 0.0200 0.0041 -0.0064 0.0191 + -0.0213 + 223. (0.00125) RY*( 2) C 7 s( 0.21%)p99.99( 95.02%)d22.04( 4.53%) + f 1.18( 0.24%) + -0.0000 0.0037 0.0414 0.0175 0.0041 + 0.0291 -0.8410 -0.1282 0.0077 0.3958 + -0.0186 -0.0192 -0.2397 0.1038 -0.0173 + 0.0175 0.0411 -0.0141 -0.0352 0.0113 + 0.1043 -0.1227 -0.1197 0.0341 -0.0222 + -0.0101 -0.0130 -0.0001 -0.0172 0.0168 + 0.0328 + 224. (0.00103) RY*( 3) C 7 s( 3.63%)p24.66( 89.51%)d 1.81( 6.55%) + f 0.08( 0.30%) + -0.0000 -0.0021 0.1901 -0.0122 0.0032 + -0.0266 0.3229 0.1213 0.0024 0.1648 + -0.0352 -0.0120 -0.8592 0.0932 -0.1027 + 0.0306 0.1398 -0.0649 -0.0626 -0.0402 + -0.1066 0.0777 -0.0833 0.0201 0.0050 + 0.0140 0.0101 0.0199 0.0234 -0.0024 + -0.0420 + 225. (0.00053) RY*( 4) C 7 s( 40.24%)p 0.22( 8.99%)d 1.25( 50.15%) + f 0.02( 0.62%) + 0.0000 0.0013 0.6324 -0.0494 -0.0046 + 0.0135 -0.1578 0.0902 -0.0040 -0.0971 + 0.1590 -0.0029 0.1445 0.0319 -0.3796 + 0.3496 -0.0570 0.0749 0.2243 -0.1985 + -0.2697 0.1942 0.1562 -0.0419 -0.0085 + 0.0551 0.0368 -0.0057 -0.0265 0.0123 + -0.0293 + 226. (0.00031) RY*( 5) C 7 s( 18.39%)p 0.37( 6.85%)d 3.92( 72.07%) + f 0.15( 2.69%) + -0.0000 -0.0056 0.3644 -0.2247 0.0255 + -0.0214 0.0117 -0.0740 0.0040 0.1938 + 0.0118 0.0047 0.1544 0.0293 0.4745 + -0.4838 0.2058 -0.1961 0.1641 -0.0927 + -0.2349 0.2516 -0.1305 0.0984 0.0170 + -0.0401 -0.0229 -0.0367 0.0924 -0.1179 + -0.0260 + 227. (0.00020) RY*( 6) C 7 s( 27.41%)p 0.23( 6.18%)d 2.39( 65.53%) + f 0.03( 0.87%) + 0.0000 0.0008 0.5115 0.1098 0.0201 + -0.0241 0.0755 0.0043 -0.0159 -0.1780 + 0.1006 -0.0044 -0.0018 0.1161 0.3128 + 0.0761 0.0695 0.2237 -0.1379 0.0181 + 0.6409 -0.2205 -0.1091 -0.0785 0.0336 + 0.0389 -0.0076 0.0278 0.0507 -0.0436 + -0.0283 + 228. (0.00016) RY*( 7) C 7 s( 0.69%)p14.34( 9.85%)d99.99( 86.76%) + f 3.94( 2.70%) + 0.0000 -0.0003 0.0675 0.0476 0.0060 + -0.0041 0.0111 -0.0344 -0.0039 0.0005 + 0.1070 0.0052 -0.0932 -0.2774 0.2375 + 0.2418 -0.2790 -0.6856 0.1217 -0.1505 + 0.1083 -0.2548 0.2491 0.1693 -0.0053 + -0.0916 0.1128 -0.0149 -0.0523 -0.0483 + -0.0244 + 229. (0.00014) RY*( 8) C 7 s( 2.38%)p 0.88( 2.09%)d38.28( 91.19%) + f 1.82( 4.34%) + 0.0000 0.0001 0.1347 -0.0752 -0.0040 + -0.0033 -0.0277 0.0159 -0.0051 -0.0199 + 0.1358 0.0081 0.0304 -0.0048 0.1489 + 0.1304 -0.4877 0.0230 -0.6083 0.2668 + -0.2712 0.1416 -0.2365 0.2089 -0.0357 + -0.0894 -0.0706 0.1463 0.0351 0.0024 + -0.0805 + 230. (0.00005) RY*( 9) C 7 s( 45.71%)p 0.20( 9.28%)d 0.88( 40.34%) + f 0.10( 4.67%) + 231. (0.00003) RY*(10) C 7 s( 8.46%)p 2.19( 18.51%)d 7.76( 65.63%) + f 0.88( 7.40%) + 232. (0.00001) RY*(11) C 7 s( 3.44%)p 2.19( 7.54%)d25.86( 88.97%) + f 0.02( 0.05%) + 233. (0.00001) RY*(12) C 7 s( 40.29%)p 0.06( 2.54%)d 1.41( 56.63%) + f 0.01( 0.53%) + 234. (0.00001) RY*(13) C 7 s( 2.36%)p32.88( 77.61%)d 6.44( 15.20%) + f 2.05( 4.83%) + 235. (0.00001) RY*(14) C 7 s( 3.18%)p25.46( 81.10%)d 4.71( 15.00%) + f 0.22( 0.71%) + 236. (0.00000) RY*(15) C 7 s( 0.54%)p 0.66( 0.35%)d99.99( 99.04%) + f 0.13( 0.07%) + 237. (0.00000) RY*(16) C 7 s( 1.47%)p57.90( 85.11%)d 9.09( 13.37%) + f 0.04( 0.05%) + 238. (0.00000) RY*(17) C 7 s( 96.87%)p 0.00( 0.10%)d 0.03( 2.95%) + f 0.00( 0.08%) + 239. (0.00000) RY*(18) C 7 s( 1.07%)p 6.22( 6.65%)d86.11( 92.11%) + f 0.16( 0.17%) + 240. (0.00000) RY*(19) C 7 s( 0.47%)p 2.67( 1.25%)d99.99( 98.25%) + f 0.09( 0.04%) + 241. (0.00000) RY*(20) C 7 s( 0.61%)p 0.61( 0.38%)d 2.42( 1.49%) + f99.99( 97.52%) + 242. (0.00000) RY*(21) C 7 s( 0.26%)p 3.42( 0.90%)d 7.81( 2.06%) + f99.99( 96.77%) + 243. (0.00000) RY*(22) C 7 s( 0.20%)p 3.07( 0.62%)d14.64( 2.95%) + f99.99( 96.23%) + 244. (0.00000) RY*(23) C 7 s( 0.11%)p 3.58( 0.38%)d27.00( 2.85%) + f99.99( 96.67%) + 245. (0.00000) RY*(24) C 7 s( 0.19%)p 8.20( 1.59%)d31.56( 6.11%) + f99.99( 92.11%) + 246. (0.00001) RY*(25) C 7 s( 0.47%)p 0.38( 0.18%)d13.89( 6.53%) + f99.99( 92.82%) + 247. (0.00001) RY*(26) C 7 s( 0.47%)p 0.73( 0.35%)d 4.08( 1.94%) + f99.99( 97.24%) + 248. (0.00398) RY*( 1) C 8 s( 1.24%)p75.00( 93.10%)d 4.53( 5.62%) + f 0.03( 0.04%) + -0.0000 -0.0113 0.1062 -0.0316 0.0012 + 0.0151 -0.9552 -0.0334 0.0064 0.0717 + -0.0814 -0.0003 -0.0738 -0.0016 0.1473 + 0.1444 -0.0148 -0.0117 -0.0698 -0.0306 + -0.0373 -0.0557 -0.0220 0.0504 0.0053 + 0.0028 -0.0002 -0.0099 0.0129 0.0072 + 0.0028 + 249. (0.00173) RY*( 2) C 8 s( 9.21%)p 6.85( 63.14%)d 2.96( 27.29%) + f 0.04( 0.35%) + 0.0000 0.0074 0.3032 0.0117 0.0037 + 0.0007 0.0272 -0.1780 -0.0010 -0.7581 + -0.1530 0.0072 -0.0045 -0.0283 -0.0039 + 0.3084 0.1316 -0.0184 -0.0598 0.0657 + -0.1424 0.3632 0.0094 -0.0021 0.0472 + -0.0147 -0.0032 -0.0237 0.0095 0.0136 + 0.0156 + 250. (0.00153) RY*( 3) C 8 s( 39.06%)p 1.02( 39.76%)d 0.53( 20.73%) + f 0.01( 0.46%) + 0.0000 -0.0026 0.6247 0.0194 -0.0011 + -0.0100 0.1419 -0.1137 0.0121 0.5372 + -0.1469 -0.0052 -0.2253 0.0577 0.0778 + -0.0106 0.1360 -0.0226 -0.1082 0.1068 + -0.2378 0.2930 0.0961 -0.0859 0.0378 + 0.0142 -0.0160 0.0206 0.0107 0.0216 + 0.0408 + 251. (0.00110) RY*( 4) C 8 s( 1.20%)p53.87( 64.47%)d28.43( 34.02%) + f 0.27( 0.32%) + 0.0000 0.0018 0.1088 0.0114 0.0012 + 0.0032 -0.0314 -0.0101 -0.0005 0.0752 + 0.0031 -0.0053 0.7181 0.3497 -0.0262 + 0.0554 -0.4108 -0.3392 -0.0006 0.1336 + -0.1443 0.0987 0.0196 -0.0614 0.0114 + -0.0002 -0.0211 -0.0019 -0.0064 0.0302 + 0.0406 + 252. (0.00051) RY*( 5) C 8 s( 4.92%)p 5.15( 25.36%)d13.86( 68.21%) + f 0.31( 1.51%) + -0.0000 -0.0072 0.2187 0.0360 0.0074 + -0.0006 0.0271 -0.0165 0.0036 -0.1118 + 0.2700 0.0035 0.3278 -0.2444 0.6709 + -0.3511 0.1027 0.1962 -0.1988 0.0151 + 0.1245 -0.0271 -0.0611 0.0012 -0.0749 + 0.0586 -0.0061 -0.0099 0.0746 0.0065 + 0.0184 + 253. (0.00045) RY*( 6) C 8 s( 13.24%)p 1.64( 21.66%)d 4.82( 63.80%) + f 0.10( 1.30%) + -0.0000 0.0003 0.3552 -0.0790 -0.0019 + -0.0116 0.0078 0.2686 -0.0007 0.0712 + -0.1254 0.0101 0.3511 -0.0119 -0.2442 + 0.1840 0.4760 -0.0312 0.0776 -0.1513 + 0.4531 -0.1730 -0.0737 0.2176 -0.0003 + -0.0376 0.0054 -0.0110 -0.0887 -0.0582 + -0.0113 + 254. (0.00039) RY*( 7) C 8 s( 22.77%)p 0.95( 21.74%)d 2.42( 55.03%) + f 0.02( 0.46%) + 0.0000 -0.0019 0.4765 0.0227 0.0093 + -0.0058 0.0346 0.2423 0.0061 -0.1647 + 0.1536 -0.0052 -0.3260 0.0215 -0.0474 + -0.0736 -0.6170 -0.0299 0.1346 -0.0562 + 0.2795 -0.1338 -0.1699 0.1219 -0.0201 + 0.0163 -0.0038 -0.0467 0.0058 -0.0152 + 0.0386 + 255. (0.00022) RY*( 8) C 8 s( 3.19%)p 0.95( 3.04%)d29.33( 93.62%) + f 0.05( 0.15%) + 0.0000 0.0038 -0.1097 0.1409 -0.0018 + 0.0051 -0.0192 0.1548 0.0044 0.0358 + 0.0455 0.0082 0.0120 0.0499 0.0065 + -0.1169 -0.0915 0.0080 -0.1372 -0.4680 + -0.0059 0.4470 0.3900 0.5695 0.0019 + 0.0026 0.0081 -0.0250 0.0047 0.0063 + -0.0268 + 256. (0.00012) RY*( 9) C 8 s( 6.27%)p 6.32( 39.62%)d 8.33( 52.18%) + f 0.31( 1.93%) + -0.0000 0.0069 0.1908 -0.1526 -0.0538 + -0.0011 -0.1664 -0.0420 -0.0143 -0.0741 + 0.5555 0.0066 0.0982 -0.2068 -0.3969 + -0.2631 0.1216 0.0508 0.3257 -0.0358 + -0.2280 0.0277 0.3052 -0.1564 0.0472 + -0.0614 -0.0178 -0.0062 -0.0382 0.0923 + 0.0547 + 257. (0.00010) RY*(10) C 8 s( 10.28%)p 5.88( 60.50%)d 2.77( 28.52%) + f 0.07( 0.69%) + 0.0000 0.0089 -0.0368 0.3180 -0.0158 + 0.0062 -0.0608 0.7324 -0.0003 -0.0689 + -0.2412 -0.0016 0.0151 -0.0426 0.1466 + -0.0961 0.0754 0.0536 0.3043 0.0825 + -0.2130 0.1406 0.0550 -0.2799 -0.0171 + -0.0704 -0.0014 -0.0283 -0.0272 0.0099 + 0.0002 + 258. (0.00006) RY*(11) C 8 s( 24.67%)p 0.63( 15.52%)d 2.18( 53.82%) + f 0.24( 6.00%) + 259. (0.00004) RY*(12) C 8 s( 7.20%)p 1.56( 11.25%)d11.08( 79.80%) + f 0.24( 1.74%) + 260. (0.00003) RY*(13) C 8 s( 9.56%)p 3.04( 29.08%)d 5.34( 51.09%) + f 1.07( 10.26%) + 261. (0.00002) RY*(14) C 8 s( 28.65%)p 0.24( 6.87%)d 2.10( 60.29%) + f 0.15( 4.18%) + 262. (0.00001) RY*(15) C 8 s( 1.42%)p 2.02( 2.88%)d66.95( 95.38%) + f 0.22( 0.31%) + 263. (0.00001) RY*(16) C 8 s( 1.10%)p65.44( 71.86%)d15.21( 16.71%) + f 9.41( 10.33%) + 264. (0.00000) RY*(17) C 8 s( 98.62%)p 0.01( 0.58%)d 0.01( 0.70%) + f 0.00( 0.10%) + 265. (0.00001) RY*(18) C 8 s( 9.42%)p 0.21( 1.97%)d 9.40( 88.56%) + f 0.00( 0.05%) + 266. (0.00001) RY*(19) C 8 s( 0.58%)p19.20( 11.16%)d99.99( 88.19%) + f 0.13( 0.07%) + 267. (0.00000) RY*(20) C 8 s( 0.22%)p 1.72( 0.37%)d 6.85( 1.48%) + f99.99( 97.93%) + 268. (0.00000) RY*(21) C 8 s( 0.41%)p 2.17( 0.88%)d 7.16( 2.90%) + f99.99( 95.81%) + 269. (0.00000) RY*(22) C 8 s( 0.03%)p66.23( 1.98%)d 9.81( 0.29%) + f99.99( 97.70%) + 270. (0.00000) RY*(23) C 8 s( 0.03%)p94.42( 2.80%)d99.99( 6.61%) + f99.99( 90.55%) + 271. (0.00000) RY*(24) C 8 s( 1.61%)p 3.04( 4.88%)d 1.31( 2.10%) + f56.91( 91.41%) + 272. (0.00000) RY*(25) C 8 s( 2.65%)p 0.68( 1.80%)d 0.52( 1.39%) + f35.49( 94.16%) + 273. (0.00000) RY*(26) C 8 s( 2.51%)p 1.56( 3.90%)d 0.58( 1.46%) + f36.73( 92.13%) + 274. (0.00192) RY*( 1) C 9 s( 0.28%)p99.99( 90.61%)d32.25( 9.08%) + f 0.10( 0.03%) + 0.0000 -0.0039 0.0525 0.0034 0.0051 + 0.0123 0.6553 0.0597 0.0108 0.5932 + 0.0729 -0.0047 -0.3340 -0.0638 -0.0080 + -0.2603 0.0029 0.1450 -0.0035 0.0374 + 0.0079 0.0190 -0.0020 -0.0093 0.0098 + -0.0038 0.0032 0.0103 -0.0003 0.0044 + -0.0067 + 275. (0.00136) RY*( 2) C 9 s( 15.88%)p 4.81( 76.39%)d 0.46( 7.38%) + f 0.02( 0.36%) + -0.0000 0.0078 0.3979 -0.0129 0.0137 + -0.0061 0.5897 0.1162 0.0141 -0.3826 + -0.0746 0.0025 0.5005 -0.0024 -0.0544 + 0.0375 0.0168 -0.0475 0.0523 -0.0058 + 0.2400 -0.0525 -0.0538 0.0289 0.0064 + -0.0071 0.0180 0.0354 0.0132 0.0264 + -0.0320 + 276. (0.00101) RY*( 3) C 9 s( 6.40%)p13.30( 85.18%)d 1.28( 8.17%) + f 0.04( 0.24%) + 0.0000 0.0010 0.2514 -0.0274 0.0068 + 0.0045 0.0577 0.0636 -0.0085 -0.5219 + 0.0791 -0.0136 -0.7425 0.1189 -0.0054 + -0.0234 -0.0426 0.0193 0.1655 0.0004 + 0.0517 -0.0439 -0.2137 0.0354 0.0170 + 0.0015 0.0124 0.0295 0.0114 0.0263 + -0.0176 + 277. (0.00063) RY*( 4) C 9 s( 70.54%)p 0.36( 25.70%)d 0.04( 3.03%) + f 0.01( 0.73%) + 0.0000 -0.0070 0.8362 -0.0783 0.0034 + 0.0325 -0.3842 -0.0578 -0.0085 0.3171 + 0.0490 0.0076 0.0358 -0.0243 0.0497 + -0.0771 -0.0624 0.0336 -0.0569 0.0921 + 0.0606 0.0314 -0.0131 0.0181 0.0195 + -0.0128 0.0062 0.0333 0.0409 0.0575 + -0.0252 + 278. (0.00022) RY*( 5) C 9 s( 3.72%)p 1.54( 5.74%)d23.89( 88.89%) + f 0.44( 1.65%) + 0.0000 0.0012 -0.0028 0.1929 0.0003 + 0.0234 -0.0554 -0.0231 -0.0004 0.2037 + 0.0083 -0.0040 -0.0988 -0.0437 -0.6783 + 0.4536 -0.0332 -0.0295 0.1318 -0.0705 + 0.3893 -0.2162 -0.0155 -0.0075 0.0553 + -0.0031 0.0075 0.0474 -0.0171 -0.1038 + -0.0085 + 279. (0.00020) RY*( 6) C 9 s( 0.61%)p20.79( 12.67%)d99.99( 84.59%) + f 3.50( 2.13%) + 0.0000 0.0010 0.0464 0.0626 -0.0043 + 0.0067 -0.0212 -0.0670 0.0019 -0.0106 + -0.1555 0.0005 -0.1253 -0.2859 0.2076 + 0.1540 0.7476 0.1200 -0.0972 -0.2217 + 0.2489 0.1647 0.0886 0.2240 0.0398 + 0.0420 -0.0898 -0.0418 -0.0328 -0.0127 + -0.0832 + 280. (0.00018) RY*( 7) C 9 s( 9.45%)p 0.97( 9.17%)d 8.34( 78.85%) + f 0.27( 2.53%) + -0.0000 -0.0070 0.1196 0.2829 0.0116 + -0.0175 0.1323 -0.1475 0.0176 -0.1421 + -0.1460 -0.0086 -0.0900 -0.0456 -0.2090 + 0.2794 -0.1356 0.2195 -0.4395 0.2467 + -0.2848 0.4862 0.1462 -0.0859 -0.0426 + -0.0559 -0.0434 -0.1284 0.0097 -0.0434 + -0.0030 + 281. (0.00015) RY*( 8) C 9 s( 5.14%)p 1.41( 7.27%)d16.47( 84.57%) + f 0.59( 3.03%) + 0.0000 -0.0005 0.0785 0.2126 -0.0011 + -0.0022 0.0603 -0.1105 0.0153 0.1164 + 0.0327 -0.0009 0.0385 0.2012 -0.1376 + 0.0149 0.3675 -0.5948 0.1777 0.1008 + -0.3372 0.2183 -0.3668 0.0117 -0.0739 + 0.0543 0.1009 0.0195 -0.0749 -0.0171 + 0.0736 + 282. (0.00007) RY*( 9) C 9 s( 1.10%)p12.96( 14.22%)d71.89( 78.87%) + f 5.29( 5.81%) + 283. (0.00004) RY*(10) C 9 s( 5.06%)p 0.70( 3.53%)d17.06( 86.38%) + f 0.99( 5.02%) + 284. (0.00001) RY*(11) C 9 s( 0.72%)p99.99( 74.58%)d29.11( 20.92%) + f 5.26( 3.78%) + 285. (0.00001) RY*(12) C 9 s( 0.22%)p99.99( 82.18%)d79.49( 17.10%) + f 2.34( 0.50%) + 286. (0.00002) RY*(13) C 9 s( 39.00%)p 0.02( 0.77%)d 0.43( 16.70%) + f 1.12( 43.53%) + 287. (0.00001) RY*(14) C 9 s( 0.55%)p99.99( 91.08%)d15.04( 8.23%) + f 0.27( 0.15%) + 288. (0.00002) RY*(15) C 9 s( 6.22%)p 0.52( 3.22%)d 8.35( 51.90%) + f 6.22( 38.67%) + 289. (0.00000) RY*(16) C 9 s( 98.01%)p 0.01( 0.62%)d 0.01( 1.04%) + f 0.00( 0.34%) + 290. (0.00000) RY*(17) C 9 s( 3.48%)p 1.39( 4.83%)d26.27( 91.51%) + f 0.05( 0.17%) + 291. (0.00000) RY*(18) C 9 s( 2.89%)p 0.19( 0.55%)d33.37( 96.34%) + f 0.08( 0.23%) + 292. (0.00000) RY*(19) C 9 s( 1.24%)p 1.64( 2.03%)d76.47( 94.66%) + f 1.67( 2.07%) + 293. (0.00000) RY*(20) C 9 s( 1.03%)p 3.45( 3.56%)d 3.14( 3.24%) + f89.23( 92.16%) + 294. (0.00000) RY*(21) C 9 s( 4.30%)p 0.30( 1.28%)d 0.87( 3.73%) + f21.07( 90.69%) + 295. (0.00000) RY*(22) C 9 s( 0.91%)p 0.69( 0.62%)d 2.95( 2.67%) + f99.99( 95.80%) + 296. (0.00000) RY*(23) C 9 s( 8.02%)p 0.15( 1.20%)d 0.55( 4.41%) + f10.77( 86.38%) + 297. (0.00000) RY*(24) C 9 s( 3.92%)p 0.24( 0.95%)d 5.72( 22.43%) + f18.53( 72.70%) + 298. (0.00000) RY*(25) C 9 s( 1.24%)p 1.50( 1.86%)d22.15( 27.57%) + f55.70( 69.33%) + 299. (0.00001) RY*(26) C 9 s( 10.14%)p 0.06( 0.61%)d 0.72( 7.35%) + f 8.08( 81.91%) + 300. (0.00214) RY*( 1) C 10 s( 0.43%)p99.99( 89.66%)d22.99( 9.90%) + f 0.02( 0.01%) + -0.0000 0.0042 0.0654 0.0015 -0.0013 + 0.0111 0.2106 -0.0110 -0.0140 -0.8165 + -0.0840 0.0042 0.4171 0.0638 -0.0338 + -0.1523 0.0006 0.1125 0.0146 -0.1004 + 0.0554 -0.2167 -0.0251 0.0321 -0.0086 + -0.0003 0.0014 -0.0016 0.0014 0.0003 + -0.0014 + 301. (0.00103) RY*( 2) C 10 s( 6.03%)p15.04( 90.78%)d 0.51( 3.11%) + f 0.01( 0.08%) + -0.0000 -0.0101 0.2453 -0.0092 0.0016 + -0.0273 0.9074 0.1307 -0.0053 0.0965 + 0.0226 0.0047 -0.2382 -0.0039 0.0309 + 0.0073 -0.0220 -0.0023 -0.0844 0.0468 + -0.1353 0.0422 0.0115 0.0055 -0.0021 + -0.0149 -0.0027 -0.0116 -0.0114 -0.0011 + 0.0164 + 302. (0.00077) RY*( 3) C 10 s( 0.82%)p84.85( 69.50%)d35.73( 29.27%) + f 0.50( 0.41%) + -0.0000 0.0012 0.0802 -0.0418 0.0035 + -0.0017 -0.1408 -0.0047 -0.0000 -0.3700 + 0.1978 0.0024 -0.6487 0.2798 0.0793 + 0.2168 0.3137 0.1855 0.1902 0.0050 + -0.0631 -0.0133 -0.2530 -0.0471 0.0045 + 0.0105 0.0302 0.0268 -0.0376 0.0005 + 0.0309 + 303. (0.00040) RY*( 4) C 10 s( 67.58%)p 0.10( 6.74%)d 0.37( 25.12%) + f 0.01( 0.56%) + -0.0000 -0.0018 0.7848 -0.2446 -0.0001 + -0.0132 -0.1935 -0.0693 -0.0002 -0.0294 + 0.0239 -0.0008 0.1519 -0.0225 -0.3378 + 0.2182 0.0426 -0.1437 -0.0897 0.1121 + -0.1164 0.1753 0.0304 0.0355 0.0089 + 0.0024 -0.0155 0.0074 -0.0327 -0.0540 + 0.0350 + 304. (0.00028) RY*( 5) C 10 s( 0.97%)p24.86( 24.13%)d75.97( 73.73%) + f 1.20( 1.17%) + 0.0000 -0.0022 0.0771 0.0609 0.0073 + 0.0038 0.0236 0.0507 0.0029 0.1771 + 0.0951 0.0040 0.3701 0.2464 0.3770 + 0.0154 0.6444 0.1625 -0.2468 0.2198 + 0.0230 -0.0063 0.0449 -0.2039 0.0023 + 0.0772 0.0267 -0.0407 -0.0335 0.0427 + -0.0196 + 305. (0.00023) RY*( 6) C 10 s( 2.35%)p 3.00( 7.06%)d37.15( 87.35%) + f 1.38( 3.24%) + 0.0000 -0.0026 -0.1009 0.1141 0.0173 + 0.0296 -0.1311 0.0628 0.0004 -0.1990 + -0.0813 -0.0020 -0.0409 0.0261 0.1253 + -0.2287 -0.1660 0.0955 -0.2695 0.1906 + -0.6683 0.4586 0.0300 -0.0452 -0.0974 + 0.0128 0.0016 -0.0860 0.0857 -0.0110 + 0.0889 + 306. (0.00013) RY*( 7) C 10 s( 27.79%)p 0.35( 9.66%)d 2.16( 60.07%) + f 0.09( 2.48%) + 0.0000 -0.0027 0.4391 0.2897 -0.0349 + -0.0074 -0.1307 0.2033 0.0170 0.0065 + -0.1103 -0.0070 -0.1573 -0.0296 0.2606 + -0.5285 -0.1553 0.1280 0.1287 0.0868 + 0.3941 0.1604 -0.0413 -0.0778 0.0553 + -0.0611 -0.0081 0.0616 0.0364 0.0699 + -0.0889 + 307. (0.00008) RY*( 8) C 10 s( 0.62%)p32.92( 20.53%)d99.99( 76.71%) + f 3.43( 2.14%) + 308. (0.00005) RY*( 9) C 10 s( 5.41%)p 0.61( 3.33%)d16.28( 88.11%) + f 0.58( 3.15%) + 309. (0.00002) RY*(10) C 10 s( 12.94%)p 3.34( 43.17%)d 2.39( 30.98%) + f 1.00( 12.90%) + 310. (0.00002) RY*(11) C 10 s( 1.03%)p14.27( 14.73%)d62.42( 64.46%) + f19.14( 19.77%) + 311. (0.00002) RY*(12) C 10 s( 1.11%)p56.70( 62.97%)d21.07( 23.40%) + f11.27( 12.52%) + 312. (0.00003) RY*(13) C 10 s( 10.64%)p 0.60( 6.35%)d 6.72( 71.50%) + f 1.08( 11.51%) + 313. (0.00001) RY*(14) C 10 s( 10.77%)p 5.84( 62.89%)d 2.36( 25.41%) + f 0.09( 0.93%) + 314. (0.00000) RY*(15) C 10 s( 0.65%)p 0.56( 0.36%)d99.99( 98.82%) + f 0.26( 0.17%) + 315. (0.00000) RY*(16) C 10 s( 97.83%)p 0.00( 0.23%)d 0.01( 1.47%) + f 0.00( 0.48%) + 316. (0.00000) RY*(17) C 10 s( 1.74%)p38.41( 66.99%)d17.21( 30.01%) + f 0.72( 1.26%) + 317. (0.00001) RY*(18) C 10 s( 42.27%)p 0.08( 3.24%)d 1.22( 51.64%) + f 0.07( 2.84%) + 318. (0.00000) RY*(19) C 10 s( 2.29%)p 0.15( 0.35%)d41.69( 95.61%) + f 0.76( 1.75%) + 319. (0.00000) RY*(20) C 10 s( 0.28%)p11.50( 3.20%)d24.50( 6.82%) + f99.99( 89.70%) + 320. (0.00000) RY*(21) C 10 s( 0.76%)p 5.94( 4.51%)d 5.29( 4.02%) + f99.99( 90.71%) + 321. (0.00000) RY*(22) C 10 s( 0.06%)p 4.49( 0.29%)d13.22( 0.84%) + f99.99( 98.81%) + 322. (0.00000) RY*(23) C 10 s( 0.42%)p 0.77( 0.32%)d16.16( 6.72%) + f99.99( 92.55%) + 323. (0.00000) RY*(24) C 10 s( 0.51%)p 5.21( 2.64%)d 5.89( 2.99%) + f99.99( 93.86%) + 324. (0.00000) RY*(25) C 10 s( 4.00%)p 1.20( 4.80%)d 2.18( 8.71%) + f20.63( 82.49%) + 325. (0.00000) RY*(26) C 10 s( 0.78%)p 2.53( 1.98%)d29.10( 22.80%) + f95.02( 74.44%) + 326. (0.00333) RY*( 1) C 11 s( 3.18%)p27.28( 86.80%)d 3.13( 9.97%) + f 0.02( 0.05%) + 0.0000 0.0054 0.1646 0.0686 0.0016 + 0.0150 -0.9081 -0.0166 -0.0026 0.2052 + -0.0238 0.0013 -0.0155 0.0059 0.1380 + -0.0984 -0.0536 0.0263 0.0029 0.0799 + -0.0949 0.2112 0.0703 -0.0491 0.0183 + -0.0079 -0.0031 0.0026 -0.0041 0.0092 + 0.0007 + 327. (0.00237) RY*( 2) C 11 s( 0.00%)p 1.00( 95.14%)d 0.05( 4.74%) + f 0.00( 0.12%) + 0.0000 0.0001 0.0004 0.0012 -0.0002 + -0.0003 -0.1973 0.0032 -0.0023 -0.9398 + 0.0390 0.0100 -0.1657 -0.0161 0.0700 + -0.1922 0.0245 -0.0127 -0.0037 0.0027 + 0.0200 -0.0657 0.0036 -0.0031 0.0033 + 0.0009 0.0043 0.0037 -0.0002 0.0182 + 0.0283 + 328. (0.00097) RY*( 3) C 11 s( 0.00%)p 1.00( 93.70%)d 0.06( 5.98%) + f 0.00( 0.32%) + 0.0000 0.0003 0.0045 -0.0045 0.0022 + -0.0011 -0.0759 -0.0675 -0.0089 -0.1534 + -0.0047 0.0041 0.9484 0.0587 -0.1932 + -0.0710 0.0015 0.1060 0.0339 -0.0478 + -0.0235 -0.0255 0.0120 0.0372 0.0059 + -0.0063 -0.0221 -0.0405 0.0291 0.0073 + -0.0098 + 329. (0.00060) RY*( 4) C 11 s( 2.01%)p13.77( 27.71%)d34.12( 68.70%) + f 0.78( 1.57%) + -0.0000 0.0024 0.1201 -0.0741 -0.0144 + -0.0038 0.1682 0.0429 -0.0034 0.0505 + -0.4265 -0.0019 0.0915 0.2328 0.6595 + -0.3383 -0.1649 0.1903 0.1268 0.0356 + 0.0992 -0.1384 0.1542 -0.0634 0.1148 + 0.0274 -0.0121 0.0260 0.0230 -0.0210 + -0.0055 + 330. (0.00042) RY*( 5) C 11 s( 7.67%)p 2.59( 19.88%)d 9.17( 70.35%) + f 0.27( 2.10%) + 0.0000 0.0013 0.2767 -0.0103 0.0045 + 0.0082 -0.0943 -0.4268 -0.0007 0.0431 + -0.0107 0.0036 -0.0755 0.0006 -0.1427 + 0.0007 -0.0153 -0.0705 0.3607 -0.1971 + 0.6431 -0.1714 -0.0432 0.2531 -0.0038 + -0.0022 0.0091 0.0620 0.0865 0.0649 + -0.0733 + 331. (0.00028) RY*( 6) C 11 s( 4.52%)p 2.29( 10.35%)d18.62( 84.18%) + f 0.21( 0.95%) + -0.0000 -0.0000 0.2071 -0.0479 -0.0055 + -0.0037 0.0836 0.0939 -0.0063 -0.0438 + 0.0707 0.0110 0.0649 -0.2763 -0.0340 + -0.0111 -0.8124 -0.3798 0.1180 0.1081 + -0.0752 0.0656 -0.0088 -0.0264 -0.0325 + 0.0023 -0.0204 0.0730 -0.0328 -0.0390 + 0.0088 + 332. (0.00023) RY*( 7) C 11 s( 45.07%)p 0.11( 4.90%)d 1.11( 49.94%) + f 0.00( 0.08%) + -0.0000 -0.0051 0.6512 -0.1631 0.0042 + -0.0009 0.0237 0.2099 -0.0020 -0.0231 + 0.0537 -0.0049 0.0296 0.0041 -0.0804 + 0.1661 0.1378 0.1346 -0.2317 0.3563 + 0.1708 -0.2292 -0.1965 -0.3569 -0.0038 + 0.0000 0.0011 -0.0198 0.0170 0.0092 + 0.0081 + 333. (0.00021) RY*( 8) C 11 s( 31.85%)p 0.13( 4.27%)d 1.95( 62.16%) + f 0.05( 1.72%) + -0.0000 0.0010 0.5614 -0.0567 -0.0083 + -0.0063 0.1751 0.0618 0.0050 -0.0313 + 0.0827 0.0015 -0.0103 -0.0152 0.0689 + -0.1259 0.1581 0.0153 -0.1358 -0.2902 + -0.2268 0.4198 0.0655 0.4911 0.0011 + -0.0036 0.0021 -0.0221 0.0392 -0.0918 + 0.0819 + 334. (0.00013) RY*( 9) C 11 s( 7.62%)p 2.17( 16.57%)d 9.78( 74.50%) + f 0.17( 1.31%) + 0.0000 0.0043 0.1287 0.2382 -0.0537 + 0.0052 0.0987 0.1637 -0.0026 -0.0170 + 0.2993 -0.0010 0.0277 -0.1962 0.0674 + 0.0637 0.2227 0.0552 0.6177 0.0466 + -0.0434 0.0912 0.4572 -0.2844 0.0066 + 0.0314 -0.0153 -0.0535 0.0288 -0.0276 + 0.0856 + 335. (0.00008) RY*(10) C 11 s( 1.54%)p31.53( 48.42%)d29.44( 45.21%) + f 3.15( 4.83%) + 336. (0.00009) RY*(11) C 11 s( 7.92%)p 5.81( 46.04%)d 5.07( 40.15%) + f 0.75( 5.90%) + 337. (0.00004) RY*(12) C 11 s( 4.67%)p 3.12( 14.59%)d15.52( 72.48%) + f 1.77( 8.26%) + 338. (0.00004) RY*(13) C 11 s( 43.70%)p 0.52( 22.56%)d 0.64( 28.01%) + f 0.13( 5.73%) + 339. (0.00002) RY*(14) C 11 s( 15.51%)p 0.29( 4.46%)d 4.67( 72.38%) + f 0.49( 7.65%) + 340. (0.00002) RY*(15) C 11 s( 0.85%)p91.36( 77.86%)d12.11( 10.32%) + f12.87( 10.97%) + 341. (0.00001) RY*(16) C 11 s( 1.65%)p 2.95( 4.86%)d53.33( 87.96%) + f 3.35( 5.53%) + 342. (0.00000) RY*(17) C 11 s( 99.32%)p 0.00( 0.12%)d 0.01( 0.53%) + f 0.00( 0.03%) + 343. (0.00001) RY*(18) C 11 s( 4.82%)p 0.75( 3.59%)d18.84( 90.81%) + f 0.16( 0.78%) + 344. (0.00001) RY*(19) C 11 s( 1.94%)p 0.48( 0.93%)d49.73( 96.39%) + f 0.38( 0.75%) + 345. (0.00000) RY*(20) C 11 s( 0.00%)p 1.00( 4.63%)d 0.41( 1.92%) + f20.20( 93.45%) + 346. (0.00000) RY*(21) C 11 s( 1.44%)p 0.50( 0.72%)d 3.17( 4.55%) + f64.96( 93.29%) + 347. (0.00000) RY*(22) C 11 s( 0.00%)p 1.00( 0.57%)d 0.61( 0.35%) + f99.99( 99.08%) + 348. (0.00000) RY*(23) C 11 s( 0.17%)p 5.91( 1.02%)d26.79( 4.61%) + f99.99( 94.20%) + 349. (0.00001) RY*(24) C 11 s( 1.43%)p 2.73( 3.88%)d 4.23( 6.03%) + f62.21( 88.67%) + 350. (0.00001) RY*(25) C 11 s( 11.72%)p 0.20( 2.34%)d 0.32( 3.72%) + f 7.01( 82.21%) + 351. (0.00000) RY*(26) C 11 s( 1.44%)p 2.94( 4.22%)d 2.73( 3.92%) + f62.94( 90.42%) + 352. (0.00341) RY*( 1) C 12 s( 3.18%)p28.33( 89.95%)d 2.14( 6.80%) + f 0.02( 0.07%) + -0.0000 0.0038 0.1629 0.0720 0.0032 + -0.0154 0.9320 0.0153 0.0025 -0.1736 + -0.0053 0.0023 0.0173 -0.0000 0.0180 + -0.0927 0.0013 0.0032 0.0056 -0.0112 + -0.0486 0.2374 0.0009 -0.0128 0.0008 + 0.0257 -0.0049 -0.0028 -0.0064 -0.0010 + 0.0004 + 353. (0.00225) RY*( 2) C 12 s( 0.00%)p 1.00( 94.77%)d 0.05( 5.13%) + f 0.00( 0.10%) + 0.0000 0.0001 -0.0004 0.0051 0.0004 + -0.0011 -0.1678 0.0073 -0.0059 -0.8763 + 0.0373 -0.0075 0.3872 0.0120 -0.0001 + 0.1914 0.0098 -0.0985 -0.0017 0.0170 + 0.0052 0.0672 0.0069 -0.0047 -0.0039 + -0.0034 0.0022 -0.0096 0.0039 0.0183 + 0.0227 + 354. (0.00075) RY*( 3) C 12 s( 0.00%)p 1.00( 89.30%)d 0.11( 10.10%) + f 0.01( 0.59%) + -0.0000 0.0001 0.0038 0.0012 0.0005 + 0.0010 0.0550 0.0052 0.0055 0.3795 + 0.0328 0.0005 0.8584 0.0892 -0.2324 + -0.0464 -0.0639 -0.1784 0.0087 0.0337 + -0.0863 -0.0174 0.0005 -0.0045 -0.0096 + -0.0073 -0.0188 -0.0654 0.0249 -0.0092 + -0.0213 + 355. (0.00052) RY*( 4) C 12 s( 13.46%)p 1.00( 13.49%)d 5.28( 71.03%) + f 0.15( 2.02%) + -0.0000 0.0017 0.3558 -0.0893 0.0074 + -0.0079 0.1051 0.3423 0.0014 -0.0116 + -0.0795 0.0041 -0.0003 -0.0108 -0.2365 + 0.1798 0.0516 0.0319 -0.0178 0.2183 + 0.6038 -0.4303 0.0185 0.1426 -0.0049 + -0.0215 0.0025 0.0134 0.0389 -0.1144 + 0.0701 + 356. (0.00041) RY*( 5) C 12 s( 0.22%)p99.99( 45.04%)d99.99( 53.07%) + f 7.41( 1.66%) + -0.0000 0.0006 -0.0325 0.0344 -0.0012 + 0.0009 0.0083 -0.1211 0.0032 0.0772 + -0.6191 0.0067 -0.0049 -0.2155 -0.2718 + 0.4587 0.4102 0.0684 -0.0772 0.0369 + -0.1482 0.1994 0.0667 -0.0048 -0.0820 + -0.0137 -0.0767 0.0304 -0.0118 -0.0234 + -0.0468 + 357. (0.00031) RY*( 6) C 12 s( 0.12%)p99.99( 13.28%)d99.99( 84.26%) + f19.53( 2.34%) + 0.0000 -0.0019 0.0346 -0.0003 -0.0002 + -0.0044 0.0275 -0.1423 -0.0101 -0.0715 + -0.2745 -0.0134 -0.1619 0.0696 -0.4006 + 0.0990 -0.6675 -0.2117 0.0111 -0.3895 + -0.0255 -0.1232 -0.0800 -0.0886 0.0187 + -0.0096 -0.0720 -0.0569 -0.0046 -0.0808 + -0.0893 + 358. (0.00027) RY*( 7) C 12 s( 6.13%)p 0.88( 5.43%)d14.29( 87.65%) + f 0.13( 0.79%) + -0.0000 -0.0057 0.2289 -0.0943 0.0040 + -0.0001 0.0175 -0.1366 0.0072 0.0457 + 0.1530 -0.0025 0.0836 -0.0524 0.1396 + 0.0970 0.3757 -0.0613 -0.1787 -0.7451 + 0.1346 -0.1397 -0.2689 -0.0754 -0.0184 + 0.0152 0.0325 0.0279 -0.0403 0.0290 + 0.0553 + 359. (0.00021) RY*( 8) C 12 s( 49.84%)p 0.10( 4.93%)d 0.84( 41.96%) + f 0.07( 3.27%) + -0.0000 -0.0058 0.6765 -0.2018 -0.0048 + 0.0087 -0.1927 0.0338 -0.0017 0.0327 + -0.0972 0.0010 -0.0096 0.0175 0.0582 + -0.0537 -0.0947 0.0426 0.2391 0.1182 + -0.1873 0.3298 -0.3938 0.1801 0.0157 + -0.0437 -0.0015 0.0088 0.0947 0.1202 + -0.0843 + 360. (0.00012) RY*( 9) C 12 s( 27.63%)p 0.57( 15.72%)d 1.96( 54.14%) + f 0.09( 2.51%) + 0.0000 0.0035 0.4511 0.2655 -0.0478 + -0.0022 -0.1261 -0.0404 -0.0080 0.0181 + 0.3479 -0.0013 -0.1319 0.0294 -0.3263 + 0.0099 0.0940 -0.1460 -0.1769 0.0030 + -0.1013 0.1445 0.5202 -0.2677 -0.0431 + -0.0593 0.0204 0.0804 0.0059 0.0934 + -0.0637 + 361. (0.00010) RY*(10) C 12 s( 7.11%)p 4.59( 32.62%)d 8.17( 58.06%) + f 0.31( 2.21%) + 362. (0.00007) RY*(11) C 12 s( 15.04%)p 1.62( 24.39%)d 3.71( 55.79%) + f 0.32( 4.79%) + 363. (0.00007) RY*(12) C 12 s( 0.69%)p17.55( 12.11%)d99.99( 80.53%) + f 9.67( 6.67%) + 364. (0.00002) RY*(13) C 12 s( 42.55%)p 0.38( 16.16%)d 0.64( 27.44%) + f 0.33( 13.86%) + 365. (0.00002) RY*(14) C 12 s( 2.28%)p 6.97( 15.88%)d21.92( 49.95%) + f13.99( 31.88%) + 366. (0.00001) RY*(15) C 12 s( 0.65%)p 6.43( 4.18%)d99.99( 93.49%) + f 2.58( 1.68%) + 367. (0.00001) RY*(16) C 12 s( 0.83%)p99.99( 88.60%)d12.32( 10.21%) + f 0.44( 0.37%) + 368. (0.00000) RY*(17) C 12 s( 99.05%)p 0.00( 0.03%)d 0.01( 0.74%) + f 0.00( 0.17%) + 369. (0.00000) RY*(18) C 12 s( 7.80%)p 0.15( 1.20%)d11.65( 90.91%) + f 0.01( 0.08%) + 370. (0.00000) RY*(19) C 12 s( 4.21%)p 2.90( 12.18%)d17.35( 72.99%) + f 2.52( 10.62%) + 371. (0.00000) RY*(20) C 12 s( 0.00%)p 1.00( 0.33%)d 5.91( 1.92%) + f99.99( 97.75%) + 372. (0.00000) RY*(21) C 12 s( 10.17%)p 0.75( 7.62%)d 2.03( 20.61%) + f 6.06( 61.60%) + 373. (0.00000) RY*(22) C 12 s( 0.15%)p16.52( 2.51%)d33.93( 5.16%) + f99.99( 92.18%) + 374. (0.00000) RY*(23) C 12 s( 0.50%)p 2.54( 1.27%)d 4.30( 2.15%) + f99.99( 96.09%) + 375. (0.00000) RY*(24) C 12 s( 4.23%)p 1.19( 5.06%)d 1.05( 4.46%) + f20.38( 86.25%) + 376. (0.00000) RY*(25) C 12 s( 2.66%)p 1.15( 3.04%)d 3.07( 8.17%) + f32.39( 86.13%) + 377. (0.00001) RY*(26) C 12 s( 1.55%)p 0.68( 1.06%)d 2.00( 3.10%) + f60.69( 94.29%) + 378. (0.00248) RY*( 1) C 13 s( 2.59%)p32.95( 85.19%)d 4.69( 12.13%) + f 0.04( 0.10%) + -0.0000 0.0053 0.1605 0.0083 0.0008 + -0.0107 -0.3521 -0.0271 0.0130 0.8434 + 0.1027 -0.0010 0.0626 0.0325 0.1292 + -0.2581 0.0152 -0.0489 -0.0026 0.0187 + -0.0223 -0.1807 0.0371 -0.0223 -0.0065 + -0.0215 -0.0008 -0.0004 0.0062 -0.0106 + -0.0171 + 379. (0.00092) RY*( 2) C 13 s( 3.34%)p25.27( 84.30%)d 3.53( 11.78%) + f 0.18( 0.58%) + -0.0000 -0.0036 0.1825 0.0054 -0.0056 + 0.0260 -0.7848 -0.1325 0.0086 -0.3356 + -0.0621 -0.0009 -0.3001 0.0467 0.0658 + -0.0277 -0.0319 -0.0040 -0.0230 -0.0237 + -0.2749 0.1587 0.0978 -0.0163 -0.0027 + -0.0343 0.0340 0.0132 0.0030 0.0348 + -0.0460 + 380. (0.00074) RY*( 3) C 13 s( 0.07%)p99.99( 79.05%)d99.99( 20.36%) + f 8.05( 0.53%) + 0.0000 0.0010 0.0166 0.0194 -0.0015 + -0.0025 -0.1479 -0.0532 -0.0022 -0.1716 + 0.0453 0.0129 0.8252 -0.2304 0.1255 + -0.1457 0.0176 0.1133 0.3186 -0.0499 + -0.1642 0.0916 0.1185 -0.0069 0.0163 + -0.0452 0.0008 -0.0529 -0.0044 -0.0086 + -0.0089 + 381. (0.00044) RY*( 4) C 13 s( 55.64%)p 0.20( 11.27%)d 0.56( 31.39%) + f 0.03( 1.70%) + -0.0000 0.0037 0.7200 -0.1950 -0.0001 + 0.0005 0.3110 0.0111 -0.0012 0.1222 + -0.0276 0.0004 0.0087 0.0108 -0.2054 + 0.1366 -0.0581 0.0003 -0.0085 -0.0454 + -0.3826 0.2974 0.1101 0.0248 0.0111 + -0.0409 0.0438 0.0243 -0.0062 0.1098 + -0.0239 + 382. (0.00033) RY*( 5) C 13 s( 3.43%)p 4.86( 16.69%)d22.65( 77.74%) + f 0.62( 2.14%) + 0.0000 0.0067 -0.1019 0.1540 -0.0135 + -0.0277 0.3259 -0.1305 -0.0130 -0.0475 + 0.0528 -0.0030 -0.1935 -0.0124 0.5222 + -0.5326 0.1133 -0.0608 -0.1358 0.0182 + -0.2603 0.2998 0.1513 -0.0725 -0.0112 + -0.0718 0.0034 0.0153 0.0498 -0.0877 + -0.0757 + 383. (0.00019) RY*( 6) C 13 s( 1.21%)p11.98( 14.52%)d68.16( 82.62%) + f 1.37( 1.66%) + -0.0000 0.0027 0.1090 0.0148 -0.0044 + 0.0043 0.0051 -0.0171 -0.0044 -0.1018 + -0.0747 0.0035 0.1945 0.3017 0.1424 + -0.0275 -0.4489 -0.6983 -0.0932 -0.2434 + 0.1728 -0.0375 0.0234 -0.1274 0.0666 + -0.0412 0.0185 0.0038 -0.0974 -0.0231 + -0.0065 + 384. (0.00015) RY*( 7) C 13 s( 22.84%)p 0.27( 6.07%)d 3.04( 69.38%) + f 0.07( 1.71%) + -0.0000 0.0032 0.4775 -0.0079 -0.0199 + 0.0219 0.0201 -0.0588 -0.0109 -0.1728 + 0.0262 -0.0026 -0.1177 -0.1087 0.1202 + -0.2864 -0.0594 0.2756 0.1359 -0.0197 + 0.6775 -0.0911 0.1698 -0.0536 0.0407 + -0.0028 0.1200 -0.0029 0.0157 -0.0281 + 0.0027 + 385. (0.00010) RY*( 8) C 13 s( 7.70%)p 1.66( 12.75%)d 9.81( 75.53%) + f 0.52( 4.02%) + 0.0000 -0.0184 0.0262 0.2722 0.0430 + -0.0018 0.0178 -0.0045 -0.0031 0.0629 + 0.3063 -0.0023 -0.1692 0.0274 0.0586 + 0.0007 -0.3689 0.1406 0.4474 -0.2343 + -0.0302 0.2430 -0.5214 0.0956 -0.0318 + 0.0056 -0.1732 -0.0881 0.0004 -0.0333 + 0.0187 + 386. (0.00006) RY*( 9) C 13 s( 14.20%)p 0.97( 13.79%)d 4.78( 67.93%) + f 0.29( 4.07%) + 387. (0.00003) RY*(10) C 13 s( 8.24%)p 3.69( 30.37%)d 6.61( 54.41%) + f 0.85( 6.98%) + 388. (0.00002) RY*(11) C 13 s( 60.24%)p 0.07( 4.23%)d 0.42( 25.24%) + f 0.17( 10.29%) + 389. (0.00001) RY*(12) C 13 s( 0.17%)p69.66( 12.10%)d99.99( 87.54%) + f 1.06( 0.18%) + 390. (0.00001) RY*(13) C 13 s( 2.24%)p34.19( 76.46%)d 9.46( 21.15%) + f 0.07( 0.15%) + 391. (0.00001) RY*(14) C 13 s( 1.51%)p50.95( 76.72%)d14.34( 21.59%) + f 0.12( 0.18%) + 392. (0.00001) RY*(15) C 13 s( 0.88%)p59.67( 52.79%)d38.97( 34.48%) + f13.39( 11.85%) + 393. (0.00000) RY*(16) C 13 s( 98.11%)p 0.00( 0.21%)d 0.02( 1.60%) + f 0.00( 0.08%) + 394. (0.00001) RY*(17) C 13 s( 3.52%)p 2.64( 9.30%)d23.80( 83.77%) + f 0.97( 3.41%) + 395. (0.00000) RY*(18) C 13 s( 0.05%)p35.55( 1.66%)d99.99( 98.27%) + f 0.61( 0.03%) + 396. (0.00000) RY*(19) C 13 s( 1.82%)p 0.19( 0.35%)d53.62( 97.75%) + f 0.04( 0.08%) + 397. (0.00000) RY*(20) C 13 s( 0.42%)p 3.31( 1.39%)d 2.94( 1.24%) + f99.99( 96.95%) + 398. (0.00000) RY*(21) C 13 s( 1.24%)p 0.38( 0.47%)d 2.54( 3.15%) + f76.81( 95.14%) + 399. (0.00000) RY*(22) C 13 s( 4.39%)p 1.29( 5.67%)d 0.63( 2.76%) + f19.86( 87.18%) + 400. (0.00000) RY*(23) C 13 s( 1.64%)p 1.15( 1.88%)d 0.60( 0.98%) + f58.38( 95.51%) + 401. (0.00000) RY*(24) C 13 s( 0.04%)p 7.87( 0.35%)d41.44( 1.83%) + f99.99( 97.77%) + 402. (0.00001) RY*(25) C 13 s( 4.34%)p 0.05( 0.22%)d 3.13( 13.60%) + f18.85( 81.83%) + 403. (0.00000) RY*(26) C 13 s( 0.22%)p11.58( 2.59%)d 6.16( 1.37%) + f99.99( 95.82%) + 404. (0.00260) RY*( 1) C 14 s( 1.80%)p46.96( 84.31%)d 7.68( 13.79%) + f 0.06( 0.11%) + -0.0000 0.0060 0.1294 0.0338 0.0048 + 0.0149 0.5253 0.0267 0.0195 0.7383 + 0.0658 0.0031 0.1275 0.0114 -0.0295 + 0.3055 -0.0105 0.0396 -0.0334 0.0454 + 0.1230 -0.1307 0.0671 -0.0458 0.0084 + 0.0000 0.0233 0.0075 -0.0002 -0.0003 + 0.0209 + 405. (0.00101) RY*( 2) C 14 s( 0.38%)p99.99( 92.65%)d17.35( 6.68%) + f 0.75( 0.29%) + -0.0000 -0.0030 0.0288 0.0547 0.0043 + -0.0274 0.7713 0.2133 0.0225 -0.5120 + -0.1420 0.0016 -0.0507 -0.0001 -0.0737 + 0.0748 -0.0195 0.0125 0.0317 -0.0178 + -0.1610 0.1473 -0.0740 0.0276 -0.0056 + -0.0343 -0.0094 -0.0083 0.0055 0.0009 + -0.0387 + 406. (0.00055) RY*( 3) C 14 s( 0.05%)p99.99( 75.83%)d99.99( 23.65%) + f 8.64( 0.47%) + 0.0000 -0.0004 0.0222 -0.0073 0.0008 + 0.0008 0.0305 -0.0137 0.0018 0.1254 + -0.0179 -0.0155 -0.8462 0.1575 0.0768 + -0.0507 -0.3015 0.1772 -0.2986 0.0746 + -0.0219 -0.0090 -0.0957 0.0352 -0.0105 + -0.0170 0.0025 -0.0031 -0.0634 -0.0136 + 0.0101 + 407. (0.00039) RY*( 4) C 14 s( 63.31%)p 0.06( 3.57%)d 0.52( 32.70%) + f 0.01( 0.43%) + 0.0000 -0.0064 0.7807 -0.1533 0.0053 + -0.0169 0.0654 0.0083 0.0021 -0.1094 + 0.1362 -0.0001 0.0224 0.0050 0.3119 + -0.3028 0.0606 -0.0635 0.0353 -0.0012 + 0.2061 -0.2421 -0.1401 0.0913 0.0048 + -0.0452 0.0244 0.0145 0.0122 -0.0172 + 0.0309 + 408. (0.00026) RY*( 5) C 14 s( 4.57%)p 2.76( 12.61%)d17.68( 80.73%) + f 0.46( 2.09%) + 0.0000 -0.0092 0.2102 -0.0225 0.0299 + 0.0228 -0.0459 -0.0181 -0.0140 0.3017 + -0.1695 -0.0012 0.0565 -0.0002 0.2409 + -0.1338 -0.0179 -0.0311 0.1265 -0.0849 + -0.4503 0.6843 -0.1665 0.0902 -0.0240 + 0.0199 -0.0852 -0.0342 0.0173 -0.0903 + -0.0554 + 409. (0.00018) RY*( 6) C 14 s( 0.03%)p 7.85( 0.24%)d99.99( 99.31%) + f14.14( 0.43%) + 0.0000 -0.0010 0.0146 0.0092 0.0014 + 0.0004 0.0053 -0.0087 -0.0019 0.0150 + -0.0024 0.0075 0.0383 -0.0224 -0.0272 + -0.0686 0.4559 0.6248 -0.2935 -0.5323 + -0.0912 -0.0607 -0.0687 -0.0565 -0.0352 + -0.0210 0.0030 -0.0102 -0.0480 -0.0108 + -0.0070 + 410. (0.00008) RY*( 7) C 14 s( 22.41%)p 0.80( 17.84%)d 2.38( 53.28%) + f 0.29( 6.48%) + 411. (0.00004) RY*( 8) C 14 s( 5.58%)p 1.44( 8.02%)d14.67( 81.86%) + f 0.81( 4.54%) + 412. (0.00002) RY*( 9) C 14 s( 0.37%)p63.51( 23.63%)d99.99( 73.83%) + f 5.84( 2.17%) + 413. (0.00002) RY*(10) C 14 s( 65.55%)p 0.09( 6.10%)d 0.17( 11.11%) + f 0.26( 17.25%) + 414. (0.00001) RY*(11) C 14 s( 4.86%)p17.26( 83.84%)d 2.19( 10.62%) + f 0.14( 0.68%) + 415. (0.00002) RY*(12) C 14 s( 2.73%)p 2.64( 7.21%)d32.07( 87.65%) + f 0.88( 2.40%) + 416. (0.00001) RY*(13) C 14 s( 3.68%)p21.06( 77.47%)d 4.87( 17.93%) + f 0.25( 0.93%) + 417. (0.00000) RY*(14) C 14 s( 0.10%)p62.43( 6.08%)d99.99( 93.80%) + f 0.20( 0.02%) + 418. (0.00000) RY*(15) C 14 s( 0.07%)p12.20( 0.89%)d99.99( 99.01%) + f 0.31( 0.02%) + 419. (0.00001) RY*(16) C 14 s( 3.52%)p 2.09( 7.37%)d25.13( 88.53%) + f 0.16( 0.57%) + 420. (0.00000) RY*(17) C 14 s( 97.89%)p 0.00( 0.43%)d 0.02( 1.58%) + f 0.00( 0.10%) + 421. (0.00000) RY*(18) C 14 s( 0.76%)p99.99( 88.66%)d13.60( 10.32%) + f 0.35( 0.27%) + 422. (0.00000) RY*(19) C 14 s( 3.45%)p 0.15( 0.50%)d27.72( 95.64%) + f 0.12( 0.41%) + 423. (0.00000) RY*(20) C 14 s( 0.04%)p 1.69( 0.07%)d 8.65( 0.38%) + f99.99( 99.50%) + 424. (0.00000) RY*(21) C 14 s( 0.26%)p 2.41( 0.63%)d 9.59( 2.50%) + f99.99( 96.61%) + 425. (0.00000) RY*(22) C 14 s( 0.61%)p 0.64( 0.39%)d 4.55( 2.78%) + f99.99( 96.22%) + 426. (0.00000) RY*(23) C 14 s( 1.03%)p 0.43( 0.44%)d 0.52( 0.54%) + f95.37( 98.00%) + 427. (0.00000) RY*(24) C 14 s( 0.05%)p 2.84( 0.14%)d23.11( 1.16%) + f99.99( 98.64%) + 428. (0.00000) RY*(25) C 14 s( 2.05%)p 0.46( 0.94%)d 3.41( 7.01%) + f43.81( 89.99%) + 429. (0.00000) RY*(26) C 14 s( 14.90%)p 0.04( 0.53%)d 0.22( 3.26%) + f 5.46( 81.31%) + 430. (0.00266) RY*( 1) C 15 s( 3.83%)p21.54( 82.56%)d 3.53( 13.54%) + f 0.02( 0.07%) + -0.0000 0.0072 0.1803 0.0759 0.0032 + 0.0241 0.8873 0.0993 -0.0045 -0.1651 + -0.0184 0.0006 0.0168 0.0020 0.0307 + -0.1197 -0.0070 0.0031 -0.0099 -0.0311 + -0.0798 0.3125 0.0993 -0.0712 0.0012 + 0.0256 -0.0049 -0.0023 -0.0038 -0.0001 + 0.0001 + 431. (0.00114) RY*( 2) C 15 s( 0.00%)p 1.00( 76.88%)d 0.29( 22.55%) + f 0.01( 0.56%) + -0.0000 -0.0000 -0.0014 0.0023 -0.0001 + 0.0047 -0.1474 -0.0571 0.0259 -0.8007 + -0.3071 0.0051 -0.0703 -0.0523 0.3404 + -0.2743 0.0670 -0.0453 -0.0061 0.0010 + 0.1295 -0.1047 0.0013 -0.0020 -0.0097 + -0.0059 -0.0331 0.0060 0.0004 0.0342 + 0.0567 + 432. (0.00081) RY*( 3) C 15 s( 0.01%)p 1.00( 81.63%)d 0.22( 18.12%) + f 0.00( 0.24%) + -0.0000 -0.0000 0.0062 -0.0056 0.0006 + 0.0014 0.0283 -0.0094 0.0051 0.0626 + -0.0427 -0.0198 -0.8704 0.2273 0.0453 + -0.0141 -0.3920 0.1290 0.0855 0.0066 + 0.0316 -0.0063 -0.0091 0.0123 -0.0155 + 0.0028 0.0167 -0.0395 0.0144 0.0075 + 0.0066 + 433. (0.00035) RY*( 4) C 15 s( 1.90%)p14.54( 27.66%)d35.64( 67.77%) + f 1.40( 2.66%) + 0.0000 -0.0011 0.1345 -0.0304 0.0021 + -0.0081 0.0935 0.0022 -0.0395 0.5050 + -0.0915 -0.0059 0.0515 -0.0125 0.4830 + -0.5517 0.0540 -0.0732 -0.0055 0.0098 + 0.2470 -0.2654 -0.0093 0.0108 -0.0330 + -0.0140 -0.0941 -0.0026 0.0036 0.0760 + 0.1034 + 434. (0.00034) RY*( 5) C 15 s( 72.46%)p 0.03( 2.26%)d 0.34( 24.76%) + f 0.01( 0.53%) + 0.0000 -0.0063 0.8285 -0.1949 0.0124 + -0.0041 -0.0183 0.1225 0.0074 -0.0842 + -0.0077 0.0015 0.0008 0.0027 -0.2076 + 0.2000 -0.0014 0.0137 -0.0306 0.0627 + 0.2952 -0.2487 -0.0587 0.0835 0.0063 + 0.0172 0.0115 -0.0063 -0.0208 0.0438 + -0.0493 + 435. (0.00017) RY*( 6) C 15 s( 0.60%)p 0.24( 0.14%)d99.99( 99.16%) + f 0.15( 0.09%) + -0.0000 -0.0005 -0.0526 0.0568 0.0070 + 0.0010 0.0150 -0.0114 -0.0012 -0.0060 + 0.0051 0.0076 0.0300 -0.0081 -0.0399 + -0.0608 0.0755 0.1550 0.3456 0.8758 + 0.0834 0.1033 0.0676 0.2189 0.0002 + -0.0232 0.0029 -0.0063 -0.0177 0.0033 + 0.0031 + 436. (0.00008) RY*( 7) C 15 s( 13.36%)p 1.59( 21.21%)d 4.65( 62.14%) + f 0.25( 3.29%) + 437. (0.00002) RY*( 8) C 15 s( 80.89%)p 0.09( 7.56%)d 0.07( 5.44%) + f 0.08( 6.11%) + 438. (0.00003) RY*( 9) C 15 s( 2.13%)p 2.74( 5.84%)d40.32( 85.86%) + f 2.90( 6.17%) + 439. (0.00003) RY*(10) C 15 s( 0.18%)p10.31( 1.83%)d99.99( 96.23%) + f 9.96( 1.76%) + 440. (0.00000) RY*(11) C 15 s( 0.26%)p99.99( 92.86%)d25.93( 6.87%) + f 0.02( 0.00%) + 441. (0.00000) RY*(12) C 15 s( 0.00%)p 1.00( 16.37%)d 5.11( 83.62%) + f 0.00( 0.01%) + 442. (0.00000) RY*(13) C 15 s( 0.02%)p86.56( 1.45%)d99.99( 98.52%) + f 0.74( 0.01%) + 443. (0.00000) RY*(14) C 15 s( 0.30%)p 2.23( 0.67%)d99.99( 98.91%) + f 0.43( 0.13%) + 444. (0.00000) RY*(15) C 15 s( 11.99%)p 6.22( 74.60%)d 1.08( 12.94%) + f 0.04( 0.47%) + 445. (0.00000) RY*(16) C 15 s( 0.02%)p99.99( 99.85%)d 4.69( 0.12%) + f 0.16( 0.00%) + 446. (0.00000) RY*(17) C 15 s( 98.83%)p 0.00( 0.21%)d 0.01( 0.89%) + f 0.00( 0.06%) + 447. (0.00000) RY*(18) C 15 s( 2.36%)p 1.82( 4.29%)d39.56( 93.22%) + f 0.06( 0.14%) + 448. (0.00000) RY*(19) C 15 s( 2.59%)p 0.06( 0.16%)d37.40( 96.85%) + f 0.15( 0.39%) + 449. (0.00000) RY*(20) C 15 s( 0.01%)p 1.00( 0.06%)d 3.10( 0.19%) + f99.99( 99.74%) + 450. (0.00000) RY*(21) C 15 s( 1.83%)p 0.12( 0.23%)d 0.88( 1.62%) + f52.58( 96.32%) + 451. (0.00000) RY*(22) C 15 s( 0.10%)p 1.76( 0.18%)d17.25( 1.72%) + f99.99( 98.01%) + 452. (0.00000) RY*(23) C 15 s( 0.05%)p 2.71( 0.14%)d 2.67( 0.13%) + f99.99( 99.68%) + 453. (0.00000) RY*(24) C 15 s( 0.27%)p 0.11( 0.03%)d 1.53( 0.41%) + f99.99( 99.30%) + 454. (0.00000) RY*(25) C 15 s( 5.47%)p 0.25( 1.39%)d 0.82( 4.50%) + f16.21( 88.64%) + 455. (0.00000) RY*(26) C 15 s( 0.61%)p 0.49( 0.30%)d 5.88( 3.57%) + f99.99( 95.53%) + 456. (0.00260) RY*( 1) C 16 s( 1.78%)p47.46( 84.27%)d 7.80( 13.84%) + f 0.06( 0.11%) + -0.0000 0.0060 0.1282 0.0353 0.0047 + 0.0070 0.2272 0.0023 -0.0234 -0.8791 + -0.0710 -0.0036 -0.1120 -0.0111 -0.0598 + -0.1408 -0.0016 -0.0280 -0.0362 0.0493 + 0.1117 -0.3018 0.0678 -0.0485 -0.0087 + -0.0081 -0.0217 -0.0060 0.0054 -0.0183 + -0.0096 + 457. (0.00101) RY*( 2) C 16 s( 0.38%)p99.99( 92.71%)d17.31( 6.62%) + f 0.75( 0.29%) + -0.0000 -0.0030 0.0292 0.0543 0.0040 + -0.0337 0.9017 0.2505 -0.0111 0.1997 + 0.0553 -0.0033 0.0837 0.0087 0.1612 + -0.1536 0.0315 -0.0170 0.0267 -0.0169 + -0.0699 0.0584 -0.0728 0.0270 0.0026 + -0.0284 0.0211 0.0127 -0.0020 0.0343 + 0.0167 + 458. (0.00055) RY*( 3) C 16 s( 0.02%)p99.99( 75.91%)d99.99( 23.68%) + f20.68( 0.40%) + 0.0000 -0.0003 0.0138 0.0016 0.0007 + -0.0004 -0.0526 0.0038 -0.0018 -0.1207 + 0.0232 0.0152 0.8461 -0.1580 -0.0315 + 0.0219 0.2270 -0.0669 -0.3769 0.1606 + -0.0670 0.0317 -0.0696 0.0329 0.0059 + -0.0169 0.0007 -0.0376 -0.0455 -0.0107 + 0.0074 + 459. (0.00039) RY*( 4) C 16 s( 63.08%)p 0.06( 3.75%)d 0.52( 32.78%) + f 0.01( 0.39%) + -0.0000 -0.0063 0.7793 -0.1532 0.0057 + -0.0168 0.1033 -0.0498 0.0042 0.0786 + -0.1333 -0.0004 -0.0096 -0.0025 -0.3696 + 0.3938 -0.0361 0.0299 0.0289 -0.0085 + -0.0513 0.0155 -0.1460 0.0936 -0.0097 + -0.0485 -0.0056 -0.0004 0.0157 -0.0349 + 0.0011 + 460. (0.00026) RY*( 5) C 16 s( 4.96%)p 2.54( 12.60%)d16.18( 80.31%) + f 0.43( 2.12%) + 0.0000 -0.0094 0.2198 -0.0178 0.0300 + 0.0260 -0.1475 0.0452 0.0052 -0.2644 + 0.1657 0.0010 -0.0642 0.0046 0.1154 + -0.3513 0.0425 -0.0093 0.1063 -0.1060 + -0.4958 0.5991 -0.1704 0.0906 0.0284 + 0.0475 0.0723 0.0321 -0.0100 0.0093 + 0.1081 + 461. (0.00018) RY*( 6) C 16 s( 0.03%)p10.04( 0.31%)d99.99( 99.15%) + f16.78( 0.51%) + -0.0000 0.0005 0.0141 0.0102 -0.0019 + -0.0003 -0.0010 0.0040 0.0016 0.0241 + -0.0124 -0.0098 -0.0470 0.0045 -0.0779 + -0.1035 0.5224 0.7701 0.1465 0.2570 + 0.0252 -0.0146 0.0996 0.1022 -0.0349 + 0.0326 0.0006 0.0317 0.0415 0.0083 + -0.0085 + 462. (0.00008) RY*( 7) C 16 s( 21.94%)p 0.85( 18.69%)d 2.42( 53.04%) + f 0.29( 6.34%) + 463. (0.00004) RY*( 8) C 16 s( 5.47%)p 1.62( 8.84%)d14.78( 80.78%) + f 0.90( 4.91%) + 464. (0.00002) RY*( 9) C 16 s( 42.09%)p 0.18( 7.62%)d 0.97( 40.64%) + f 0.23( 9.65%) + 465. (0.00002) RY*(10) C 16 s( 4.77%)p14.68( 70.03%)d 4.85( 23.15%) + f 0.43( 2.05%) + 466. (0.00002) RY*(11) C 16 s( 13.46%)p 0.65( 8.79%)d 5.69( 76.60%) + f 0.09( 1.16%) + 467. (0.00001) RY*(12) C 16 s( 10.99%)p 0.84( 9.22%)d 6.59( 72.45%) + f 0.67( 7.34%) + 468. (0.00000) RY*(13) C 16 s( 98.24%)p 0.00( 0.19%)d 0.01( 1.44%) + f 0.00( 0.13%) + 469. (0.00000) RY*(14) C 16 s( 3.11%)p 3.69( 11.48%)d26.15( 81.26%) + f 1.34( 4.16%) + 470. (0.00000) RY*(15) C 16 s( 0.44%)p 4.32( 1.89%)d99.99( 96.64%) + f 2.35( 1.03%) + 471. (0.00000) RY*(16) C 16 s( 0.17%)p99.99( 97.63%)d12.48( 2.17%) + f 0.14( 0.03%) + 472. (0.00000) RY*(17) C 16 s( 5.37%)p14.98( 80.52%)d 2.53( 13.60%) + f 0.09( 0.50%) + 473. (0.00001) RY*(18) C 16 s( 1.97%)p 4.83( 9.50%)d44.92( 88.34%) + f 0.09( 0.18%) + 474. (0.00000) RY*(19) C 16 s( 4.80%)p 0.04( 0.21%)d19.75( 94.79%) + f 0.04( 0.20%) + 475. (0.00000) RY*(20) C 16 s( 0.02%)p 2.26( 0.04%)d30.20( 0.52%) + f99.99( 99.43%) + 476. (0.00000) RY*(21) C 16 s( 0.14%)p19.53( 2.64%)d13.56( 1.83%) + f99.99( 95.40%) + 477. (0.00000) RY*(22) C 16 s( 0.52%)p 0.10( 0.05%)d 4.17( 2.15%) + f99.99( 97.28%) + 478. (0.00000) RY*(23) C 16 s( 0.51%)p 0.31( 0.16%)d 3.10( 1.57%) + f99.99( 97.77%) + 479. (0.00000) RY*(24) C 16 s( 0.08%)p 3.34( 0.27%)d 5.43( 0.44%) + f99.99( 99.20%) + 480. (0.00000) RY*(25) C 16 s( 10.56%)p 0.10( 1.04%)d 0.53( 5.65%) + f 7.83( 82.75%) + 481. (0.00000) RY*(26) C 16 s( 5.17%)p 0.40( 2.05%)d 1.20( 6.18%) + f16.76( 86.61%) + 482. (0.00248) RY*( 1) C 17 s( 2.66%)p32.02( 85.19%)d 4.53( 12.06%) + f 0.03( 0.09%) + -0.0000 0.0055 0.1629 0.0048 0.0009 + -0.0147 -0.6269 -0.0557 -0.0084 -0.6638 + -0.0815 0.0009 -0.0870 -0.0275 -0.0799 + 0.3133 -0.0203 0.0502 0.0004 0.0132 + -0.0991 0.0364 0.0376 -0.0188 0.0033 + -0.0199 0.0084 0.0060 0.0037 0.0106 + 0.0164 + 483. (0.00091) RY*( 2) C 17 s( 4.00%)p20.47( 81.88%)d 3.37( 13.47%) + f 0.16( 0.66%) + -0.0000 -0.0032 0.1998 -0.0053 -0.0060 + 0.0212 -0.6250 -0.1023 -0.0174 0.6085 + 0.1000 0.0004 0.1909 -0.0158 0.1473 + -0.0826 0.0124 -0.0169 -0.0017 -0.0207 + -0.2616 0.1510 0.1170 -0.0179 -0.0076 + -0.0478 -0.0208 0.0009 0.0081 0.0597 + -0.0126 + 484. (0.00069) RY*( 3) C 17 s( 0.22%)p99.99( 80.53%)d86.59( 18.67%) + f 2.75( 0.59%) + 0.0000 0.0009 -0.0206 0.0415 -0.0018 + -0.0033 0.0199 -0.0599 0.0063 0.1578 + -0.0313 -0.0194 -0.8600 0.1879 -0.0226 + 0.0565 0.1100 -0.0673 0.2950 -0.0413 + -0.2057 0.1567 0.1021 -0.0169 -0.0148 + -0.0363 0.0176 0.0371 -0.0463 -0.0054 + 0.0232 + 485. (0.00044) RY*( 4) C 17 s( 54.56%)p 0.24( 12.92%)d 0.57( 30.92%) + f 0.03( 1.59%) + 0.0000 0.0037 0.7154 -0.1840 -0.0006 + -0.0003 0.2692 0.0266 0.0019 -0.2328 + 0.0151 0.0014 -0.0163 -0.0369 0.3973 + -0.2957 0.0331 -0.0128 0.0081 -0.0519 + -0.1636 0.1428 0.1090 0.0299 -0.0019 + -0.0591 -0.0251 -0.0099 0.0064 0.0686 + -0.0834 + 486. (0.00034) RY*( 5) C 17 s( 4.31%)p 3.87( 16.68%)d17.83( 76.84%) + f 0.50( 2.17%) + 0.0000 0.0062 -0.1194 0.1692 -0.0139 + -0.0213 0.2981 -0.1460 0.0221 -0.0695 + 0.0024 0.0015 0.2255 -0.0047 -0.2119 + 0.1966 -0.1765 0.0838 -0.0930 0.0048 + -0.5410 0.5692 0.1287 -0.0684 0.0038 + -0.0649 0.0289 0.0253 0.0571 0.0251 + 0.1099 + 487. (0.00020) RY*( 6) C 17 s( 1.10%)p12.56( 13.77%)d76.41( 83.73%) + f 1.28( 1.40%) + 0.0000 0.0018 0.1005 0.0293 -0.0020 + 0.0046 0.0354 0.0198 0.0001 0.0784 + 0.0719 0.0116 -0.1211 -0.3315 -0.2012 + 0.0490 0.3954 0.5696 -0.2704 -0.4812 + 0.0160 -0.0376 0.0199 -0.0826 -0.0665 + -0.0368 0.0007 -0.0696 -0.0548 -0.0062 + 0.0193 + 488. (0.00015) RY*( 7) C 17 s( 23.53%)p 0.20( 4.81%)d 2.97( 69.89%) + f 0.08( 1.77%) + 0.0000 0.0035 0.4847 -0.0048 -0.0178 + 0.0241 0.0894 -0.0459 0.0031 0.1663 + -0.0157 0.0022 0.0835 0.0504 -0.5586 + 0.2795 0.0954 -0.2435 0.1039 0.0937 + 0.4057 0.1406 0.1803 -0.0621 -0.0212 + -0.0515 -0.1148 0.0192 0.0071 -0.0142 + 0.0286 + 489. (0.00010) RY*( 8) C 17 s( 8.32%)p 1.53( 12.74%)d 9.08( 75.61%) + f 0.40( 3.33%) + 0.0000 -0.0182 0.0165 0.2849 0.0383 + -0.0011 -0.0230 -0.1140 0.0030 -0.0665 + -0.2627 0.0039 0.1908 -0.0630 -0.0239 + -0.1474 0.5409 -0.2646 0.3008 -0.1428 + -0.0838 0.1551 -0.4731 0.0739 0.0368 + 0.0707 0.1411 0.0588 -0.0450 -0.0341 + 0.0182 + 490. (0.00005) RY*( 9) C 17 s( 12.81%)p 0.74( 9.52%)d 5.78( 73.98%) + f 0.29( 3.70%) + 491. (0.00003) RY*(10) C 17 s( 8.21%)p 3.80( 31.22%)d 6.54( 53.63%) + f 0.85( 6.95%) + 492. (0.00001) RY*(11) C 17 s( 2.02%)p 3.09( 6.24%)d45.41( 91.66%) + f 0.04( 0.09%) + 493. (0.00002) RY*(12) C 17 s( 60.62%)p 0.12( 7.43%)d 0.42( 25.33%) + f 0.11( 6.62%) + 494. (0.00001) RY*(13) C 17 s( 2.76%)p30.56( 84.29%)d 4.65( 12.82%) + f 0.05( 0.13%) + 495. (0.00000) RY*(14) C 17 s( 1.34%)p 5.88( 7.90%)d67.42( 90.63%) + f 0.09( 0.12%) + 496. (0.00000) RY*(15) C 17 s( 0.07%)p23.63( 1.62%)d99.99( 98.27%) + f 0.54( 0.04%) + 497. (0.00001) RY*(16) C 17 s( 2.81%)p27.36( 76.81%)d 7.20( 20.20%) + f 0.07( 0.18%) + 498. (0.00001) RY*(17) C 17 s( 1.22%)p51.85( 63.25%)d25.06( 30.57%) + f 4.06( 4.96%) + 499. (0.00000) RY*(18) C 17 s( 98.11%)p 0.00( 0.14%)d 0.02( 1.63%) + f 0.00( 0.12%) + 500. (0.00000) RY*(19) C 17 s( 2.36%)p 0.09( 0.22%)d41.23( 97.35%) + f 0.03( 0.07%) + 501. (0.00000) RY*(20) C 17 s( 0.02%)p10.73( 0.17%)d47.80( 0.74%) + f99.99( 99.08%) + 502. (0.00000) RY*(21) C 17 s( 3.26%)p 0.32( 1.05%)d 1.20( 3.93%) + f28.13( 91.76%) + 503. (0.00000) RY*(22) C 17 s( 0.74%)p 0.99( 0.73%)d 6.20( 4.58%) + f99.99( 93.95%) + 504. (0.00000) RY*(23) C 17 s( 0.15%)p 1.30( 0.20%)d 7.32( 1.13%) + f99.99( 98.52%) + 505. (0.00000) RY*(24) C 17 s( 0.08%)p 3.24( 0.26%)d18.30( 1.47%) + f99.99( 98.19%) + 506. (0.00000) RY*(25) C 17 s( 4.17%)p 0.07( 0.31%)d 0.32( 1.33%) + f22.60( 94.19%) + 507. (0.00001) RY*(26) C 17 s( 0.66%)p 0.76( 0.50%)d13.90( 9.18%) + f99.99( 89.66%) + 508. (0.00242) RY*( 1) C 18 s( 1.88%)p44.59( 83.62%)d 7.50( 14.06%) + f 0.24( 0.44%) + 0.0000 0.0037 0.1353 0.0206 0.0019 + 0.0172 0.6205 0.0600 0.0115 0.5675 + 0.0699 -0.0063 -0.3432 -0.0474 -0.0639 + 0.2855 0.0616 -0.1681 0.0331 -0.0307 + -0.1080 0.0393 0.0861 -0.0181 -0.0164 + 0.0431 0.0025 0.0109 0.0167 -0.0421 + -0.0106 + 509. (0.00098) RY*( 2) C 18 s( 4.17%)p20.48( 85.51%)d 2.43( 10.13%) + f 0.04( 0.18%) + -0.0000 -0.0065 0.2027 0.0249 0.0003 + -0.0238 0.6216 0.1625 0.0120 -0.5557 + -0.1002 -0.0008 0.3504 -0.0016 0.0007 + -0.0447 -0.0488 -0.0036 -0.0681 0.0916 + -0.2460 0.1328 0.0546 -0.0526 -0.0053 + 0.0160 0.0039 0.0158 -0.0039 -0.0276 + -0.0228 + 510. (0.00066) RY*( 3) C 18 s( 0.63%)p99.99( 70.35%)d45.80( 28.65%) + f 0.58( 0.36%) + -0.0000 -0.0007 0.0586 -0.0532 0.0002 + -0.0019 0.0363 -0.0704 0.0128 0.4184 + -0.1454 0.0194 0.6544 -0.2689 -0.0624 + -0.1315 -0.1754 -0.1811 0.2513 0.0598 + -0.0156 -0.1951 -0.3068 -0.0514 0.0065 + -0.0192 -0.0297 -0.0454 -0.0075 0.0042 + -0.0147 + 511. (0.00041) RY*( 4) C 18 s( 4.13%)p 5.04( 20.83%)d17.64( 72.91%) + f 0.52( 2.13%) + 0.0000 0.0058 0.2013 0.0261 -0.0087 + 0.0213 -0.3863 0.1153 -0.0197 0.1355 + 0.0115 0.0133 -0.0168 -0.1611 -0.1056 + -0.0091 -0.0832 -0.1410 -0.0959 0.2701 + -0.5765 0.4792 0.1179 -0.1817 0.0186 + 0.0863 -0.0071 0.0686 0.0420 -0.0625 + -0.0557 + 512. (0.00031) RY*( 5) C 18 s( 61.13%)p 0.14( 8.75%)d 0.49( 29.85%) + f 0.00( 0.27%) + -0.0000 -0.0066 0.7627 -0.1711 0.0153 + -0.0150 -0.0390 -0.0453 0.0060 -0.0187 + 0.0099 0.0014 -0.2679 -0.1071 0.0870 + -0.2385 -0.3505 0.1382 -0.0959 0.0838 + 0.1866 -0.1895 -0.0710 0.0057 0.0037 + 0.0109 -0.0103 -0.0225 -0.0318 0.0263 + 0.0164 + 513. (0.00027) RY*( 6) C 18 s( 11.79%)p 1.62( 19.05%)d 5.76( 67.93%) + f 0.10( 1.23%) + 0.0000 -0.0007 0.3334 -0.0823 -0.0036 + -0.0016 -0.0462 0.0578 -0.0054 0.2136 + 0.1322 -0.0064 0.2943 0.1876 0.4507 + -0.0927 0.5893 0.1391 -0.0942 -0.1233 + 0.0300 0.2142 0.0049 0.1733 0.0136 + -0.0570 0.0560 0.0162 0.0480 -0.0537 + 0.0174 + 514. (0.00013) RY*( 7) C 18 s( 12.90%)p 0.66( 8.52%)d 5.97( 77.08%) + f 0.12( 1.50%) + 0.0000 0.0031 0.3539 0.0593 -0.0173 + -0.0206 -0.1558 0.1622 -0.0029 -0.1340 + -0.0084 0.0039 0.1269 0.0059 -0.5631 + 0.3840 0.2550 -0.1248 0.2175 -0.0302 + 0.3955 0.1354 0.0378 -0.0364 -0.0859 + 0.0197 0.0300 -0.0394 0.0620 0.0287 + -0.0091 + 515. (0.00007) RY*( 8) C 18 s( 9.37%)p 2.12( 19.89%)d 7.34( 68.77%) + f 0.21( 1.96%) + 516. (0.00004) RY*( 9) C 18 s( 43.10%)p 0.31( 13.43%)d 0.91( 39.33%) + f 0.10( 4.14%) + 517. (0.00004) RY*(10) C 18 s( 0.51%)p 8.20( 4.20%)d99.99( 88.80%) + f12.68( 6.49%) + 518. (0.00002) RY*(11) C 18 s( 11.43%)p 0.77( 8.81%)d 6.57( 75.08%) + f 0.41( 4.68%) + 519. (0.00002) RY*(12) C 18 s( 7.73%)p 7.32( 56.53%)d 2.23( 17.20%) + f 2.40( 18.55%) + 520. (0.00001) RY*(13) C 18 s( 20.45%)p 0.34( 6.90%)d 3.53( 72.15%) + f 0.02( 0.50%) + 521. (0.00000) RY*(14) C 18 s( 1.27%)p 6.80( 8.63%)d70.99( 90.01%) + f 0.07( 0.09%) + 522. (0.00000) RY*(15) C 18 s( 0.31%)p 6.41( 2.01%)d99.99( 97.49%) + f 0.57( 0.18%) + 523. (0.00001) RY*(16) C 18 s( 7.98%)p10.82( 86.31%)d 0.66( 5.27%) + f 0.06( 0.44%) + 524. (0.00000) RY*(17) C 18 s( 93.98%)p 0.02( 2.16%)d 0.03( 3.11%) + f 0.01( 0.74%) + 525. (0.00000) RY*(18) C 18 s( 1.08%)p68.26( 73.67%)d23.27( 25.12%) + f 0.12( 0.13%) + 526. (0.00000) RY*(19) C 18 s( 2.45%)p 0.59( 1.46%)d39.13( 96.00%) + f 0.04( 0.09%) + 527. (0.00000) RY*(20) C 18 s( 0.96%)p 0.59( 0.56%)d 2.21( 2.12%) + f99.99( 96.36%) + 528. (0.00000) RY*(21) C 18 s( 0.67%)p 7.92( 5.33%)d 5.66( 3.81%) + f99.99( 90.19%) + 529. (0.00000) RY*(22) C 18 s( 0.25%)p 2.58( 0.63%)d 3.30( 0.81%) + f99.99( 98.31%) + 530. (0.00000) RY*(23) C 18 s( 0.83%)p 0.29( 0.24%)d 2.45( 2.03%) + f99.99( 96.89%) + 531. (0.00000) RY*(24) C 18 s( 0.17%)p 0.98( 0.17%)d15.17( 2.57%) + f99.99( 97.10%) + 532. (0.00000) RY*(25) C 18 s( 0.58%)p16.32( 9.44%)d12.14( 7.02%) + f99.99( 82.96%) + 533. (0.00000) RY*(26) C 18 s( 0.32%)p10.63( 3.42%)d 7.08( 2.27%) + f99.99( 93.99%) + 534. (0.00255) RY*( 1) C 19 s( 0.42%)p99.99( 87.45%)d28.29( 11.75%) + f 0.92( 0.38%) + -0.0000 0.0021 0.0589 0.0257 -0.0042 + -0.0008 -0.5652 -0.0673 0.0188 0.6409 + 0.0845 -0.0131 -0.3619 -0.0331 0.0845 + -0.2108 -0.0441 0.1309 0.0649 -0.1077 + -0.0487 -0.1501 0.0783 -0.0072 -0.0263 + -0.0304 0.0157 -0.0020 -0.0167 0.0132 + -0.0386 + 535. (0.00129) RY*( 2) C 19 s( 0.23%)p99.99( 97.35%)d10.29( 2.35%) + f 0.29( 0.07%) + 0.0000 -0.0070 0.0473 -0.0011 -0.0000 + 0.0365 -0.7571 -0.1529 -0.0021 -0.6082 + -0.0137 -0.0118 0.0446 0.0574 -0.0107 + 0.0673 -0.0233 -0.0174 -0.0507 0.0378 + -0.0526 0.0965 0.0417 -0.0150 -0.0052 + 0.0075 -0.0025 -0.0067 0.0169 0.0130 + -0.0093 + 536. (0.00104) RY*( 3) C 19 s( 2.81%)p33.03( 92.90%)d 1.51( 4.26%) + f 0.01( 0.02%) + 0.0000 -0.0027 0.1675 0.0021 0.0068 + 0.0158 -0.1971 -0.0578 0.0093 0.3231 + -0.0619 0.0164 0.8765 -0.0988 0.0474 + 0.0078 0.0598 -0.0371 0.0772 0.0192 + -0.0760 0.0225 -0.1490 0.0231 -0.0083 + -0.0036 -0.0019 0.0023 -0.0004 0.0097 + -0.0077 + 537. (0.00042) RY*( 4) C 19 s( 29.13%)p 0.26( 7.49%)d 2.11( 61.59%) + f 0.06( 1.79%) + -0.0000 -0.0005 0.5389 0.0294 -0.0062 + -0.0170 0.1760 -0.1315 -0.0128 -0.0983 + 0.1141 0.0076 -0.0286 -0.0513 0.3801 + -0.3870 -0.1848 0.1835 -0.1589 0.1916 + -0.2823 0.2985 0.1302 -0.0785 0.0100 + -0.0636 0.0235 0.0424 -0.0866 -0.0293 + -0.0554 + 538. (0.00029) RY*( 5) C 19 s( 54.98%)p 0.07( 4.06%)d 0.73( 40.13%) + f 0.02( 0.84%) + 0.0000 -0.0047 0.7238 -0.1591 0.0217 + 0.0233 -0.0206 0.0305 0.0006 0.0886 + 0.0549 -0.0010 -0.1665 -0.0074 -0.3219 + 0.3100 0.2393 -0.2090 -0.1548 0.1078 + 0.2314 -0.0272 -0.0965 0.0373 -0.0122 + 0.0183 -0.0031 -0.0135 0.0681 0.0285 + 0.0481 + 539. (0.00019) RY*( 6) C 19 s( 3.28%)p 1.75( 5.74%)d27.24( 89.47%) + f 0.46( 1.51%) + 0.0000 0.0054 0.1236 0.1320 0.0103 + 0.0167 0.0184 -0.0391 -0.0048 -0.1822 + -0.0422 0.0089 0.0342 -0.1377 0.3240 + -0.2124 0.3016 0.3185 0.2349 -0.0253 + 0.6322 -0.2747 -0.0775 -0.1234 -0.0150 + -0.0762 -0.0559 -0.0613 0.0440 0.0113 + -0.0093 + 540. (0.00017) RY*( 7) C 19 s( 2.66%)p 2.41( 6.42%)d33.19( 88.45%) + f 0.93( 2.47%) + 0.0000 0.0034 0.1607 0.0284 0.0014 + 0.0133 0.0343 -0.0514 -0.0090 -0.0711 + 0.1404 -0.0067 0.0815 0.1691 -0.3213 + -0.3047 -0.6508 -0.1167 0.2866 -0.1774 + 0.3196 -0.0370 -0.0490 0.1783 -0.0409 + 0.0698 0.0519 -0.0377 -0.0409 0.1105 + 0.0119 + 541. (0.00015) RY*( 8) C 19 s( 2.35%)p 3.40( 7.98%)d36.16( 84.86%) + f 2.05( 4.81%) + -0.0000 -0.0012 -0.0995 0.1164 0.0046 + -0.0033 -0.0239 0.0011 -0.0002 0.0448 + 0.0635 0.0007 0.1266 0.2391 0.1028 + -0.3055 0.1303 -0.5291 -0.3856 0.1293 + 0.2408 -0.1802 0.4326 -0.0696 -0.0600 + -0.0141 0.1415 0.1253 -0.0098 -0.0190 + 0.0901 + 542. (0.00004) RY*( 9) C 19 s( 1.25%)p 1.48( 1.85%)d69.62( 86.79%) + f 8.11( 10.11%) + 543. (0.00004) RY*(10) C 19 s( 69.30%)p 0.04( 2.63%)d 0.37( 25.44%) + f 0.04( 2.63%) + 544. (0.00003) RY*(11) C 19 s( 6.94%)p 5.99( 41.56%)d 2.36( 16.34%) + f 5.07( 35.16%) + 545. (0.00000) RY*(12) C 19 s( 1.19%)p70.52( 83.88%)d11.73( 13.95%) + f 0.83( 0.99%) + 546. (0.00001) RY*(13) C 19 s( 0.88%)p99.99( 92.48%)d 6.19( 5.48%) + f 1.31( 1.16%) + 547. (0.00001) RY*(14) C 19 s( 6.82%)p 1.90( 12.94%)d11.54( 78.74%) + f 0.22( 1.50%) + 548. (0.00000) RY*(15) C 19 s( 0.97%)p 1.84( 1.78%)d99.99( 97.09%) + f 0.16( 0.15%) + 549. (0.00000) RY*(16) C 19 s( 96.24%)p 0.02( 2.14%)d 0.00( 0.09%) + f 0.02( 1.53%) + 550. (0.00001) RY*(17) C 19 s( 3.48%)p 3.18( 11.05%)d24.30( 84.50%) + f 0.28( 0.97%) + 551. (0.00001) RY*(18) C 19 s( 15.48%)p 0.20( 3.16%)d 5.25( 81.23%) + f 0.01( 0.13%) + 552. (0.00000) RY*(19) C 19 s( 0.06%)p 9.62( 0.58%)d99.99( 99.33%) + f 0.43( 0.03%) + 553. (0.00000) RY*(20) C 19 s( 0.60%)p 0.77( 0.46%)d 4.23( 2.54%) + f99.99( 96.40%) + 554. (0.00000) RY*(21) C 19 s( 0.29%)p33.34( 9.74%)d14.28( 4.17%) + f99.99( 85.79%) + 555. (0.00000) RY*(22) C 19 s( 0.14%)p 1.34( 0.18%)d23.21( 3.18%) + f99.99( 96.50%) + 556. (0.00000) RY*(23) C 19 s( 0.08%)p 0.82( 0.07%)d35.98( 3.03%) + f99.99( 96.82%) + 557. (0.00000) RY*(24) C 19 s( 0.03%)p99.99( 3.44%)d56.14( 1.74%) + f99.99( 94.79%) + 558. (0.00001) RY*(25) C 19 s( 0.31%)p66.90( 20.49%)d36.33( 11.13%) + f99.99( 68.07%) + 559. (0.00000) RY*(26) C 19 s( 0.13%)p19.49( 2.58%)d15.05( 1.99%) + f99.99( 95.30%) + 560. (0.00090) RY*( 1) H 20 s( 99.57%)p 0.00( 0.43%) + 0.0023 0.9974 -0.0316 -0.0432 -0.0483 + -0.0086 + 561. (0.00013) RY*( 2) H 20 s( 59.54%)p 0.68( 40.46%) + -0.0000 0.0365 0.7708 0.2212 -0.0545 + 0.5939 + 562. (0.00006) RY*( 3) H 20 s( 0.42%)p99.99( 99.58%) + 563. (0.00007) RY*( 4) H 20 s( 40.43%)p 1.47( 59.57%) + 564. (0.00001) RY*( 5) H 20 s( 0.06%)p99.99( 99.94%) + 565. (0.00026) RY*( 1) H 21 s( 98.50%)p 0.02( 1.50%) + -0.0021 0.9917 -0.0392 -0.0415 -0.1136 + -0.0193 + 566. (0.00009) RY*( 2) H 21 s( 97.81%)p 0.02( 2.19%) + 567. (0.00004) RY*( 3) H 21 s( 1.46%)p67.28( 98.54%) + 568. (0.00005) RY*( 4) H 21 s( 0.16%)p99.99( 99.84%) + 569. (0.00001) RY*( 5) H 21 s( 2.12%)p46.07( 97.88%) + 570. (0.00017) RY*( 1) H 22 s( 98.35%)p 0.02( 1.65%) + -0.0020 0.9917 0.0055 -0.1169 -0.0507 + 0.0173 + 571. (0.00009) RY*( 2) H 22 s( 99.92%)p 0.00( 0.08%) + 572. (0.00007) RY*( 3) H 22 s( 0.02%)p99.99( 99.98%) + 573. (0.00004) RY*( 4) H 22 s( 0.02%)p99.99( 99.98%) + 574. (0.00001) RY*( 5) H 22 s( 1.74%)p56.54( 98.26%) + 575. (0.00017) RY*( 1) H 23 s( 98.55%)p 0.01( 1.45%) + 0.0022 0.9926 -0.0179 0.1158 -0.0271 + -0.0178 + 576. (0.00010) RY*( 2) H 23 s( 99.56%)p 0.00( 0.44%) + 577. (0.00004) RY*( 3) H 23 s( 0.18%)p99.99( 99.82%) + 578. (0.00005) RY*( 4) H 23 s( 0.07%)p99.99( 99.93%) + 579. (0.00001) RY*( 5) H 23 s( 1.68%)p58.41( 98.32%) + 580. (0.00031) RY*( 1) H 24 s( 98.47%)p 0.02( 1.53%) + 0.0003 0.9923 0.0050 0.0215 -0.1169 + 0.0341 + 581. (0.00009) RY*( 2) H 24 s( 96.24%)p 0.04( 3.76%) + 582. (0.00009) RY*( 3) H 24 s( 0.94%)p99.99( 99.06%) + 583. (0.00006) RY*( 4) H 24 s( 0.46%)p99.99( 99.54%) + 584. (0.00001) RY*( 5) H 24 s( 3.95%)p24.31( 96.05%) + 585. (0.00082) RY*( 1) H 25 s( 99.72%)p 0.00( 0.28%) + -0.0025 0.9981 0.0308 -0.0392 0.0340 + -0.0108 + 586. (0.00012) RY*( 2) H 25 s( 49.94%)p 1.00( 50.06%) + -0.0008 -0.0268 0.7062 -0.1930 -0.2738 + -0.6232 + 587. (0.00006) RY*( 3) H 25 s( 0.72%)p99.99( 99.28%) + 588. (0.00007) RY*( 4) H 25 s( 48.87%)p 1.05( 51.13%) + 589. (0.00001) RY*( 5) H 25 s( 0.78%)p99.99( 99.22%) + 590. (0.00052) RY*( 1) H 26 s( 99.94%)p 0.00( 0.06%) + 0.0017 0.9995 -0.0171 -0.0203 -0.0048 + -0.0132 + 591. (0.00011) RY*( 2) H 26 s( 78.39%)p 0.28( 21.61%) + -0.0011 0.0168 0.8852 0.3170 -0.0851 + -0.3292 + 592. (0.00006) RY*( 3) H 26 s( 6.57%)p14.23( 93.43%) + 593. (0.00006) RY*( 4) H 26 s( 14.56%)p 5.87( 85.44%) + 594. (0.00000) RY*( 5) H 26 s( 0.58%)p99.99( 99.42%) + 595. (0.00053) RY*( 1) H 27 s( 99.54%)p 0.00( 0.46%) + 0.0021 0.9977 -0.0044 0.0663 -0.0085 + 0.0129 + 596. (0.00010) RY*( 2) H 27 s( 79.29%)p 0.26( 20.71%) + -0.0004 0.0269 0.8901 -0.2881 -0.0719 + -0.3448 + 597. (0.00006) RY*( 3) H 27 s( 9.23%)p 9.83( 90.77%) + 598. (0.00007) RY*( 4) H 27 s( 11.80%)p 7.47( 88.20%) + 599. (0.00001) RY*( 5) H 27 s( 0.16%)p99.99( 99.84%) + 600. (0.00018) RY*( 1) H 28 s( 97.22%)p 0.03( 2.78%) + -0.0023 0.9860 0.0078 0.1628 0.0334 + 0.0133 + 601. (0.00009) RY*( 2) H 28 s( 99.35%)p 0.01( 0.65%) + 602. (0.00005) RY*( 3) H 28 s( 0.01%)p 1.00( 99.99%) + 603. (0.00004) RY*( 4) H 28 s( 1.22%)p81.22( 98.78%) + 604. (0.00001) RY*( 5) H 28 s( 2.26%)p43.34( 97.74%) + 605. (0.00019) RY*( 1) H 29 s( 98.35%)p 0.02( 1.65%) + -0.0024 0.9917 0.0020 0.1260 -0.0249 + 0.0004 + 606. (0.00009) RY*( 2) H 29 s( 99.90%)p 0.00( 0.10%) + 607. (0.00006) RY*( 3) H 29 s( 0.00%)p 1.00(100.00%) + 608. (0.00004) RY*( 4) H 29 s( 0.00%)p 1.00(100.00%) + 609. (0.00001) RY*( 5) H 29 s( 1.80%)p54.45( 98.20%) + 610. (0.00019) RY*( 1) H 30 s( 97.18%)p 0.03( 2.82%) + -0.0023 0.9858 0.0078 0.1421 -0.0891 + -0.0088 + 611. (0.00009) RY*( 2) H 30 s( 99.33%)p 0.01( 0.67%) + 612. (0.00005) RY*( 3) H 30 s( 0.00%)p 1.00(100.00%) + 613. (0.00004) RY*( 4) H 30 s( 1.28%)p77.08( 98.72%) + 614. (0.00001) RY*( 5) H 30 s( 2.26%)p43.21( 97.74%) + 615. (0.00045) RY*( 1) H 31 s( 99.66%)p 0.00( 0.34%) + 0.0018 0.9983 -0.0038 0.0410 -0.0214 + 0.0357 + 616. (0.00011) RY*( 2) H 31 s( 76.24%)p 0.31( 23.76%) + -0.0003 0.0045 0.8732 -0.2599 0.1789 + 0.3715 + 617. (0.00006) RY*( 3) H 31 s( 10.70%)p 8.35( 89.30%) + 618. (0.00006) RY*( 4) H 31 s( 13.30%)p 6.52( 86.70%) + 619. (0.00001) RY*( 5) H 31 s( 0.13%)p99.99( 99.87%) + 620. (0.00025) RY*( 1) H 32 s( 99.23%)p 0.01( 0.77%) + -0.0002 0.9961 -0.0037 0.0219 -0.0597 + 0.0604 + 621. (0.00009) RY*( 2) H 32 s( 70.83%)p 0.41( 29.17%) + 622. (0.00006) RY*( 3) H 32 s( 2.01%)p48.72( 97.99%) + 623. (0.00006) RY*( 4) H 32 s( 24.59%)p 3.07( 75.41%) + 624. (0.00000) RY*( 5) H 32 s( 3.39%)p28.53( 96.61%) + 625. (0.00027) RY*( 1) H 33 s( 98.46%)p 0.02( 1.54%) + -0.0003 0.9920 -0.0244 0.0672 -0.0865 + -0.0586 + 626. (0.00009) RY*( 2) H 33 s( 93.80%)p 0.07( 6.20%) + 627. (0.00009) RY*( 3) H 33 s( 0.78%)p99.99( 99.22%) + 628. (0.00005) RY*( 4) H 33 s( 3.80%)p25.30( 96.20%) + 629. (0.00000) RY*( 5) H 33 s( 3.22%)p30.09( 96.78%) + 630. (0.00836) BD*( 1) C 1 - C 2 + ( 53.16%) 0.7291* C 1 s( 40.08%)p 1.49( 59.85%)d 0.00( 0.05%) + f 0.00( 0.02%) + -0.0001 0.6330 0.0090 -0.0003 -0.0000 + 0.6533 -0.0181 -0.0058 0.4117 -0.0083 + 0.0012 -0.0427 -0.0024 0.0030 0.0183 + -0.0016 -0.0015 0.0009 -0.0028 -0.0028 + 0.0027 -0.0040 -0.0111 0.0014 0.0006 + -0.0045 -0.0038 -0.0007 -0.0001 0.0044 + 0.0102 + ( 46.84%) -0.6844* C 2 s( 33.26%)p 2.00( 66.65%)d 0.00( 0.09%) + f 0.00( 0.01%) + -0.0000 0.5766 0.0087 0.0004 0.0003 + -0.7354 -0.0084 0.0127 -0.3540 0.0092 + 0.0026 0.0084 0.0016 -0.0003 0.0121 + 0.0104 0.0016 -0.0015 -0.0012 0.0000 + 0.0207 0.0042 -0.0108 -0.0066 0.0002 + 0.0052 0.0021 0.0011 -0.0012 -0.0030 + -0.0047 + 631. (0.00825) BD*( 1) C 1 - C 8 + ( 53.22%) 0.7295* C 1 s( 40.31%)p 1.48( 59.63%)d 0.00( 0.05%) + f 0.00( 0.01%) + -0.0001 0.6348 0.0093 -0.0004 -0.0001 + -0.7440 0.0208 0.0054 0.2056 -0.0030 + 0.0026 0.0002 0.0034 -0.0033 -0.0137 + -0.0007 0.0003 0.0000 0.0008 0.0025 + 0.0124 -0.0045 -0.0114 0.0010 0.0005 + 0.0053 -0.0022 0.0002 -0.0001 -0.0102 + 0.0031 + ( 46.78%) -0.6840* C 8 s( 33.62%)p 1.97( 66.29%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0000 0.5798 0.0093 0.0004 0.0003 + 0.8039 0.0052 -0.0117 -0.1254 0.0111 + -0.0016 0.0242 -0.0029 0.0003 0.0009 + -0.0062 0.0019 -0.0003 0.0024 -0.0009 + 0.0237 0.0087 -0.0108 -0.0062 -0.0005 + -0.0055 0.0003 0.0000 -0.0020 0.0056 + -0.0007 + 632. (0.02409) BD*( 1) C 2 - C 3 + ( 49.57%) 0.7040* C 2 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5697 0.0053 -0.0005 0.0000 + -0.0769 -0.0110 -0.0021 -0.7736 0.0039 + -0.0058 -0.2651 0.0056 -0.0031 -0.0017 + -0.0029 -0.0005 -0.0010 -0.0088 -0.0068 + 0.0103 0.0116 0.0060 0.0041 0.0024 + 0.0006 0.0022 0.0033 -0.0006 0.0021 + 0.0033 + ( 50.43%) -0.7102* C 3 s( 34.52%)p 1.89( 65.28%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0000 -0.5875 0.0055 0.0008 0.0003 + 0.1014 0.0169 0.0005 0.7524 0.0152 + -0.0096 0.2753 0.0018 -0.0049 -0.0030 + -0.0017 0.0002 -0.0019 -0.0248 -0.0028 + 0.0294 0.0064 0.0149 0.0008 -0.0070 + 0.0000 -0.0038 -0.0076 0.0010 -0.0041 + -0.0079 + 633. (0.24374) BD*( 2) C 2 - C 3 + ( 60.13%) 0.7755* C 2 s( 0.02%)p99.99( 99.93%)d 1.03( 0.02%) + f 1.28( 0.03%) + -0.0000 0.0141 0.0037 -0.0002 0.0001 + 0.1872 0.0032 -0.0003 -0.3441 -0.0006 + -0.0019 0.9196 -0.0036 0.0076 0.0010 + 0.0000 0.0025 0.0046 0.0056 0.0087 + 0.0026 0.0059 0.0026 0.0059 -0.0100 + -0.0054 0.0085 0.0047 0.0063 0.0029 + -0.0004 + ( 39.87%) -0.6314* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0001 0.0022 0.0042 -0.0001 0.0001 + 0.2047 -0.0061 0.0039 -0.3587 0.0049 + -0.0074 0.9100 -0.0172 0.0162 -0.0050 + -0.0018 0.0058 0.0025 -0.0043 -0.0046 + -0.0031 -0.0007 -0.0091 -0.0041 -0.0083 + -0.0054 0.0133 0.0004 0.0045 0.0004 + 0.0014 + 634. (0.01557) BD*( 1) C 2 - C 7 + ( 48.92%) 0.6994* C 2 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.06%) + f 0.00( 0.00%) + 0.0002 -0.5847 0.0008 0.0017 0.0001 + -0.6459 -0.0093 -0.0039 0.3958 -0.0128 + 0.0020 0.2885 -0.0045 0.0018 0.0167 + 0.0064 0.0098 0.0054 -0.0041 -0.0032 + -0.0095 -0.0034 0.0044 0.0042 -0.0038 + 0.0015 -0.0012 0.0017 -0.0028 -0.0010 + 0.0035 + ( 51.08%) -0.7147* C 7 s( 34.74%)p 1.87( 65.08%)d 0.00( 0.16%) + f 0.00( 0.02%) + -0.0000 -0.5894 0.0035 0.0041 0.0003 + 0.6646 0.0272 -0.0101 -0.3579 0.0055 + 0.0074 -0.2830 -0.0040 0.0052 0.0254 + 0.0050 0.0200 0.0028 -0.0146 -0.0002 + -0.0110 -0.0036 0.0149 0.0001 0.0071 + -0.0027 0.0024 -0.0033 0.0068 0.0012 + -0.0077 + 635. (0.00698) BD*( 1) C 3 - C 4 + ( 49.75%) 0.7054* C 3 s( 36.26%)p 1.75( 63.60%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.6019 -0.0179 -0.0041 0.0001 + -0.7016 -0.0089 0.0019 -0.3777 -0.0293 + -0.0036 0.0104 -0.0078 -0.0029 -0.0154 + -0.0080 0.0066 -0.0024 0.0025 0.0012 + -0.0260 -0.0014 0.0159 0.0022 0.0015 + 0.0053 0.0040 0.0014 -0.0004 0.0010 + -0.0063 + ( 50.25%) -0.7088* C 4 s( 36.11%)p 1.77( 63.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.6008 -0.0067 -0.0033 0.0002 + 0.7177 0.0322 -0.0048 0.3461 -0.0094 + -0.0041 -0.0368 -0.0109 -0.0004 -0.0278 + -0.0035 -0.0001 0.0014 -0.0036 0.0019 + -0.0092 -0.0069 0.0200 0.0025 0.0011 + -0.0070 -0.0034 -0.0020 0.0001 0.0025 + 0.0073 + 636. (0.00646) BD*( 1) C 3 - H 20 + ( 39.18%) 0.6259* C 3 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5398 -0.0108 -0.0038 0.0003 + -0.6733 0.0090 0.0102 0.3993 -0.0024 + -0.0055 0.3076 -0.0018 -0.0050 -0.0183 + -0.0053 -0.0127 -0.0032 0.0067 0.0010 + 0.0100 0.0021 -0.0065 -0.0000 -0.0055 + 0.0030 -0.0010 0.0025 -0.0056 -0.0009 + 0.0043 + ( 60.82%) -0.7799* H 20 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0022 0.0010 0.0138 -0.0086 + -0.0070 + 637. (0.00756) BD*( 1) C 4 - C 5 + ( 50.12%) 0.7079* C 4 s( 35.53%)p 1.81( 64.31%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5960 0.0076 0.0000 0.0000 + 0.6564 0.0315 -0.0052 -0.3606 0.0100 + 0.0021 -0.2849 -0.0030 0.0017 -0.0273 + -0.0022 -0.0166 -0.0032 0.0156 -0.0007 + 0.0024 0.0063 -0.0103 -0.0017 0.0057 + -0.0041 0.0007 -0.0038 0.0057 0.0018 + -0.0051 + ( 49.88%) -0.7063* C 5 s( 35.58%)p 1.81( 64.30%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.5965 0.0055 0.0006 -0.0001 + -0.6279 -0.0048 0.0054 0.4060 0.0339 + -0.0030 0.2872 0.0137 -0.0024 -0.0148 + -0.0085 -0.0160 -0.0040 0.0077 0.0023 + 0.0178 0.0014 -0.0133 -0.0005 -0.0047 + 0.0023 -0.0008 0.0018 -0.0061 0.0019 + 0.0049 + 638. (0.20233) BD*( 2) C 4 - C 5 + ( 59.80%) 0.7733* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0001 -0.0021 -0.0002 0.0002 0.0000 + 0.2105 -0.0017 0.0035 -0.3431 0.0045 + -0.0058 0.9148 -0.0115 0.0156 -0.0038 + -0.0045 0.0035 0.0062 -0.0075 -0.0062 + -0.0023 -0.0016 -0.0077 -0.0078 -0.0094 + -0.0069 0.0102 0.0033 0.0046 0.0014 + -0.0005 + ( 40.20%) -0.6341* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.02%) + 0.0000 0.0009 -0.0000 0.0001 0.0000 + 0.2010 -0.0052 0.0040 -0.3399 0.0091 + -0.0065 0.9180 -0.0233 0.0177 0.0021 + 0.0034 -0.0062 -0.0088 -0.0016 -0.0008 + -0.0020 -0.0020 0.0012 0.0037 -0.0080 + -0.0063 0.0110 0.0013 0.0029 0.0000 + 0.0002 + 639. (0.00729) BD*( 1) C 4 - H 21 + ( 39.71%) 0.6302* C 4 s( 28.31%)p 2.53( 71.60%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5319 0.0111 0.0033 -0.0003 + -0.0760 0.0021 0.0016 -0.7940 0.0186 + 0.0069 -0.2815 0.0064 0.0026 0.0014 + -0.0032 -0.0053 -0.0001 -0.0090 -0.0049 + 0.0241 0.0055 -0.0023 0.0045 0.0086 + 0.0030 0.0066 0.0069 0.0014 0.0026 + 0.0005 + ( 60.29%) -0.7764* H 21 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0006 -0.0008 0.0013 0.0220 + 0.0081 + 640. (0.00759) BD*( 1) C 5 - C 6 + ( 49.84%) 0.7060* C 5 s( 35.60%)p 1.81( 64.27%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5966 -0.0056 -0.0012 0.0002 + 0.0454 -0.0240 -0.0009 0.7528 0.0235 + -0.0057 0.2694 0.0139 -0.0019 -0.0130 + 0.0016 -0.0029 -0.0006 -0.0163 -0.0043 + 0.0215 0.0081 0.0144 0.0006 -0.0046 + -0.0006 -0.0027 -0.0064 -0.0005 0.0006 + -0.0058 + ( 50.16%) -0.7082* C 6 s( 35.50%)p 1.81( 64.35%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5958 -0.0072 -0.0011 -0.0001 + -0.0971 -0.0270 0.0008 -0.7529 -0.0203 + 0.0056 -0.2569 -0.0015 0.0019 0.0061 + -0.0053 0.0036 -0.0025 -0.0209 -0.0038 + 0.0238 0.0078 0.0121 0.0027 0.0053 + 0.0013 0.0043 0.0055 -0.0016 0.0044 + 0.0046 + 641. (0.00619) BD*( 1) C 5 - H 22 + ( 39.30%) 0.6269* C 5 s( 28.77%)p 2.47( 71.14%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5363 0.0112 0.0024 -0.0002 + -0.7490 0.0155 0.0078 -0.3867 0.0080 + 0.0039 0.0213 -0.0005 -0.0002 -0.0189 + -0.0063 -0.0046 0.0008 0.0097 -0.0003 + -0.0135 -0.0047 0.0017 0.0052 -0.0006 + 0.0087 0.0048 0.0051 -0.0029 -0.0003 + -0.0039 + ( 60.70%) -0.7791* H 22 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0010 -0.0010 0.0207 0.0105 + -0.0005 + 642. (0.00727) BD*( 1) C 6 - C 7 + ( 50.29%) 0.7091* C 6 s( 36.00%)p 1.77( 63.86%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5999 0.0064 0.0018 -0.0004 + -0.6965 -0.0111 0.0064 -0.3897 -0.0316 + 0.0022 0.0189 -0.0096 -0.0004 0.0186 + 0.0082 -0.0059 0.0007 0.0010 -0.0007 + 0.0219 0.0036 -0.0198 -0.0040 0.0000 + 0.0059 0.0038 0.0007 -0.0007 0.0010 + -0.0077 + ( 49.71%) -0.7051* C 7 s( 36.41%)p 1.74( 63.46%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.6033 0.0135 0.0029 -0.0001 + 0.7149 0.0320 -0.0013 0.3492 -0.0095 + -0.0031 -0.0146 -0.0108 -0.0011 0.0284 + 0.0037 0.0033 -0.0008 0.0030 -0.0032 + 0.0046 0.0082 -0.0170 -0.0012 0.0010 + -0.0057 -0.0023 -0.0013 -0.0001 0.0027 + 0.0061 + 643. (0.16342) BD*( 2) C 6 - C 7 + ( 57.91%) 0.7610* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + -0.0000 -0.0045 0.0012 -0.0010 0.0001 + 0.2093 -0.0041 0.0039 -0.3365 0.0053 + -0.0065 0.9174 -0.0161 0.0176 0.0043 + 0.0035 -0.0124 -0.0103 -0.0005 -0.0035 + -0.0036 -0.0034 0.0052 0.0023 -0.0097 + -0.0057 0.0113 0.0015 0.0052 0.0013 + 0.0010 + ( 42.09%) -0.6487* C 7 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0081 0.0023 -0.0006 0.0001 + 0.1955 -0.0071 0.0031 -0.3480 0.0071 + -0.0063 0.9161 -0.0194 0.0173 0.0018 + -0.0015 0.0052 0.0053 0.0091 0.0051 + 0.0053 0.0030 0.0049 0.0018 -0.0088 + -0.0075 0.0105 0.0032 0.0029 0.0003 + -0.0011 + 644. (0.00679) BD*( 1) C 6 - H 23 + ( 39.65%) 0.6297* C 6 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5332 0.0106 0.0029 -0.0004 + -0.6774 0.0158 0.0062 0.4060 -0.0092 + -0.0032 0.3009 -0.0070 -0.0025 0.0229 + 0.0058 0.0101 0.0047 -0.0012 -0.0032 + -0.0086 -0.0035 -0.0026 0.0037 -0.0090 + 0.0059 -0.0016 0.0009 -0.0069 -0.0015 + 0.0008 + ( 60.35%) -0.7769* H 23 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0004 -0.0011 0.0186 -0.0115 + -0.0084 + 645. (0.00642) BD*( 1) C 7 - H 24 + ( 39.13%) 0.6255* C 7 s( 28.79%)p 2.47( 71.12%)d 0.00( 0.06%) + f 0.00( 0.02%) + -0.0004 0.5365 -0.0092 0.0004 0.0003 + -0.0712 0.0020 -0.0003 -0.7918 0.0148 + 0.0041 -0.2809 0.0056 0.0007 0.0049 + 0.0002 0.0068 0.0002 0.0055 0.0060 + -0.0205 -0.0086 0.0023 -0.0034 0.0084 + 0.0022 0.0061 0.0064 0.0019 0.0020 + 0.0007 + ( 60.87%) -0.7802* H 24 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0020 0.0006 0.0028 0.0220 + 0.0076 + 646. (0.02472) BD*( 1) C 8 - C 9 + ( 49.65%) 0.7046* C 8 s( 32.26%)p 2.10( 67.69%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5680 0.0059 -0.0003 -0.0000 + 0.2913 0.0095 0.0010 -0.6906 0.0069 + -0.0040 0.3389 -0.0061 0.0031 0.0088 + 0.0075 -0.0046 -0.0034 0.0096 0.0076 + 0.0053 0.0079 0.0051 0.0022 -0.0034 + -0.0006 0.0010 -0.0026 -0.0028 -0.0034 + -0.0004 + ( 50.35%) -0.7096* C 9 s( 34.42%)p 1.90( 65.37%)d 0.01( 0.19%) + f 0.00( 0.02%) + -0.0000 -0.5867 0.0040 0.0009 0.0002 + -0.3124 -0.0180 0.0028 0.6577 0.0088 + -0.0084 -0.3507 -0.0027 0.0050 0.0169 + 0.0031 -0.0094 -0.0018 0.0280 0.0003 + 0.0261 -0.0003 0.0066 0.0008 0.0074 + 0.0013 -0.0008 0.0066 0.0066 0.0068 + -0.0010 + 647. (0.25041) BD*( 2) C 8 - C 9 + ( 60.37%) 0.7770* C 8 s( 0.02%)p99.99( 99.93%)d 1.03( 0.02%) + f 1.33( 0.03%) + -0.0000 -0.0138 -0.0037 -0.0001 -0.0001 + 0.0563 0.0026 -0.0007 0.4678 0.0014 + 0.0029 0.8816 -0.0038 0.0085 -0.0011 + -0.0037 -0.0038 -0.0060 0.0037 0.0052 + -0.0038 -0.0049 -0.0037 -0.0071 -0.0080 + -0.0012 -0.0100 0.0091 -0.0025 0.0019 + 0.0038 + ( 39.63%) -0.6295* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0028 -0.0042 -0.0000 -0.0001 + 0.0722 -0.0037 0.0014 0.4933 -0.0082 + 0.0098 0.8661 -0.0164 0.0156 -0.0021 + -0.0018 -0.0037 -0.0015 -0.0039 -0.0037 + 0.0065 0.0011 0.0097 0.0042 -0.0045 + -0.0002 -0.0153 0.0053 -0.0027 0.0015 + -0.0002 + 648. (0.01584) BD*( 1) C 8 - C 19 + ( 48.98%) 0.6998* C 8 s( 34.03%)p 1.94( 65.91%)d 0.00( 0.06%) + f 0.00( 0.00%) + 0.0002 -0.5834 0.0011 0.0014 0.0001 + 0.5143 0.0127 0.0014 0.5363 -0.0098 + 0.0028 -0.3265 0.0060 -0.0018 -0.0178 + -0.0070 0.0097 0.0046 0.0065 0.0048 + -0.0002 0.0002 0.0039 0.0033 0.0041 + -0.0006 -0.0009 0.0001 -0.0033 -0.0016 + 0.0031 + ( 51.02%) -0.7143* C 19 s( 34.63%)p 1.88( 65.18%)d 0.00( 0.17%) + f 0.00( 0.02%) + -0.0000 -0.5885 0.0032 0.0032 0.0003 + -0.5457 -0.0265 0.0083 -0.5011 -0.0018 + 0.0086 0.3193 0.0028 -0.0052 -0.0274 + -0.0047 0.0168 0.0028 0.0218 -0.0001 + 0.0049 -0.0018 0.0108 0.0004 -0.0077 + 0.0014 0.0015 -0.0005 0.0080 0.0040 + -0.0064 + 649. (0.00618) BD*( 1) C 9 - C 10 + ( 49.92%) 0.7065* C 9 s( 36.50%)p 1.74( 63.36%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.6039 -0.0169 -0.0037 0.0002 + 0.7798 0.0180 -0.0022 -0.1549 -0.0245 + -0.0043 0.0213 0.0110 0.0032 0.0002 + 0.0056 0.0051 -0.0031 -0.0005 -0.0014 + -0.0305 -0.0033 0.0170 0.0014 -0.0019 + -0.0060 0.0015 -0.0003 -0.0014 0.0049 + -0.0046 + ( 50.08%) -0.7077* C 10 s( 36.56%)p 1.73( 63.30%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6044 -0.0159 -0.0049 -0.0004 + -0.7844 -0.0239 0.0004 0.1293 -0.0171 + -0.0040 -0.0033 0.0102 0.0035 0.0206 + -0.0020 -0.0068 0.0025 0.0044 -0.0027 + -0.0207 -0.0078 0.0177 0.0019 -0.0012 + 0.0067 -0.0011 0.0007 0.0015 -0.0071 + 0.0022 + 650. (0.00659) BD*( 1) C 9 - H 25 + ( 39.13%) 0.6256* C 9 s( 29.02%)p 2.44( 70.90%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0004 -0.5385 0.0114 0.0032 -0.0002 + -0.5348 0.0074 0.0080 -0.5456 0.0053 + 0.0075 0.3537 -0.0023 -0.0058 -0.0206 + -0.0031 0.0127 0.0020 0.0112 0.0008 + 0.0005 0.0012 0.0048 -0.0007 -0.0057 + 0.0016 0.0004 -0.0011 0.0062 0.0021 + -0.0034 + ( 60.87%) -0.7802* H 25 s( 99.97%)p 0.00( 0.03%) + -0.9998 -0.0026 -0.0008 0.0109 0.0112 + -0.0078 + 651. (0.01155) BD*( 1) C 10 - C 11 + ( 51.02%) 0.7143* C 10 s( 35.16%)p 1.84( 64.63%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5930 -0.0012 -0.0016 -0.0004 + -0.5377 -0.0183 0.0064 -0.4887 -0.0019 + 0.0075 0.3432 0.0011 -0.0050 0.0304 + 0.0017 -0.0188 -0.0014 -0.0219 -0.0005 + -0.0041 0.0013 -0.0107 -0.0002 -0.0065 + 0.0020 0.0006 -0.0000 0.0082 0.0037 + -0.0058 + ( 48.98%) -0.6999* C 11 s( 33.71%)p 1.97( 66.25%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0001 0.5806 0.0005 -0.0006 0.0002 + 0.5181 0.0071 0.0027 0.5515 -0.0091 + 0.0015 -0.2996 0.0095 -0.0018 0.0082 + 0.0098 -0.0071 -0.0048 -0.0050 -0.0045 + 0.0027 -0.0001 -0.0064 -0.0020 0.0018 + -0.0004 -0.0009 -0.0001 -0.0034 -0.0019 + 0.0023 + 652. (0.21847) BD*( 2) C 10 - C 11 + ( 60.23%) 0.7761* C 10 s( 0.01%)p99.99( 99.91%)d 4.05( 0.05%) + f 3.24( 0.04%) + -0.0002 -0.0106 -0.0012 -0.0008 0.0000 + 0.0866 0.0012 0.0008 0.4974 -0.0031 + 0.0074 0.8625 -0.0013 0.0123 -0.0072 + 0.0001 -0.0063 -0.0001 -0.0070 -0.0051 + 0.0064 0.0034 0.0145 0.0057 -0.0058 + -0.0059 -0.0154 0.0072 0.0006 -0.0023 + 0.0023 + ( 39.77%) -0.6307* C 11 s( 0.01%)p99.99( 99.97%)d 1.16( 0.01%) + f 1.03( 0.01%) + -0.0000 -0.0103 -0.0005 -0.0004 -0.0000 + 0.0581 0.0024 0.0017 0.4423 0.0070 + 0.0003 0.8948 0.0023 0.0048 0.0037 + 0.0042 0.0050 0.0058 -0.0013 0.0026 + 0.0009 -0.0012 0.0001 -0.0047 -0.0043 + -0.0012 -0.0085 0.0038 -0.0015 0.0002 + 0.0004 + 653. (0.00777) BD*( 1) C 10 - H 26 + ( 39.70%) 0.6301* C 10 s( 28.18%)p 2.55( 71.74%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5307 0.0111 0.0035 -0.0001 + 0.2912 -0.0058 -0.0043 -0.7038 0.0098 + 0.0094 0.3702 -0.0033 -0.0060 0.0143 + 0.0020 -0.0073 -0.0018 0.0164 0.0026 + 0.0113 0.0044 0.0055 -0.0007 -0.0066 + -0.0014 0.0007 -0.0060 -0.0041 -0.0034 + 0.0006 + ( 60.30%) -0.7765* H 26 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0015 -0.0007 -0.0064 0.0144 + -0.0083 + 654. (0.01261) BD*( 1) C 11 - C 12 + ( 49.74%) 0.7053* C 11 s( 32.49%)p 2.08( 67.43%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0001 -0.5700 0.0043 -0.0005 0.0003 + 0.8070 0.0113 -0.0124 -0.1499 -0.0021 + 0.0024 0.0152 0.0002 -0.0003 0.0074 + 0.0042 -0.0019 -0.0003 -0.0059 0.0004 + -0.0186 -0.0114 0.0083 0.0065 -0.0003 + -0.0066 0.0012 -0.0003 -0.0017 0.0068 + -0.0042 + ( 50.26%) -0.7089* C 12 s( 32.08%)p 2.11( 67.84%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0001 -0.5664 0.0034 -0.0006 0.0002 + -0.8095 -0.0114 0.0130 0.1504 0.0021 + -0.0023 -0.0149 -0.0002 0.0002 0.0082 + 0.0026 -0.0004 -0.0005 0.0020 -0.0010 + -0.0217 -0.0067 0.0087 0.0058 0.0004 + 0.0077 -0.0015 -0.0008 -0.0009 -0.0063 + 0.0039 + 655. (0.01154) BD*( 1) C 11 - C 18 + ( 48.94%) 0.6996* C 11 s( 33.74%)p 1.96( 66.22%)d 0.00( 0.03%) + f 0.00( 0.00%) + 0.0001 -0.5809 -0.0014 0.0011 -0.0000 + -0.2756 -0.0096 -0.0027 0.6907 -0.0057 + 0.0023 -0.3301 0.0088 -0.0021 0.0080 + 0.0067 -0.0060 -0.0028 0.0067 0.0057 + 0.0060 0.0065 0.0039 0.0016 0.0018 + -0.0006 -0.0005 0.0022 0.0019 0.0027 + -0.0010 + ( 51.06%) -0.7146* C 18 s( 35.09%)p 1.84( 64.70%)d 0.01( 0.19%) + f 0.00( 0.02%) + -0.0001 -0.5924 0.0027 0.0032 0.0006 + 0.3122 0.0192 -0.0047 -0.6563 -0.0101 + 0.0108 0.3438 0.0028 -0.0057 0.0171 + 0.0044 -0.0083 -0.0025 0.0294 0.0020 + 0.0211 0.0025 0.0124 0.0000 -0.0076 + -0.0003 0.0012 -0.0059 -0.0056 -0.0074 + 0.0009 + 656. (0.01178) BD*( 1) C 12 - C 13 + ( 49.18%) 0.7013* C 12 s( 33.94%)p 1.95( 66.02%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5826 -0.0021 0.0007 -0.0001 + 0.5208 0.0069 0.0048 0.6179 -0.0106 + 0.0024 0.0835 -0.0055 0.0014 -0.0154 + -0.0071 -0.0041 -0.0002 -0.0014 -0.0018 + -0.0002 0.0011 0.0092 0.0029 -0.0007 + -0.0017 -0.0029 -0.0002 0.0016 -0.0032 + 0.0024 + ( 50.82%) -0.7129* C 13 s( 35.39%)p 1.82( 64.41%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5949 0.0027 0.0015 0.0005 + -0.5437 -0.0219 0.0058 -0.5779 -0.0027 + 0.0096 -0.1180 -0.0000 0.0017 -0.0324 + -0.0067 -0.0061 -0.0008 -0.0075 -0.0010 + 0.0066 0.0006 0.0239 0.0011 0.0029 + 0.0049 0.0063 0.0006 -0.0029 0.0065 + -0.0059 + 657. (0.18731) BD*( 2) C 12 - C 13 + ( 52.05%) 0.7214* C 12 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.02%) + f 0.00( 0.01%) + 0.0000 -0.0076 -0.0009 0.0002 -0.0000 + -0.0339 -0.0033 -0.0027 -0.1127 -0.0057 + 0.0009 0.9928 0.0007 0.0060 0.0014 + 0.0019 -0.0109 -0.0072 0.0001 -0.0078 + 0.0003 -0.0006 -0.0013 -0.0024 -0.0114 + 0.0012 0.0034 -0.0000 -0.0007 0.0004 + 0.0001 + ( 47.95%) -0.6925* C 13 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + -0.0000 -0.0061 -0.0012 -0.0003 0.0000 + -0.0441 -0.0004 -0.0007 -0.1534 0.0041 + -0.0033 0.9865 -0.0138 0.0183 -0.0027 + 0.0001 0.0036 0.0000 0.0133 0.0082 + 0.0025 0.0006 0.0048 0.0017 -0.0168 + 0.0029 0.0065 0.0011 0.0043 0.0009 + -0.0005 + 658. (0.01184) BD*( 1) C 12 - C 17 + ( 49.18%) 0.7013* C 12 s( 33.92%)p 1.95( 66.04%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5824 -0.0020 0.0006 -0.0001 + 0.2671 0.0100 0.0038 -0.7630 0.0076 + -0.0036 -0.0818 0.0059 -0.0015 0.0118 + 0.0047 0.0030 -0.0003 -0.0021 -0.0014 + 0.0101 0.0057 0.0094 0.0029 0.0008 + -0.0006 0.0033 0.0009 0.0009 -0.0036 + 0.0018 + ( 50.82%) -0.7129* C 17 s( 35.40%)p 1.82( 64.40%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5950 0.0027 0.0016 0.0005 + -0.3032 -0.0195 0.0022 0.7361 0.0102 + -0.0109 0.0978 -0.0006 -0.0019 0.0199 + 0.0046 0.0023 0.0006 -0.0079 -0.0010 + 0.0266 0.0049 0.0243 0.0012 -0.0024 + 0.0024 -0.0079 -0.0020 -0.0014 0.0084 + -0.0031 + 659. (0.00689) BD*( 1) C 13 - C 14 + ( 49.78%) 0.7056* C 13 s( 36.11%)p 1.77( 63.76%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6007 -0.0152 -0.0045 -0.0003 + 0.7876 0.0230 -0.0002 -0.1268 0.0202 + 0.0045 0.0117 0.0028 0.0015 0.0226 + -0.0010 0.0013 -0.0009 -0.0005 0.0009 + -0.0182 -0.0095 0.0179 0.0011 -0.0011 + -0.0068 -0.0001 0.0006 0.0006 0.0064 + -0.0010 + ( 50.22%) -0.7086* C 14 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5990 -0.0057 -0.0022 0.0003 + -0.7809 -0.0193 0.0070 0.1682 0.0297 + 0.0004 -0.0168 0.0035 0.0000 0.0017 + 0.0057 -0.0027 0.0005 -0.0009 0.0005 + -0.0285 -0.0052 0.0211 0.0016 0.0003 + 0.0078 -0.0018 -0.0005 -0.0003 -0.0053 + 0.0052 + 660. (0.00693) BD*( 1) C 13 - H 27 + ( 39.56%) 0.6290* C 13 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5328 -0.0104 -0.0033 0.0002 + 0.2807 -0.0066 -0.0042 -0.7903 0.0095 + 0.0112 -0.1071 -0.0004 0.0020 -0.0150 + -0.0041 -0.0018 -0.0011 0.0051 0.0015 + -0.0150 -0.0063 -0.0111 -0.0015 0.0025 + -0.0029 0.0075 0.0025 0.0012 -0.0046 + 0.0030 + ( 60.44%) -0.7774* H 27 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0016 0.0010 -0.0062 0.0168 + 0.0029 + 661. (0.00758) BD*( 1) C 14 - C 15 + ( 49.99%) 0.7070* C 14 s( 35.68%)p 1.80( 64.17%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 -0.5973 -0.0075 -0.0002 -0.0000 + 0.2996 0.0317 -0.0026 -0.7369 -0.0125 + 0.0046 -0.0881 0.0001 0.0003 0.0095 + 0.0075 0.0010 0.0010 -0.0076 -0.0003 + 0.0298 0.0012 0.0174 0.0021 0.0020 + -0.0043 0.0071 0.0017 0.0015 -0.0065 + 0.0013 + ( 50.01%) -0.7072* C 15 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5969 -0.0061 -0.0008 0.0001 + -0.2454 0.0175 0.0021 0.7572 0.0317 + -0.0059 0.0860 0.0050 -0.0007 0.0226 + 0.0036 0.0020 0.0006 -0.0053 -0.0014 + 0.0127 0.0088 0.0200 0.0020 -0.0019 + 0.0023 -0.0065 -0.0022 -0.0011 0.0043 + -0.0052 + 662. (0.17417) BD*( 2) C 14 - C 15 + ( 52.00%) 0.7211* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0026 -0.0001 -0.0004 0.0000 + -0.0485 0.0010 -0.0013 -0.1358 0.0028 + -0.0024 0.9889 -0.0181 0.0183 -0.0005 + -0.0008 0.0037 0.0003 0.0097 0.0107 + 0.0014 0.0012 0.0027 0.0026 -0.0153 + 0.0015 0.0050 0.0012 -0.0017 -0.0003 + 0.0002 + ( 48.00%) -0.6928* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0004 -0.0001 -0.0003 -0.0000 + -0.0437 0.0009 -0.0008 -0.1270 0.0034 + -0.0024 0.9903 -0.0212 0.0189 -0.0009 + -0.0005 0.0091 0.0074 -0.0042 -0.0077 + -0.0012 -0.0012 -0.0002 -0.0012 -0.0150 + 0.0018 0.0053 -0.0006 0.0002 0.0001 + 0.0001 + 663. (0.00671) BD*( 1) C 14 - H 28 + ( 39.60%) 0.6293* C 14 s( 28.39%)p 2.52( 71.52%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5327 -0.0108 -0.0026 0.0003 + -0.5427 0.0126 0.0056 -0.6383 0.0147 + 0.0056 -0.1129 0.0025 0.0013 0.0251 + 0.0062 0.0031 0.0013 0.0022 0.0015 + -0.0075 0.0005 0.0016 -0.0056 0.0041 + 0.0081 0.0088 0.0011 -0.0027 0.0010 + -0.0014 + ( 60.40%) -0.7772* H 28 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0007 0.0009 0.0146 0.0179 + 0.0033 + 664. (0.00758) BD*( 1) C 15 - C 16 + ( 50.01%) 0.7072* C 15 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5969 0.0061 0.0007 -0.0001 + 0.4978 -0.0051 -0.0041 0.6187 0.0359 + -0.0048 0.1016 0.0045 -0.0008 0.0252 + 0.0085 0.0051 0.0010 0.0050 0.0013 + 0.0056 -0.0042 -0.0197 -0.0020 -0.0023 + -0.0044 -0.0052 -0.0009 0.0025 -0.0066 + 0.0013 + ( 49.99%) -0.7070* C 16 s( 35.68%)p 1.80( 64.17%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5973 0.0076 0.0001 0.0000 + -0.5411 -0.0340 0.0040 -0.5806 -0.0003 + 0.0034 -0.1032 -0.0012 0.0004 0.0268 + 0.0063 0.0040 0.0014 0.0075 0.0001 + -0.0159 0.0042 -0.0173 -0.0019 0.0025 + 0.0064 0.0050 0.0000 -0.0026 0.0041 + -0.0051 + 665. (0.00654) BD*( 1) C 15 - H 29 + ( 39.52%) 0.6287* C 15 s( 28.67%)p 2.49( 71.24%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5353 -0.0104 -0.0017 0.0003 + -0.8294 0.0181 0.0085 0.1545 -0.0034 + -0.0016 -0.0166 0.0004 0.0001 -0.0089 + -0.0028 -0.0002 0.0003 -0.0035 0.0001 + 0.0234 0.0073 0.0005 -0.0055 0.0006 + 0.0122 -0.0023 -0.0012 -0.0019 -0.0022 + 0.0014 + ( 60.48%) -0.7777* H 29 s( 99.94%)p 0.00( 0.06%) + 0.9997 -0.0006 0.0010 0.0231 -0.0043 + 0.0005 + 666. (0.00690) BD*( 1) C 16 - C 17 + ( 50.22%) 0.7086* C 16 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0057 0.0023 -0.0003 + 0.7892 0.0286 -0.0064 -0.1239 0.0208 + 0.0029 0.0123 0.0044 -0.0003 -0.0179 + 0.0008 0.0001 0.0007 0.0011 -0.0006 + 0.0223 0.0077 -0.0211 -0.0016 -0.0004 + -0.0080 0.0011 0.0006 0.0003 0.0070 + -0.0025 + ( 49.78%) -0.7056* C 17 s( 36.11%)p 1.77( 63.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6007 0.0153 0.0046 0.0003 + -0.7803 -0.0142 0.0015 0.1654 0.0272 + 0.0040 -0.0196 0.0021 0.0016 0.0045 + -0.0071 0.0035 -0.0008 0.0001 -0.0007 + 0.0285 0.0065 -0.0178 -0.0012 -0.0005 + 0.0064 -0.0026 -0.0005 -0.0004 -0.0037 + 0.0053 + 667. (0.16513) BD*( 2) C 16 - C 17 + ( 51.81%) 0.7198* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0010 0.0004 0.0005 -0.0000 + -0.0380 0.0013 -0.0002 -0.1394 0.0023 + -0.0027 0.9889 -0.0181 0.0182 -0.0001 + -0.0016 0.0084 0.0085 -0.0083 -0.0061 + -0.0012 -0.0013 -0.0013 -0.0010 -0.0158 + 0.0024 0.0051 0.0025 0.0008 0.0003 + -0.0002 + ( 48.19%) -0.6942* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0001 0.0055 -0.0000 0.0008 -0.0001 + -0.0518 0.0026 -0.0019 -0.1477 0.0045 + -0.0044 0.9869 -0.0176 0.0236 0.0010 + 0.0016 -0.0063 -0.0116 -0.0075 -0.0009 + -0.0044 0.0019 -0.0039 -0.0009 -0.0157 + 0.0011 0.0063 -0.0009 -0.0037 -0.0007 + 0.0009 + 668. (0.00672) BD*( 1) C 16 - H 30 + ( 39.61%) 0.6293* C 16 s( 28.38%)p 2.52( 71.52%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5326 0.0108 0.0025 -0.0003 + 0.2807 -0.0065 -0.0033 -0.7911 0.0183 + 0.0073 -0.1002 0.0022 0.0011 0.0137 + 0.0050 0.0029 0.0003 -0.0025 -0.0015 + 0.0224 0.0038 -0.0015 0.0057 0.0036 + -0.0045 0.0113 0.0027 0.0006 -0.0018 + 0.0002 + ( 60.39%) -0.7771* H 30 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0007 -0.0009 -0.0073 0.0219 + 0.0028 + 669. (0.00694) BD*( 1) C 17 - H 31 + ( 39.58%) 0.6291* C 17 s( 28.39%)p 2.52( 71.53%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5327 0.0103 0.0033 -0.0002 + -0.5422 0.0097 0.0076 -0.6375 0.0066 + 0.0087 -0.1210 0.0000 0.0023 -0.0211 + -0.0073 -0.0041 -0.0016 -0.0048 -0.0012 + 0.0011 0.0020 0.0109 0.0014 0.0028 + 0.0053 0.0059 0.0009 -0.0029 0.0047 + -0.0026 + ( 60.42%) -0.7773* H 31 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0015 -0.0010 0.0117 0.0135 + 0.0032 + 670. (0.00649) BD*( 1) C 18 - C 19 + ( 50.12%) 0.7080* C 18 s( 36.41%)p 1.74( 63.45%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6032 0.0139 0.0035 0.0000 + 0.7781 0.0170 -0.0032 -0.1667 -0.0249 + -0.0021 0.0118 0.0115 0.0011 0.0003 + -0.0064 -0.0055 0.0026 -0.0025 0.0015 + 0.0293 0.0058 -0.0189 -0.0025 -0.0010 + -0.0061 0.0017 0.0008 -0.0015 0.0052 + -0.0057 + ( 49.88%) -0.7062* C 19 s( 36.65%)p 1.73( 63.23%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.6052 0.0128 0.0026 -0.0002 + -0.7835 -0.0295 0.0029 0.1280 -0.0168 + -0.0030 -0.0269 0.0120 0.0013 -0.0189 + 0.0010 0.0066 -0.0013 -0.0033 0.0029 + 0.0202 0.0081 -0.0164 -0.0018 -0.0002 + 0.0058 -0.0006 0.0004 0.0003 -0.0068 + 0.0018 + 671. (0.15520) BD*( 2) C 18 - C 19 + ( 57.75%) 0.7599* C 18 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.03%) + 0.0000 0.0096 -0.0004 0.0018 -0.0000 + 0.0836 -0.0029 0.0014 0.4862 -0.0084 + 0.0106 0.8690 -0.0137 0.0199 0.0058 + 0.0064 0.0110 0.0107 0.0017 -0.0010 + -0.0030 0.0022 -0.0056 -0.0011 -0.0063 + 0.0002 -0.0150 0.0063 -0.0037 0.0023 + 0.0006 + ( 42.25%) -0.6500* C 19 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 0.0089 -0.0017 0.0008 -0.0002 + 0.0561 -0.0042 0.0005 0.4843 -0.0105 + 0.0090 0.8723 -0.0181 0.0175 -0.0034 + -0.0034 -0.0082 -0.0057 0.0052 0.0030 + -0.0051 -0.0020 -0.0062 -0.0030 -0.0061 + -0.0032 -0.0131 0.0067 -0.0006 -0.0007 + 0.0021 + 672. (0.00716) BD*( 1) C 18 - H 32 + ( 39.61%) 0.6294* C 18 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5330 -0.0080 -0.0005 0.0006 + -0.5360 0.0118 0.0024 -0.5500 0.0102 + 0.0034 0.3534 -0.0059 0.0002 0.0199 + 0.0074 -0.0116 -0.0043 -0.0018 -0.0059 + 0.0011 -0.0022 0.0014 -0.0021 -0.0099 + 0.0044 0.0000 -0.0037 0.0073 -0.0006 + -0.0020 + ( 60.39%) -0.7771* H 32 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0013 0.0008 0.0159 0.0142 + -0.0101 + 673. (0.00654) BD*( 1) C 19 - H 33 + ( 39.10%) 0.6253* C 19 s( 28.67%)p 2.49( 71.25%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5353 -0.0089 0.0000 0.0003 + 0.2853 -0.0062 -0.0013 -0.7042 0.0135 + 0.0042 0.3672 -0.0073 -0.0019 -0.0134 + -0.0041 0.0091 0.0018 -0.0055 -0.0060 + -0.0174 -0.0046 0.0055 -0.0027 -0.0099 + -0.0035 0.0019 -0.0066 -0.0027 -0.0005 + -0.0022 + ( 60.90%) -0.7804* H 33 s( 99.95%)p 0.00( 0.05%) + 0.9997 0.0019 0.0006 -0.0087 0.0189 + -0.0099 + + + 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) C 1 - C 2 92.0 27.5 93.2 32.7 5.3 89.3 205.1 2.8 + 2. BD ( 1) C 1 - C 8 90.6 169.2 90.0 164.0 5.2 88.5 351.7 2.7 + 3. BD ( 1) C 2 - C 3 70.5 83.4 -- -- -- 109.5 261.1 2.2 + 4. BD ( 2) C 2 - C 3 70.5 83.4 23.2 298.7 89.8 24.5 299.3 89.2 + 5. BD ( 1) C 2 - C 7 110.3 330.2 -- -- -- 69.8 153.2 2.8 + 6. BD ( 1) C 3 - C 4 91.7 27.0 90.0 30.1 3.6 86.6 204.1 3.4 + 8. BD ( 1) C 4 - C 5 110.9 329.2 110.5 333.0 3.5 68.7 145.1 3.8 + 9. BD ( 2) C 4 - C 5 110.9 329.2 156.2 121.6 90.4 23.3 300.6 89.8 + 11. BD ( 1) C 5 - C 6 109.1 264.5 110.1 268.5 3.8 71.7 80.9 3.6 + 13. BD ( 1) C 6 - C 7 88.8 207.6 89.4 210.9 3.3 91.9 24.3 3.4 + 14. BD ( 2) C 6 - C 7 88.8 207.6 156.6 121.8 89.5 156.5 118.9 89.4 + 17. BD ( 1) C 8 - C 9 115.1 114.1 114.1 113.7 1.0 64.6 296.5 2.2 + 18. BD ( 2) C 8 - C 9 115.1 114.1 151.8 263.0 89.6 150.0 262.0 89.0 + 19. BD ( 1) C 8 - C 19 67.0 224.3 -- -- -- 112.9 41.2 2.8 + 20. BD ( 1) C 9 - C 10 90.7 169.8 92.5 167.0 3.3 90.7 352.4 3.0 + 22. BD ( 1) C 10 - C 11 66.6 224.5 65.1 221.3 3.3 111.1 45.9 2.7 + 23. BD ( 2) C 10 - C 11 66.6 224.5 149.8 260.0 88.1 153.3 262.1 88.4 + 26. BD ( 1) C 11 - C 18 65.5 293.6 66.5 292.7 1.3 115.0 116.5 2.6 + 27. BD ( 1) C 12 - C 13 97.2 228.3 95.6 228.9 1.7 81.7 45.6 2.9 + 28. BD ( 2) C 12 - C 13 97.2 228.3 172.9 71.2 89.3 170.9 73.5 89.0 + 29. BD ( 1) C 12 - C 17 83.9 110.8 -- -- -- 96.8 293.5 2.8 + 30. BD ( 1) C 13 - C 14 91.1 169.5 91.1 172.8 3.4 89.1 346.0 3.5 + 32. BD ( 1) C 14 - C 15 83.8 110.1 83.8 113.8 3.7 96.3 286.1 4.0 + 33. BD ( 2) C 14 - C 15 83.8 110.1 171.7 70.2 89.8 172.3 70.9 89.8 + 35. BD ( 1) C 15 - C 16 82.7 49.0 82.6 53.1 4.0 97.3 225.3 3.7 + 37. BD ( 1) C 16 - C 17 88.9 349.5 88.8 353.0 3.5 91.1 166.1 3.4 + 38. BD ( 2) C 16 - C 17 88.9 349.5 8.3 255.2 89.6 8.9 250.9 89.7 + 41. BD ( 1) C 18 - C 19 88.5 349.2 88.3 346.3 3.0 91.0 172.4 3.2 + 42. BD ( 2) C 18 - C 19 88.5 349.2 29.5 80.5 89.3 29.1 83.8 89.0 + 64. LP ( 1) C 1 -- -- 85.7 278.6 -- -- -- -- + 65. LP ( 2) C 1 -- -- 175.4 256.0 -- -- -- -- + 633. BD*( 2) C 2 - C 3 70.5 83.4 23.2 298.7 89.8 24.5 299.3 89.2 + 638. BD*( 2) C 4 - C 5 110.9 329.2 156.2 121.6 90.4 23.3 300.6 89.8 + 643. BD*( 2) C 6 - C 7 88.8 207.6 156.6 121.8 89.5 156.5 118.9 89.4 + 647. BD*( 2) C 8 - C 9 115.1 114.1 151.8 263.0 89.6 150.0 262.0 89.0 + 652. BD*( 2) C 10 - C 11 66.6 224.5 149.8 260.0 88.1 153.3 262.1 88.4 + 657. BD*( 2) C 12 - C 13 97.2 228.3 172.9 71.2 89.3 170.9 73.5 89.0 + 662. BD*( 2) C 14 - C 15 83.8 110.1 171.7 70.2 89.8 172.3 70.9 89.8 + 667. BD*( 2) C 16 - C 17 88.9 349.5 8.3 255.2 89.6 8.9 250.9 89.7 + 671. BD*( 2) C 18 - C 19 88.5 349.2 29.5 80.5 89.3 29.1 83.8 89.0 + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.25 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) C 1 - C 2 /118. RY*( 1) C 3 0.39 2.31 0.038 + 1. BD ( 1) C 1 - C 2 /222. RY*( 1) C 7 0.47 2.19 0.041 + 1. BD ( 1) C 1 - C 2 /249. RY*( 2) C 8 0.33 2.29 0.035 + 1. BD ( 1) C 1 - C 2 /250. RY*( 3) C 8 0.63 2.58 0.051 + 1. BD ( 1) C 1 - C 2 /632. BD*( 1) C 2 - C 3 0.91 1.21 0.042 + 1. BD ( 1) C 1 - C 2 /634. BD*( 1) C 2 - C 7 0.92 1.22 0.042 + 1. BD ( 1) C 1 - C 2 /635. BD*( 1) C 3 - C 4 1.20 1.28 0.049 + 1. BD ( 1) C 1 - C 2 /642. BD*( 1) C 6 - C 7 0.97 1.28 0.045 + 1. BD ( 1) C 1 - C 2 /648. BD*( 1) C 8 - C 19 1.36 1.22 0.051 + 2. BD ( 1) C 1 - C 8 / 93. RY*( 2) C 2 0.32 2.25 0.034 + 2. BD ( 1) C 1 - C 8 / 94. RY*( 3) C 2 0.62 2.55 0.050 + 2. BD ( 1) C 1 - C 8 /274. RY*( 1) C 9 0.48 2.27 0.042 + 2. BD ( 1) C 1 - C 8 /534. RY*( 1) C 19 0.47 2.21 0.041 + 2. BD ( 1) C 1 - C 8 /634. BD*( 1) C 2 - C 7 1.28 1.22 0.050 + 2. BD ( 1) C 1 - C 8 /646. BD*( 1) C 8 - C 9 0.95 1.22 0.043 + 2. BD ( 1) C 1 - C 8 /648. BD*( 1) C 8 - C 19 0.96 1.22 0.043 + 2. BD ( 1) C 1 - C 8 /649. BD*( 1) C 9 - C 10 1.18 1.29 0.049 + 2. BD ( 1) C 1 - C 8 /670. BD*( 1) C 18 - C 19 0.96 1.29 0.044 + 3. BD ( 1) C 2 - C 3 / 66. RY*( 1) C 1 0.28 1.38 0.025 + 3. BD ( 1) C 2 - C 3 /144. RY*( 1) C 4 0.49 2.18 0.041 + 3. BD ( 1) C 2 - C 3 /145. RY*( 2) C 4 0.33 1.97 0.032 + 3. BD ( 1) C 2 - C 3 /222. RY*( 1) C 7 0.45 2.15 0.040 + 3. BD ( 1) C 2 - C 3 /630. BD*( 1) C 1 - C 2 0.87 1.22 0.041 + 3. BD ( 1) C 2 - C 3 /631. BD*( 1) C 1 - C 8 0.47 1.23 0.030 + 3. BD ( 1) C 2 - C 3 /634. BD*( 1) C 2 - C 7 0.79 1.18 0.039 + 3. BD ( 1) C 2 - C 3 /635. BD*( 1) C 3 - C 4 0.73 1.24 0.038 + 3. BD ( 1) C 2 - C 3 /639. BD*( 1) C 4 - H 21 1.43 1.09 0.050 + 3. BD ( 1) C 2 - C 3 /645. BD*( 1) C 7 - H 24 1.20 1.09 0.046 + 4. BD ( 2) C 2 - C 3 / 67. RY*( 2) C 1 0.26 0.92 0.022 + 4. BD ( 2) C 2 - C 3 /224. RY*( 3) C 7 0.27 0.99 0.023 + 4. BD ( 2) C 2 - C 3 /633. BD*( 2) C 2 - C 3 0.30 0.26 0.011 + 4. BD ( 2) C 2 - C 3 /638. BD*( 2) C 4 - C 5 16.83 0.26 0.085 + 4. BD ( 2) C 2 - C 3 /643. BD*( 2) C 6 - C 7 5.60 0.27 0.050 + 5. BD ( 1) C 2 - C 7 / 66. RY*( 1) C 1 0.34 1.39 0.027 + 5. BD ( 1) C 2 - C 7 /118. RY*( 1) C 3 0.29 2.28 0.033 + 5. BD ( 1) C 2 - C 7 /196. RY*( 1) C 6 0.35 2.24 0.036 + 5. BD ( 1) C 2 - C 7 /197. RY*( 2) C 6 0.36 2.20 0.036 + 5. BD ( 1) C 2 - C 7 /630. BD*( 1) C 1 - C 2 1.18 1.23 0.048 + 5. BD ( 1) C 2 - C 7 /631. BD*( 1) C 1 - C 8 1.75 1.23 0.059 + 5. BD ( 1) C 2 - C 7 /632. BD*( 1) C 2 - C 3 0.78 1.18 0.039 + 5. BD ( 1) C 2 - C 7 /636. BD*( 1) C 3 - H 20 1.19 1.10 0.046 + 5. BD ( 1) C 2 - C 7 /642. BD*( 1) C 6 - C 7 0.66 1.24 0.036 + 5. BD ( 1) C 2 - C 7 /644. BD*( 1) C 6 - H 23 1.34 1.10 0.048 + 6. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 2 0.53 1.97 0.041 + 6. BD ( 1) C 3 - C 4 / 94. RY*( 3) C 2 0.34 2.54 0.037 + 6. BD ( 1) C 3 - C 4 / 97. RY*( 6) C 2 0.26 2.22 0.030 + 6. BD ( 1) C 3 - C 4 /170. RY*( 1) C 5 0.44 2.24 0.040 + 6. BD ( 1) C 3 - C 4 /172. RY*( 3) C 5 0.35 2.31 0.036 + 6. BD ( 1) C 3 - C 4 /630. BD*( 1) C 1 - C 2 1.52 1.25 0.055 + 6. BD ( 1) C 3 - C 4 /632. BD*( 1) C 2 - C 3 0.68 1.21 0.037 + 6. BD ( 1) C 3 - C 4 /636. BD*( 1) C 3 - H 20 0.27 1.12 0.022 + 6. BD ( 1) C 3 - C 4 /637. BD*( 1) C 4 - C 5 0.83 1.25 0.041 + 6. BD ( 1) C 3 - C 4 /639. BD*( 1) C 4 - H 21 0.29 1.12 0.023 + 6. BD ( 1) C 3 - C 4 /641. BD*( 1) C 5 - H 22 1.25 1.12 0.047 + 7. BD ( 1) C 3 - H 20 / 92. RY*( 1) C 2 0.67 1.78 0.044 + 7. BD ( 1) C 3 - H 20 /144. RY*( 1) C 4 0.58 2.01 0.043 + 7. BD ( 1) C 3 - H 20 /634. BD*( 1) C 2 - C 7 2.29 1.02 0.061 + 7. BD ( 1) C 3 - H 20 /637. BD*( 1) C 4 - C 5 2.17 1.06 0.060 + 8. BD ( 1) C 4 - C 5 /118. RY*( 1) C 3 0.32 2.29 0.035 + 8. BD ( 1) C 4 - C 5 /119. RY*( 2) C 3 0.37 1.95 0.034 + 8. BD ( 1) C 4 - C 5 /121. RY*( 4) C 3 0.37 2.34 0.037 + 8. BD ( 1) C 4 - C 5 /196. RY*( 1) C 6 0.52 2.25 0.043 + 8. BD ( 1) C 4 - C 5 /197. RY*( 2) C 6 0.31 2.21 0.033 + 8. BD ( 1) C 4 - C 5 /635. BD*( 1) C 3 - C 4 0.87 1.26 0.042 + 8. BD ( 1) C 4 - C 5 /636. BD*( 1) C 3 - H 20 1.37 1.11 0.049 + 8. BD ( 1) C 4 - C 5 /640. BD*( 1) C 5 - C 6 0.66 1.24 0.036 + 8. BD ( 1) C 4 - C 5 /644. BD*( 1) C 6 - H 23 1.34 1.11 0.049 + 9. BD ( 2) C 4 - C 5 /120. RY*( 3) C 3 0.30 0.95 0.023 + 9. BD ( 2) C 4 - C 5 /198. RY*( 3) C 6 0.83 0.80 0.035 + 9. BD ( 2) C 4 - C 5 /633. BD*( 2) C 2 - C 3 5.57 0.27 0.051 + 9. BD ( 2) C 4 - C 5 /638. BD*( 2) C 4 - C 5 0.39 0.27 0.013 + 9. BD ( 2) C 4 - C 5 /643. BD*( 2) C 6 - C 7 13.99 0.28 0.079 + 10. BD ( 1) C 4 - H 21 /118. RY*( 1) C 3 1.16 2.11 0.063 + 10. BD ( 1) C 4 - H 21 /170. RY*( 1) C 5 0.79 2.05 0.051 + 10. BD ( 1) C 4 - H 21 /560. RY*( 1) H 20 0.27 1.18 0.023 + 10. BD ( 1) C 4 - H 21 /565. RY*( 1) H 21 0.28 1.66 0.027 + 10. BD ( 1) C 4 - H 21 /570. RY*( 1) H 22 0.27 1.43 0.025 + 10. BD ( 1) C 4 - H 21 /632. BD*( 1) C 2 - C 3 2.33 1.01 0.062 + 10. BD ( 1) C 4 - H 21 /640. BD*( 1) C 5 - C 6 2.02 1.05 0.058 + 11. BD ( 1) C 5 - C 6 /144. RY*( 1) C 4 0.41 2.19 0.038 + 11. BD ( 1) C 5 - C 6 /145. RY*( 2) C 4 0.50 1.99 0.040 + 11. BD ( 1) C 5 - C 6 /222. RY*( 1) C 7 0.27 2.17 0.031 + 11. BD ( 1) C 5 - C 6 /223. RY*( 2) C 7 0.64 1.69 0.042 + 11. BD ( 1) C 5 - C 6 /224. RY*( 3) C 7 0.35 1.45 0.028 + 11. BD ( 1) C 5 - C 6 /637. BD*( 1) C 4 - C 5 0.67 1.24 0.036 + 11. BD ( 1) C 5 - C 6 /639. BD*( 1) C 4 - H 21 1.34 1.11 0.049 + 11. BD ( 1) C 5 - C 6 /642. BD*( 1) C 6 - C 7 0.83 1.26 0.041 + 11. BD ( 1) C 5 - C 6 /645. BD*( 1) C 7 - H 24 1.34 1.11 0.049 + 12. BD ( 1) C 5 - H 22 /144. RY*( 1) C 4 0.96 2.01 0.056 + 12. BD ( 1) C 5 - H 22 /196. RY*( 1) C 6 0.84 2.07 0.053 + 12. BD ( 1) C 5 - H 22 /570. RY*( 1) H 22 0.28 1.44 0.025 + 12. BD ( 1) C 5 - H 22 /635. BD*( 1) C 3 - C 4 2.10 1.07 0.060 + 12. BD ( 1) C 5 - H 22 /642. BD*( 1) C 6 - C 7 2.08 1.08 0.060 + 13. BD ( 1) C 6 - C 7 / 92. RY*( 1) C 2 0.50 1.97 0.040 + 13. BD ( 1) C 6 - C 7 / 93. RY*( 2) C 2 0.29 2.24 0.032 + 13. BD ( 1) C 6 - C 7 / 96. RY*( 5) C 2 0.35 2.80 0.040 + 13. BD ( 1) C 6 - C 7 /170. RY*( 1) C 5 0.41 2.24 0.038 + 13. BD ( 1) C 6 - C 7 /172. RY*( 3) C 5 0.39 2.30 0.038 + 13. BD ( 1) C 6 - C 7 /630. BD*( 1) C 1 - C 2 1.76 1.25 0.059 + 13. BD ( 1) C 6 - C 7 /634. BD*( 1) C 2 - C 7 0.69 1.21 0.037 + 13. BD ( 1) C 6 - C 7 /640. BD*( 1) C 5 - C 6 0.81 1.25 0.040 + 13. BD ( 1) C 6 - C 7 /641. BD*( 1) C 5 - H 22 1.25 1.12 0.047 + 13. BD ( 1) C 6 - C 7 /644. BD*( 1) C 6 - H 23 0.27 1.12 0.022 + 13. BD ( 1) C 6 - C 7 /645. BD*( 1) C 7 - H 24 0.26 1.12 0.022 + 14. BD ( 2) C 6 - C 7 /171. RY*( 2) C 5 0.58 0.71 0.027 + 14. BD ( 2) C 6 - C 7 /633. BD*( 2) C 2 - C 3 11.55 0.27 0.076 + 14. BD ( 2) C 6 - C 7 /638. BD*( 2) C 4 - C 5 5.61 0.27 0.052 + 15. BD ( 1) C 6 - H 23 /170. RY*( 1) C 5 0.85 2.05 0.053 + 15. BD ( 1) C 6 - H 23 /222. RY*( 1) C 7 0.97 1.98 0.056 + 15. BD ( 1) C 6 - H 23 /225. RY*( 4) C 7 0.27 2.04 0.030 + 15. BD ( 1) C 6 - H 23 /634. BD*( 1) C 2 - C 7 2.32 1.01 0.061 + 15. BD ( 1) C 6 - H 23 /637. BD*( 1) C 4 - C 5 2.03 1.05 0.058 + 16. BD ( 1) C 7 - H 24 / 92. RY*( 1) C 2 0.67 1.77 0.044 + 16. BD ( 1) C 7 - H 24 / 93. RY*( 2) C 2 0.44 2.04 0.038 + 16. BD ( 1) C 7 - H 24 / 94. RY*( 3) C 2 0.49 2.34 0.043 + 16. BD ( 1) C 7 - H 24 /196. RY*( 1) C 6 0.98 2.06 0.057 + 16. BD ( 1) C 7 - H 24 /575. RY*( 1) H 23 0.33 1.60 0.029 + 16. BD ( 1) C 7 - H 24 /580. RY*( 1) H 24 0.26 1.79 0.028 + 16. BD ( 1) C 7 - H 24 /632. BD*( 1) C 2 - C 3 2.41 1.01 0.063 + 16. BD ( 1) C 7 - H 24 /640. BD*( 1) C 5 - C 6 2.23 1.05 0.061 + 17. BD ( 1) C 8 - C 9 / 66. RY*( 1) C 1 0.28 1.38 0.025 + 17. BD ( 1) C 8 - C 9 /300. RY*( 1) C 10 0.55 2.23 0.044 + 17. BD ( 1) C 8 - C 9 /301. RY*( 2) C 10 0.46 1.93 0.038 + 17. BD ( 1) C 8 - C 9 /534. RY*( 1) C 19 0.46 2.17 0.040 + 17. BD ( 1) C 8 - C 9 /630. BD*( 1) C 1 - C 2 0.45 1.22 0.030 + 17. BD ( 1) C 8 - C 9 /631. BD*( 1) C 1 - C 8 0.92 1.23 0.043 + 17. BD ( 1) C 8 - C 9 /648. BD*( 1) C 8 - C 19 0.75 1.18 0.038 + 17. BD ( 1) C 8 - C 9 /649. BD*( 1) C 9 - C 10 0.78 1.25 0.040 + 17. BD ( 1) C 8 - C 9 /653. BD*( 1) C 10 - H 26 1.47 1.09 0.051 + 17. BD ( 1) C 8 - C 9 /673. BD*( 1) C 19 - H 33 1.22 1.09 0.046 + 18. BD ( 2) C 8 - C 9 / 67. RY*( 2) C 1 0.26 0.92 0.022 + 18. BD ( 2) C 8 - C 9 /304. RY*( 5) C 10 0.43 1.93 0.041 + 18. BD ( 2) C 8 - C 9 /536. RY*( 3) C 19 0.39 0.85 0.026 + 18. BD ( 2) C 8 - C 9 /647. BD*( 2) C 8 - C 9 0.31 0.26 0.012 + 18. BD ( 2) C 8 - C 9 /652. BD*( 2) C 10 - C 11 16.79 0.27 0.086 + 18. BD ( 2) C 8 - C 9 /671. BD*( 2) C 18 - C 19 5.41 0.27 0.050 + 19. BD ( 1) C 8 - C 19 / 66. RY*( 1) C 1 0.34 1.38 0.028 + 19. BD ( 1) C 8 - C 19 /274. RY*( 1) C 9 0.28 2.23 0.032 + 19. BD ( 1) C 8 - C 19 /508. RY*( 1) C 18 0.35 2.23 0.035 + 19. BD ( 1) C 8 - C 19 /509. RY*( 2) C 18 0.58 2.03 0.044 + 19. BD ( 1) C 8 - C 19 /630. BD*( 1) C 1 - C 2 1.81 1.22 0.060 + 19. BD ( 1) C 8 - C 19 /631. BD*( 1) C 1 - C 8 1.25 1.23 0.050 + 19. BD ( 1) C 8 - C 19 /646. BD*( 1) C 8 - C 9 0.75 1.18 0.038 + 19. BD ( 1) C 8 - C 19 /650. BD*( 1) C 9 - H 25 1.21 1.10 0.046 + 19. BD ( 1) C 8 - C 19 /670. BD*( 1) C 18 - C 19 0.70 1.25 0.037 + 19. BD ( 1) C 8 - C 19 /672. BD*( 1) C 18 - H 32 1.36 1.10 0.049 + 20. BD ( 1) C 9 - C 10 /248. RY*( 1) C 8 0.42 1.95 0.036 + 20. BD ( 1) C 9 - C 10 /250. RY*( 3) C 8 0.37 2.58 0.039 + 20. BD ( 1) C 9 - C 10 /326. RY*( 1) C 11 0.67 2.14 0.048 + 20. BD ( 1) C 9 - C 10 /631. BD*( 1) C 1 - C 8 1.49 1.26 0.055 + 20. BD ( 1) C 9 - C 10 /646. BD*( 1) C 8 - C 9 0.70 1.21 0.037 + 20. BD ( 1) C 9 - C 10 /650. BD*( 1) C 9 - H 25 0.29 1.12 0.023 + 20. BD ( 1) C 9 - C 10 /651. BD*( 1) C 10 - C 11 1.03 1.24 0.045 + 20. BD ( 1) C 9 - C 10 /653. BD*( 1) C 10 - H 26 0.32 1.12 0.024 + 20. BD ( 1) C 9 - C 10 /654. BD*( 1) C 11 - C 12 1.86 1.16 0.059 + 21. BD ( 1) C 9 - H 25 /248. RY*( 1) C 8 0.62 1.75 0.042 + 21. BD ( 1) C 9 - H 25 /300. RY*( 1) C 10 0.68 2.07 0.048 + 21. BD ( 1) C 9 - H 25 /648. BD*( 1) C 8 - C 19 2.24 1.02 0.060 + 21. BD ( 1) C 9 - H 25 /651. BD*( 1) C 10 - C 11 2.42 1.04 0.063 + 22. BD ( 1) C 10 - C 11 /274. RY*( 1) C 9 0.33 2.24 0.035 + 22. BD ( 1) C 10 - C 11 /275. RY*( 2) C 9 0.34 1.98 0.033 + 22. BD ( 1) C 10 - C 11 /353. RY*( 2) C 12 0.69 1.89 0.046 + 22. BD ( 1) C 10 - C 11 /508. RY*( 1) C 18 0.35 2.24 0.036 + 22. BD ( 1) C 10 - C 11 /649. BD*( 1) C 9 - C 10 0.89 1.26 0.042 + 22. BD ( 1) C 10 - C 11 /650. BD*( 1) C 9 - H 25 1.33 1.10 0.048 + 22. BD ( 1) C 10 - C 11 /654. BD*( 1) C 11 - C 12 0.61 1.14 0.033 + 22. BD ( 1) C 10 - C 11 /655. BD*( 1) C 11 - C 18 0.83 1.21 0.040 + 22. BD ( 1) C 10 - C 11 /656. BD*( 1) C 12 - C 13 1.27 1.22 0.050 + 22. BD ( 1) C 10 - C 11 /672. BD*( 1) C 18 - H 32 1.43 1.10 0.050 + 23. BD ( 2) C 10 - C 11 /276. RY*( 3) C 9 0.31 0.90 0.023 + 23. BD ( 2) C 10 - C 11 /354. RY*( 3) C 12 0.35 1.20 0.028 + 23. BD ( 2) C 10 - C 11 /510. RY*( 3) C 18 0.82 1.29 0.045 + 23. BD ( 2) C 10 - C 11 /647. BD*( 2) C 8 - C 9 5.90 0.26 0.052 + 23. BD ( 2) C 10 - C 11 /652. BD*( 2) C 10 - C 11 0.71 0.27 0.018 + 23. BD ( 2) C 10 - C 11 /656. BD*( 1) C 12 - C 13 0.64 0.78 0.031 + 23. BD ( 2) C 10 - C 11 /657. BD*( 2) C 12 - C 13 6.91 0.28 0.056 + 23. BD ( 2) C 10 - C 11 /658. BD*( 1) C 12 - C 17 0.59 0.78 0.029 + 23. BD ( 2) C 10 - C 11 /671. BD*( 2) C 18 - C 19 13.71 0.28 0.078 + 24. BD ( 1) C 10 - H 26 /274. RY*( 1) C 9 0.66 2.06 0.047 + 24. BD ( 1) C 10 - H 26 /326. RY*( 1) C 11 0.82 1.94 0.050 + 24. BD ( 1) C 10 - H 26 /646. BD*( 1) C 8 - C 9 2.33 1.01 0.062 + 24. BD ( 1) C 10 - H 26 /655. BD*( 1) C 11 - C 18 2.44 1.04 0.064 + 25. BD ( 1) C 11 - C 12 /300. RY*( 1) C 10 0.57 2.20 0.045 + 25. BD ( 1) C 11 - C 12 /378. RY*( 1) C 13 0.49 2.25 0.042 + 25. BD ( 1) C 11 - C 12 /482. RY*( 1) C 17 0.49 2.25 0.042 + 25. BD ( 1) C 11 - C 12 /508. RY*( 1) C 18 0.46 2.19 0.040 + 25. BD ( 1) C 11 - C 12 /649. BD*( 1) C 9 - C 10 1.25 1.22 0.049 + 25. BD ( 1) C 11 - C 12 /651. BD*( 1) C 10 - C 11 0.52 1.17 0.031 + 25. BD ( 1) C 11 - C 12 /655. BD*( 1) C 11 - C 18 0.53 1.17 0.032 + 25. BD ( 1) C 11 - C 12 /656. BD*( 1) C 12 - C 13 0.57 1.18 0.033 + 25. BD ( 1) C 11 - C 12 /658. BD*( 1) C 12 - C 17 0.57 1.18 0.033 + 25. BD ( 1) C 11 - C 12 /659. BD*( 1) C 13 - C 14 1.23 1.20 0.049 + 25. BD ( 1) C 11 - C 12 /666. BD*( 1) C 16 - C 17 1.23 1.20 0.049 + 25. BD ( 1) C 11 - C 12 /670. BD*( 1) C 18 - C 19 1.23 1.22 0.049 + 26. BD ( 1) C 11 - C 18 /353. RY*( 2) C 12 0.68 1.89 0.045 + 26. BD ( 1) C 11 - C 18 /535. RY*( 2) C 19 0.74 1.81 0.046 + 26. BD ( 1) C 11 - C 18 /651. BD*( 1) C 10 - C 11 0.84 1.21 0.040 + 26. BD ( 1) C 11 - C 18 /653. BD*( 1) C 10 - H 26 1.46 1.10 0.051 + 26. BD ( 1) C 11 - C 18 /654. BD*( 1) C 11 - C 12 0.61 1.14 0.033 + 26. BD ( 1) C 11 - C 18 /658. BD*( 1) C 12 - C 17 1.25 1.22 0.049 + 26. BD ( 1) C 11 - C 18 /670. BD*( 1) C 18 - C 19 0.85 1.26 0.041 + 26. BD ( 1) C 11 - C 18 /673. BD*( 1) C 19 - H 33 1.29 1.10 0.048 + 27. BD ( 1) C 12 - C 13 /327. RY*( 2) C 11 0.68 1.84 0.045 + 27. BD ( 1) C 12 - C 13 /404. RY*( 1) C 14 0.44 2.20 0.039 + 27. BD ( 1) C 12 - C 13 /405. RY*( 2) C 14 0.31 2.02 0.032 + 27. BD ( 1) C 12 - C 13 /482. RY*( 1) C 17 0.31 2.29 0.034 + 27. BD ( 1) C 12 - C 13 /651. BD*( 1) C 10 - C 11 1.27 1.21 0.050 + 27. BD ( 1) C 12 - C 13 /654. BD*( 1) C 11 - C 12 0.67 1.14 0.035 + 27. BD ( 1) C 12 - C 13 /658. BD*( 1) C 12 - C 17 0.96 1.22 0.043 + 27. BD ( 1) C 12 - C 13 /659. BD*( 1) C 13 - C 14 0.79 1.25 0.040 + 27. BD ( 1) C 12 - C 13 /663. BD*( 1) C 14 - H 28 1.28 1.10 0.048 + 27. BD ( 1) C 12 - C 13 /669. BD*( 1) C 17 - H 31 1.44 1.10 0.050 + 28. BD ( 2) C 12 - C 13 /406. RY*( 3) C 14 0.56 0.76 0.029 + 28. BD ( 2) C 12 - C 13 /484. RY*( 3) C 17 0.64 0.88 0.033 + 28. BD ( 2) C 12 - C 13 /651. BD*( 1) C 10 - C 11 0.51 0.77 0.028 + 28. BD ( 2) C 12 - C 13 /652. BD*( 2) C 10 - C 11 4.20 0.27 0.043 + 28. BD ( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.41 0.77 0.025 + 28. BD ( 2) C 12 - C 13 /662. BD*( 2) C 14 - C 15 11.56 0.27 0.071 + 28. BD ( 2) C 12 - C 13 /667. BD*( 2) C 16 - C 17 8.94 0.27 0.063 + 29. BD ( 1) C 12 - C 17 /327. RY*( 2) C 11 0.69 1.84 0.045 + 29. BD ( 1) C 12 - C 17 /378. RY*( 1) C 13 0.32 2.29 0.034 + 29. BD ( 1) C 12 - C 17 /456. RY*( 1) C 16 0.44 2.20 0.039 + 29. BD ( 1) C 12 - C 17 /457. RY*( 2) C 16 0.31 2.02 0.032 + 29. BD ( 1) C 12 - C 17 /654. BD*( 1) C 11 - C 12 0.67 1.14 0.035 + 29. BD ( 1) C 12 - C 17 /655. BD*( 1) C 11 - C 18 1.24 1.21 0.049 + 29. BD ( 1) C 12 - C 17 /656. BD*( 1) C 12 - C 13 0.96 1.22 0.043 + 29. BD ( 1) C 12 - C 17 /660. BD*( 1) C 13 - H 27 1.43 1.10 0.050 + 29. BD ( 1) C 12 - C 17 /666. BD*( 1) C 16 - C 17 0.79 1.25 0.040 + 29. BD ( 1) C 12 - C 17 /668. BD*( 1) C 16 - H 30 1.28 1.10 0.048 + 30. BD ( 1) C 13 - C 14 /352. RY*( 1) C 12 0.69 2.08 0.048 + 30. BD ( 1) C 13 - C 14 /355. RY*( 4) C 12 0.25 2.68 0.033 + 30. BD ( 1) C 13 - C 14 /430. RY*( 1) C 15 0.41 2.24 0.038 + 30. BD ( 1) C 13 - C 14 /431. RY*( 2) C 15 0.36 2.32 0.037 + 30. BD ( 1) C 13 - C 14 /654. BD*( 1) C 11 - C 12 2.00 1.15 0.061 + 30. BD ( 1) C 13 - C 14 /656. BD*( 1) C 12 - C 13 0.96 1.23 0.043 + 30. BD ( 1) C 13 - C 14 /660. BD*( 1) C 13 - H 27 0.27 1.11 0.022 + 30. BD ( 1) C 13 - C 14 /661. BD*( 1) C 14 - C 15 0.81 1.25 0.040 + 30. BD ( 1) C 13 - C 14 /663. BD*( 1) C 14 - H 28 0.26 1.12 0.022 + 30. BD ( 1) C 13 - C 14 /665. BD*( 1) C 15 - H 29 1.32 1.12 0.048 + 31. BD ( 1) C 13 - H 27 /352. RY*( 1) C 12 0.92 1.89 0.053 + 31. BD ( 1) C 13 - H 27 /404. RY*( 1) C 14 0.56 2.02 0.043 + 31. BD ( 1) C 13 - H 27 /658. BD*( 1) C 12 - C 17 2.50 1.04 0.065 + 31. BD ( 1) C 13 - H 27 /661. BD*( 1) C 14 - C 15 2.10 1.06 0.060 + 32. BD ( 1) C 14 - C 15 /378. RY*( 1) C 13 0.44 2.30 0.040 + 32. BD ( 1) C 14 - C 15 /379. RY*( 2) C 13 0.60 2.02 0.044 + 32. BD ( 1) C 14 - C 15 /456. RY*( 1) C 16 0.40 2.21 0.038 + 32. BD ( 1) C 14 - C 15 /457. RY*( 2) C 16 0.54 2.02 0.042 + 32. BD ( 1) C 14 - C 15 /659. BD*( 1) C 13 - C 14 0.83 1.25 0.041 + 32. BD ( 1) C 14 - C 15 /660. BD*( 1) C 13 - H 27 1.35 1.11 0.049 + 32. BD ( 1) C 14 - C 15 /663. BD*( 1) C 14 - H 28 0.26 1.11 0.021 + 32. BD ( 1) C 14 - C 15 /664. BD*( 1) C 15 - C 16 0.75 1.25 0.039 + 32. BD ( 1) C 14 - C 15 /665. BD*( 1) C 15 - H 29 0.26 1.11 0.021 + 32. BD ( 1) C 14 - C 15 /668. BD*( 1) C 16 - H 30 1.35 1.11 0.049 + 33. BD ( 2) C 14 - C 15 /380. RY*( 3) C 13 0.26 0.94 0.022 + 33. BD ( 2) C 14 - C 15 /458. RY*( 3) C 16 0.58 0.75 0.029 + 33. BD ( 2) C 14 - C 15 /657. BD*( 2) C 12 - C 13 8.84 0.28 0.064 + 33. BD ( 2) C 14 - C 15 /667. BD*( 2) C 16 - C 17 10.99 0.28 0.070 + 34. BD ( 1) C 14 - H 28 /378. RY*( 1) C 13 1.10 2.11 0.061 + 34. BD ( 1) C 14 - H 28 /430. RY*( 1) C 15 0.83 2.05 0.052 + 34. BD ( 1) C 14 - H 28 /595. RY*( 1) H 27 0.28 1.20 0.023 + 34. BD ( 1) C 14 - H 28 /600. RY*( 1) H 28 0.29 1.63 0.028 + 34. BD ( 1) C 14 - H 28 /605. RY*( 1) H 29 0.26 1.44 0.025 + 34. BD ( 1) C 14 - H 28 /656. BD*( 1) C 12 - C 13 2.35 1.04 0.062 + 34. BD ( 1) C 14 - H 28 /664. BD*( 1) C 15 - C 16 2.04 1.06 0.059 + 35. BD ( 1) C 15 - C 16 /404. RY*( 1) C 14 0.40 2.21 0.038 + 35. BD ( 1) C 15 - C 16 /405. RY*( 2) C 14 0.54 2.03 0.042 + 35. BD ( 1) C 15 - C 16 /482. RY*( 1) C 17 0.44 2.30 0.040 + 35. BD ( 1) C 15 - C 16 /483. RY*( 2) C 17 0.61 2.06 0.045 + 35. BD ( 1) C 15 - C 16 /661. BD*( 1) C 14 - C 15 0.75 1.25 0.039 + 35. BD ( 1) C 15 - C 16 /663. BD*( 1) C 14 - H 28 1.35 1.11 0.049 + 35. BD ( 1) C 15 - C 16 /665. BD*( 1) C 15 - H 29 0.26 1.11 0.021 + 35. BD ( 1) C 15 - C 16 /666. BD*( 1) C 16 - C 17 0.83 1.25 0.041 + 35. BD ( 1) C 15 - C 16 /668. BD*( 1) C 16 - H 30 0.26 1.11 0.021 + 35. BD ( 1) C 15 - C 16 /669. BD*( 1) C 17 - H 31 1.35 1.11 0.049 + 36. BD ( 1) C 15 - H 29 /404. RY*( 1) C 14 0.98 2.02 0.056 + 36. BD ( 1) C 15 - H 29 /456. RY*( 1) C 16 0.98 2.02 0.056 + 36. BD ( 1) C 15 - H 29 /605. RY*( 1) H 29 0.28 1.44 0.025 + 36. BD ( 1) C 15 - H 29 /659. BD*( 1) C 13 - C 14 2.09 1.07 0.060 + 36. BD ( 1) C 15 - H 29 /666. BD*( 1) C 16 - C 17 2.09 1.07 0.060 + 37. BD ( 1) C 16 - C 17 /352. RY*( 1) C 12 0.69 2.08 0.048 + 37. BD ( 1) C 16 - C 17 /430. RY*( 1) C 15 0.41 2.24 0.038 + 37. BD ( 1) C 16 - C 17 /431. RY*( 2) C 15 0.37 2.32 0.037 + 37. BD ( 1) C 16 - C 17 /654. BD*( 1) C 11 - C 12 1.99 1.15 0.061 + 37. BD ( 1) C 16 - C 17 /658. BD*( 1) C 12 - C 17 0.96 1.23 0.043 + 37. BD ( 1) C 16 - C 17 /664. BD*( 1) C 15 - C 16 0.81 1.25 0.040 + 37. BD ( 1) C 16 - C 17 /665. BD*( 1) C 15 - H 29 1.32 1.12 0.048 + 37. BD ( 1) C 16 - C 17 /668. BD*( 1) C 16 - H 30 0.26 1.12 0.022 + 37. BD ( 1) C 16 - C 17 /669. BD*( 1) C 17 - H 31 0.27 1.11 0.022 + 38. BD ( 2) C 16 - C 17 /358. RY*( 7) C 12 0.25 2.95 0.038 + 38. BD ( 2) C 16 - C 17 /432. RY*( 3) C 15 0.61 0.70 0.029 + 38. BD ( 2) C 16 - C 17 /657. BD*( 2) C 12 - C 13 10.64 0.28 0.070 + 38. BD ( 2) C 16 - C 17 /662. BD*( 2) C 14 - C 15 8.98 0.28 0.063 + 39. BD ( 1) C 16 - H 30 /430. RY*( 1) C 15 0.83 2.05 0.052 + 39. BD ( 1) C 16 - H 30 /482. RY*( 1) C 17 1.10 2.11 0.061 + 39. BD ( 1) C 16 - H 30 /605. RY*( 1) H 29 0.26 1.44 0.025 + 39. BD ( 1) C 16 - H 30 /610. RY*( 1) H 30 0.29 1.63 0.028 + 39. BD ( 1) C 16 - H 30 /615. RY*( 1) H 31 0.28 1.19 0.023 + 39. BD ( 1) C 16 - H 30 /658. BD*( 1) C 12 - C 17 2.35 1.04 0.062 + 39. BD ( 1) C 16 - H 30 /661. BD*( 1) C 14 - C 15 2.04 1.06 0.059 + 40. BD ( 1) C 17 - H 31 /352. RY*( 1) C 12 0.92 1.89 0.053 + 40. BD ( 1) C 17 - H 31 /456. RY*( 1) C 16 0.56 2.02 0.043 + 40. BD ( 1) C 17 - H 31 /656. BD*( 1) C 12 - C 13 2.50 1.05 0.065 + 40. BD ( 1) C 17 - H 31 /664. BD*( 1) C 15 - C 16 2.10 1.06 0.060 + 41. BD ( 1) C 18 - C 19 /248. RY*( 1) C 8 0.38 1.94 0.035 + 41. BD ( 1) C 18 - C 19 /249. RY*( 2) C 8 0.32 2.29 0.034 + 41. BD ( 1) C 18 - C 19 /326. RY*( 1) C 11 0.56 2.14 0.044 + 41. BD ( 1) C 18 - C 19 /631. BD*( 1) C 1 - C 8 1.72 1.26 0.059 + 41. BD ( 1) C 18 - C 19 /648. BD*( 1) C 8 - C 19 0.70 1.21 0.037 + 41. BD ( 1) C 18 - C 19 /654. BD*( 1) C 11 - C 12 1.87 1.16 0.059 + 41. BD ( 1) C 18 - C 19 /655. BD*( 1) C 11 - C 18 1.01 1.24 0.045 + 41. BD ( 1) C 18 - C 19 /672. BD*( 1) C 18 - H 32 0.30 1.13 0.023 + 41. BD ( 1) C 18 - C 19 /673. BD*( 1) C 19 - H 33 0.28 1.12 0.022 + 42. BD ( 2) C 18 - C 19 /647. BD*( 2) C 8 - C 9 11.10 0.27 0.075 + 42. BD ( 2) C 18 - C 19 /652. BD*( 2) C 10 - C 11 5.48 0.28 0.052 + 43. BD ( 1) C 18 - H 32 /326. RY*( 1) C 11 1.27 1.93 0.063 + 43. BD ( 1) C 18 - H 32 /329. RY*( 4) C 11 0.55 3.21 0.054 + 43. BD ( 1) C 18 - H 32 /534. RY*( 1) C 19 0.93 2.00 0.055 + 43. BD ( 1) C 18 - H 32 /537. RY*( 4) C 19 0.39 2.21 0.037 + 43. BD ( 1) C 18 - H 32 /625. RY*( 1) H 33 0.28 1.95 0.030 + 43. BD ( 1) C 18 - H 32 /648. BD*( 1) C 8 - C 19 2.37 1.01 0.062 + 43. BD ( 1) C 18 - H 32 /651. BD*( 1) C 10 - C 11 2.51 1.03 0.064 + 44. BD ( 1) C 19 - H 33 /248. RY*( 1) C 8 0.53 1.74 0.039 + 44. BD ( 1) C 19 - H 33 /249. RY*( 2) C 8 0.53 2.09 0.042 + 44. BD ( 1) C 19 - H 33 /250. RY*( 3) C 8 0.60 2.37 0.048 + 44. BD ( 1) C 19 - H 33 /508. RY*( 1) C 18 1.12 2.06 0.061 + 44. BD ( 1) C 19 - H 33 /646. BD*( 1) C 8 - C 9 2.36 1.01 0.062 + 44. BD ( 1) C 19 - H 33 /655. BD*( 1) C 11 - C 18 2.49 1.04 0.064 + 45. CR ( 1) C 1 / 92. RY*( 1) C 2 0.88 11.31 0.126 + 45. CR ( 1) C 1 /248. RY*( 1) C 8 0.89 11.29 0.127 + 45. CR ( 1) C 1 /632. BD*( 1) C 2 - C 3 0.42 10.55 0.085 + 45. CR ( 1) C 1 /634. BD*( 1) C 2 - C 7 0.35 10.56 0.077 + 45. CR ( 1) C 1 /646. BD*( 1) C 8 - C 9 0.44 10.55 0.087 + 45. CR ( 1) C 1 /648. BD*( 1) C 8 - C 19 0.36 10.56 0.078 + 46. CR ( 1) C 2 / 68. RY*( 3) C 1 0.46 10.95 0.090 + 46. CR ( 1) C 2 /119. RY*( 2) C 3 0.56 11.28 0.100 + 46. CR ( 1) C 2 /223. RY*( 2) C 7 0.53 11.02 0.096 + 46. CR ( 1) C 2 /631. BD*( 1) C 1 - C 8 0.69 10.58 0.108 + 46. CR ( 1) C 2 /635. BD*( 1) C 3 - C 4 0.25 10.59 0.065 + 47. CR ( 1) C 3 / 93. RY*( 2) C 2 0.50 11.55 0.096 + 47. CR ( 1) C 3 /145. RY*( 2) C 4 0.87 11.31 0.125 + 47. CR ( 1) C 3 /630. BD*( 1) C 1 - C 2 0.36 10.56 0.078 + 47. CR ( 1) C 3 /634. BD*( 1) C 2 - C 7 0.26 10.52 0.067 + 47. CR ( 1) C 3 /637. BD*( 1) C 4 - C 5 0.30 10.56 0.071 + 48. CR ( 1) C 4 /121. RY*( 4) C 3 0.27 11.66 0.071 + 48. CR ( 1) C 4 /122. RY*( 5) C 3 0.31 11.49 0.075 + 48. CR ( 1) C 4 /172. RY*( 3) C 5 0.44 11.61 0.091 + 48. CR ( 1) C 4 /173. RY*( 4) C 5 0.28 11.28 0.071 + 48. CR ( 1) C 4 /566. RY*( 2) H 21 0.26 11.69 0.069 + 48. CR ( 1) C 4 /632. BD*( 1) C 2 - C 3 0.27 10.51 0.068 + 49. CR ( 1) C 5 /145. RY*( 2) C 4 0.47 11.31 0.092 + 49. CR ( 1) C 5 /197. RY*( 2) C 6 0.45 11.53 0.091 + 49. CR ( 1) C 5 /571. RY*( 2) H 22 0.29 11.81 0.073 + 49. CR ( 1) C 5 /635. BD*( 1) C 3 - C 4 0.28 10.58 0.069 + 49. CR ( 1) C 5 /642. BD*( 1) C 6 - C 7 0.27 10.58 0.068 + 50. CR ( 1) C 6 /172. RY*( 3) C 5 0.43 11.61 0.089 + 50. CR ( 1) C 6 /174. RY*( 5) C 5 0.34 11.36 0.078 + 50. CR ( 1) C 6 /222. RY*( 1) C 7 0.31 11.49 0.076 + 50. CR ( 1) C 6 /223. RY*( 2) C 7 0.33 11.00 0.076 + 50. CR ( 1) C 6 /576. RY*( 2) H 23 0.25 11.65 0.069 + 50. CR ( 1) C 6 /634. BD*( 1) C 2 - C 7 0.28 10.52 0.070 + 51. CR ( 1) C 7 / 94. RY*( 3) C 2 0.62 11.85 0.108 + 51. CR ( 1) C 7 /197. RY*( 2) C 6 0.55 11.53 0.100 + 51. CR ( 1) C 7 /199. RY*( 4) C 6 0.31 11.52 0.075 + 51. CR ( 1) C 7 /630. BD*( 1) C 1 - C 2 0.47 10.56 0.089 + 51. CR ( 1) C 7 /632. BD*( 1) C 2 - C 3 0.27 10.52 0.068 + 51. CR ( 1) C 7 /640. BD*( 1) C 5 - C 6 0.30 10.56 0.071 + 52. CR ( 1) C 8 / 68. RY*( 3) C 1 0.47 10.95 0.091 + 52. CR ( 1) C 8 /275. RY*( 2) C 9 0.53 11.33 0.097 + 52. CR ( 1) C 8 /535. RY*( 2) C 19 0.59 11.15 0.103 + 52. CR ( 1) C 8 /630. BD*( 1) C 1 - C 2 0.69 10.57 0.108 + 52. CR ( 1) C 8 /649. BD*( 1) C 9 - C 10 0.26 10.60 0.066 + 53. CR ( 1) C 9 /249. RY*( 2) C 8 0.52 11.60 0.098 + 53. CR ( 1) C 9 /301. RY*( 2) C 10 0.94 11.27 0.130 + 53. CR ( 1) C 9 /631. BD*( 1) C 1 - C 8 0.36 10.57 0.078 + 53. CR ( 1) C 9 /651. BD*( 1) C 10 - C 11 0.35 10.55 0.077 + 54. CR ( 1) C 10 /277. RY*( 4) C 9 0.70 11.33 0.112 + 54. CR ( 1) C 10 /327. RY*( 2) C 11 0.47 11.17 0.092 + 54. CR ( 1) C 10 /328. RY*( 3) C 11 0.27 10.93 0.069 + 54. CR ( 1) C 10 /591. RY*( 2) H 26 0.25 12.33 0.070 + 54. CR ( 1) C 10 /646. BD*( 1) C 8 - C 9 0.29 10.51 0.070 + 54. CR ( 1) C 10 /654. BD*( 1) C 11 - C 12 0.40 10.47 0.082 + 54. CR ( 1) C 10 /655. BD*( 1) C 11 - C 18 0.27 10.54 0.067 + 55. CR ( 1) C 11 /301. RY*( 2) C 10 0.33 11.28 0.077 + 55. CR ( 1) C 11 /352. RY*( 1) C 12 0.50 11.40 0.096 + 55. CR ( 1) C 11 /509. RY*( 2) C 18 0.40 11.38 0.086 + 55. CR ( 1) C 11 /649. BD*( 1) C 9 - C 10 0.28 10.60 0.069 + 55. CR ( 1) C 11 /656. BD*( 1) C 12 - C 13 0.28 10.56 0.069 + 55. CR ( 1) C 11 /658. BD*( 1) C 12 - C 17 0.28 10.56 0.069 + 55. CR ( 1) C 11 /670. BD*( 1) C 18 - C 19 0.27 10.60 0.068 + 56. CR ( 1) C 12 /326. RY*( 1) C 11 0.47 11.45 0.093 + 56. CR ( 1) C 12 /379. RY*( 2) C 13 0.44 11.34 0.089 + 56. CR ( 1) C 12 /483. RY*( 2) C 17 0.44 11.39 0.089 + 56. CR ( 1) C 12 /651. BD*( 1) C 10 - C 11 0.28 10.55 0.069 + 56. CR ( 1) C 12 /655. BD*( 1) C 11 - C 18 0.28 10.55 0.069 + 56. CR ( 1) C 12 /659. BD*( 1) C 13 - C 14 0.26 10.58 0.067 + 56. CR ( 1) C 12 /666. BD*( 1) C 16 - C 17 0.26 10.58 0.067 + 57. CR ( 1) C 13 /352. RY*( 1) C 12 0.27 11.39 0.070 + 57. CR ( 1) C 13 /353. RY*( 2) C 12 0.55 11.21 0.099 + 57. CR ( 1) C 13 /405. RY*( 2) C 14 0.77 11.34 0.118 + 57. CR ( 1) C 13 /596. RY*( 2) H 27 0.25 12.31 0.070 + 57. CR ( 1) C 13 /654. BD*( 1) C 11 - C 12 0.42 10.47 0.084 + 57. CR ( 1) C 13 /658. BD*( 1) C 12 - C 17 0.29 10.55 0.070 + 57. CR ( 1) C 13 /661. BD*( 1) C 14 - C 15 0.28 10.56 0.069 + 58. CR ( 1) C 14 /379. RY*( 2) C 13 0.54 11.33 0.099 + 58. CR ( 1) C 14 /431. RY*( 2) C 15 0.44 11.64 0.091 + 58. CR ( 1) C 14 /601. RY*( 2) H 28 0.27 11.74 0.071 + 58. CR ( 1) C 14 /656. BD*( 1) C 12 - C 13 0.31 10.55 0.073 + 58. CR ( 1) C 14 /664. BD*( 1) C 15 - C 16 0.25 10.56 0.065 + 59. CR ( 1) C 15 /405. RY*( 2) C 14 0.51 11.34 0.096 + 59. CR ( 1) C 15 /457. RY*( 2) C 16 0.51 11.34 0.096 + 59. CR ( 1) C 15 /606. RY*( 2) H 29 0.28 11.79 0.073 + 59. CR ( 1) C 15 /659. BD*( 1) C 13 - C 14 0.28 10.57 0.068 + 59. CR ( 1) C 15 /666. BD*( 1) C 16 - C 17 0.28 10.57 0.068 + 60. CR ( 1) C 16 /431. RY*( 2) C 15 0.44 11.64 0.091 + 60. CR ( 1) C 16 /433. RY*( 4) C 15 0.32 11.43 0.076 + 60. CR ( 1) C 16 /483. RY*( 2) C 17 0.55 11.38 0.100 + 60. CR ( 1) C 16 /611. RY*( 2) H 30 0.27 11.74 0.072 + 60. CR ( 1) C 16 /658. BD*( 1) C 12 - C 17 0.31 10.55 0.073 + 60. CR ( 1) C 16 /661. BD*( 1) C 14 - C 15 0.25 10.56 0.065 + 61. CR ( 1) C 17 /352. RY*( 1) C 12 0.27 11.39 0.070 + 61. CR ( 1) C 17 /353. RY*( 2) C 12 0.55 11.21 0.099 + 61. CR ( 1) C 17 /457. RY*( 2) C 16 0.77 11.34 0.118 + 61. CR ( 1) C 17 /654. BD*( 1) C 11 - C 12 0.41 10.47 0.084 + 61. CR ( 1) C 17 /656. BD*( 1) C 12 - C 13 0.29 10.55 0.070 + 61. CR ( 1) C 17 /664. BD*( 1) C 15 - C 16 0.28 10.56 0.069 + 62. CR ( 1) C 18 /326. RY*( 1) C 11 0.26 11.44 0.069 + 62. CR ( 1) C 18 /327. RY*( 2) C 11 0.44 11.17 0.089 + 62. CR ( 1) C 18 /328. RY*( 3) C 11 0.25 10.93 0.066 + 62. CR ( 1) C 18 /534. RY*( 1) C 19 0.31 11.50 0.076 + 62. CR ( 1) C 18 /535. RY*( 2) C 19 0.49 11.13 0.094 + 62. CR ( 1) C 18 /648. BD*( 1) C 8 - C 19 0.30 10.51 0.072 + 62. CR ( 1) C 18 /651. BD*( 1) C 10 - C 11 0.27 10.54 0.067 + 62. CR ( 1) C 18 /654. BD*( 1) C 11 - C 12 0.40 10.47 0.083 + 63. CR ( 1) C 19 /250. RY*( 3) C 8 0.63 11.88 0.109 + 63. CR ( 1) C 19 /509. RY*( 2) C 18 0.62 11.37 0.106 + 63. CR ( 1) C 19 /631. BD*( 1) C 1 - C 8 0.47 10.57 0.090 + 63. CR ( 1) C 19 /655. BD*( 1) C 11 - C 18 0.35 10.54 0.077 + 64. LP ( 1) C 1 / 92. RY*( 1) C 2 0.59 1.51 0.040 + 64. LP ( 1) C 1 / 93. RY*( 2) C 2 0.67 1.78 0.046 + 64. LP ( 1) C 1 /248. RY*( 1) C 8 0.71 1.49 0.043 + 64. LP ( 1) C 1 /249. RY*( 2) C 8 0.62 1.83 0.045 + 64. LP ( 1) C 1 /632. BD*( 1) C 2 - C 3 7.01 0.75 0.095 + 64. LP ( 1) C 1 /633. BD*( 2) C 2 - C 3 3.86 0.27 0.044 + 64. LP ( 1) C 1 /634. BD*( 1) C 2 - C 7 1.20 0.75 0.039 + 64. LP ( 1) C 1 /642. BD*( 1) C 6 - C 7 0.27 0.81 0.019 + 64. LP ( 1) C 1 /646. BD*( 1) C 8 - C 9 7.49 0.75 0.098 + 64. LP ( 1) C 1 /647. BD*( 2) C 8 - C 9 3.07 0.27 0.040 + 64. LP ( 1) C 1 /648. BD*( 1) C 8 - C 19 1.34 0.75 0.042 + 64. LP ( 1) C 1 /670. BD*( 1) C 18 - C 19 0.27 0.82 0.020 + 65. LP ( 2) C 1 / 67. RY*( 2) C 1 0.56 0.82 0.032 + 65. LP ( 2) C 1 / 95. RY*( 4) C 2 0.94 1.60 0.058 + 65. LP ( 2) C 1 /251. RY*( 4) C 8 1.00 1.50 0.058 + 65. LP ( 2) C 1 /632. BD*( 1) C 2 - C 3 1.27 0.65 0.042 + 65. LP ( 2) C 1 /633. BD*( 2) C 2 - C 3 39.43 0.17 0.104 + 65. LP ( 2) C 1 /634. BD*( 1) C 2 - C 7 1.16 0.65 0.040 + 65. LP ( 2) C 1 /646. BD*( 1) C 8 - C 9 1.03 0.64 0.038 + 65. LP ( 2) C 1 /647. BD*( 2) C 8 - C 9 43.15 0.17 0.109 + 65. LP ( 2) C 1 /648. BD*( 1) C 8 - C 19 0.97 0.65 0.037 + 633. BD*( 2) C 2 - C 3 / 98. RY*( 7) C 2 0.32 1.31 0.052 + 633. BD*( 2) C 2 - C 3 /120. RY*( 3) C 3 0.86 0.68 0.062 + 638. BD*( 2) C 4 - C 5 /147. RY*( 4) C 4 0.88 0.80 0.074 + 638. BD*( 2) C 4 - C 5 /171. RY*( 2) C 5 1.13 0.43 0.062 + 643. BD*( 2) C 6 - C 7 /198. RY*( 3) C 6 0.80 0.52 0.064 + 643. BD*( 2) C 6 - C 7 /224. RY*( 3) C 7 0.33 0.72 0.048 + 647. BD*( 2) C 8 - C 9 /276. RY*( 3) C 9 1.00 0.64 0.064 + 647. BD*( 2) C 8 - C 9 /536. RY*( 3) C 19 0.33 0.59 0.035 + 647. BD*( 2) C 8 - C 9 /671. BD*( 2) C 18 - C 19 127.10 0.01 0.074 + 652. BD*( 2) C 10 - C 11 /302. RY*( 3) C 10 0.99 1.06 0.088 + 652. BD*( 2) C 10 - C 11 /328. RY*( 3) C 11 0.27 0.89 0.042 + 652. BD*( 2) C 10 - C 11 /658. BD*( 1) C 12 - C 17 0.27 0.51 0.031 + 657. BD*( 2) C 12 - C 13 /380. RY*( 3) C 13 0.85 0.66 0.069 + 657. BD*( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.31 0.49 0.035 + 662. BD*( 2) C 14 - C 15 /406. RY*( 3) C 14 1.13 0.49 0.071 + 662. BD*( 2) C 14 - C 15 /432. RY*( 3) C 15 1.19 0.43 0.068 + 667. BD*( 2) C 16 - C 17 /458. RY*( 3) C 16 1.12 0.48 0.072 + 667. BD*( 2) C 16 - C 17 /484. RY*( 3) C 17 0.51 0.61 0.055 + 671. BD*( 2) C 18 - C 19 /513. RY*( 6) C 18 0.31 1.65 0.073 + 671. BD*( 2) C 18 - C 19 /536. RY*( 3) C 19 0.53 0.58 0.056 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (C19H14) + 1. BD ( 1) C 1 - C 2 0.98996 -0.72370 648(v),635(v),642(v),632(g) + 634(g),250(v),222(v),118(v) + 249(v) + 2. BD ( 1) C 1 - C 8 0.98993 -0.72767 634(v),649(v),646(g),648(g) + 670(v),94(v),274(v),534(v) + 93(v) + 3. BD ( 1) C 2 - C 3 0.98889 -0.68920 639(v),645(v),630(g),634(g) + 635(g),144(v),631(v),222(v) + 145(v),66(v) + 4. BD ( 2) C 2 - C 3 0.80494 -0.25180 638(v),643(v),224(v),67(v) + 633(g) + 5. BD ( 1) C 2 - C 7 0.98910 -0.69271 631(v),644(v),636(v),630(g) + 632(g),642(g),197(v),196(v) + 66(v),118(v) + 6. BD ( 1) C 3 - C 4 0.99211 -0.71733 630(v),641(v),637(g),632(g) + 92(v),170(v),172(v),94(v) + 639(g),636(g),97(v) + 7. BD ( 1) C 3 - H 20 0.98997 -0.52587 634(v),637(v),92(v),144(v) + 8. BD ( 1) C 4 - C 5 0.99164 -0.70623 636(v),644(v),635(g),640(g) + 196(v),119(v),121(v),118(v) + 197(v) + 9. BD ( 2) C 4 - C 5 0.85062 -0.25870 643(v),633(v),198(v),638(g) + 120(v) + 10. BD ( 1) C 4 - H 21 0.98869 -0.51971 632(v),640(v),118(v),170(v) + 565(g),560(r),570(r) + 11. BD ( 1) C 5 - C 6 0.99162 -0.70587 639(v),645(v),642(g),637(g) + 223(v),145(v),144(v),224(v) + 222(v) + 12. BD ( 1) C 5 - H 22 0.98918 -0.52361 635(v),642(v),144(v),196(v) + 570(g) + 13. BD ( 1) C 6 - C 7 0.99194 -0.71586 630(v),641(v),640(g),634(g) + 92(v),170(v),172(v),96(v) + 93(v),644(g),645(g) + 14. BD ( 2) C 6 - C 7 0.87472 -0.26200 633(v),638(v),171(v) + 15. BD ( 1) C 6 - H 23 0.98850 -0.51936 634(v),637(v),222(v),170(v) + 225(v) + 16. BD ( 1) C 7 - H 24 0.98849 -0.51949 632(v),640(v),196(v),92(v) + 94(v),93(v),575(r),580(g) + 17. BD ( 1) C 8 - C 9 0.98873 -0.68707 653(v),673(v),631(g),649(g) + 648(g),300(v),534(v),301(v) + 630(v),66(v) + 18. BD ( 2) C 8 - C 9 0.79724 -0.25047 652(v),671(v),304(v),536(v) + 647(g),67(v) + 19. BD ( 1) C 8 - C 19 0.98882 -0.69062 630(v),672(v),631(g),650(v) + 646(g),670(g),509(v),508(v) + 66(v),274(v) + 20. BD ( 1) C 9 - C 10 0.99150 -0.72001 654(v),631(v),651(g),646(g) + 326(v),248(v),250(v),653(g) + 650(g) + 21. BD ( 1) C 9 - H 25 0.98970 -0.52509 651(v),648(v),300(v),248(v) + 22. BD ( 1) C 10 - C 11 0.98769 -0.69581 672(v),650(v),656(v),649(g) + 655(g),353(v),654(g),508(v) + 275(v),274(v) + 23. BD ( 2) C 10 - C 11 0.83040 -0.25345 671(v),657(v),647(v),510(v) + 656(v),652(g),658(v),354(v) + 276(v) + 24. BD ( 1) C 10 - H 26 0.98876 -0.51983 655(v),646(v),326(v),274(v) + 25. BD ( 1) C 11 - C 12 0.98657 -0.65487 649(v),666(v),659(v),670(v) + 300(v),656(g),658(g),655(g) + 651(g),482(v),378(v),508(v) + 26. BD ( 1) C 11 - C 18 0.98767 -0.69570 653(v),673(v),658(v),670(g) + 651(g),535(v),353(v),654(g) + 657(v) + 27. BD ( 1) C 12 - C 13 0.98800 -0.69698 669(v),663(v),651(v),658(g) + 659(g),327(v),654(g),404(v) + 482(v),405(v) + 28. BD ( 2) C 12 - C 13 0.81678 -0.24974 662(v),667(v),652(v),484(v) + 406(v),651(v),655(v) + 29. BD ( 1) C 12 - C 17 0.98796 -0.69707 660(v),668(v),655(v),656(g) + 666(g),327(v),654(g),456(v) + 378(v),457(v) + 30. BD ( 1) C 13 - C 14 0.99103 -0.70816 654(v),665(v),656(g),661(g) + 352(v),430(v),431(v),660(g) + 663(g),355(v) + 31. BD ( 1) C 13 - H 27 0.98896 -0.52037 658(v),661(v),352(v),404(v) + 32. BD ( 1) C 14 - C 15 0.99146 -0.70569 668(v),660(v),659(g),664(g) + 379(v),457(v),378(v),456(v) + 665(g),663(g) + 33. BD ( 2) C 14 - C 15 0.83339 -0.25367 667(v),657(v),458(v),380(v) + 34. BD ( 1) C 14 - H 28 0.98870 -0.51869 656(v),664(v),378(v),430(v) + 600(g),595(r),605(r) + 35. BD ( 1) C 15 - C 16 0.99146 -0.70571 663(v),669(v),666(g),661(g) + 483(v),405(v),482(v),404(v) + 665(g),668(g) + 36. BD ( 1) C 15 - H 29 0.98897 -0.52026 666(v),659(v),404(v),456(v) + 605(g) + 37. BD ( 1) C 16 - C 17 0.99104 -0.70827 654(v),665(v),658(g),664(g) + 352(v),430(v),431(v),669(g) + 668(g) + 38. BD ( 2) C 16 - C 17 0.84074 -0.25472 657(v),662(v),432(v),358(v) + 39. BD ( 1) C 16 - H 30 0.98870 -0.51879 658(v),661(v),482(v),430(v) + 610(g),615(r),605(r) + 40. BD ( 1) C 17 - H 31 0.98896 -0.52059 656(v),664(v),352(v),456(v) + 41. BD ( 1) C 18 - C 19 0.99139 -0.71850 654(v),631(v),655(g),648(g) + 326(v),248(v),249(v),672(g) + 673(g) + 42. BD ( 2) C 18 - C 19 0.88116 -0.26292 647(v),652(v) + 43. BD ( 1) C 18 - H 32 0.98736 -0.51736 651(v),648(v),326(v),534(v) + 329(v),537(v),625(r) + 44. BD ( 1) C 19 - H 33 0.98818 -0.51883 655(v),646(v),508(v),250(v) + 248(v),249(v) + 45. CR ( 1) C 1 0.99959 -10.06201 248(v),92(v),646(v),632(v) + 648(v),634(v) + 46. CR ( 1) C 2 0.99952 -10.03855 631(v),119(v),223(v),68(v) + 635(v) + 47. CR ( 1) C 3 0.99957 -10.03018 145(v),93(v),630(v),637(v) + 634(v) + 48. CR ( 1) C 4 0.99960 -10.02361 172(v),122(v),173(v),632(v) + 121(v),566(v) + 49. CR ( 1) C 5 0.99960 -10.02699 145(v),197(v),571(v),635(v) + 642(v) + 50. CR ( 1) C 6 0.99960 -10.02290 172(v),174(v),223(v),222(v) + 634(v),576(v) + 51. CR ( 1) C 7 0.99958 -10.02753 94(v),197(v),630(v),199(v) + 640(v),632(v) + 52. CR ( 1) C 8 0.99952 -10.03750 630(v),535(v),275(v),68(v) + 649(v) + 53. CR ( 1) C 9 0.99957 -10.02981 301(v),249(v),631(v),651(v) + 648(v) + 54. CR ( 1) C 10 0.99955 -10.02187 277(v),327(v),654(v),646(v) + 655(v),328(v),591(v) + 55. CR ( 1) C 11 0.99954 -10.03296 352(v),509(v),301(v),656(v) + 658(v),649(v),670(v) + 56. CR ( 1) C 12 0.99953 -10.02915 326(v),379(v),483(v),655(v) + 651(v),666(v),659(v) + 57. CR ( 1) C 13 0.99955 -10.02130 405(v),353(v),654(v),658(v) + 661(v),352(v),596(v) + 58. CR ( 1) C 14 0.99960 -10.02183 379(v),431(v),656(v),601(v) + 664(v) + 59. CR ( 1) C 15 0.99959 -10.02188 405(v),457(v),606(v),666(v) + 659(v) + 60. CR ( 1) C 16 0.99960 -10.02188 483(v),431(v),433(v),658(v) + 611(v),661(v) + 61. CR ( 1) C 17 0.99955 -10.02142 457(v),353(v),654(v),656(v) + 664(v),352(v) + 62. CR ( 1) C 18 0.99955 -10.02100 535(v),327(v),654(v),534(v) + 648(v),651(v),326(v),328(v) + 63. CR ( 1) C 19 0.99958 -10.02715 250(v),509(v),631(v),655(v) + 646(v) + 64. LP ( 1) C 1 0.91022 -0.26012 646(v),632(v),633(v),647(v) + 648(v),634(v),248(v),93(v) + 249(v),92(v),670(r),642(r) + 65. LP ( 2) C 1 0.72037 -0.15534 647(v),633(v),632(v),634(v) + 251(v),646(v),648(v),95(v) + 67(g) + 66. RY*( 1) C 1 0.00342 0.69339 + 67. RY*( 2) C 1 0.00196 0.66453 + 68. RY*( 3) C 1 0.00090 0.91536 + 69. RY*( 4) C 1 0.00034 2.47088 + 70. RY*( 5) C 1 0.00014 2.68457 + 71. RY*( 6) C 1 0.00011 1.85329 + 72. RY*( 7) C 1 0.00006 1.95266 + 73. RY*( 8) C 1 0.00006 2.35309 + 74. RY*( 9) C 1 0.00003 2.24147 + 75. RY*( 10) C 1 0.00003 2.45282 + 76. RY*( 11) C 1 0.00001 3.19707 + 77. RY*( 12) C 1 0.00001 2.83533 + 78. RY*( 13) C 1 0.00000 2.88819 + 79. RY*( 14) C 1 0.00000 3.12050 + 80. RY*( 15) C 1 0.00000 21.00933 + 81. RY*( 16) C 1 0.00000 3.26590 + 82. RY*( 17) C 1 0.00001 3.44245 + 83. RY*( 18) C 1 0.00001 3.34031 + 84. RY*( 19) C 1 0.00001 2.43394 + 85. RY*( 20) C 1 0.00000 3.18245 + 86. RY*( 21) C 1 0.00001 3.69969 + 87. RY*( 22) C 1 0.00000 2.94625 + 88. RY*( 23) C 1 0.00000 3.17803 + 89. RY*( 24) C 1 0.00001 3.29100 + 90. RY*( 25) C 1 0.00001 3.93169 + 91. RY*( 26) C 1 0.00001 3.63457 + 92. RY*( 1) C 2 0.00414 1.25115 + 93. RY*( 2) C 2 0.00171 1.52070 + 94. RY*( 3) C 2 0.00147 1.82375 + 95. RY*( 4) C 2 0.00105 1.44403 + 96. RY*( 5) C 2 0.00057 2.08666 + 97. RY*( 6) C 2 0.00050 1.50177 + 98. RY*( 7) C 2 0.00037 1.32129 + 99. RY*( 8) C 2 0.00023 3.10548 + 100. RY*( 9) C 2 0.00013 1.63831 + 101. RY*( 10) C 2 0.00008 2.44735 + 102. RY*( 11) C 2 0.00007 2.14135 + 103. RY*( 12) C 2 0.00004 2.26329 + 104. RY*( 13) C 2 0.00005 2.21866 + 105. RY*( 14) C 2 0.00002 2.39889 + 106. RY*( 15) C 2 0.00002 2.79747 + 107. RY*( 16) C 2 0.00001 1.74403 + 108. RY*( 17) C 2 0.00000 3.16596 + 109. RY*( 18) C 2 0.00001 1.48878 + 110. RY*( 19) C 2 0.00000 21.22589 + 111. RY*( 20) C 2 0.00000 3.48910 + 112. RY*( 21) C 2 0.00000 3.51649 + 113. RY*( 22) C 2 0.00000 3.49684 + 114. RY*( 23) C 2 0.00000 3.51509 + 115. RY*( 24) C 2 0.00000 3.61564 + 116. RY*( 25) C 2 0.00000 3.83568 + 117. RY*( 26) C 2 0.00000 4.08654 + 118. RY*( 1) C 3 0.00235 1.58795 + 119. RY*( 2) C 3 0.00127 1.24233 + 120. RY*( 3) C 3 0.00100 0.69012 + 121. RY*( 4) C 3 0.00077 1.63458 + 122. RY*( 5) C 3 0.00028 1.46613 + 123. RY*( 6) C 3 0.00026 1.69163 + 124. RY*( 7) C 3 0.00017 2.84806 + 125. RY*( 8) C 3 0.00017 1.24761 + 126. RY*( 9) C 3 0.00009 1.43437 + 127. RY*( 10) C 3 0.00005 2.48362 + 128. RY*( 11) C 3 0.00003 3.31729 + 129. RY*( 12) C 3 0.00001 2.20444 + 130. RY*( 13) C 3 0.00001 2.07829 + 131. RY*( 14) C 3 0.00000 1.45677 + 132. RY*( 15) C 3 0.00000 2.98119 + 133. RY*( 16) C 3 0.00001 1.92932 + 134. RY*( 17) C 3 0.00001 3.61059 + 135. RY*( 18) C 3 0.00001 3.16577 + 136. RY*( 19) C 3 0.00000 3.20531 + 137. RY*( 20) C 3 0.00000 3.39687 + 138. RY*( 21) C 3 0.00000 3.17983 + 139. RY*( 22) C 3 0.00000 3.36774 + 140. RY*( 23) C 3 0.00000 3.50859 + 141. RY*( 24) C 3 0.00000 3.39318 + 142. RY*( 25) C 3 0.00000 21.31076 + 143. RY*( 26) C 3 0.00001 3.91875 + 144. RY*( 1) C 4 0.00263 1.48602 + 145. RY*( 2) C 4 0.00105 1.28344 + 146. RY*( 3) C 4 0.00050 1.06896 + 147. RY*( 4) C 4 0.00046 0.81016 + 148. RY*( 5) C 4 0.00025 1.99386 + 149. RY*( 6) C 4 0.00026 2.60045 + 150. RY*( 7) C 4 0.00008 1.73429 + 151. RY*( 8) C 4 0.00004 1.74747 + 152. RY*( 9) C 4 0.00003 2.55282 + 153. RY*( 10) C 4 0.00002 1.91297 + 154. RY*( 11) C 4 0.00002 2.01556 + 155. RY*( 12) C 4 0.00000 1.57377 + 156. RY*( 13) C 4 0.00000 1.63770 + 157. RY*( 14) C 4 0.00001 1.80251 + 158. RY*( 15) C 4 0.00000 3.09523 + 159. RY*( 16) C 4 0.00000 21.21632 + 160. RY*( 17) C 4 0.00001 3.08459 + 161. RY*( 18) C 4 0.00000 1.96418 + 162. RY*( 19) C 4 0.00000 3.09558 + 163. RY*( 20) C 4 0.00000 3.40237 + 164. RY*( 21) C 4 0.00000 3.65241 + 165. RY*( 22) C 4 0.00000 3.29721 + 166. RY*( 23) C 4 0.00000 3.51396 + 167. RY*( 24) C 4 0.00000 3.57585 + 168. RY*( 25) C 4 0.00000 3.73764 + 169. RY*( 26) C 4 0.00000 3.91628 + 170. RY*( 1) C 5 0.00266 1.52619 + 171. RY*( 2) C 5 0.00134 0.44581 + 172. RY*( 3) C 5 0.00114 1.58806 + 173. RY*( 4) C 5 0.00036 1.25158 + 174. RY*( 5) C 5 0.00033 1.34063 + 175. RY*( 6) C 5 0.00015 3.25270 + 176. RY*( 7) C 5 0.00010 1.76510 + 177. RY*( 8) C 5 0.00003 3.03297 + 178. RY*( 9) C 5 0.00003 2.16932 + 179. RY*( 10) C 5 0.00001 1.82139 + 180. RY*( 11) C 5 0.00000 2.15700 + 181. RY*( 12) C 5 0.00000 1.20000 + 182. RY*( 13) C 5 0.00000 3.10831 + 183. RY*( 14) C 5 0.00000 1.78291 + 184. RY*( 15) C 5 0.00000 2.86182 + 185. RY*( 16) C 5 0.00001 1.90462 + 186. RY*( 17) C 5 0.00000 1.57534 + 187. RY*( 18) C 5 0.00000 2.42753 + 188. RY*( 19) C 5 0.00000 21.37511 + 189. RY*( 20) C 5 0.00000 3.37287 + 190. RY*( 21) C 5 0.00000 3.38569 + 191. RY*( 22) C 5 0.00000 3.45009 + 192. RY*( 23) C 5 0.00000 3.53859 + 193. RY*( 24) C 5 0.00000 3.53706 + 194. RY*( 25) C 5 0.00001 3.80264 + 195. RY*( 26) C 5 0.00000 3.84303 + 196. RY*( 1) C 6 0.00270 1.54541 + 197. RY*( 2) C 6 0.00113 1.50430 + 198. RY*( 3) C 6 0.00044 0.54315 + 199. RY*( 4) C 6 0.00042 1.48970 + 200. RY*( 5) C 6 0.00035 1.22031 + 201. RY*( 6) C 6 0.00026 2.87614 + 202. RY*( 7) C 6 0.00009 1.83761 + 203. RY*( 8) C 6 0.00005 1.63553 + 204. RY*( 9) C 6 0.00003 1.43796 + 205. RY*( 10) C 6 0.00003 2.12076 + 206. RY*( 11) C 6 0.00001 3.18854 + 207. RY*( 12) C 6 0.00002 2.95797 + 208. RY*( 13) C 6 0.00000 3.09425 + 209. RY*( 14) C 6 0.00001 2.29055 + 210. RY*( 15) C 6 0.00000 1.86622 + 211. RY*( 16) C 6 0.00000 1.59157 + 212. RY*( 17) C 6 0.00000 20.99802 + 213. RY*( 18) C 6 0.00000 1.25104 + 214. RY*( 19) C 6 0.00000 3.29273 + 215. RY*( 20) C 6 0.00000 3.39603 + 216. RY*( 21) C 6 0.00000 3.40402 + 217. RY*( 22) C 6 0.00000 3.48409 + 218. RY*( 23) C 6 0.00000 3.57896 + 219. RY*( 24) C 6 0.00000 3.35343 + 220. RY*( 25) C 6 0.00000 3.76124 + 221. RY*( 26) C 6 0.00000 3.98209 + 222. RY*( 1) C 7 0.00270 1.46470 + 223. RY*( 2) C 7 0.00125 0.97986 + 224. RY*( 3) C 7 0.00103 0.74295 + 225. RY*( 4) C 7 0.00053 1.52519 + 226. RY*( 5) C 7 0.00031 1.61055 + 227. RY*( 6) C 7 0.00020 1.84971 + 228. RY*( 7) C 7 0.00016 2.92449 + 229. RY*( 8) C 7 0.00014 1.29989 + 230. RY*( 9) C 7 0.00005 1.97622 + 231. RY*( 10) C 7 0.00003 2.57180 + 232. RY*( 11) C 7 0.00001 3.32204 + 233. RY*( 12) C 7 0.00001 1.75000 + 234. RY*( 13) C 7 0.00001 2.34969 + 235. RY*( 14) C 7 0.00001 2.82737 + 236. RY*( 15) C 7 0.00000 3.31041 + 237. RY*( 16) C 7 0.00000 1.71651 + 238. RY*( 17) C 7 0.00000 20.97474 + 239. RY*( 18) C 7 0.00000 1.75211 + 240. RY*( 19) C 7 0.00000 2.89946 + 241. RY*( 20) C 7 0.00000 3.36734 + 242. RY*( 21) C 7 0.00000 3.52323 + 243. RY*( 22) C 7 0.00000 3.19855 + 244. RY*( 23) C 7 0.00000 3.44663 + 245. RY*( 24) C 7 0.00000 3.49789 + 246. RY*( 25) C 7 0.00001 3.73378 + 247. RY*( 26) C 7 0.00001 4.10681 + 248. RY*( 1) C 8 0.00398 1.22512 + 249. RY*( 2) C 8 0.00173 1.56998 + 250. RY*( 3) C 8 0.00153 1.85576 + 251. RY*( 4) C 8 0.00110 1.34417 + 252. RY*( 5) C 8 0.00051 2.07719 + 253. RY*( 6) C 8 0.00045 1.53833 + 254. RY*( 7) C 8 0.00039 1.42737 + 255. RY*( 8) C 8 0.00022 3.08999 + 256. RY*( 9) C 8 0.00012 1.84744 + 257. RY*( 10) C 8 0.00010 2.03677 + 258. RY*( 11) C 8 0.00006 2.09402 + 259. RY*( 12) C 8 0.00004 1.70122 + 260. RY*( 13) C 8 0.00003 2.63329 + 261. RY*( 14) C 8 0.00002 2.18034 + 262. RY*( 15) C 8 0.00001 3.32494 + 263. RY*( 16) C 8 0.00001 1.98630 + 264. RY*( 17) C 8 0.00000 21.30237 + 265. RY*( 18) C 8 0.00001 1.84981 + 266. RY*( 19) C 8 0.00001 2.57761 + 267. RY*( 20) C 8 0.00000 3.56661 + 268. RY*( 21) C 8 0.00000 3.64825 + 269. RY*( 22) C 8 0.00000 3.45154 + 270. RY*( 23) C 8 0.00000 3.59136 + 271. RY*( 24) C 8 0.00000 3.64090 + 272. RY*( 25) C 8 0.00000 4.06053 + 273. RY*( 26) C 8 0.00000 3.96740 + 274. RY*( 1) C 9 0.00192 1.54433 + 275. RY*( 2) C 9 0.00136 1.28782 + 276. RY*( 3) C 9 0.00101 0.64949 + 277. RY*( 4) C 9 0.00063 1.30887 + 278. RY*( 5) C 9 0.00022 1.68094 + 279. RY*( 6) C 9 0.00020 2.17586 + 280. RY*( 7) C 9 0.00018 1.68211 + 281. RY*( 8) C 9 0.00015 1.80707 + 282. RY*( 9) C 9 0.00007 2.50251 + 283. RY*( 10) C 9 0.00004 2.62005 + 284. RY*( 11) C 9 0.00001 2.40633 + 285. RY*( 12) C 9 0.00001 1.75290 + 286. RY*( 13) C 9 0.00002 2.74630 + 287. RY*( 14) C 9 0.00001 2.16457 + 288. RY*( 15) C 9 0.00002 3.17186 + 289. RY*( 16) C 9 0.00000 21.02576 + 290. RY*( 17) C 9 0.00000 2.25929 + 291. RY*( 18) C 9 0.00000 3.15441 + 292. RY*( 19) C 9 0.00000 2.85409 + 293. RY*( 20) C 9 0.00000 3.46359 + 294. RY*( 21) C 9 0.00000 3.48309 + 295. RY*( 22) C 9 0.00000 3.25508 + 296. RY*( 23) C 9 0.00000 3.38217 + 297. RY*( 24) C 9 0.00000 3.51225 + 298. RY*( 25) C 9 0.00000 3.69432 + 299. RY*( 26) C 9 0.00001 3.47241 + 300. RY*( 1) C 10 0.00214 1.54785 + 301. RY*( 2) C 10 0.00103 1.24458 + 302. RY*( 3) C 10 0.00077 1.07905 + 303. RY*( 4) C 10 0.00040 1.50119 + 304. RY*( 5) C 10 0.00028 1.68277 + 305. RY*( 6) C 10 0.00023 1.73605 + 306. RY*( 7) C 10 0.00013 2.11063 + 307. RY*( 8) C 10 0.00008 1.81340 + 308. RY*( 9) C 10 0.00005 2.60350 + 309. RY*( 10) C 10 0.00002 2.56523 + 310. RY*( 11) C 10 0.00002 2.32181 + 311. RY*( 12) C 10 0.00002 2.27547 + 312. RY*( 13) C 10 0.00003 1.73197 + 313. RY*( 14) C 10 0.00001 2.68261 + 314. RY*( 15) C 10 0.00000 3.37537 + 315. RY*( 16) C 10 0.00000 21.24531 + 316. RY*( 17) C 10 0.00000 1.59090 + 317. RY*( 18) C 10 0.00001 2.32900 + 318. RY*( 19) C 10 0.00000 3.29803 + 319. RY*( 20) C 10 0.00000 3.49130 + 320. RY*( 21) C 10 0.00000 3.55709 + 321. RY*( 22) C 10 0.00000 3.25607 + 322. RY*( 23) C 10 0.00000 3.50648 + 323. RY*( 24) C 10 0.00000 3.59920 + 324. RY*( 25) C 10 0.00000 3.93633 + 325. RY*( 26) C 10 0.00000 3.38283 + 326. RY*( 1) C 11 0.00333 1.41763 + 327. RY*( 2) C 11 0.00237 1.14724 + 328. RY*( 3) C 11 0.00097 0.90945 + 329. RY*( 4) C 11 0.00060 2.69600 + 330. RY*( 5) C 11 0.00042 2.03521 + 331. RY*( 6) C 11 0.00028 1.86801 + 332. RY*( 7) C 11 0.00023 1.93171 + 333. RY*( 8) C 11 0.00021 2.61088 + 334. RY*( 9) C 11 0.00013 1.92025 + 335. RY*( 10) C 11 0.00008 2.15608 + 336. RY*( 11) C 11 0.00009 2.31701 + 337. RY*( 12) C 11 0.00004 2.92927 + 338. RY*( 13) C 11 0.00004 1.80186 + 339. RY*( 14) C 11 0.00002 2.86677 + 340. RY*( 15) C 11 0.00002 1.80768 + 341. RY*( 16) C 11 0.00001 2.81305 + 342. RY*( 17) C 11 0.00000 21.54621 + 343. RY*( 18) C 11 0.00001 1.43768 + 344. RY*( 19) C 11 0.00001 3.48361 + 345. RY*( 20) C 11 0.00000 3.45041 + 346. RY*( 21) C 11 0.00000 3.75527 + 347. RY*( 22) C 11 0.00000 3.48489 + 348. RY*( 23) C 11 0.00000 3.68520 + 349. RY*( 24) C 11 0.00001 3.82589 + 350. RY*( 25) C 11 0.00001 3.88421 + 351. RY*( 26) C 11 0.00000 4.05502 + 352. RY*( 1) C 12 0.00341 1.36886 + 353. RY*( 2) C 12 0.00225 1.19292 + 354. RY*( 3) C 12 0.00075 0.94866 + 355. RY*( 4) C 12 0.00052 1.96718 + 356. RY*( 5) C 12 0.00041 2.55171 + 357. RY*( 6) C 12 0.00031 2.34226 + 358. RY*( 7) C 12 0.00027 2.69988 + 359. RY*( 8) C 12 0.00021 1.67215 + 360. RY*( 9) C 12 0.00012 1.97567 + 361. RY*( 10) C 12 0.00010 1.98209 + 362. RY*( 11) C 12 0.00007 2.72087 + 363. RY*( 12) C 12 0.00007 2.81628 + 364. RY*( 13) C 12 0.00002 2.03927 + 365. RY*( 14) C 12 0.00002 2.70531 + 366. RY*( 15) C 12 0.00001 2.75145 + 367. RY*( 16) C 12 0.00001 1.43250 + 368. RY*( 17) C 12 0.00000 21.36881 + 369. RY*( 18) C 12 0.00000 2.31547 + 370. RY*( 19) C 12 0.00000 2.83789 + 371. RY*( 20) C 12 0.00000 3.45745 + 372. RY*( 21) C 12 0.00000 3.68323 + 373. RY*( 22) C 12 0.00000 3.51277 + 374. RY*( 23) C 12 0.00000 3.53974 + 375. RY*( 24) C 12 0.00000 3.43978 + 376. RY*( 25) C 12 0.00000 4.14726 + 377. RY*( 26) C 12 0.00001 4.27837 + 378. RY*( 1) C 13 0.00248 1.59292 + 379. RY*( 2) C 13 0.00092 1.31100 + 380. RY*( 3) C 13 0.00074 0.68999 + 381. RY*( 4) C 13 0.00044 1.63845 + 382. RY*( 5) C 13 0.00033 1.56100 + 383. RY*( 6) C 13 0.00019 2.93724 + 384. RY*( 7) C 13 0.00015 1.84785 + 385. RY*( 8) C 13 0.00010 1.46650 + 386. RY*( 9) C 13 0.00006 1.36081 + 387. RY*( 10) C 13 0.00003 2.24876 + 388. RY*( 11) C 13 0.00002 2.03420 + 389. RY*( 12) C 13 0.00001 1.26505 + 390. RY*( 13) C 13 0.00001 1.89515 + 391. RY*( 14) C 13 0.00001 1.76195 + 392. RY*( 15) C 13 0.00001 3.08963 + 393. RY*( 16) C 13 0.00000 21.30623 + 394. RY*( 17) C 13 0.00001 3.34965 + 395. RY*( 18) C 13 0.00000 2.98067 + 396. RY*( 19) C 13 0.00000 3.53182 + 397. RY*( 20) C 13 0.00000 3.33305 + 398. RY*( 21) C 13 0.00000 3.60903 + 399. RY*( 22) C 13 0.00000 3.36504 + 400. RY*( 23) C 13 0.00000 3.35145 + 401. RY*( 24) C 13 0.00000 3.44449 + 402. RY*( 25) C 13 0.00001 3.90793 + 403. RY*( 26) C 13 0.00000 4.03913 + 404. RY*( 1) C 14 0.00260 1.50073 + 405. RY*( 2) C 14 0.00101 1.31994 + 406. RY*( 3) C 14 0.00055 0.50813 + 407. RY*( 4) C 14 0.00039 1.20740 + 408. RY*( 5) C 14 0.00026 1.76218 + 409. RY*( 6) C 14 0.00018 3.24622 + 410. RY*( 7) C 14 0.00008 1.73324 + 411. RY*( 8) C 14 0.00004 2.90981 + 412. RY*( 9) C 14 0.00002 1.09112 + 413. RY*( 10) C 14 0.00002 2.02343 + 414. RY*( 11) C 14 0.00001 2.25983 + 415. RY*( 12) C 14 0.00002 1.78259 + 416. RY*( 13) C 14 0.00001 2.39362 + 417. RY*( 14) C 14 0.00000 1.25622 + 418. RY*( 15) C 14 0.00000 2.96533 + 419. RY*( 16) C 14 0.00001 3.27843 + 420. RY*( 17) C 14 0.00000 20.91426 + 421. RY*( 18) C 14 0.00000 1.58180 + 422. RY*( 19) C 14 0.00000 3.52179 + 423. RY*( 20) C 14 0.00000 3.34080 + 424. RY*( 21) C 14 0.00000 3.51581 + 425. RY*( 22) C 14 0.00000 3.46376 + 426. RY*( 23) C 14 0.00000 3.47518 + 427. RY*( 24) C 14 0.00000 3.33785 + 428. RY*( 25) C 14 0.00000 3.89484 + 429. RY*( 26) C 14 0.00000 3.70299 + 430. RY*( 1) C 15 0.00266 1.53512 + 431. RY*( 2) C 15 0.00114 1.61544 + 432. RY*( 3) C 15 0.00081 0.44812 + 433. RY*( 4) C 15 0.00035 1.40730 + 434. RY*( 5) C 15 0.00034 1.18024 + 435. RY*( 6) C 15 0.00017 3.26152 + 436. RY*( 7) C 15 0.00008 1.77410 + 437. RY*( 8) C 15 0.00002 1.71389 + 438. RY*( 9) C 15 0.00003 2.17646 + 439. RY*( 10) C 15 0.00003 3.08417 + 440. RY*( 11) C 15 0.00000 2.03481 + 441. RY*( 12) C 15 0.00000 1.25782 + 442. RY*( 13) C 15 0.00000 2.83397 + 443. RY*( 14) C 15 0.00000 1.14296 + 444. RY*( 15) C 15 0.00000 1.80866 + 445. RY*( 16) C 15 0.00000 1.50534 + 446. RY*( 17) C 15 0.00000 21.44216 + 447. RY*( 18) C 15 0.00000 3.06958 + 448. RY*( 19) C 15 0.00000 3.43287 + 449. RY*( 20) C 15 0.00000 3.32609 + 450. RY*( 21) C 15 0.00000 3.34469 + 451. RY*( 22) C 15 0.00000 3.49978 + 452. RY*( 23) C 15 0.00000 3.36130 + 453. RY*( 24) C 15 0.00000 3.47670 + 454. RY*( 25) C 15 0.00000 4.02646 + 455. RY*( 26) C 15 0.00000 4.01558 + 456. RY*( 1) C 16 0.00260 1.50045 + 457. RY*( 2) C 16 0.00101 1.31848 + 458. RY*( 3) C 16 0.00055 0.49962 + 459. RY*( 4) C 16 0.00039 1.20745 + 460. RY*( 5) C 16 0.00026 1.75838 + 461. RY*( 6) C 16 0.00018 3.24922 + 462. RY*( 7) C 16 0.00008 1.73230 + 463. RY*( 8) C 16 0.00004 2.87564 + 464. RY*( 9) C 16 0.00002 1.61549 + 465. RY*( 10) C 16 0.00002 2.09143 + 466. RY*( 11) C 16 0.00002 1.63854 + 467. RY*( 12) C 16 0.00001 1.68853 + 468. RY*( 13) C 16 0.00000 21.02905 + 469. RY*( 14) C 16 0.00000 1.62659 + 470. RY*( 15) C 16 0.00000 2.89359 + 471. RY*( 16) C 16 0.00000 1.52274 + 472. RY*( 17) C 16 0.00000 2.02340 + 473. RY*( 18) C 16 0.00001 3.37290 + 474. RY*( 19) C 16 0.00000 3.47841 + 475. RY*( 20) C 16 0.00000 3.33318 + 476. RY*( 21) C 16 0.00000 3.71965 + 477. RY*( 22) C 16 0.00000 3.40473 + 478. RY*( 23) C 16 0.00000 3.35826 + 479. RY*( 24) C 16 0.00000 3.45084 + 480. RY*( 25) C 16 0.00000 3.90911 + 481. RY*( 26) C 16 0.00000 3.68883 + 482. RY*( 1) C 17 0.00248 1.59410 + 483. RY*( 2) C 17 0.00091 1.35760 + 484. RY*( 3) C 17 0.00069 0.63106 + 485. RY*( 4) C 17 0.00044 1.62576 + 486. RY*( 5) C 17 0.00034 1.55063 + 487. RY*( 6) C 17 0.00020 2.97209 + 488. RY*( 7) C 17 0.00015 1.85554 + 489. RY*( 8) C 17 0.00010 1.39827 + 490. RY*( 9) C 17 0.00005 1.38481 + 491. RY*( 10) C 17 0.00003 2.17720 + 492. RY*( 11) C 17 0.00001 3.42172 + 493. RY*( 12) C 17 0.00002 1.93867 + 494. RY*( 13) C 17 0.00001 2.21188 + 495. RY*( 14) C 17 0.00000 1.62251 + 496. RY*( 15) C 17 0.00000 2.56551 + 497. RY*( 16) C 17 0.00001 1.86563 + 498. RY*( 17) C 17 0.00001 2.89484 + 499. RY*( 18) C 17 0.00000 21.30243 + 500. RY*( 19) C 17 0.00000 3.50951 + 501. RY*( 20) C 17 0.00000 3.35294 + 502. RY*( 21) C 17 0.00000 3.30330 + 503. RY*( 22) C 17 0.00000 3.51623 + 504. RY*( 23) C 17 0.00000 3.48913 + 505. RY*( 24) C 17 0.00000 3.39606 + 506. RY*( 25) C 17 0.00000 4.12422 + 507. RY*( 26) C 17 0.00001 3.85679 + 508. RY*( 1) C 18 0.00242 1.53970 + 509. RY*( 2) C 18 0.00098 1.34351 + 510. RY*( 3) C 18 0.00066 1.03654 + 511. RY*( 4) C 18 0.00041 1.67936 + 512. RY*( 5) C 18 0.00031 1.32353 + 513. RY*( 6) C 18 0.00027 1.67090 + 514. RY*( 7) C 18 0.00013 1.92871 + 515. RY*( 8) C 18 0.00007 1.73875 + 516. RY*( 9) C 18 0.00004 1.92865 + 517. RY*( 10) C 18 0.00004 1.98742 + 518. RY*( 11) C 18 0.00002 2.64329 + 519. RY*( 12) C 18 0.00002 3.21487 + 520. RY*( 13) C 18 0.00001 3.34965 + 521. RY*( 14) C 18 0.00000 1.84720 + 522. RY*( 15) C 18 0.00000 2.98641 + 523. RY*( 16) C 18 0.00001 2.67495 + 524. RY*( 17) C 18 0.00000 20.26315 + 525. RY*( 18) C 18 0.00000 2.15318 + 526. RY*( 19) C 18 0.00000 3.06514 + 527. RY*( 20) C 18 0.00000 3.52367 + 528. RY*( 21) C 18 0.00000 3.62752 + 529. RY*( 22) C 18 0.00000 3.37570 + 530. RY*( 23) C 18 0.00000 3.59389 + 531. RY*( 24) C 18 0.00000 3.66915 + 532. RY*( 25) C 18 0.00000 3.83037 + 533. RY*( 26) C 18 0.00000 3.89789 + 534. RY*( 1) C 19 0.00255 1.47868 + 535. RY*( 2) C 19 0.00129 1.11259 + 536. RY*( 3) C 19 0.00104 0.60449 + 537. RY*( 4) C 19 0.00042 1.68902 + 538. RY*( 5) C 19 0.00029 1.31378 + 539. RY*( 6) C 19 0.00019 2.06974 + 540. RY*( 7) C 19 0.00017 2.12519 + 541. RY*( 8) C 19 0.00015 1.80701 + 542. RY*( 9) C 19 0.00004 2.94364 + 543. RY*( 10) C 19 0.00004 1.93912 + 544. RY*( 11) C 19 0.00003 2.91663 + 545. RY*( 12) C 19 0.00000 2.04093 + 546. RY*( 13) C 19 0.00001 2.34612 + 547. RY*( 14) C 19 0.00001 2.23609 + 548. RY*( 15) C 19 0.00000 3.32852 + 549. RY*( 16) C 19 0.00000 20.32507 + 550. RY*( 17) C 19 0.00001 3.10910 + 551. RY*( 18) C 19 0.00001 2.08205 + 552. RY*( 19) C 19 0.00000 2.91756 + 553. RY*( 20) C 19 0.00000 3.44204 + 554. RY*( 21) C 19 0.00000 3.74038 + 555. RY*( 22) C 19 0.00000 3.22298 + 556. RY*( 23) C 19 0.00000 3.55900 + 557. RY*( 24) C 19 0.00000 3.45767 + 558. RY*( 25) C 19 0.00001 3.78317 + 559. RY*( 26) C 19 0.00000 3.81663 + 560. RY*( 1) H 20 0.00090 0.65827 + 561. RY*( 2) H 20 0.00013 2.22743 + 562. RY*( 3) H 20 0.00006 2.71848 + 563. RY*( 4) H 20 0.00007 2.24045 + 564. RY*( 5) H 20 0.00001 3.07414 + 565. RY*( 1) H 21 0.00026 1.13972 + 566. RY*( 2) H 21 0.00009 1.67138 + 567. RY*( 3) H 21 0.00004 2.71676 + 568. RY*( 4) H 21 0.00005 2.17775 + 569. RY*( 5) H 21 0.00001 3.06789 + 570. RY*( 1) H 22 0.00017 0.91203 + 571. RY*( 2) H 22 0.00009 1.78006 + 572. RY*( 3) H 22 0.00007 2.15331 + 573. RY*( 4) H 22 0.00004 2.75040 + 574. RY*( 5) H 22 0.00001 3.08190 + 575. RY*( 1) H 23 0.00017 1.07886 + 576. RY*( 2) H 23 0.00010 1.62345 + 577. RY*( 3) H 23 0.00004 2.74245 + 578. RY*( 4) H 23 0.00005 2.17598 + 579. RY*( 5) H 23 0.00001 3.08644 + 580. RY*( 1) H 24 0.00031 1.27529 + 581. RY*( 2) H 24 0.00009 1.58017 + 582. RY*( 3) H 24 0.00009 2.15626 + 583. RY*( 4) H 24 0.00006 2.78168 + 584. RY*( 5) H 24 0.00001 3.03938 + 585. RY*( 1) H 25 0.00082 0.68552 + 586. RY*( 2) H 25 0.00012 2.23030 + 587. RY*( 3) H 25 0.00006 2.74450 + 588. RY*( 4) H 25 0.00007 2.29353 + 589. RY*( 5) H 25 0.00001 3.03541 + 590. RY*( 1) H 26 0.00052 0.71367 + 591. RY*( 2) H 26 0.00011 2.31026 + 592. RY*( 3) H 26 0.00006 2.76924 + 593. RY*( 4) H 26 0.00006 2.23849 + 594. RY*( 5) H 26 0.00000 3.03808 + 595. RY*( 1) H 27 0.00053 0.68100 + 596. RY*( 2) H 27 0.00010 2.28604 + 597. RY*( 3) H 27 0.00006 2.76983 + 598. RY*( 4) H 27 0.00007 2.20040 + 599. RY*( 5) H 27 0.00001 3.06020 + 600. RY*( 1) H 28 0.00018 1.11550 + 601. RY*( 2) H 28 0.00009 1.71698 + 602. RY*( 3) H 28 0.00005 2.15734 + 603. RY*( 4) H 28 0.00004 2.75114 + 604. RY*( 5) H 28 0.00001 3.07109 + 605. RY*( 1) H 29 0.00019 0.92237 + 606. RY*( 2) H 29 0.00009 1.77073 + 607. RY*( 3) H 29 0.00006 2.15848 + 608. RY*( 4) H 29 0.00004 2.75698 + 609. RY*( 5) H 29 0.00001 3.08379 + 610. RY*( 1) H 30 0.00019 1.11333 + 611. RY*( 2) H 30 0.00009 1.71965 + 612. RY*( 3) H 30 0.00005 2.15772 + 613. RY*( 4) H 30 0.00004 2.74875 + 614. RY*( 5) H 30 0.00001 3.06993 + 615. RY*( 1) H 31 0.00045 0.67578 + 616. RY*( 2) H 31 0.00011 2.28845 + 617. RY*( 3) H 31 0.00006 2.77761 + 618. RY*( 4) H 31 0.00006 2.20541 + 619. RY*( 5) H 31 0.00001 3.06057 + 620. RY*( 1) H 32 0.00025 1.47212 + 621. RY*( 2) H 32 0.00009 1.64236 + 622. RY*( 3) H 32 0.00006 2.77779 + 623. RY*( 4) H 32 0.00006 2.07000 + 624. RY*( 5) H 32 0.00000 3.07391 + 625. RY*( 1) H 33 0.00027 1.43670 + 626. RY*( 2) H 33 0.00009 1.50322 + 627. RY*( 3) H 33 0.00009 2.16579 + 628. RY*( 4) H 33 0.00005 2.76038 + 629. RY*( 5) H 33 0.00000 3.05725 + 630. BD*( 1) C 1 - C 2 0.00836 0.53294 + 631. BD*( 1) C 1 - C 8 0.00825 0.54096 + 632. BD*( 1) C 2 - C 3 0.02409 0.48984 + 633. BD*( 2) C 2 - C 3 0.24374 0.01111 638(v),643(v),647(r),120(g) + 98(g) + 634. BD*( 1) C 2 - C 7 0.01557 0.49473 + 635. BD*( 1) C 3 - C 4 0.00698 0.55136 + 636. BD*( 1) C 3 - H 20 0.00646 0.40521 + 637. BD*( 1) C 4 - C 5 0.00756 0.53108 + 638. BD*( 2) C 4 - C 5 0.20233 0.01298 633(v),643(v),171(g),147(g) + 639. BD*( 1) C 4 - H 21 0.00729 0.40532 + 640. BD*( 1) C 5 - C 6 0.00759 0.53124 + 641. BD*( 1) C 5 - H 22 0.00619 0.40478 + 642. BD*( 1) C 6 - C 7 0.00727 0.55166 + 643. BD*( 2) C 6 - C 7 0.16342 0.01968 638(v),633(v),198(g),224(g) + 644. BD*( 1) C 6 - H 23 0.00679 0.40726 + 645. BD*( 1) C 7 - H 24 0.00642 0.40573 + 646. BD*( 1) C 8 - C 9 0.02472 0.48894 + 647. BD*( 2) C 8 - C 9 0.25041 0.01100 652(v),671(v),633(r),276(g) + 536(v) + 648. BD*( 1) C 8 - C 19 0.01584 0.49383 + 649. BD*( 1) C 9 - C 10 0.00618 0.56427 + 650. BD*( 1) C 9 - H 25 0.00659 0.40464 + 651. BD*( 1) C 10 - C 11 0.01155 0.51676 + 652. BD*( 2) C 10 - C 11 0.21847 0.01849 671(v),647(v),657(v),302(g) + 328(g),658(v) + 653. BD*( 1) C 10 - H 26 0.00777 0.40392 + 654. BD*( 1) C 11 - C 12 0.01261 0.44445 + 655. BD*( 1) C 11 - C 18 0.01154 0.51682 + 656. BD*( 1) C 12 - C 13 0.01178 0.52454 + 657. BD*( 2) C 12 - C 13 0.18731 0.02707 667(v),662(v),652(v),380(g) + 655(v) + 658. BD*( 1) C 12 - C 17 0.01184 0.52451 + 659. BD*( 1) C 13 - C 14 0.00689 0.54840 + 660. BD*( 1) C 13 - H 27 0.00693 0.40560 + 661. BD*( 1) C 14 - C 15 0.00758 0.54013 + 662. BD*( 2) C 14 - C 15 0.17417 0.02115 667(v),657(v),432(g),406(g) + 663. BD*( 1) C 14 - H 28 0.00671 0.40731 + 664. BD*( 1) C 15 - C 16 0.00758 0.54011 + 665. BD*( 1) C 15 - H 29 0.00654 0.40748 + 666. BD*( 1) C 16 - C 17 0.00690 0.54832 + 667. BD*( 2) C 16 - C 17 0.16513 0.02282 662(v),657(v),458(g),484(g) + 668. BD*( 1) C 16 - H 30 0.00672 0.40716 + 669. BD*( 1) C 17 - H 31 0.00694 0.40529 + 670. BD*( 1) C 18 - C 19 0.00649 0.56335 + 671. BD*( 2) C 18 - C 19 0.15520 0.02211 652(v),647(v),536(g),513(g) + 672. BD*( 1) C 18 - H 32 0.00716 0.40782 + 673. BD*( 1) C 19 - H 33 0.00654 0.40571 + ------------------------------- + Total Lewis 62.78400 ( 96.5908%) + Valence non-Lewis 2.08241 ( 3.2037%) + Rydberg non-Lewis 0.13359 ( 0.2055%) + ------------------------------- + Total unit 1 65.00000 (100.0000%) + Charge unit 1 -1.00000 + + + *************************************************** + ******* Beta spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 C 1 S Cor( 1S) 0.99919 -10.04202 + 2 C 1 S Val( 2S) 0.42347 -0.15237 + 3 C 1 S Ryd( 4S) 0.00015 1.66163 + 4 C 1 S Ryd( 3S) 0.00004 1.35919 + 5 C 1 S Ryd( 5S) 0.00000 20.99374 + 6 C 1 px Val( 2p) 0.44766 0.06896 + 7 C 1 px Ryd( 3p) 0.00130 1.00985 + 8 C 1 px Ryd( 4p) 0.00003 3.14529 + 9 C 1 py Val( 2p) 0.11341 0.00101 + 10 C 1 py Ryd( 3p) 0.00178 0.67598 + 11 C 1 py Ryd( 4p) 0.00004 2.36697 + 12 C 1 pz Val( 2p) 0.20737 -0.02839 + 13 C 1 pz Ryd( 3p) 0.00077 0.62312 + 14 C 1 pz Ryd( 4p) 0.00004 1.66822 + 15 C 1 dxy Ryd( 4d) 0.00045 3.45595 + 16 C 1 dxy Ryd( 3d) 0.00003 3.05405 + 17 C 1 dxz Ryd( 4d) 0.00024 3.02559 + 18 C 1 dxz Ryd( 3d) 0.00001 2.80725 + 19 C 1 dyz Ryd( 4d) 0.00014 2.71630 + 20 C 1 dyz Ryd( 3d) 0.00006 2.34212 + 21 C 1 dx2y2 Ryd( 4d) 0.00031 3.49767 + 22 C 1 dx2y2 Ryd( 3d) 0.00006 3.41949 + 23 C 1 dz2 Ryd( 4d) 0.00014 3.08730 + 24 C 1 dz2 Ryd( 3d) 0.00006 2.73084 + 25 C 1 f(0) Ryd( 4f) 0.00004 3.21244 + 26 C 1 f(C1) Ryd( 4f) 0.00005 3.77180 + 27 C 1 f(S1) Ryd( 4f) 0.00001 3.02385 + 28 C 1 f(C2) Ryd( 4f) 0.00006 3.50021 + 29 C 1 f(S2) Ryd( 4f) 0.00002 3.47794 + 30 C 1 f(C3) Ryd( 4f) 0.00016 4.05066 + 31 C 1 f(S3) Ryd( 4f) 0.00009 4.14437 + + 32 C 2 S Cor( 1S) 0.99950 -10.03988 + 33 C 2 S Val( 2S) 0.47322 -0.20692 + 34 C 2 S Ryd( 4S) 0.00063 1.48141 + 35 C 2 S Ryd( 3S) 0.00006 1.39368 + 36 C 2 S Ryd( 5S) 0.00000 21.29111 + 37 C 2 px Val( 2p) 0.56818 -0.09263 + 38 C 2 px Ryd( 3p) 0.00268 1.14427 + 39 C 2 px Ryd( 4p) 0.00022 1.64376 + 40 C 2 py Val( 2p) 0.55535 -0.08525 + 41 C 2 py Ryd( 3p) 0.00196 1.08273 + 42 C 2 py Ryd( 4p) 0.00019 1.46646 + 43 C 2 pz Val( 2p) 0.56224 -0.11836 + 44 C 2 pz Ryd( 3p) 0.00048 0.78511 + 45 C 2 pz Ryd( 4p) 0.00008 1.27362 + 46 C 2 dxy Ryd( 3d) 0.00082 1.85769 + 47 C 2 dxy Ryd( 4d) 0.00032 3.68314 + 48 C 2 dxz Ryd( 3d) 0.00025 1.33306 + 49 C 2 dxz Ryd( 4d) 0.00006 3.21672 + 50 C 2 dyz Ryd( 3d) 0.00015 1.42620 + 51 C 2 dyz Ryd( 4d) 0.00012 3.26729 + 52 C 2 dx2y2 Ryd( 3d) 0.00062 1.68451 + 53 C 2 dx2y2 Ryd( 4d) 0.00030 3.62863 + 54 C 2 dz2 Ryd( 3d) 0.00015 1.50672 + 55 C 2 dz2 Ryd( 4d) 0.00012 3.32219 + 56 C 2 f(0) Ryd( 4f) 0.00007 3.59307 + 57 C 2 f(C1) Ryd( 4f) 0.00004 3.65733 + 58 C 2 f(S1) Ryd( 4f) 0.00005 3.54346 + 59 C 2 f(C2) Ryd( 4f) 0.00003 3.72635 + 60 C 2 f(S2) Ryd( 4f) 0.00003 3.68530 + 61 C 2 f(C3) Ryd( 4f) 0.00002 4.16575 + 62 C 2 f(S3) Ryd( 4f) 0.00004 4.29463 + + 63 C 3 S Cor( 1S) 0.99954 -10.02651 + 64 C 3 S Val( 2S) 0.47872 -0.20865 + 65 C 3 S Ryd( 4S) 0.00063 1.48639 + 66 C 3 S Ryd( 3S) 0.00008 1.25763 + 67 C 3 S Ryd( 5S) 0.00000 21.37025 + 68 C 3 px Val( 2p) 0.55552 -0.06183 + 69 C 3 px Ryd( 3p) 0.00180 1.17496 + 70 C 3 px Ryd( 4p) 0.00012 1.97062 + 71 C 3 py Val( 2p) 0.50184 -0.05379 + 72 C 3 py Ryd( 3p) 0.00147 0.96566 + 73 C 3 py Ryd( 4p) 0.00014 2.43339 + 74 C 3 pz Val( 2p) 0.43780 -0.09098 + 75 C 3 pz Ryd( 3p) 0.00076 0.73664 + 76 C 3 pz Ryd( 4p) 0.00024 1.47047 + 77 C 3 dxy Ryd( 3d) 0.00058 1.84907 + 78 C 3 dxy Ryd( 4d) 0.00024 3.52213 + 79 C 3 dxz Ryd( 3d) 0.00026 1.47711 + 80 C 3 dxz Ryd( 4d) 0.00014 3.02706 + 81 C 3 dyz Ryd( 3d) 0.00040 1.50386 + 82 C 3 dyz Ryd( 4d) 0.00007 3.13843 + 83 C 3 dx2y2 Ryd( 3d) 0.00102 1.59562 + 84 C 3 dx2y2 Ryd( 4d) 0.00026 3.33705 + 85 C 3 dz2 Ryd( 3d) 0.00045 1.48672 + 86 C 3 dz2 Ryd( 4d) 0.00004 3.15835 + 87 C 3 f(0) Ryd( 4f) 0.00009 3.48819 + 88 C 3 f(C1) Ryd( 4f) 0.00005 3.42036 + 89 C 3 f(S1) Ryd( 4f) 0.00010 3.45477 + 90 C 3 f(C2) Ryd( 4f) 0.00004 3.61211 + 91 C 3 f(S2) Ryd( 4f) 0.00004 3.59857 + 92 C 3 f(C3) Ryd( 4f) 0.00003 3.92297 + 93 C 3 f(S3) Ryd( 4f) 0.00007 4.09409 + + 94 C 4 S Cor( 1S) 0.99959 -10.02436 + 95 C 4 S Val( 2S) 0.48997 -0.22229 + 96 C 4 S Ryd( 3S) 0.00045 1.12244 + 97 C 4 S Ryd( 4S) 0.00006 1.31153 + 98 C 4 S Ryd( 5S) 0.00000 21.49033 + 99 C 4 px Val( 2p) 0.52789 -0.06176 + 100 C 4 px Ryd( 3p) 0.00181 0.92433 + 101 C 4 px Ryd( 4p) 0.00013 2.28285 + 102 C 4 py Val( 2p) 0.57948 -0.07115 + 103 C 4 py Ryd( 3p) 0.00215 1.08005 + 104 C 4 py Ryd( 4p) 0.00011 1.99511 + 105 C 4 pz Val( 2p) 0.53846 -0.11253 + 106 C 4 pz Ryd( 3p) 0.00099 0.69950 + 107 C 4 pz Ryd( 4p) 0.00020 1.44597 + 108 C 4 dxy Ryd( 3d) 0.00100 1.72576 + 109 C 4 dxy Ryd( 4d) 0.00018 3.17393 + 110 C 4 dxz Ryd( 3d) 0.00021 1.60959 + 111 C 4 dxz Ryd( 4d) 0.00009 2.96169 + 112 C 4 dyz Ryd( 3d) 0.00028 1.55822 + 113 C 4 dyz Ryd( 4d) 0.00012 2.87754 + 114 C 4 dx2y2 Ryd( 3d) 0.00051 1.94514 + 115 C 4 dx2y2 Ryd( 4d) 0.00033 3.38351 + 116 C 4 dz2 Ryd( 3d) 0.00028 1.59511 + 117 C 4 dz2 Ryd( 4d) 0.00004 2.99191 + 118 C 4 f(0) Ryd( 4f) 0.00010 3.46090 + 119 C 4 f(C1) Ryd( 4f) 0.00007 3.56967 + 120 C 4 f(S1) Ryd( 4f) 0.00008 3.30036 + 121 C 4 f(C2) Ryd( 4f) 0.00005 3.56313 + 122 C 4 f(S2) Ryd( 4f) 0.00003 3.62091 + 123 C 4 f(C3) Ryd( 4f) 0.00002 3.88979 + 124 C 4 f(S3) Ryd( 4f) 0.00005 4.16306 + + 125 C 5 S Cor( 1S) 0.99960 -10.02401 + 126 C 5 S Val( 2S) 0.48492 -0.21364 + 127 C 5 S Ryd( 3S) 0.00044 1.09045 + 128 C 5 S Ryd( 4S) 0.00006 1.42280 + 129 C 5 S Ryd( 5S) 0.00000 21.43654 + 130 C 5 px Val( 2p) 0.56250 -0.05899 + 131 C 5 px Ryd( 3p) 0.00224 1.07836 + 132 C 5 px Ryd( 4p) 0.00012 2.11135 + 133 C 5 py Val( 2p) 0.51881 -0.05894 + 134 C 5 py Ryd( 3p) 0.00189 0.94741 + 135 C 5 py Ryd( 4p) 0.00015 2.14240 + 136 C 5 pz Val( 2p) 0.42627 -0.08995 + 137 C 5 pz Ryd( 3p) 0.00065 0.67439 + 138 C 5 pz Ryd( 4p) 0.00015 1.46940 + 139 C 5 dxy Ryd( 3d) 0.00059 1.78745 + 140 C 5 dxy Ryd( 4d) 0.00034 3.35982 + 141 C 5 dxz Ryd( 3d) 0.00029 1.41379 + 142 C 5 dxz Ryd( 4d) 0.00008 2.93102 + 143 C 5 dyz Ryd( 3d) 0.00029 1.53371 + 144 C 5 dyz Ryd( 4d) 0.00010 3.11688 + 145 C 5 dx2y2 Ryd( 3d) 0.00074 1.70922 + 146 C 5 dx2y2 Ryd( 4d) 0.00028 3.30040 + 147 C 5 dz2 Ryd( 3d) 0.00030 1.53349 + 148 C 5 dz2 Ryd( 4d) 0.00010 3.11010 + 149 C 5 f(0) Ryd( 4f) 0.00007 3.43961 + 150 C 5 f(C1) Ryd( 4f) 0.00008 3.47478 + 151 C 5 f(S1) Ryd( 4f) 0.00008 3.48528 + 152 C 5 f(C2) Ryd( 4f) 0.00005 3.61952 + 153 C 5 f(S2) Ryd( 4f) 0.00004 3.54776 + 154 C 5 f(C3) Ryd( 4f) 0.00001 3.84339 + 155 C 5 f(S3) Ryd( 4f) 0.00004 4.12248 + + 156 C 6 S Cor( 1S) 0.99959 -10.02375 + 157 C 6 S Val( 2S) 0.49031 -0.22221 + 158 C 6 S Ryd( 3S) 0.00046 1.11011 + 159 C 6 S Ryd( 4S) 0.00004 1.37481 + 160 C 6 S Ryd( 5S) 0.00000 21.42886 + 161 C 6 px Val( 2p) 0.56564 -0.06442 + 162 C 6 px Ryd( 3p) 0.00217 1.06855 + 163 C 6 px Ryd( 4p) 0.00013 2.09743 + 164 C 6 py Val( 2p) 0.54136 -0.06678 + 165 C 6 py Ryd( 3p) 0.00185 0.97987 + 166 C 6 py Ryd( 4p) 0.00012 2.12677 + 167 C 6 pz Val( 2p) 0.53916 -0.11249 + 168 C 6 pz Ryd( 3p) 0.00096 0.72968 + 169 C 6 pz Ryd( 4p) 0.00021 1.39999 + 170 C 6 dxy Ryd( 3d) 0.00067 1.78840 + 171 C 6 dxy Ryd( 4d) 0.00033 3.47924 + 172 C 6 dxz Ryd( 3d) 0.00019 1.42308 + 173 C 6 dxz Ryd( 4d) 0.00014 2.99599 + 174 C 6 dyz Ryd( 3d) 0.00030 1.46647 + 175 C 6 dyz Ryd( 4d) 0.00009 3.08873 + 176 C 6 dx2y2 Ryd( 3d) 0.00089 1.64273 + 177 C 6 dx2y2 Ryd( 4d) 0.00027 3.31408 + 178 C 6 dz2 Ryd( 3d) 0.00032 1.45728 + 179 C 6 dz2 Ryd( 4d) 0.00004 3.12701 + 180 C 6 f(0) Ryd( 4f) 0.00011 3.46174 + 181 C 6 f(C1) Ryd( 4f) 0.00006 3.42783 + 182 C 6 f(S1) Ryd( 4f) 0.00008 3.44358 + 183 C 6 f(C2) Ryd( 4f) 0.00003 3.62221 + 184 C 6 f(S2) Ryd( 4f) 0.00005 3.55621 + 185 C 6 f(C3) Ryd( 4f) 0.00003 3.88308 + 186 C 6 f(S3) Ryd( 4f) 0.00005 4.17245 + + 187 C 7 S Cor( 1S) 0.99955 -10.02423 + 188 C 7 S Val( 2S) 0.47889 -0.20609 + 189 C 7 S Ryd( 3S) 0.00048 1.28781 + 190 C 7 S Ryd( 4S) 0.00007 1.63519 + 191 C 7 S Ryd( 5S) 0.00000 21.18005 + 192 C 7 px Val( 2p) 0.50583 -0.05175 + 193 C 7 px Ryd( 3p) 0.00151 1.02319 + 194 C 7 px Ryd( 4p) 0.00012 2.58466 + 195 C 7 py Val( 2p) 0.55879 -0.06135 + 196 C 7 py Ryd( 3p) 0.00216 1.06934 + 197 C 7 py Ryd( 4p) 0.00010 2.24310 + 198 C 7 pz Val( 2p) 0.43315 -0.09017 + 199 C 7 pz Ryd( 3p) 0.00075 0.68354 + 200 C 7 pz Ryd( 4p) 0.00016 1.56078 + 201 C 7 dxy Ryd( 3d) 0.00099 1.62763 + 202 C 7 dxy Ryd( 4d) 0.00021 3.27254 + 203 C 7 dxz Ryd( 3d) 0.00030 1.51182 + 204 C 7 dxz Ryd( 4d) 0.00012 3.06226 + 205 C 7 dyz Ryd( 3d) 0.00026 1.51169 + 206 C 7 dyz Ryd( 4d) 0.00011 2.97721 + 207 C 7 dx2y2 Ryd( 3d) 0.00050 1.91375 + 208 C 7 dx2y2 Ryd( 4d) 0.00035 3.50201 + 209 C 7 dz2 Ryd( 3d) 0.00040 1.52433 + 210 C 7 dz2 Ryd( 4d) 0.00004 3.11785 + 211 C 7 f(0) Ryd( 4f) 0.00013 3.45330 + 212 C 7 f(C1) Ryd( 4f) 0.00007 3.58489 + 213 C 7 f(S1) Ryd( 4f) 0.00010 3.30694 + 214 C 7 f(C2) Ryd( 4f) 0.00005 3.58640 + 215 C 7 f(S2) Ryd( 4f) 0.00004 3.60489 + 216 C 7 f(C3) Ryd( 4f) 0.00002 3.92219 + 217 C 7 f(S3) Ryd( 4f) 0.00005 4.15877 + + 218 C 8 S Cor( 1S) 0.99950 -10.03892 + 219 C 8 S Val( 2S) 0.47265 -0.20471 + 220 C 8 S Ryd( 4S) 0.00062 1.48884 + 221 C 8 S Ryd( 3S) 0.00006 1.39845 + 222 C 8 S Ryd( 5S) 0.00000 21.30048 + 223 C 8 px Val( 2p) 0.57051 -0.09234 + 224 C 8 px Ryd( 3p) 0.00285 1.14028 + 225 C 8 px Ryd( 4p) 0.00023 1.70545 + 226 C 8 py Val( 2p) 0.55576 -0.08820 + 227 C 8 py Ryd( 3p) 0.00152 1.02863 + 228 C 8 py Ryd( 4p) 0.00013 1.50451 + 229 C 8 pz Val( 2p) 0.56485 -0.11492 + 230 C 8 pz Ryd( 3p) 0.00057 0.79314 + 231 C 8 pz Ryd( 4p) 0.00009 1.34113 + 232 C 8 dxy Ryd( 3d) 0.00064 1.73541 + 233 C 8 dxy Ryd( 4d) 0.00025 3.58299 + 234 C 8 dxz Ryd( 3d) 0.00029 1.40117 + 235 C 8 dxz Ryd( 4d) 0.00007 3.22261 + 236 C 8 dyz Ryd( 3d) 0.00018 1.54015 + 237 C 8 dyz Ryd( 4d) 0.00011 3.33336 + 238 C 8 dx2y2 Ryd( 3d) 0.00067 1.88947 + 239 C 8 dx2y2 Ryd( 4d) 0.00034 3.65239 + 240 C 8 dz2 Ryd( 3d) 0.00016 1.51705 + 241 C 8 dz2 Ryd( 4d) 0.00013 3.25818 + 242 C 8 f(0) Ryd( 4f) 0.00005 3.64655 + 243 C 8 f(C1) Ryd( 4f) 0.00003 3.71687 + 244 C 8 f(S1) Ryd( 4f) 0.00005 3.48085 + 245 C 8 f(C2) Ryd( 4f) 0.00004 3.71663 + 246 C 8 f(S2) Ryd( 4f) 0.00002 3.84930 + 247 C 8 f(C3) Ryd( 4f) 0.00003 4.19927 + 248 C 8 f(S3) Ryd( 4f) 0.00003 4.15622 + + 249 C 9 S Cor( 1S) 0.99954 -10.02610 + 250 C 9 S Val( 2S) 0.47688 -0.20466 + 251 C 9 S Ryd( 4S) 0.00055 1.52347 + 252 C 9 S Ryd( 3S) 0.00007 1.32377 + 253 C 9 S Ryd( 5S) 0.00000 21.38165 + 254 C 9 px Val( 2p) 0.54153 -0.05609 + 255 C 9 px Ryd( 3p) 0.00147 1.17056 + 256 C 9 px Ryd( 4p) 0.00009 2.21783 + 257 C 9 py Val( 2p) 0.50612 -0.06049 + 258 C 9 py Ryd( 3p) 0.00152 0.97497 + 259 C 9 py Ryd( 4p) 0.00017 2.12137 + 260 C 9 pz Val( 2p) 0.44547 -0.08641 + 261 C 9 pz Ryd( 3p) 0.00084 0.76569 + 262 C 9 pz Ryd( 4p) 0.00024 1.60596 + 263 C 9 dxy Ryd( 3d) 0.00052 1.94798 + 264 C 9 dxy Ryd( 4d) 0.00023 3.43111 + 265 C 9 dxz Ryd( 3d) 0.00031 1.66606 + 266 C 9 dxz Ryd( 4d) 0.00012 2.98730 + 267 C 9 dyz Ryd( 3d) 0.00056 1.69628 + 268 C 9 dyz Ryd( 4d) 0.00005 3.11799 + 269 C 9 dx2y2 Ryd( 3d) 0.00088 1.74882 + 270 C 9 dx2y2 Ryd( 4d) 0.00011 3.25185 + 271 C 9 dz2 Ryd( 3d) 0.00030 1.61867 + 272 C 9 dz2 Ryd( 4d) 0.00004 2.99453 + 273 C 9 f(0) Ryd( 4f) 0.00008 3.53092 + 274 C 9 f(C1) Ryd( 4f) 0.00003 3.54225 + 275 C 9 f(S1) Ryd( 4f) 0.00011 3.36632 + 276 C 9 f(C2) Ryd( 4f) 0.00005 3.63557 + 277 C 9 f(S2) Ryd( 4f) 0.00006 3.71735 + 278 C 9 f(C3) Ryd( 4f) 0.00005 3.99334 + 279 C 9 f(S3) Ryd( 4f) 0.00003 3.92792 + + 280 C 10 S Cor( 1S) 0.99955 -10.02267 + 281 C 10 S Val( 2S) 0.48542 -0.21267 + 282 C 10 S Ryd( 4S) 0.00050 1.48023 + 283 C 10 S Ryd( 3S) 0.00007 1.33557 + 284 C 10 S Ryd( 5S) 0.00000 21.36149 + 285 C 10 px Val( 2p) 0.53442 -0.05894 + 286 C 10 px Ryd( 3p) 0.00132 1.13279 + 287 C 10 px Ryd( 4p) 0.00008 2.45925 + 288 C 10 py Val( 2p) 0.56735 -0.07598 + 289 C 10 py Ryd( 3p) 0.00173 1.04266 + 290 C 10 py Ryd( 4p) 0.00021 1.86485 + 291 C 10 pz Val( 2p) 0.54451 -0.10632 + 292 C 10 pz Ryd( 3p) 0.00098 0.77516 + 293 C 10 pz Ryd( 4p) 0.00029 1.55064 + 294 C 10 dxy Ryd( 3d) 0.00097 1.76949 + 295 C 10 dxy Ryd( 4d) 0.00016 3.31462 + 296 C 10 dxz Ryd( 3d) 0.00033 1.62359 + 297 C 10 dxz Ryd( 4d) 0.00010 3.06805 + 298 C 10 dyz Ryd( 3d) 0.00047 1.68982 + 299 C 10 dyz Ryd( 4d) 0.00007 3.11086 + 300 C 10 dx2y2 Ryd( 3d) 0.00052 1.91941 + 301 C 10 dx2y2 Ryd( 4d) 0.00020 3.43617 + 302 C 10 dz2 Ryd( 3d) 0.00031 1.59338 + 303 C 10 dz2 Ryd( 4d) 0.00002 3.03846 + 304 C 10 f(0) Ryd( 4f) 0.00007 3.57024 + 305 C 10 f(C1) Ryd( 4f) 0.00004 3.62037 + 306 C 10 f(S1) Ryd( 4f) 0.00011 3.30262 + 307 C 10 f(C2) Ryd( 4f) 0.00006 3.65959 + 308 C 10 f(S2) Ryd( 4f) 0.00005 3.72627 + 309 C 10 f(C3) Ryd( 4f) 0.00005 4.02660 + 310 C 10 f(S3) Ryd( 4f) 0.00003 3.95937 + + 311 C 11 S Cor( 1S) 0.99953 -10.02987 + 312 C 11 S Val( 2S) 0.45017 -0.17874 + 313 C 11 S Ryd( 3S) 0.00033 1.52455 + 314 C 11 S Ryd( 4S) 0.00006 1.55242 + 315 C 11 S Ryd( 5S) 0.00000 21.28833 + 316 C 11 px Val( 2p) 0.51923 -0.04687 + 317 C 11 px Ryd( 3p) 0.00298 1.18545 + 318 C 11 px Ryd( 4p) 0.00021 1.85304 + 319 C 11 py Val( 2p) 0.50433 -0.06193 + 320 C 11 py Ryd( 3p) 0.00221 1.05993 + 321 C 11 py Ryd( 4p) 0.00017 1.53551 + 322 C 11 pz Val( 2p) 0.43819 -0.08209 + 323 C 11 pz Ryd( 3p) 0.00062 0.79029 + 324 C 11 pz Ryd( 4p) 0.00011 1.37028 + 325 C 11 dxy Ryd( 3d) 0.00052 2.10333 + 326 C 11 dxy Ryd( 4d) 0.00030 3.62026 + 327 C 11 dxz Ryd( 3d) 0.00027 1.44303 + 328 C 11 dxz Ryd( 4d) 0.00012 3.41012 + 329 C 11 dyz Ryd( 3d) 0.00021 1.62579 + 330 C 11 dyz Ryd( 4d) 0.00014 3.47209 + 331 C 11 dx2y2 Ryd( 3d) 0.00048 2.24946 + 332 C 11 dx2y2 Ryd( 4d) 0.00033 3.61684 + 333 C 11 dz2 Ryd( 3d) 0.00016 1.64094 + 334 C 11 dz2 Ryd( 4d) 0.00018 3.52988 + 335 C 11 f(0) Ryd( 4f) 0.00003 3.70387 + 336 C 11 f(C1) Ryd( 4f) 0.00003 3.76161 + 337 C 11 f(S1) Ryd( 4f) 0.00004 3.51206 + 338 C 11 f(C2) Ryd( 4f) 0.00002 3.80623 + 339 C 11 f(S2) Ryd( 4f) 0.00003 3.89543 + 340 C 11 f(C3) Ryd( 4f) 0.00005 4.22376 + 341 C 11 f(S3) Ryd( 4f) 0.00003 4.22699 + + 342 C 12 S Cor( 1S) 0.99953 -10.02937 + 343 C 12 S Val( 2S) 0.45582 -0.18660 + 344 C 12 S Ryd( 4S) 0.00032 1.57888 + 345 C 12 S Ryd( 3S) 0.00007 1.51957 + 346 C 12 S Ryd( 5S) 0.00000 21.25305 + 347 C 12 px Val( 2p) 0.52623 -0.05155 + 348 C 12 px Ryd( 3p) 0.00309 1.19307 + 349 C 12 px Ryd( 4p) 0.00022 1.89347 + 350 C 12 py Val( 2p) 0.53777 -0.06104 + 351 C 12 py Ryd( 3p) 0.00200 1.11048 + 352 C 12 py Ryd( 4p) 0.00024 1.53341 + 353 C 12 pz Val( 2p) 0.51032 -0.10929 + 354 C 12 pz Ryd( 3p) 0.00093 0.73029 + 355 C 12 pz Ryd( 4p) 0.00006 1.30102 + 356 C 12 dxy Ryd( 3d) 0.00046 2.18552 + 357 C 12 dxy Ryd( 4d) 0.00029 3.73325 + 358 C 12 dxz Ryd( 3d) 0.00020 1.55660 + 359 C 12 dxz Ryd( 4d) 0.00007 3.05734 + 360 C 12 dyz Ryd( 3d) 0.00004 1.53783 + 361 C 12 dyz Ryd( 4d) 0.00019 3.05605 + 362 C 12 dx2y2 Ryd( 3d) 0.00060 2.28044 + 363 C 12 dx2y2 Ryd( 4d) 0.00039 3.65889 + 364 C 12 dz2 Ryd( 3d) 0.00022 2.02718 + 365 C 12 dz2 Ryd( 4d) 0.00007 3.44673 + 366 C 12 f(0) Ryd( 4f) 0.00007 3.52928 + 367 C 12 f(C1) Ryd( 4f) 0.00005 3.77495 + 368 C 12 f(S1) Ryd( 4f) 0.00003 3.70496 + 369 C 12 f(C2) Ryd( 4f) 0.00001 3.61057 + 370 C 12 f(S2) Ryd( 4f) 0.00001 3.65190 + 371 C 12 f(C3) Ryd( 4f) 0.00005 4.43689 + 372 C 12 f(S3) Ryd( 4f) 0.00003 4.38116 + + 373 C 13 S Cor( 1S) 0.99955 -10.02048 + 374 C 13 S Val( 2S) 0.48264 -0.20830 + 375 C 13 S Ryd( 4S) 0.00054 1.46420 + 376 C 13 S Ryd( 3S) 0.00007 1.28677 + 377 C 13 S Ryd( 5S) 0.00000 21.29682 + 378 C 13 px Val( 2p) 0.52930 -0.05565 + 379 C 13 px Ryd( 3p) 0.00140 1.11271 + 380 C 13 px Ryd( 4p) 0.00007 2.48272 + 381 C 13 py Val( 2p) 0.57088 -0.05786 + 382 C 13 py Ryd( 3p) 0.00213 1.13757 + 383 C 13 py Ryd( 4p) 0.00019 1.96827 + 384 C 13 pz Val( 2p) 0.48683 -0.10907 + 385 C 13 pz Ryd( 3p) 0.00069 0.67457 + 386 C 13 pz Ryd( 4p) 0.00029 1.39815 + 387 C 13 dxy Ryd( 3d) 0.00118 1.66617 + 388 C 13 dxy Ryd( 4d) 0.00033 3.49014 + 389 C 13 dxz Ryd( 3d) 0.00009 1.42193 + 390 C 13 dxz Ryd( 4d) 0.00013 3.02849 + 391 C 13 dyz Ryd( 3d) 0.00019 1.34541 + 392 C 13 dyz Ryd( 4d) 0.00005 2.90009 + 393 C 13 dx2y2 Ryd( 3d) 0.00061 1.95081 + 394 C 13 dx2y2 Ryd( 4d) 0.00025 3.58755 + 395 C 13 dz2 Ryd( 3d) 0.00058 1.57162 + 396 C 13 dz2 Ryd( 4d) 0.00002 3.35604 + 397 C 13 f(0) Ryd( 4f) 0.00015 3.36088 + 398 C 13 f(C1) Ryd( 4f) 0.00006 3.62532 + 399 C 13 f(S1) Ryd( 4f) 0.00009 3.52243 + 400 C 13 f(C2) Ryd( 4f) 0.00001 3.46302 + 401 C 13 f(S2) Ryd( 4f) 0.00002 3.49025 + 402 C 13 f(C3) Ryd( 4f) 0.00007 4.22042 + 403 C 13 f(S3) Ryd( 4f) 0.00003 4.14120 + + 404 C 14 S Cor( 1S) 0.99960 -10.02177 + 405 C 14 S Val( 2S) 0.48724 -0.21632 + 406 C 14 S Ryd( 3S) 0.00042 1.17782 + 407 C 14 S Ryd( 4S) 0.00004 1.26866 + 408 C 14 S Ryd( 5S) 0.00000 21.49141 + 409 C 14 px Val( 2p) 0.54817 -0.05640 + 410 C 14 px Ryd( 3p) 0.00202 1.02324 + 411 C 14 px Ryd( 4p) 0.00012 2.25723 + 412 C 14 py Val( 2p) 0.55822 -0.05971 + 413 C 14 py Ryd( 3p) 0.00225 1.06587 + 414 C 14 py Ryd( 4p) 0.00009 2.16476 + 415 C 14 pz Val( 2p) 0.50473 -0.11337 + 416 C 14 pz Ryd( 3p) 0.00073 0.64420 + 417 C 14 pz Ryd( 4p) 0.00020 1.33552 + 418 C 14 dxy Ryd( 3d) 0.00055 2.05026 + 419 C 14 dxy Ryd( 4d) 0.00035 3.49164 + 420 C 14 dxz Ryd( 3d) 0.00011 1.49988 + 421 C 14 dxz Ryd( 4d) 0.00010 2.79006 + 422 C 14 dyz Ryd( 3d) 0.00012 1.48148 + 423 C 14 dyz Ryd( 4d) 0.00007 2.77165 + 424 C 14 dx2y2 Ryd( 3d) 0.00114 1.75987 + 425 C 14 dx2y2 Ryd( 4d) 0.00023 3.25093 + 426 C 14 dz2 Ryd( 3d) 0.00039 1.67628 + 427 C 14 dz2 Ryd( 4d) 0.00004 3.15497 + 428 C 14 f(0) Ryd( 4f) 0.00013 3.34198 + 429 C 14 f(C1) Ryd( 4f) 0.00009 3.56966 + 430 C 14 f(S1) Ryd( 4f) 0.00009 3.49075 + 431 C 14 f(C2) Ryd( 4f) 0.00000 3.50964 + 432 C 14 f(S2) Ryd( 4f) 0.00001 3.37075 + 433 C 14 f(C3) Ryd( 4f) 0.00004 4.26536 + 434 C 14 f(S3) Ryd( 4f) 0.00003 4.09198 + + 435 C 15 S Cor( 1S) 0.99959 -10.02110 + 436 C 15 S Val( 2S) 0.48717 -0.21569 + 437 C 15 S Ryd( 3S) 0.00044 1.12209 + 438 C 15 S Ryd( 4S) 0.00005 1.46815 + 439 C 15 S Ryd( 5S) 0.00000 21.35288 + 440 C 15 px Val( 2p) 0.58098 -0.05955 + 441 C 15 px Ryd( 3p) 0.00239 1.13611 + 442 C 15 px Ryd( 4p) 0.00010 2.11685 + 443 C 15 py Val( 2p) 0.52409 -0.05529 + 444 C 15 py Ryd( 3p) 0.00197 0.95884 + 445 C 15 py Ryd( 4p) 0.00016 2.26510 + 446 C 15 pz Val( 2p) 0.48471 -0.10918 + 447 C 15 pz Ryd( 3p) 0.00077 0.64050 + 448 C 15 pz Ryd( 4p) 0.00022 1.31896 + 449 C 15 dxy Ryd( 3d) 0.00095 1.73665 + 450 C 15 dxy Ryd( 4d) 0.00029 3.34244 + 451 C 15 dxz Ryd( 3d) 0.00016 1.32856 + 452 C 15 dxz Ryd( 4d) 0.00006 2.78097 + 453 C 15 dyz Ryd( 3d) 0.00006 1.46257 + 454 C 15 dyz Ryd( 4d) 0.00012 2.94630 + 455 C 15 dx2y2 Ryd( 3d) 0.00057 1.92963 + 456 C 15 dx2y2 Ryd( 4d) 0.00039 3.50198 + 457 C 15 dz2 Ryd( 3d) 0.00044 1.59074 + 458 C 15 dz2 Ryd( 4d) 0.00005 3.23276 + 459 C 15 f(0) Ryd( 4f) 0.00012 3.33549 + 460 C 15 f(C1) Ryd( 4f) 0.00011 3.48598 + 461 C 15 f(S1) Ryd( 4f) 0.00006 3.58304 + 462 C 15 f(C2) Ryd( 4f) 0.00001 3.36570 + 463 C 15 f(S2) Ryd( 4f) 0.00001 3.49789 + 464 C 15 f(C3) Ryd( 4f) 0.00004 4.24432 + 465 C 15 f(S3) Ryd( 4f) 0.00003 4.07854 + + 466 C 16 S Cor( 1S) 0.99960 -10.02182 + 467 C 16 S Val( 2S) 0.48722 -0.21635 + 468 C 16 S Ryd( 3S) 0.00042 1.17653 + 469 C 16 S Ryd( 4S) 0.00004 1.29045 + 470 C 16 S Ryd( 5S) 0.00000 21.47502 + 471 C 16 px Val( 2p) 0.53039 -0.05492 + 472 C 16 px Ryd( 3p) 0.00190 0.96387 + 473 C 16 px Ryd( 4p) 0.00013 2.31449 + 474 C 16 py Val( 2p) 0.57634 -0.06138 + 475 C 16 py Ryd( 3p) 0.00237 1.12480 + 476 C 16 py Ryd( 4p) 0.00009 2.10567 + 477 C 16 pz Val( 2p) 0.50455 -0.11344 + 478 C 16 pz Ryd( 3p) 0.00073 0.64315 + 479 C 16 pz Ryd( 4p) 0.00020 1.33552 + 480 C 16 dxy Ryd( 3d) 0.00082 1.90152 + 481 C 16 dxy Ryd( 4d) 0.00021 3.35003 + 482 C 16 dxz Ryd( 3d) 0.00008 1.54059 + 483 C 16 dxz Ryd( 4d) 0.00010 2.83754 + 484 C 16 dyz Ryd( 3d) 0.00015 1.44358 + 485 C 16 dyz Ryd( 4d) 0.00007 2.72188 + 486 C 16 dx2y2 Ryd( 3d) 0.00086 1.90982 + 487 C 16 dx2y2 Ryd( 4d) 0.00037 3.38776 + 488 C 16 dz2 Ryd( 3d) 0.00039 1.67980 + 489 C 16 dz2 Ryd( 4d) 0.00004 3.15391 + 490 C 16 f(0) Ryd( 4f) 0.00013 3.33885 + 491 C 16 f(C1) Ryd( 4f) 0.00007 3.60631 + 492 C 16 f(S1) Ryd( 4f) 0.00011 3.46066 + 493 C 16 f(C2) Ryd( 4f) 0.00001 3.42327 + 494 C 16 f(S2) Ryd( 4f) 0.00001 3.45501 + 495 C 16 f(C3) Ryd( 4f) 0.00004 4.25296 + 496 C 16 f(S3) Ryd( 4f) 0.00003 4.10242 + + 497 C 17 S Cor( 1S) 0.99955 -10.02060 + 498 C 17 S Val( 2S) 0.48260 -0.20843 + 499 C 17 S Ryd( 4S) 0.00054 1.46340 + 500 C 17 S Ryd( 3S) 0.00007 1.29462 + 501 C 17 S Ryd( 5S) 0.00000 21.30315 + 502 C 17 px Val( 2p) 0.54946 -0.05914 + 503 C 17 px Ryd( 3p) 0.00164 1.19210 + 504 C 17 px Ryd( 4p) 0.00008 2.17641 + 505 C 17 py Val( 2p) 0.55049 -0.05469 + 506 C 17 py Ryd( 3p) 0.00189 1.06443 + 507 C 17 py Ryd( 4p) 0.00016 2.27124 + 508 C 17 pz Val( 2p) 0.48725 -0.10921 + 509 C 17 pz Ryd( 3p) 0.00068 0.68564 + 510 C 17 pz Ryd( 4p) 0.00027 1.37337 + 511 C 17 dxy Ryd( 3d) 0.00068 1.95380 + 512 C 17 dxy Ryd( 4d) 0.00037 3.67244 + 513 C 17 dxz Ryd( 3d) 0.00010 1.38017 + 514 C 17 dxz Ryd( 4d) 0.00012 2.96996 + 515 C 17 dyz Ryd( 3d) 0.00018 1.39222 + 516 C 17 dyz Ryd( 4d) 0.00006 2.95547 + 517 C 17 dx2y2 Ryd( 3d) 0.00111 1.66223 + 518 C 17 dx2y2 Ryd( 4d) 0.00021 3.40542 + 519 C 17 dz2 Ryd( 3d) 0.00059 1.56920 + 520 C 17 dz2 Ryd( 4d) 0.00001 3.35638 + 521 C 17 f(0) Ryd( 4f) 0.00014 3.36719 + 522 C 17 f(C1) Ryd( 4f) 0.00006 3.56694 + 523 C 17 f(S1) Ryd( 4f) 0.00009 3.57134 + 524 C 17 f(C2) Ryd( 4f) 0.00001 3.51512 + 525 C 17 f(S2) Ryd( 4f) 0.00002 3.43827 + 526 C 17 f(C3) Ryd( 4f) 0.00006 4.27097 + 527 C 17 f(S3) Ryd( 4f) 0.00004 4.09131 + + 528 C 18 S Cor( 1S) 0.99955 -10.02195 + 529 C 18 S Val( 2S) 0.48602 -0.21304 + 530 C 18 S Ryd( 3S) 0.00046 1.34111 + 531 C 18 S Ryd( 4S) 0.00006 1.48923 + 532 C 18 S Ryd( 5S) 0.00000 21.29337 + 533 C 18 px Val( 2p) 0.55342 -0.06191 + 534 C 18 px Ryd( 3p) 0.00171 1.16913 + 535 C 18 px Ryd( 4p) 0.00009 2.37726 + 536 C 18 py Val( 2p) 0.54926 -0.07137 + 537 C 18 py Ryd( 3p) 0.00163 0.95151 + 538 C 18 py Ryd( 4p) 0.00014 2.46303 + 539 C 18 pz Val( 2p) 0.54333 -0.10610 + 540 C 18 pz Ryd( 3p) 0.00096 0.73665 + 541 C 18 pz Ryd( 4p) 0.00018 1.71649 + 542 C 18 dxy Ryd( 3d) 0.00052 1.90064 + 543 C 18 dxy Ryd( 4d) 0.00031 3.51652 + 544 C 18 dxz Ryd( 3d) 0.00023 1.55343 + 545 C 18 dxz Ryd( 4d) 0.00016 3.10066 + 546 C 18 dyz Ryd( 3d) 0.00050 1.57746 + 547 C 18 dyz Ryd( 4d) 0.00006 3.18870 + 548 C 18 dx2y2 Ryd( 3d) 0.00101 1.67312 + 549 C 18 dx2y2 Ryd( 4d) 0.00019 3.31333 + 550 C 18 dz2 Ryd( 3d) 0.00036 1.49967 + 551 C 18 dz2 Ryd( 4d) 0.00003 3.09918 + 552 C 18 f(0) Ryd( 4f) 0.00011 3.54599 + 553 C 18 f(C1) Ryd( 4f) 0.00004 3.55601 + 554 C 18 f(S1) Ryd( 4f) 0.00013 3.38474 + 555 C 18 f(C2) Ryd( 4f) 0.00005 3.63132 + 556 C 18 f(S2) Ryd( 4f) 0.00006 3.72976 + 557 C 18 f(C3) Ryd( 4f) 0.00005 4.08650 + 558 C 18 f(S3) Ryd( 4f) 0.00002 3.95928 + + 559 C 19 S Cor( 1S) 0.99955 -10.02384 + 560 C 19 S Val( 2S) 0.47708 -0.20275 + 561 C 19 S Ryd( 3S) 0.00042 1.31371 + 562 C 19 S Ryd( 4S) 0.00006 1.62715 + 563 C 19 S Ryd( 5S) 0.00000 21.27100 + 564 C 19 px Val( 2p) 0.52049 -0.05062 + 565 C 19 px Ryd( 3p) 0.00169 1.09946 + 566 C 19 px Ryd( 4p) 0.00011 2.49761 + 567 C 19 py Val( 2p) 0.53126 -0.06347 + 568 C 19 py Ryd( 3p) 0.00181 1.00004 + 569 C 19 py Ryd( 4p) 0.00011 2.27344 + 570 C 19 pz Val( 2p) 0.44466 -0.08649 + 571 C 19 pz Ryd( 3p) 0.00087 0.73472 + 572 C 19 pz Ryd( 4p) 0.00017 1.68229 + 573 C 19 dxy Ryd( 3d) 0.00084 1.76686 + 574 C 19 dxy Ryd( 4d) 0.00026 3.31266 + 575 C 19 dxz Ryd( 3d) 0.00035 1.59694 + 576 C 19 dxz Ryd( 4d) 0.00014 3.03099 + 577 C 19 dyz Ryd( 3d) 0.00038 1.64691 + 578 C 19 dyz Ryd( 4d) 0.00009 3.08598 + 579 C 19 dx2y2 Ryd( 3d) 0.00057 1.91523 + 580 C 19 dx2y2 Ryd( 4d) 0.00020 3.42700 + 581 C 19 dz2 Ryd( 3d) 0.00034 1.54729 + 582 C 19 dz2 Ryd( 4d) 0.00004 3.02220 + 583 C 19 f(0) Ryd( 4f) 0.00013 3.48823 + 584 C 19 f(C1) Ryd( 4f) 0.00005 3.62962 + 585 C 19 f(S1) Ryd( 4f) 0.00010 3.27684 + 586 C 19 f(C2) Ryd( 4f) 0.00006 3.64179 + 587 C 19 f(S2) Ryd( 4f) 0.00005 3.69565 + 588 C 19 f(C3) Ryd( 4f) 0.00004 4.03456 + 589 C 19 f(S3) Ryd( 4f) 0.00003 3.97325 + + 590 H 20 S Val( 1S) 0.39771 0.03137 + 591 H 20 S Ryd( 2S) 0.00050 0.63913 + 592 H 20 S Ryd( 3S) 0.00009 2.25723 + 593 H 20 px Ryd( 2p) 0.00011 2.94859 + 594 H 20 py Ryd( 2p) 0.00009 2.76006 + 595 H 20 pz Ryd( 2p) 0.00007 2.31640 + + 596 H 21 S Val( 1S) 0.39194 0.03282 + 597 H 21 S Ryd( 2S) 0.00020 1.16531 + 598 H 21 S Ryd( 3S) 0.00009 1.65543 + 599 H 21 px Ryd( 2p) 0.00005 2.74523 + 600 H 21 py Ryd( 2p) 0.00021 2.93047 + 601 H 21 pz Ryd( 2p) 0.00008 2.28171 + + 602 H 22 S Val( 1S) 0.39857 0.03131 + 603 H 22 S Ryd( 2S) 0.00018 0.98143 + 604 H 22 S Ryd( 3S) 0.00009 1.76840 + 605 H 22 px Ryd( 2p) 0.00020 2.94354 + 606 H 22 py Ryd( 2p) 0.00008 2.73799 + 607 H 22 pz Ryd( 2p) 0.00004 2.24875 + + 608 H 23 S Val( 1S) 0.39299 0.03353 + 609 H 23 S Ryd( 2S) 0.00016 1.15663 + 610 H 23 S Ryd( 3S) 0.00010 1.59113 + 611 H 23 px Ryd( 2p) 0.00016 2.91860 + 612 H 23 py Ryd( 2p) 0.00009 2.75901 + 613 H 23 pz Ryd( 2p) 0.00008 2.28482 + + 614 H 24 S Val( 1S) 0.39655 0.03457 + 615 H 24 S Ryd( 2S) 0.00021 1.32542 + 616 H 24 S Ryd( 3S) 0.00008 1.53494 + 617 H 24 px Ryd( 2p) 0.00006 2.74979 + 618 H 24 py Ryd( 2p) 0.00022 2.93216 + 619 H 24 pz Ryd( 2p) 0.00008 2.29136 + + 620 H 25 S Val( 1S) 0.39742 0.03141 + 621 H 25 S Ryd( 2S) 0.00048 0.67046 + 622 H 25 S Ryd( 3S) 0.00009 2.25865 + 623 H 25 px Ryd( 2p) 0.00009 2.92545 + 624 H 25 py Ryd( 2p) 0.00009 2.75878 + 625 H 25 pz Ryd( 2p) 0.00007 2.37852 + + 626 H 26 S Val( 1S) 0.39201 0.03142 + 627 H 26 S Ryd( 2S) 0.00043 0.70542 + 628 H 26 S Ryd( 3S) 0.00009 2.24419 + 629 H 26 px Ryd( 2p) 0.00007 2.88042 + 630 H 26 py Ryd( 2p) 0.00011 2.84619 + 631 H 26 pz Ryd( 2p) 0.00009 2.39865 + + 632 H 27 S Val( 1S) 0.39640 0.03149 + 633 H 27 S Ryd( 2S) 0.00055 0.66365 + 634 H 27 S Ryd( 3S) 0.00009 2.24422 + 635 H 27 px Ryd( 2p) 0.00007 2.85197 + 636 H 27 py Ryd( 2p) 0.00014 3.02628 + 637 H 27 pz Ryd( 2p) 0.00007 2.21401 + + 638 H 28 S Val( 1S) 0.39483 0.03381 + 639 H 28 S Ryd( 2S) 0.00018 1.16081 + 640 H 28 S Ryd( 3S) 0.00009 1.68059 + 641 H 28 px Ryd( 2p) 0.00012 2.89580 + 642 H 28 py Ryd( 2p) 0.00015 2.90286 + 643 H 28 pz Ryd( 2p) 0.00006 2.17448 + + 644 H 29 S Val( 1S) 0.39570 0.03372 + 645 H 29 S Ryd( 2S) 0.00019 0.99121 + 646 H 29 S Ryd( 3S) 0.00009 1.75927 + 647 H 29 px Ryd( 2p) 0.00023 3.01814 + 648 H 29 py Ryd( 2p) 0.00004 2.75608 + 649 H 29 pz Ryd( 2p) 0.00005 2.16991 + + 650 H 30 S Val( 1S) 0.39488 0.03363 + 651 H 30 S Ryd( 2S) 0.00018 1.15812 + 652 H 30 S Ryd( 3S) 0.00009 1.68219 + 653 H 30 px Ryd( 2p) 0.00006 2.81108 + 654 H 30 py Ryd( 2p) 0.00021 2.98760 + 655 H 30 pz Ryd( 2p) 0.00006 2.17286 + + 656 H 31 S Val( 1S) 0.39660 0.03105 + 657 H 31 S Ryd( 2S) 0.00047 0.66408 + 658 H 31 S Ryd( 3S) 0.00010 2.25124 + 659 H 31 px Ryd( 2p) 0.00009 2.93534 + 660 H 31 py Ryd( 2p) 0.00011 2.94456 + 661 H 31 pz Ryd( 2p) 0.00007 2.21523 + + 662 H 32 S Val( 1S) 0.39229 0.03432 + 663 H 32 S Ryd( 3S) 0.00024 1.49813 + 664 H 32 S Ryd( 2S) 0.00008 1.43790 + 665 H 32 px Ryd( 2p) 0.00014 2.92824 + 666 H 32 py Ryd( 2p) 0.00012 2.78450 + 667 H 32 pz Ryd( 2p) 0.00010 2.39085 + + 668 H 33 S Val( 1S) 0.39626 0.03477 + 669 H 33 S Ryd( 3S) 0.00018 1.49637 + 670 H 33 S Ryd( 2S) 0.00008 1.40760 + 671 H 33 px Ryd( 2p) 0.00008 2.83461 + 672 H 33 py Ryd( 2p) 0.00017 2.82373 + 673 H 33 pz Ryd( 2p) 0.00009 2.36193 + + WARNING: Population inversion found on atom C 1 + Population inversion found on atom C 2 + Population inversion found on atom C 3 + Population inversion found on atom C 8 + Population inversion found on atom C 9 + Population inversion found on atom C 10 + Population inversion found on atom C 11 + Population inversion found on atom C 12 + Population inversion found on atom C 13 + Population inversion found on atom C 15 + Population inversion found on atom C 16 + Population inversion found on atom C 17 + Population inversion found on atom H 32 + Population inversion found on atom H 33 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 0.80281 0.99919 1.19192 0.00609 2.19719 + C 2 -0.16798 0.99950 2.15899 0.00949 3.16798 + C 3 0.01743 0.99954 1.97389 0.00915 2.98257 + C 4 -0.14475 0.99959 2.13581 0.00935 3.14475 + C 5 -0.00131 0.99960 1.99251 0.00921 3.00131 + C 6 -0.14564 0.99959 2.13646 0.00958 3.14564 + C 7 0.01471 0.99955 1.97666 0.00908 2.98529 + C 8 -0.17244 0.99950 2.16378 0.00916 3.17244 + C 9 0.02198 0.99954 1.97000 0.00848 2.97802 + C 10 -0.13997 0.99955 2.13171 0.00872 3.13997 + C 11 0.07889 0.99953 1.91193 0.00966 2.92111 + C 12 -0.03935 0.99953 2.03014 0.00969 3.03935 + C 13 -0.07843 0.99955 2.06965 0.00923 3.07843 + C 14 -0.10733 0.99960 2.09837 0.00936 3.10733 + C 15 -0.08613 0.99959 2.07696 0.00957 3.08613 + C 16 -0.10745 0.99960 2.09849 0.00936 3.10745 + C 17 -0.07853 0.99955 2.06980 0.00918 3.07853 + C 18 -0.14063 0.99955 2.13202 0.00906 3.14063 + C 19 0.01804 0.99955 1.97350 0.00891 2.98196 + H 20 0.10143 0.00000 0.39771 0.00086 0.39857 + H 21 0.10743 0.00000 0.39194 0.00062 0.39257 + H 22 0.10084 0.00000 0.39857 0.00059 0.39916 + H 23 0.10642 0.00000 0.39299 0.00059 0.39358 + H 24 0.10280 0.00000 0.39655 0.00065 0.39720 + H 25 0.10177 0.00000 0.39742 0.00081 0.39823 + H 26 0.10720 0.00000 0.39201 0.00079 0.39280 + H 27 0.10268 0.00000 0.39640 0.00092 0.39732 + H 28 0.10457 0.00000 0.39483 0.00060 0.39543 + H 29 0.10370 0.00000 0.39570 0.00060 0.39630 + H 30 0.10452 0.00000 0.39488 0.00060 0.39548 + H 31 0.10256 0.00000 0.39660 0.00084 0.39744 + H 32 0.10704 0.00000 0.39229 0.00068 0.39296 + H 33 0.10314 0.00000 0.39626 0.00060 0.39686 + ======================================================================= + * Total * 1.00000 18.99119 43.82672 0.18208 63.00000 + + Natural Population + -------------------------------------------------------- + Core 18.99119 ( 99.9536% of 19) + Valence 43.82672 ( 99.6062% of 44) + Natural Minimal Basis 62.81792 ( 99.7110% of 63) + Natural Rydberg Basis 0.18208 ( 0.2890% of 63) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.42)2p( 0.77) + C 2 [core]2S( 0.47)2p( 1.69)3p( 0.01) + C 3 [core]2S( 0.48)2p( 1.50) + C 4 [core]2S( 0.49)2p( 1.65) + C 5 [core]2S( 0.48)2p( 1.51) + C 6 [core]2S( 0.49)2p( 1.65) + C 7 [core]2S( 0.48)2p( 1.50) + C 8 [core]2S( 0.47)2p( 1.69) + C 9 [core]2S( 0.48)2p( 1.49) + C 10 [core]2S( 0.49)2p( 1.65) + C 11 [core]2S( 0.45)2p( 1.46)3p( 0.01) + C 12 [core]2S( 0.46)2p( 1.57)3p( 0.01) + C 13 [core]2S( 0.48)2p( 1.59) + C 14 [core]2S( 0.49)2p( 1.61) + C 15 [core]2S( 0.49)2p( 1.59)3p( 0.01) + C 16 [core]2S( 0.49)2p( 1.61)3p( 0.01) + C 17 [core]2S( 0.48)2p( 1.59) + C 18 [core]2S( 0.49)2p( 1.65) + C 19 [core]2S( 0.48)2p( 1.50) + H 20 1S( 0.40) + H 21 1S( 0.39) + H 22 1S( 0.40) + H 23 1S( 0.39) + H 24 1S( 0.40) + H 25 1S( 0.40) + H 26 1S( 0.39) + H 27 1S( 0.40) + H 28 1S( 0.39) + H 29 1S( 0.40) + H 30 1S( 0.39) + H 31 1S( 0.40) + H 32 1S( 0.39) + H 33 1S( 0.40) + + + NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 0.90 58.37291 4.62709 19 35 0 9 9 0 0.03 + 2(2) 0.90 58.37291 4.62709 19 35 0 9 9 0 0.03 + 3(1) 0.80 60.51405 2.48595 19 42 0 2 2 0 0.03 + 4(2) 0.80 60.21943 2.78057 19 41 0 3 3 0 0.03 + 5(3) 0.80 60.51405 2.48595 19 42 0 2 2 0 0.03 + 6(1) 0.70 60.77955 2.22045 19 44 0 0 0 0 0.03 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 18.99118 ( 99.954% of 19) + Valence Lewis 41.78837 ( 94.974% of 44) + ================== ============================ + Total Lewis 60.77955 ( 96.475% of 63) + ----------------------------------------------------- + Valence non-Lewis 2.10490 ( 3.341% of 63) + Rydberg non-Lewis 0.11555 ( 0.183% of 63) + ================== ============================ + Total non-Lewis 2.22045 ( 3.525% of 63) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (0.99042) BD ( 1) C 1 - C 2 + ( 44.60%) 0.6679* C 1 s( 48.29%)p 1.07( 51.60%)d 0.00( 0.08%) + f 0.00( 0.03%) + -0.0000 0.6949 0.0078 0.0007 0.0004 + 0.6806 -0.0175 -0.0042 0.2251 -0.0189 + 0.0022 -0.0375 -0.0010 0.0031 0.0233 + -0.0026 -0.0005 0.0010 -0.0024 -0.0028 + 0.0092 -0.0063 -0.0107 0.0050 0.0005 + -0.0068 -0.0032 -0.0011 0.0004 0.0096 + 0.0107 + ( 55.40%) 0.7443* C 2 s( 33.02%)p 2.03( 66.88%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0001 0.5746 0.0011 0.0008 0.0003 + -0.7110 -0.0129 0.0128 -0.4013 0.0049 + 0.0058 0.0427 -0.0004 -0.0005 0.0185 + 0.0104 0.0000 -0.0013 -0.0048 0.0000 + 0.0192 0.0019 -0.0098 -0.0068 -0.0001 + 0.0053 0.0033 0.0014 -0.0005 -0.0009 + -0.0058 + 2. (0.99059) BD ( 1) C 1 - C 8 + ( 44.53%) 0.6673* C 1 s( 48.11%)p 1.08( 51.78%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0000 0.6936 0.0081 0.0005 0.0003 + -0.7182 0.0237 0.0035 0.0334 -0.0130 + 0.0030 0.0114 0.0034 -0.0035 -0.0140 + -0.0011 0.0010 -0.0000 0.0019 0.0031 + 0.0203 -0.0071 -0.0113 0.0044 0.0003 + 0.0073 -0.0010 0.0003 -0.0000 -0.0139 + -0.0004 + ( 55.47%) 0.7448* C 8 s( 33.45%)p 1.99( 66.45%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0001 0.5783 0.0018 0.0009 0.0003 + 0.7959 0.0107 -0.0123 -0.1751 0.0085 + 0.0013 0.0063 -0.0005 0.0001 -0.0056 + -0.0072 0.0005 0.0000 0.0058 -0.0013 + 0.0258 0.0067 -0.0105 -0.0065 -0.0007 + -0.0061 0.0013 -0.0004 -0.0019 0.0051 + -0.0029 + 3. (0.70939) BD ( 2) C 1 - C 8 + ( 21.34%) 0.4619* C 1 s( 0.43%)p99.99( 99.39%)d 0.31( 0.14%) + f 0.10( 0.04%) + -0.0021 -0.0658 -0.0002 -0.0007 -0.0003 + -0.0290 -0.0052 -0.0029 0.4403 0.0027 + -0.0031 0.8938 -0.0175 0.0026 -0.0127 + -0.0001 -0.0257 -0.0025 0.0171 0.0081 + -0.0068 -0.0019 -0.0093 -0.0058 -0.0117 + -0.0012 -0.0029 0.0141 0.0042 -0.0017 + 0.0075 + ( 78.66%) 0.8869* C 8 s( 0.10%)p99.99( 99.87%)d 0.13( 0.01%) + f 0.22( 0.02%) + 0.0003 0.0311 0.0009 0.0007 -0.0001 + 0.0743 -0.0039 -0.0025 0.4720 0.0065 + 0.0024 0.8776 0.0071 0.0082 0.0048 + -0.0021 0.0093 -0.0030 0.0002 -0.0013 + -0.0018 0.0014 -0.0004 -0.0001 -0.0068 + -0.0011 -0.0093 0.0078 -0.0022 0.0015 + 0.0028 + 4. (0.97707) BD ( 1) C 2 - C 3 + ( 52.83%) 0.7269* C 2 s( 34.03%)p 1.94( 65.93%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0006 0.5834 -0.0029 0.0005 -0.0002 + 0.0631 0.0146 0.0031 0.7541 0.0002 + 0.0045 0.2939 -0.0044 0.0026 -0.0015 + 0.0023 0.0007 0.0005 0.0091 0.0061 + -0.0105 -0.0085 -0.0046 -0.0035 -0.0026 + -0.0010 -0.0020 -0.0030 0.0011 -0.0020 + -0.0029 + ( 47.17%) 0.6868* C 3 s( 33.79%)p 1.95( 66.01%)d 0.01( 0.17%) + f 0.00( 0.02%) + 0.0004 0.5813 -0.0005 -0.0010 0.0000 + -0.1078 -0.0167 -0.0006 -0.7654 -0.0148 + 0.0089 -0.2492 -0.0022 0.0054 0.0050 + 0.0010 -0.0009 0.0017 0.0244 0.0031 + -0.0272 -0.0067 -0.0180 -0.0009 0.0072 + 0.0003 0.0050 0.0075 -0.0006 0.0044 + 0.0069 + 5. (0.78036) BD ( 2) C 2 - C 3 + ( 62.84%) 0.7927* C 2 s( 0.11%)p99.99( 99.86%)d 0.10( 0.01%) + f 0.21( 0.02%) + 0.0005 -0.0325 -0.0019 -0.0002 0.0001 + 0.2247 -0.0022 -0.0027 -0.3480 -0.0068 + -0.0017 0.9094 0.0046 0.0072 0.0043 + -0.0010 -0.0067 0.0027 -0.0008 0.0041 + 0.0003 0.0014 0.0024 0.0037 -0.0088 + -0.0049 0.0077 0.0041 0.0056 0.0027 + -0.0002 + ( 37.16%) 0.6096* C 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + -0.0001 -0.0073 0.0008 -0.0004 0.0000 + 0.2185 0.0006 0.0029 -0.3346 0.0036 + -0.0055 0.9161 -0.0061 0.0113 -0.0052 + -0.0032 -0.0005 0.0041 -0.0091 -0.0071 + -0.0055 -0.0011 -0.0092 -0.0067 -0.0097 + -0.0063 0.0147 0.0001 0.0048 0.0002 + 0.0019 + 6. (0.98474) BD ( 1) C 2 - C 7 + ( 52.47%) 0.7243* C 2 s( 32.78%)p 2.05( 67.17%)d 0.00( 0.05%) + f 0.00( 0.00%) + 0.0001 0.5725 -0.0039 -0.0019 -0.0001 + 0.6624 0.0061 0.0025 -0.3851 0.0097 + -0.0020 -0.2905 0.0040 -0.0012 -0.0156 + -0.0060 -0.0087 -0.0046 0.0035 0.0031 + 0.0098 0.0018 -0.0036 -0.0035 0.0035 + -0.0014 0.0012 -0.0017 0.0024 0.0015 + -0.0031 + ( 47.53%) 0.6894* C 7 s( 34.19%)p 1.92( 65.62%)d 0.00( 0.17%) + f 0.00( 0.02%) + 0.0003 0.5847 -0.0023 -0.0041 -0.0000 + -0.6680 -0.0230 0.0101 0.3615 -0.0038 + -0.0068 0.2802 0.0034 -0.0050 -0.0236 + -0.0054 -0.0200 -0.0030 0.0160 0.0007 + 0.0110 0.0031 -0.0173 -0.0004 -0.0078 + 0.0034 -0.0025 0.0030 -0.0072 -0.0014 + 0.0072 + 7. (0.99043) BD ( 1) C 3 - C 4 + ( 49.78%) 0.7056* C 3 s( 37.11%)p 1.69( 62.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0001 0.6089 0.0175 0.0044 -0.0001 + 0.6984 0.0088 -0.0016 0.3715 0.0293 + 0.0040 -0.0261 0.0085 0.0025 0.0147 + 0.0087 -0.0080 0.0022 -0.0007 -0.0010 + 0.0253 0.0016 -0.0179 -0.0030 -0.0011 + -0.0060 -0.0045 -0.0018 0.0005 -0.0008 + 0.0067 + ( 50.22%) 0.7087* C 4 s( 35.99%)p 1.77( 63.87%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0001 0.5999 0.0052 0.0032 -0.0003 + -0.7201 -0.0315 0.0051 -0.3441 0.0087 + 0.0044 0.0247 0.0107 0.0003 0.0279 + 0.0035 0.0010 -0.0011 0.0032 -0.0019 + 0.0091 0.0067 -0.0191 -0.0024 -0.0009 + 0.0068 0.0031 0.0017 -0.0001 -0.0024 + -0.0072 + 8. (0.98969) BD ( 1) C 3 - H 20 + ( 60.19%) 0.7758* C 3 s( 28.98%)p 2.45( 70.92%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0003 -0.5383 0.0093 0.0039 -0.0004 + 0.6714 -0.0088 -0.0102 -0.4018 0.0026 + 0.0055 -0.3111 0.0021 0.0050 0.0177 + 0.0057 0.0140 0.0035 -0.0083 -0.0012 + -0.0104 -0.0021 0.0087 0.0002 0.0064 + -0.0035 0.0011 -0.0026 0.0062 0.0010 + -0.0042 + ( 39.81%) 0.6309* H 20 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0017 -0.0006 -0.0142 0.0086 + 0.0070 + 9. (0.99148) BD ( 1) C 4 - C 5 + ( 50.48%) 0.7105* C 4 s( 35.56%)p 1.81( 64.28%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5963 0.0069 -0.0001 -0.0000 + 0.6568 0.0318 -0.0053 -0.3595 0.0097 + 0.0023 -0.2848 -0.0032 0.0018 -0.0276 + -0.0023 -0.0165 -0.0031 0.0152 -0.0009 + 0.0023 0.0062 -0.0097 -0.0015 0.0056 + -0.0041 0.0007 -0.0039 0.0056 0.0018 + -0.0051 + ( 49.52%) 0.7037* C 5 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5961 0.0070 0.0009 0.0000 + -0.6284 -0.0045 0.0050 0.4062 0.0339 + -0.0029 0.2864 0.0138 -0.0023 -0.0139 + -0.0088 -0.0169 -0.0044 0.0094 0.0027 + 0.0179 0.0015 -0.0159 -0.0010 -0.0056 + 0.0028 -0.0011 0.0017 -0.0067 0.0018 + 0.0048 + 10. (0.79558) BD ( 2) C 4 - C 5 + ( 59.57%) 0.7718* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0001 0.0041 0.0009 0.0001 0.0000 + 0.2016 -0.0053 0.0038 -0.3491 0.0079 + -0.0063 0.9144 -0.0209 0.0171 -0.0019 + -0.0024 -0.0015 0.0021 -0.0084 -0.0051 + -0.0034 -0.0017 -0.0066 -0.0050 -0.0089 + -0.0067 0.0101 0.0032 0.0041 0.0011 + -0.0007 + ( 40.43%) 0.6359* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + 0.0000 0.0015 0.0005 0.0002 0.0000 + 0.1990 -0.0035 0.0036 -0.3416 0.0048 + -0.0057 0.9179 -0.0128 0.0161 0.0042 + 0.0046 -0.0125 -0.0091 -0.0043 0.0025 + -0.0043 -0.0006 0.0027 0.0062 -0.0092 + -0.0066 0.0116 0.0018 0.0040 0.0007 + 0.0003 + 11. (0.98725) BD ( 1) C 4 - H 21 + ( 60.68%) 0.7790* C 4 s( 28.40%)p 2.52( 71.51%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5328 -0.0113 -0.0033 0.0002 + 0.0739 -0.0023 -0.0016 0.7928 -0.0183 + -0.0071 0.2840 -0.0062 -0.0027 -0.0016 + 0.0031 0.0055 0.0001 0.0082 0.0047 + -0.0242 -0.0052 0.0032 -0.0045 -0.0082 + -0.0028 -0.0063 -0.0066 -0.0013 -0.0025 + -0.0007 + ( 39.32%) 0.6271* H 21 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0016 0.0010 -0.0014 -0.0217 + -0.0080 + 12. (0.99151) BD ( 1) C 5 - C 6 + ( 49.56%) 0.7040* C 5 s( 35.56%)p 1.81( 64.30%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5962 0.0070 0.0016 -0.0000 + -0.0462 0.0243 0.0008 -0.7524 -0.0234 + 0.0054 -0.2709 -0.0138 0.0017 0.0134 + -0.0015 0.0018 0.0005 0.0179 0.0048 + -0.0209 -0.0083 -0.0170 -0.0012 0.0055 + 0.0008 0.0033 0.0069 0.0008 -0.0005 + 0.0057 + ( 50.44%) 0.7102* C 6 s( 35.58%)p 1.81( 64.28%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5964 0.0065 0.0010 0.0001 + 0.0974 0.0270 -0.0008 0.7527 0.0206 + -0.0058 0.2561 0.0017 -0.0020 -0.0062 + 0.0052 -0.0033 0.0027 0.0205 0.0036 + -0.0240 -0.0079 -0.0115 -0.0023 -0.0051 + -0.0013 -0.0042 -0.0054 0.0017 -0.0044 + -0.0046 + 13. (0.98918) BD ( 1) C 5 - H 22 + ( 60.07%) 0.7751* C 5 s( 28.83%)p 2.47( 71.08%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5368 -0.0094 -0.0022 0.0003 + 0.7491 -0.0157 -0.0075 0.3859 -0.0080 + -0.0038 -0.0196 0.0004 0.0003 0.0191 + 0.0067 0.0035 -0.0008 -0.0079 0.0003 + 0.0136 0.0049 -0.0042 -0.0055 0.0007 + -0.0098 -0.0054 -0.0058 0.0034 0.0003 + 0.0041 + ( 39.93%) 0.6319* H 22 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0000 0.0009 -0.0211 -0.0108 + 0.0006 + 14. (0.99182) BD ( 1) C 6 - C 7 + ( 50.26%) 0.7090* C 6 s( 36.01%)p 1.77( 63.85%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6000 0.0058 0.0017 -0.0004 + -0.6988 -0.0115 0.0066 -0.3858 -0.0317 + 0.0024 0.0074 -0.0093 -0.0006 0.0185 + 0.0081 -0.0053 0.0009 0.0007 -0.0008 + 0.0220 0.0037 -0.0192 -0.0037 0.0002 + 0.0058 0.0036 0.0005 -0.0007 0.0011 + -0.0077 + ( 49.74%) 0.7052* C 7 s( 36.70%)p 1.72( 63.16%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6056 0.0150 0.0033 -0.0001 + 0.7098 0.0313 -0.0011 0.3549 -0.0102 + -0.0027 -0.0260 -0.0103 -0.0014 0.0283 + 0.0041 0.0019 -0.0011 0.0050 -0.0031 + 0.0043 0.0087 -0.0193 -0.0018 0.0011 + -0.0064 -0.0029 -0.0020 0.0001 0.0027 + 0.0064 + 15. (0.82651) BD ( 2) C 6 - C 7 + ( 58.60%) 0.7655* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 0.0022 0.0004 -0.0006 0.0001 + 0.1994 -0.0050 0.0040 -0.3401 0.0079 + -0.0064 0.9183 -0.0219 0.0174 0.0032 + 0.0036 -0.0080 -0.0081 0.0013 -0.0000 + -0.0011 -0.0016 0.0045 0.0038 -0.0095 + -0.0054 0.0107 0.0018 0.0054 0.0014 + 0.0008 + ( 41.40%) 0.6434* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + -0.0000 0.0009 0.0007 -0.0006 0.0000 + 0.2023 -0.0032 0.0038 -0.3391 0.0060 + -0.0067 0.9180 -0.0145 0.0184 0.0022 + -0.0029 0.0043 0.0109 0.0083 0.0077 + 0.0049 0.0049 0.0048 0.0009 -0.0097 + -0.0081 0.0115 0.0034 0.0034 0.0004 + -0.0009 + 16. (0.98812) BD ( 1) C 6 - H 23 + ( 60.62%) 0.7786* C 6 s( 28.36%)p 2.52( 71.54%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5324 -0.0112 -0.0029 0.0003 + 0.6780 -0.0156 -0.0063 -0.4072 0.0092 + 0.0032 -0.2993 0.0068 0.0026 -0.0230 + -0.0056 -0.0098 -0.0046 0.0005 0.0031 + 0.0086 0.0034 0.0035 -0.0036 0.0086 + -0.0056 0.0015 -0.0008 0.0067 0.0014 + -0.0008 + ( 39.38%) 0.6276* H 23 s( 99.95%)p 0.00( 0.05%) + 0.9997 0.0009 0.0010 -0.0185 0.0114 + 0.0083 + 17. (0.98850) BD ( 1) C 7 - H 24 + ( 60.24%) 0.7761* C 7 s( 29.03%)p 2.44( 70.88%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0003 -0.5387 0.0081 -0.0004 -0.0004 + 0.0736 -0.0022 0.0003 0.7916 -0.0156 + -0.0036 0.2767 -0.0054 -0.0007 -0.0052 + 0.0000 -0.0058 -0.0001 -0.0071 -0.0064 + 0.0202 0.0091 -0.0001 0.0035 -0.0093 + -0.0025 -0.0068 -0.0071 -0.0021 -0.0021 + -0.0006 + ( 39.76%) 0.6306* H 24 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0009 -0.0007 -0.0031 -0.0224 + -0.0078 + 18. (0.97626) BD ( 1) C 8 - C 9 + ( 52.86%) 0.7270* C 8 s( 33.89%)p 1.95( 66.08%)d 0.00( 0.03%) + f 0.00( 0.00%) + -0.0006 0.5821 -0.0033 0.0002 -0.0001 + -0.2711 -0.0145 -0.0019 0.6757 -0.0039 + 0.0024 -0.3612 0.0046 -0.0024 -0.0059 + -0.0054 0.0044 0.0025 -0.0099 -0.0065 + -0.0075 -0.0055 -0.0036 -0.0018 0.0035 + 0.0008 -0.0007 0.0021 0.0030 0.0031 + 0.0004 + ( 47.14%) 0.6866* C 9 s( 33.68%)p 1.96( 66.12%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0004 0.5804 0.0011 -0.0011 0.0002 + 0.3240 0.0181 -0.0024 -0.6659 -0.0087 + 0.0079 0.3351 0.0029 -0.0052 -0.0173 + -0.0027 0.0085 0.0016 -0.0280 -0.0007 + -0.0229 -0.0007 -0.0098 -0.0006 -0.0080 + -0.0019 0.0016 -0.0066 -0.0064 -0.0062 + 0.0001 + 19. (0.98422) BD ( 1) C 8 - C 19 + ( 52.47%) 0.7244* C 8 s( 32.51%)p 2.07( 67.44%)d 0.00( 0.05%) + f 0.00( 0.00%) + 0.0001 0.5702 -0.0045 -0.0016 -0.0002 + -0.5350 -0.0083 0.0002 -0.5378 0.0074 + -0.0024 0.3143 -0.0052 0.0011 0.0169 + 0.0058 -0.0089 -0.0038 -0.0054 -0.0047 + 0.0012 -0.0015 -0.0033 -0.0025 -0.0037 + 0.0005 0.0011 -0.0001 0.0029 0.0009 + -0.0032 + ( 47.53%) 0.6894* C 19 s( 34.06%)p 1.93( 65.75%)d 0.00( 0.17%) + f 0.00( 0.02%) + 0.0003 0.5836 -0.0020 -0.0033 -0.0000 + 0.5479 0.0218 -0.0086 0.5052 0.0024 + -0.0081 -0.3183 -0.0023 0.0048 0.0260 + 0.0047 -0.0161 -0.0029 -0.0235 -0.0005 + -0.0038 0.0012 -0.0129 -0.0006 0.0084 + -0.0020 -0.0016 0.0010 -0.0082 -0.0035 + 0.0063 + 20. (0.98984) BD ( 1) C 9 - C 10 + ( 49.61%) 0.7043* C 9 s( 37.36%)p 1.67( 62.50%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0001 0.6110 0.0167 0.0039 -0.0002 + -0.7751 -0.0181 0.0017 0.1517 0.0245 + 0.0047 -0.0044 -0.0116 -0.0028 -0.0000 + -0.0061 -0.0057 0.0030 -0.0021 0.0012 + 0.0296 0.0042 -0.0183 -0.0021 0.0016 + 0.0067 -0.0018 0.0006 0.0017 -0.0053 + 0.0048 + ( 50.39%) 0.7099* C 10 s( 36.43%)p 1.74( 63.43%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6034 0.0143 0.0049 0.0003 + 0.7856 0.0229 -0.0006 -0.1266 0.0163 + 0.0041 0.0130 -0.0099 -0.0032 -0.0208 + 0.0020 0.0075 -0.0023 -0.0037 0.0028 + 0.0209 0.0075 -0.0173 -0.0017 0.0010 + -0.0066 0.0010 -0.0006 -0.0014 0.0071 + -0.0022 + 21. (0.83854) BD ( 2) C 9 - C 10 + ( 41.67%) 0.6455* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0007 -0.0019 -0.0012 0.0000 + 0.0899 -0.0010 0.0028 0.4822 -0.0096 + 0.0131 0.8705 -0.0138 0.0219 -0.0052 + -0.0065 -0.0109 -0.0102 0.0008 -0.0010 + 0.0030 -0.0027 0.0048 0.0019 -0.0061 + -0.0007 -0.0147 0.0075 -0.0029 0.0021 + 0.0013 + ( 58.33%) 0.7637* C 10 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0050 -0.0004 -0.0011 0.0002 + 0.0688 -0.0015 0.0013 0.4917 -0.0126 + 0.0128 0.8671 -0.0175 0.0205 -0.0016 + 0.0054 0.0051 0.0067 -0.0035 -0.0037 + 0.0050 0.0021 0.0080 0.0024 -0.0057 + -0.0048 -0.0138 0.0075 -0.0006 -0.0016 + 0.0029 + 22. (0.98948) BD ( 1) C 9 - H 25 + ( 60.22%) 0.7760* C 9 s( 28.86%)p 2.46( 71.05%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0003 0.5371 -0.0099 -0.0033 0.0004 + 0.5322 -0.0071 -0.0080 0.5465 -0.0054 + -0.0076 -0.3582 0.0026 0.0058 0.0204 + 0.0035 -0.0134 -0.0022 -0.0134 -0.0009 + 0.0002 -0.0014 -0.0068 0.0008 0.0066 + -0.0020 -0.0004 0.0014 -0.0068 -0.0019 + 0.0035 + ( 39.78%) 0.6307* H 25 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0020 0.0005 -0.0113 -0.0113 + 0.0078 + 23. (0.98752) BD ( 1) C 10 - C 11 + ( 49.63%) 0.7045* C 10 s( 35.23%)p 1.83( 64.57%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5935 -0.0020 -0.0017 -0.0004 + -0.5399 -0.0189 0.0065 -0.4962 -0.0022 + 0.0075 0.3278 0.0012 -0.0052 0.0308 + 0.0017 -0.0188 -0.0013 -0.0214 -0.0000 + -0.0043 0.0011 -0.0107 0.0000 -0.0064 + 0.0021 0.0009 -0.0001 0.0082 0.0038 + -0.0059 + ( 50.37%) 0.7097* C 11 s( 33.68%)p 1.97( 66.27%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5804 0.0022 -0.0005 0.0003 + 0.5164 0.0074 0.0032 0.5402 -0.0094 + 0.0019 -0.3224 0.0095 -0.0021 0.0076 + 0.0097 -0.0074 -0.0051 -0.0069 -0.0054 + 0.0031 0.0000 -0.0083 -0.0030 0.0028 + -0.0008 -0.0008 0.0003 -0.0039 -0.0016 + 0.0023 + 24. (0.98714) BD ( 1) C 10 - H 26 + ( 60.71%) 0.7792* C 10 s( 28.26%)p 2.54( 71.66%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5315 -0.0112 -0.0035 0.0001 + -0.2887 0.0062 0.0043 0.7029 -0.0096 + -0.0093 -0.3727 0.0031 0.0059 -0.0141 + -0.0019 0.0073 0.0017 -0.0153 -0.0025 + -0.0118 -0.0041 -0.0045 0.0007 0.0062 + 0.0012 -0.0006 0.0057 0.0039 0.0034 + -0.0008 + ( 39.29%) 0.6268* H 26 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0025 0.0009 0.0065 -0.0142 + 0.0083 + 25. (0.98641) BD ( 1) C 11 - C 12 + ( 49.64%) 0.7046* C 11 s( 32.51%)p 2.07( 67.41%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5701 -0.0023 0.0009 -0.0001 + -0.8069 -0.0112 0.0119 0.1500 0.0021 + -0.0022 -0.0150 -0.0002 0.0003 -0.0074 + -0.0044 0.0016 0.0002 0.0036 -0.0012 + 0.0187 0.0118 -0.0102 -0.0073 0.0004 + 0.0076 -0.0013 0.0006 0.0027 -0.0070 + 0.0042 + ( 50.36%) 0.7096* C 12 s( 32.24%)p 2.10( 67.68%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5678 -0.0039 0.0005 -0.0001 + 0.8085 0.0107 -0.0141 -0.1504 -0.0019 + 0.0026 0.0149 0.0002 -0.0003 -0.0084 + -0.0027 0.0003 0.0006 -0.0024 0.0013 + 0.0222 0.0068 -0.0093 -0.0055 -0.0004 + -0.0080 0.0015 0.0007 0.0008 0.0065 + -0.0040 + 26. (0.98758) BD ( 1) C 11 - C 18 + ( 50.41%) 0.7100* C 11 s( 33.74%)p 1.96( 66.22%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5808 0.0031 -0.0009 0.0002 + 0.2755 0.0098 0.0029 -0.6929 0.0058 + -0.0029 0.3256 -0.0087 0.0023 -0.0081 + -0.0068 0.0055 0.0026 -0.0085 -0.0068 + -0.0053 -0.0063 -0.0057 -0.0025 -0.0028 + 0.0003 0.0007 -0.0029 -0.0019 -0.0025 + 0.0006 + ( 49.59%) 0.7042* C 18 s( 35.20%)p 1.84( 64.60%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5932 -0.0034 -0.0032 -0.0006 + -0.3125 -0.0195 0.0047 0.6551 0.0107 + -0.0112 -0.3443 -0.0026 0.0057 -0.0173 + -0.0044 0.0084 0.0024 -0.0289 -0.0016 + -0.0215 -0.0027 -0.0122 0.0002 0.0074 + 0.0003 -0.0012 0.0058 0.0056 0.0074 + -0.0009 + 27. (0.78045) BD ( 2) C 11 - C 18 + ( 39.75%) 0.6304* C 11 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.04%) + f 0.00( 0.01%) + 0.0001 0.0074 0.0008 0.0008 0.0001 + 0.0729 -0.0020 -0.0026 0.4527 0.0048 + 0.0044 0.8883 -0.0040 0.0074 0.0043 + 0.0030 0.0110 0.0049 -0.0006 -0.0077 + 0.0024 0.0062 0.0008 0.0094 -0.0056 + -0.0017 -0.0093 0.0050 -0.0009 0.0002 + 0.0006 + ( 60.25%) 0.7762* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0022 0.0007 0.0014 0.0000 + 0.0746 -0.0022 0.0008 0.4898 -0.0087 + 0.0068 0.8681 -0.0129 0.0132 0.0019 + 0.0027 0.0029 0.0036 0.0063 0.0027 + -0.0067 -0.0012 -0.0103 -0.0042 -0.0057 + 0.0005 -0.0156 0.0051 -0.0038 0.0021 + -0.0002 + 28. (0.98736) BD ( 1) C 12 - C 13 + ( 51.03%) 0.7144* C 12 s( 33.85%)p 1.95( 66.11%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5818 0.0019 -0.0007 0.0001 + -0.5223 -0.0067 -0.0046 -0.6188 0.0103 + -0.0024 -0.0725 0.0053 -0.0014 0.0153 + 0.0070 0.0034 0.0000 0.0014 0.0016 + 0.0002 -0.0012 -0.0089 -0.0029 0.0005 + 0.0017 0.0029 0.0002 -0.0015 0.0032 + -0.0024 + ( 48.97%) 0.6998* C 13 s( 35.31%)p 1.83( 64.49%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5942 -0.0023 -0.0015 -0.0004 + 0.5435 0.0214 -0.0058 0.5762 0.0027 + -0.0096 0.1299 -0.0001 -0.0013 0.0321 + 0.0067 0.0061 0.0010 0.0081 0.0011 + -0.0064 -0.0007 -0.0243 -0.0012 -0.0032 + -0.0050 -0.0063 -0.0006 0.0030 -0.0064 + 0.0059 + 29. (0.81235) BD ( 2) C 12 - C 13 + ( 51.97%) 0.7209* C 12 s( 0.01%)p99.99( 99.96%)d 1.53( 0.02%) + f 1.24( 0.01%) + -0.0000 -0.0106 -0.0007 0.0002 -0.0000 + -0.0297 -0.0032 -0.0024 -0.1014 -0.0048 + 0.0010 0.9941 0.0028 0.0059 0.0016 + 0.0022 -0.0083 -0.0065 -0.0001 -0.0070 + 0.0002 -0.0003 -0.0012 -0.0021 -0.0113 + 0.0011 0.0032 0.0002 -0.0007 0.0004 + 0.0003 + ( 48.03%) 0.6930* C 13 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + -0.0002 -0.0098 -0.0017 -0.0002 -0.0000 + -0.0549 0.0006 -0.0006 -0.1599 0.0035 + -0.0031 0.9850 -0.0115 0.0173 -0.0031 + -0.0001 0.0049 0.0001 0.0132 0.0088 + 0.0021 0.0009 0.0056 0.0018 -0.0171 + 0.0032 0.0067 0.0011 0.0043 0.0008 + -0.0005 + 30. (0.98731) BD ( 1) C 12 - C 17 + ( 51.04%) 0.7144* C 12 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5817 0.0019 -0.0006 0.0001 + -0.2678 -0.0098 -0.0036 0.7639 -0.0073 + 0.0035 0.0760 -0.0056 0.0014 -0.0116 + -0.0046 -0.0024 0.0004 0.0020 0.0012 + -0.0101 -0.0057 -0.0091 -0.0029 -0.0007 + 0.0006 -0.0033 -0.0008 -0.0009 0.0036 + -0.0017 + ( 48.96%) 0.6997* C 17 s( 35.33%)p 1.82( 64.47%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0001 0.5944 -0.0024 -0.0016 -0.0004 + 0.3037 0.0190 -0.0022 -0.7364 -0.0100 + 0.0108 -0.0978 0.0005 0.0019 -0.0198 + -0.0046 -0.0021 -0.0009 0.0084 0.0012 + -0.0263 -0.0050 -0.0247 -0.0013 0.0025 + -0.0025 0.0081 0.0021 0.0014 -0.0083 + 0.0030 + 31. (0.99097) BD ( 1) C 13 - C 14 + ( 50.12%) 0.7079* C 13 s( 36.16%)p 1.76( 63.71%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6011 0.0155 0.0045 0.0003 + -0.7870 -0.0229 0.0002 0.1280 -0.0203 + -0.0045 -0.0170 -0.0026 -0.0017 -0.0225 + 0.0010 -0.0011 0.0010 0.0007 -0.0008 + 0.0180 0.0096 -0.0184 -0.0013 0.0013 + 0.0070 0.0001 -0.0007 -0.0006 -0.0064 + 0.0010 + ( 49.88%) 0.7063* C 14 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0055 0.0022 -0.0003 + 0.7812 0.0194 -0.0071 -0.1674 -0.0297 + -0.0004 0.0108 -0.0034 -0.0002 -0.0017 + -0.0057 0.0025 -0.0005 0.0009 -0.0005 + 0.0285 0.0052 -0.0209 -0.0016 -0.0002 + -0.0078 0.0018 0.0004 0.0003 0.0053 + -0.0052 + 32. (0.98899) BD ( 1) C 13 - H 27 + ( 60.33%) 0.7767* C 13 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5330 0.0102 0.0033 -0.0002 + -0.2809 0.0067 0.0043 0.7901 -0.0096 + -0.0112 0.1074 0.0004 -0.0020 0.0150 + 0.0042 0.0017 0.0011 -0.0052 -0.0015 + 0.0150 0.0064 0.0116 0.0016 -0.0026 + 0.0030 -0.0077 -0.0025 -0.0012 0.0046 + -0.0030 + ( 39.67%) 0.6298* H 27 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0016 -0.0009 0.0062 -0.0168 + -0.0029 + 33. (0.99145) BD ( 1) C 14 - C 15 + ( 50.12%) 0.7079* C 14 s( 35.69%)p 1.80( 64.16%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5974 0.0074 0.0002 0.0000 + -0.2996 -0.0317 0.0026 0.7368 0.0125 + -0.0046 0.0881 -0.0000 -0.0003 -0.0095 + -0.0075 -0.0010 -0.0011 0.0076 0.0003 + -0.0298 -0.0012 -0.0173 -0.0020 -0.0020 + 0.0043 -0.0071 -0.0017 -0.0015 0.0065 + -0.0013 + ( 49.88%) 0.7063* C 15 s( 35.63%)p 1.80( 64.24%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5969 0.0063 0.0009 -0.0001 + 0.2454 -0.0176 -0.0021 -0.7572 -0.0317 + 0.0058 -0.0857 -0.0050 0.0007 -0.0226 + -0.0036 -0.0019 -0.0006 0.0055 0.0014 + -0.0126 -0.0089 -0.0205 -0.0022 0.0020 + -0.0024 0.0067 0.0022 0.0011 -0.0043 + 0.0052 + 34. (0.82383) BD ( 2) C 14 - C 15 + ( 51.45%) 0.7173* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 0.0002 -0.0002 -0.0002 0.0000 + -0.0430 0.0010 -0.0013 -0.1360 0.0027 + -0.0025 0.9891 -0.0200 0.0185 -0.0008 + -0.0009 0.0045 0.0008 0.0093 0.0099 + 0.0015 0.0010 0.0024 0.0025 -0.0152 + 0.0014 0.0049 0.0011 -0.0017 -0.0002 + 0.0001 + ( 48.55%) 0.6968* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 -0.0008 -0.0001 -0.0003 -0.0000 + -0.0429 0.0010 -0.0009 -0.1266 0.0030 + -0.0024 0.9904 -0.0192 0.0186 -0.0009 + -0.0006 0.0104 0.0071 -0.0047 -0.0083 + -0.0014 -0.0013 -0.0002 -0.0014 -0.0153 + 0.0018 0.0053 -0.0004 0.0002 0.0001 + 0.0002 + 35. (0.98863) BD ( 1) C 14 - H 28 + ( 60.45%) 0.7775* C 14 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5325 0.0109 0.0025 -0.0003 + 0.5428 -0.0126 -0.0056 0.6386 -0.0147 + -0.0056 0.1116 -0.0024 -0.0014 -0.0251 + -0.0062 -0.0031 -0.0013 -0.0022 -0.0015 + 0.0075 -0.0005 -0.0019 0.0056 -0.0041 + -0.0080 -0.0088 -0.0011 0.0027 -0.0010 + 0.0014 + ( 39.55%) 0.6289* H 28 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0008 -0.0010 -0.0145 -0.0178 + -0.0033 + 36. (0.99144) BD ( 1) C 15 - C 16 + ( 49.88%) 0.7062* C 15 s( 35.63%)p 1.80( 64.24%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5968 0.0064 0.0008 -0.0001 + 0.4979 -0.0052 -0.0040 0.6188 0.0359 + -0.0047 0.1011 0.0045 -0.0008 0.0251 + 0.0086 0.0052 0.0010 0.0051 0.0013 + 0.0057 -0.0042 -0.0203 -0.0021 -0.0023 + -0.0045 -0.0053 -0.0009 0.0025 -0.0065 + 0.0013 + ( 50.12%) 0.7080* C 16 s( 35.69%)p 1.80( 64.15%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5974 0.0074 0.0001 0.0000 + -0.5411 -0.0341 0.0040 -0.5804 -0.0003 + 0.0034 -0.1036 -0.0012 0.0004 0.0268 + 0.0063 0.0040 0.0014 0.0074 0.0001 + -0.0159 0.0042 -0.0171 -0.0019 0.0025 + 0.0064 0.0050 0.0000 -0.0026 0.0041 + -0.0051 + 37. (0.98897) BD ( 1) C 15 - H 29 + ( 60.37%) 0.7770* C 15 s( 28.68%)p 2.48( 71.23%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5354 0.0101 0.0017 -0.0003 + 0.8294 -0.0182 -0.0085 -0.1543 0.0034 + 0.0016 0.0158 -0.0003 -0.0002 0.0089 + 0.0029 0.0001 -0.0003 0.0034 -0.0001 + -0.0234 -0.0074 0.0001 0.0055 -0.0006 + -0.0124 0.0024 0.0012 0.0019 0.0022 + -0.0014 + ( 39.63%) 0.6295* H 29 s( 99.94%)p 0.00( 0.06%) + -0.9997 0.0004 -0.0010 -0.0232 0.0043 + -0.0005 + 38. (0.99098) BD ( 1) C 16 - C 17 + ( 49.88%) 0.7063* C 16 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0055 0.0023 -0.0003 + 0.7890 0.0287 -0.0064 -0.1247 0.0207 + 0.0029 0.0182 0.0043 -0.0002 -0.0180 + 0.0008 0.0003 0.0007 0.0010 -0.0006 + 0.0224 0.0077 -0.0210 -0.0015 -0.0005 + -0.0079 0.0012 0.0007 0.0003 0.0070 + -0.0025 + ( 50.12%) 0.7079* C 17 s( 36.17%)p 1.76( 63.70%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6012 0.0155 0.0046 0.0003 + -0.7805 -0.0141 0.0015 0.1636 0.0272 + 0.0040 -0.0114 0.0019 0.0019 0.0045 + -0.0072 0.0034 -0.0008 0.0004 -0.0007 + 0.0283 0.0065 -0.0184 -0.0013 -0.0007 + 0.0066 -0.0026 -0.0005 -0.0005 -0.0038 + 0.0053 + 39. (0.83202) BD ( 2) C 16 - C 17 + ( 51.40%) 0.7169* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + -0.0000 -0.0021 0.0004 0.0005 -0.0001 + -0.0431 0.0013 -0.0001 -0.1385 0.0031 + -0.0027 0.9888 -0.0194 0.0183 0.0002 + -0.0013 0.0074 0.0078 -0.0079 -0.0065 + -0.0012 -0.0013 -0.0015 -0.0010 -0.0157 + 0.0024 0.0051 0.0025 0.0007 0.0003 + -0.0002 + ( 48.60%) 0.6971* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0006 0.0004 0.0007 -0.0000 + -0.0452 0.0016 -0.0019 -0.1492 0.0044 + -0.0046 0.9870 -0.0168 0.0237 0.0007 + 0.0019 -0.0058 -0.0128 -0.0073 -0.0005 + -0.0041 0.0018 -0.0041 -0.0009 -0.0160 + 0.0010 0.0065 -0.0008 -0.0036 -0.0007 + 0.0007 + 40. (0.98863) BD ( 1) C 16 - H 30 + ( 60.44%) 0.7775* C 16 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5325 -0.0109 -0.0025 0.0003 + -0.2807 0.0065 0.0033 0.7913 -0.0183 + -0.0073 0.0998 -0.0022 -0.0012 -0.0137 + -0.0050 -0.0030 -0.0003 0.0025 0.0015 + -0.0224 -0.0038 0.0017 -0.0057 -0.0035 + 0.0045 -0.0112 -0.0027 -0.0006 0.0018 + -0.0003 + ( 39.56%) 0.6289* H 30 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0008 0.0010 0.0073 -0.0219 + -0.0028 + 41. (0.98899) BD ( 1) C 17 - H 31 + ( 60.31%) 0.7766* C 17 s( 28.41%)p 2.52( 71.51%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5329 -0.0101 -0.0033 0.0002 + 0.5423 -0.0097 -0.0077 0.6373 -0.0067 + -0.0087 0.1209 -0.0000 -0.0023 0.0211 + 0.0073 0.0040 0.0015 0.0049 0.0012 + -0.0011 -0.0021 -0.0115 -0.0015 -0.0029 + -0.0054 -0.0060 -0.0009 0.0030 -0.0048 + 0.0026 + ( 39.69%) 0.6300* H 31 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0014 0.0009 -0.0117 -0.0135 + -0.0033 + 42. (0.99125) BD ( 1) C 18 - C 19 + ( 50.43%) 0.7102* C 18 s( 36.41%)p 1.74( 63.45%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6032 0.0132 0.0033 -0.0000 + 0.7791 0.0173 -0.0034 -0.1613 -0.0249 + -0.0020 0.0224 0.0111 0.0014 0.0004 + -0.0062 -0.0050 0.0027 -0.0018 0.0018 + 0.0293 0.0058 -0.0183 -0.0023 -0.0012 + -0.0060 0.0015 0.0009 -0.0014 0.0051 + -0.0057 + ( 49.57%) 0.7040* C 19 s( 36.95%)p 1.70( 62.91%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6077 0.0143 0.0029 -0.0001 + -0.7805 -0.0286 0.0025 0.1359 -0.0173 + -0.0027 -0.0166 0.0116 0.0015 -0.0189 + 0.0009 0.0060 -0.0015 -0.0060 0.0028 + 0.0201 0.0087 -0.0183 -0.0024 -0.0002 + 0.0065 -0.0008 0.0008 0.0009 -0.0071 + 0.0020 + 43. (0.98694) BD ( 1) C 18 - H 32 + ( 60.66%) 0.7789* C 18 s( 28.33%)p 2.53( 71.59%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5322 0.0086 0.0005 -0.0006 + 0.5358 -0.0116 -0.0025 0.5500 -0.0100 + -0.0035 -0.3550 0.0057 -0.0002 -0.0201 + -0.0072 0.0115 0.0042 0.0008 0.0058 + -0.0009 0.0022 -0.0022 0.0020 0.0095 + -0.0042 0.0000 0.0036 -0.0070 0.0005 + 0.0019 + ( 39.34%) 0.6272* H 32 s( 99.95%)p 0.00( 0.05%) + -0.9997 -0.0017 -0.0007 -0.0158 -0.0140 + 0.0100 + 44. (0.98821) BD ( 1) C 19 - H 33 + ( 60.26%) 0.7763* C 19 s( 28.91%)p 2.46( 71.00%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0003 -0.5376 0.0078 0.0000 -0.0004 + -0.2877 0.0066 0.0011 0.7045 -0.0142 + -0.0037 -0.3614 0.0071 0.0018 0.0134 + 0.0042 -0.0087 -0.0019 0.0076 0.0064 + 0.0169 0.0051 -0.0037 0.0026 0.0109 + 0.0039 -0.0022 0.0074 0.0030 0.0004 + 0.0024 + ( 39.74%) 0.6304* H 33 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0009 -0.0009 0.0090 -0.0192 + 0.0101 + 45. (0.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0001 0.0000 -0.0000 -0.0000 + -0.0001 -0.0000 -0.0000 0.0009 0.0000 + -0.0000 0.0019 -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 + -0.0000 -0.0000 0.0000 0.0000 -0.0000 + 0.0000 + 46. (0.99950) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0004 -0.0000 0.0000 -0.0000 + -0.0002 0.0000 0.0000 0.0006 0.0000 + 0.0000 -0.0003 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 + 47. (0.99954) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0005 0.0000 + -0.0000 0.0003 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 + 48. (0.99959) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0001 -0.0000 -0.0000 0.0003 -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 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 49. (0.99960) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0003 -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 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 50. (0.99960) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0003 -0.0000 -0.0000 -0.0002 0.0000 + 0.0000 -0.0001 0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 + 51. (0.99955) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0002 0.0000 -0.0000 -0.0004 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 0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 + 52. (0.99950) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0004 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 -0.0000 0.0002 -0.0000 + 0.0000 -0.0005 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 + 53. (0.99954) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0001 -0.0000 -0.0000 0.0005 0.0000 + -0.0000 -0.0003 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 + 54. (0.99955) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0003 -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 -0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 55. (0.99953) CR ( 1) C 11 s(100.00%) + 1.0000 0.0001 0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 56. (0.99953) CR ( 1) C 12 s(100.00%) + 1.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 + 57. (0.99955) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0004 0.0000 + 0.0000 0.0001 -0.0000 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0000 + 0.0000 + 58. (0.99960) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0003 0.0000 + 0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 + 59. (0.99959) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0003 0.0000 0.0000 0.0001 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 + 60. (0.99960) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0003 -0.0000 + -0.0000 0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 + 61. (0.99955) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 -0.0000 0.0000 + 0.0002 -0.0000 -0.0000 0.0003 -0.0000 + -0.0000 0.0000 0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 + 62. (0.99956) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0002 -0.0000 0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0003 0.0000 + 0.0000 0.0001 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 + 63. (0.99955) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0001 -0.0000 0.0000 -0.0004 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 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 + 64. (0.10885) LP*( 1) C 1 s( 3.03%)p31.97( 96.75%)d 0.07( 0.20%) + f 0.01( 0.03%) + 0.0000 0.1739 0.0008 0.0006 0.0001 + 0.1342 -0.0027 -0.0016 -0.8662 0.0389 + -0.0013 0.4443 -0.0127 0.0028 0.0064 + -0.0001 0.0266 0.0020 0.0171 0.0060 + 0.0230 -0.0005 0.0150 0.0128 -0.0058 + -0.0012 0.0048 0.0069 0.0009 0.0058 + -0.0118 + 65. (0.41116) LP*( 1) C 19 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.04%) + -0.0000 0.0019 0.0000 0.0009 0.0000 + 0.0661 0.0002 0.0012 0.4775 -0.0075 + 0.0081 0.8755 -0.0124 0.0162 -0.0002 + -0.0034 -0.0018 -0.0074 0.0043 0.0053 + -0.0039 -0.0039 -0.0068 -0.0048 -0.0068 + -0.0043 -0.0152 0.0077 -0.0004 -0.0011 + 0.0024 + 66. (0.00160) RY*( 1) C 1 s( 0.75%)p99.99( 89.60%)d12.76( 9.59%) + f 0.07( 0.05%) + -0.0000 -0.0164 0.0837 0.0157 0.0008 + 0.0061 0.2231 -0.0145 -0.0246 -0.9128 + 0.0992 0.0218 -0.0421 0.0082 0.0229 + 0.0124 0.2923 -0.0096 0.0440 0.0029 + -0.0714 0.0509 -0.0040 -0.0079 0.0016 + 0.0041 0.0090 0.0035 -0.0141 -0.0084 + 0.0126 + 67. (0.00121) RY*( 2) C 1 s( 0.07%)p99.99( 96.17%)d50.06( 3.65%) + f 1.40( 0.10%) + 0.0000 -0.0005 0.0246 -0.0110 -0.0009 + -0.0158 -0.7945 -0.0265 -0.0106 -0.2089 + -0.0044 0.0103 0.5329 -0.0404 -0.1765 + 0.0015 0.0508 0.0007 -0.0167 0.0134 + 0.0479 0.0052 0.0047 0.0001 -0.0183 + -0.0220 -0.0049 0.0051 -0.0107 -0.0035 + 0.0053 + 68. (0.00051) RY*( 3) C 1 s( 0.03%)p99.99( 95.20%)d99.99( 4.68%) + f 3.40( 0.09%) + -0.0000 -0.0014 0.0003 0.0163 0.0015 + 0.0230 0.5475 0.0040 0.0040 0.1026 + 0.0138 0.0183 0.7994 -0.0393 -0.1418 + 0.1317 0.0426 -0.0024 -0.0473 -0.0421 + 0.0471 -0.0355 0.0032 0.0055 0.0034 + 0.0087 0.0032 -0.0056 -0.0006 0.0247 + 0.0134 + 69. (0.00012) RY*( 4) C 1 s( 66.34%)p 0.05( 3.52%)d 0.37( 24.34%) + f 0.09( 5.80%) + -0.0000 -0.0087 0.7799 -0.2322 -0.0334 + 0.0129 0.0601 -0.0978 -0.0193 -0.0684 + -0.1170 -0.0076 -0.0323 -0.0452 -0.2151 + -0.0458 -0.4132 -0.0109 0.0205 0.1089 + 0.0951 -0.0324 -0.0409 -0.0109 0.0050 + 0.0342 -0.0162 0.0004 -0.1596 -0.1681 + 0.0532 + 70. (0.00010) RY*( 5) C 1 s( 7.30%)p 1.53( 11.17%)d 9.35( 68.20%) + f 1.83( 13.33%) + 71. (0.00006) RY*( 6) C 1 s( 30.51%)p 0.15( 4.53%)d 1.94( 59.11%) + f 0.19( 5.84%) + 72. (0.00005) RY*( 7) C 1 s( 1.06%)p41.20( 43.64%)d30.56( 32.37%) + f21.64( 22.92%) + 73. (0.00004) RY*( 8) C 1 s( 28.69%)p 0.28( 7.98%)d 1.86( 53.24%) + f 0.35( 10.09%) + 74. (0.00003) RY*( 9) C 1 s( 1.51%)p40.42( 61.20%)d17.12( 25.92%) + f 7.51( 11.37%) + 75. (0.00001) RY*(10) C 1 s( 0.15%)p99.99( 68.96%)d99.99( 30.84%) + f 0.31( 0.05%) + 76. (0.00001) RY*(11) C 1 s( 0.39%)p31.67( 12.43%)d99.99( 85.32%) + f 4.73( 1.86%) + 77. (0.00001) RY*(12) C 1 s( 2.64%)p16.20( 42.82%)d13.04( 34.47%) + f 7.59( 20.07%) + 78. (0.00001) RY*(13) C 1 s( 0.60%)p 1.11( 0.67%)d99.99( 98.59%) + f 0.25( 0.15%) + 79. (0.00001) RY*(14) C 1 s( 0.49%)p 7.95( 3.90%)d99.99( 93.46%) + f 4.36( 2.14%) + 80. (0.00000) RY*(15) C 1 s( 99.07%)p 0.00( 0.44%)d 0.00( 0.30%) + f 0.00( 0.18%) + 81. (0.00001) RY*(16) C 1 s( 7.21%)p 0.49( 3.50%)d12.13( 87.40%) + f 0.26( 1.89%) + 82. (0.00001) RY*(17) C 1 s( 11.93%)p 0.48( 5.78%)d 6.80( 81.06%) + f 0.10( 1.23%) + 83. (0.00000) RY*(18) C 1 s( 1.31%)p 4.42( 5.79%)d70.48( 92.18%) + f 0.56( 0.73%) + 84. (0.00000) RY*(19) C 1 s( 23.11%)p 0.22( 5.12%)d 3.05( 70.52%) + f 0.05( 1.25%) + 85. (0.00000) RY*(20) C 1 s( 0.03%)p32.94( 0.90%)d14.92( 0.41%) + f99.99( 98.67%) + 86. (0.00001) RY*(21) C 1 s( 0.02%)p15.55( 0.37%)d27.08( 0.65%) + f99.99( 98.95%) + 87. (0.00000) RY*(22) C 1 s( 0.05%)p 9.89( 0.45%)d 7.42( 0.34%) + f99.99( 99.17%) + 88. (0.00000) RY*(23) C 1 s( 0.31%)p22.80( 7.07%)d 3.46( 1.07%) + f99.99( 91.54%) + 89. (0.00001) RY*(24) C 1 s( 2.80%)p 2.61( 7.30%)d 0.15( 0.43%) + f32.01( 89.48%) + 90. (0.00001) RY*(25) C 1 s( 0.15%)p99.99( 14.99%)d99.99( 36.09%) + f99.99( 48.78%) + 91. (0.00001) RY*(26) C 1 s( 13.61%)p 0.51( 6.97%)d 0.39( 5.26%) + f 5.45( 74.16%) + 92. (0.00348) RY*( 1) C 2 s( 1.43%)p63.00( 90.17%)d 5.80( 8.30%) + f 0.07( 0.10%) + 0.0000 0.0097 0.1152 0.0307 0.0031 + 0.0161 -0.7945 0.0502 0.0097 -0.5158 + 0.0108 -0.0054 0.0341 -0.0154 0.1080 + 0.1210 0.0436 0.0078 -0.0049 -0.0646 + -0.1205 0.1857 0.0098 -0.0385 -0.0253 + 0.0073 -0.0079 0.0031 -0.0004 -0.0143 + -0.0007 + 93. (0.00165) RY*( 2) C 2 s( 16.72%)p 4.27( 71.43%)d 0.68( 11.41%) + f 0.03( 0.44%) + 0.0000 -0.0020 0.4077 0.0308 -0.0056 + 0.0031 -0.4016 -0.0253 0.0052 0.7371 + -0.0746 0.0092 0.0424 -0.0385 -0.1895 + 0.2052 0.0902 -0.0177 0.0931 -0.0673 + -0.0404 -0.0386 0.0876 -0.0602 0.0028 + -0.0202 -0.0321 -0.0287 -0.0245 -0.0285 + 0.0268 + 94. (0.00063) RY*( 3) C 2 s( 1.08%)p32.41( 35.06%)d57.47( 62.17%) + f 1.55( 1.68%) + -0.0000 -0.0047 0.0544 0.0885 0.0006 + -0.0078 0.0480 0.0140 -0.0038 -0.2092 + 0.3020 0.0046 -0.4464 0.1173 -0.6519 + 0.3093 -0.1078 0.0294 0.1424 -0.0782 + 0.2348 -0.0293 0.0263 -0.0745 0.0812 + -0.0506 -0.0172 -0.0164 0.0717 -0.0409 + -0.0167 + 95. (0.00054) RY*( 4) C 2 s( 16.19%)p 3.17( 51.33%)d 1.93( 31.25%) + f 0.08( 1.23%) + 0.0000 0.0065 0.3875 -0.1081 -0.0067 + 0.0029 0.1625 -0.0146 -0.0077 -0.0608 + -0.2064 0.0025 -0.6536 -0.1144 0.1774 + -0.1929 0.2865 -0.2036 0.0975 -0.0688 + -0.1362 0.2859 0.0272 0.0710 -0.0476 + 0.0563 -0.0274 0.0531 -0.0364 -0.0120 + 0.0425 + 96. (0.00046) RY*( 5) C 2 s( 22.92%)p 0.80( 18.39%)d 2.51( 57.45%) + f 0.05( 1.24%) + 0.0000 -0.0008 0.4747 -0.0607 0.0111 + 0.0083 -0.0621 -0.3726 0.0100 -0.0969 + 0.1274 -0.0028 -0.0086 0.1240 0.2440 + -0.1233 -0.1280 0.0500 -0.1366 0.1064 + 0.5283 -0.3219 -0.2053 0.1614 0.0494 + -0.0217 0.0139 0.0548 0.0173 -0.0095 + 0.0771 + 97. (0.00031) RY*( 6) C 2 s( 31.90%)p 1.10( 35.03%)d 0.99( 31.69%) + f 0.04( 1.38%) + 0.0000 0.0077 0.5629 -0.0422 -0.0154 + -0.0104 0.3301 -0.0424 -0.0042 -0.2207 + 0.0157 -0.0015 0.4362 0.0149 -0.1896 + 0.1046 -0.2507 -0.0755 -0.1437 -0.0673 + -0.2777 0.2643 0.1683 -0.0315 -0.0021 + -0.0007 0.0240 -0.0052 -0.0350 -0.1009 + 0.0422 + 98. (0.00019) RY*( 7) C 2 s( 3.48%)p 2.33( 8.09%)d25.29( 87.94%) + f 0.14( 0.50%) + 0.0000 0.0047 -0.1239 0.1388 -0.0113 + -0.0032 -0.0278 -0.2701 0.0000 0.0448 + 0.0341 -0.0057 -0.0566 -0.0274 0.0782 + 0.2978 -0.1058 -0.1779 0.0702 0.5859 + -0.0159 0.2089 0.3568 0.4716 0.0103 + -0.0133 0.0096 0.0528 0.0078 0.0220 + -0.0361 + 99. (0.00012) RY*( 8) C 2 s( 0.77%)p31.78( 24.48%)d92.67( 71.39%) + f 4.36( 3.36%) + 0.0000 -0.0031 -0.0245 -0.0544 0.0643 + -0.0103 -0.0891 0.1005 0.0045 -0.0031 + -0.3934 0.0027 -0.0390 -0.2654 -0.1209 + -0.1217 -0.6386 -0.1293 0.3230 -0.1003 + 0.0383 0.0038 -0.2713 0.2654 0.0311 + -0.0898 -0.0025 -0.0960 -0.0811 0.0880 + 0.0318 + 100. (0.00010) RY*( 9) C 2 s( 9.08%)p 5.14( 46.61%)d 3.98( 36.15%) + f 0.90( 8.17%) + -0.0000 0.0020 0.1295 0.2720 0.0015 + -0.0015 0.1097 0.0737 -0.0031 -0.2264 + -0.6092 0.0005 0.0895 -0.1350 -0.1692 + 0.2354 0.3380 0.1324 -0.0676 0.2121 + 0.1376 -0.2740 0.0020 -0.0463 -0.0635 + -0.0489 -0.0438 -0.1423 -0.0704 0.2184 + -0.0203 + 101. (0.00006) RY*(10) C 2 s( 11.25%)p 3.02( 34.03%)d 4.71( 52.98%) + f 0.15( 1.73%) + 102. (0.00005) RY*(11) C 2 s( 7.03%)p 6.86( 48.22%)d 5.26( 37.00%) + f 1.10( 7.75%) + 103. (0.00006) RY*(12) C 2 s( 14.21%)p 0.81( 11.55%)d 4.48( 63.69%) + f 0.74( 10.55%) + 104. (0.00004) RY*(13) C 2 s( 9.67%)p 0.62( 5.97%)d 8.32( 80.42%) + f 0.41( 3.94%) + 105. (0.00002) RY*(14) C 2 s( 35.36%)p 0.22( 7.89%)d 1.47( 52.15%) + f 0.13( 4.59%) + 106. (0.00000) RY*(15) C 2 s( 6.77%)p 0.38( 2.59%)d13.21( 89.52%) + f 0.16( 1.12%) + 107. (0.00000) RY*(16) C 2 s( 98.18%)p 0.00( 0.18%)d 0.02( 1.50%) + f 0.00( 0.15%) + 108. (0.00000) RY*(17) C 2 s( 2.59%)p34.26( 88.89%)d 2.88( 7.47%) + f 0.41( 1.05%) + 109. (0.00001) RY*(18) C 2 s( 0.63%)p 1.51( 0.95%)d99.99( 98.28%) + f 0.21( 0.13%) + 110. (0.00000) RY*(19) C 2 s( 3.06%)p 1.69( 5.19%)d29.92( 91.67%) + f 0.02( 0.07%) + 111. (0.00000) RY*(20) C 2 s( 0.07%)p 5.64( 0.41%)d50.03( 3.67%) + f99.99( 95.84%) + 112. (0.00000) RY*(21) C 2 s( 0.02%)p30.38( 0.57%)d99.99( 2.96%) + f99.99( 96.44%) + 113. (0.00000) RY*(22) C 2 s( 0.03%)p11.33( 0.34%)d99.99( 4.41%) + f99.99( 95.22%) + 114. (0.00000) RY*(23) C 2 s( 0.30%)p 5.43( 1.60%)d20.82( 6.15%) + f99.99( 91.95%) + 115. (0.00000) RY*(24) C 2 s( 1.78%)p 1.67( 2.99%)d 1.87( 3.33%) + f51.49( 91.90%) + 116. (0.00000) RY*(25) C 2 s( 0.52%)p11.24( 5.89%)d 8.18( 4.28%) + f99.99( 89.31%) + 117. (0.00000) RY*(26) C 2 s( 5.01%)p 0.46( 2.32%)d 0.51( 2.57%) + f17.99( 90.11%) + 118. (0.00239) RY*( 1) C 3 s( 2.37%)p35.61( 84.22%)d 5.58( 13.19%) + f 0.09( 0.22%) + -0.0000 0.0062 0.1529 -0.0153 -0.0007 + 0.0135 0.7675 0.0820 -0.0032 -0.3861 + -0.0440 -0.0057 -0.3036 -0.0548 -0.0269 + -0.2129 0.0394 -0.1423 0.0182 -0.0205 + -0.1395 0.2026 0.0522 -0.0087 0.0010 + 0.0228 0.0083 0.0197 0.0074 -0.0330 + -0.0094 + 119. (0.00091) RY*( 2) C 3 s( 4.30%)p18.01( 77.44%)d 4.04( 17.37%) + f 0.21( 0.89%) + -0.0000 -0.0035 0.2034 -0.0392 -0.0085 + -0.0161 0.4045 0.0567 -0.0212 0.7202 + 0.1460 -0.0063 0.2587 0.0019 -0.3062 + 0.1580 -0.0306 0.0159 0.0127 -0.0667 + -0.1528 0.0590 0.1424 -0.0457 -0.0309 + 0.0495 0.0115 -0.0062 -0.0078 -0.0310 + -0.0656 + 120. (0.00067) RY*( 3) C 3 s( 2.30%)p31.75( 72.99%)d10.46( 24.05%) + f 0.29( 0.66%) + -0.0000 0.0004 0.1261 -0.0841 0.0015 + -0.0003 0.1290 -0.1101 -0.0042 -0.3681 + 0.0935 0.0023 0.7001 -0.2584 -0.1139 + 0.0722 0.0426 -0.1577 -0.2902 -0.1153 + 0.0458 -0.1972 -0.2391 -0.0028 0.0053 + -0.0269 0.0296 -0.0404 -0.0433 -0.0287 + -0.0249 + 121. (0.00053) RY*( 4) C 3 s( 56.92%)p 0.30( 17.34%)d 0.42( 24.07%) + f 0.03( 1.66%) + 0.0000 0.0015 0.7393 -0.1503 -0.0048 + -0.0005 -0.2706 -0.0167 0.0048 -0.2444 + 0.0170 0.0018 -0.1994 0.0108 -0.3106 + 0.2837 -0.1068 0.1401 0.0445 -0.0422 + 0.0450 0.0476 0.1559 -0.0191 -0.0212 + 0.0654 -0.0012 -0.0140 0.0119 -0.0232 + -0.1048 + 122. (0.00034) RY*( 5) C 3 s( 6.52%)p 2.39( 15.60%)d11.56( 75.42%) + f 0.38( 2.46%) + 0.0000 0.0079 -0.1685 0.1915 -0.0097 + 0.0174 -0.2749 0.1613 0.0252 -0.1615 + 0.0373 0.0040 0.1548 -0.0448 -0.1638 + 0.1220 0.1487 -0.1695 0.0692 -0.1979 + -0.5707 0.5150 0.1074 -0.1238 0.0096 + 0.0342 0.0311 0.0970 0.0029 -0.1006 + 0.0529 + 123. (0.00025) RY*( 6) C 3 s( 0.54%)p36.53( 19.56%)d99.99( 78.22%) + f 3.14( 1.68%) + -0.0000 0.0015 0.0696 0.0222 -0.0038 + -0.0028 0.0596 0.0890 -0.0031 -0.0742 + -0.0993 0.0061 0.2687 0.3107 -0.0756 + 0.0424 0.5772 0.1900 0.1708 0.4562 + 0.2107 0.2622 -0.0341 0.2319 0.0328 + -0.0237 -0.0856 0.0496 -0.0489 0.0011 + -0.0548 + 124. (0.00015) RY*( 7) C 3 s( 25.72%)p 0.22( 5.59%)d 2.55( 65.69%) + f 0.12( 3.00%) + -0.0000 0.0007 0.4817 0.1532 -0.0420 + -0.0295 -0.0740 0.0352 -0.0051 0.1795 + 0.0807 0.0075 0.0711 -0.0669 0.6977 + -0.1405 0.1870 -0.1155 -0.2290 -0.0570 + -0.0168 0.1924 0.0432 -0.0851 -0.0758 + 0.0187 -0.0519 0.0132 -0.0725 0.0297 + 0.1219 + 125. (0.00009) RY*( 8) C 3 s( 20.40%)p 0.46( 9.31%)d 3.15( 64.21%) + f 0.30( 6.08%) + 126. (0.00005) RY*( 9) C 3 s( 9.05%)p 3.70( 33.48%)d 4.43( 40.06%) + f 1.92( 17.41%) + 127. (0.00003) RY*(10) C 3 s( 15.93%)p 0.76( 12.04%)d 3.84( 61.10%) + f 0.69( 10.94%) + 128. (0.00001) RY*(11) C 3 s( 3.60%)p 3.62( 13.02%)d22.97( 82.59%) + f 0.22( 0.80%) + 129. (0.00001) RY*(12) C 3 s( 14.28%)p 3.98( 56.87%)d 1.58( 22.58%) + f 0.44( 6.27%) + 130. (0.00001) RY*(13) C 3 s( 21.71%)p 0.80( 17.46%)d 2.38( 51.69%) + f 0.42( 9.15%) + 131. (0.00000) RY*(14) C 3 s( 0.58%)p17.29( 10.04%)d99.99( 88.42%) + f 1.64( 0.96%) + 132. (0.00000) RY*(15) C 3 s( 0.07%)p99.99( 16.77%)d99.99( 82.84%) + f 4.60( 0.32%) + 133. (0.00001) RY*(16) C 3 s( 0.20%)p99.99( 72.70%)d99.99( 22.33%) + f23.84( 4.76%) + 134. (0.00000) RY*(17) C 3 s( 0.96%)p49.85( 47.86%)d52.73( 50.63%) + f 0.57( 0.55%) + 135. (0.00001) RY*(18) C 3 s( 5.32%)p 0.79( 4.19%)d 2.48( 13.17%) + f14.54( 77.32%) + 136. (0.00000) RY*(19) C 3 s( 0.25%)p11.51( 2.89%)d99.99( 96.61%) + f 0.99( 0.25%) + 137. (0.00000) RY*(20) C 3 s( 1.70%)p 2.64( 4.50%)d 1.14( 1.94%) + f54.00( 91.86%) + 138. (0.00000) RY*(21) C 3 s( 4.30%)p 0.22( 0.95%)d 0.53( 2.27%) + f21.53( 92.48%) + 139. (0.00000) RY*(22) C 3 s( 0.05%)p74.27( 3.65%)d74.73( 3.68%) + f99.99( 92.62%) + 140. (0.00000) RY*(23) C 3 s( 0.06%)p 9.28( 0.57%)d99.30( 6.12%) + f99.99( 93.25%) + 141. (0.00000) RY*(24) C 3 s( 2.05%)p 0.16( 0.34%)d 1.98( 4.07%) + f45.62( 93.55%) + 142. (0.00000) RY*(25) C 3 s( 98.53%)p 0.01( 0.63%)d 0.01( 0.75%) + f 0.00( 0.09%) + 143. (0.00000) RY*(26) C 3 s( 2.41%)p 0.15( 0.37%)d 2.70( 6.51%) + f37.66( 90.71%) + 144. (0.00252) RY*( 1) C 4 s( 2.01%)p41.88( 84.15%)d 6.84( 13.74%) + f 0.05( 0.10%) + 0.0000 0.0051 0.1313 0.0531 0.0047 + 0.0009 -0.0197 0.0130 -0.0221 -0.8567 + -0.0590 -0.0088 -0.3198 -0.0282 0.0944 + -0.0392 0.0425 0.0384 -0.0754 0.1483 + 0.0508 -0.3038 0.0314 -0.0114 -0.0172 + 0.0053 -0.0040 -0.0062 -0.0197 0.0153 + 0.0032 + 145. (0.00099) RY*( 2) C 4 s( 0.45%)p99.99( 91.15%)d18.30( 8.17%) + f 0.52( 0.23%) + 0.0000 -0.0037 0.0050 0.0661 0.0074 + 0.0321 -0.8969 -0.2590 -0.0009 -0.0793 + -0.0075 -0.0080 0.1732 0.0513 -0.1700 + 0.1750 -0.0910 0.0803 0.0669 -0.0392 + 0.0120 -0.0186 -0.0305 -0.0056 0.0111 + 0.0190 0.0140 0.0208 0.0174 -0.0256 + -0.0155 + 146. (0.00053) RY*( 3) C 4 s( 0.44%)p99.99( 74.54%)d55.67( 24.51%) + f 1.16( 0.51%) + 0.0000 -0.0006 0.0612 -0.0256 0.0010 + 0.0046 0.1676 -0.0307 -0.0063 -0.2927 + 0.0427 0.0169 0.7772 -0.1564 -0.0521 + -0.0296 -0.0567 0.1201 -0.3188 0.1355 + -0.1790 0.1075 -0.2369 0.0647 0.0081 + 0.0352 0.0163 -0.0430 0.0025 -0.0067 + 0.0402 + 147. (0.00046) RY*( 4) C 4 s( 60.26%)p 0.11( 6.48%)d 0.54( 32.42%) + f 0.01( 0.84%) + 0.0000 -0.0037 0.7555 -0.1782 0.0015 + 0.0176 -0.1676 0.0520 0.0085 0.0682 + -0.1631 -0.0036 -0.0208 -0.0444 0.3074 + -0.3031 0.1239 -0.0967 0.1015 -0.0808 + -0.1940 0.2101 -0.0870 0.0833 -0.0249 + 0.0325 0.0101 0.0370 -0.0568 0.0243 + 0.0374 + 148. (0.00025) RY*( 5) C 4 s( 6.15%)p 2.13( 13.12%)d12.77( 78.55%) + f 0.35( 2.18%) + -0.0000 -0.0094 0.2455 -0.0226 0.0260 + -0.0258 0.2266 -0.0658 -0.0029 -0.1820 + 0.1329 0.0041 -0.1462 0.0514 -0.2981 + 0.5536 -0.0868 0.1934 0.2769 -0.2739 + -0.3161 0.2951 -0.0766 -0.0233 0.0630 + -0.0378 -0.0003 0.0525 0.0652 -0.0695 + 0.0676 + 149. (0.00011) RY*( 6) C 4 s( 0.29%)p11.38( 3.26%)d99.99( 95.87%) + f 2.04( 0.58%) + 0.0000 -0.0010 0.0405 0.0349 -0.0030 + 0.0026 0.0321 0.0047 -0.0024 -0.0567 + 0.0110 0.0073 0.1597 -0.0518 0.1784 + 0.3056 -0.3439 -0.7471 0.0516 -0.1183 + -0.0715 -0.1865 0.1711 0.2669 -0.0184 + -0.0613 -0.0051 0.0361 0.0067 0.0033 + -0.0191 + 150. (0.00007) RY*( 7) C 4 s( 27.39%)p 0.66( 18.16%)d 1.77( 48.42%) + f 0.22( 6.02%) + 151. (0.00003) RY*( 8) C 4 s( 53.81%)p 0.22( 12.10%)d 0.57( 30.43%) + f 0.07( 3.66%) + 152. (0.00003) RY*( 9) C 4 s( 2.33%)p25.82( 60.22%)d14.09( 32.87%) + f 1.96( 4.57%) + 153. (0.00004) RY*(10) C 4 s( 2.49%)p 3.17( 7.91%)d34.09( 84.98%) + f 1.85( 4.62%) + 154. (0.00000) RY*(11) C 4 s( 98.51%)p 0.00( 0.14%)d 0.01( 1.27%) + f 0.00( 0.08%) + 155. (0.00000) RY*(12) C 4 s( 2.47%)p 2.19( 5.41%)d37.15( 91.74%) + f 0.15( 0.38%) + 156. (0.00000) RY*(13) C 4 s( 0.44%)p99.99( 97.74%)d 4.06( 1.80%) + f 0.05( 0.02%) + 157. (0.00000) RY*(14) C 4 s( 2.25%)p 9.94( 22.39%)d33.35( 75.16%) + f 0.09( 0.20%) + 158. (0.00000) RY*(15) C 4 s( 6.25%)p 0.36( 2.26%)d14.64( 91.41%) + f 0.01( 0.08%) + 159. (0.00000) RY*(16) C 4 s( 6.83%)p 9.60( 65.56%)d 3.96( 27.05%) + f 0.08( 0.56%) + 160. (0.00001) RY*(17) C 4 s( 8.43%)p 0.77( 6.50%)d10.04( 84.67%) + f 0.05( 0.39%) + 161. (0.00001) RY*(18) C 4 s( 5.38%)p 3.94( 21.18%)d13.57( 72.97%) + f 0.09( 0.47%) + 162. (0.00000) RY*(19) C 4 s( 7.59%)p 0.27( 2.06%)d11.90( 90.35%) + f 0.00( 0.01%) + 163. (0.00000) RY*(20) C 4 s( 0.11%)p 1.19( 0.13%)d19.92( 2.10%) + f99.99( 97.66%) + 164. (0.00000) RY*(21) C 4 s( 0.44%)p 4.56( 2.01%)d 3.73( 1.65%) + f99.99( 95.90%) + 165. (0.00000) RY*(22) C 4 s( 0.06%)p13.71( 0.89%)d 4.20( 0.27%) + f99.99( 98.78%) + 166. (0.00000) RY*(23) C 4 s( 0.05%)p12.79( 0.59%)d55.49( 2.55%) + f99.99( 96.82%) + 167. (0.00000) RY*(24) C 4 s( 1.24%)p 0.28( 0.34%)d 1.80( 2.23%) + f77.62( 96.19%) + 168. (0.00000) RY*(25) C 4 s( 1.92%)p 0.17( 0.32%)d 0.88( 1.68%) + f50.03( 96.07%) + 169. (0.00000) RY*(26) C 4 s( 2.45%)p 0.72( 1.77%)d 1.12( 2.76%) + f37.91( 93.02%) + 170. (0.00269) RY*( 1) C 5 s( 3.25%)p25.61( 83.13%)d 4.18( 13.56%) + f 0.02( 0.06%) + -0.0000 0.0072 0.1660 0.0696 0.0040 + -0.0214 -0.7988 -0.0978 -0.0106 -0.4253 + -0.0457 -0.0001 0.0124 0.0057 -0.0896 + 0.2685 0.0116 0.0312 -0.0246 -0.0763 + -0.0332 0.1755 0.0843 -0.0943 0.0002 + -0.0153 -0.0077 -0.0163 0.0033 0.0072 + -0.0015 + 171. (0.00111) RY*( 2) C 5 s( 0.01%)p99.99( 79.12%)d99.99( 20.41%) + f38.34( 0.46%) + 0.0000 0.0003 0.0032 0.0104 -0.0015 + -0.0108 0.3620 0.1350 0.0234 -0.6687 + -0.2679 0.0117 -0.3256 -0.1276 -0.1945 + 0.1430 -0.1308 0.1037 -0.0522 0.0429 + 0.2590 -0.2150 0.0012 -0.0054 -0.0252 + 0.0058 -0.0188 0.0120 0.0077 -0.0566 + 0.0136 + 172. (0.00038) RY*( 3) C 5 s( 60.10%)p 0.07( 4.34%)d 0.58( 34.69%) + f 0.01( 0.87%) + 0.0000 -0.0070 0.7507 -0.1929 0.0125 + 0.0090 -0.0887 -0.0825 -0.0113 0.1588 + -0.0382 -0.0070 0.0394 0.0166 0.1630 + -0.0751 -0.0348 0.0724 -0.1231 0.0868 + 0.3897 -0.3427 -0.0994 0.0795 -0.0280 + 0.0091 -0.0102 -0.0445 0.0116 -0.0147 + -0.0734 + 173. (0.00038) RY*( 4) C 5 s( 0.24%)p99.99( 77.26%)d93.26( 22.26%) + f 0.99( 0.24%) + 0.0000 -0.0008 0.0478 -0.0101 0.0014 + 0.0020 0.1730 -0.0599 -0.0023 -0.3044 + 0.0672 0.0091 0.7801 -0.1823 0.1253 + -0.0181 -0.3583 0.0832 -0.1620 0.1227 + -0.1353 0.0764 0.0247 0.0722 -0.0107 + 0.0190 -0.0235 0.0122 0.0293 0.0175 + -0.0044 + 174. (0.00034) RY*( 5) C 5 s( 11.48%)p 2.14( 24.50%)d 5.36( 61.52%) + f 0.22( 2.51%) + 0.0000 -0.0034 0.3298 -0.0772 0.0037 + -0.0136 0.1831 -0.1090 0.0313 -0.3733 + 0.0692 0.0136 -0.2235 0.0642 0.3565 + -0.3873 0.1995 -0.2306 0.0613 -0.0698 + -0.2806 0.3907 -0.0436 0.0564 0.0764 + -0.0154 0.0507 -0.0246 0.0001 0.1193 + -0.0399 + 175. (0.00020) RY*( 6) C 5 s( 0.17%)p 5.43( 0.90%)d99.99( 98.71%) + f 1.36( 0.23%) + -0.0000 -0.0001 -0.0124 0.0386 0.0030 + -0.0025 -0.0240 0.0170 0.0031 0.0315 + -0.0040 -0.0103 -0.0789 0.0278 0.1008 + 0.2939 -0.0491 -0.2882 0.2150 0.5798 + 0.1046 0.1557 0.2008 0.5892 -0.0061 + 0.0279 0.0118 -0.0243 0.0149 -0.0077 + 0.0206 + 176. (0.00009) RY*( 7) C 5 s( 16.22%)p 1.54( 24.96%)d 3.31( 53.76%) + f 0.31( 5.06%) + 177. (0.00004) RY*( 8) C 5 s( 38.79%)p 0.13( 5.09%)d 1.15( 44.47%) + f 0.30( 11.65%) + 178. (0.00003) RY*( 9) C 5 s( 0.02%)p37.66( 0.88%)d99.99( 94.86%) + f99.99( 4.24%) + 179. (0.00000) RY*(10) C 5 s( 99.23%)p 0.00( 0.16%)d 0.01( 0.57%) + f 0.00( 0.04%) + 180. (0.00001) RY*(11) C 5 s( 16.28%)p 0.41( 6.60%)d 4.62( 75.22%) + f 0.12( 1.90%) + 181. (0.00000) RY*(12) C 5 s( 3.38%)p 5.73( 19.35%)d22.77( 76.84%) + f 0.13( 0.43%) + 182. (0.00000) RY*(13) C 5 s( 4.00%)p 0.91( 3.66%)d22.98( 91.81%) + f 0.13( 0.54%) + 183. (0.00000) RY*(14) C 5 s( 1.09%)p 2.58( 2.81%)d87.92( 95.75%) + f 0.32( 0.35%) + 184. (0.00000) RY*(15) C 5 s( 0.06%)p32.20( 1.78%)d99.99( 98.06%) + f 1.89( 0.10%) + 185. (0.00001) RY*(16) C 5 s( 4.02%)p20.07( 80.71%)d 3.67( 14.76%) + f 0.13( 0.50%) + 186. (0.00001) RY*(17) C 5 s( 9.05%)p 8.97( 81.21%)d 1.01( 9.12%) + f 0.07( 0.63%) + 187. (0.00001) RY*(18) C 5 s( 16.73%)p 0.16( 2.60%)d 4.73( 79.15%) + f 0.09( 1.52%) + 188. (0.00000) RY*(19) C 5 s( 0.21%)p99.99( 98.56%)d 4.93( 1.06%) + f 0.80( 0.17%) + 189. (0.00000) RY*(20) C 5 s( 0.06%)p 4.91( 0.29%)d37.53( 2.23%) + f99.99( 97.42%) + 190. (0.00000) RY*(21) C 5 s( 0.28%)p 1.12( 0.31%)d 4.00( 1.11%) + f99.99( 98.31%) + 191. (0.00000) RY*(22) C 5 s( 0.04%)p 3.60( 0.14%)d22.75( 0.91%) + f99.99( 98.90%) + 192. (0.00000) RY*(23) C 5 s( 6.31%)p 0.05( 0.32%)d 0.26( 1.63%) + f14.54( 91.74%) + 193. (0.00000) RY*(24) C 5 s( 0.33%)p 0.75( 0.25%)d 3.52( 1.16%) + f99.99( 98.27%) + 194. (0.00000) RY*(25) C 5 s( 0.76%)p 0.34( 0.26%)d 4.25( 3.24%) + f99.99( 95.74%) + 195. (0.00000) RY*(26) C 5 s( 7.99%)p 0.15( 1.16%)d 0.35( 2.78%) + f11.02( 88.07%) + 196. (0.00258) RY*( 1) C 6 s( 2.69%)p30.47( 82.01%)d 5.63( 15.16%) + f 0.05( 0.14%) + -0.0000 0.0061 0.1627 0.0197 0.0029 + -0.0173 -0.7359 -0.0749 0.0133 0.4169 + 0.0142 0.0086 0.3128 0.0216 0.0855 + -0.2899 0.0798 -0.1540 -0.0575 0.0444 + -0.0498 0.1330 0.0673 -0.0158 0.0191 + -0.0222 -0.0003 -0.0059 0.0074 0.0172 + 0.0116 + 197. (0.00114) RY*( 2) C 6 s( 0.29%)p99.99( 78.29%)d72.27( 20.74%) + f 2.35( 0.67%) + -0.0000 -0.0024 0.0518 0.0134 0.0017 + 0.0174 -0.4406 -0.1743 0.0194 -0.6991 + -0.1988 0.0030 -0.1683 -0.0343 -0.0918 + 0.1032 0.0273 -0.0155 0.1504 -0.1126 + -0.3049 0.2424 0.0001 -0.0194 -0.0140 + -0.0091 -0.0037 -0.0402 -0.0264 0.0611 + -0.0201 + 198. (0.00051) RY*( 3) C 6 s( 0.02%)p99.99( 76.05%)d99.99( 23.47%) + f21.91( 0.46%) + -0.0000 -0.0001 0.0111 -0.0092 0.0008 + -0.0048 -0.1642 0.0530 0.0066 0.3005 + -0.0669 -0.0201 -0.7771 0.1780 -0.1816 + 0.0695 0.3132 -0.1426 -0.1265 -0.0191 + 0.0030 -0.0311 -0.2415 0.0530 -0.0166 + 0.0288 0.0120 -0.0243 0.0410 0.0173 + 0.0272 + 199. (0.00040) RY*( 4) C 6 s( 5.97%)p 3.79( 22.62%)d11.41( 68.10%) + f 0.55( 3.31%) + -0.0000 -0.0020 0.2418 0.0348 0.0028 + 0.0261 -0.2509 -0.0103 0.0301 -0.3702 + 0.1135 0.0051 -0.0971 0.0468 0.1708 + -0.1622 -0.0735 0.0686 -0.1703 0.2003 + 0.5042 -0.5218 -0.1168 0.0788 0.0299 + 0.0906 0.0547 0.1056 0.0250 -0.0953 + -0.0109 + 200. (0.00034) RY*( 5) C 6 s( 72.45%)p 0.04( 3.09%)d 0.32( 23.42%) + f 0.01( 1.04%) + 0.0000 -0.0067 0.8385 -0.1455 0.0127 + -0.0024 0.0809 -0.0562 -0.0143 0.1218 + 0.0552 -0.0047 0.0489 0.0259 -0.3115 + 0.2686 -0.1462 0.1201 0.1356 -0.0962 + 0.0032 0.0129 -0.0342 0.0158 -0.0041 + -0.0330 -0.0110 -0.0277 -0.0390 0.0746 + 0.0369 + 201. (0.00011) RY*( 6) C 6 s( 0.13%)p21.21( 2.80%)d99.99( 96.43%) + f 4.76( 0.63%) + -0.0000 0.0011 0.0288 -0.0202 -0.0092 + -0.0003 0.0537 -0.0702 0.0000 -0.0520 + 0.0488 -0.0007 0.0978 -0.0747 0.0018 + 0.0203 -0.1272 -0.5704 -0.2900 -0.5881 + -0.1464 -0.3285 -0.1124 -0.2249 -0.0223 + 0.0185 0.0290 -0.0130 0.0610 -0.0048 + 0.0264 + 202. (0.00010) RY*( 7) C 6 s( 14.09%)p 1.59( 22.39%)d 4.21( 59.30%) + f 0.30( 4.21%) + 203. (0.00004) RY*( 8) C 6 s( 27.00%)p 0.32( 8.57%)d 2.02( 54.67%) + f 0.36( 9.77%) + 204. (0.00001) RY*( 9) C 6 s( 3.30%)p22.64( 74.80%)d 3.39( 11.21%) + f 3.23( 10.68%) + 205. (0.00002) RY*(10) C 6 s( 47.63%)p 0.28( 13.44%)d 0.66( 31.28%) + f 0.16( 7.65%) + 206. (0.00001) RY*(11) C 6 s( 2.15%)p 3.48( 7.47%)d41.36( 88.78%) + f 0.75( 1.61%) + 207. (0.00000) RY*(12) C 6 s( 0.17%)p99.99( 17.17%)d99.99( 82.63%) + f 0.19( 0.03%) + 208. (0.00000) RY*(13) C 6 s( 0.18%)p99.99( 98.95%)d 4.60( 0.84%) + f 0.13( 0.02%) + 209. (0.00000) RY*(14) C 6 s( 2.59%)p 3.86( 9.99%)d33.43( 86.65%) + f 0.30( 0.77%) + 210. (0.00000) RY*(15) C 6 s( 0.24%)p11.90( 2.83%)d99.99( 96.59%) + f 1.46( 0.35%) + 211. (0.00001) RY*(16) C 6 s( 9.23%)p 5.53( 51.04%)d 4.20( 38.77%) + f 0.10( 0.97%) + 212. (0.00000) RY*(17) C 6 s( 98.68%)p 0.00( 0.27%)d 0.01( 1.01%) + f 0.00( 0.04%) + 213. (0.00001) RY*(18) C 6 s( 3.26%)p 3.35( 10.91%)d25.99( 84.75%) + f 0.33( 1.08%) + 214. (0.00000) RY*(19) C 6 s( 1.38%)p 0.58( 0.80%)d70.92( 97.66%) + f 0.12( 0.17%) + 215. (0.00000) RY*(20) C 6 s( 0.71%)p 0.14( 0.10%)d 2.35( 1.67%) + f99.99( 97.52%) + 216. (0.00000) RY*(21) C 6 s( 0.89%)p 1.09( 0.97%)d 2.41( 2.15%) + f99.99( 95.99%) + 217. (0.00000) RY*(22) C 6 s( 0.14%)p 7.00( 0.99%)d 5.33( 0.75%) + f99.99( 98.12%) + 218. (0.00000) RY*(23) C 6 s( 0.86%)p 0.08( 0.07%)d 2.18( 1.86%) + f99.99( 97.21%) + 219. (0.00000) RY*(24) C 6 s( 0.29%)p15.96( 4.69%)d 7.55( 2.22%) + f99.99( 92.79%) + 220. (0.00000) RY*(25) C 6 s( 1.05%)p 8.18( 8.59%)d 6.79( 7.13%) + f79.25( 83.23%) + 221. (0.00000) RY*(26) C 6 s( 4.67%)p 0.31( 1.46%)d 0.51( 2.38%) + f19.60( 91.49%) + 222. (0.00259) RY*( 1) C 7 s( 0.91%)p94.74( 86.33%)d13.84( 12.61%) + f 0.16( 0.14%) + -0.0000 0.0024 0.0856 0.0421 -0.0023 + 0.0061 0.1620 0.0142 0.0204 0.8649 + 0.0946 0.0058 0.2802 0.0283 -0.1293 + 0.1127 -0.0281 0.0815 -0.0232 0.0964 + 0.0237 -0.2728 0.0642 -0.0195 0.0059 + 0.0133 0.0181 0.0017 -0.0133 0.0248 + -0.0106 + 223. (0.00095) RY*( 2) C 7 s( 2.53%)p31.72( 80.10%)d 6.76( 17.08%) + f 0.12( 0.30%) + -0.0000 -0.0053 0.1566 -0.0251 -0.0093 + -0.0282 0.8410 0.2008 -0.0018 -0.1002 + 0.0282 0.0073 -0.1970 -0.0537 -0.2095 + 0.1016 0.0081 -0.0369 0.0789 -0.0680 + -0.2567 0.1509 0.1226 -0.0249 0.0183 + 0.0151 0.0318 -0.0029 0.0028 0.0107 + -0.0355 + 224. (0.00056) RY*( 3) C 7 s( 0.01%)p99.99( 78.43%)d99.99( 20.81%) + f55.73( 0.75%) + 0.0000 0.0003 -0.0081 0.0083 0.0004 + 0.0073 0.1057 -0.0434 -0.0053 -0.2905 + 0.0888 0.0162 0.7969 -0.2085 0.0763 + 0.0877 -0.1217 -0.1657 0.2607 -0.1170 + 0.0506 -0.0680 0.2518 -0.0083 0.0145 + -0.0044 0.0524 -0.0507 -0.0346 -0.0244 + 0.0142 + 225. (0.00047) RY*( 4) C 7 s( 52.33%)p 0.34( 17.68%)d 0.56( 29.49%) + f 0.01( 0.50%) + 0.0000 0.0006 0.7208 -0.0613 0.0051 + 0.0107 -0.3597 0.0474 -0.0054 -0.0354 + 0.1683 -0.0067 0.0347 0.1188 -0.2532 + 0.2892 -0.0181 0.1434 0.1367 -0.1644 + -0.1921 0.2063 0.0133 -0.0309 -0.0126 + 0.0547 0.0096 0.0117 0.0007 -0.0083 + -0.0390 + 226. (0.00031) RY*( 5) C 7 s( 13.41%)p 0.54( 7.18%)d 5.75( 77.08%) + f 0.17( 2.33%) + -0.0000 -0.0086 0.2625 -0.2542 0.0227 + -0.0196 0.0591 -0.0702 0.0049 0.2216 + -0.0227 0.0049 0.1146 0.0137 0.4519 + -0.5358 0.1878 -0.2053 0.1436 -0.0596 + -0.2803 0.2537 -0.1492 0.1130 0.0087 + -0.0461 -0.0324 -0.0332 0.0837 -0.1083 + -0.0133 + 227. (0.00022) RY*( 6) C 7 s( 0.13%)p91.75( 12.30%)d99.99( 84.59%) + f22.21( 2.98%) + -0.0000 0.0002 -0.0204 0.0304 0.0005 + -0.0033 0.0964 0.0402 0.0028 -0.0706 + -0.1427 -0.0113 0.1410 0.2583 -0.1459 + -0.2557 0.5143 0.4913 0.2957 -0.0784 + 0.2825 0.0055 -0.0062 -0.2827 0.0373 + 0.1228 -0.0386 -0.0807 0.0268 0.0205 + 0.0646 + 228. (0.00012) RY*( 7) C 7 s( 26.57%)p 0.31( 8.16%)d 2.42( 64.30%) + f 0.04( 0.98%) + -0.0000 -0.0038 0.5152 0.0045 -0.0150 + -0.0267 0.2244 0.0540 -0.0193 -0.1256 + 0.0818 -0.0016 -0.0679 0.0117 0.3577 + -0.0190 -0.1012 0.0027 -0.2255 0.0603 + 0.6209 -0.2364 -0.0885 0.0268 0.0264 + -0.0429 -0.0049 0.0314 -0.0106 0.0403 + 0.0670 + 229. (0.00005) RY*( 8) C 7 s( 52.21%)p 0.16( 8.35%)d 0.69( 35.95%) + f 0.07( 3.49%) + 230. (0.00004) RY*( 9) C 7 s( 8.36%)p 3.57( 29.88%)d 6.79( 56.78%) + f 0.59( 4.97%) + 231. (0.00000) RY*(10) C 7 s( 99.64%)p 0.00( 0.08%)d 0.00( 0.26%) + f 0.00( 0.02%) + 232. (0.00001) RY*(11) C 7 s( 2.13%)p38.04( 80.99%)d 7.88( 16.78%) + f 0.05( 0.10%) + 233. (0.00001) RY*(12) C 7 s( 2.86%)p24.39( 69.75%)d 9.54( 27.27%) + f 0.04( 0.12%) + 234. (0.00001) RY*(13) C 7 s( 4.23%)p 0.64( 2.73%)d21.98( 93.01%) + f 0.01( 0.03%) + 235. (0.00001) RY*(14) C 7 s( 6.67%)p 2.51( 16.78%)d11.47( 76.52%) + f 0.01( 0.03%) + 236. (0.00000) RY*(15) C 7 s( 1.71%)p 1.46( 2.49%)d56.14( 95.81%) + f 0.00( 0.00%) + 237. (0.00000) RY*(16) C 7 s( 1.41%)p60.72( 85.47%)d 9.31( 13.11%) + f 0.01( 0.02%) + 238. (0.00001) RY*(17) C 7 s( 2.50%)p 2.11( 5.28%)d36.89( 92.21%) + f 0.00( 0.01%) + 239. (0.00001) RY*(18) C 7 s( 20.28%)p 0.25( 5.16%)d 3.68( 74.55%) + f 0.00( 0.01%) + 240. (0.00000) RY*(19) C 7 s( 0.14%)p 6.23( 0.90%)d99.99( 98.94%) + f 0.10( 0.01%) + 241. (0.00000) RY*(20) C 7 s( 0.68%)p 0.76( 0.52%)d 2.25( 1.53%) + f99.99( 97.27%) + 242. (0.00000) RY*(21) C 7 s( 0.17%)p 3.15( 0.55%)d19.76( 3.43%) + f99.99( 95.85%) + 243. (0.00000) RY*(22) C 7 s( 0.48%)p 0.69( 0.34%)d 1.89( 0.91%) + f99.99( 98.27%) + 244. (0.00000) RY*(23) C 7 s( 0.40%)p 0.89( 0.35%)d 3.09( 1.22%) + f99.99( 98.03%) + 245. (0.00000) RY*(24) C 7 s( 0.17%)p 0.99( 0.17%)d 6.90( 1.16%) + f99.99( 98.50%) + 246. (0.00001) RY*(25) C 7 s( 0.00%)p 1.00( 0.14%)d12.20( 1.65%) + f99.99( 98.21%) + 247. (0.00001) RY*(26) C 7 s( 0.13%)p 2.56( 0.33%)d19.73( 2.54%) + f99.99( 97.00%) + 248. (0.00321) RY*( 1) C 8 s( 1.11%)p80.39( 89.55%)d 8.32( 9.26%) + f 0.07( 0.08%) + 0.0000 0.0099 0.0950 0.0448 0.0015 + -0.0184 0.8975 -0.0664 0.0048 -0.2908 + 0.0015 0.0043 0.0210 0.0126 -0.1575 + 0.0053 0.0519 -0.0055 0.0269 0.0723 + -0.0449 0.2300 0.0211 -0.0613 0.0228 + -0.0116 -0.0019 -0.0014 -0.0042 0.0083 + 0.0022 + 249. (0.00170) RY*( 2) C 8 s( 17.09%)p 4.06( 69.37%)d 0.77( 13.11%) + f 0.03( 0.43%) + 0.0000 -0.0012 0.4128 0.0201 -0.0048 + -0.0050 0.1949 0.0042 0.0042 0.7955 + -0.0634 -0.0095 -0.1283 0.0468 0.1524 + -0.2043 0.0870 -0.0036 -0.0555 0.0571 + -0.1534 0.0989 0.1121 -0.0799 0.0029 + 0.0323 -0.0157 0.0321 0.0046 -0.0014 + 0.0443 + 250. (0.00063) RY*( 3) C 8 s( 5.72%)p12.12( 69.28%)d 4.33( 24.74%) + f 0.05( 0.26%) + -0.0000 0.0012 0.2387 -0.0139 -0.0003 + 0.0048 -0.0946 -0.0921 -0.0090 -0.1335 + 0.0831 -0.0071 0.8064 0.0123 0.3721 + -0.0247 0.1562 -0.0949 -0.1373 0.0952 + -0.1139 0.1707 0.0550 -0.0438 -0.0155 + 0.0211 -0.0184 -0.0072 0.0197 0.0110 + 0.0321 + 251. (0.00052) RY*( 4) C 8 s( 1.82%)p12.59( 22.96%)d40.03( 72.98%) + f 1.23( 2.24%) + 0.0000 -0.0057 -0.0924 0.0976 0.0116 + 0.0031 0.1399 0.0225 0.0082 -0.1184 + 0.3516 0.0001 -0.1625 -0.2129 0.5642 + -0.4361 -0.3633 0.2169 -0.1040 -0.0084 + 0.0989 -0.1101 -0.0965 -0.0149 -0.0826 + 0.0707 0.0003 -0.0181 0.1002 0.0116 + 0.0070 + 252. (0.00040) RY*( 5) C 8 s( 22.04%)p 0.81( 17.80%)d 2.68( 59.16%) + f 0.05( 1.00%) + 0.0000 -0.0017 0.4686 -0.0289 0.0069 + -0.0140 0.0990 0.3666 0.0048 0.0164 + 0.0649 0.0003 0.1660 -0.0390 -0.0860 + 0.0403 0.0181 0.0041 0.1470 -0.1334 + 0.6032 -0.3066 -0.2095 0.2027 -0.0296 + -0.0055 0.0001 -0.0469 -0.0519 -0.0639 + 0.0089 + 253. (0.00033) RY*( 6) C 8 s( 46.02%)p 0.69( 31.65%)d 0.47( 21.50%) + f 0.02( 0.83%) + 0.0000 0.0072 0.6734 -0.0812 -0.0098 + 0.0077 -0.2503 -0.0144 0.0003 -0.3840 + 0.0173 0.0048 -0.3232 -0.0366 -0.0284 + 0.0262 -0.2929 -0.0933 0.0578 0.0513 + -0.2287 0.2185 0.1138 -0.0071 0.0083 + 0.0108 -0.0072 0.0051 -0.0163 0.0080 + 0.0880 + 254. (0.00016) RY*( 7) C 8 s( 5.67%)p 1.84( 10.45%)d14.74( 83.64%) + f 0.04( 0.23%) + 0.0000 0.0048 -0.1281 0.2007 -0.0065 + 0.0049 -0.0041 0.3050 -0.0003 0.0412 + 0.0043 -0.0004 0.0759 0.0630 -0.0327 + -0.1006 -0.1494 -0.0209 -0.0566 -0.4447 + 0.0063 0.4203 0.4023 0.5128 -0.0101 + -0.0067 0.0073 -0.0310 -0.0212 0.0128 + -0.0237 + 255. (0.00012) RY*( 8) C 8 s( 1.66%)p 9.95( 16.55%)d48.34( 80.38%) + f 0.85( 1.41%) + -0.0000 0.0018 0.0586 0.1010 -0.0547 + -0.0086 -0.1151 -0.0661 -0.0093 -0.0951 + 0.2990 0.0018 -0.0764 -0.2083 -0.0435 + -0.2312 0.5720 0.2543 0.4999 -0.2002 + -0.0184 0.0661 0.1998 -0.1480 0.0636 + -0.0641 -0.0169 -0.0392 0.0200 0.0608 + -0.0057 + 256. (0.00010) RY*( 9) C 8 s( 9.59%)p 6.22( 59.60%)d 3.15( 30.22%) + f 0.06( 0.59%) + 0.0000 0.0077 -0.0883 0.2966 -0.0047 + 0.0088 -0.0062 0.6739 0.0038 -0.0793 + -0.3677 -0.0011 0.0148 -0.0073 0.2161 + 0.0273 -0.0185 -0.0051 0.2732 0.1684 + -0.1786 0.0462 -0.0532 -0.3383 -0.0322 + -0.0521 0.0034 -0.0224 -0.0293 -0.0274 + 0.0054 + 257. (0.00007) RY*(10) C 8 s( 0.57%)p69.90( 40.00%)d97.08( 55.55%) + f 6.79( 3.88%) + 258. (0.00005) RY*(11) C 8 s( 31.85%)p 0.76( 24.10%)d 1.22( 38.89%) + f 0.16( 5.17%) + 259. (0.00004) RY*(12) C 8 s( 5.51%)p 1.71( 9.40%)d14.07( 77.54%) + f 1.37( 7.55%) + 260. (0.00003) RY*(13) C 8 s( 1.48%)p15.88( 23.48%)d48.30( 71.40%) + f 2.46( 3.64%) + 261. (0.00002) RY*(14) C 8 s( 34.59%)p 0.26( 9.12%)d 1.52( 52.71%) + f 0.10( 3.57%) + 262. (0.00000) RY*(15) C 8 s( 5.14%)p 0.09( 0.46%)d18.28( 93.91%) + f 0.10( 0.50%) + 263. (0.00001) RY*(16) C 8 s( 1.72%)p53.95( 92.54%)d 3.22( 5.53%) + f 0.12( 0.21%) + 264. (0.00000) RY*(17) C 8 s( 97.84%)p 0.00( 0.28%)d 0.02( 1.87%) + f 0.00( 0.01%) + 265. (0.00001) RY*(18) C 8 s( 0.80%)p 1.03( 0.82%)d99.99( 98.33%) + f 0.06( 0.05%) + 266. (0.00000) RY*(19) C 8 s( 1.13%)p 5.19( 5.85%)d81.67( 92.13%) + f 0.79( 0.89%) + 267. (0.00000) RY*(20) C 8 s( 0.29%)p 1.03( 0.30%)d11.59( 3.33%) + f99.99( 96.09%) + 268. (0.00000) RY*(21) C 8 s( 1.00%)p 0.94( 0.94%)d 3.54( 3.53%) + f94.79( 94.54%) + 269. (0.00000) RY*(22) C 8 s( 0.07%)p 0.97( 0.07%)d 3.53( 0.26%) + f99.99( 99.59%) + 270. (0.00000) RY*(23) C 8 s( 0.13%)p14.02( 1.79%)d28.04( 3.59%) + f99.99( 94.49%) + 271. (0.00000) RY*(24) C 8 s( 0.93%)p 0.61( 0.57%)d 2.50( 2.32%) + f99.99( 96.19%) + 272. (0.00000) RY*(25) C 8 s( 2.98%)p 0.74( 2.22%)d 0.87( 2.58%) + f30.92( 92.22%) + 273. (0.00000) RY*(26) C 8 s( 3.31%)p 0.31( 1.03%)d 0.40( 1.34%) + f28.49( 94.32%) + 274. (0.00198) RY*( 1) C 9 s( 0.32%)p99.99( 90.25%)d29.54( 9.43%) + f 0.01( 0.00%) + -0.0000 0.0048 0.0547 -0.0129 -0.0026 + -0.0123 -0.5555 -0.0352 -0.0089 -0.6490 + -0.0801 0.0046 0.4014 0.0611 0.0005 + 0.2590 -0.0014 -0.1446 0.0164 -0.0436 + 0.0426 -0.0405 -0.0148 0.0211 -0.0046 + 0.0011 -0.0007 -0.0013 0.0039 0.0026 + -0.0002 + 275. (0.00091) RY*( 2) C 9 s( 1.46%)p65.31( 95.30%)d 2.19( 3.20%) + f 0.03( 0.04%) + -0.0000 -0.0106 0.1200 -0.0086 -0.0044 + 0.0241 -0.7829 -0.1283 -0.0145 0.4930 + 0.0663 0.0063 -0.2742 -0.0111 0.0285 + -0.0028 -0.0084 -0.0103 -0.0811 0.0402 + -0.1473 0.0298 0.0146 0.0005 0.0007 + 0.0052 -0.0005 -0.0040 0.0124 0.0102 + 0.0100 + 276. (0.00056) RY*( 3) C 9 s( 5.99%)p11.92( 71.40%)d 3.67( 22.00%) + f 0.10( 0.61%) + 0.0000 -0.0002 0.2236 -0.0996 -0.0009 + 0.0042 -0.0184 0.0682 -0.0133 -0.4297 + 0.1351 -0.0165 -0.6848 0.1916 0.1416 + -0.2114 0.0133 -0.1230 0.2459 0.0021 + -0.0248 -0.0807 -0.2679 0.0242 -0.0011 + 0.0291 0.0261 0.0475 -0.0044 0.0468 + 0.0099 + 277. (0.00044) RY*( 4) C 9 s( 73.25%)p 0.11( 8.26%)d 0.24( 17.80%) + f 0.01( 0.69%) + -0.0000 -0.0062 0.8368 -0.1794 -0.0081 + 0.0169 0.0573 0.0321 -0.0002 0.0553 + 0.0122 0.0054 0.2677 -0.0552 0.2000 + -0.2157 -0.1085 0.1999 -0.0758 0.0535 + 0.1640 0.0216 0.0574 0.0229 0.0250 + -0.0169 -0.0321 0.0188 0.0385 0.0464 + -0.0311 + 278. (0.00028) RY*( 5) C 9 s( 0.08%)p99.99( 16.06%)d99.99( 82.01%) + f22.33( 1.85%) + -0.0000 0.0016 -0.0031 0.0285 -0.0015 + 0.0053 -0.0223 -0.0498 0.0075 -0.0539 + -0.1673 0.0140 -0.1463 -0.3242 0.2959 + 0.0822 0.7116 0.1451 -0.0790 -0.2459 + 0.2126 0.1443 0.0516 0.2508 0.0307 + 0.0418 -0.0874 -0.0461 -0.0226 0.0113 + -0.0733 + 279. (0.00021) RY*( 6) C 9 s( 3.67%)p 2.08( 7.64%)d23.58( 86.50%) + f 0.60( 2.19%) + 0.0000 -0.0055 0.0765 0.1750 0.0138 + -0.0254 0.1067 -0.1469 0.0157 -0.1740 + -0.0946 -0.0018 -0.0194 0.0546 0.2017 + -0.0351 0.0403 -0.0653 -0.3390 0.2650 + -0.5655 0.5548 -0.0014 -0.0666 -0.0885 + -0.0154 0.0080 -0.1053 0.0082 0.0452 + 0.0236 + 280. (0.00013) RY*( 7) C 9 s( 23.87%)p 0.28( 6.80%)d 2.72( 64.85%) + f 0.19( 4.48%) + 0.0000 -0.0023 0.3736 0.3118 -0.0433 + 0.0184 0.0925 -0.2018 0.0109 0.0459 + 0.0176 -0.0089 -0.1117 0.0571 -0.5923 + 0.3249 0.1894 -0.1468 0.1366 0.0829 + 0.1918 0.2483 -0.0851 -0.0595 0.0332 + 0.0499 -0.0227 0.0147 -0.0919 -0.1713 + 0.0518 + 281. (0.00006) RY*( 8) C 9 s( 4.25%)p 2.71( 11.50%)d18.57( 78.86%) + f 1.27( 5.40%) + 282. (0.00004) RY*( 9) C 9 s( 9.06%)p 1.87( 16.93%)d 7.76( 70.36%) + f 0.40( 3.65%) + 283. (0.00004) RY*(10) C 9 s( 0.60%)p27.18( 16.25%)d99.99( 81.58%) + f 2.62( 1.57%) + 284. (0.00001) RY*(11) C 9 s( 4.82%)p 1.37( 6.62%)d18.36( 88.46%) + f 0.02( 0.11%) + 285. (0.00001) RY*(12) C 9 s( 56.84%)p 0.04( 2.50%)d 0.59( 33.57%) + f 0.12( 7.09%) + 286. (0.00001) RY*(13) C 9 s( 0.12%)p99.99( 71.26%)d99.99( 28.60%) + f 0.19( 0.02%) + 287. (0.00001) RY*(14) C 9 s( 1.65%)p45.19( 74.74%)d12.05( 19.93%) + f 2.22( 3.67%) + 288. (0.00000) RY*(15) C 9 s( 2.35%)p 2.70( 6.34%)d38.92( 91.27%) + f 0.02( 0.05%) + 289. (0.00001) RY*(16) C 9 s( 0.70%)p78.75( 55.50%)d62.12( 43.78%) + f 0.03( 0.02%) + 290. (0.00000) RY*(17) C 9 s( 98.80%)p 0.01( 0.79%)d 0.00( 0.33%) + f 0.00( 0.07%) + 291. (0.00001) RY*(18) C 9 s( 0.86%)p39.43( 33.90%)d75.86( 65.22%) + f 0.03( 0.02%) + 292. (0.00000) RY*(19) C 9 s( 1.44%)p 0.75( 1.08%)d67.74( 97.33%) + f 0.11( 0.16%) + 293. (0.00000) RY*(20) C 9 s( 2.47%)p 1.09( 2.69%)d 0.73( 1.81%) + f37.71( 93.04%) + 294. (0.00000) RY*(21) C 9 s( 1.43%)p 1.63( 2.33%)d 0.92( 1.31%) + f66.31( 94.93%) + 295. (0.00000) RY*(22) C 9 s( 0.49%)p 1.57( 0.77%)d 3.66( 1.79%) + f99.99( 96.95%) + 296. (0.00000) RY*(23) C 9 s( 2.26%)p 0.35( 0.79%)d 1.34( 3.02%) + f41.52( 93.92%) + 297. (0.00000) RY*(24) C 9 s( 0.07%)p 0.89( 0.07%)d35.00( 2.58%) + f99.99( 97.28%) + 298. (0.00000) RY*(25) C 9 s( 3.12%)p 0.16( 0.49%)d 0.96( 2.99%) + f29.94( 93.41%) + 299. (0.00001) RY*(26) C 9 s( 0.13%)p 1.19( 0.16%)d 7.53( 0.99%) + f99.99( 98.72%) + 300. (0.00204) RY*( 1) C 10 s( 0.87%)p99.99( 89.81%)d10.75( 9.32%) + f 0.01( 0.01%) + -0.0000 0.0033 0.0930 -0.0034 -0.0014 + 0.0083 0.2718 -0.0070 -0.0146 -0.8122 + -0.0768 0.0038 0.3919 0.0676 -0.0357 + -0.1446 0.0064 0.1088 0.0113 -0.0969 + 0.0444 -0.2139 -0.0269 0.0335 -0.0090 + -0.0034 0.0017 -0.0025 -0.0023 0.0006 + -0.0019 + 301. (0.00089) RY*( 2) C 10 s( 3.38%)p27.23( 92.03%)d 1.33( 4.49%) + f 0.03( 0.10%) + -0.0000 -0.0088 0.1835 0.0068 0.0021 + -0.0256 0.8992 0.1376 -0.0065 0.1605 + 0.0145 0.0046 -0.2570 -0.0009 0.0500 + -0.0089 0.0044 0.0062 -0.0931 0.0568 + -0.1597 0.0640 0.0248 -0.0117 -0.0055 + -0.0016 -0.0024 -0.0196 -0.0029 -0.0037 + 0.0238 + 302. (0.00060) RY*( 3) C 10 s( 1.94%)p40.07( 77.76%)d10.19( 19.78%) + f 0.27( 0.52%) + -0.0000 0.0011 0.1182 -0.0737 0.0009 + -0.0060 -0.1389 -0.0243 -0.0120 -0.4020 + 0.1325 -0.0184 -0.7443 0.1553 -0.1223 + 0.1835 0.0004 0.0718 0.2513 -0.0680 + -0.1063 0.0348 -0.2473 0.0510 0.0010 + -0.0228 0.0164 0.0367 -0.0157 -0.0271 + 0.0452 + 303. (0.00039) RY*( 4) C 10 s( 64.89%)p 0.11( 7.44%)d 0.41( 26.91%) + f 0.01( 0.76%) + -0.0000 -0.0001 0.7704 -0.2353 0.0002 + -0.0137 -0.1331 -0.0572 -0.0007 0.0319 + 0.0425 0.0026 0.2230 0.0259 -0.2740 + 0.2433 0.1947 -0.0997 -0.1102 0.1437 + -0.1372 0.1757 0.0640 -0.0200 0.0136 + 0.0264 -0.0105 0.0015 -0.0442 -0.0538 + 0.0422 + 304. (0.00023) RY*( 5) C 10 s( 2.38%)p 3.08( 7.34%)d36.59( 87.06%) + f 1.35( 3.22%) + 0.0000 -0.0030 -0.0987 0.1171 0.0179 + 0.0320 -0.1613 0.0525 0.0016 -0.1916 + -0.0705 -0.0024 0.0025 0.0435 0.1689 + -0.2329 -0.1364 0.0976 -0.3013 0.2060 + -0.6539 0.4419 0.0325 -0.0516 -0.0992 + 0.0210 0.0039 -0.0888 0.0870 -0.0091 + 0.0796 + 305. (0.00013) RY*( 6) C 10 s( 29.33%)p 0.31( 9.15%)d 2.04( 59.71%) + f 0.06( 1.80%) + 0.0000 -0.0020 0.4560 0.2904 -0.0320 + -0.0086 -0.1238 0.2022 0.0144 0.0145 + -0.1117 -0.0077 -0.1459 0.0314 0.2839 + -0.5164 -0.0144 0.1547 0.1021 0.1188 + 0.4021 0.1562 -0.0383 -0.1170 0.0486 + -0.0387 -0.0026 0.0534 0.0309 0.0614 + -0.0812 + 306. (0.00012) RY*( 7) C 10 s( 0.82%)p25.38( 20.71%)d93.97( 76.68%) + f 2.20( 1.79%) + 0.0000 -0.0019 0.0764 -0.0469 -0.0111 + -0.0015 -0.0148 -0.0299 0.0047 -0.1009 + -0.2195 0.0076 -0.1761 -0.3414 -0.3193 + -0.2332 -0.4931 -0.5239 -0.0932 -0.0638 + 0.0695 0.0244 0.1787 0.2069 0.0262 + -0.0401 -0.0636 -0.0344 0.0680 -0.0473 + -0.0594 + 307. (0.00008) RY*( 8) C 10 s( 1.24%)p11.75( 14.60%)d66.25( 82.31%) + f 1.49( 1.85%) + 308. (0.00004) RY*( 9) C 10 s( 8.34%)p 0.29( 2.41%)d10.24( 85.45%) + f 0.46( 3.81%) + 309. (0.00004) RY*(10) C 10 s( 1.14%)p12.41( 14.18%)d68.68( 78.50%) + f 5.41( 6.18%) + 310. (0.00001) RY*(11) C 10 s( 2.03%)p36.27( 73.62%)d 8.47( 17.20%) + f 3.52( 7.15%) + 311. (0.00002) RY*(12) C 10 s( 30.40%)p 0.56( 16.94%)d 1.35( 41.17%) + f 0.38( 11.49%) + 312. (0.00000) RY*(13) C 10 s( 7.17%)p 0.69( 4.98%)d11.75( 84.26%) + f 0.50( 3.60%) + 313. (0.00000) RY*(14) C 10 s( 98.69%)p 0.00( 0.13%)d 0.01( 1.13%) + f 0.00( 0.05%) + 314. (0.00000) RY*(15) C 10 s( 1.18%)p 1.69( 2.01%)d81.62( 96.71%) + f 0.08( 0.10%) + 315. (0.00001) RY*(16) C 10 s( 10.75%)p 6.46( 69.47%)d 1.67( 18.00%) + f 0.17( 1.78%) + 316. (0.00001) RY*(17) C 10 s( 15.07%)p 0.37( 5.51%)d 5.22( 78.60%) + f 0.05( 0.82%) + 317. (0.00001) RY*(18) C 10 s( 0.24%)p99.99( 78.43%)d86.65( 21.11%) + f 0.89( 0.22%) + 318. (0.00000) RY*(19) C 10 s( 3.94%)p 0.28( 1.08%)d24.08( 94.90%) + f 0.02( 0.07%) + 319. (0.00000) RY*(20) C 10 s( 2.64%)p 0.72( 1.91%)d 1.39( 3.66%) + f34.73( 91.79%) + 320. (0.00000) RY*(21) C 10 s( 0.32%)p12.15( 3.90%)d 2.51( 0.81%) + f99.99( 94.98%) + 321. (0.00000) RY*(22) C 10 s( 0.05%)p 4.35( 0.22%)d10.88( 0.56%) + f99.99( 99.17%) + 322. (0.00000) RY*(23) C 10 s( 2.23%)p 1.20( 2.68%)d 0.89( 1.98%) + f41.83( 93.11%) + 323. (0.00000) RY*(24) C 10 s( 1.92%)p 0.44( 0.85%)d 1.52( 2.92%) + f49.15( 94.31%) + 324. (0.00000) RY*(25) C 10 s( 7.92%)p 0.36( 2.82%)d 0.50( 3.94%) + f10.77( 85.31%) + 325. (0.00000) RY*(26) C 10 s( 1.19%)p 0.35( 0.42%)d 2.04( 2.43%) + f80.52( 95.96%) + 326. (0.00336) RY*( 1) C 11 s( 3.00%)p29.05( 87.10%)d 3.29( 9.86%) + f 0.02( 0.05%) + -0.0000 0.0055 0.1591 0.0682 0.0012 + 0.0151 -0.9127 -0.0188 -0.0043 0.1895 + -0.0202 -0.0025 -0.0314 0.0048 0.1387 + -0.1005 -0.0466 0.0257 0.0021 0.0761 + -0.0939 0.2121 0.0708 -0.0426 0.0173 + -0.0074 -0.0022 0.0028 -0.0028 0.0094 + 0.0011 + 327. (0.00222) RY*( 2) C 11 s( 0.00%)p 1.00( 94.41%)d 0.06( 5.46%) + f 0.00( 0.13%) + 0.0000 -0.0001 -0.0004 0.0031 0.0001 + 0.0010 0.1878 0.0048 0.0052 0.9528 + -0.0250 -0.0085 0.0030 0.0154 -0.0502 + 0.2120 -0.0036 0.0054 -0.0069 -0.0010 + -0.0216 0.0812 -0.0056 0.0034 -0.0084 + 0.0001 0.0031 0.0013 -0.0043 -0.0199 + -0.0281 + 328. (0.00063) RY*( 3) C 11 s( 0.72%)p75.44( 54.15%)d61.71( 44.29%) + f 1.17( 0.84%) + 0.0000 0.0013 0.0708 -0.0454 -0.0098 + -0.0020 0.1512 0.0583 0.0046 0.0462 + -0.2713 0.0003 -0.6621 0.0325 0.5375 + -0.1910 -0.2535 -0.0464 0.0591 0.1058 + 0.0754 -0.0986 0.0708 -0.1269 0.0593 + 0.0227 -0.0021 0.0574 -0.0222 -0.0233 + 0.0067 + 329. (0.00056) RY*( 4) C 11 s( 0.90%)p68.37( 61.44%)d40.71( 36.59%) + f 1.20( 1.08%) + -0.0000 0.0022 0.0761 -0.0557 -0.0097 + -0.0033 0.0985 0.0474 -0.0037 0.0511 + -0.3279 0.0032 0.6372 0.2937 0.4245 + -0.2510 -0.0008 0.3047 0.0563 0.0057 + 0.0111 -0.0892 0.1267 -0.0499 0.0913 + 0.0186 -0.0092 -0.0206 0.0323 -0.0185 + -0.0133 + 330. (0.00046) RY*( 5) C 11 s( 6.71%)p 3.03( 20.37%)d10.59( 71.10%) + f 0.27( 1.82%) + 0.0000 0.0021 0.2588 -0.0116 0.0044 + 0.0061 -0.0651 -0.4312 -0.0044 0.0477 + -0.0572 -0.0087 -0.0664 0.0584 -0.0470 + -0.0644 0.1091 -0.0025 0.3284 -0.2969 + 0.5853 -0.1048 -0.0104 0.3784 0.0109 + -0.0056 0.0119 0.0460 0.0955 0.0539 + -0.0612 + 331. (0.00030) RY*( 6) C 11 s( 21.72%)p 0.26( 5.66%)d 3.32( 72.15%) + f 0.02( 0.47%) + -0.0000 -0.0061 0.4519 -0.1136 0.0034 + 0.0031 -0.0410 0.0912 -0.0016 -0.0047 + 0.0578 0.0154 0.1836 -0.0965 -0.1643 + 0.1829 -0.3452 -0.0895 0.0397 0.3662 + 0.3240 -0.3157 -0.1701 -0.4057 -0.0206 + 0.0036 -0.0039 0.0374 0.0037 0.0341 + -0.0411 + 332. (0.00023) RY*( 7) C 11 s( 59.29%)p 0.11( 6.74%)d 0.54( 32.16%) + f 0.03( 1.82%) + -0.0000 -0.0051 0.7593 -0.1278 -0.0023 + -0.0078 0.1826 0.1490 0.0006 -0.0501 + 0.0771 -0.0059 -0.0420 -0.0384 0.0440 + -0.0628 0.0952 0.0259 -0.3003 -0.0906 + -0.2001 0.3038 -0.0647 0.2666 0.0004 + -0.0008 -0.0035 -0.0179 0.0279 -0.0969 + 0.0876 + 333. (0.00022) RY*( 8) C 11 s( 0.42%)p25.35( 10.54%)d99.99( 88.11%) + f 2.25( 0.94%) + 0.0000 -0.0042 0.0514 -0.0376 0.0091 + 0.0037 -0.0784 0.0465 0.0070 0.0168 + -0.0515 -0.0115 -0.2432 0.1865 -0.0378 + 0.0804 0.7151 0.3531 -0.2435 0.1511 + 0.1473 -0.2436 -0.1162 -0.2460 0.0257 + -0.0029 0.0052 -0.0720 0.0193 0.0556 + 0.0053 + 334. (0.00012) RY*( 9) C 11 s( 11.24%)p 1.39( 15.67%)d 6.33( 71.10%) + f 0.18( 2.00%) + 0.0000 0.0067 0.1943 0.2686 -0.0496 + 0.0045 0.1286 0.0958 -0.0014 -0.0184 + 0.3043 -0.0007 -0.0073 -0.1947 0.0788 + 0.0215 0.2575 0.0746 0.5675 0.0329 + -0.0481 0.1401 0.4490 -0.2928 0.0142 + 0.0353 -0.0189 -0.0548 0.0314 -0.0560 + 0.1052 + 335. (0.00009) RY*(10) C 11 s( 4.70%)p10.25( 48.16%)d 9.77( 45.91%) + f 0.26( 1.22%) + 336. (0.00008) RY*(11) C 11 s( 6.80%)p 5.92( 40.27%)d 6.32( 43.00%) + f 1.46( 9.92%) + 337. (0.00004) RY*(12) C 11 s( 2.62%)p 5.03( 13.20%)d28.50( 74.78%) + f 3.58( 9.40%) + 338. (0.00004) RY*(13) C 11 s( 43.79%)p 0.54( 23.65%)d 0.61( 26.63%) + f 0.14( 5.93%) + 339. (0.00002) RY*(14) C 11 s( 8.59%)p 0.23( 1.96%)d 8.38( 72.03%) + f 2.03( 17.41%) + 340. (0.00002) RY*(15) C 11 s( 0.41%)p99.99( 82.14%)d18.24( 7.45%) + f24.49( 10.00%) + 341. (0.00001) RY*(16) C 11 s( 1.86%)p 2.27( 4.22%)d44.76( 83.14%) + f 5.80( 10.78%) + 342. (0.00000) RY*(17) C 11 s( 99.06%)p 0.00( 0.06%)d 0.01( 0.75%) + f 0.00( 0.13%) + 343. (0.00001) RY*(18) C 11 s( 9.27%)p 0.72( 6.63%)d 8.81( 81.74%) + f 0.25( 2.36%) + 344. (0.00001) RY*(19) C 11 s( 1.36%)p 2.61( 3.55%)d69.07( 93.84%) + f 0.92( 1.25%) + 345. (0.00000) RY*(20) C 11 s( 0.01%)p99.99( 4.39%)d99.99( 4.26%) + f99.99( 91.34%) + 346. (0.00000) RY*(21) C 11 s( 3.05%)p 0.35( 1.07%)d 1.62( 4.96%) + f29.76( 90.91%) + 347. (0.00000) RY*(22) C 11 s( 0.01%)p54.59( 0.76%)d45.20( 0.63%) + f99.99( 98.59%) + 348. (0.00000) RY*(23) C 11 s( 0.16%)p 6.23( 1.02%)d25.93( 4.24%) + f99.99( 94.57%) + 349. (0.00000) RY*(24) C 11 s( 4.28%)p 1.45( 6.19%)d 2.39( 10.25%) + f18.50( 79.27%) + 350. (0.00000) RY*(25) C 11 s( 7.95%)p 0.23( 1.80%)d 0.94( 7.51%) + f10.40( 82.74%) + 351. (0.00000) RY*(26) C 11 s( 2.12%)p 2.37( 5.03%)d 3.70( 7.86%) + f40.01( 84.98%) + 352. (0.00339) RY*( 1) C 12 s( 3.25%)p27.64( 89.86%)d 2.10( 6.82%) + f 0.02( 0.07%) + -0.0000 0.0040 0.1652 0.0721 0.0033 + -0.0147 0.9316 0.0126 0.0025 -0.1733 + -0.0050 0.0023 0.0176 -0.0001 0.0174 + -0.0925 0.0028 0.0033 0.0052 -0.0113 + -0.0474 0.2383 -0.0027 -0.0113 0.0007 + 0.0246 -0.0047 -0.0025 -0.0063 -0.0002 + -0.0000 + 353. (0.00221) RY*( 2) C 12 s( 0.00%)p 1.00( 94.82%)d 0.05( 5.07%) + f 0.00( 0.12%) + 0.0000 0.0001 -0.0001 0.0042 0.0004 + -0.0010 -0.1673 0.0075 -0.0054 -0.8715 + 0.0389 -0.0073 0.3986 0.0113 0.0100 + 0.1914 0.0197 -0.0922 -0.0029 0.0177 + 0.0084 0.0676 0.0062 -0.0037 -0.0035 + -0.0033 0.0021 -0.0095 0.0040 0.0199 + 0.0253 + 354. (0.00072) RY*( 3) C 12 s( 0.00%)p 1.00( 89.01%)d 0.12( 10.35%) + f 0.01( 0.64%) + -0.0000 0.0001 0.0064 0.0013 0.0006 + 0.0010 0.0561 0.0056 0.0054 0.3872 + 0.0173 -0.0009 0.8551 0.0734 -0.2504 + -0.0349 -0.0393 -0.1678 0.0052 0.0366 + -0.0911 -0.0141 0.0027 -0.0028 -0.0124 + -0.0082 -0.0228 -0.0664 0.0264 -0.0095 + -0.0212 + 355. (0.00052) RY*( 4) C 12 s( 13.59%)p 0.96( 13.07%)d 5.24( 71.26%) + f 0.15( 2.08%) + -0.0000 0.0016 0.3571 -0.0913 0.0075 + -0.0079 0.1061 0.3368 0.0013 -0.0162 + -0.0748 0.0033 -0.0085 -0.0072 -0.2387 + 0.1769 0.0371 0.0241 -0.0158 0.1932 + 0.6094 -0.4392 0.0087 0.1428 -0.0037 + -0.0238 0.0035 0.0135 0.0398 -0.1164 + 0.0697 + 356. (0.00039) RY*( 5) C 12 s( 0.48%)p99.99( 54.67%)d89.82( 42.68%) + f 4.57( 2.17%) + -0.0000 -0.0006 0.0516 -0.0457 0.0024 + 0.0006 -0.0147 0.1441 0.0005 -0.0331 + 0.6943 -0.0025 0.0811 0.1896 0.3667 + -0.4564 -0.1670 -0.0100 0.0573 -0.0033 + 0.1423 -0.1617 -0.0753 0.0258 0.0711 + 0.0155 0.0915 -0.0103 0.0090 0.0487 + 0.0742 + 357. (0.00027) RY*( 6) C 12 s( 5.95%)p 0.69( 4.09%)d15.08( 89.73%) + f 0.04( 0.23%) + -0.0000 -0.0060 0.2270 -0.0891 0.0040 + -0.0021 0.0157 -0.1940 -0.0016 -0.0165 + 0.0135 -0.0098 -0.0321 0.0376 -0.1158 + 0.0948 -0.1883 -0.1770 -0.1014 -0.8178 + 0.0614 -0.1748 -0.2927 -0.0950 0.0071 + 0.0015 -0.0186 -0.0171 -0.0318 -0.0227 + -0.0103 + 358. (0.00021) RY*( 7) C 12 s( 3.33%)p 2.39( 7.96%)d25.96( 86.43%) + f 0.68( 2.28%) + 0.0000 -0.0000 0.1755 -0.0498 -0.0017 + 0.0011 -0.0752 0.0566 -0.0124 -0.0731 + -0.0920 -0.0057 -0.1447 0.1892 -0.2857 + -0.0557 -0.7799 -0.0450 0.2389 0.2299 + -0.1751 0.1258 -0.0822 0.0779 0.0480 + -0.0329 -0.0697 -0.0397 0.0555 -0.0113 + -0.0988 + 359. (0.00021) RY*( 8) C 12 s( 45.56%)p 0.13( 5.71%)d 1.02( 46.38%) + f 0.05( 2.35%) + -0.0000 -0.0048 0.6389 -0.2177 -0.0057 + 0.0101 -0.1760 0.0392 0.0045 0.0743 + -0.0904 0.0045 0.0652 -0.0808 0.2274 + -0.0233 0.2805 0.0865 0.1705 0.0682 + -0.1466 0.3081 -0.3753 0.1854 -0.0055 + -0.0306 0.0298 0.0248 0.0813 0.1166 + -0.0284 + 360. (0.00013) RY*( 9) C 12 s( 30.35%)p 0.44( 13.40%)d 1.77( 53.83%) + f 0.08( 2.43%) + 0.0000 0.0039 0.4907 0.2448 -0.0520 + -0.0012 -0.1366 -0.0229 -0.0068 0.0212 + 0.3166 -0.0010 -0.1168 0.0193 -0.2800 + 0.0163 0.1047 -0.1237 -0.1880 -0.0126 + -0.0927 0.1639 0.5283 -0.2888 -0.0401 + -0.0493 0.0243 0.0750 0.0111 0.0989 + -0.0640 + 361. (0.00010) RY*(10) C 12 s( 5.32%)p 6.02( 32.03%)d11.37( 60.47%) + f 0.41( 2.19%) + 362. (0.00007) RY*(11) C 12 s( 0.33%)p36.96( 12.16%)d99.99( 79.60%) + f24.07( 7.92%) + 363. (0.00007) RY*(12) C 12 s( 13.93%)p 1.78( 24.80%)d 4.04( 56.24%) + f 0.36( 5.03%) + 364. (0.00002) RY*(13) C 12 s( 40.51%)p 0.38( 15.57%)d 0.64( 25.80%) + f 0.45( 18.12%) + 365. (0.00003) RY*(14) C 12 s( 4.56%)p 3.77( 17.20%)d10.39( 47.41%) + f 6.76( 30.83%) + 366. (0.00001) RY*(15) C 12 s( 0.29%)p99.99( 88.30%)d36.54( 10.56%) + f 2.95( 0.85%) + 367. (0.00000) RY*(16) C 12 s( 99.02%)p 0.00( 0.02%)d 0.01( 0.72%) + f 0.00( 0.24%) + 368. (0.00001) RY*(17) C 12 s( 0.81%)p 5.15( 4.20%)d99.99( 94.08%) + f 1.12( 0.91%) + 369. (0.00000) RY*(18) C 12 s( 6.68%)p 0.21( 1.43%)d13.74( 91.82%) + f 0.01( 0.07%) + 370. (0.00001) RY*(19) C 12 s( 6.30%)p 1.81( 11.40%)d11.19( 70.45%) + f 1.88( 11.85%) + 371. (0.00000) RY*(20) C 12 s( 0.00%)p 1.00( 0.28%)d 6.64( 1.83%) + f99.99( 97.89%) + 372. (0.00000) RY*(21) C 12 s( 11.89%)p 0.44( 5.27%)d 1.70( 20.21%) + f 5.27( 62.64%) + 373. (0.00000) RY*(22) C 12 s( 0.19%)p16.55( 3.19%)d34.50( 6.64%) + f99.99( 89.98%) + 374. (0.00000) RY*(23) C 12 s( 0.48%)p 2.35( 1.13%)d 4.15( 1.99%) + f99.99( 96.40%) + 375. (0.00000) RY*(24) C 12 s( 4.35%)p 1.09( 4.74%)d 1.00( 4.37%) + f19.91( 86.55%) + 376. (0.00000) RY*(25) C 12 s( 0.84%)p 5.75( 4.85%)d14.19( 11.98%) + f97.54( 82.32%) + 377. (0.00001) RY*(26) C 12 s( 2.05%)p 0.48( 0.99%)d 1.53( 3.13%) + f45.79( 93.83%) + 378. (0.00249) RY*( 1) C 13 s( 2.49%)p34.25( 85.17%)d 4.93( 12.25%) + f 0.04( 0.09%) + -0.0000 0.0053 0.1574 0.0073 0.0006 + -0.0113 -0.3437 -0.0260 0.0127 0.8452 + 0.1034 -0.0002 0.0816 0.0278 0.1298 + -0.2580 0.0189 -0.0513 -0.0019 0.0200 + -0.0228 -0.1825 0.0369 -0.0223 -0.0064 + -0.0215 -0.0015 -0.0007 0.0065 -0.0111 + -0.0165 + 379. (0.00090) RY*( 2) C 13 s( 3.27%)p24.47( 80.05%)d 4.91( 16.06%) + f 0.19( 0.61%) + -0.0000 -0.0032 0.1806 0.0061 -0.0068 + 0.0241 -0.7995 -0.1409 0.0078 -0.3543 + -0.0519 0.0031 -0.1123 -0.0036 0.0922 + -0.0572 -0.0163 0.0027 0.0250 -0.0263 + -0.3173 0.1747 0.1250 -0.0210 0.0015 + -0.0409 0.0341 0.0044 0.0025 0.0310 + -0.0480 + 380. (0.00068) RY*( 3) C 13 s( 0.07%)p99.99( 78.68%)d99.99( 20.69%) + f 8.66( 0.57%) + 0.0000 0.0004 -0.0129 0.0219 0.0026 + -0.0051 0.0036 -0.0194 -0.0037 -0.1147 + 0.0672 0.0097 0.8423 -0.2432 0.0911 + -0.1280 0.0041 0.1813 0.3697 -0.0531 + -0.0490 0.0415 0.0751 0.0095 0.0146 + -0.0361 -0.0062 -0.0626 -0.0049 -0.0101 + 0.0075 + 381. (0.00044) RY*( 4) C 13 s( 56.18%)p 0.20( 11.31%)d 0.55( 30.84%) + f 0.03( 1.68%) + 0.0000 0.0032 0.7234 -0.1960 0.0008 + 0.0008 0.3108 0.0134 -0.0013 0.1212 + -0.0266 0.0004 0.0284 0.0093 -0.2096 + 0.1389 -0.0627 0.0054 0.0079 -0.0503 + -0.3759 0.2936 0.1016 0.0275 0.0113 + -0.0421 0.0412 0.0221 -0.0074 0.1101 + -0.0222 + 382. (0.00034) RY*( 5) C 13 s( 3.37%)p 5.01( 16.92%)d23.01( 77.64%) + f 0.61( 2.07%) + 0.0000 0.0070 -0.0893 0.1599 -0.0123 + -0.0275 0.3389 -0.1355 -0.0129 -0.0441 + 0.0574 -0.0036 -0.1705 -0.0272 0.5215 + -0.5436 0.0977 -0.0226 -0.0871 0.0057 + -0.2555 0.3112 0.1558 -0.0695 -0.0094 + -0.0723 0.0063 0.0075 0.0471 -0.0863 + -0.0750 + 383. (0.00020) RY*( 6) C 13 s( 1.21%)p11.95( 14.50%)d68.04( 82.57%) + f 1.41( 1.71%) + 0.0000 0.0022 0.1062 0.0290 -0.0028 + 0.0032 0.0167 -0.0206 -0.0051 -0.1023 + -0.0609 0.0043 0.2061 0.2960 0.1616 + -0.0456 -0.4828 -0.6678 -0.0388 -0.2657 + 0.1744 -0.0218 0.0094 -0.1240 0.0679 + -0.0463 0.0120 -0.0054 -0.0973 -0.0271 + -0.0056 + 384. (0.00013) RY*( 7) C 13 s( 22.74%)p 0.26( 5.89%)d 3.01( 68.36%) + f 0.13( 3.00%) + -0.0000 0.0079 0.4680 -0.0844 -0.0345 + 0.0232 -0.0097 -0.0500 -0.0095 -0.1906 + -0.0553 -0.0010 -0.0669 -0.1088 0.0823 + -0.2558 0.1028 0.1755 -0.0782 0.0820 + 0.6625 -0.1593 0.2936 -0.0823 0.0452 + 0.0061 0.1598 0.0339 0.0201 -0.0291 + -0.0057 + 385. (0.00008) RY*( 8) C 13 s( 19.30%)p 0.93( 17.99%)d 3.00( 57.80%) + f 0.25( 4.91%) + 386. (0.00005) RY*( 9) C 13 s( 3.30%)p 7.51( 24.76%)d20.75( 68.46%) + f 1.06( 3.49%) + 387. (0.00003) RY*(10) C 13 s( 6.66%)p 3.39( 22.61%)d 9.52( 63.46%) + f 1.09( 7.26%) + 388. (0.00002) RY*(11) C 13 s( 60.89%)p 0.03( 2.12%)d 0.49( 29.57%) + f 0.12( 7.42%) + 389. (0.00001) RY*(12) C 13 s( 4.59%)p17.52( 80.51%)d 3.23( 14.83%) + f 0.02( 0.07%) + 390. (0.00000) RY*(13) C 13 s( 1.89%)p39.69( 75.00%)d12.16( 22.98%) + f 0.07( 0.12%) + 391. (0.00001) RY*(14) C 13 s( 0.19%)p45.79( 8.59%)d99.99( 90.95%) + f 1.47( 0.28%) + 392. (0.00001) RY*(15) C 13 s( 0.82%)p64.75( 53.40%)d41.84( 34.50%) + f13.67( 11.27%) + 393. (0.00000) RY*(16) C 13 s( 98.34%)p 0.00( 0.11%)d 0.01( 1.47%) + f 0.00( 0.08%) + 394. (0.00001) RY*(17) C 13 s( 3.78%)p 2.07( 7.83%)d22.80( 86.11%) + f 0.61( 2.29%) + 395. (0.00000) RY*(18) C 13 s( 0.05%)p11.72( 0.63%)d99.99( 99.30%) + f 0.17( 0.01%) + 396. (0.00000) RY*(19) C 13 s( 1.07%)p 0.76( 0.82%)d91.40( 98.07%) + f 0.04( 0.04%) + 397. (0.00000) RY*(20) C 13 s( 1.80%)p 1.42( 2.56%)d 0.77( 1.39%) + f52.32( 94.25%) + 398. (0.00000) RY*(21) C 13 s( 0.42%)p 2.22( 0.93%)d 6.63( 2.76%) + f99.99( 95.89%) + 399. (0.00000) RY*(22) C 13 s( 3.17%)p 1.67( 5.29%)d 0.82( 2.60%) + f28.04( 88.94%) + 400. (0.00000) RY*(23) C 13 s( 1.67%)p 0.94( 1.57%)d 0.67( 1.12%) + f57.32( 95.64%) + 401. (0.00000) RY*(24) C 13 s( 0.32%)p 2.54( 0.81%)d 6.35( 2.01%) + f99.99( 96.87%) + 402. (0.00001) RY*(25) C 13 s( 2.25%)p 0.08( 0.19%)d 5.48( 12.34%) + f37.87( 85.23%) + 403. (0.00000) RY*(26) C 13 s( 0.25%)p 8.64( 2.17%)d 5.80( 1.46%) + f99.99( 96.12%) + 404. (0.00258) RY*( 1) C 14 s( 1.82%)p46.16( 84.19%)d 7.61( 13.88%) + f 0.06( 0.11%) + -0.0000 0.0060 0.1303 0.0346 0.0047 + 0.0147 0.5250 0.0269 0.0194 0.7377 + 0.0663 0.0034 0.1275 0.0116 -0.0299 + 0.3057 -0.0066 0.0411 -0.0343 0.0431 + 0.1241 -0.1326 0.0671 -0.0463 0.0083 + -0.0006 0.0233 0.0073 -0.0002 0.0001 + 0.0210 + 405. (0.00101) RY*( 2) C 14 s( 0.38%)p99.99( 92.37%)d18.50( 6.96%) + f 0.77( 0.29%) + -0.0000 -0.0030 0.0268 0.0550 0.0043 + -0.0272 0.7708 0.2132 0.0225 -0.5092 + -0.1429 0.0015 -0.0558 0.0001 -0.0742 + 0.0761 -0.0223 0.0128 0.0309 -0.0171 + -0.1645 0.1520 -0.0744 0.0276 -0.0059 + -0.0335 -0.0101 -0.0084 0.0052 0.0005 + -0.0392 + 406. (0.00056) RY*( 3) C 14 s( 0.06%)p99.99( 76.17%)d99.99( 23.32%) + f 7.97( 0.46%) + 0.0000 -0.0004 0.0229 -0.0072 0.0006 + 0.0008 0.0261 -0.0149 0.0019 0.1283 + -0.0172 -0.0171 -0.8472 0.1610 0.0751 + -0.0492 -0.3013 0.1708 -0.2969 0.0777 + -0.0186 -0.0118 -0.0959 0.0361 -0.0093 + -0.0170 0.0026 -0.0036 -0.0626 -0.0127 + 0.0100 + 407. (0.00039) RY*( 4) C 14 s( 63.25%)p 0.06( 3.58%)d 0.52( 32.73%) + f 0.01( 0.44%) + 0.0000 -0.0062 0.7804 -0.1530 0.0053 + -0.0169 0.0696 0.0091 0.0022 -0.1115 + 0.1330 0.0002 0.0218 0.0037 0.3153 + -0.3067 0.0687 -0.0570 0.0323 -0.0093 + 0.2023 -0.2398 -0.1353 0.0892 0.0045 + -0.0450 0.0250 0.0145 0.0122 -0.0188 + 0.0319 + 408. (0.00026) RY*( 5) C 14 s( 4.41%)p 2.93( 12.93%)d18.27( 80.56%) + f 0.48( 2.10%) + 0.0000 -0.0093 0.2067 -0.0196 0.0299 + 0.0230 -0.0476 -0.0227 -0.0144 0.3077 + -0.1684 -0.0007 0.0522 -0.0001 0.2364 + -0.1361 0.0175 0.0048 0.1098 -0.1202 + -0.4564 0.6769 -0.1734 0.0880 -0.0260 + 0.0192 -0.0859 -0.0360 0.0145 -0.0897 + -0.0552 + 409. (0.00016) RY*( 6) C 14 s( 0.06%)p11.81( 0.74%)d99.99( 98.65%) + f 8.77( 0.55%) + 0.0000 -0.0004 0.0239 0.0072 -0.0023 + 0.0002 -0.0170 0.0205 -0.0007 0.0151 + -0.0075 -0.0078 -0.0706 0.0370 0.0060 + 0.0773 -0.3836 -0.6689 0.3295 0.5073 + 0.0649 0.0966 0.0311 0.0737 0.0379 + 0.0172 -0.0097 -0.0013 0.0578 0.0179 + -0.0046 + 410. (0.00007) RY*( 7) C 14 s( 23.09%)p 0.77( 17.76%)d 2.29( 52.79%) + f 0.28( 6.35%) + 411. (0.00004) RY*( 8) C 14 s( 5.02%)p 1.61( 8.08%)d16.46( 82.55%) + f 0.87( 4.36%) + 412. (0.00002) RY*( 9) C 14 s( 65.76%)p 0.08( 5.55%)d 0.18( 11.73%) + f 0.26( 16.97%) + 413. (0.00001) RY*(10) C 14 s( 3.65%)p22.12( 80.70%)d 4.00( 14.58%) + f 0.29( 1.08%) + 414. (0.00001) RY*(11) C 14 s( 5.82%)p13.78( 80.19%)d 1.63( 9.49%) + f 0.77( 4.51%) + 415. (0.00001) RY*(12) C 14 s( 0.89%)p13.30( 11.80%)d98.18( 87.12%) + f 0.22( 0.19%) + 416. (0.00002) RY*(13) C 14 s( 1.54%)p 4.25( 6.56%)d57.85( 89.23%) + f 1.73( 2.66%) + 417. (0.00000) RY*(14) C 14 s( 0.04%)p99.99( 8.38%)d99.99( 91.49%) + f 2.61( 0.10%) + 418. (0.00000) RY*(15) C 14 s( 0.12%)p27.33( 3.23%)d99.99( 96.64%) + f 0.11( 0.01%) + 419. (0.00001) RY*(16) C 14 s( 3.65%)p 2.07( 7.57%)d24.28( 88.60%) + f 0.05( 0.18%) + 420. (0.00000) RY*(17) C 14 s( 97.85%)p 0.00( 0.44%)d 0.02( 1.57%) + f 0.00( 0.15%) + 421. (0.00000) RY*(18) C 14 s( 0.56%)p99.99( 93.11%)d11.17( 6.20%) + f 0.23( 0.13%) + 422. (0.00000) RY*(19) C 14 s( 2.22%)p 0.32( 0.70%)d43.49( 96.51%) + f 0.25( 0.57%) + 423. (0.00000) RY*(20) C 14 s( 0.04%)p 1.05( 0.04%)d 9.63( 0.38%) + f99.99( 99.54%) + 424. (0.00000) RY*(21) C 14 s( 0.08%)p49.76( 3.94%)d17.76( 1.41%) + f99.99( 94.57%) + 425. (0.00000) RY*(22) C 14 s( 0.49%)p 0.82( 0.40%)d 5.76( 2.83%) + f99.99( 96.28%) + 426. (0.00000) RY*(23) C 14 s( 0.71%)p 0.31( 0.22%)d 0.50( 0.35%) + f99.99( 98.72%) + 427. (0.00000) RY*(24) C 14 s( 0.04%)p 8.20( 0.34%)d19.01( 0.79%) + f99.99( 98.83%) + 428. (0.00000) RY*(25) C 14 s( 2.80%)p 0.29( 0.80%)d 2.56( 7.17%) + f31.86( 89.23%) + 429. (0.00000) RY*(26) C 14 s( 15.72%)p 0.04( 0.60%)d 0.13( 2.11%) + f 5.19( 81.57%) + 430. (0.00267) RY*( 1) C 15 s( 3.78%)p21.87( 82.64%)d 3.57( 13.51%) + f 0.02( 0.07%) + -0.0000 0.0073 0.1789 0.0758 0.0032 + 0.0242 0.8877 0.0991 -0.0045 -0.1653 + -0.0184 0.0004 0.0172 0.0019 0.0307 + -0.1196 -0.0069 0.0030 -0.0104 -0.0311 + -0.0797 0.3123 0.0989 -0.0711 0.0012 + 0.0258 -0.0049 -0.0023 -0.0039 0.0000 + 0.0001 + 431. (0.00113) RY*( 2) C 15 s( 0.00%)p 1.00( 77.32%)d 0.29( 22.14%) + f 0.01( 0.54%) + -0.0000 -0.0000 -0.0010 0.0018 -0.0000 + 0.0049 -0.1458 -0.0574 0.0264 -0.7975 + -0.3091 0.0037 -0.1217 -0.0384 0.3404 + -0.2727 0.0439 -0.0374 -0.0011 0.0014 + 0.1304 -0.1042 0.0008 -0.0013 -0.0103 + -0.0054 -0.0304 0.0038 0.0011 0.0342 + 0.0563 + 432. (0.00063) RY*( 3) C 15 s( 0.00%)p 1.00( 80.51%)d 0.24( 19.27%) + f 0.00( 0.22%) + 0.0000 -0.0000 0.0038 -0.0017 0.0003 + 0.0008 0.0392 -0.0078 0.0023 0.1185 + -0.0202 -0.0175 -0.8583 0.2284 0.0412 + -0.0089 -0.4035 0.1357 0.0910 0.0141 + 0.0300 -0.0021 -0.0105 0.0143 -0.0126 + 0.0016 0.0135 -0.0391 0.0140 0.0063 + 0.0070 + 433. (0.00035) RY*( 4) C 15 s( 4.64%)p 5.71( 26.52%)d14.28( 66.28%) + f 0.55( 2.56%) + 0.0000 -0.0017 0.2094 -0.0502 0.0033 + 0.0057 -0.0911 0.0476 0.0390 -0.4915 + 0.0837 0.0057 -0.0639 0.0177 -0.5248 + 0.5871 -0.0596 0.0765 -0.0038 0.0185 + -0.1066 0.1439 -0.0169 0.0246 0.0327 + 0.0191 0.0906 -0.0012 -0.0113 -0.0522 + -0.1146 + 434. (0.00035) RY*( 5) C 15 s( 69.55%)p 0.05( 3.15%)d 0.38( 26.68%) + f 0.01( 0.62%) + 0.0000 -0.0068 0.8118 -0.1906 0.0133 + -0.0071 0.0230 0.1131 -0.0091 0.1245 + -0.0446 -0.0008 0.0230 -0.0032 0.0035 + -0.0388 0.0222 -0.0169 -0.0277 0.0636 + 0.3700 -0.3347 -0.0637 0.0817 -0.0075 + 0.0085 -0.0268 -0.0066 -0.0175 0.0705 + -0.0032 + 435. (0.00018) RY*( 6) C 15 s( 0.62%)p 0.33( 0.20%)d99.99( 99.07%) + f 0.16( 0.10%) + -0.0000 -0.0004 -0.0556 0.0558 0.0065 + 0.0009 0.0147 -0.0112 -0.0014 -0.0060 + 0.0048 0.0084 0.0383 -0.0103 -0.0383 + -0.0622 0.0796 0.1535 0.3419 0.8767 + 0.0808 0.1041 0.0690 0.2187 0.0001 + -0.0230 0.0025 -0.0068 -0.0201 0.0029 + 0.0034 + 436. (0.00008) RY*( 7) C 15 s( 14.02%)p 1.50( 21.10%)d 4.38( 61.50%) + f 0.24( 3.38%) + 437. (0.00002) RY*( 8) C 15 s( 81.30%)p 0.08( 6.54%)d 0.07( 5.86%) + f 0.08( 6.29%) + 438. (0.00003) RY*( 9) C 15 s( 2.14%)p 1.94( 4.14%)d41.17( 87.97%) + f 2.69( 5.75%) + 439. (0.00003) RY*(10) C 15 s( 0.16%)p 9.78( 1.54%)d99.99( 96.55%) + f11.10( 1.75%) + 440. (0.00000) RY*(11) C 15 s( 0.24%)p99.99( 92.76%)d29.46( 7.00%) + f 0.01( 0.00%) + 441. (0.00000) RY*(12) C 15 s( 0.01%)p 1.00( 17.31%)d 4.78( 82.67%) + f 0.00( 0.01%) + 442. (0.00000) RY*(13) C 15 s( 0.02%)p99.99( 1.57%)d99.99( 98.40%) + f 1.05( 0.02%) + 443. (0.00000) RY*(14) C 15 s( 0.24%)p 2.82( 0.68%)d99.99( 98.93%) + f 0.59( 0.14%) + 444. (0.00000) RY*(15) C 15 s( 11.07%)p 7.02( 77.69%)d 0.98( 10.84%) + f 0.04( 0.39%) + 445. (0.00000) RY*(16) C 15 s( 0.02%)p99.99( 99.86%)d 5.33( 0.12%) + f 0.19( 0.00%) + 446. (0.00000) RY*(17) C 15 s( 98.97%)p 0.00( 0.20%)d 0.01( 0.78%) + f 0.00( 0.06%) + 447. (0.00000) RY*(18) C 15 s( 2.09%)p 2.03( 4.23%)d44.74( 93.48%) + f 0.10( 0.20%) + 448. (0.00000) RY*(19) C 15 s( 2.86%)p 0.06( 0.18%)d33.82( 96.59%) + f 0.13( 0.37%) + 449. (0.00000) RY*(20) C 15 s( 0.01%)p 1.00( 0.06%)d 3.38( 0.20%) + f99.99( 99.73%) + 450. (0.00000) RY*(21) C 15 s( 1.97%)p 0.13( 0.25%)d 0.74( 1.46%) + f48.94( 96.33%) + 451. (0.00000) RY*(22) C 15 s( 0.11%)p 1.73( 0.19%)d15.87( 1.73%) + f99.99( 97.97%) + 452. (0.00000) RY*(23) C 15 s( 0.05%)p 2.58( 0.13%)d 2.70( 0.14%) + f99.99( 99.68%) + 453. (0.00000) RY*(24) C 15 s( 0.27%)p 0.11( 0.03%)d 1.42( 0.38%) + f99.99( 99.31%) + 454. (0.00000) RY*(25) C 15 s( 5.34%)p 0.23( 1.23%)d 0.85( 4.55%) + f16.65( 88.88%) + 455. (0.00000) RY*(26) C 15 s( 0.59%)p 0.54( 0.32%)d 6.05( 3.56%) + f99.99( 95.54%) + 456. (0.00258) RY*( 1) C 16 s( 1.81%)p46.56( 84.17%)d 7.70( 13.92%) + f 0.06( 0.11%) + -0.0000 0.0060 0.1294 0.0358 0.0046 + 0.0069 0.2275 0.0024 -0.0234 -0.8782 + -0.0717 -0.0029 -0.1128 -0.0113 -0.0603 + -0.1396 -0.0060 -0.0304 -0.0352 0.0473 + 0.1128 -0.3032 0.0674 -0.0490 -0.0086 + -0.0087 -0.0215 -0.0057 0.0053 -0.0184 + -0.0100 + 457. (0.00101) RY*( 2) C 16 s( 0.37%)p99.99( 92.42%)d18.49( 6.91%) + f 0.77( 0.29%) + 0.0000 -0.0030 0.0269 0.0547 0.0039 + -0.0334 0.8999 0.2507 -0.0111 0.1971 + 0.0564 -0.0035 0.0910 0.0081 0.1637 + -0.1579 0.0360 -0.0157 0.0239 -0.0149 + -0.0725 0.0612 -0.0729 0.0273 0.0030 + -0.0275 0.0215 0.0124 -0.0023 0.0346 + 0.0173 + 458. (0.00056) RY*( 3) C 16 s( 0.03%)p99.99( 76.78%)d99.99( 22.79%) + f11.83( 0.39%) + 0.0000 -0.0004 0.0182 0.0006 0.0005 + -0.0004 -0.0598 0.0014 -0.0018 -0.1232 + 0.0208 0.0170 0.8496 -0.1627 -0.0324 + 0.0276 0.2129 -0.0732 -0.3751 0.1543 + -0.0618 0.0257 -0.0730 0.0329 0.0051 + -0.0175 0.0006 -0.0365 -0.0459 -0.0107 + 0.0061 + 459. (0.00039) RY*( 4) C 16 s( 63.14%)p 0.06( 3.76%)d 0.52( 32.70%) + f 0.01( 0.40%) + 0.0000 -0.0061 0.7795 -0.1540 0.0059 + -0.0167 0.1080 -0.0480 0.0040 0.0793 + -0.1296 -0.0008 -0.0145 -0.0002 -0.3706 + 0.3926 -0.0377 0.0300 0.0311 -0.0107 + -0.0585 0.0229 -0.1403 0.0923 -0.0096 + -0.0478 -0.0061 -0.0002 0.0166 -0.0367 + 0.0026 + 460. (0.00026) RY*( 5) C 16 s( 4.60%)p 2.81( 12.92%)d17.46( 80.36%) + f 0.46( 2.12%) + 0.0000 -0.0093 0.2115 -0.0172 0.0302 + 0.0263 -0.1515 0.0404 0.0051 -0.2698 + 0.1672 0.0018 -0.0555 0.0025 0.1218 + -0.3475 0.0179 -0.0404 0.1019 -0.1183 + -0.4967 0.5968 -0.1763 0.0873 0.0300 + 0.0475 0.0728 0.0313 -0.0124 0.0083 + 0.1074 + 461. (0.00015) RY*( 6) C 16 s( 0.21%)p 0.64( 0.13%)d99.99( 98.97%) + f 3.25( 0.68%) + 0.0000 -0.0006 0.0399 0.0224 -0.0034 + 0.0011 -0.0241 0.0159 0.0032 0.0018 + -0.0150 -0.0068 0.0046 -0.0143 -0.0411 + -0.1290 0.4726 0.8005 0.1984 0.2211 + 0.0294 -0.0080 0.0619 0.1196 -0.0377 + 0.0334 0.0074 0.0464 0.0401 0.0179 + -0.0120 + 462. (0.00008) RY*( 7) C 16 s( 22.79%)p 0.81( 18.52%)d 2.30( 52.40%) + f 0.28( 6.29%) + 463. (0.00004) RY*( 8) C 16 s( 4.79%)p 1.84( 8.80%)d17.08( 81.78%) + f 0.97( 4.63%) + 464. (0.00002) RY*( 9) C 16 s( 59.09%)p 0.03( 2.01%)d 0.45( 26.86%) + f 0.20( 12.04%) + 465. (0.00002) RY*(10) C 16 s( 0.37%)p99.99( 72.70%)d64.57( 24.14%) + f 7.47( 2.79%) + 466. (0.00002) RY*(11) C 16 s( 8.02%)p 0.69( 5.53%)d10.55( 84.58%) + f 0.23( 1.87%) + 467. (0.00000) RY*(12) C 16 s( 5.82%)p 0.92( 5.34%)d15.05( 87.64%) + f 0.21( 1.20%) + 468. (0.00000) RY*(13) C 16 s( 98.03%)p 0.00( 0.23%)d 0.01( 1.37%) + f 0.00( 0.36%) + 469. (0.00000) RY*(14) C 16 s( 1.05%)p13.09( 13.73%)d80.94( 84.91%) + f 0.29( 0.31%) + 470. (0.00000) RY*(15) C 16 s( 0.15%)p12.88( 1.96%)d99.99( 97.71%) + f 1.11( 0.17%) + 471. (0.00000) RY*(16) C 16 s( 0.20%)p99.99( 97.88%)d 9.53( 1.91%) + f 0.05( 0.01%) + 472. (0.00000) RY*(17) C 16 s( 4.25%)p18.82( 80.07%)d 3.25( 13.82%) + f 0.44( 1.86%) + 473. (0.00001) RY*(18) C 16 s( 3.37%)p 5.33( 17.94%)d22.36( 75.28%) + f 1.01( 3.41%) + 474. (0.00000) RY*(19) C 16 s( 5.62%)p 0.05( 0.30%)d16.71( 93.98%) + f 0.02( 0.10%) + 475. (0.00000) RY*(20) C 16 s( 0.05%)p 1.37( 0.07%)d 8.58( 0.44%) + f99.99( 99.44%) + 476. (0.00000) RY*(21) C 16 s( 0.16%)p13.72( 2.26%)d12.44( 2.05%) + f99.99( 95.52%) + 477. (0.00000) RY*(22) C 16 s( 0.60%)p 0.13( 0.08%)d 3.93( 2.37%) + f99.99( 96.94%) + 478. (0.00000) RY*(23) C 16 s( 0.34%)p 0.24( 0.08%)d 1.92( 0.66%) + f99.99( 98.92%) + 479. (0.00000) RY*(24) C 16 s( 0.08%)p 3.96( 0.32%)d 5.55( 0.45%) + f99.99( 99.15%) + 480. (0.00000) RY*(25) C 16 s( 10.08%)p 0.10( 0.98%)d 0.53( 5.36%) + f 8.30( 83.58%) + 481. (0.00000) RY*(26) C 16 s( 5.01%)p 0.28( 1.39%)d 1.25( 6.26%) + f17.43( 87.34%) + 482. (0.00248) RY*( 1) C 17 s( 2.54%)p33.58( 85.17%)d 4.81( 12.20%) + f 0.04( 0.09%) + 0.0000 0.0054 0.1591 0.0049 0.0007 + -0.0152 -0.6197 -0.0553 -0.0079 -0.6679 + -0.0824 0.0001 -0.1047 -0.0240 -0.0804 + 0.3144 -0.0234 0.0538 0.0022 0.0128 + -0.1009 0.0352 0.0365 -0.0187 0.0035 + -0.0197 0.0094 0.0064 0.0039 0.0097 + 0.0168 + 483. (0.00089) RY*( 2) C 17 s( 3.66%)p21.69( 79.33%)d 4.47( 16.36%) + f 0.18( 0.65%) + -0.0000 -0.0031 0.1911 0.0002 -0.0070 + 0.0199 -0.6209 -0.1103 -0.0159 0.6181 + 0.0946 -0.0031 0.0627 0.0117 0.1472 + -0.0730 0.0131 -0.0114 0.0300 -0.0258 + -0.2971 0.1705 0.1300 -0.0218 -0.0098 + -0.0507 -0.0179 0.0047 0.0042 0.0581 + -0.0080 + 484. (0.00061) RY*( 3) C 17 s( 0.23%)p99.99( 79.75%)d84.80( 19.34%) + f 2.98( 0.68%) + 0.0000 0.0001 -0.0287 0.0381 0.0024 + -0.0035 0.0970 -0.0407 0.0076 0.0926 + -0.0558 -0.0184 -0.8586 0.1929 -0.0645 + 0.0669 0.1584 -0.1316 0.3343 -0.0272 + -0.1076 0.1141 0.0720 -0.0065 -0.0129 + -0.0288 0.0163 0.0419 -0.0571 -0.0166 + 0.0158 + 485. (0.00044) RY*( 4) C 17 s( 54.53%)p 0.23( 12.81%)d 0.57( 31.09%) + f 0.03( 1.57%) + -0.0000 0.0033 0.7147 -0.1860 0.0000 + -0.0002 0.2670 0.0284 0.0017 -0.2311 + 0.0160 0.0014 -0.0303 -0.0372 0.4008 + -0.2964 0.0359 -0.0109 0.0130 -0.0550 + -0.1622 0.1402 0.1046 0.0314 -0.0021 + -0.0591 -0.0234 -0.0097 0.0041 0.0681 + -0.0829 + 486. (0.00034) RY*( 5) C 17 s( 4.28%)p 3.84( 16.41%)d18.06( 77.22%) + f 0.49( 2.09%) + 0.0000 0.0066 -0.1066 0.1767 -0.0124 + -0.0209 0.3118 -0.1542 0.0222 -0.0722 + -0.0028 0.0013 0.1919 0.0112 -0.2270 + 0.2036 -0.1376 0.0386 -0.0472 0.0073 + -0.5344 0.5891 0.1380 -0.0695 0.0017 + -0.0667 0.0245 0.0304 0.0485 0.0244 + 0.1096 + 487. (0.00021) RY*( 6) C 17 s( 0.91%)p15.29( 13.89%)d92.23( 83.77%) + f 1.57( 1.42%) + -0.0000 0.0016 0.0855 0.0420 -0.0007 + 0.0036 0.0436 0.0151 0.0006 0.0720 + 0.0644 0.0122 -0.1288 -0.3327 -0.2048 + 0.0478 0.4328 0.5472 -0.2432 -0.4905 + -0.0046 -0.0188 0.0109 -0.0809 -0.0662 + -0.0379 0.0075 -0.0637 -0.0608 -0.0082 + 0.0234 + 488. (0.00013) RY*( 7) C 17 s( 23.56%)p 0.22( 5.16%)d 2.90( 68.28%) + f 0.13( 3.00%) + -0.0000 0.0089 0.4737 -0.1000 -0.0338 + 0.0247 0.0721 0.0016 0.0013 0.1916 + 0.0699 0.0003 0.0107 0.0640 -0.5053 + 0.2944 -0.1645 -0.0694 -0.0578 0.1369 + 0.4290 0.0600 0.3039 -0.0827 -0.0297 + -0.0634 -0.1517 -0.0085 0.0317 -0.0051 + 0.0319 + 489. (0.00008) RY*( 8) C 17 s( 21.08%)p 0.78( 16.45%)d 2.77( 58.44%) + f 0.19( 4.02%) + 490. (0.00004) RY*( 9) C 17 s( 1.93%)p 7.64( 14.74%)d41.75( 80.57%) + f 1.43( 2.76%) + 491. (0.00003) RY*(10) C 17 s( 8.10%)p 3.43( 27.74%)d 7.12( 57.65%) + f 0.80( 6.51%) + 492. (0.00001) RY*(11) C 17 s( 24.58%)p 0.23( 5.54%)d 2.84( 69.76%) + f 0.01( 0.12%) + 493. (0.00001) RY*(12) C 17 s( 3.00%)p26.56( 79.59%)d 5.09( 15.25%) + f 0.72( 2.16%) + 494. (0.00002) RY*(13) C 17 s( 39.05%)p 0.25( 9.86%)d 1.14( 44.60%) + f 0.17( 6.49%) + 495. (0.00000) RY*(14) C 17 s( 1.19%)p 7.94( 9.49%)d74.71( 89.27%) + f 0.05( 0.05%) + 496. (0.00000) RY*(15) C 17 s( 0.43%)p 9.63( 4.10%)d99.99( 95.43%) + f 0.10( 0.04%) + 497. (0.00000) RY*(16) C 17 s( 98.50%)p 0.00( 0.09%)d 0.01( 1.33%) + f 0.00( 0.08%) + 498. (0.00000) RY*(17) C 17 s( 2.69%)p25.89( 69.63%)d10.17( 27.35%) + f 0.12( 0.33%) + 499. (0.00001) RY*(18) C 17 s( 1.82%)p35.40( 64.44%)d18.16( 33.05%) + f 0.38( 0.70%) + 500. (0.00000) RY*(19) C 17 s( 0.92%)p 0.40( 0.37%)d99.99( 98.68%) + f 0.03( 0.03%) + 501. (0.00000) RY*(20) C 17 s( 0.01%)p99.99( 1.47%)d28.30( 0.38%) + f99.99( 98.13%) + 502. (0.00000) RY*(21) C 17 s( 2.05%)p 0.23( 0.48%)d 1.28( 2.63%) + f46.26( 94.84%) + 503. (0.00000) RY*(22) C 17 s( 0.66%)p 1.40( 0.93%)d 7.64( 5.06%) + f99.99( 93.35%) + 504. (0.00000) RY*(23) C 17 s( 0.09%)p18.71( 1.69%)d10.90( 0.98%) + f99.99( 97.23%) + 505. (0.00000) RY*(24) C 17 s( 0.16%)p 2.98( 0.48%)d 6.78( 1.09%) + f99.99( 98.27%) + 506. (0.00000) RY*(25) C 17 s( 3.45%)p 0.12( 0.40%)d 0.79( 2.72%) + f27.06( 93.43%) + 507. (0.00001) RY*(26) C 17 s( 0.68%)p 0.54( 0.37%)d10.44( 7.08%) + f99.99( 91.87%) + 508. (0.00231) RY*( 1) C 18 s( 2.00%)p41.83( 83.55%)d 7.02( 14.03%) + f 0.21( 0.43%) + -0.0000 0.0033 0.1399 0.0194 0.0014 + 0.0161 0.6392 0.0604 0.0120 0.5571 + 0.0669 -0.0060 -0.3249 -0.0490 -0.0594 + 0.2878 0.0572 -0.1676 0.0302 -0.0288 + -0.1122 0.0384 0.0809 -0.0140 -0.0147 + 0.0428 0.0023 0.0104 0.0164 -0.0417 + -0.0088 + 509. (0.00096) RY*( 2) C 18 s( 4.01%)p20.90( 83.78%)d 2.99( 11.98%) + f 0.06( 0.24%) + -0.0000 -0.0057 0.1978 0.0302 -0.0009 + -0.0235 0.5905 0.1708 0.0095 -0.5961 + -0.0838 -0.0038 0.3097 0.0307 0.0184 + -0.0402 -0.0070 0.0192 -0.0897 0.0835 + -0.2528 0.1683 0.0900 -0.0454 -0.0045 + 0.0187 0.0081 0.0219 0.0002 -0.0323 + -0.0204 + 510. (0.00063) RY*( 3) C 18 s( 0.44%)p99.99( 76.79%)d50.06( 22.21%) + f 1.24( 0.55%) + -0.0000 -0.0015 0.0474 -0.0468 -0.0002 + -0.0068 0.1311 -0.0472 0.0113 0.3744 + -0.1059 0.0087 0.7573 -0.1527 0.1001 + -0.1280 0.0923 -0.1115 0.2413 -0.0449 + 0.0629 -0.1583 -0.2903 0.0349 0.0026 + -0.0538 -0.0090 -0.0480 0.0063 -0.0126 + -0.0011 + 511. (0.00038) RY*( 4) C 18 s( 0.99%)p24.45( 24.24%)d73.30( 72.66%) + f 2.13( 2.11%) + 0.0000 0.0064 0.0867 0.0463 -0.0148 + 0.0237 -0.3739 0.1259 -0.0216 0.2238 + 0.0385 0.0118 0.1605 -0.0906 -0.0160 + 0.0396 0.1728 -0.1434 -0.0867 0.2017 + -0.5654 0.5333 0.0965 -0.1125 0.0233 + 0.0604 0.0070 0.0695 0.0644 -0.0761 + -0.0460 + 512. (0.00031) RY*( 5) C 18 s( 74.70%)p 0.06( 4.48%)d 0.28( 20.72%) + f 0.00( 0.10%) + -0.0000 -0.0037 0.8452 -0.1805 0.0092 + -0.0109 -0.1061 -0.0106 0.0015 0.0930 + 0.0467 0.0005 -0.1284 -0.0774 0.2251 + -0.2737 -0.1754 0.1440 -0.1079 0.0889 + 0.0820 -0.0358 -0.0450 0.0235 0.0088 + 0.0076 0.0045 -0.0166 -0.0089 -0.0091 + 0.0201 + 513. (0.00014) RY*( 6) C 18 s( 11.87%)p 0.76( 8.96%)d 6.56( 77.78%) + f 0.12( 1.39%) + -0.0000 0.0037 0.3383 0.0631 -0.0149 + -0.0195 -0.1542 0.1380 -0.0022 -0.1561 + -0.0589 0.0045 0.0622 -0.1211 -0.6523 + 0.3119 0.0098 -0.2458 0.2805 0.0621 + 0.3058 0.0405 -0.0113 -0.1291 -0.0762 + 0.0376 0.0003 -0.0558 0.0464 0.0243 + -0.0287 + 514. (0.00011) RY*( 7) C 18 s( 2.04%)p 7.79( 15.88%)d39.27( 80.03%) + f 1.01( 2.05%) + -0.0000 0.0003 0.1422 -0.0084 -0.0091 + -0.0059 -0.0246 0.0781 -0.0003 0.0713 + 0.1585 0.0031 0.2072 0.2808 0.0258 + 0.2570 0.4989 0.4224 -0.1348 -0.2627 + 0.2920 0.2144 0.2089 0.2103 -0.0546 + -0.0232 0.0873 0.0669 0.0294 0.0387 + 0.0503 + 515. (0.00008) RY*( 8) C 18 s( 13.12%)p 1.03( 13.53%)d 5.52( 72.43%) + f 0.07( 0.92%) + 516. (0.00004) RY*( 9) C 18 s( 29.18%)p 0.54( 15.72%)d 1.49( 43.50%) + f 0.40( 11.60%) + 517. (0.00002) RY*(10) C 18 s( 20.89%)p 1.33( 27.79%)d 2.30( 48.02%) + f 0.16( 3.30%) + 518. (0.00002) RY*(11) C 18 s( 15.76%)p 0.31( 4.92%)d 4.93( 77.70%) + f 0.10( 1.62%) + 519. (0.00002) RY*(12) C 18 s( 7.97%)p 3.05( 24.29%)d 6.44( 51.36%) + f 2.05( 16.38%) + 520. (0.00000) RY*(13) C 18 s( 1.45%)p50.21( 73.00%)d16.48( 23.96%) + f 1.09( 1.59%) + 521. (0.00001) RY*(14) C 18 s( 8.57%)p 1.49( 12.75%)d 8.70( 74.60%) + f 0.47( 4.07%) + 522. (0.00000) RY*(15) C 18 s( 3.52%)p 1.43( 5.02%)d25.47( 89.69%) + f 0.50( 1.78%) + 523. (0.00000) RY*(16) C 18 s( 92.58%)p 0.03( 3.02%)d 0.04( 3.50%) + f 0.01( 0.91%) + 524. (0.00000) RY*(17) C 18 s( 1.02%)p76.45( 77.89%)d20.16( 20.54%) + f 0.54( 0.55%) + 525. (0.00001) RY*(18) C 18 s( 3.12%)p 7.09( 22.13%)d22.47( 70.17%) + f 1.46( 4.57%) + 526. (0.00000) RY*(19) C 18 s( 0.93%)p 2.17( 2.03%)d99.99( 96.63%) + f 0.44( 0.41%) + 527. (0.00000) RY*(20) C 18 s( 0.51%)p 3.80( 1.95%)d11.01( 5.63%) + f99.99( 91.91%) + 528. (0.00000) RY*(21) C 18 s( 0.29%)p13.87( 4.05%)d12.32( 3.60%) + f99.99( 92.05%) + 529. (0.00000) RY*(22) C 18 s( 0.20%)p 3.53( 0.69%)d 4.05( 0.79%) + f99.99( 98.32%) + 530. (0.00000) RY*(23) C 18 s( 1.79%)p 0.41( 0.73%)d 0.98( 1.75%) + f53.56( 95.73%) + 531. (0.00000) RY*(24) C 18 s( 0.21%)p 1.12( 0.24%)d16.34( 3.45%) + f99.99( 96.11%) + 532. (0.00000) RY*(25) C 18 s( 1.15%)p 6.84( 7.87%)d 7.31( 8.41%) + f71.77( 82.57%) + 533. (0.00000) RY*(26) C 18 s( 1.75%)p 2.92( 5.12%)d 2.54( 4.45%) + f50.64( 88.68%) + 534. (0.00243) RY*( 1) C 19 s( 0.30%)p99.99( 86.45%)d43.58( 12.92%) + f 1.13( 0.34%) + -0.0000 0.0025 0.0496 0.0215 -0.0054 + -0.0120 -0.3768 -0.0364 0.0187 0.7536 + 0.0832 -0.0080 -0.3802 -0.0355 0.0966 + -0.2215 -0.0468 0.1283 0.0566 -0.1100 + -0.0502 -0.1688 0.0760 -0.0018 -0.0228 + -0.0282 0.0170 0.0035 -0.0228 0.0031 + -0.0347 + 535. (0.00099) RY*( 2) C 19 s( 1.90%)p47.52( 90.30%)d 4.01( 7.62%) + f 0.09( 0.18%) + -0.0000 -0.0104 0.1373 0.0026 -0.0064 + 0.0295 -0.8409 -0.1984 0.0029 -0.3044 + -0.0138 -0.0032 0.2478 0.0383 0.0866 + -0.0119 -0.0498 -0.0184 -0.0873 0.0512 + -0.2004 0.1149 0.0451 -0.0103 -0.0085 + 0.0128 0.0129 0.0212 -0.0071 -0.0220 + -0.0198 + 536. (0.00054) RY*( 3) C 19 s( 0.00%)p 1.00( 78.49%)d 0.27( 20.84%) + f 0.01( 0.66%) + 0.0000 -0.0002 0.0049 0.0006 0.0005 + -0.0022 -0.0480 0.0073 -0.0067 -0.4043 + 0.1160 -0.0138 -0.7490 0.2108 -0.0551 + -0.1261 -0.0524 -0.1931 -0.2264 0.0573 + 0.1111 -0.0088 0.2862 -0.0253 -0.0244 + -0.0056 0.0576 0.0402 -0.0030 0.0047 + 0.0319 + 537. (0.00039) RY*( 4) C 19 s( 32.61%)p 0.39( 12.61%)d 1.63( 53.27%) + f 0.05( 1.51%) + 0.0000 0.0007 0.5701 0.0329 -0.0025 + -0.0149 0.2925 -0.1090 -0.0126 -0.0448 + 0.1181 0.0086 0.0076 -0.1102 0.3548 + -0.3721 -0.1563 0.2444 -0.0889 0.1800 + -0.2109 0.2998 0.0517 -0.0833 0.0112 + -0.0706 0.0065 0.0201 -0.0758 -0.0125 + -0.0606 + 538. (0.00029) RY*( 5) C 19 s( 52.16%)p 0.07( 3.57%)d 0.83( 43.48%) + f 0.02( 0.79%) + -0.0000 -0.0097 0.6903 -0.2118 0.0158 + 0.0213 -0.0463 0.0221 -0.0004 0.1476 + 0.0304 -0.0012 -0.0969 -0.0236 -0.3569 + 0.4031 0.1736 -0.1706 -0.1403 0.0820 + 0.1189 0.0048 -0.1965 0.0802 0.0117 + 0.0449 -0.0227 -0.0154 0.0538 0.0022 + 0.0455 + 539. (0.00022) RY*( 6) C 19 s( 0.16%)p67.60( 10.94%)d99.99( 86.31%) + f15.95( 2.58%) + -0.0000 -0.0004 -0.0183 0.0358 0.0025 + 0.0010 -0.0567 -0.0031 0.0007 -0.0920 + -0.1538 0.0040 -0.1234 -0.2426 0.4132 + 0.1473 0.6921 0.2375 -0.1230 0.1356 + 0.1582 -0.1717 0.0171 -0.2167 0.0221 + -0.0885 -0.0738 0.0048 0.0637 -0.0893 + -0.0037 + 540. (0.00014) RY*( 7) C 19 s( 6.52%)p 1.01( 6.61%)d13.21( 86.16%) + f 0.11( 0.71%) + -0.0000 0.0018 0.2462 0.0660 -0.0155 + 0.0223 -0.0706 -0.1266 -0.0136 -0.1711 + -0.0060 0.0048 0.1038 0.0655 0.1121 + -0.2456 -0.1809 0.0972 0.2746 -0.1278 + 0.7174 -0.3459 -0.1181 0.0809 -0.0124 + 0.0513 -0.0142 -0.0238 -0.0162 -0.0508 + 0.0264 + 541. (0.00004) RY*( 8) C 19 s( 62.00%)p 0.11( 6.78%)d 0.45( 27.84%) + f 0.05( 3.39%) + 542. (0.00004) RY*( 9) C 19 s( 1.60%)p 8.64( 13.80%)d50.80( 81.12%) + f 2.18( 3.49%) + 543. (0.00002) RY*(10) C 19 s( 19.56%)p 1.02( 19.99%)d 2.84( 55.64%) + f 0.25( 4.81%) + 544. (0.00001) RY*(11) C 19 s( 4.25%)p15.36( 65.22%)d 4.21( 17.87%) + f 2.98( 12.67%) + 545. (0.00000) RY*(12) C 19 s( 97.34%)p 0.03( 2.45%)d 0.00( 0.03%) + f 0.00( 0.18%) + 546. (0.00001) RY*(13) C 19 s( 1.43%)p 1.10( 1.57%)d67.83( 96.89%) + f 0.08( 0.12%) + 547. (0.00000) RY*(14) C 19 s( 2.19%)p36.70( 80.35%)d 7.87( 17.22%) + f 0.11( 0.24%) + 548. (0.00000) RY*(15) C 19 s( 2.11%)p 1.06( 2.23%)d45.24( 95.57%) + f 0.04( 0.08%) + 549. (0.00001) RY*(16) C 19 s( 0.69%)p99.99( 93.38%)d 8.56( 5.87%) + f 0.10( 0.07%) + 550. (0.00001) RY*(17) C 19 s( 6.92%)p 0.55( 3.80%)d12.90( 89.24%) + f 0.01( 0.04%) + 551. (0.00001) RY*(18) C 19 s( 3.80%)p 1.84( 7.00%)d23.48( 89.18%) + f 0.01( 0.02%) + 552. (0.00000) RY*(19) C 19 s( 0.32%)p 2.14( 0.69%)d99.99( 98.93%) + f 0.21( 0.07%) + 553. (0.00000) RY*(20) C 19 s( 1.01%)p 1.95( 1.98%)d 1.48( 1.50%) + f94.15( 95.51%) + 554. (0.00000) RY*(21) C 19 s( 0.70%)p 3.88( 2.73%)d 3.77( 2.65%) + f99.99( 93.92%) + 555. (0.00000) RY*(22) C 19 s( 0.22%)p 2.41( 0.54%)d 8.03( 1.80%) + f99.99( 97.44%) + 556. (0.00000) RY*(23) C 19 s( 0.21%)p 6.43( 1.36%)d 7.16( 1.51%) + f99.99( 96.92%) + 557. (0.00000) RY*(24) C 19 s( 0.13%)p16.67( 2.18%)d17.20( 2.25%) + f99.99( 95.45%) + 558. (0.00001) RY*(25) C 19 s( 1.73%)p 0.28( 0.48%)d 0.75( 1.30%) + f55.86( 96.49%) + 559. (0.00000) RY*(26) C 19 s( 0.21%)p23.95( 4.91%)d12.78( 2.62%) + f99.99( 92.26%) + 560. (0.00050) RY*( 1) H 20 s( 99.72%)p 0.00( 0.28%) + 0.0019 0.9969 0.0585 -0.0017 -0.0153 + 0.0505 + 561. (0.00010) RY*( 2) H 20 s( 85.51%)p 0.17( 14.49%) + -0.0002 -0.0670 0.9223 0.1943 0.1317 + 0.2997 + 562. (0.00006) RY*( 3) H 20 s( 3.69%)p26.11( 96.31%) + 563. (0.00005) RY*( 4) H 20 s( 11.06%)p 8.04( 88.94%) + 564. (0.00001) RY*( 5) H 20 s( 0.05%)p99.99( 99.95%) + 565. (0.00020) RY*( 1) H 21 s( 97.61%)p 0.02( 2.39%) + -0.0013 0.9852 0.0737 -0.0987 -0.1170 + -0.0224 + 566. (0.00009) RY*( 2) H 21 s( 98.77%)p 0.01( 1.23%) + 567. (0.00006) RY*( 3) H 21 s( 0.12%)p99.99( 99.88%) + 568. (0.00004) RY*( 4) H 21 s( 1.31%)p75.40( 98.69%) + 569. (0.00001) RY*( 5) H 21 s( 2.24%)p43.61( 97.76%) + 570. (0.00018) RY*( 1) H 22 s( 98.63%)p 0.01( 1.37%) + -0.0028 0.9931 -0.0050 -0.1065 -0.0481 + 0.0022 + 571. (0.00009) RY*( 2) H 22 s( 99.96%)p 0.00( 0.04%) + 572. (0.00004) RY*( 3) H 22 s( 0.01%)p 1.00( 99.99%) + 573. (0.00004) RY*( 4) H 22 s( 0.01%)p99.99( 99.99%) + 574. (0.00001) RY*( 5) H 22 s( 1.44%)p68.47( 98.56%) + 575. (0.00016) RY*( 1) H 23 s( 98.24%)p 0.02( 1.76%) + 0.0019 0.9911 0.0080 0.1297 -0.0227 + -0.0177 + 576. (0.00010) RY*( 2) H 23 s( 99.46%)p 0.01( 0.54%) + 577. (0.00006) RY*( 3) H 23 s( 0.07%)p99.99( 99.93%) + 578. (0.00004) RY*( 4) H 23 s( 0.29%)p99.99( 99.71%) + 579. (0.00001) RY*( 5) H 23 s( 2.01%)p48.87( 97.99%) + 580. (0.00022) RY*( 1) H 24 s( 97.80%)p 0.02( 2.20%) + 0.0014 0.9888 -0.0153 0.0892 -0.0825 + -0.0849 + 581. (0.00009) RY*( 2) H 24 s( 94.85%)p 0.05( 5.15%) + 582. (0.00006) RY*( 3) H 24 s( 1.31%)p75.14( 98.69%) + 583. (0.00006) RY*( 4) H 24 s( 2.71%)p35.86( 97.29%) + 584. (0.00001) RY*( 5) H 24 s( 3.37%)p28.64( 96.63%) + 585. (0.00048) RY*( 1) H 25 s( 99.58%)p 0.00( 0.42%) + -0.0021 0.9964 -0.0552 0.0293 -0.0017 + 0.0575 + 586. (0.00009) RY*( 2) H 25 s( 85.76%)p 0.17( 14.24%) + 587. (0.00006) RY*( 3) H 25 s( 0.23%)p99.99( 99.77%) + 588. (0.00005) RY*( 4) H 25 s( 13.73%)p 6.28( 86.27%) + 589. (0.00001) RY*( 5) H 25 s( 0.73%)p99.99( 99.27%) + 590. (0.00044) RY*( 1) H 26 s( 99.90%)p 0.00( 0.10%) + 0.0028 0.9994 0.0182 -0.0100 -0.0054 + -0.0288 + 591. (0.00011) RY*( 2) H 26 s( 69.97%)p 0.43( 30.03%) + -0.0015 -0.0261 0.8361 0.2724 -0.1774 + -0.4411 + 592. (0.00006) RY*( 3) H 26 s( 3.75%)p25.65( 96.25%) + 593. (0.00006) RY*( 4) H 26 s( 25.62%)p 2.90( 74.38%) + 594. (0.00000) RY*( 5) H 26 s( 0.78%)p99.99( 99.22%) + 595. (0.00055) RY*( 1) H 27 s( 99.53%)p 0.00( 0.47%) + 0.0021 0.9977 -0.0023 0.0672 -0.0071 + 0.0105 + 596. (0.00010) RY*( 2) H 27 s( 82.13%)p 0.22( 17.87%) + -0.0003 0.0254 0.9059 -0.3146 -0.0986 + -0.2647 + 597. (0.00006) RY*( 3) H 27 s( 11.52%)p 7.68( 88.48%) + 598. (0.00007) RY*( 4) H 27 s( 6.70%)p13.93( 93.30%) + 599. (0.00001) RY*( 5) H 27 s( 0.16%)p99.99( 99.84%) + 600. (0.00018) RY*( 1) H 28 s( 97.12%)p 0.03( 2.88%) + -0.0022 0.9855 0.0081 0.1658 0.0338 + 0.0105 + 601. (0.00009) RY*( 2) H 28 s( 99.35%)p 0.01( 0.65%) + 602. (0.00006) RY*( 3) H 28 s( 0.01%)p 1.00( 99.99%) + 603. (0.00004) RY*( 4) H 28 s( 1.26%)p78.23( 98.74%) + 604. (0.00001) RY*( 5) H 28 s( 2.31%)p42.30( 97.69%) + 605. (0.00019) RY*( 1) H 29 s( 98.40%)p 0.02( 1.60%) + -0.0025 0.9919 0.0002 0.1241 -0.0252 + 0.0030 + 606. (0.00009) RY*( 2) H 29 s( 99.91%)p 0.00( 0.09%) + 607. (0.00006) RY*( 3) H 29 s( 0.00%)p 1.00(100.00%) + 608. (0.00004) RY*( 4) H 29 s( 0.00%)p 1.00(100.00%) + 609. (0.00001) RY*( 5) H 29 s( 1.75%)p56.17( 98.25%) + 610. (0.00018) RY*( 1) H 30 s( 97.07%)p 0.03( 2.93%) + -0.0022 0.9852 0.0085 0.1452 -0.0905 + -0.0062 + 611. (0.00009) RY*( 2) H 30 s( 99.33%)p 0.01( 0.67%) + 612. (0.00006) RY*( 3) H 30 s( 0.00%)p 1.00(100.00%) + 613. (0.00004) RY*( 4) H 30 s( 1.34%)p73.83( 98.66%) + 614. (0.00001) RY*( 5) H 30 s( 2.31%)p42.21( 97.69%) + 615. (0.00047) RY*( 1) H 31 s( 99.68%)p 0.00( 0.32%) + 0.0017 0.9984 -0.0008 0.0425 -0.0218 + 0.0297 + 616. (0.00011) RY*( 2) H 31 s( 78.09%)p 0.28( 21.91%) + -0.0002 0.0079 0.8836 -0.2789 0.2108 + 0.3113 + 617. (0.00006) RY*( 3) H 31 s( 12.80%)p 6.81( 87.20%) + 618. (0.00006) RY*( 4) H 31 s( 9.32%)p 9.72( 90.68%) + 619. (0.00001) RY*( 5) H 31 s( 0.14%)p99.99( 99.86%) + 620. (0.00024) RY*( 1) H 32 s( 99.28%)p 0.01( 0.72%) + -0.0006 0.9964 0.0104 0.0206 -0.0722 + 0.0390 + 621. (0.00010) RY*( 2) H 32 s( 54.42%)p 0.84( 45.58%) + 622. (0.00006) RY*( 3) H 32 s( 0.68%)p99.99( 99.32%) + 623. (0.00006) RY*( 4) H 32 s( 42.06%)p 1.38( 57.94%) + 624. (0.00000) RY*( 5) H 32 s( 3.61%)p26.67( 96.39%) + 625. (0.00019) RY*( 1) H 33 s( 99.59%)p 0.00( 0.41%) + 0.0002 0.9973 0.0361 0.0033 -0.0266 + 0.0583 + 626. (0.00009) RY*( 2) H 33 s( 92.79%)p 0.08( 7.21%) + 627. (0.00005) RY*( 3) H 33 s( 1.16%)p85.18( 98.84%) + 628. (0.00005) RY*( 4) H 33 s( 3.93%)p24.46( 96.07%) + 629. (0.00000) RY*( 5) H 33 s( 2.59%)p37.67( 97.41%) + 630. (0.00765) BD*( 1) C 1 - C 2 + ( 55.40%) 0.7443* C 1 s( 48.29%)p 1.07( 51.60%)d 0.00( 0.08%) + f 0.00( 0.03%) + -0.0000 0.6949 0.0078 0.0007 0.0004 + 0.6806 -0.0175 -0.0042 0.2251 -0.0189 + 0.0022 -0.0375 -0.0010 0.0031 0.0233 + -0.0026 -0.0005 0.0010 -0.0024 -0.0028 + 0.0092 -0.0063 -0.0107 0.0050 0.0005 + -0.0068 -0.0032 -0.0011 0.0004 0.0096 + 0.0107 + ( 44.60%) -0.6679* C 2 s( 33.02%)p 2.03( 66.88%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0001 0.5746 0.0011 0.0008 0.0003 + -0.7110 -0.0129 0.0128 -0.4013 0.0049 + 0.0058 0.0427 -0.0004 -0.0005 0.0185 + 0.0104 0.0000 -0.0013 -0.0048 0.0000 + 0.0192 0.0019 -0.0098 -0.0068 -0.0001 + 0.0053 0.0033 0.0014 -0.0005 -0.0009 + -0.0058 + 631. (0.00752) BD*( 1) C 1 - C 8 + ( 55.47%) 0.7448* C 1 s( 48.11%)p 1.08( 51.78%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0000 0.6936 0.0081 0.0005 0.0003 + -0.7182 0.0237 0.0035 0.0334 -0.0130 + 0.0030 0.0114 0.0034 -0.0035 -0.0140 + -0.0011 0.0010 -0.0000 0.0019 0.0031 + 0.0203 -0.0071 -0.0113 0.0044 0.0003 + 0.0073 -0.0010 0.0003 -0.0000 -0.0139 + -0.0004 + ( 44.53%) -0.6673* C 8 s( 33.45%)p 1.99( 66.45%)d 0.00( 0.10%) + f 0.00( 0.01%) + -0.0001 0.5783 0.0018 0.0009 0.0003 + 0.7959 0.0107 -0.0123 -0.1751 0.0085 + 0.0013 0.0063 -0.0005 0.0001 -0.0056 + -0.0072 0.0005 0.0000 0.0058 -0.0013 + 0.0258 0.0067 -0.0105 -0.0065 -0.0007 + -0.0061 0.0013 -0.0004 -0.0019 0.0051 + -0.0029 + 632. (0.05430) BD*( 2) C 1 - C 8 + ( 78.66%) 0.8869* C 1 s( 0.43%)p99.99( 99.39%)d 0.31( 0.14%) + f 0.10( 0.04%) + -0.0021 -0.0658 -0.0002 -0.0007 -0.0003 + -0.0290 -0.0052 -0.0029 0.4403 0.0027 + -0.0031 0.8938 -0.0175 0.0026 -0.0127 + -0.0001 -0.0257 -0.0025 0.0171 0.0081 + -0.0068 -0.0019 -0.0093 -0.0058 -0.0117 + -0.0012 -0.0029 0.0141 0.0042 -0.0017 + 0.0075 + ( 21.34%) -0.4619* C 8 s( 0.10%)p99.99( 99.87%)d 0.13( 0.01%) + f 0.22( 0.02%) + 0.0003 0.0311 0.0009 0.0007 -0.0001 + 0.0743 -0.0039 -0.0025 0.4720 0.0065 + 0.0024 0.8776 0.0071 0.0082 0.0048 + -0.0021 0.0093 -0.0030 0.0002 -0.0013 + -0.0018 0.0014 -0.0004 -0.0001 -0.0068 + -0.0011 -0.0093 0.0078 -0.0022 0.0015 + 0.0028 + 633. (0.01096) BD*( 1) C 2 - C 3 + ( 47.17%) 0.6868* C 2 s( 34.03%)p 1.94( 65.93%)d 0.00( 0.03%) + f 0.00( 0.00%) + 0.0006 -0.5834 0.0029 -0.0005 0.0002 + -0.0631 -0.0146 -0.0031 -0.7541 -0.0002 + -0.0045 -0.2939 0.0044 -0.0026 0.0015 + -0.0023 -0.0007 -0.0005 -0.0091 -0.0061 + 0.0105 0.0085 0.0046 0.0035 0.0026 + 0.0010 0.0020 0.0030 -0.0011 0.0020 + 0.0029 + ( 52.83%) -0.7269* C 3 s( 33.79%)p 1.95( 66.01%)d 0.01( 0.17%) + f 0.00( 0.02%) + -0.0004 -0.5813 0.0005 0.0010 -0.0000 + 0.1078 0.0167 0.0006 0.7654 0.0148 + -0.0089 0.2492 0.0022 -0.0054 -0.0050 + -0.0010 0.0009 -0.0017 -0.0244 -0.0031 + 0.0272 0.0067 0.0180 0.0009 -0.0072 + -0.0003 -0.0050 -0.0075 0.0006 -0.0044 + -0.0069 + 634. (0.20125) BD*( 2) C 2 - C 3 + ( 37.16%) 0.6096* C 2 s( 0.11%)p99.99( 99.86%)d 0.10( 0.01%) + f 0.21( 0.02%) + -0.0005 0.0325 0.0019 0.0002 -0.0001 + -0.2247 0.0022 0.0027 0.3480 0.0068 + 0.0017 -0.9094 -0.0046 -0.0072 -0.0043 + 0.0010 0.0067 -0.0027 0.0008 -0.0041 + -0.0003 -0.0014 -0.0024 -0.0037 0.0088 + 0.0049 -0.0077 -0.0041 -0.0056 -0.0027 + 0.0002 + ( 62.84%) -0.7927* C 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0001 0.0073 -0.0008 0.0004 -0.0000 + -0.2185 -0.0006 -0.0029 0.3346 -0.0036 + 0.0055 -0.9161 0.0061 -0.0113 0.0052 + 0.0032 0.0005 -0.0041 0.0091 0.0071 + 0.0055 0.0011 0.0092 0.0067 0.0097 + 0.0063 -0.0147 -0.0001 -0.0048 -0.0002 + -0.0019 + 635. (0.01147) BD*( 1) C 2 - C 7 + ( 47.53%) 0.6894* C 2 s( 32.78%)p 2.05( 67.17%)d 0.00( 0.05%) + f 0.00( 0.00%) + -0.0001 -0.5725 0.0039 0.0019 0.0001 + -0.6624 -0.0061 -0.0025 0.3851 -0.0097 + 0.0020 0.2905 -0.0040 0.0012 0.0156 + 0.0060 0.0087 0.0046 -0.0035 -0.0031 + -0.0098 -0.0018 0.0036 0.0035 -0.0035 + 0.0014 -0.0012 0.0017 -0.0024 -0.0015 + 0.0031 + ( 52.47%) -0.7243* C 7 s( 34.19%)p 1.92( 65.62%)d 0.00( 0.17%) + f 0.00( 0.02%) + -0.0003 -0.5847 0.0023 0.0041 0.0000 + 0.6680 0.0230 -0.0101 -0.3615 0.0038 + 0.0068 -0.2802 -0.0034 0.0050 0.0236 + 0.0054 0.0200 0.0030 -0.0160 -0.0007 + -0.0110 -0.0031 0.0173 0.0004 0.0078 + -0.0034 0.0025 -0.0030 0.0072 0.0014 + -0.0072 + 636. (0.00632) BD*( 1) C 3 - C 4 + ( 50.22%) 0.7087* C 3 s( 37.11%)p 1.69( 62.75%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0001 0.6089 0.0175 0.0044 -0.0001 + 0.6984 0.0088 -0.0016 0.3715 0.0293 + 0.0040 -0.0261 0.0085 0.0025 0.0147 + 0.0087 -0.0080 0.0022 -0.0007 -0.0010 + 0.0253 0.0016 -0.0179 -0.0030 -0.0011 + -0.0060 -0.0045 -0.0018 0.0005 -0.0008 + 0.0067 + ( 49.78%) -0.7056* C 4 s( 35.99%)p 1.77( 63.87%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0001 0.5999 0.0052 0.0032 -0.0003 + -0.7201 -0.0315 0.0051 -0.3441 0.0087 + 0.0044 0.0247 0.0107 0.0003 0.0279 + 0.0035 0.0010 -0.0011 0.0032 -0.0019 + 0.0091 0.0067 -0.0191 -0.0024 -0.0009 + 0.0068 0.0031 0.0017 -0.0001 -0.0024 + -0.0072 + 637. (0.00640) BD*( 1) C 3 - H 20 + ( 39.81%) 0.6309* C 3 s( 28.98%)p 2.45( 70.92%)d 0.00( 0.08%) + f 0.00( 0.01%) + -0.0003 0.5383 -0.0093 -0.0039 0.0004 + -0.6714 0.0088 0.0102 0.4018 -0.0026 + -0.0055 0.3111 -0.0021 -0.0050 -0.0177 + -0.0057 -0.0140 -0.0035 0.0083 0.0012 + 0.0104 0.0021 -0.0087 -0.0002 -0.0064 + 0.0035 -0.0011 0.0026 -0.0062 -0.0010 + 0.0042 + ( 60.19%) -0.7758* H 20 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0017 0.0006 0.0142 -0.0086 + -0.0070 + 638. (0.00761) BD*( 1) C 4 - C 5 + ( 49.52%) 0.7037* C 4 s( 35.56%)p 1.81( 64.28%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 -0.5963 -0.0069 0.0001 0.0000 + -0.6568 -0.0318 0.0053 0.3595 -0.0097 + -0.0023 0.2848 0.0032 -0.0018 0.0276 + 0.0023 0.0165 0.0031 -0.0152 0.0009 + -0.0023 -0.0062 0.0097 0.0015 -0.0056 + 0.0041 -0.0007 0.0039 -0.0056 -0.0018 + 0.0051 + ( 50.48%) -0.7105* C 5 s( 35.54%)p 1.81( 64.33%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5961 -0.0070 -0.0009 -0.0000 + 0.6284 0.0045 -0.0050 -0.4062 -0.0339 + 0.0029 -0.2864 -0.0138 0.0023 0.0139 + 0.0088 0.0169 0.0044 -0.0094 -0.0027 + -0.0179 -0.0015 0.0159 0.0010 0.0056 + -0.0028 0.0011 -0.0017 0.0067 -0.0018 + -0.0048 + 639. (0.14772) BD*( 2) C 4 - C 5 + ( 40.43%) 0.6359* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0001 -0.0041 -0.0009 -0.0001 -0.0000 + -0.2016 0.0053 -0.0038 0.3491 -0.0079 + 0.0063 -0.9144 0.0209 -0.0171 0.0019 + 0.0024 0.0015 -0.0021 0.0084 0.0051 + 0.0034 0.0017 0.0066 0.0050 0.0089 + 0.0067 -0.0101 -0.0032 -0.0041 -0.0011 + 0.0007 + ( 59.57%) -0.7718* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + -0.0000 -0.0015 -0.0005 -0.0002 -0.0000 + -0.1990 0.0035 -0.0036 0.3416 -0.0048 + 0.0057 -0.9179 0.0128 -0.0161 -0.0042 + -0.0046 0.0125 0.0091 0.0043 -0.0025 + 0.0043 0.0006 -0.0027 -0.0062 0.0092 + 0.0066 -0.0116 -0.0018 -0.0040 -0.0007 + -0.0003 + 640. (0.00656) BD*( 1) C 4 - H 21 + ( 39.32%) 0.6271* C 4 s( 28.40%)p 2.52( 71.51%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5328 0.0113 0.0033 -0.0002 + -0.0739 0.0023 0.0016 -0.7928 0.0183 + 0.0071 -0.2840 0.0062 0.0027 0.0016 + -0.0031 -0.0055 -0.0001 -0.0082 -0.0047 + 0.0242 0.0052 -0.0032 0.0045 0.0082 + 0.0028 0.0063 0.0066 0.0013 0.0025 + 0.0007 + ( 60.68%) -0.7790* H 21 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0016 -0.0010 0.0014 0.0217 + 0.0080 + 641. (0.00760) BD*( 1) C 5 - C 6 + ( 50.44%) 0.7102* C 5 s( 35.56%)p 1.81( 64.30%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5962 0.0070 0.0016 -0.0000 + -0.0462 0.0243 0.0008 -0.7524 -0.0234 + 0.0054 -0.2709 -0.0138 0.0017 0.0134 + -0.0015 0.0018 0.0005 0.0179 0.0048 + -0.0209 -0.0083 -0.0170 -0.0012 0.0055 + 0.0008 0.0033 0.0069 0.0008 -0.0005 + 0.0057 + ( 49.56%) -0.7040* C 6 s( 35.58%)p 1.81( 64.28%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5964 0.0065 0.0010 0.0001 + 0.0974 0.0270 -0.0008 0.7527 0.0206 + -0.0058 0.2561 0.0017 -0.0020 -0.0062 + 0.0052 -0.0033 0.0027 0.0205 0.0036 + -0.0240 -0.0079 -0.0115 -0.0023 -0.0051 + -0.0013 -0.0042 -0.0054 0.0017 -0.0044 + -0.0046 + 642. (0.00640) BD*( 1) C 5 - H 22 + ( 39.93%) 0.6319* C 5 s( 28.83%)p 2.47( 71.08%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0004 -0.5368 0.0094 0.0022 -0.0003 + -0.7491 0.0157 0.0075 -0.3859 0.0080 + 0.0038 0.0196 -0.0004 -0.0003 -0.0191 + -0.0067 -0.0035 0.0008 0.0079 -0.0003 + -0.0136 -0.0049 0.0042 0.0055 -0.0007 + 0.0098 0.0054 0.0058 -0.0034 -0.0003 + -0.0041 + ( 60.07%) -0.7751* H 22 s( 99.94%)p 0.00( 0.06%) + -0.9997 -0.0000 -0.0009 0.0211 0.0108 + -0.0006 + 643. (0.00638) BD*( 1) C 6 - C 7 + ( 49.74%) 0.7052* C 6 s( 36.01%)p 1.77( 63.85%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.6000 -0.0058 -0.0017 0.0004 + 0.6988 0.0115 -0.0066 0.3858 0.0317 + -0.0024 -0.0074 0.0093 0.0006 -0.0185 + -0.0081 0.0053 -0.0009 -0.0007 0.0008 + -0.0220 -0.0037 0.0192 0.0037 -0.0002 + -0.0058 -0.0036 -0.0005 0.0007 -0.0011 + 0.0077 + ( 50.26%) -0.7090* C 7 s( 36.70%)p 1.72( 63.16%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6056 -0.0150 -0.0033 0.0001 + -0.7098 -0.0313 0.0011 -0.3549 0.0102 + 0.0027 0.0260 0.0103 0.0014 -0.0283 + -0.0041 -0.0019 0.0011 -0.0050 0.0031 + -0.0043 -0.0087 0.0193 0.0018 -0.0011 + 0.0064 0.0029 0.0020 -0.0001 -0.0027 + -0.0064 + 644. (0.11895) BD*( 2) C 6 - C 7 + ( 41.40%) 0.6434* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0022 -0.0004 0.0006 -0.0001 + -0.1994 0.0050 -0.0040 0.3401 -0.0079 + 0.0064 -0.9183 0.0219 -0.0174 -0.0032 + -0.0036 0.0080 0.0081 -0.0013 0.0000 + 0.0011 0.0016 -0.0045 -0.0038 0.0095 + 0.0054 -0.0107 -0.0018 -0.0054 -0.0014 + -0.0008 + ( 58.60%) -0.7655* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.04%) + f 0.00( 0.03%) + 0.0000 -0.0009 -0.0007 0.0006 -0.0000 + -0.2023 0.0032 -0.0038 0.3391 -0.0060 + 0.0067 -0.9180 0.0145 -0.0184 -0.0022 + 0.0029 -0.0043 -0.0109 -0.0083 -0.0077 + -0.0049 -0.0049 -0.0048 -0.0009 0.0097 + 0.0081 -0.0115 -0.0034 -0.0034 -0.0004 + 0.0009 + 645. (0.00668) BD*( 1) C 6 - H 23 + ( 39.38%) 0.6276* C 6 s( 28.36%)p 2.52( 71.54%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5324 0.0112 0.0029 -0.0003 + -0.6780 0.0156 0.0063 0.4072 -0.0092 + -0.0032 0.2993 -0.0068 -0.0026 0.0230 + 0.0056 0.0098 0.0046 -0.0005 -0.0031 + -0.0086 -0.0034 -0.0035 0.0036 -0.0086 + 0.0056 -0.0015 0.0008 -0.0067 -0.0014 + 0.0008 + ( 60.62%) -0.7786* H 23 s( 99.95%)p 0.00( 0.05%) + -0.9997 -0.0009 -0.0010 0.0185 -0.0114 + -0.0083 + 646. (0.00615) BD*( 1) C 7 - H 24 + ( 39.76%) 0.6306* C 7 s( 29.03%)p 2.44( 70.88%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0003 0.5387 -0.0081 0.0004 0.0004 + -0.0736 0.0022 -0.0003 -0.7916 0.0156 + 0.0036 -0.2767 0.0054 0.0007 0.0052 + -0.0000 0.0058 0.0001 0.0071 0.0064 + -0.0202 -0.0091 0.0001 -0.0035 0.0093 + 0.0025 0.0068 0.0071 0.0021 0.0021 + 0.0006 + ( 60.24%) -0.7761* H 24 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0009 0.0007 0.0031 0.0224 + 0.0078 + 647. (0.01095) BD*( 1) C 8 - C 9 + ( 47.14%) 0.6866* C 8 s( 33.89%)p 1.95( 66.08%)d 0.00( 0.03%) + f 0.00( 0.00%) + 0.0006 -0.5821 0.0033 -0.0002 0.0001 + 0.2711 0.0145 0.0019 -0.6757 0.0039 + -0.0024 0.3612 -0.0046 0.0024 0.0059 + 0.0054 -0.0044 -0.0025 0.0099 0.0065 + 0.0075 0.0055 0.0036 0.0018 -0.0035 + -0.0008 0.0007 -0.0021 -0.0030 -0.0031 + -0.0004 + ( 52.86%) -0.7270* C 9 s( 33.68%)p 1.96( 66.12%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0004 -0.5804 -0.0011 0.0011 -0.0002 + -0.3240 -0.0181 0.0024 0.6659 0.0087 + -0.0079 -0.3351 -0.0029 0.0052 0.0173 + 0.0027 -0.0085 -0.0016 0.0280 0.0007 + 0.0229 0.0007 0.0098 0.0006 0.0080 + 0.0019 -0.0016 0.0066 0.0064 0.0062 + -0.0001 + 648. (0.01159) BD*( 1) C 8 - C 19 + ( 47.53%) 0.6894* C 8 s( 32.51%)p 2.07( 67.44%)d 0.00( 0.05%) + f 0.00( 0.00%) + -0.0001 -0.5702 0.0045 0.0016 0.0002 + 0.5350 0.0083 -0.0002 0.5378 -0.0074 + 0.0024 -0.3143 0.0052 -0.0011 -0.0169 + -0.0058 0.0089 0.0038 0.0054 0.0047 + -0.0012 0.0015 0.0033 0.0025 0.0037 + -0.0005 -0.0011 0.0001 -0.0029 -0.0009 + 0.0032 + ( 52.47%) -0.7244* C 19 s( 34.06%)p 1.93( 65.75%)d 0.00( 0.17%) + f 0.00( 0.02%) + -0.0003 -0.5836 0.0020 0.0033 0.0000 + -0.5479 -0.0218 0.0086 -0.5052 -0.0024 + 0.0081 0.3183 0.0023 -0.0048 -0.0260 + -0.0047 0.0161 0.0029 0.0235 0.0005 + 0.0038 -0.0012 0.0129 0.0006 -0.0084 + 0.0020 0.0016 -0.0010 0.0082 0.0035 + -0.0063 + 649. (0.00558) BD*( 1) C 9 - C 10 + ( 50.39%) 0.7099* C 9 s( 37.36%)p 1.67( 62.50%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0001 0.6110 0.0167 0.0039 -0.0002 + -0.7751 -0.0181 0.0017 0.1517 0.0245 + 0.0047 -0.0044 -0.0116 -0.0028 -0.0000 + -0.0061 -0.0057 0.0030 -0.0021 0.0012 + 0.0296 0.0042 -0.0183 -0.0021 0.0016 + 0.0067 -0.0018 0.0006 0.0017 -0.0053 + 0.0048 + ( 49.61%) -0.7043* C 10 s( 36.43%)p 1.74( 63.43%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.6034 0.0143 0.0049 0.0003 + 0.7856 0.0229 -0.0006 -0.1266 0.0163 + 0.0041 0.0130 -0.0099 -0.0032 -0.0208 + 0.0020 0.0075 -0.0023 -0.0037 0.0028 + 0.0209 0.0075 -0.0173 -0.0017 0.0010 + -0.0066 0.0010 -0.0006 -0.0014 0.0071 + -0.0022 + 650. (0.11307) BD*( 2) C 9 - C 10 + ( 58.33%) 0.7637* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0007 -0.0019 -0.0012 0.0000 + 0.0899 -0.0010 0.0028 0.4822 -0.0096 + 0.0131 0.8705 -0.0138 0.0219 -0.0052 + -0.0065 -0.0109 -0.0102 0.0008 -0.0010 + 0.0030 -0.0027 0.0048 0.0019 -0.0061 + -0.0007 -0.0147 0.0075 -0.0029 0.0021 + 0.0013 + ( 41.67%) -0.6455* C 10 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0050 -0.0004 -0.0011 0.0002 + 0.0688 -0.0015 0.0013 0.4917 -0.0126 + 0.0128 0.8671 -0.0175 0.0205 -0.0016 + 0.0054 0.0051 0.0067 -0.0035 -0.0037 + 0.0050 0.0021 0.0080 0.0024 -0.0057 + -0.0048 -0.0138 0.0075 -0.0006 -0.0016 + 0.0029 + 651. (0.00655) BD*( 1) C 9 - H 25 + ( 39.78%) 0.6307* C 9 s( 28.86%)p 2.46( 71.05%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0003 -0.5371 0.0099 0.0033 -0.0004 + -0.5322 0.0071 0.0080 -0.5465 0.0054 + 0.0076 0.3582 -0.0026 -0.0058 -0.0204 + -0.0035 0.0134 0.0022 0.0134 0.0009 + -0.0002 0.0014 0.0068 -0.0008 -0.0066 + 0.0020 0.0004 -0.0014 0.0068 0.0019 + -0.0035 + ( 60.22%) -0.7760* H 25 s( 99.97%)p 0.00( 0.03%) + -0.9998 -0.0020 -0.0005 0.0113 0.0113 + -0.0078 + 652. (0.01165) BD*( 1) C 10 - C 11 + ( 50.37%) 0.7097* C 10 s( 35.23%)p 1.83( 64.57%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0001 0.5935 -0.0020 -0.0017 -0.0004 + -0.5399 -0.0189 0.0065 -0.4962 -0.0022 + 0.0075 0.3278 0.0012 -0.0052 0.0308 + 0.0017 -0.0188 -0.0013 -0.0214 -0.0000 + -0.0043 0.0011 -0.0107 0.0000 -0.0064 + 0.0021 0.0009 -0.0001 0.0082 0.0038 + -0.0059 + ( 49.63%) -0.7045* C 11 s( 33.68%)p 1.97( 66.27%)d 0.00( 0.04%) + f 0.00( 0.00%) + -0.0001 0.5804 0.0022 -0.0005 0.0003 + 0.5164 0.0074 0.0032 0.5402 -0.0094 + 0.0019 -0.3224 0.0095 -0.0021 0.0076 + 0.0097 -0.0074 -0.0051 -0.0069 -0.0054 + 0.0031 0.0000 -0.0083 -0.0030 0.0028 + -0.0008 -0.0008 0.0003 -0.0039 -0.0016 + 0.0023 + 653. (0.00702) BD*( 1) C 10 - H 26 + ( 39.29%) 0.6268* C 10 s( 28.26%)p 2.54( 71.66%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5315 0.0112 0.0035 -0.0001 + 0.2887 -0.0062 -0.0043 -0.7029 0.0096 + 0.0093 0.3727 -0.0031 -0.0059 0.0141 + 0.0019 -0.0073 -0.0017 0.0153 0.0025 + 0.0118 0.0041 0.0045 -0.0007 -0.0062 + -0.0012 0.0006 -0.0057 -0.0039 -0.0034 + 0.0008 + ( 60.71%) -0.7792* H 26 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0025 -0.0009 -0.0065 0.0142 + -0.0083 + 654. (0.01269) BD*( 1) C 11 - C 12 + ( 50.36%) 0.7096* C 11 s( 32.51%)p 2.07( 67.41%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5701 -0.0023 0.0009 -0.0001 + -0.8069 -0.0112 0.0119 0.1500 0.0021 + -0.0022 -0.0150 -0.0002 0.0003 -0.0074 + -0.0044 0.0016 0.0002 0.0036 -0.0012 + 0.0187 0.0118 -0.0102 -0.0073 0.0004 + 0.0076 -0.0013 0.0006 0.0027 -0.0070 + 0.0042 + ( 49.64%) -0.7046* C 12 s( 32.24%)p 2.10( 67.68%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0001 0.5678 -0.0039 0.0005 -0.0001 + 0.8085 0.0107 -0.0141 -0.1504 -0.0019 + 0.0026 0.0149 0.0002 -0.0003 -0.0084 + -0.0027 0.0003 0.0006 -0.0024 0.0013 + 0.0222 0.0068 -0.0093 -0.0055 -0.0004 + -0.0080 0.0015 0.0007 0.0008 0.0065 + -0.0040 + 655. (0.01161) BD*( 1) C 11 - C 18 + ( 49.59%) 0.7042* C 11 s( 33.74%)p 1.96( 66.22%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5808 -0.0031 0.0009 -0.0002 + -0.2755 -0.0098 -0.0029 0.6929 -0.0058 + 0.0029 -0.3256 0.0087 -0.0023 0.0081 + 0.0068 -0.0055 -0.0026 0.0085 0.0068 + 0.0053 0.0063 0.0057 0.0025 0.0028 + -0.0003 -0.0007 0.0029 0.0019 0.0025 + -0.0006 + ( 50.41%) -0.7100* C 18 s( 35.20%)p 1.84( 64.60%)d 0.01( 0.19%) + f 0.00( 0.02%) + -0.0001 -0.5932 0.0034 0.0032 0.0006 + 0.3125 0.0195 -0.0047 -0.6551 -0.0107 + 0.0112 0.3443 0.0026 -0.0057 0.0173 + 0.0044 -0.0084 -0.0024 0.0289 0.0016 + 0.0215 0.0027 0.0122 -0.0002 -0.0074 + -0.0003 0.0012 -0.0058 -0.0056 -0.0074 + 0.0009 + 656. (0.16606) BD*( 2) C 11 - C 18 + ( 60.25%) 0.7762* C 11 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.04%) + f 0.00( 0.01%) + 0.0001 0.0074 0.0008 0.0008 0.0001 + 0.0729 -0.0020 -0.0026 0.4527 0.0048 + 0.0044 0.8883 -0.0040 0.0074 0.0043 + 0.0030 0.0110 0.0049 -0.0006 -0.0077 + 0.0024 0.0062 0.0008 0.0094 -0.0056 + -0.0017 -0.0093 0.0050 -0.0009 0.0002 + 0.0006 + ( 39.75%) -0.6304* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0022 0.0007 0.0014 0.0000 + 0.0746 -0.0022 0.0008 0.4898 -0.0087 + 0.0068 0.8681 -0.0129 0.0132 0.0019 + 0.0027 0.0029 0.0036 0.0063 0.0027 + -0.0067 -0.0012 -0.0103 -0.0042 -0.0057 + 0.0005 -0.0156 0.0051 -0.0038 0.0021 + -0.0002 + 657. (0.01130) BD*( 1) C 12 - C 13 + ( 48.97%) 0.6998* C 12 s( 33.85%)p 1.95( 66.11%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5818 -0.0019 0.0007 -0.0001 + 0.5223 0.0067 0.0046 0.6188 -0.0103 + 0.0024 0.0725 -0.0053 0.0014 -0.0153 + -0.0070 -0.0034 -0.0000 -0.0014 -0.0016 + -0.0002 0.0012 0.0089 0.0029 -0.0005 + -0.0017 -0.0029 -0.0002 0.0015 -0.0032 + 0.0024 + ( 51.03%) -0.7144* C 13 s( 35.31%)p 1.83( 64.49%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5942 0.0023 0.0015 0.0004 + -0.5435 -0.0214 0.0058 -0.5762 -0.0027 + 0.0096 -0.1299 0.0001 0.0013 -0.0321 + -0.0067 -0.0061 -0.0010 -0.0081 -0.0011 + 0.0064 0.0007 0.0243 0.0012 0.0032 + 0.0050 0.0063 0.0006 -0.0030 0.0064 + -0.0059 + 658. (0.18195) BD*( 2) C 12 - C 13 + ( 48.03%) 0.6930* C 12 s( 0.01%)p99.99( 99.96%)d 1.53( 0.02%) + f 1.24( 0.01%) + 0.0000 0.0106 0.0007 -0.0002 0.0000 + 0.0297 0.0032 0.0024 0.1014 0.0048 + -0.0010 -0.9941 -0.0028 -0.0059 -0.0016 + -0.0022 0.0083 0.0065 0.0001 0.0070 + -0.0002 0.0003 0.0012 0.0021 0.0113 + -0.0011 -0.0032 -0.0002 0.0007 -0.0004 + -0.0003 + ( 51.97%) -0.7209* C 13 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0002 0.0098 0.0017 0.0002 0.0000 + 0.0549 -0.0006 0.0006 0.1599 -0.0035 + 0.0031 -0.9850 0.0115 -0.0173 0.0031 + 0.0001 -0.0049 -0.0001 -0.0132 -0.0088 + -0.0021 -0.0009 -0.0056 -0.0018 0.0171 + -0.0032 -0.0067 -0.0011 -0.0043 -0.0008 + 0.0005 + 659. (0.01126) BD*( 1) C 12 - C 17 + ( 48.96%) 0.6997* C 12 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.04%) + f 0.00( 0.00%) + 0.0001 -0.5817 -0.0019 0.0006 -0.0001 + 0.2678 0.0098 0.0036 -0.7639 0.0073 + -0.0035 -0.0760 0.0056 -0.0014 0.0116 + 0.0046 0.0024 -0.0004 -0.0020 -0.0012 + 0.0101 0.0057 0.0091 0.0029 0.0007 + -0.0006 0.0033 0.0008 0.0009 -0.0036 + 0.0017 + ( 51.04%) -0.7144* C 17 s( 35.33%)p 1.82( 64.47%)d 0.01( 0.18%) + f 0.00( 0.02%) + -0.0001 -0.5944 0.0024 0.0016 0.0004 + -0.3037 -0.0190 0.0022 0.7364 0.0100 + -0.0108 0.0978 -0.0005 -0.0019 0.0198 + 0.0046 0.0021 0.0009 -0.0084 -0.0012 + 0.0263 0.0050 0.0247 0.0013 -0.0025 + 0.0025 -0.0081 -0.0021 -0.0014 0.0083 + -0.0030 + 660. (0.00681) BD*( 1) C 13 - C 14 + ( 49.88%) 0.7063* C 13 s( 36.16%)p 1.76( 63.71%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6011 -0.0155 -0.0045 -0.0003 + 0.7870 0.0229 -0.0002 -0.1280 0.0203 + 0.0045 0.0170 0.0026 0.0017 0.0225 + -0.0010 0.0011 -0.0010 -0.0007 0.0008 + -0.0180 -0.0096 0.0184 0.0013 -0.0013 + -0.0070 -0.0001 0.0007 0.0006 0.0064 + -0.0010 + ( 50.12%) -0.7079* C 14 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 -0.5990 -0.0055 -0.0022 0.0003 + -0.7812 -0.0194 0.0071 0.1674 0.0297 + 0.0004 -0.0108 0.0034 0.0002 0.0017 + 0.0057 -0.0025 0.0005 -0.0009 0.0005 + -0.0285 -0.0052 0.0209 0.0016 0.0002 + 0.0078 -0.0018 -0.0004 -0.0003 -0.0053 + 0.0052 + 661. (0.00700) BD*( 1) C 13 - H 27 + ( 39.67%) 0.6298* C 13 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) + f 0.00( 0.01%) + -0.0004 0.5330 -0.0102 -0.0033 0.0002 + 0.2809 -0.0067 -0.0043 -0.7901 0.0096 + 0.0112 -0.1074 -0.0004 0.0020 -0.0150 + -0.0042 -0.0017 -0.0011 0.0052 0.0015 + -0.0150 -0.0064 -0.0116 -0.0016 0.0026 + -0.0030 0.0077 0.0025 0.0012 -0.0046 + 0.0030 + ( 60.33%) -0.7767* H 27 s( 99.97%)p 0.00( 0.03%) + 0.9998 -0.0016 0.0009 -0.0062 0.0168 + 0.0029 + 662. (0.00759) BD*( 1) C 14 - C 15 + ( 49.88%) 0.7063* C 14 s( 35.69%)p 1.80( 64.16%)d 0.00( 0.14%) + f 0.00( 0.01%) + -0.0000 -0.5974 -0.0074 -0.0002 -0.0000 + 0.2996 0.0317 -0.0026 -0.7368 -0.0125 + 0.0046 -0.0881 0.0000 0.0003 0.0095 + 0.0075 0.0010 0.0011 -0.0076 -0.0003 + 0.0298 0.0012 0.0173 0.0020 0.0020 + -0.0043 0.0071 0.0017 0.0015 -0.0065 + 0.0013 + ( 50.12%) -0.7079* C 15 s( 35.63%)p 1.80( 64.24%)d 0.00( 0.12%) + f 0.00( 0.01%) + -0.0000 -0.5969 -0.0063 -0.0009 0.0001 + -0.2454 0.0176 0.0021 0.7572 0.0317 + -0.0058 0.0857 0.0050 -0.0007 0.0226 + 0.0036 0.0019 0.0006 -0.0055 -0.0014 + 0.0126 0.0089 0.0205 0.0022 -0.0020 + 0.0024 -0.0067 -0.0022 -0.0011 0.0043 + -0.0052 + 663. (0.16480) BD*( 2) C 14 - C 15 + ( 48.55%) 0.6968* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 -0.0002 0.0002 0.0002 -0.0000 + 0.0430 -0.0010 0.0013 0.1360 -0.0027 + 0.0025 -0.9891 0.0200 -0.0185 0.0008 + 0.0009 -0.0045 -0.0008 -0.0093 -0.0099 + -0.0015 -0.0010 -0.0024 -0.0025 0.0152 + -0.0014 -0.0049 -0.0011 0.0017 0.0002 + -0.0001 + ( 51.45%) -0.7173* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) + f 0.00( 0.03%) + 0.0000 0.0008 0.0001 0.0003 0.0000 + 0.0429 -0.0010 0.0009 0.1266 -0.0030 + 0.0024 -0.9904 0.0192 -0.0186 0.0009 + 0.0006 -0.0104 -0.0071 0.0047 0.0083 + 0.0014 0.0013 0.0002 0.0014 0.0153 + -0.0018 -0.0053 0.0004 -0.0002 -0.0001 + -0.0002 + 664. (0.00668) BD*( 1) C 14 - H 28 + ( 39.55%) 0.6289* C 14 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.08%) + f 0.00( 0.02%) + -0.0004 0.5325 -0.0109 -0.0025 0.0003 + -0.5428 0.0126 0.0056 -0.6386 0.0147 + 0.0056 -0.1116 0.0024 0.0014 0.0251 + 0.0062 0.0031 0.0013 0.0022 0.0015 + -0.0075 0.0005 0.0019 -0.0056 0.0041 + 0.0080 0.0088 0.0011 -0.0027 0.0010 + -0.0014 + ( 60.45%) -0.7775* H 28 s( 99.95%)p 0.00( 0.05%) + 0.9997 -0.0008 0.0010 0.0145 0.0178 + 0.0033 + 665. (0.00759) BD*( 1) C 15 - C 16 + ( 50.12%) 0.7080* C 15 s( 35.63%)p 1.80( 64.24%)d 0.00( 0.12%) + f 0.00( 0.01%) + 0.0000 0.5968 0.0064 0.0008 -0.0001 + 0.4979 -0.0052 -0.0040 0.6188 0.0359 + -0.0047 0.1011 0.0045 -0.0008 0.0251 + 0.0086 0.0052 0.0010 0.0051 0.0013 + 0.0057 -0.0042 -0.0203 -0.0021 -0.0023 + -0.0045 -0.0053 -0.0009 0.0025 -0.0065 + 0.0013 + ( 49.88%) -0.7062* C 16 s( 35.69%)p 1.80( 64.15%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.5974 0.0074 0.0001 0.0000 + -0.5411 -0.0341 0.0040 -0.5804 -0.0003 + 0.0034 -0.1036 -0.0012 0.0004 0.0268 + 0.0063 0.0040 0.0014 0.0074 0.0001 + -0.0159 0.0042 -0.0171 -0.0019 0.0025 + 0.0064 0.0050 0.0000 -0.0026 0.0041 + -0.0051 + 666. (0.00658) BD*( 1) C 15 - H 29 + ( 39.63%) 0.6295* C 15 s( 28.68%)p 2.48( 71.23%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5354 -0.0101 -0.0017 0.0003 + -0.8294 0.0182 0.0085 0.1543 -0.0034 + -0.0016 -0.0158 0.0003 0.0002 -0.0089 + -0.0029 -0.0001 0.0003 -0.0034 0.0001 + 0.0234 0.0074 -0.0001 -0.0055 0.0006 + 0.0124 -0.0024 -0.0012 -0.0019 -0.0022 + 0.0014 + ( 60.37%) -0.7770* H 29 s( 99.94%)p 0.00( 0.06%) + 0.9997 -0.0004 0.0010 0.0232 -0.0043 + 0.0005 + 667. (0.00681) BD*( 1) C 16 - C 17 + ( 50.12%) 0.7079* C 16 s( 35.88%)p 1.78( 63.97%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 0.5990 0.0055 0.0023 -0.0003 + 0.7890 0.0287 -0.0064 -0.1247 0.0207 + 0.0029 0.0182 0.0043 -0.0002 -0.0180 + 0.0008 0.0003 0.0007 0.0010 -0.0006 + 0.0224 0.0077 -0.0210 -0.0015 -0.0005 + -0.0079 0.0012 0.0007 0.0003 0.0070 + -0.0025 + ( 49.88%) -0.7063* C 17 s( 36.17%)p 1.76( 63.70%)d 0.00( 0.13%) + f 0.00( 0.01%) + -0.0000 0.6012 0.0155 0.0046 0.0003 + -0.7805 -0.0141 0.0015 0.1636 0.0272 + 0.0040 -0.0114 0.0019 0.0019 0.0045 + -0.0072 0.0034 -0.0008 0.0004 -0.0007 + 0.0283 0.0065 -0.0184 -0.0013 -0.0007 + 0.0066 -0.0026 -0.0005 -0.0005 -0.0038 + 0.0053 + 668. (0.15718) BD*( 2) C 16 - C 17 + ( 48.60%) 0.6971* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) + f 0.00( 0.03%) + 0.0000 0.0021 -0.0004 -0.0005 0.0001 + 0.0431 -0.0013 0.0001 0.1385 -0.0031 + 0.0027 -0.9888 0.0194 -0.0183 -0.0002 + 0.0013 -0.0074 -0.0078 0.0079 0.0065 + 0.0012 0.0013 0.0015 0.0010 0.0157 + -0.0024 -0.0051 -0.0025 -0.0007 -0.0003 + 0.0002 + ( 51.40%) -0.7169* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) + f 0.00( 0.03%) + -0.0000 -0.0006 -0.0004 -0.0007 0.0000 + 0.0452 -0.0016 0.0019 0.1492 -0.0044 + 0.0046 -0.9870 0.0168 -0.0237 -0.0007 + -0.0019 0.0058 0.0128 0.0073 0.0005 + 0.0041 -0.0018 0.0041 0.0009 0.0160 + -0.0010 -0.0065 0.0008 0.0036 0.0007 + -0.0007 + 669. (0.00668) BD*( 1) C 16 - H 30 + ( 39.56%) 0.6289* C 16 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0004 -0.5325 0.0109 0.0025 -0.0003 + 0.2807 -0.0065 -0.0033 -0.7913 0.0183 + 0.0073 -0.0998 0.0022 0.0012 0.0137 + 0.0050 0.0030 0.0003 -0.0025 -0.0015 + 0.0224 0.0038 -0.0017 0.0057 0.0035 + -0.0045 0.0112 0.0027 0.0006 -0.0018 + 0.0003 + ( 60.44%) -0.7775* H 30 s( 99.95%)p 0.00( 0.05%) + -0.9997 0.0008 -0.0010 -0.0073 0.0219 + 0.0028 + 670. (0.00701) BD*( 1) C 17 - H 31 + ( 39.69%) 0.6300* C 17 s( 28.41%)p 2.52( 71.51%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0004 -0.5329 0.0101 0.0033 -0.0002 + -0.5423 0.0097 0.0077 -0.6373 0.0067 + 0.0087 -0.1209 0.0000 0.0023 -0.0211 + -0.0073 -0.0040 -0.0015 -0.0049 -0.0012 + 0.0011 0.0021 0.0115 0.0015 0.0029 + 0.0054 0.0060 0.0009 -0.0030 0.0048 + -0.0026 + ( 60.31%) -0.7766* H 31 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0014 -0.0009 0.0117 0.0135 + 0.0033 + 671. (0.00566) BD*( 1) C 18 - C 19 + ( 49.57%) 0.7040* C 18 s( 36.41%)p 1.74( 63.45%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6032 -0.0132 -0.0033 0.0000 + -0.7791 -0.0173 0.0034 0.1613 0.0249 + 0.0020 -0.0224 -0.0111 -0.0014 -0.0004 + 0.0062 0.0050 -0.0027 0.0018 -0.0018 + -0.0293 -0.0058 0.0183 0.0023 0.0012 + 0.0060 -0.0015 -0.0009 0.0014 -0.0051 + 0.0057 + ( 50.43%) -0.7102* C 19 s( 36.95%)p 1.70( 62.91%)d 0.00( 0.13%) + f 0.00( 0.01%) + 0.0000 -0.6077 -0.0143 -0.0029 0.0001 + 0.7805 0.0286 -0.0025 -0.1359 0.0173 + 0.0027 0.0166 -0.0116 -0.0015 0.0189 + -0.0009 -0.0060 0.0015 0.0060 -0.0028 + -0.0201 -0.0087 0.0183 0.0024 0.0002 + -0.0065 0.0008 -0.0008 -0.0009 0.0071 + -0.0020 + 672. (0.00703) BD*( 1) C 18 - H 32 + ( 39.34%) 0.6272* C 18 s( 28.33%)p 2.53( 71.59%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0004 0.5322 -0.0086 -0.0005 0.0006 + -0.5358 0.0116 0.0025 -0.5500 0.0100 + 0.0035 0.3550 -0.0057 0.0002 0.0201 + 0.0072 -0.0115 -0.0042 -0.0008 -0.0058 + 0.0009 -0.0022 0.0022 -0.0020 -0.0095 + 0.0042 -0.0000 -0.0036 0.0070 -0.0005 + -0.0019 + ( 60.66%) -0.7789* H 32 s( 99.95%)p 0.00( 0.05%) + 0.9997 0.0017 0.0007 0.0158 0.0140 + -0.0100 + 673. (0.00629) BD*( 1) C 19 - H 33 + ( 39.74%) 0.6304* C 19 s( 28.91%)p 2.46( 71.00%)d 0.00( 0.07%) + f 0.00( 0.02%) + -0.0003 0.5376 -0.0078 -0.0000 0.0004 + 0.2877 -0.0066 -0.0011 -0.7045 0.0142 + 0.0037 0.3614 -0.0071 -0.0018 -0.0134 + -0.0042 0.0087 0.0019 -0.0076 -0.0064 + -0.0169 -0.0051 0.0037 -0.0026 -0.0109 + -0.0039 0.0022 -0.0074 -0.0030 -0.0004 + -0.0024 + ( 60.26%) -0.7763* H 33 s( 99.94%)p 0.00( 0.06%) + 0.9997 0.0009 0.0009 -0.0090 0.0192 + -0.0101 + + + 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) C 1 - C 2 92.0 27.5 92.9 17.6 10.0 87.0 208.8 1.6 + 2. BD ( 1) C 1 - C 8 90.6 169.2 89.1 178.1 8.9 89.6 348.2 1.0 + 3. BD ( 2) C 1 - C 8 90.6 169.2 153.3 274.8 96.4 28.5 82.0 90.8 + 4. BD ( 1) C 2 - C 3 70.5 83.4 69.1 83.9 1.5 107.5 260.8 3.2 + 5. BD ( 2) C 2 - C 3 70.5 83.4 155.6 121.7 89.8 156.4 123.4 89.1 + 6. BD ( 1) C 2 - C 7 110.3 330.2 -- -- -- 70.0 152.7 2.4 + 7. BD ( 1) C 3 - C 4 91.7 27.0 91.1 29.8 2.9 87.5 203.9 3.2 + 9. BD ( 1) C 4 - C 5 110.9 329.2 110.5 333.0 3.6 68.7 145.1 3.8 + 10. BD ( 2) C 4 - C 5 110.9 329.2 23.8 299.9 89.9 23.3 300.2 89.7 + 12. BD ( 1) C 5 - C 6 109.1 264.5 110.2 268.4 3.8 71.8 80.9 3.6 + 14. BD ( 1) C 6 - C 7 88.8 207.6 90.2 210.5 3.2 92.6 24.8 3.2 + 15. BD ( 2) C 6 - C 7 88.8 207.6 23.2 300.4 90.0 23.2 300.8 89.9 + 18. BD ( 1) C 8 - C 9 115.1 114.1 116.1 113.1 1.4 66.0 297.0 2.9 + 19. BD ( 1) C 8 - C 19 67.0 224.3 -- -- -- 112.8 41.7 2.4 + 20. BD ( 1) C 9 - C 10 90.7 169.8 91.3 167.1 2.7 90.0 352.5 2.8 + 21. BD ( 2) C 9 - C 10 90.7 169.8 150.6 259.3 89.1 150.3 262.1 89.5 + 23. BD ( 1) C 10 - C 11 66.6 224.5 66.3 221.6 2.6 -- -- -- + 26. BD ( 1) C 11 - C 18 65.5 293.6 66.9 292.7 1.6 115.0 116.6 2.7 + 27. BD ( 2) C 11 - C 18 65.5 293.6 27.6 81.6 89.5 29.6 81.5 88.8 + 28. BD ( 1) C 12 - C 13 97.2 228.3 94.8 228.9 2.5 80.9 45.5 3.4 + 29. BD ( 2) C 12 - C 13 97.2 228.3 173.7 71.4 88.6 170.3 71.0 88.3 + 30. BD ( 1) C 12 - C 17 83.9 110.8 84.9 110.3 1.2 96.8 293.5 2.8 + 31. BD ( 1) C 13 - C 14 91.1 169.5 91.5 172.7 3.3 89.5 346.0 3.5 + 33. BD ( 1) C 14 - C 15 83.8 110.1 83.8 113.8 3.7 96.3 286.1 4.0 + 34. BD ( 2) C 14 - C 15 83.8 110.1 8.2 252.3 90.3 172.3 71.3 89.8 + 36. BD ( 1) C 15 - C 16 82.7 49.0 82.7 53.1 4.0 97.3 225.3 3.7 + 38. BD ( 1) C 16 - C 17 88.9 349.5 88.4 352.9 3.5 90.5 166.2 3.3 + 39. BD ( 2) C 16 - C 17 88.9 349.5 171.7 73.1 90.1 8.9 253.0 90.0 + 42. BD ( 1) C 18 - C 19 88.5 349.2 87.5 346.7 2.8 90.2 171.8 2.9 + 64. LP*( 1) C 1 -- -- 62.6 278.9 -- -- -- -- + 65. LP*( 1) C 19 -- -- 28.8 82.0 -- -- -- -- + 634. BD*( 2) C 2 - C 3 70.5 83.4 155.6 121.7 89.8 156.4 123.4 89.1 + 639. BD*( 2) C 4 - C 5 110.9 329.2 23.8 299.9 89.9 23.3 300.2 89.7 + 644. BD*( 2) C 6 - C 7 88.8 207.6 23.2 300.4 90.0 23.2 300.8 89.9 + 650. BD*( 2) C 9 - C 10 90.7 169.8 150.6 259.3 89.1 150.3 262.1 89.5 + 656. BD*( 2) C 11 - C 18 65.5 293.6 27.6 81.6 89.5 29.6 81.5 88.8 + 658. BD*( 2) C 12 - C 13 97.2 228.3 173.7 71.4 88.6 170.3 71.0 88.3 + 663. BD*( 2) C 14 - C 15 83.8 110.1 8.2 252.3 90.3 172.3 71.3 89.8 + 668. BD*( 2) C 16 - C 17 88.9 349.5 171.7 73.1 90.1 8.9 253.0 90.0 + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.25 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) C 1 - C 2 /118. RY*( 1) C 3 0.43 2.31 0.040 + 1. BD ( 1) C 1 - C 2 /222. RY*( 1) C 7 0.53 2.17 0.043 + 1. BD ( 1) C 1 - C 2 /248. RY*( 1) C 8 0.30 2.09 0.032 + 1. BD ( 1) C 1 - C 2 /249. RY*( 2) C 8 1.27 2.18 0.067 + 1. BD ( 1) C 1 - C 2 /631. BD*( 1) C 1 - C 8 0.25 1.27 0.023 + 1. BD ( 1) C 1 - C 2 /633. BD*( 1) C 2 - C 3 0.87 1.20 0.041 + 1. BD ( 1) C 1 - C 2 /635. BD*( 1) C 2 - C 7 1.03 1.20 0.044 + 1. BD ( 1) C 1 - C 2 /636. BD*( 1) C 3 - C 4 1.03 1.26 0.046 + 1. BD ( 1) C 1 - C 2 /643. BD*( 1) C 6 - C 7 1.26 1.26 0.051 + 1. BD ( 1) C 1 - C 2 /648. BD*( 1) C 8 - C 19 0.94 1.20 0.043 + 2. BD ( 1) C 1 - C 8 / 92. RY*( 1) C 2 0.27 2.08 0.030 + 2. BD ( 1) C 1 - C 8 / 93. RY*( 2) C 2 1.28 2.15 0.066 + 2. BD ( 1) C 1 - C 8 /274. RY*( 1) C 9 0.53 2.27 0.044 + 2. BD ( 1) C 1 - C 8 /534. RY*( 1) C 19 0.54 2.18 0.043 + 2. BD ( 1) C 1 - C 8 /630. BD*( 1) C 1 - C 2 0.25 1.26 0.023 + 2. BD ( 1) C 1 - C 8 /635. BD*( 1) C 2 - C 7 0.91 1.21 0.042 + 2. BD ( 1) C 1 - C 8 /647. BD*( 1) C 8 - C 9 0.88 1.21 0.041 + 2. BD ( 1) C 1 - C 8 /648. BD*( 1) C 8 - C 19 1.12 1.21 0.046 + 2. BD ( 1) C 1 - C 8 /649. BD*( 1) C 9 - C 10 1.02 1.28 0.046 + 2. BD ( 1) C 1 - C 8 /671. BD*( 1) C 18 - C 19 1.23 1.28 0.050 + 3. BD ( 2) C 1 - C 8 / 65. LP*( 1) C 19 56.46 0.12 0.112 + 3. BD ( 2) C 1 - C 8 /276. RY*( 3) C 9 0.76 0.97 0.041 + 3. BD ( 2) C 1 - C 8 /536. RY*( 3) C 19 0.98 0.91 0.045 + 3. BD ( 2) C 1 - C 8 /632. BD*( 2) C 1 - C 8 2.44 0.29 0.038 + 3. BD ( 2) C 1 - C 8 /633. BD*( 1) C 2 - C 3 0.41 0.71 0.025 + 3. BD ( 2) C 1 - C 8 /634. BD*( 2) C 2 - C 3 1.13 0.24 0.022 + 3. BD ( 2) C 1 - C 8 /635. BD*( 1) C 2 - C 7 0.52 0.72 0.029 + 3. BD ( 2) C 1 - C 8 /650. BD*( 2) C 9 - C 10 16.69 0.25 0.090 + 4. BD ( 1) C 2 - C 3 / 64. LP*( 1) C 1 2.31 0.67 0.052 + 4. BD ( 1) C 2 - C 3 /144. RY*( 1) C 4 0.41 2.17 0.038 + 4. BD ( 1) C 2 - C 3 /145. RY*( 2) C 4 0.28 2.03 0.031 + 4. BD ( 1) C 2 - C 3 /222. RY*( 1) C 7 0.35 2.14 0.035 + 4. BD ( 1) C 2 - C 3 /630. BD*( 1) C 1 - C 2 1.22 1.23 0.049 + 4. BD ( 1) C 2 - C 3 /631. BD*( 1) C 1 - C 8 0.77 1.24 0.039 + 4. BD ( 1) C 2 - C 3 /632. BD*( 2) C 1 - C 8 1.58 0.75 0.044 + 4. BD ( 1) C 2 - C 3 /635. BD*( 1) C 2 - C 7 0.93 1.18 0.042 + 4. BD ( 1) C 2 - C 3 /636. BD*( 1) C 3 - C 4 0.59 1.24 0.035 + 4. BD ( 1) C 2 - C 3 /640. BD*( 1) C 4 - H 21 1.28 1.09 0.048 + 4. BD ( 1) C 2 - C 3 /646. BD*( 1) C 7 - H 24 1.20 1.09 0.046 + 5. BD ( 2) C 2 - C 3 / 64. LP*( 1) C 1 16.17 0.23 0.082 + 5. BD ( 2) C 2 - C 3 /146. RY*( 3) C 4 0.38 0.76 0.024 + 5. BD ( 2) C 2 - C 3 /224. RY*( 3) C 7 0.92 0.91 0.041 + 5. BD ( 2) C 2 - C 3 /632. BD*( 2) C 1 - C 8 6.50 0.31 0.062 + 5. BD ( 2) C 2 - C 3 /634. BD*( 2) C 2 - C 3 1.02 0.26 0.021 + 5. BD ( 2) C 2 - C 3 /639. BD*( 2) C 4 - C 5 5.69 0.27 0.051 + 5. BD ( 2) C 2 - C 3 /644. BD*( 2) C 6 - C 7 11.78 0.27 0.075 + 6. BD ( 1) C 2 - C 7 / 66. RY*( 1) C 1 0.39 1.67 0.032 + 6. BD ( 1) C 2 - C 7 /118. RY*( 1) C 3 0.27 2.29 0.032 + 6. BD ( 1) C 2 - C 7 /196. RY*( 1) C 6 0.33 2.24 0.035 + 6. BD ( 1) C 2 - C 7 /197. RY*( 2) C 6 0.32 2.22 0.034 + 6. BD ( 1) C 2 - C 7 /630. BD*( 1) C 1 - C 2 0.87 1.24 0.042 + 6. BD ( 1) C 2 - C 7 /631. BD*( 1) C 1 - C 8 1.56 1.25 0.056 + 6. BD ( 1) C 2 - C 7 /633. BD*( 1) C 2 - C 3 0.89 1.18 0.041 + 6. BD ( 1) C 2 - C 7 /637. BD*( 1) C 3 - H 20 1.31 1.09 0.048 + 6. BD ( 1) C 2 - C 7 /643. BD*( 1) C 6 - C 7 0.60 1.24 0.035 + 6. BD ( 1) C 2 - C 7 /645. BD*( 1) C 6 - H 23 1.32 1.09 0.048 + 7. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 2 0.52 2.08 0.042 + 7. BD ( 1) C 3 - C 4 / 93. RY*( 2) C 2 0.39 2.15 0.036 + 7. BD ( 1) C 3 - C 4 /170. RY*( 1) C 5 0.45 2.24 0.040 + 7. BD ( 1) C 3 - C 4 /171. RY*( 2) C 5 0.37 2.29 0.037 + 7. BD ( 1) C 3 - C 4 /630. BD*( 1) C 1 - C 2 1.67 1.27 0.058 + 7. BD ( 1) C 3 - C 4 /633. BD*( 1) C 2 - C 3 0.87 1.21 0.041 + 7. BD ( 1) C 3 - C 4 /637. BD*( 1) C 3 - H 20 0.29 1.12 0.023 + 7. BD ( 1) C 3 - C 4 /638. BD*( 1) C 4 - C 5 0.81 1.25 0.040 + 7. BD ( 1) C 3 - C 4 /640. BD*( 1) C 4 - H 21 0.27 1.12 0.022 + 7. BD ( 1) C 3 - C 4 /642. BD*( 1) C 5 - H 22 1.28 1.12 0.048 + 8. BD ( 1) C 3 - H 20 / 92. RY*( 1) C 2 0.66 1.89 0.045 + 8. BD ( 1) C 3 - H 20 /144. RY*( 1) C 4 0.57 2.01 0.043 + 8. BD ( 1) C 3 - H 20 /635. BD*( 1) C 2 - C 7 2.24 1.02 0.060 + 8. BD ( 1) C 3 - H 20 /638. BD*( 1) C 4 - C 5 2.14 1.06 0.060 + 9. BD ( 1) C 4 - C 5 /118. RY*( 1) C 3 0.39 2.30 0.038 + 9. BD ( 1) C 4 - C 5 /119. RY*( 2) C 3 0.71 2.06 0.048 + 9. BD ( 1) C 4 - C 5 /196. RY*( 1) C 6 0.51 2.26 0.043 + 9. BD ( 1) C 4 - C 5 /197. RY*( 2) C 6 0.29 2.24 0.033 + 9. BD ( 1) C 4 - C 5 /636. BD*( 1) C 3 - C 4 0.86 1.26 0.042 + 9. BD ( 1) C 4 - C 5 /637. BD*( 1) C 3 - H 20 1.39 1.11 0.050 + 9. BD ( 1) C 4 - C 5 /641. BD*( 1) C 5 - C 6 0.70 1.24 0.037 + 9. BD ( 1) C 4 - C 5 /642. BD*( 1) C 5 - H 22 0.26 1.11 0.021 + 9. BD ( 1) C 4 - C 5 /645. BD*( 1) C 6 - H 23 1.32 1.11 0.048 + 10. BD ( 2) C 4 - C 5 /123. RY*( 6) C 3 0.36 2.63 0.043 + 10. BD ( 2) C 4 - C 5 /198. RY*( 3) C 6 0.57 0.74 0.029 + 10. BD ( 2) C 4 - C 5 /634. BD*( 2) C 2 - C 3 16.88 0.26 0.084 + 10. BD ( 2) C 4 - C 5 /639. BD*( 2) C 4 - C 5 0.37 0.27 0.013 + 10. BD ( 2) C 4 - C 5 /644. BD*( 2) C 6 - C 7 5.64 0.28 0.052 + 11. BD ( 1) C 4 - H 21 /118. RY*( 1) C 3 1.17 2.12 0.063 + 11. BD ( 1) C 4 - H 21 /170. RY*( 1) C 5 0.79 2.05 0.051 + 11. BD ( 1) C 4 - H 21 /560. RY*( 1) H 20 0.27 1.16 0.022 + 11. BD ( 1) C 4 - H 21 /565. RY*( 1) H 21 0.29 1.58 0.027 + 11. BD ( 1) C 4 - H 21 /570. RY*( 1) H 22 0.27 1.44 0.025 + 11. BD ( 1) C 4 - H 21 /633. BD*( 1) C 2 - C 3 2.53 1.02 0.064 + 11. BD ( 1) C 4 - H 21 /641. BD*( 1) C 5 - C 6 2.02 1.05 0.058 + 12. BD ( 1) C 5 - C 6 /144. RY*( 1) C 4 0.41 2.19 0.038 + 12. BD ( 1) C 5 - C 6 /145. RY*( 2) C 4 0.48 2.05 0.040 + 12. BD ( 1) C 5 - C 6 /222. RY*( 1) C 7 0.43 2.16 0.038 + 12. BD ( 1) C 5 - C 6 /223. RY*( 2) C 7 0.72 2.09 0.049 + 12. BD ( 1) C 5 - C 6 /638. BD*( 1) C 4 - C 5 0.72 1.24 0.038 + 12. BD ( 1) C 5 - C 6 /640. BD*( 1) C 4 - H 21 1.33 1.11 0.048 + 12. BD ( 1) C 5 - C 6 /642. BD*( 1) C 5 - H 22 0.26 1.11 0.021 + 12. BD ( 1) C 5 - C 6 /643. BD*( 1) C 6 - C 7 0.83 1.26 0.041 + 12. BD ( 1) C 5 - C 6 /646. BD*( 1) C 7 - H 24 1.36 1.11 0.049 + 13. BD ( 1) C 5 - H 22 /144. RY*( 1) C 4 0.96 2.01 0.056 + 13. BD ( 1) C 5 - H 22 /196. RY*( 1) C 6 0.83 2.07 0.053 + 13. BD ( 1) C 5 - H 22 /570. RY*( 1) H 22 0.29 1.44 0.026 + 13. BD ( 1) C 5 - H 22 /636. BD*( 1) C 3 - C 4 2.06 1.07 0.060 + 13. BD ( 1) C 5 - H 22 /643. BD*( 1) C 6 - C 7 2.04 1.07 0.059 + 14. BD ( 1) C 6 - C 7 / 92. RY*( 1) C 2 0.63 2.08 0.046 + 14. BD ( 1) C 6 - C 7 / 94. RY*( 3) C 2 0.45 2.64 0.044 + 14. BD ( 1) C 6 - C 7 /170. RY*( 1) C 5 0.41 2.24 0.039 + 14. BD ( 1) C 6 - C 7 /171. RY*( 2) C 5 0.42 2.29 0.039 + 14. BD ( 1) C 6 - C 7 /630. BD*( 1) C 1 - C 2 1.52 1.26 0.055 + 14. BD ( 1) C 6 - C 7 /635. BD*( 1) C 2 - C 7 0.83 1.21 0.040 + 14. BD ( 1) C 6 - C 7 /641. BD*( 1) C 5 - C 6 0.80 1.25 0.040 + 14. BD ( 1) C 6 - C 7 /642. BD*( 1) C 5 - H 22 1.27 1.12 0.048 + 14. BD ( 1) C 6 - C 7 /645. BD*( 1) C 6 - H 23 0.27 1.12 0.022 + 14. BD ( 1) C 6 - C 7 /646. BD*( 1) C 7 - H 24 0.29 1.12 0.023 + 15. BD ( 2) C 6 - C 7 /173. RY*( 4) C 5 0.51 0.75 0.027 + 15. BD ( 2) C 6 - C 7 /634. BD*( 2) C 2 - C 3 5.87 0.27 0.051 + 15. BD ( 2) C 6 - C 7 /639. BD*( 2) C 4 - C 5 13.82 0.28 0.079 + 15. BD ( 2) C 6 - C 7 /644. BD*( 2) C 6 - C 7 0.28 0.28 0.011 + 16. BD ( 1) C 6 - H 23 /170. RY*( 1) C 5 0.85 2.04 0.053 + 16. BD ( 1) C 6 - H 23 /222. RY*( 1) C 7 0.97 1.98 0.056 + 16. BD ( 1) C 6 - H 23 /635. BD*( 1) C 2 - C 7 2.39 1.02 0.062 + 16. BD ( 1) C 6 - H 23 /638. BD*( 1) C 4 - C 5 2.05 1.05 0.059 + 17. BD ( 1) C 7 - H 24 / 92. RY*( 1) C 2 1.16 1.88 0.059 + 17. BD ( 1) C 7 - H 24 /196. RY*( 1) C 6 0.96 2.07 0.057 + 17. BD ( 1) C 7 - H 24 /575. RY*( 1) H 23 0.33 1.62 0.029 + 17. BD ( 1) C 7 - H 24 /580. RY*( 1) H 24 0.27 1.79 0.028 + 17. BD ( 1) C 7 - H 24 /633. BD*( 1) C 2 - C 3 2.37 1.01 0.062 + 17. BD ( 1) C 7 - H 24 /641. BD*( 1) C 5 - C 6 2.17 1.05 0.060 + 18. BD ( 1) C 8 - C 9 / 64. LP*( 1) C 1 4.26 0.67 0.070 + 18. BD ( 1) C 8 - C 9 / 67. RY*( 2) C 1 0.27 1.72 0.028 + 18. BD ( 1) C 8 - C 9 /300. RY*( 1) C 10 0.42 2.23 0.039 + 18. BD ( 1) C 8 - C 9 /301. RY*( 2) C 10 0.49 1.95 0.040 + 18. BD ( 1) C 8 - C 9 /534. RY*( 1) C 19 0.35 2.15 0.035 + 18. BD ( 1) C 8 - C 9 /630. BD*( 1) C 1 - C 2 0.77 1.23 0.039 + 18. BD ( 1) C 8 - C 9 /631. BD*( 1) C 1 - C 8 1.32 1.24 0.051 + 18. BD ( 1) C 8 - C 9 /648. BD*( 1) C 8 - C 19 0.90 1.18 0.041 + 18. BD ( 1) C 8 - C 9 /649. BD*( 1) C 9 - C 10 0.63 1.25 0.036 + 18. BD ( 1) C 8 - C 9 /653. BD*( 1) C 10 - H 26 1.32 1.08 0.048 + 18. BD ( 1) C 8 - C 9 /673. BD*( 1) C 19 - H 33 1.22 1.09 0.046 + 19. BD ( 1) C 8 - C 19 / 64. LP*( 1) C 1 0.36 0.67 0.021 + 19. BD ( 1) C 8 - C 19 / 66. RY*( 1) C 1 0.29 1.66 0.028 + 19. BD ( 1) C 8 - C 19 /508. RY*( 1) C 18 0.30 2.23 0.033 + 19. BD ( 1) C 8 - C 19 /509. RY*( 2) C 18 0.57 2.06 0.044 + 19. BD ( 1) C 8 - C 19 /630. BD*( 1) C 1 - C 2 1.62 1.23 0.057 + 19. BD ( 1) C 8 - C 19 /631. BD*( 1) C 1 - C 8 0.90 1.24 0.043 + 19. BD ( 1) C 8 - C 19 /647. BD*( 1) C 8 - C 9 0.86 1.18 0.040 + 19. BD ( 1) C 8 - C 19 /651. BD*( 1) C 9 - H 25 1.33 1.09 0.048 + 19. BD ( 1) C 8 - C 19 /671. BD*( 1) C 18 - C 19 0.64 1.25 0.036 + 19. BD ( 1) C 8 - C 19 /672. BD*( 1) C 18 - H 32 1.34 1.09 0.048 + 20. BD ( 1) C 9 - C 10 /248. RY*( 1) C 8 0.41 2.10 0.037 + 20. BD ( 1) C 9 - C 10 /249. RY*( 2) C 8 0.41 2.19 0.038 + 20. BD ( 1) C 9 - C 10 /326. RY*( 1) C 11 0.67 2.13 0.048 + 20. BD ( 1) C 9 - C 10 /327. RY*( 2) C 11 0.26 1.94 0.028 + 20. BD ( 1) C 9 - C 10 /631. BD*( 1) C 1 - C 8 1.63 1.28 0.058 + 20. BD ( 1) C 9 - C 10 /647. BD*( 1) C 8 - C 9 0.89 1.21 0.041 + 20. BD ( 1) C 9 - C 10 /651. BD*( 1) C 9 - H 25 0.31 1.13 0.023 + 20. BD ( 1) C 9 - C 10 /652. BD*( 1) C 10 - C 11 1.01 1.24 0.045 + 20. BD ( 1) C 9 - C 10 /653. BD*( 1) C 10 - H 26 0.29 1.12 0.023 + 20. BD ( 1) C 9 - C 10 /654. BD*( 1) C 11 - C 12 1.90 1.17 0.059 + 21. BD ( 2) C 9 - C 10 /333. RY*( 8) C 11 0.28 2.34 0.035 + 21. BD ( 2) C 9 - C 10 /632. BD*( 2) C 1 - C 8 2.79 0.32 0.040 + 21. BD ( 2) C 9 - C 10 /650. BD*( 2) C 9 - C 10 0.31 0.28 0.012 + 21. BD ( 2) C 9 - C 10 /656. BD*( 2) C 11 - C 18 13.94 0.29 0.080 + 22. BD ( 1) C 9 - H 25 /248. RY*( 1) C 8 0.65 1.90 0.044 + 22. BD ( 1) C 9 - H 25 /300. RY*( 1) C 10 0.68 2.07 0.048 + 22. BD ( 1) C 9 - H 25 /648. BD*( 1) C 8 - C 19 2.19 1.02 0.060 + 22. BD ( 1) C 9 - H 25 /652. BD*( 1) C 10 - C 11 2.40 1.04 0.063 + 23. BD ( 1) C 10 - C 11 /274. RY*( 1) C 9 0.44 2.25 0.040 + 23. BD ( 1) C 10 - C 11 /275. RY*( 2) C 9 0.46 1.89 0.037 + 23. BD ( 1) C 10 - C 11 /353. RY*( 2) C 12 0.67 1.88 0.045 + 23. BD ( 1) C 10 - C 11 /508. RY*( 1) C 18 0.35 2.24 0.035 + 23. BD ( 1) C 10 - C 11 /649. BD*( 1) C 9 - C 10 0.88 1.26 0.042 + 23. BD ( 1) C 10 - C 11 /651. BD*( 1) C 9 - H 25 1.35 1.10 0.049 + 23. BD ( 1) C 10 - C 11 /654. BD*( 1) C 11 - C 12 0.66 1.14 0.035 + 23. BD ( 1) C 10 - C 11 /655. BD*( 1) C 11 - C 18 0.87 1.21 0.041 + 23. BD ( 1) C 10 - C 11 /657. BD*( 1) C 12 - C 13 1.23 1.22 0.049 + 23. BD ( 1) C 10 - C 11 /672. BD*( 1) C 18 - H 32 1.42 1.10 0.050 + 24. BD ( 1) C 10 - H 26 /274. RY*( 1) C 9 0.70 2.08 0.048 + 24. BD ( 1) C 10 - H 26 /326. RY*( 1) C 11 0.82 1.93 0.051 + 24. BD ( 1) C 10 - H 26 /647. BD*( 1) C 8 - C 9 2.55 1.01 0.064 + 24. BD ( 1) C 10 - H 26 /655. BD*( 1) C 11 - C 18 2.45 1.04 0.064 + 25. BD ( 1) C 11 - C 12 /300. RY*( 1) C 10 0.56 2.20 0.045 + 25. BD ( 1) C 11 - C 12 /378. RY*( 1) C 13 0.51 2.25 0.043 + 25. BD ( 1) C 11 - C 12 /482. RY*( 1) C 17 0.51 2.25 0.043 + 25. BD ( 1) C 11 - C 12 /508. RY*( 1) C 18 0.44 2.20 0.039 + 25. BD ( 1) C 11 - C 12 /649. BD*( 1) C 9 - C 10 1.22 1.22 0.049 + 25. BD ( 1) C 11 - C 12 /652. BD*( 1) C 10 - C 11 0.57 1.17 0.033 + 25. BD ( 1) C 11 - C 12 /655. BD*( 1) C 11 - C 18 0.58 1.17 0.033 + 25. BD ( 1) C 11 - C 12 /657. BD*( 1) C 12 - C 13 0.58 1.18 0.033 + 25. BD ( 1) C 11 - C 12 /659. BD*( 1) C 12 - C 17 0.58 1.18 0.033 + 25. BD ( 1) C 11 - C 12 /660. BD*( 1) C 13 - C 14 1.24 1.20 0.049 + 25. BD ( 1) C 11 - C 12 /667. BD*( 1) C 16 - C 17 1.24 1.20 0.049 + 25. BD ( 1) C 11 - C 12 /671. BD*( 1) C 18 - C 19 1.19 1.22 0.048 + 26. BD ( 1) C 11 - C 18 /300. RY*( 1) C 10 0.26 2.24 0.031 + 26. BD ( 1) C 11 - C 18 /353. RY*( 2) C 12 0.66 1.88 0.045 + 26. BD ( 1) C 11 - C 18 /534. RY*( 1) C 19 0.36 2.16 0.035 + 26. BD ( 1) C 11 - C 18 /535. RY*( 2) C 19 0.64 2.03 0.046 + 26. BD ( 1) C 11 - C 18 /652. BD*( 1) C 10 - C 11 0.90 1.21 0.042 + 26. BD ( 1) C 11 - C 18 /653. BD*( 1) C 10 - H 26 1.44 1.10 0.050 + 26. BD ( 1) C 11 - C 18 /654. BD*( 1) C 11 - C 12 0.66 1.14 0.035 + 26. BD ( 1) C 11 - C 18 /659. BD*( 1) C 12 - C 17 1.24 1.22 0.049 + 26. BD ( 1) C 11 - C 18 /671. BD*( 1) C 18 - C 19 0.85 1.26 0.041 + 26. BD ( 1) C 11 - C 18 /673. BD*( 1) C 19 - H 33 1.32 1.10 0.048 + 27. BD ( 2) C 11 - C 18 / 65. LP*( 1) C 19 39.23 0.14 0.106 + 27. BD ( 2) C 11 - C 18 /302. RY*( 3) C 10 0.58 0.88 0.032 + 27. BD ( 2) C 11 - C 18 /539. RY*( 6) C 19 0.28 2.31 0.037 + 27. BD ( 2) C 11 - C 18 /650. BD*( 2) C 9 - C 10 5.25 0.27 0.051 + 27. BD ( 2) C 11 - C 18 /657. BD*( 1) C 12 - C 13 0.30 0.77 0.021 + 27. BD ( 2) C 11 - C 18 /658. BD*( 2) C 12 - C 13 3.78 0.27 0.041 + 27. BD ( 2) C 11 - C 18 /659. BD*( 1) C 12 - C 17 0.42 0.77 0.026 + 28. BD ( 1) C 12 - C 13 /327. RY*( 2) C 11 0.67 1.92 0.045 + 28. BD ( 1) C 12 - C 13 /404. RY*( 1) C 14 0.43 2.20 0.039 + 28. BD ( 1) C 12 - C 13 /405. RY*( 2) C 14 0.31 2.02 0.032 + 28. BD ( 1) C 12 - C 13 /482. RY*( 1) C 17 0.31 2.29 0.034 + 28. BD ( 1) C 12 - C 13 /652. BD*( 1) C 10 - C 11 1.27 1.22 0.050 + 28. BD ( 1) C 12 - C 13 /654. BD*( 1) C 11 - C 12 0.66 1.14 0.035 + 28. BD ( 1) C 12 - C 13 /659. BD*( 1) C 12 - C 17 0.98 1.22 0.044 + 28. BD ( 1) C 12 - C 13 /660. BD*( 1) C 13 - C 14 0.78 1.24 0.039 + 28. BD ( 1) C 12 - C 13 /664. BD*( 1) C 14 - H 28 1.27 1.10 0.047 + 28. BD ( 1) C 12 - C 13 /670. BD*( 1) C 17 - H 31 1.45 1.10 0.051 + 29. BD ( 2) C 12 - C 13 /406. RY*( 3) C 14 0.53 0.75 0.028 + 29. BD ( 2) C 12 - C 13 /484. RY*( 3) C 17 0.76 0.86 0.036 + 29. BD ( 2) C 12 - C 13 /652. BD*( 1) C 10 - C 11 0.58 0.77 0.029 + 29. BD ( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.45 0.77 0.026 + 29. BD ( 2) C 12 - C 13 /656. BD*( 2) C 11 - C 18 6.41 0.28 0.054 + 29. BD ( 2) C 12 - C 13 /663. BD*( 2) C 14 - C 15 9.56 0.27 0.065 + 29. BD ( 2) C 12 - C 13 /668. BD*( 2) C 16 - C 17 10.21 0.27 0.068 + 30. BD ( 1) C 12 - C 17 /327. RY*( 2) C 11 0.68 1.92 0.046 + 30. BD ( 1) C 12 - C 17 /378. RY*( 1) C 13 0.32 2.29 0.034 + 30. BD ( 1) C 12 - C 17 /456. RY*( 1) C 16 0.43 2.20 0.039 + 30. BD ( 1) C 12 - C 17 /457. RY*( 2) C 16 0.30 2.02 0.031 + 30. BD ( 1) C 12 - C 17 /654. BD*( 1) C 11 - C 12 0.67 1.14 0.035 + 30. BD ( 1) C 12 - C 17 /655. BD*( 1) C 11 - C 18 1.26 1.22 0.049 + 30. BD ( 1) C 12 - C 17 /657. BD*( 1) C 12 - C 13 0.97 1.22 0.043 + 30. BD ( 1) C 12 - C 17 /661. BD*( 1) C 13 - H 27 1.44 1.10 0.051 + 30. BD ( 1) C 12 - C 17 /667. BD*( 1) C 16 - C 17 0.78 1.25 0.040 + 30. BD ( 1) C 12 - C 17 /669. BD*( 1) C 16 - H 30 1.27 1.10 0.047 + 31. BD ( 1) C 13 - C 14 /352. RY*( 1) C 12 0.68 2.08 0.048 + 31. BD ( 1) C 13 - C 14 /355. RY*( 4) C 12 0.25 2.67 0.033 + 31. BD ( 1) C 13 - C 14 /430. RY*( 1) C 15 0.41 2.24 0.038 + 31. BD ( 1) C 13 - C 14 /431. RY*( 2) C 15 0.37 2.32 0.037 + 31. BD ( 1) C 13 - C 14 /654. BD*( 1) C 11 - C 12 1.97 1.16 0.060 + 31. BD ( 1) C 13 - C 14 /657. BD*( 1) C 12 - C 13 0.98 1.23 0.044 + 31. BD ( 1) C 13 - C 14 /661. BD*( 1) C 13 - H 27 0.28 1.11 0.022 + 31. BD ( 1) C 13 - C 14 /662. BD*( 1) C 14 - C 15 0.81 1.25 0.040 + 31. BD ( 1) C 13 - C 14 /664. BD*( 1) C 14 - H 28 0.26 1.11 0.022 + 31. BD ( 1) C 13 - C 14 /666. BD*( 1) C 15 - H 29 1.32 1.12 0.049 + 32. BD ( 1) C 13 - H 27 /352. RY*( 1) C 12 0.92 1.89 0.053 + 32. BD ( 1) C 13 - H 27 /404. RY*( 1) C 14 0.55 2.02 0.042 + 32. BD ( 1) C 13 - H 27 /659. BD*( 1) C 12 - C 17 2.49 1.04 0.064 + 32. BD ( 1) C 13 - H 27 /662. BD*( 1) C 14 - C 15 2.09 1.06 0.060 + 33. BD ( 1) C 14 - C 15 /378. RY*( 1) C 13 0.45 2.30 0.041 + 33. BD ( 1) C 14 - C 15 /379. RY*( 2) C 13 0.60 2.10 0.045 + 33. BD ( 1) C 14 - C 15 /456. RY*( 1) C 16 0.40 2.21 0.038 + 33. BD ( 1) C 14 - C 15 /457. RY*( 2) C 16 0.54 2.03 0.042 + 33. BD ( 1) C 14 - C 15 /660. BD*( 1) C 13 - C 14 0.83 1.25 0.041 + 33. BD ( 1) C 14 - C 15 /661. BD*( 1) C 13 - H 27 1.35 1.11 0.049 + 33. BD ( 1) C 14 - C 15 /664. BD*( 1) C 14 - H 28 0.26 1.11 0.021 + 33. BD ( 1) C 14 - C 15 /665. BD*( 1) C 15 - C 16 0.76 1.25 0.039 + 33. BD ( 1) C 14 - C 15 /666. BD*( 1) C 15 - H 29 0.26 1.11 0.022 + 33. BD ( 1) C 14 - C 15 /669. BD*( 1) C 16 - H 30 1.35 1.11 0.049 + 34. BD ( 2) C 14 - C 15 /458. RY*( 3) C 16 0.58 0.75 0.029 + 34. BD ( 2) C 14 - C 15 /658. BD*( 2) C 12 - C 13 10.71 0.28 0.069 + 34. BD ( 2) C 14 - C 15 /668. BD*( 2) C 16 - C 17 9.29 0.28 0.065 + 35. BD ( 1) C 14 - H 28 /378. RY*( 1) C 13 1.10 2.11 0.061 + 35. BD ( 1) C 14 - H 28 /430. RY*( 1) C 15 0.83 2.05 0.052 + 35. BD ( 1) C 14 - H 28 /595. RY*( 1) H 27 0.28 1.20 0.023 + 35. BD ( 1) C 14 - H 28 /600. RY*( 1) H 28 0.29 1.63 0.028 + 35. BD ( 1) C 14 - H 28 /605. RY*( 1) H 29 0.26 1.44 0.025 + 35. BD ( 1) C 14 - H 28 /657. BD*( 1) C 12 - C 13 2.36 1.04 0.063 + 35. BD ( 1) C 14 - H 28 /665. BD*( 1) C 15 - C 16 2.04 1.06 0.059 + 36. BD ( 1) C 15 - C 16 /404. RY*( 1) C 14 0.40 2.21 0.038 + 36. BD ( 1) C 15 - C 16 /405. RY*( 2) C 14 0.54 2.03 0.042 + 36. BD ( 1) C 15 - C 16 /482. RY*( 1) C 17 0.45 2.30 0.041 + 36. BD ( 1) C 15 - C 16 /483. RY*( 2) C 17 0.60 2.11 0.045 + 36. BD ( 1) C 15 - C 16 /662. BD*( 1) C 14 - C 15 0.76 1.25 0.039 + 36. BD ( 1) C 15 - C 16 /664. BD*( 1) C 14 - H 28 1.35 1.11 0.049 + 36. BD ( 1) C 15 - C 16 /666. BD*( 1) C 15 - H 29 0.26 1.11 0.022 + 36. BD ( 1) C 15 - C 16 /667. BD*( 1) C 16 - C 17 0.83 1.25 0.041 + 36. BD ( 1) C 15 - C 16 /669. BD*( 1) C 16 - H 30 0.26 1.11 0.021 + 36. BD ( 1) C 15 - C 16 /670. BD*( 1) C 17 - H 31 1.35 1.11 0.049 + 37. BD ( 1) C 15 - H 29 /404. RY*( 1) C 14 0.98 2.02 0.056 + 37. BD ( 1) C 15 - H 29 /456. RY*( 1) C 16 0.98 2.02 0.056 + 37. BD ( 1) C 15 - H 29 /605. RY*( 1) H 29 0.28 1.44 0.025 + 37. BD ( 1) C 15 - H 29 /660. BD*( 1) C 13 - C 14 2.08 1.07 0.060 + 37. BD ( 1) C 15 - H 29 /667. BD*( 1) C 16 - C 17 2.08 1.07 0.060 + 38. BD ( 1) C 16 - C 17 /352. RY*( 1) C 12 0.69 2.08 0.048 + 38. BD ( 1) C 16 - C 17 /430. RY*( 1) C 15 0.41 2.24 0.038 + 38. BD ( 1) C 16 - C 17 /431. RY*( 2) C 15 0.37 2.32 0.037 + 38. BD ( 1) C 16 - C 17 /654. BD*( 1) C 11 - C 12 1.97 1.16 0.060 + 38. BD ( 1) C 16 - C 17 /659. BD*( 1) C 12 - C 17 0.99 1.23 0.044 + 38. BD ( 1) C 16 - C 17 /665. BD*( 1) C 15 - C 16 0.81 1.25 0.040 + 38. BD ( 1) C 16 - C 17 /666. BD*( 1) C 15 - H 29 1.32 1.12 0.049 + 38. BD ( 1) C 16 - C 17 /669. BD*( 1) C 16 - H 30 0.26 1.11 0.022 + 38. BD ( 1) C 16 - C 17 /670. BD*( 1) C 17 - H 31 0.28 1.11 0.022 + 39. BD ( 2) C 16 - C 17 /432. RY*( 3) C 15 0.62 0.71 0.029 + 39. BD ( 2) C 16 - C 17 /658. BD*( 2) C 12 - C 13 9.41 0.28 0.065 + 39. BD ( 2) C 16 - C 17 /663. BD*( 2) C 14 - C 15 10.61 0.28 0.068 + 40. BD ( 1) C 16 - H 30 /430. RY*( 1) C 15 0.83 2.05 0.052 + 40. BD ( 1) C 16 - H 30 /482. RY*( 1) C 17 1.10 2.11 0.061 + 40. BD ( 1) C 16 - H 30 /605. RY*( 1) H 29 0.26 1.44 0.025 + 40. BD ( 1) C 16 - H 30 /610. RY*( 1) H 30 0.29 1.63 0.028 + 40. BD ( 1) C 16 - H 30 /615. RY*( 1) H 31 0.28 1.19 0.023 + 40. BD ( 1) C 16 - H 30 /659. BD*( 1) C 12 - C 17 2.36 1.04 0.063 + 40. BD ( 1) C 16 - H 30 /662. BD*( 1) C 14 - C 15 2.04 1.06 0.059 + 41. BD ( 1) C 17 - H 31 /352. RY*( 1) C 12 0.91 1.89 0.053 + 41. BD ( 1) C 17 - H 31 /456. RY*( 1) C 16 0.55 2.02 0.042 + 41. BD ( 1) C 17 - H 31 /657. BD*( 1) C 12 - C 13 2.49 1.04 0.064 + 41. BD ( 1) C 17 - H 31 /665. BD*( 1) C 15 - C 16 2.09 1.06 0.060 + 42. BD ( 1) C 18 - C 19 /248. RY*( 1) C 8 0.54 2.10 0.043 + 42. BD ( 1) C 18 - C 19 /250. RY*( 3) C 8 0.27 1.90 0.029 + 42. BD ( 1) C 18 - C 19 /326. RY*( 1) C 11 0.58 2.13 0.044 + 42. BD ( 1) C 18 - C 19 /327. RY*( 2) C 11 0.27 1.94 0.029 + 42. BD ( 1) C 18 - C 19 /631. BD*( 1) C 1 - C 8 1.48 1.28 0.055 + 42. BD ( 1) C 18 - C 19 /648. BD*( 1) C 8 - C 19 0.85 1.21 0.041 + 42. BD ( 1) C 18 - C 19 /654. BD*( 1) C 11 - C 12 1.89 1.16 0.059 + 42. BD ( 1) C 18 - C 19 /655. BD*( 1) C 11 - C 18 1.00 1.24 0.044 + 42. BD ( 1) C 18 - C 19 /672. BD*( 1) C 18 - H 32 0.29 1.12 0.023 + 42. BD ( 1) C 18 - C 19 /673. BD*( 1) C 19 - H 33 0.30 1.13 0.023 + 43. BD ( 1) C 18 - H 32 /326. RY*( 1) C 11 1.27 1.93 0.063 + 43. BD ( 1) C 18 - H 32 /328. RY*( 3) C 11 0.36 2.40 0.037 + 43. BD ( 1) C 18 - H 32 /329. RY*( 4) C 11 0.41 2.27 0.039 + 43. BD ( 1) C 18 - H 32 /534. RY*( 1) C 19 0.93 1.99 0.055 + 43. BD ( 1) C 18 - H 32 /537. RY*( 4) C 19 0.38 2.21 0.037 + 43. BD ( 1) C 18 - H 32 /625. RY*( 1) H 33 0.25 2.02 0.029 + 43. BD ( 1) C 18 - H 32 /648. BD*( 1) C 8 - C 19 2.44 1.01 0.063 + 43. BD ( 1) C 18 - H 32 /652. BD*( 1) C 10 - C 11 2.53 1.04 0.065 + 44. BD ( 1) C 19 - H 33 /248. RY*( 1) C 8 1.13 1.90 0.059 + 44. BD ( 1) C 19 - H 33 /508. RY*( 1) C 18 1.11 2.06 0.061 + 44. BD ( 1) C 19 - H 33 /647. BD*( 1) C 8 - C 9 2.32 1.01 0.061 + 44. BD ( 1) C 19 - H 33 /655. BD*( 1) C 11 - C 18 2.42 1.04 0.063 + 45. CR ( 1) C 1 / 64. LP*( 1) C 1 1.99 10.03 0.189 + 45. CR ( 1) C 1 / 92. RY*( 1) C 2 0.70 11.41 0.113 + 45. CR ( 1) C 1 /248. RY*( 1) C 8 0.70 11.42 0.113 + 45. CR ( 1) C 1 /632. BD*( 2) C 1 - C 8 0.44 10.11 0.086 + 45. CR ( 1) C 1 /633. BD*( 1) C 2 - C 3 0.33 10.54 0.075 + 45. CR ( 1) C 1 /635. BD*( 1) C 2 - C 7 0.43 10.54 0.086 + 45. CR ( 1) C 1 /647. BD*( 1) C 8 - C 9 0.34 10.54 0.076 + 45. CR ( 1) C 1 /648. BD*( 1) C 8 - C 19 0.45 10.54 0.087 + 46. CR ( 1) C 2 / 64. LP*( 1) C 1 0.45 10.03 0.090 + 46. CR ( 1) C 2 / 67. RY*( 2) C 1 0.43 11.08 0.087 + 46. CR ( 1) C 2 /119. RY*( 2) C 3 0.42 11.40 0.087 + 46. CR ( 1) C 2 /223. RY*( 2) C 7 0.43 11.43 0.089 + 46. CR ( 1) C 2 /225. RY*( 4) C 7 0.26 11.51 0.069 + 46. CR ( 1) C 2 /631. BD*( 1) C 1 - C 8 0.82 10.60 0.118 + 47. CR ( 1) C 3 / 92. RY*( 1) C 2 0.29 11.39 0.073 + 47. CR ( 1) C 3 /145. RY*( 2) C 4 0.75 11.37 0.117 + 47. CR ( 1) C 3 /561. RY*( 2) H 20 0.28 12.31 0.073 + 47. CR ( 1) C 3 /630. BD*( 1) C 1 - C 2 0.44 10.58 0.087 + 47. CR ( 1) C 3 /635. BD*( 1) C 2 - C 7 0.25 10.52 0.065 + 47. CR ( 1) C 3 /638. BD*( 1) C 4 - C 5 0.30 10.56 0.071 + 48. CR ( 1) C 4 /119. RY*( 2) C 3 0.49 11.38 0.094 + 48. CR ( 1) C 4 /171. RY*( 2) C 5 0.46 11.60 0.093 + 48. CR ( 1) C 4 /566. RY*( 2) H 21 0.28 11.78 0.073 + 48. CR ( 1) C 4 /633. BD*( 1) C 2 - C 3 0.32 10.52 0.074 + 49. CR ( 1) C 5 /145. RY*( 2) C 4 0.50 11.37 0.095 + 49. CR ( 1) C 5 /197. RY*( 2) C 6 0.43 11.56 0.089 + 49. CR ( 1) C 5 /200. RY*( 5) C 6 0.25 11.20 0.067 + 49. CR ( 1) C 5 /571. RY*( 2) H 22 0.28 11.79 0.073 + 49. CR ( 1) C 5 /636. BD*( 1) C 3 - C 4 0.28 10.58 0.069 + 49. CR ( 1) C 5 /643. BD*( 1) C 6 - C 7 0.27 10.58 0.068 + 50. CR ( 1) C 6 /171. RY*( 2) C 5 0.45 11.60 0.091 + 50. CR ( 1) C 6 /174. RY*( 5) C 5 0.33 11.44 0.078 + 50. CR ( 1) C 6 /223. RY*( 2) C 7 0.54 11.41 0.099 + 50. CR ( 1) C 6 /635. BD*( 1) C 2 - C 7 0.30 10.52 0.072 + 51. CR ( 1) C 7 / 93. RY*( 2) C 2 0.72 11.46 0.115 + 51. CR ( 1) C 7 /197. RY*( 2) C 6 0.51 11.56 0.097 + 51. CR ( 1) C 7 /199. RY*( 4) C 6 0.37 11.47 0.082 + 51. CR ( 1) C 7 /630. BD*( 1) C 1 - C 2 0.34 10.57 0.076 + 51. CR ( 1) C 7 /633. BD*( 1) C 2 - C 3 0.28 10.52 0.069 + 51. CR ( 1) C 7 /641. BD*( 1) C 5 - C 6 0.29 10.56 0.071 + 52. CR ( 1) C 8 / 64. LP*( 1) C 1 0.47 10.03 0.092 + 52. CR ( 1) C 8 / 67. RY*( 2) C 1 0.32 11.08 0.075 + 52. CR ( 1) C 8 /275. RY*( 2) C 9 0.41 11.24 0.086 + 52. CR ( 1) C 8 /535. RY*( 2) C 19 0.44 11.38 0.089 + 52. CR ( 1) C 8 /630. BD*( 1) C 1 - C 2 0.84 10.59 0.120 + 53. CR ( 1) C 9 /248. RY*( 1) C 8 0.30 11.41 0.074 + 53. CR ( 1) C 9 /250. RY*( 3) C 8 0.29 11.21 0.072 + 53. CR ( 1) C 9 /301. RY*( 2) C 10 0.84 11.30 0.123 + 53. CR ( 1) C 9 /586. RY*( 2) H 25 0.29 12.33 0.076 + 53. CR ( 1) C 9 /631. BD*( 1) C 1 - C 8 0.45 10.59 0.088 + 53. CR ( 1) C 9 /652. BD*( 1) C 10 - C 11 0.35 10.55 0.078 + 54. CR ( 1) C 10 /275. RY*( 2) C 9 0.80 11.22 0.120 + 54. CR ( 1) C 10 /327. RY*( 2) C 11 0.57 11.24 0.101 + 54. CR ( 1) C 10 /647. BD*( 1) C 8 - C 9 0.34 10.52 0.076 + 54. CR ( 1) C 10 /654. BD*( 1) C 11 - C 12 0.40 10.47 0.082 + 54. CR ( 1) C 10 /655. BD*( 1) C 11 - C 18 0.27 10.54 0.067 + 55. CR ( 1) C 11 /301. RY*( 2) C 10 0.39 11.30 0.084 + 55. CR ( 1) C 11 /352. RY*( 1) C 12 0.50 11.40 0.096 + 55. CR ( 1) C 11 /509. RY*( 2) C 18 0.40 11.41 0.086 + 55. CR ( 1) C 11 /649. BD*( 1) C 9 - C 10 0.27 10.60 0.068 + 55. CR ( 1) C 11 /657. BD*( 1) C 12 - C 13 0.28 10.55 0.070 + 55. CR ( 1) C 11 /659. BD*( 1) C 12 - C 17 0.28 10.55 0.069 + 55. CR ( 1) C 11 /671. BD*( 1) C 18 - C 19 0.27 10.60 0.067 + 56. CR ( 1) C 12 /326. RY*( 1) C 11 0.47 11.44 0.093 + 56. CR ( 1) C 12 /379. RY*( 2) C 13 0.43 11.42 0.088 + 56. CR ( 1) C 12 /483. RY*( 2) C 17 0.42 11.43 0.088 + 56. CR ( 1) C 12 /652. BD*( 1) C 10 - C 11 0.28 10.55 0.069 + 56. CR ( 1) C 12 /655. BD*( 1) C 11 - C 18 0.28 10.55 0.070 + 56. CR ( 1) C 12 /660. BD*( 1) C 13 - C 14 0.26 10.58 0.066 + 56. CR ( 1) C 12 /667. BD*( 1) C 16 - C 17 0.26 10.58 0.067 + 57. CR ( 1) C 13 /352. RY*( 1) C 12 0.27 11.39 0.070 + 57. CR ( 1) C 13 /353. RY*( 2) C 12 0.54 11.21 0.098 + 57. CR ( 1) C 13 /405. RY*( 2) C 14 0.76 11.35 0.117 + 57. CR ( 1) C 13 /596. RY*( 2) H 27 0.26 12.32 0.071 + 57. CR ( 1) C 13 /654. BD*( 1) C 11 - C 12 0.41 10.47 0.083 + 57. CR ( 1) C 13 /659. BD*( 1) C 12 - C 17 0.29 10.55 0.070 + 57. CR ( 1) C 13 /662. BD*( 1) C 14 - C 15 0.28 10.56 0.069 + 58. CR ( 1) C 14 /379. RY*( 2) C 13 0.53 11.42 0.098 + 58. CR ( 1) C 14 /431. RY*( 2) C 15 0.45 11.63 0.091 + 58. CR ( 1) C 14 /433. RY*( 4) C 15 0.34 11.42 0.079 + 58. CR ( 1) C 14 /601. RY*( 2) H 28 0.27 11.74 0.071 + 58. CR ( 1) C 14 /657. BD*( 1) C 12 - C 13 0.31 10.55 0.073 + 58. CR ( 1) C 14 /665. BD*( 1) C 15 - C 16 0.25 10.56 0.065 + 59. CR ( 1) C 15 /405. RY*( 2) C 14 0.51 11.35 0.096 + 59. CR ( 1) C 15 /457. RY*( 2) C 16 0.51 11.35 0.096 + 59. CR ( 1) C 15 /606. RY*( 2) H 29 0.28 11.79 0.073 + 59. CR ( 1) C 15 /660. BD*( 1) C 13 - C 14 0.28 10.57 0.068 + 59. CR ( 1) C 15 /667. BD*( 1) C 16 - C 17 0.28 10.57 0.068 + 60. CR ( 1) C 16 /431. RY*( 2) C 15 0.45 11.63 0.091 + 60. CR ( 1) C 16 /483. RY*( 2) C 17 0.53 11.42 0.098 + 60. CR ( 1) C 16 /611. RY*( 2) H 30 0.27 11.74 0.072 + 60. CR ( 1) C 16 /659. BD*( 1) C 12 - C 17 0.31 10.55 0.073 + 60. CR ( 1) C 16 /662. BD*( 1) C 14 - C 15 0.25 10.56 0.065 + 61. CR ( 1) C 17 /352. RY*( 1) C 12 0.27 11.39 0.070 + 61. CR ( 1) C 17 /353. RY*( 2) C 12 0.54 11.21 0.098 + 61. CR ( 1) C 17 /457. RY*( 2) C 16 0.76 11.34 0.118 + 61. CR ( 1) C 17 /654. BD*( 1) C 11 - C 12 0.41 10.47 0.083 + 61. CR ( 1) C 17 /657. BD*( 1) C 12 - C 13 0.29 10.55 0.070 + 61. CR ( 1) C 17 /665. BD*( 1) C 15 - C 16 0.28 10.56 0.069 + 62. CR ( 1) C 18 /326. RY*( 1) C 11 0.26 11.44 0.068 + 62. CR ( 1) C 18 /327. RY*( 2) C 11 0.56 11.24 0.100 + 62. CR ( 1) C 18 /535. RY*( 2) C 19 0.67 11.36 0.110 + 62. CR ( 1) C 18 /648. BD*( 1) C 8 - C 19 0.32 10.52 0.074 + 62. CR ( 1) C 18 /652. BD*( 1) C 10 - C 11 0.27 10.54 0.068 + 62. CR ( 1) C 18 /654. BD*( 1) C 11 - C 12 0.40 10.47 0.083 + 63. CR ( 1) C 19 /249. RY*( 2) C 8 0.72 11.49 0.115 + 63. CR ( 1) C 19 /509. RY*( 2) C 18 0.58 11.40 0.103 + 63. CR ( 1) C 19 /631. BD*( 1) C 1 - C 8 0.35 10.58 0.077 + 63. CR ( 1) C 19 /647. BD*( 1) C 8 - C 9 0.27 10.52 0.067 + 63. CR ( 1) C 19 /655. BD*( 1) C 11 - C 18 0.35 10.54 0.077 + 64. LP*( 1) C 1 / 66. RY*( 1) C 1 0.29 0.99 0.064 + 64. LP*( 1) C 1 /630. BD*( 1) C 1 - C 2 0.50 0.56 0.062 + 64. LP*( 1) C 1 /631. BD*( 1) C 1 - C 8 0.46 0.57 0.060 + 64. LP*( 1) C 1 /633. BD*( 1) C 2 - C 3 0.54 0.51 0.061 + 64. LP*( 1) C 1 /634. BD*( 2) C 2 - C 3 31.45 0.03 0.069 + 64. LP*( 1) C 1 /635. BD*( 1) C 2 - C 7 0.27 0.51 0.043 + 64. LP*( 1) C 1 /647. BD*( 1) C 8 - C 9 1.35 0.51 0.095 + 64. LP*( 1) C 1 /648. BD*( 1) C 8 - C 19 0.82 0.51 0.074 + 65. LP*( 1) C 19 /510. RY*( 3) C 18 0.26 0.76 0.028 + 65. LP*( 1) C 19 /514. RY*( 7) C 18 0.29 2.87 0.057 + 65. LP*( 1) C 19 /536. RY*( 3) C 19 0.92 0.78 0.053 + 65. LP*( 1) C 19 /632. BD*( 2) C 1 - C 8 7.21 0.17 0.064 + 65. LP*( 1) C 19 /650. BD*( 2) C 9 - C 10 0.33 0.13 0.011 + 65. LP*( 1) C 19 /656. BD*( 2) C 11 - C 18 24.66 0.13 0.094 + 632. BD*( 2) C 1 - C 8 /633. BD*( 1) C 2 - C 3 0.42 0.42 0.066 + 632. BD*( 2) C 1 - C 8 /635. BD*( 1) C 2 - C 7 0.27 0.43 0.053 + 634. BD*( 2) C 2 - C 3 /120. RY*( 3) C 3 1.03 0.82 0.082 + 634. BD*( 2) C 2 - C 3 /632. BD*( 2) C 1 - C 8 8.41 0.05 0.053 + 634. BD*( 2) C 2 - C 3 /644. BD*( 2) C 6 - C 7 84.81 0.01 0.072 + 639. BD*( 2) C 4 - C 5 /146. RY*( 3) C 4 0.86 0.49 0.067 + 639. BD*( 2) C 4 - C 5 /173. RY*( 4) C 5 1.23 0.47 0.079 + 644. BD*( 2) C 6 - C 7 /198. RY*( 3) C 6 0.61 0.47 0.062 + 644. BD*( 2) C 6 - C 7 /224. RY*( 3) C 7 0.30 0.63 0.050 + 650. BD*( 2) C 9 - C 10 /302. RY*( 3) C 10 0.31 0.61 0.051 + 650. BD*( 2) C 9 - C 10 /632. BD*( 2) C 1 - C 8 6.92 0.04 0.051 + 656. BD*( 2) C 11 - C 18 /510. RY*( 3) C 18 0.74 0.63 0.067 + 656. BD*( 2) C 11 - C 18 /657. BD*( 1) C 12 - C 13 0.28 0.49 0.035 + 656. BD*( 2) C 11 - C 18 /659. BD*( 1) C 12 - C 17 0.25 0.49 0.034 + 658. BD*( 2) C 12 - C 13 /380. RY*( 3) C 13 1.02 0.63 0.075 + 658. BD*( 2) C 12 - C 13 /655. BD*( 1) C 11 - C 18 0.26 0.49 0.033 + 663. BD*( 2) C 14 - C 15 /406. RY*( 3) C 14 1.03 0.48 0.069 + 663. BD*( 2) C 14 - C 15 /432. RY*( 3) C 15 1.21 0.43 0.071 + 668. BD*( 2) C 16 - C 17 /458. RY*( 3) C 16 1.02 0.47 0.069 + 668. BD*( 2) C 16 - C 17 /484. RY*( 3) C 17 0.51 0.58 0.054 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (C19H14) + 1. BD ( 1) C 1 - C 2 0.99042 -0.70833 249(v),643(v),636(v),635(g) + 648(v),633(g),222(v),118(v) + 248(v),631(g) + 2. BD ( 1) C 1 - C 8 0.99059 -0.71228 93(v),671(v),648(g),649(v) + 635(v),647(g),534(v),274(v) + 92(v) + 3. BD ( 2) C 1 - C 8 0.70939 -0.22060 65(v),650(v),632(g),536(v) + 634(v),276(v),635(v),633(v) + 4. BD ( 1) C 2 - C 3 0.97707 -0.68354 64(v),632(v),640(v),630(g) + 646(v),635(g),631(v),636(g) + 144(v),222(v),145(v) + 5. BD ( 2) C 2 - C 3 0.78036 -0.24329 64(v),644(v),632(v),639(v) + 224(v),634(g),146(v) + 6. BD ( 1) C 2 - C 7 0.98474 -0.68595 631(v),645(v),637(v),633(g) + 630(g),643(g),66(v),196(v) + 197(v),118(v) + 7. BD ( 1) C 3 - C 4 0.99043 -0.71477 630(v),642(v),633(g),638(g) + 92(v),170(v),93(v),171(v) + 637(g),640(g) + 8. BD ( 1) C 3 - H 20 0.98969 -0.52204 635(v),638(v),92(v),144(v) + 9. BD ( 1) C 4 - C 5 0.99148 -0.70365 637(v),645(v),636(g),119(v) + 641(g),196(v),118(v),197(v) + 642(g) + 10. BD ( 2) C 4 - C 5 0.79558 -0.24750 634(v),644(v),198(v),123(v) + 639(g) + 11. BD ( 1) C 4 - H 21 0.98725 -0.52088 633(v),641(v),118(v),170(v) + 565(g),560(r),570(r) + 12. BD ( 1) C 5 - C 6 0.99151 -0.70350 646(v),640(v),643(g),223(v) + 638(g),145(v),222(v),144(v) + 642(g) + 13. BD ( 1) C 5 - H 22 0.98918 -0.51972 636(v),643(v),144(v),196(v) + 570(g) + 14. BD ( 1) C 6 - C 7 0.99182 -0.71367 630(v),642(v),635(g),641(g) + 92(v),94(v),171(v),170(v) + 646(g),645(g) + 15. BD ( 2) C 6 - C 7 0.82651 -0.25200 639(v),634(v),173(v) + 16. BD ( 1) C 6 - H 23 0.98812 -0.52063 635(v),638(v),222(v),170(v) + 17. BD ( 1) C 7 - H 24 0.98850 -0.51645 633(v),641(v),92(v),196(v) + 575(r),580(g) + 18. BD ( 1) C 8 - C 9 0.97626 -0.68141 64(v),653(v),631(g),673(v) + 648(g),630(v),649(g),301(v) + 300(v),534(v),67(v) + 19. BD ( 1) C 8 - C 19 0.98422 -0.68367 630(v),672(v),651(v),631(g) + 647(g),671(g),509(v),64(v) + 508(v),66(v) + 20. BD ( 1) C 9 - C 10 0.98984 -0.71751 654(v),631(v),652(g),647(g) + 326(v),248(v),249(v),651(g) + 653(g),327(v) + 21. BD ( 2) C 9 - C 10 0.83854 -0.25451 656(v),632(v),333(v),650(g) + 22. BD ( 1) C 9 - H 25 0.98948 -0.52124 652(v),648(v),300(v),248(v) + 23. BD ( 1) C 10 - C 11 0.98752 -0.69358 672(v),651(v),657(v),649(g) + 655(g),353(v),654(g),275(v) + 274(v),508(v) + 24. BD ( 1) C 10 - H 26 0.98714 -0.52095 647(v),655(v),326(v),274(v) + 25. BD ( 1) C 11 - C 12 0.98641 -0.65158 667(v),660(v),649(v),671(v) + 657(g),655(g),659(g),652(g) + 300(v),482(v),378(v),508(v) + 26. BD ( 1) C 11 - C 18 0.98758 -0.69340 653(v),673(v),659(v),652(g) + 671(g),353(v),654(g),535(v) + 534(v),300(v) + 27. BD ( 2) C 11 - C 18 0.78045 -0.24313 65(v),650(v),658(v),302(v) + 659(v),657(v),539(v) + 28. BD ( 1) C 12 - C 13 0.98736 -0.69606 670(v),664(v),652(v),659(g) + 660(g),327(v),654(g),404(v) + 482(v),405(v),656(v) + 29. BD ( 2) C 12 - C 13 0.81235 -0.24863 668(v),663(v),656(v),484(v) + 652(v),406(v),655(v) + 30. BD ( 1) C 12 - C 17 0.98731 -0.69632 661(v),669(v),655(v),657(g) + 667(g),327(v),654(g),456(v) + 378(v),457(v),656(v) + 31. BD ( 1) C 13 - C 14 0.99097 -0.70777 654(v),666(v),657(g),662(g) + 352(v),430(v),431(v),661(g) + 664(g),355(v) + 32. BD ( 1) C 13 - H 27 0.98899 -0.51982 659(v),662(v),352(v),404(v) + 33. BD ( 1) C 14 - C 15 0.99145 -0.70526 669(v),661(v),660(g),665(g) + 379(v),457(v),378(v),456(v) + 666(g),664(g) + 34. BD ( 2) C 14 - C 15 0.82383 -0.25176 658(v),668(v),458(v) + 35. BD ( 1) C 14 - H 28 0.98863 -0.51893 657(v),665(v),378(v),430(v) + 600(g),595(r),605(r) + 36. BD ( 1) C 15 - C 16 0.99144 -0.70530 670(v),664(v),667(g),662(g) + 483(v),405(v),482(v),404(v) + 666(g),669(g) + 37. BD ( 1) C 15 - H 29 0.98897 -0.51957 667(v),660(v),404(v),456(v) + 605(g) + 38. BD ( 1) C 16 - C 17 0.99098 -0.70788 654(v),666(v),659(g),665(g) + 352(v),430(v),431(v),670(g) + 669(g) + 39. BD ( 2) C 16 - C 17 0.83202 -0.25296 663(v),658(v),432(v) + 40. BD ( 1) C 16 - H 30 0.98863 -0.51903 659(v),662(v),482(v),430(v) + 610(g),615(r),605(r) + 41. BD ( 1) C 17 - H 31 0.98899 -0.52003 657(v),665(v),352(v),456(v) + 42. BD ( 1) C 18 - C 19 0.99125 -0.71646 654(v),631(v),655(g),648(g) + 326(v),248(v),673(g),672(g) + 327(v),250(v) + 43. BD ( 1) C 18 - H 32 0.98694 -0.51867 652(v),648(v),326(v),534(v) + 329(v),537(v),328(v),625(r) + 44. BD ( 1) C 19 - H 33 0.98821 -0.51581 655(v),647(v),248(v),508(v) + 45. CR ( 1) C 1 0.99916 -10.04174 64(g),248(v),92(v),632(g) + 648(v),635(v),647(v),633(v) + 46. CR ( 1) C 2 0.99950 -10.04051 631(v),64(v),223(v),67(v) + 119(v),225(v) + 47. CR ( 1) C 3 0.99954 -10.02654 145(v),630(v),638(v),92(v) + 561(v),635(v) + 48. CR ( 1) C 4 0.99959 -10.02465 119(v),171(v),633(v),566(v) + 49. CR ( 1) C 5 0.99960 -10.02428 145(v),197(v),571(v),636(v) + 643(v),200(v) + 50. CR ( 1) C 6 0.99960 -10.02406 223(v),171(v),174(v),635(v) + 51. CR ( 1) C 7 0.99955 -10.02431 93(v),197(v),199(v),630(v) + 641(v),633(v) + 52. CR ( 1) C 8 0.99950 -10.03950 630(v),64(v),535(v),275(v) + 67(v) + 53. CR ( 1) C 9 0.99954 -10.02611 301(v),631(v),652(v),248(v) + 250(v),586(v) + 54. CR ( 1) C 10 0.99955 -10.02297 275(v),327(v),654(v),647(v) + 655(v) + 55. CR ( 1) C 11 0.99953 -10.03007 352(v),509(v),301(v),657(v) + 659(v),649(v),671(v) + 56. CR ( 1) C 12 0.99953 -10.02961 326(v),379(v),483(v),655(v) + 652(v),667(v),660(v) + 57. CR ( 1) C 13 0.99955 -10.02076 405(v),353(v),654(v),659(v) + 662(v),352(v),596(v) + 58. CR ( 1) C 14 0.99960 -10.02205 379(v),431(v),433(v),657(v) + 601(v),665(v) + 59. CR ( 1) C 15 0.99959 -10.02140 405(v),457(v),606(v),667(v) + 660(v) + 60. CR ( 1) C 16 0.99960 -10.02210 483(v),431(v),659(v),611(v) + 662(v) + 61. CR ( 1) C 17 0.99955 -10.02088 457(v),353(v),654(v),657(v) + 665(v),352(v) + 62. CR ( 1) C 18 0.99956 -10.02222 535(v),327(v),654(v),648(v) + 652(v),326(v) + 63. CR ( 1) C 19 0.99955 -10.02390 249(v),509(v),655(v),631(v) + 647(v) + 64. LP*( 1) C 1 0.10885 -0.01236 634(v),647(v),648(v),633(v) + 630(g),631(g),66(g) + 65. LP*( 1) C 19 0.41116 -0.09830 656(v),632(v),536(g),514(v) + 510(v),650(r) + 66. RY*( 1) C 1 0.00160 0.98058 + 67. RY*( 2) C 1 0.00121 1.04335 + 68. RY*( 3) C 1 0.00051 0.81270 + 69. RY*( 4) C 1 0.00012 1.97001 + 70. RY*( 5) C 1 0.00010 2.44268 + 71. RY*( 6) C 1 0.00006 1.97481 + 72. RY*( 7) C 1 0.00005 2.38789 + 73. RY*( 8) C 1 0.00004 2.36676 + 74. RY*( 9) C 1 0.00003 2.06008 + 75. RY*( 10) C 1 0.00001 3.00678 + 76. RY*( 11) C 1 0.00001 2.93490 + 77. RY*( 12) C 1 0.00001 2.95532 + 78. RY*( 13) C 1 0.00001 2.90483 + 79. RY*( 14) C 1 0.00001 2.89861 + 80. RY*( 15) C 1 0.00000 21.18554 + 81. RY*( 16) C 1 0.00001 3.36570 + 82. RY*( 17) C 1 0.00001 3.52203 + 83. RY*( 18) C 1 0.00000 3.36836 + 84. RY*( 19) C 1 0.00000 2.60175 + 85. RY*( 20) C 1 0.00000 3.23130 + 86. RY*( 21) C 1 0.00001 3.73064 + 87. RY*( 22) C 1 0.00000 3.00799 + 88. RY*( 23) C 1 0.00000 3.51458 + 89. RY*( 24) C 1 0.00001 3.36162 + 90. RY*( 25) C 1 0.00001 3.54597 + 91. RY*( 26) C 1 0.00001 3.60603 + 92. RY*( 1) C 2 0.00348 1.36822 + 93. RY*( 2) C 2 0.00165 1.43455 + 94. RY*( 3) C 2 0.00063 1.93119 + 95. RY*( 4) C 2 0.00054 1.36372 + 96. RY*( 5) C 2 0.00046 1.64771 + 97. RY*( 6) C 2 0.00031 1.63212 + 98. RY*( 7) C 2 0.00019 2.95231 + 99. RY*( 8) C 2 0.00012 1.71042 + 100. RY*( 9) C 2 0.00010 1.85615 + 101. RY*( 10) C 2 0.00006 2.22053 + 102. RY*( 11) C 2 0.00005 2.14007 + 103. RY*( 12) C 2 0.00006 1.98668 + 104. RY*( 13) C 2 0.00004 2.58573 + 105. RY*( 14) C 2 0.00002 2.59340 + 106. RY*( 15) C 2 0.00000 2.65760 + 107. RY*( 16) C 2 0.00000 21.25142 + 108. RY*( 17) C 2 0.00000 1.50188 + 109. RY*( 18) C 2 0.00001 3.10711 + 110. RY*( 19) C 2 0.00000 1.74825 + 111. RY*( 20) C 2 0.00000 3.49159 + 112. RY*( 21) C 2 0.00000 3.53503 + 113. RY*( 22) C 2 0.00000 3.42227 + 114. RY*( 23) C 2 0.00000 3.54933 + 115. RY*( 24) C 2 0.00000 3.50629 + 116. RY*( 25) C 2 0.00000 3.91707 + 117. RY*( 26) C 2 0.00000 4.03726 + 118. RY*( 1) C 3 0.00239 1.60025 + 119. RY*( 2) C 3 0.00091 1.35602 + 120. RY*( 3) C 3 0.00067 0.83468 + 121. RY*( 4) C 3 0.00053 1.53760 + 122. RY*( 5) C 3 0.00034 1.54458 + 123. RY*( 6) C 3 0.00025 2.38134 + 124. RY*( 7) C 3 0.00015 1.76251 + 125. RY*( 8) C 3 0.00009 1.46128 + 126. RY*( 9) C 3 0.00005 2.39529 + 127. RY*( 10) C 3 0.00003 3.03561 + 128. RY*( 11) C 3 0.00001 3.00514 + 129. RY*( 12) C 3 0.00001 1.96915 + 130. RY*( 13) C 3 0.00001 2.43227 + 131. RY*( 14) C 3 0.00000 1.31267 + 132. RY*( 15) C 3 0.00000 2.63977 + 133. RY*( 16) C 3 0.00001 2.00130 + 134. RY*( 17) C 3 0.00000 2.41503 + 135. RY*( 18) C 3 0.00001 3.41052 + 136. RY*( 19) C 3 0.00000 3.07155 + 137. RY*( 20) C 3 0.00000 3.40007 + 138. RY*( 21) C 3 0.00000 3.33465 + 139. RY*( 22) C 3 0.00000 3.46073 + 140. RY*( 23) C 3 0.00000 3.51914 + 141. RY*( 24) C 3 0.00000 3.41704 + 142. RY*( 25) C 3 0.00000 21.30233 + 143. RY*( 26) C 3 0.00000 3.93376 + 144. RY*( 1) C 4 0.00252 1.48996 + 145. RY*( 2) C 4 0.00099 1.34291 + 146. RY*( 3) C 4 0.00053 0.51841 + 147. RY*( 4) C 4 0.00046 1.17797 + 148. RY*( 5) C 4 0.00025 1.72904 + 149. RY*( 6) C 4 0.00011 3.17656 + 150. RY*( 7) C 4 0.00007 1.72183 + 151. RY*( 8) C 4 0.00003 2.05055 + 152. RY*( 9) C 4 0.00003 1.74891 + 153. RY*( 10) C 4 0.00004 2.93941 + 154. RY*( 11) C 4 0.00000 21.31838 + 155. RY*( 12) C 4 0.00000 1.32422 + 156. RY*( 13) C 4 0.00000 1.54587 + 157. RY*( 14) C 4 0.00000 1.60826 + 158. RY*( 15) C 4 0.00000 3.05666 + 159. RY*( 16) C 4 0.00000 1.83937 + 160. RY*( 17) C 4 0.00001 3.06764 + 161. RY*( 18) C 4 0.00001 1.91609 + 162. RY*( 19) C 4 0.00000 2.96963 + 163. RY*( 20) C 4 0.00000 3.40678 + 164. RY*( 21) C 4 0.00000 3.63506 + 165. RY*( 22) C 4 0.00000 3.30083 + 166. RY*( 23) C 4 0.00000 3.52735 + 167. RY*( 24) C 4 0.00000 3.57713 + 168. RY*( 25) C 4 0.00000 3.77318 + 169. RY*( 26) C 4 0.00000 3.96260 + 170. RY*( 1) C 5 0.00269 1.52425 + 171. RY*( 2) C 5 0.00111 1.57639 + 172. RY*( 3) C 5 0.00038 1.17350 + 173. RY*( 4) C 5 0.00038 0.49557 + 174. RY*( 5) C 5 0.00034 1.41168 + 175. RY*( 6) C 5 0.00020 3.23051 + 176. RY*( 7) C 5 0.00009 1.78667 + 177. RY*( 8) C 5 0.00004 2.02213 + 178. RY*( 9) C 5 0.00003 3.04963 + 179. RY*( 10) C 5 0.00000 21.37464 + 180. RY*( 11) C 5 0.00001 2.88755 + 181. RY*( 12) C 5 0.00000 1.32212 + 182. RY*( 13) C 5 0.00000 2.94727 + 183. RY*( 14) C 5 0.00000 1.32147 + 184. RY*( 15) C 5 0.00000 2.96557 + 185. RY*( 16) C 5 0.00001 2.02253 + 186. RY*( 17) C 5 0.00001 1.88713 + 187. RY*( 18) C 5 0.00001 2.19752 + 188. RY*( 19) C 5 0.00000 1.58167 + 189. RY*( 20) C 5 0.00000 3.37609 + 190. RY*( 21) C 5 0.00000 3.40853 + 191. RY*( 22) C 5 0.00000 3.45682 + 192. RY*( 23) C 5 0.00000 3.48730 + 193. RY*( 24) C 5 0.00000 3.53209 + 194. RY*( 25) C 5 0.00000 3.81187 + 195. RY*( 26) C 5 0.00000 3.83184 + 196. RY*( 1) C 6 0.00258 1.55495 + 197. RY*( 2) C 6 0.00114 1.53421 + 198. RY*( 3) C 6 0.00051 0.49607 + 199. RY*( 4) C 6 0.00040 1.44375 + 200. RY*( 5) C 6 0.00034 1.17269 + 201. RY*( 6) C 6 0.00011 3.19628 + 202. RY*( 7) C 6 0.00010 1.76020 + 203. RY*( 8) C 6 0.00004 2.05702 + 204. RY*( 9) C 6 0.00001 2.17445 + 205. RY*( 10) C 6 0.00002 2.10078 + 206. RY*( 11) C 6 0.00001 3.19823 + 207. RY*( 12) C 6 0.00000 1.37761 + 208. RY*( 13) C 6 0.00000 1.48235 + 209. RY*( 14) C 6 0.00000 1.83583 + 210. RY*( 15) C 6 0.00000 2.96445 + 211. RY*( 16) C 6 0.00001 1.73772 + 212. RY*( 17) C 6 0.00000 21.21348 + 213. RY*( 18) C 6 0.00001 2.23153 + 214. RY*( 19) C 6 0.00000 3.19887 + 215. RY*( 20) C 6 0.00000 3.40777 + 216. RY*( 21) C 6 0.00000 3.38424 + 217. RY*( 22) C 6 0.00000 3.47640 + 218. RY*( 23) C 6 0.00000 3.58963 + 219. RY*( 24) C 6 0.00000 3.34763 + 220. RY*( 25) C 6 0.00000 3.71838 + 221. RY*( 26) C 6 0.00000 3.99367 + 222. RY*( 1) C 7 0.00259 1.45897 + 223. RY*( 2) C 7 0.00095 1.39028 + 224. RY*( 3) C 7 0.00056 0.66395 + 225. RY*( 4) C 7 0.00047 1.46567 + 226. RY*( 5) C 7 0.00031 1.67969 + 227. RY*( 6) C 7 0.00022 2.53097 + 228. RY*( 7) C 7 0.00012 1.55053 + 229. RY*( 8) C 7 0.00005 1.80797 + 230. RY*( 9) C 7 0.00004 2.16786 + 231. RY*( 10) C 7 0.00000 20.97866 + 232. RY*( 11) C 7 0.00001 2.28621 + 233. RY*( 12) C 7 0.00001 3.03880 + 234. RY*( 13) C 7 0.00001 1.61795 + 235. RY*( 14) C 7 0.00001 1.60779 + 236. RY*( 15) C 7 0.00000 3.09081 + 237. RY*( 16) C 7 0.00000 1.88465 + 238. RY*( 17) C 7 0.00001 3.30939 + 239. RY*( 18) C 7 0.00001 1.83974 + 240. RY*( 19) C 7 0.00000 3.22071 + 241. RY*( 20) C 7 0.00000 3.39969 + 242. RY*( 21) C 7 0.00000 3.54901 + 243. RY*( 22) C 7 0.00000 3.24751 + 244. RY*( 23) C 7 0.00000 3.52504 + 245. RY*( 24) C 7 0.00000 3.58955 + 246. RY*( 25) C 7 0.00001 3.88778 + 247. RY*( 26) C 7 0.00001 4.10037 + 248. RY*( 1) C 8 0.00321 1.38237 + 249. RY*( 2) C 8 0.00170 1.47107 + 250. RY*( 3) C 8 0.00063 1.18737 + 251. RY*( 4) C 8 0.00052 2.23964 + 252. RY*( 5) C 8 0.00040 1.52970 + 253. RY*( 6) C 8 0.00033 1.53291 + 254. RY*( 7) C 8 0.00016 2.86269 + 255. RY*( 8) C 8 0.00012 1.91433 + 256. RY*( 9) C 8 0.00010 2.04037 + 257. RY*( 10) C 8 0.00007 1.60804 + 258. RY*( 11) C 8 0.00005 1.90510 + 259. RY*( 12) C 8 0.00004 2.60425 + 260. RY*( 13) C 8 0.00003 2.26946 + 261. RY*( 14) C 8 0.00002 2.52037 + 262. RY*( 15) C 8 0.00000 3.48347 + 263. RY*( 16) C 8 0.00001 1.44260 + 264. RY*( 17) C 8 0.00000 21.20966 + 265. RY*( 18) C 8 0.00001 2.98318 + 266. RY*( 19) C 8 0.00000 1.32284 + 267. RY*( 20) C 8 0.00000 3.55663 + 268. RY*( 21) C 8 0.00000 3.61067 + 269. RY*( 22) C 8 0.00000 3.47388 + 270. RY*( 23) C 8 0.00000 3.60179 + 271. RY*( 24) C 8 0.00000 3.78806 + 272. RY*( 25) C 8 0.00000 4.01100 + 273. RY*( 26) C 8 0.00000 4.04228 + 274. RY*( 1) C 9 0.00198 1.56129 + 275. RY*( 2) C 9 0.00091 1.19962 + 276. RY*( 3) C 9 0.00056 0.75431 + 277. RY*( 4) C 9 0.00044 1.39931 + 278. RY*( 5) C 9 0.00028 2.13082 + 279. RY*( 6) C 9 0.00021 1.74472 + 280. RY*( 7) C 9 0.00013 1.88589 + 281. RY*( 8) C 9 0.00006 2.41140 + 282. RY*( 9) C 9 0.00004 1.62615 + 283. RY*( 10) C 9 0.00004 2.38606 + 284. RY*( 11) C 9 0.00001 3.13912 + 285. RY*( 12) C 9 0.00001 1.98292 + 286. RY*( 13) C 9 0.00001 1.81263 + 287. RY*( 14) C 9 0.00001 2.48213 + 288. RY*( 15) C 9 0.00000 3.08658 + 289. RY*( 16) C 9 0.00001 2.36030 + 290. RY*( 17) C 9 0.00000 21.14333 + 291. RY*( 18) C 9 0.00001 1.88862 + 292. RY*( 19) C 9 0.00000 2.92851 + 293. RY*( 20) C 9 0.00000 3.45335 + 294. RY*( 21) C 9 0.00000 3.59168 + 295. RY*( 22) C 9 0.00000 3.30100 + 296. RY*( 23) C 9 0.00000 3.54891 + 297. RY*( 24) C 9 0.00000 3.67296 + 298. RY*( 25) C 9 0.00000 3.84746 + 299. RY*( 26) C 9 0.00001 3.90340 + 300. RY*( 1) C 10 0.00204 1.54833 + 301. RY*( 2) C 10 0.00089 1.27024 + 302. RY*( 3) C 10 0.00060 0.63928 + 303. RY*( 4) C 10 0.00039 1.51903 + 304. RY*( 5) C 10 0.00023 1.70661 + 305. RY*( 6) C 10 0.00013 2.10397 + 306. RY*( 7) C 10 0.00012 2.79984 + 307. RY*( 8) C 10 0.00008 1.33767 + 308. RY*( 9) C 10 0.00004 2.54334 + 309. RY*( 10) C 10 0.00004 1.83431 + 310. RY*( 11) C 10 0.00001 2.24367 + 311. RY*( 12) C 10 0.00002 2.01611 + 312. RY*( 13) C 10 0.00000 1.64485 + 313. RY*( 14) C 10 0.00000 21.47388 + 314. RY*( 15) C 10 0.00000 3.20696 + 315. RY*( 16) C 10 0.00001 2.14882 + 316. RY*( 17) C 10 0.00001 3.10471 + 317. RY*( 18) C 10 0.00001 1.84828 + 318. RY*( 19) C 10 0.00000 3.08065 + 319. RY*( 20) C 10 0.00000 3.48699 + 320. RY*( 21) C 10 0.00000 3.73023 + 321. RY*( 22) C 10 0.00000 3.26894 + 322. RY*( 23) C 10 0.00000 3.49222 + 323. RY*( 24) C 10 0.00000 3.64184 + 324. RY*( 25) C 10 0.00000 3.86401 + 325. RY*( 26) C 10 0.00000 3.86314 + 326. RY*( 1) C 11 0.00336 1.41387 + 327. RY*( 2) C 11 0.00222 1.21927 + 328. RY*( 3) C 11 0.00063 1.87875 + 329. RY*( 4) C 11 0.00056 1.74883 + 330. RY*( 5) C 11 0.00046 2.22644 + 331. RY*( 6) C 11 0.00030 2.27380 + 332. RY*( 7) C 11 0.00023 1.80539 + 333. RY*( 8) C 11 0.00022 2.08263 + 334. RY*( 9) C 11 0.00012 2.02260 + 335. RY*( 10) C 11 0.00009 1.63101 + 336. RY*( 11) C 11 0.00008 2.72610 + 337. RY*( 12) C 11 0.00004 2.99779 + 338. RY*( 13) C 11 0.00004 1.84003 + 339. RY*( 14) C 11 0.00002 2.95180 + 340. RY*( 15) C 11 0.00002 1.72142 + 341. RY*( 16) C 11 0.00001 2.93537 + 342. RY*( 17) C 11 0.00000 21.52742 + 343. RY*( 18) C 11 0.00001 1.61081 + 344. RY*( 19) C 11 0.00001 3.35499 + 345. RY*( 20) C 11 0.00000 3.44801 + 346. RY*( 21) C 11 0.00000 3.80636 + 347. RY*( 22) C 11 0.00000 3.48240 + 348. RY*( 23) C 11 0.00000 3.70799 + 349. RY*( 24) C 11 0.00000 3.70967 + 350. RY*( 25) C 11 0.00000 3.89410 + 351. RY*( 26) C 11 0.00000 3.97992 + 352. RY*( 1) C 12 0.00339 1.37050 + 353. RY*( 2) C 12 0.00221 1.19003 + 354. RY*( 3) C 12 0.00072 0.96678 + 355. RY*( 4) C 12 0.00052 1.95819 + 356. RY*( 5) C 12 0.00039 2.56731 + 357. RY*( 6) C 12 0.00027 2.93272 + 358. RY*( 7) C 12 0.00021 1.94566 + 359. RY*( 8) C 12 0.00021 1.64661 + 360. RY*( 9) C 12 0.00013 2.02904 + 361. RY*( 10) C 12 0.00010 1.92764 + 362. RY*( 11) C 12 0.00007 2.89558 + 363. RY*( 12) C 12 0.00007 2.74530 + 364. RY*( 13) C 12 0.00002 2.09341 + 365. RY*( 14) C 12 0.00003 2.64205 + 366. RY*( 15) C 12 0.00001 1.41558 + 367. RY*( 16) C 12 0.00000 21.34690 + 368. RY*( 17) C 12 0.00001 2.91335 + 369. RY*( 18) C 12 0.00000 2.35007 + 370. RY*( 19) C 12 0.00001 2.82292 + 371. RY*( 20) C 12 0.00000 3.45624 + 372. RY*( 21) C 12 0.00000 3.64848 + 373. RY*( 22) C 12 0.00000 3.48105 + 374. RY*( 23) C 12 0.00000 3.54734 + 375. RY*( 24) C 12 0.00000 3.43452 + 376. RY*( 25) C 12 0.00000 4.13335 + 377. RY*( 26) C 12 0.00001 4.27911 + 378. RY*( 1) C 13 0.00249 1.59409 + 379. RY*( 2) C 13 0.00090 1.39504 + 380. RY*( 3) C 13 0.00068 0.65915 + 381. RY*( 4) C 13 0.00044 1.63223 + 382. RY*( 5) C 13 0.00034 1.59430 + 383. RY*( 6) C 13 0.00020 2.87352 + 384. RY*( 7) C 13 0.00013 1.88500 + 385. RY*( 8) C 13 0.00008 1.56836 + 386. RY*( 9) C 13 0.00005 1.41399 + 387. RY*( 10) C 13 0.00003 2.37876 + 388. RY*( 11) C 13 0.00002 1.81997 + 389. RY*( 12) C 13 0.00001 1.90519 + 390. RY*( 13) C 13 0.00000 1.76307 + 391. RY*( 14) C 13 0.00001 1.29208 + 392. RY*( 15) C 13 0.00001 2.92587 + 393. RY*( 16) C 13 0.00000 21.34706 + 394. RY*( 17) C 13 0.00001 3.30334 + 395. RY*( 18) C 13 0.00000 2.96320 + 396. RY*( 19) C 13 0.00000 3.47767 + 397. RY*( 20) C 13 0.00000 3.32536 + 398. RY*( 21) C 13 0.00000 3.63725 + 399. RY*( 22) C 13 0.00000 3.39772 + 400. RY*( 23) C 13 0.00000 3.34806 + 401. RY*( 24) C 13 0.00000 3.41968 + 402. RY*( 25) C 13 0.00001 3.97946 + 403. RY*( 26) C 13 0.00000 4.04892 + 404. RY*( 1) C 14 0.00258 1.50199 + 405. RY*( 2) C 14 0.00101 1.32508 + 406. RY*( 3) C 14 0.00056 0.50354 + 407. RY*( 4) C 14 0.00039 1.20923 + 408. RY*( 5) C 14 0.00026 1.74684 + 409. RY*( 6) C 14 0.00016 3.26283 + 410. RY*( 7) C 14 0.00007 1.74108 + 411. RY*( 8) C 14 0.00004 2.93636 + 412. RY*( 9) C 14 0.00002 2.02632 + 413. RY*( 10) C 14 0.00001 2.37774 + 414. RY*( 11) C 14 0.00001 2.10030 + 415. RY*( 12) C 14 0.00001 1.16846 + 416. RY*( 13) C 14 0.00002 1.83961 + 417. RY*( 14) C 14 0.00000 1.30762 + 418. RY*( 15) C 14 0.00000 2.76865 + 419. RY*( 16) C 14 0.00001 3.20718 + 420. RY*( 17) C 14 0.00000 20.92107 + 421. RY*( 18) C 14 0.00000 1.52816 + 422. RY*( 19) C 14 0.00000 3.54826 + 423. RY*( 20) C 14 0.00000 3.33829 + 424. RY*( 21) C 14 0.00000 3.73961 + 425. RY*( 22) C 14 0.00000 3.44715 + 426. RY*( 23) C 14 0.00000 3.48368 + 427. RY*( 24) C 14 0.00000 3.36035 + 428. RY*( 25) C 14 0.00000 3.86020 + 429. RY*( 26) C 14 0.00000 3.72776 + 430. RY*( 1) C 15 0.00267 1.53457 + 431. RY*( 2) C 15 0.00113 1.61262 + 432. RY*( 3) C 15 0.00063 0.45374 + 433. RY*( 4) C 15 0.00035 1.40200 + 434. RY*( 5) C 15 0.00035 1.18999 + 435. RY*( 6) C 15 0.00018 3.26073 + 436. RY*( 7) C 15 0.00008 1.78351 + 437. RY*( 8) C 15 0.00002 1.72274 + 438. RY*( 9) C 15 0.00003 2.10718 + 439. RY*( 10) C 15 0.00003 3.06813 + 440. RY*( 11) C 15 0.00000 2.03888 + 441. RY*( 12) C 15 0.00000 1.25588 + 442. RY*( 13) C 15 0.00000 2.83677 + 443. RY*( 14) C 15 0.00000 1.14498 + 444. RY*( 15) C 15 0.00000 1.82701 + 445. RY*( 16) C 15 0.00000 1.50948 + 446. RY*( 17) C 15 0.00000 21.44069 + 447. RY*( 18) C 15 0.00000 3.11822 + 448. RY*( 19) C 15 0.00000 3.44190 + 449. RY*( 20) C 15 0.00000 3.32784 + 450. RY*( 21) C 15 0.00000 3.34562 + 451. RY*( 22) C 15 0.00000 3.50026 + 452. RY*( 23) C 15 0.00000 3.36243 + 453. RY*( 24) C 15 0.00000 3.47764 + 454. RY*( 25) C 15 0.00000 4.02742 + 455. RY*( 26) C 15 0.00000 4.01434 + 456. RY*( 1) C 16 0.00258 1.50173 + 457. RY*( 2) C 16 0.00101 1.32363 + 458. RY*( 3) C 16 0.00056 0.49378 + 459. RY*( 4) C 16 0.00039 1.20762 + 460. RY*( 5) C 16 0.00026 1.74974 + 461. RY*( 6) C 16 0.00015 3.26630 + 462. RY*( 7) C 16 0.00008 1.74542 + 463. RY*( 8) C 16 0.00004 2.90504 + 464. RY*( 9) C 16 0.00002 2.14437 + 465. RY*( 10) C 16 0.00002 2.53219 + 466. RY*( 11) C 16 0.00002 1.82060 + 467. RY*( 12) C 16 0.00000 1.12880 + 468. RY*( 13) C 16 0.00000 20.99541 + 469. RY*( 14) C 16 0.00000 1.43528 + 470. RY*( 15) C 16 0.00000 2.78916 + 471. RY*( 16) C 16 0.00000 1.48780 + 472. RY*( 17) C 16 0.00000 1.98988 + 473. RY*( 18) C 16 0.00001 3.10070 + 474. RY*( 19) C 16 0.00000 3.43121 + 475. RY*( 20) C 16 0.00000 3.33847 + 476. RY*( 21) C 16 0.00000 3.70139 + 477. RY*( 22) C 16 0.00000 3.39834 + 478. RY*( 23) C 16 0.00000 3.39982 + 479. RY*( 24) C 16 0.00000 3.45152 + 480. RY*( 25) C 16 0.00000 3.91779 + 481. RY*( 26) C 16 0.00000 3.72086 + 482. RY*( 1) C 17 0.00248 1.59463 + 483. RY*( 2) C 17 0.00089 1.39977 + 484. RY*( 3) C 17 0.00061 0.60648 + 485. RY*( 4) C 17 0.00044 1.62389 + 486. RY*( 5) C 17 0.00034 1.59491 + 487. RY*( 6) C 17 0.00021 2.94213 + 488. RY*( 7) C 17 0.00013 1.86302 + 489. RY*( 8) C 17 0.00008 1.50229 + 490. RY*( 9) C 17 0.00004 1.37816 + 491. RY*( 10) C 17 0.00003 2.25959 + 492. RY*( 11) C 17 0.00001 2.89974 + 493. RY*( 12) C 17 0.00001 2.16381 + 494. RY*( 13) C 17 0.00002 2.12602 + 495. RY*( 14) C 17 0.00000 1.45545 + 496. RY*( 15) C 17 0.00000 2.62704 + 497. RY*( 16) C 17 0.00000 21.39072 + 498. RY*( 17) C 17 0.00000 1.99773 + 499. RY*( 18) C 17 0.00001 2.70886 + 500. RY*( 19) C 17 0.00000 3.50533 + 501. RY*( 20) C 17 0.00000 3.37537 + 502. RY*( 21) C 17 0.00000 3.49536 + 503. RY*( 22) C 17 0.00000 3.50330 + 504. RY*( 23) C 17 0.00000 3.48858 + 505. RY*( 24) C 17 0.00000 3.41342 + 506. RY*( 25) C 17 0.00000 4.15678 + 507. RY*( 26) C 17 0.00001 3.87560 + 508. RY*( 1) C 18 0.00231 1.54565 + 509. RY*( 2) C 18 0.00096 1.37588 + 510. RY*( 3) C 18 0.00063 0.66103 + 511. RY*( 4) C 18 0.00038 1.53140 + 512. RY*( 5) C 18 0.00031 1.40644 + 513. RY*( 6) C 18 0.00014 1.91825 + 514. RY*( 7) C 18 0.00011 2.77469 + 515. RY*( 8) C 18 0.00008 1.31453 + 516. RY*( 9) C 18 0.00004 1.72739 + 517. RY*( 10) C 18 0.00002 2.22321 + 518. RY*( 11) C 18 0.00002 1.84997 + 519. RY*( 12) C 18 0.00002 3.10067 + 520. RY*( 13) C 18 0.00000 2.87381 + 521. RY*( 14) C 18 0.00001 2.52412 + 522. RY*( 15) C 18 0.00000 3.20223 + 523. RY*( 16) C 18 0.00000 20.30363 + 524. RY*( 17) C 18 0.00000 2.09807 + 525. RY*( 18) C 18 0.00001 2.73764 + 526. RY*( 19) C 18 0.00000 3.08432 + 527. RY*( 20) C 18 0.00000 3.54562 + 528. RY*( 21) C 18 0.00000 3.60677 + 529. RY*( 22) C 18 0.00000 3.38222 + 530. RY*( 23) C 18 0.00000 3.58223 + 531. RY*( 24) C 18 0.00000 3.69907 + 532. RY*( 25) C 18 0.00000 3.92204 + 533. RY*( 26) C 18 0.00000 3.84756 + 534. RY*( 1) C 19 0.00243 1.46882 + 535. RY*( 2) C 19 0.00099 1.33844 + 536. RY*( 3) C 19 0.00054 0.68447 + 537. RY*( 4) C 19 0.00039 1.68774 + 538. RY*( 5) C 19 0.00029 1.36188 + 539. RY*( 6) C 19 0.00022 2.06583 + 540. RY*( 7) C 19 0.00014 1.84163 + 541. RY*( 8) C 19 0.00004 1.68904 + 542. RY*( 9) C 19 0.00004 2.25863 + 543. RY*( 10) C 19 0.00002 1.87366 + 544. RY*( 11) C 19 0.00001 3.66823 + 545. RY*( 12) C 19 0.00000 20.66928 + 546. RY*( 13) C 19 0.00001 2.24466 + 547. RY*( 14) C 19 0.00000 2.04758 + 548. RY*( 15) C 19 0.00000 3.26271 + 549. RY*( 16) C 19 0.00001 2.25021 + 550. RY*( 17) C 19 0.00001 3.17806 + 551. RY*( 18) C 19 0.00001 1.73574 + 552. RY*( 19) C 19 0.00000 2.98078 + 553. RY*( 20) C 19 0.00000 3.46553 + 554. RY*( 21) C 19 0.00000 3.69405 + 555. RY*( 22) C 19 0.00000 3.23594 + 556. RY*( 23) C 19 0.00000 3.54581 + 557. RY*( 24) C 19 0.00000 3.53908 + 558. RY*( 25) C 19 0.00001 3.99935 + 559. RY*( 26) C 19 0.00000 3.78743 + 560. RY*( 1) H 20 0.00050 0.64085 + 561. RY*( 2) H 20 0.00010 2.28056 + 562. RY*( 3) H 20 0.00006 2.71299 + 563. RY*( 4) H 20 0.00005 2.20865 + 564. RY*( 5) H 20 0.00001 3.07589 + 565. RY*( 1) H 21 0.00020 1.06254 + 566. RY*( 2) H 21 0.00009 1.75708 + 567. RY*( 3) H 21 0.00006 2.15337 + 568. RY*( 4) H 21 0.00004 2.74046 + 569. RY*( 5) H 21 0.00001 3.06215 + 570. RY*( 1) H 22 0.00018 0.92169 + 571. RY*( 2) H 22 0.00009 1.76860 + 572. RY*( 3) H 22 0.00004 2.65733 + 573. RY*( 4) H 22 0.00004 2.24828 + 574. RY*( 5) H 22 0.00001 3.08216 + 575. RY*( 1) H 23 0.00016 1.10218 + 576. RY*( 2) H 23 0.00010 1.60154 + 577. RY*( 3) H 23 0.00006 2.15392 + 578. RY*( 4) H 23 0.00004 2.76207 + 579. RY*( 5) H 23 0.00001 3.08813 + 580. RY*( 1) H 24 0.00022 1.27626 + 581. RY*( 2) H 24 0.00009 1.58548 + 582. RY*( 3) H 24 0.00006 2.72461 + 583. RY*( 4) H 24 0.00006 2.21081 + 584. RY*( 5) H 24 0.00001 3.03434 + 585. RY*( 1) H 25 0.00048 0.66767 + 586. RY*( 2) H 25 0.00009 2.30605 + 587. RY*( 3) H 25 0.00006 2.73435 + 588. RY*( 4) H 25 0.00005 2.24592 + 589. RY*( 5) H 25 0.00001 3.03536 + 590. RY*( 1) H 26 0.00044 0.70393 + 591. RY*( 2) H 26 0.00011 2.30497 + 592. RY*( 3) H 26 0.00006 2.78856 + 593. RY*( 4) H 26 0.00006 2.24391 + 594. RY*( 5) H 26 0.00000 3.03055 + 595. RY*( 1) H 27 0.00055 0.68115 + 596. RY*( 2) H 27 0.00010 2.29644 + 597. RY*( 3) H 27 0.00006 2.76186 + 598. RY*( 4) H 27 0.00007 2.19833 + 599. RY*( 5) H 27 0.00001 3.05975 + 600. RY*( 1) H 28 0.00018 1.11575 + 601. RY*( 2) H 28 0.00009 1.71760 + 602. RY*( 3) H 28 0.00006 2.15727 + 603. RY*( 4) H 28 0.00004 2.75022 + 604. RY*( 5) H 28 0.00001 3.07136 + 605. RY*( 1) H 29 0.00019 0.92414 + 606. RY*( 2) H 29 0.00009 1.76865 + 607. RY*( 3) H 29 0.00006 2.15872 + 608. RY*( 4) H 29 0.00004 2.75696 + 609. RY*( 5) H 29 0.00001 3.08393 + 610. RY*( 1) H 30 0.00018 1.11356 + 611. RY*( 2) H 30 0.00009 1.72042 + 612. RY*( 3) H 30 0.00006 2.15759 + 613. RY*( 4) H 30 0.00004 2.74772 + 614. RY*( 5) H 30 0.00001 3.07026 + 615. RY*( 1) H 31 0.00047 0.67530 + 616. RY*( 2) H 31 0.00011 2.30187 + 617. RY*( 3) H 31 0.00006 2.76759 + 618. RY*( 4) H 31 0.00006 2.20272 + 619. RY*( 5) H 31 0.00001 3.06038 + 620. RY*( 1) H 32 0.00024 1.48420 + 621. RY*( 2) H 32 0.00010 1.76469 + 622. RY*( 3) H 32 0.00006 2.80235 + 623. RY*( 4) H 32 0.00006 1.91228 + 624. RY*( 5) H 32 0.00000 3.07339 + 625. RY*( 1) H 33 0.00019 1.49636 + 626. RY*( 2) H 33 0.00009 1.42742 + 627. RY*( 3) H 33 0.00005 2.74405 + 628. RY*( 4) H 33 0.00005 2.20050 + 629. RY*( 5) H 33 0.00000 3.05370 + 630. BD*( 1) C 1 - C 2 0.00765 0.55042 + 631. BD*( 1) C 1 - C 8 0.00752 0.56001 + 632. BD*( 2) C 1 - C 8 0.05430 0.07021 + 633. BD*( 1) C 2 - C 3 0.01096 0.49425 + 634. BD*( 2) C 2 - C 3 0.20125 0.01702 639(v),644(v),64(v),632(v) + 120(g) + 635. BD*( 1) C 2 - C 7 0.01147 0.49626 + 636. BD*( 1) C 3 - C 4 0.00632 0.55453 + 637. BD*( 1) C 3 - H 20 0.00640 0.40888 + 638. BD*( 1) C 4 - C 5 0.00761 0.53399 + 639. BD*( 2) C 4 - C 5 0.14772 0.02502 644(v),634(v),173(g),146(g) + 640. BD*( 1) C 4 - H 21 0.00656 0.40469 + 641. BD*( 1) C 5 - C 6 0.00760 0.53402 + 642. BD*( 1) C 5 - H 22 0.00640 0.40832 + 643. BD*( 1) C 6 - C 7 0.00638 0.55454 + 644. BD*( 2) C 6 - C 7 0.11895 0.02947 639(v),634(v),198(g),224(g) + 645. BD*( 1) C 6 - H 23 0.00668 0.40595 + 646. BD*( 1) C 7 - H 24 0.00615 0.40894 + 647. BD*( 1) C 8 - C 9 0.01095 0.49350 + 648. BD*( 1) C 8 - C 19 0.01159 0.49511 + 649. BD*( 1) C 9 - C 10 0.00558 0.56728 + 650. BD*( 2) C 9 - C 10 0.11307 0.03031 656(v),632(v),302(g) + 651. BD*( 1) C 9 - H 25 0.00655 0.40831 + 652. BD*( 1) C 10 - C 11 0.01165 0.52028 + 653. BD*( 1) C 10 - H 26 0.00702 0.40331 + 654. BD*( 1) C 11 - C 12 0.01269 0.44840 + 655. BD*( 1) C 11 - C 18 0.01161 0.51978 + 656. BD*( 2) C 11 - C 18 0.16606 0.03215 650(v),658(v),65(v),510(g) + 657(v) + 657. BD*( 1) C 12 - C 13 0.01130 0.52446 + 658. BD*( 2) C 12 - C 13 0.18195 0.02791 668(v),663(v),656(v),380(g) + 659. BD*( 1) C 12 - C 17 0.01126 0.52468 + 660. BD*( 1) C 13 - C 14 0.00681 0.54890 + 661. BD*( 1) C 13 - H 27 0.00700 0.40618 + 662. BD*( 1) C 14 - C 15 0.00759 0.54062 + 663. BD*( 2) C 14 - C 15 0.16480 0.02324 668(v),658(v),432(g),406(g) + 664. BD*( 1) C 14 - H 28 0.00668 0.40707 + 665. BD*( 1) C 15 - C 16 0.00759 0.54059 + 666. BD*( 1) C 15 - H 29 0.00658 0.40811 + 667. BD*( 1) C 16 - C 17 0.00681 0.54884 + 668. BD*( 2) C 16 - C 17 0.15718 0.02456 663(v),658(v),458(g),484(g) + 669. BD*( 1) C 16 - H 30 0.00668 0.40693 + 670. BD*( 1) C 17 - H 31 0.00701 0.40587 + 671. BD*( 1) C 18 - C 19 0.00566 0.56622 + 672. BD*( 1) C 18 - H 32 0.00703 0.40642 + 673. BD*( 1) C 19 - H 33 0.00629 0.40896 + ------------------------------- + Total Lewis 60.77955 ( 96.4755%) + Valence non-Lewis 2.10490 ( 3.3411%) + Rydberg non-Lewis 0.11555 ( 0.1834%) + ------------------------------- + Total unit 1 63.00000 (100.0000%) + Charge unit 1 1.00000 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 35245 NPrTT= 108340 LenC2= 28796 LenP2D= 63541. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -4.1620 -1.7737 -0.0006 -0.0002 0.0007 1.3585 + Low frequencies --- 27.9629 37.7689 41.8634 + Diagonal vibrational polarizability: + 20.4476857 4.4074656 17.9710841 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 27.9587 37.7679 41.8629 + Red. masses -- 5.0523 3.7576 5.1832 + Frc consts -- 0.0023 0.0032 0.0054 + IR Inten -- 0.3065 0.0610 0.1786 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.05 -0.11 -0.00 0.03 0.00 -0.02 0.13 -0.11 + 2 6 -0.01 -0.01 -0.03 0.01 0.02 0.00 0.02 0.05 -0.06 + 3 6 -0.09 0.00 -0.04 -0.00 0.08 -0.18 0.11 0.02 0.00 + 4 6 -0.11 0.04 0.06 0.01 0.06 -0.18 0.17 -0.09 0.10 + 5 6 -0.04 0.07 0.17 0.04 -0.04 -0.00 0.14 -0.16 0.14 + 6 6 0.04 0.06 0.17 0.05 -0.10 0.19 0.05 -0.13 0.06 + 7 6 0.06 0.02 0.08 0.03 -0.07 0.19 -0.01 -0.02 -0.04 + 8 6 0.00 -0.07 -0.14 -0.01 0.03 -0.02 -0.01 0.13 -0.08 + 9 6 0.00 -0.10 -0.20 -0.01 0.04 0.01 -0.05 0.12 -0.07 + 10 6 0.00 -0.09 -0.17 -0.02 0.04 0.02 -0.06 0.08 -0.05 + 11 6 0.01 -0.04 -0.09 -0.01 0.01 -0.02 -0.03 0.07 -0.02 + 12 6 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.04 0.01 -0.01 + 13 6 -0.03 0.01 0.11 0.00 0.01 -0.11 -0.00 -0.05 0.09 + 14 6 -0.03 0.05 0.20 -0.00 -0.00 -0.09 -0.01 -0.12 0.13 + 15 6 0.03 0.08 0.16 -0.01 -0.02 0.05 -0.07 -0.13 0.06 + 16 6 0.07 0.06 0.03 -0.02 -0.03 0.15 -0.11 -0.07 -0.05 + 17 6 0.06 0.02 -0.06 -0.02 -0.02 0.13 -0.10 -0.01 -0.08 + 18 6 0.01 -0.03 -0.07 -0.00 -0.01 -0.07 0.01 0.09 -0.01 + 19 6 0.01 -0.04 -0.09 -0.00 0.00 -0.06 0.02 0.12 -0.04 + 20 1 -0.15 -0.02 -0.13 -0.02 0.16 -0.31 0.13 0.07 -0.02 + 21 1 -0.18 0.05 0.05 0.00 0.11 -0.33 0.23 -0.12 0.16 + 22 1 -0.06 0.10 0.24 0.05 -0.06 -0.00 0.18 -0.25 0.22 + 23 1 0.09 0.08 0.26 0.07 -0.18 0.33 0.02 -0.18 0.08 + 24 1 0.12 0.01 0.09 0.04 -0.13 0.33 -0.08 0.00 -0.09 + 25 1 -0.00 -0.13 -0.24 -0.02 0.07 0.03 -0.08 0.13 -0.09 + 26 1 -0.00 -0.10 -0.20 -0.02 0.05 0.05 -0.09 0.07 -0.06 + 27 1 -0.07 -0.01 0.15 0.01 0.03 -0.21 0.04 -0.04 0.14 + 28 1 -0.06 0.07 0.31 0.01 0.01 -0.17 0.02 -0.16 0.21 + 29 1 0.03 0.11 0.24 -0.02 -0.03 0.07 -0.08 -0.18 0.09 + 30 1 0.11 0.08 -0.00 -0.03 -0.05 0.26 -0.16 -0.08 -0.10 + 31 1 0.10 0.01 -0.16 -0.03 -0.03 0.21 -0.14 0.04 -0.15 + 32 1 0.02 0.00 -0.01 -0.00 -0.04 -0.10 0.04 0.09 0.02 + 33 1 0.01 -0.02 -0.06 0.00 -0.01 -0.09 0.05 0.14 -0.03 + 4 5 6 + A A A + Frequencies -- 77.1776 82.1247 114.1342 + Red. masses -- 3.7194 5.3180 4.7874 + Frc consts -- 0.0131 0.0211 0.0367 + IR Inten -- 0.1858 0.8254 0.0695 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.01 0.02 -0.00 0.08 0.24 -0.01 -0.13 0.00 + 2 6 0.01 0.00 0.02 0.01 0.05 0.17 -0.01 -0.13 0.03 + 3 6 0.00 0.02 -0.03 0.10 0.05 0.15 -0.09 -0.12 0.03 + 4 6 -0.00 0.03 -0.06 0.11 0.01 0.00 -0.14 -0.03 -0.02 + 5 6 -0.00 0.01 -0.04 0.04 -0.02 -0.12 -0.11 0.04 -0.04 + 6 6 0.01 -0.01 0.02 -0.05 -0.02 -0.09 -0.02 0.02 -0.00 + 7 6 0.01 -0.01 0.05 -0.06 0.01 0.06 0.02 -0.07 0.04 + 8 6 0.01 -0.01 0.01 -0.00 0.03 0.08 0.01 -0.02 0.00 + 9 6 0.02 0.08 0.18 0.01 -0.00 -0.01 0.10 0.04 0.03 + 10 6 0.02 0.08 0.18 0.01 -0.05 -0.15 0.11 0.13 0.00 + 11 6 -0.00 -0.01 0.01 -0.02 -0.06 -0.20 0.05 0.16 -0.05 + 12 6 -0.00 -0.01 0.01 -0.01 -0.03 -0.17 0.05 0.12 -0.10 + 13 6 -0.02 -0.01 0.13 -0.05 -0.01 -0.10 0.13 0.04 -0.07 + 14 6 -0.02 -0.00 0.13 -0.05 0.01 0.09 0.11 -0.10 0.05 + 15 6 -0.01 0.02 -0.01 -0.01 0.01 0.20 -0.00 -0.15 0.13 + 16 6 0.00 0.03 -0.15 0.03 -0.00 0.10 -0.09 -0.06 0.04 + 17 6 0.00 0.01 -0.13 0.03 -0.03 -0.09 -0.06 0.08 -0.08 + 18 6 -0.01 -0.10 -0.17 -0.04 -0.04 -0.15 -0.02 0.14 -0.02 + 19 6 -0.01 -0.10 -0.17 -0.03 0.00 -0.01 -0.04 0.05 0.00 + 20 1 0.00 0.03 -0.04 0.15 0.08 0.23 -0.11 -0.17 0.04 + 21 1 -0.01 0.04 -0.10 0.18 0.02 -0.02 -0.20 -0.02 -0.04 + 22 1 -0.01 0.02 -0.07 0.05 -0.04 -0.24 -0.14 0.11 -0.09 + 23 1 0.01 -0.02 0.05 -0.10 -0.04 -0.19 0.00 0.07 -0.01 + 24 1 0.02 -0.03 0.09 -0.13 0.01 0.08 0.08 -0.08 0.06 + 25 1 0.02 0.16 0.31 0.04 0.01 0.05 0.15 -0.00 0.05 + 26 1 0.04 0.15 0.29 0.03 -0.06 -0.19 0.18 0.16 0.02 + 27 1 -0.05 -0.03 0.23 -0.09 -0.01 -0.16 0.22 0.08 -0.11 + 28 1 -0.03 -0.02 0.24 -0.09 0.03 0.15 0.18 -0.17 0.10 + 29 1 -0.01 0.02 -0.02 -0.01 0.03 0.36 -0.02 -0.26 0.25 + 30 1 0.02 0.05 -0.26 0.06 -0.00 0.18 -0.18 -0.10 0.07 + 31 1 -0.00 0.03 -0.22 0.06 -0.05 -0.14 -0.12 0.14 -0.14 + 32 1 -0.01 -0.18 -0.29 -0.06 -0.05 -0.20 -0.07 0.19 -0.02 + 33 1 -0.02 -0.18 -0.31 -0.05 0.02 0.04 -0.11 0.03 0.01 + 7 8 9 + A A A + Frequencies -- 177.1628 209.0978 229.4419 + Red. masses -- 4.9269 5.4758 5.5440 + Frc consts -- 0.0911 0.1411 0.1720 + IR Inten -- 0.7541 1.0700 0.8802 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.02 0.02 0.08 -0.06 -0.12 -0.07 0.06 -0.14 + 2 6 0.04 -0.04 0.18 0.15 -0.15 -0.00 -0.05 -0.06 0.03 + 3 6 0.06 -0.04 0.19 0.08 -0.16 0.05 -0.08 -0.08 0.09 + 4 6 0.03 0.01 0.00 0.01 -0.01 -0.01 -0.12 -0.04 0.01 + 5 6 -0.02 0.05 -0.17 0.06 0.13 -0.08 -0.14 -0.01 -0.08 + 6 6 -0.01 -0.00 -0.03 0.18 0.09 0.00 -0.09 -0.05 0.01 + 7 6 0.02 -0.05 0.17 0.25 -0.06 0.05 -0.05 -0.10 0.08 + 8 6 0.00 -0.01 -0.16 0.06 0.05 0.02 -0.02 0.22 -0.03 + 9 6 -0.03 -0.03 -0.19 -0.02 0.04 0.06 -0.06 0.22 0.03 + 10 6 -0.03 0.00 -0.08 -0.05 -0.02 0.04 -0.08 0.07 -0.01 + 11 6 -0.00 0.05 0.05 -0.07 -0.04 -0.01 0.03 -0.06 -0.04 + 12 6 -0.01 0.05 0.16 -0.11 -0.05 -0.06 0.05 -0.14 -0.03 + 13 6 0.03 0.02 0.14 -0.17 -0.00 -0.06 0.01 -0.10 0.00 + 14 6 0.03 -0.02 -0.02 -0.18 0.05 -0.01 0.03 -0.00 0.01 + 15 6 -0.02 -0.02 -0.13 -0.14 0.06 0.04 0.13 0.04 -0.01 + 16 6 -0.07 -0.01 -0.01 -0.09 0.02 0.01 0.19 -0.01 -0.00 + 17 6 -0.06 0.03 0.15 -0.09 -0.04 -0.05 0.15 -0.11 -0.00 + 18 6 0.02 0.01 -0.05 0.01 0.02 0.05 0.08 0.01 0.02 + 19 6 0.01 -0.02 -0.17 0.04 0.08 0.07 0.09 0.16 0.03 + 20 1 0.08 -0.06 0.26 0.05 -0.24 0.08 -0.10 -0.13 0.12 + 21 1 0.04 0.02 -0.05 -0.10 -0.00 -0.01 -0.12 -0.04 -0.01 + 22 1 -0.06 0.11 -0.38 -0.00 0.25 -0.16 -0.17 0.04 -0.18 + 23 1 -0.03 0.01 -0.10 0.23 0.16 0.00 -0.07 -0.03 0.01 + 24 1 0.02 -0.08 0.24 0.37 -0.08 0.07 -0.05 -0.11 0.12 + 25 1 -0.04 -0.04 -0.24 -0.07 0.09 0.06 -0.11 0.29 0.05 + 26 1 -0.05 0.00 -0.07 -0.04 -0.02 0.03 -0.19 0.02 0.00 + 27 1 0.06 0.03 0.19 -0.22 -0.02 -0.07 -0.04 -0.12 0.02 + 28 1 0.07 -0.04 -0.07 -0.20 0.08 -0.00 -0.04 0.05 0.03 + 29 1 -0.02 -0.04 -0.30 -0.13 0.09 0.10 0.14 0.11 -0.01 + 30 1 -0.11 -0.01 -0.06 -0.03 0.03 0.04 0.25 0.01 0.00 + 31 1 -0.09 0.05 0.19 -0.07 -0.05 -0.06 0.21 -0.17 0.02 + 32 1 0.04 0.02 -0.01 0.05 -0.01 0.07 0.13 -0.03 0.03 + 33 1 0.03 -0.04 -0.21 0.04 0.10 0.10 0.21 0.21 0.04 + 10 11 12 + A A A + Frequencies -- 289.4926 374.9809 386.6833 + Red. masses -- 5.0470 5.9628 4.4453 + Frc consts -- 0.2492 0.4940 0.3916 + IR Inten -- 2.2011 7.5127 6.7594 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 -0.04 0.19 0.11 -0.04 0.14 -0.03 0.07 0.25 + 2 6 0.04 -0.09 -0.04 0.01 0.03 0.08 0.06 -0.11 0.03 + 3 6 -0.04 -0.06 -0.10 -0.09 0.06 -0.02 -0.01 -0.08 -0.09 + 4 6 -0.07 -0.02 -0.02 -0.08 0.01 -0.00 -0.05 -0.02 -0.01 + 5 6 -0.02 -0.01 0.09 -0.11 -0.10 0.06 -0.00 0.00 0.08 + 6 6 0.03 0.02 -0.02 -0.11 -0.06 -0.05 0.04 0.05 -0.06 + 7 6 0.04 -0.02 -0.11 -0.10 -0.02 -0.03 0.07 -0.05 -0.06 + 8 6 0.05 0.11 0.16 0.17 0.02 -0.10 -0.01 0.14 0.03 + 9 6 0.07 0.07 0.04 0.16 0.01 -0.11 -0.12 0.04 -0.10 + 10 6 0.04 0.01 -0.17 0.14 0.03 0.08 -0.14 -0.06 0.01 + 11 6 0.01 0.01 -0.19 0.10 0.01 0.08 -0.04 -0.04 0.16 + 12 6 -0.01 -0.01 0.05 -0.01 -0.07 0.01 0.01 0.05 0.10 + 13 6 -0.03 -0.02 0.18 -0.13 0.01 -0.02 0.07 0.05 -0.08 + 14 6 -0.02 -0.01 0.04 -0.15 0.07 -0.04 0.07 -0.00 -0.05 + 15 6 -0.02 0.01 -0.17 -0.17 0.05 0.04 0.04 -0.04 0.12 + 16 6 -0.03 -0.02 0.04 -0.09 -0.02 0.00 0.00 0.03 -0.07 + 17 6 -0.03 -0.03 0.18 -0.08 -0.07 -0.06 0.01 0.08 -0.07 + 18 6 0.00 0.01 -0.19 0.22 0.02 0.03 0.01 -0.11 -0.01 + 19 6 -0.00 0.09 0.04 0.23 0.04 -0.06 0.03 0.02 -0.08 + 20 1 -0.08 -0.11 -0.14 -0.12 0.06 -0.08 -0.07 -0.11 -0.17 + 21 1 -0.13 -0.02 -0.01 -0.01 0.02 -0.05 -0.13 -0.01 -0.03 + 22 1 -0.02 -0.01 0.22 -0.08 -0.15 0.13 -0.00 0.01 0.19 + 23 1 0.06 0.08 -0.01 -0.12 -0.03 -0.11 0.06 0.13 -0.12 + 24 1 0.09 -0.01 -0.16 -0.21 -0.00 -0.05 0.13 -0.04 -0.12 + 25 1 0.09 0.07 0.08 0.11 0.02 -0.18 -0.21 0.05 -0.23 + 26 1 0.07 -0.01 -0.22 0.13 0.07 0.15 -0.25 -0.14 -0.04 + 27 1 -0.04 -0.04 0.27 -0.22 -0.03 -0.01 0.12 0.09 -0.19 + 28 1 -0.01 -0.02 0.03 -0.15 0.07 -0.08 0.09 -0.01 -0.11 + 29 1 -0.01 0.04 -0.41 -0.16 0.08 0.09 0.02 -0.09 0.26 + 30 1 -0.03 -0.02 0.04 -0.00 0.01 0.02 -0.04 0.03 -0.15 + 31 1 -0.03 -0.04 0.26 -0.10 -0.05 -0.11 -0.00 0.11 -0.15 + 32 1 -0.02 -0.02 -0.27 0.28 -0.04 0.04 0.08 -0.23 -0.10 + 33 1 -0.04 0.10 0.09 0.28 0.06 -0.06 0.13 -0.00 -0.20 + 13 14 15 + A A A + Frequencies -- 406.9929 412.3367 413.2050 + Red. masses -- 3.1865 3.0510 4.5883 + Frc consts -- 0.3110 0.3056 0.4616 + IR Inten -- 0.3737 0.3909 1.9462 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.02 -0.04 -0.00 0.01 -0.02 -0.03 -0.05 0.18 + 2 6 0.00 0.02 -0.01 -0.00 0.01 -0.01 0.02 -0.06 0.08 + 3 6 0.03 -0.06 0.19 0.02 -0.02 0.07 0.05 -0.05 0.04 + 4 6 -0.05 0.06 -0.17 -0.01 0.02 -0.05 0.00 0.04 -0.13 + 5 6 -0.03 -0.01 -0.01 -0.00 0.00 -0.01 0.07 0.01 0.08 + 6 6 0.03 -0.08 0.18 0.01 -0.03 0.07 0.05 0.02 0.04 + 7 6 -0.05 0.05 -0.17 -0.01 0.02 -0.06 0.01 0.06 -0.12 + 8 6 0.02 0.03 0.04 -0.00 -0.00 0.00 -0.05 -0.06 -0.13 + 9 6 0.01 0.03 0.06 -0.01 -0.08 -0.14 -0.01 0.02 -0.05 + 10 6 -0.01 -0.08 -0.08 0.01 0.08 0.14 -0.01 0.13 0.04 + 11 6 0.01 -0.04 0.01 0.00 -0.01 -0.00 -0.03 0.12 0.03 + 12 6 0.01 0.04 0.03 0.00 0.00 -0.00 -0.03 -0.12 -0.04 + 13 6 0.02 0.04 0.03 0.01 0.02 -0.11 -0.05 -0.13 -0.04 + 14 6 0.01 0.01 -0.05 -0.00 -0.01 0.11 -0.04 -0.02 0.05 + 15 6 -0.03 -0.01 0.02 -0.00 -0.00 -0.00 0.06 0.03 -0.02 + 16 6 -0.04 0.00 0.02 0.00 0.01 -0.11 0.11 -0.01 -0.02 + 17 6 -0.02 0.05 -0.04 -0.01 -0.01 0.11 0.06 -0.13 0.04 + 18 6 0.04 -0.03 0.03 -0.01 -0.09 -0.15 -0.07 0.18 0.11 + 19 6 0.04 -0.03 -0.03 0.01 0.08 0.15 -0.11 -0.01 -0.13 + 20 1 0.07 -0.15 0.39 0.03 -0.06 0.14 0.06 -0.05 0.07 + 21 1 -0.08 0.13 -0.36 -0.02 0.04 -0.12 -0.08 0.10 -0.29 + 22 1 -0.03 -0.01 -0.03 -0.01 0.01 -0.03 0.08 -0.01 0.16 + 23 1 0.07 -0.15 0.38 0.03 -0.06 0.15 0.05 0.01 0.06 + 24 1 -0.11 0.13 -0.36 -0.03 0.04 -0.12 0.02 0.12 -0.31 + 25 1 0.00 0.07 0.11 -0.02 -0.17 -0.29 0.02 0.03 0.01 + 26 1 -0.03 -0.14 -0.17 0.03 0.17 0.31 0.03 0.16 0.07 + 27 1 0.03 0.05 0.05 0.01 0.04 -0.24 -0.10 -0.14 -0.06 + 28 1 0.05 -0.00 -0.10 -0.01 -0.04 0.24 -0.13 0.04 0.12 + 29 1 -0.03 -0.04 0.03 -0.00 -0.00 -0.00 0.08 0.10 -0.03 + 30 1 -0.07 -0.01 0.05 0.00 0.03 -0.24 0.17 0.01 -0.03 + 31 1 -0.05 0.08 -0.10 -0.02 -0.03 0.24 0.13 -0.21 0.12 + 32 1 0.06 -0.04 0.05 -0.03 -0.17 -0.30 -0.10 0.28 0.23 + 33 1 0.07 -0.06 -0.11 0.02 0.17 0.32 -0.16 -0.04 -0.16 + 16 17 18 + A A A + Frequencies -- 419.7716 494.6052 521.1226 + Red. masses -- 3.1003 3.3924 3.5876 + Frc consts -- 0.3219 0.4890 0.5740 + IR Inten -- 0.2803 9.4098 30.6002 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.00 0.02 0.01 -0.06 -0.12 0.01 -0.07 -0.18 + 2 6 -0.00 -0.01 0.00 0.03 -0.07 0.25 -0.01 -0.02 0.12 + 3 6 0.02 -0.02 0.01 -0.00 0.03 0.01 -0.00 0.03 0.02 + 4 6 0.00 0.01 -0.02 -0.00 0.04 -0.12 0.01 0.01 -0.06 + 5 6 0.02 0.01 0.00 0.06 -0.06 0.15 0.04 -0.03 0.06 + 6 6 0.02 0.01 0.02 -0.03 0.04 -0.11 -0.02 0.02 -0.05 + 7 6 0.01 0.01 -0.02 -0.01 0.03 0.02 -0.01 0.03 0.04 + 8 6 -0.02 -0.01 -0.02 -0.00 -0.02 -0.10 0.00 0.02 0.14 + 9 6 -0.03 -0.05 -0.11 -0.03 0.02 0.04 0.03 -0.02 0.03 + 10 6 -0.00 0.08 0.12 -0.04 -0.05 0.04 0.03 0.04 -0.09 + 11 6 -0.01 0.02 0.00 -0.03 -0.10 -0.08 0.01 0.10 0.04 + 12 6 -0.00 -0.02 -0.01 0.01 0.06 -0.08 -0.02 -0.07 0.22 + 13 6 -0.01 -0.05 0.18 0.03 0.05 0.01 -0.03 -0.05 0.01 + 14 6 0.02 0.02 -0.17 0.03 -0.01 0.04 -0.02 0.01 -0.11 + 15 6 0.03 0.00 -0.00 0.01 -0.01 -0.06 0.00 -0.01 0.15 + 16 6 0.02 -0.03 0.17 -0.02 0.01 0.04 0.03 0.00 -0.10 + 17 6 0.03 0.01 -0.18 -0.01 0.07 0.01 0.01 -0.06 0.01 + 18 6 -0.04 -0.03 -0.09 -0.00 -0.05 0.02 -0.02 0.05 -0.11 + 19 6 -0.03 0.05 0.08 0.03 0.04 0.04 -0.03 0.01 0.03 + 20 1 0.02 -0.02 0.03 -0.04 0.15 -0.22 -0.01 0.12 -0.11 + 21 1 -0.01 0.02 -0.04 -0.05 0.14 -0.38 -0.00 0.07 -0.20 + 22 1 0.02 0.01 0.00 0.08 -0.10 0.23 0.05 -0.04 0.08 + 23 1 0.02 -0.00 0.03 -0.10 0.11 -0.38 -0.07 0.03 -0.20 + 24 1 0.02 0.02 -0.05 -0.08 0.12 -0.23 -0.05 0.08 -0.09 + 25 1 -0.03 -0.11 -0.20 -0.07 0.13 0.14 0.07 -0.15 -0.10 + 26 1 0.02 0.16 0.23 -0.07 0.01 0.16 0.08 -0.03 -0.26 + 27 1 -0.03 -0.08 0.39 0.07 0.05 0.08 -0.05 -0.03 -0.21 + 28 1 0.01 0.05 -0.35 0.06 -0.04 0.11 -0.04 0.07 -0.35 + 29 1 0.03 0.01 -0.01 0.01 -0.04 -0.09 0.00 0.01 0.21 + 30 1 0.02 -0.05 0.37 -0.07 -0.02 0.11 0.07 0.05 -0.35 + 31 1 0.04 0.03 -0.37 -0.03 0.08 0.08 0.05 -0.05 -0.21 + 32 1 -0.05 -0.08 -0.18 0.05 -0.02 0.15 -0.08 0.00 -0.27 + 33 1 -0.04 0.11 0.19 0.08 0.13 0.19 -0.12 -0.08 -0.08 + 19 20 21 + A A A + Frequencies -- 556.1228 590.6608 600.1336 + Red. masses -- 2.6593 6.4322 6.4910 + Frc consts -- 0.4846 1.3222 1.3774 + IR Inten -- 11.8226 2.3839 2.2494 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.07 -0.10 0.17 0.28 -0.01 -0.17 0.32 -0.02 + 2 6 0.03 -0.01 0.04 0.23 0.07 0.00 0.02 -0.11 0.00 + 3 6 -0.01 0.01 0.02 -0.03 0.09 0.06 0.13 -0.11 -0.04 + 4 6 -0.02 0.02 -0.02 -0.11 0.12 0.04 0.01 0.09 -0.02 + 5 6 -0.02 -0.02 0.03 -0.23 -0.10 0.04 0.01 0.06 0.09 + 6 6 -0.00 -0.01 -0.03 0.02 -0.12 -0.07 -0.09 0.07 -0.00 + 7 6 0.02 -0.03 0.00 0.10 -0.19 -0.07 0.01 -0.15 -0.01 + 8 6 0.01 0.07 0.17 0.09 -0.12 -0.02 -0.17 -0.06 -0.01 + 9 6 -0.01 -0.05 -0.03 -0.10 -0.15 0.08 -0.02 0.01 -0.02 + 10 6 0.01 0.01 0.01 -0.07 0.02 0.02 0.05 0.15 -0.07 + 11 6 0.02 0.09 0.16 -0.12 0.04 -0.10 0.19 -0.01 -0.08 + 12 6 0.00 0.00 -0.15 -0.10 0.01 0.04 0.15 -0.04 0.03 + 13 6 -0.00 -0.02 -0.03 -0.01 -0.07 0.01 0.02 0.08 0.02 + 14 6 -0.01 -0.00 0.08 0.01 -0.05 -0.03 -0.00 0.10 -0.00 + 15 6 0.00 0.02 -0.11 0.11 -0.02 0.03 -0.16 0.03 0.02 + 16 6 -0.00 -0.01 0.08 0.03 0.06 -0.01 -0.04 -0.08 -0.03 + 17 6 -0.01 -0.02 -0.04 0.01 0.05 0.02 -0.02 -0.11 -0.00 + 18 6 -0.00 0.01 0.01 0.01 0.13 -0.05 0.07 -0.05 0.05 + 19 6 -0.00 -0.05 -0.03 0.01 -0.04 0.00 0.01 -0.23 0.10 + 20 1 -0.04 0.02 -0.07 -0.18 -0.09 -0.04 0.07 -0.13 -0.14 + 21 1 -0.02 0.05 -0.10 0.04 0.14 -0.06 -0.15 0.14 -0.10 + 22 1 -0.02 -0.02 0.03 -0.23 -0.10 0.04 0.04 -0.02 0.03 + 23 1 -0.00 0.04 -0.10 0.15 0.11 -0.09 -0.06 0.19 -0.10 + 24 1 -0.02 -0.00 -0.06 -0.07 -0.17 -0.07 0.12 -0.13 -0.12 + 25 1 -0.02 -0.25 -0.35 -0.10 -0.06 0.22 0.18 -0.07 0.16 + 26 1 -0.01 -0.15 -0.27 0.11 0.15 0.12 0.02 0.21 0.07 + 27 1 -0.04 -0.06 0.15 0.08 -0.03 -0.05 -0.10 0.05 -0.04 + 28 1 -0.03 -0.02 0.30 -0.05 0.02 -0.10 0.10 0.03 -0.07 + 29 1 0.00 0.03 -0.11 0.11 -0.02 0.02 -0.16 0.03 0.00 + 30 1 0.01 -0.03 0.30 -0.04 0.05 -0.10 0.09 -0.02 -0.07 + 31 1 0.01 -0.07 0.15 0.08 0.01 -0.05 -0.12 -0.01 -0.04 + 32 1 -0.03 -0.14 -0.28 0.01 0.22 0.11 -0.11 0.15 0.10 + 33 1 -0.04 -0.24 -0.36 -0.17 -0.02 0.19 0.09 -0.16 0.17 + 22 23 24 + A A A + Frequencies -- 629.3035 633.6692 653.3320 + Red. masses -- 6.5878 6.5277 6.8789 + Frc consts -- 1.5371 1.5443 1.7300 + IR Inten -- 1.5599 0.4709 0.8641 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 0.09 0.05 0.02 -0.12 0.01 0.00 -0.16 0.05 + 2 6 -0.04 0.10 0.05 -0.01 -0.05 -0.02 -0.07 -0.04 0.00 + 3 6 -0.25 0.03 0.07 0.11 -0.03 -0.04 0.04 -0.04 -0.05 + 4 6 -0.12 -0.28 -0.08 0.07 0.10 0.03 0.05 -0.01 0.01 + 5 6 0.05 -0.10 -0.05 0.01 0.06 0.00 0.07 0.06 -0.03 + 6 6 0.29 -0.06 -0.09 -0.14 0.04 0.06 -0.08 0.05 0.06 + 7 6 0.12 0.22 0.06 -0.08 -0.06 -0.02 -0.08 0.04 0.00 + 8 6 -0.06 -0.04 0.01 0.03 -0.02 -0.01 0.03 -0.08 0.05 + 9 6 -0.10 -0.02 0.01 -0.06 -0.03 0.04 -0.26 -0.11 0.08 + 10 6 -0.07 0.11 -0.05 -0.07 -0.00 -0.02 -0.22 0.18 -0.06 + 11 6 0.06 0.02 -0.05 -0.04 0.02 -0.00 -0.02 0.09 -0.04 + 12 6 0.05 -0.06 -0.01 -0.06 -0.11 -0.03 -0.04 0.06 -0.00 + 13 6 0.08 -0.05 -0.00 0.17 -0.24 -0.03 -0.07 0.07 -0.03 + 14 6 0.11 0.10 0.02 0.26 0.14 0.03 -0.11 -0.09 0.01 + 15 6 -0.04 0.06 0.01 0.06 0.12 0.01 0.04 -0.05 -0.04 + 16 6 -0.08 0.07 0.01 -0.18 0.28 0.03 0.07 -0.06 0.02 + 17 6 -0.10 -0.09 -0.02 -0.24 -0.11 -0.03 0.09 0.11 -0.02 + 18 6 0.09 0.01 -0.00 0.07 0.02 -0.04 0.30 0.13 -0.09 + 19 6 0.06 -0.13 0.05 0.06 0.01 0.01 0.24 -0.14 0.06 + 20 1 -0.17 0.14 0.08 0.10 -0.05 -0.02 0.08 -0.00 -0.02 + 21 1 -0.00 -0.28 -0.11 0.00 0.09 0.08 -0.02 -0.03 0.08 + 22 1 -0.10 0.20 0.10 0.08 -0.08 -0.06 0.10 -0.00 -0.05 + 23 1 0.22 -0.16 -0.11 -0.13 0.04 0.09 -0.12 -0.04 0.09 + 24 1 -0.01 0.22 0.10 0.00 -0.07 -0.03 0.00 0.04 -0.00 + 25 1 -0.03 -0.04 0.09 -0.08 -0.00 0.04 -0.22 -0.17 0.04 + 26 1 -0.06 0.14 0.01 -0.04 -0.00 -0.04 -0.11 0.18 -0.14 + 27 1 -0.01 -0.08 -0.02 0.06 -0.28 -0.01 0.04 0.10 0.04 + 28 1 0.11 0.11 0.01 0.12 0.26 0.05 -0.10 -0.12 0.10 + 29 1 -0.07 -0.09 -0.02 -0.01 -0.25 -0.03 0.07 0.08 0.02 + 30 1 0.02 0.10 0.01 -0.08 0.31 0.05 -0.04 -0.11 0.10 + 31 1 -0.09 -0.09 -0.02 -0.10 -0.22 -0.02 0.06 0.13 0.04 + 32 1 0.02 0.10 0.03 0.11 -0.01 -0.04 0.27 0.14 -0.13 + 33 1 0.06 -0.10 0.11 0.03 0.01 0.04 0.13 -0.19 0.05 + 25 26 27 + A A A + Frequencies -- 691.3312 710.6627 716.7480 + Red. masses -- 1.8079 1.7643 5.2226 + Frc consts -- 0.5091 0.5250 1.5808 + IR Inten -- 36.0195 36.9520 12.0540 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.21 -0.01 + 2 6 -0.03 0.04 -0.10 -0.00 -0.00 -0.00 -0.08 -0.03 -0.01 + 3 6 0.02 -0.03 0.07 0.00 -0.00 0.00 -0.00 -0.12 -0.02 + 4 6 -0.03 0.04 -0.14 -0.00 -0.00 -0.00 -0.02 -0.13 -0.04 + 5 6 0.02 -0.02 0.07 0.00 0.00 0.00 0.10 0.04 0.03 + 6 6 -0.03 0.05 -0.13 -0.00 0.00 -0.00 -0.03 0.06 0.03 + 7 6 0.01 -0.02 0.07 -0.00 0.00 0.00 -0.04 0.05 0.05 + 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.03 0.04 + 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.13 -0.02 -0.04 + 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.14 -0.03 0.04 + 11 6 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.02 -0.05 + 12 6 -0.01 0.00 0.00 0.00 0.02 -0.10 -0.17 0.03 -0.01 + 13 6 -0.01 -0.01 -0.00 -0.00 -0.01 0.07 -0.09 -0.16 -0.01 + 14 6 -0.01 -0.01 0.00 0.01 0.01 -0.14 -0.08 -0.16 -0.03 + 15 6 0.01 -0.00 -0.00 -0.00 -0.01 0.07 0.19 -0.04 0.02 + 16 6 0.00 0.01 0.00 0.00 0.02 -0.14 -0.03 0.19 0.02 + 17 6 -0.00 0.01 -0.00 -0.00 -0.00 0.07 -0.04 0.17 0.04 + 18 6 0.01 0.00 -0.00 0.01 0.00 0.01 0.06 -0.01 0.04 + 19 6 0.01 0.00 0.00 0.00 -0.01 -0.00 0.06 -0.07 -0.01 + 20 1 0.11 -0.18 0.45 0.00 -0.00 0.00 0.01 0.00 -0.15 + 21 1 0.03 -0.06 0.15 -0.00 -0.00 -0.00 -0.20 -0.06 -0.19 + 22 1 0.13 -0.20 0.55 0.00 0.00 0.00 0.02 0.16 -0.16 + 23 1 0.02 -0.06 0.15 -0.00 -0.00 0.00 -0.13 0.02 -0.15 + 24 1 0.10 -0.17 0.48 0.00 -0.00 0.00 0.02 0.09 -0.09 + 25 1 0.01 0.00 0.02 -0.00 -0.01 -0.02 0.19 -0.05 -0.01 + 26 1 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.22 0.04 0.12 + 27 1 0.01 -0.01 -0.00 -0.02 -0.07 0.50 0.07 -0.10 -0.03 + 28 1 -0.02 -0.00 0.01 -0.01 -0.03 0.20 -0.27 0.01 -0.10 + 29 1 0.01 -0.00 -0.00 -0.02 -0.08 0.57 0.19 -0.03 -0.08 + 30 1 -0.01 0.00 0.01 -0.02 -0.03 0.20 -0.26 0.12 -0.10 + 31 1 0.01 0.00 -0.00 -0.02 -0.07 0.50 0.10 0.08 -0.06 + 32 1 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.10 -0.01 0.11 + 33 1 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.14 -0.05 -0.04 + 28 29 30 + A A A + Frequencies -- 741.4273 762.7847 780.9970 + Red. masses -- 3.2352 2.0337 2.2143 + Frc consts -- 1.0478 0.6972 0.7958 + IR Inten -- 7.6567 37.3289 48.0588 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.05 0.03 -0.01 0.02 -0.04 0.01 0.04 -0.03 + 2 6 0.00 0.01 -0.01 0.04 -0.07 0.18 -0.01 -0.01 0.02 + 3 6 -0.00 -0.01 0.00 -0.02 0.05 -0.08 -0.00 -0.03 -0.02 + 4 6 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.01 + 5 6 -0.00 -0.01 0.01 -0.04 0.04 -0.13 0.02 0.02 -0.01 + 6 6 0.01 -0.00 -0.00 0.02 -0.01 0.01 -0.03 0.02 0.01 + 7 6 0.01 -0.01 0.01 -0.01 0.02 -0.09 -0.02 0.02 0.00 + 8 6 -0.03 -0.11 -0.19 -0.03 0.00 -0.00 0.03 0.04 0.09 + 9 6 0.04 0.07 0.09 0.02 0.03 -0.01 0.00 -0.07 -0.03 + 10 6 0.02 -0.04 -0.13 0.02 0.02 -0.02 0.02 -0.04 0.03 + 11 6 0.03 0.11 0.20 0.02 0.00 0.01 -0.03 -0.04 -0.07 + 12 6 -0.03 -0.01 0.09 -0.02 0.00 0.00 0.00 -0.03 0.19 + 13 6 -0.02 -0.03 -0.07 -0.02 -0.02 -0.00 0.02 0.02 -0.07 + 14 6 -0.03 -0.03 0.01 -0.02 -0.03 -0.00 0.02 0.03 0.01 + 15 6 0.03 0.01 -0.08 0.03 -0.00 -0.00 -0.02 0.02 -0.12 + 16 6 0.01 0.02 0.02 -0.01 0.03 0.00 0.01 -0.02 0.00 + 17 6 0.00 0.02 -0.07 -0.01 0.03 0.00 0.00 -0.02 -0.08 + 18 6 -0.01 -0.07 -0.12 -0.01 -0.03 0.01 -0.00 0.05 -0.01 + 19 6 0.00 0.03 0.11 -0.00 -0.04 0.03 -0.02 0.03 -0.08 + 20 1 -0.01 0.00 -0.03 0.02 -0.02 0.09 0.01 -0.01 -0.01 + 21 1 -0.02 0.02 -0.07 0.12 -0.17 0.48 -0.04 -0.05 0.04 + 22 1 -0.03 0.04 -0.07 0.11 -0.21 0.55 0.03 -0.00 0.06 + 23 1 0.01 0.03 -0.07 0.13 -0.16 0.46 -0.04 -0.03 0.04 + 24 1 -0.00 0.01 -0.04 0.02 -0.03 0.04 -0.00 0.02 0.00 + 25 1 0.09 0.16 0.30 0.06 0.01 0.00 -0.00 0.02 0.10 + 26 1 0.00 -0.11 -0.25 -0.00 0.02 -0.02 0.09 0.13 0.28 + 27 1 -0.02 -0.06 0.10 0.00 -0.02 0.00 0.01 0.01 0.02 + 28 1 -0.09 -0.04 0.35 -0.05 -0.00 0.00 0.02 -0.05 0.45 + 29 1 0.02 -0.02 0.29 0.03 -0.00 0.01 -0.04 -0.07 0.50 + 30 1 -0.03 -0.04 0.35 -0.05 0.02 0.01 0.03 -0.07 0.45 + 31 1 0.02 -0.03 0.10 0.01 0.01 0.00 -0.02 -0.02 0.01 + 32 1 -0.03 -0.11 -0.23 -0.03 -0.02 0.00 0.04 0.17 0.23 + 33 1 0.02 0.16 0.35 0.04 -0.02 0.02 -0.06 0.07 0.03 + 31 32 33 + A A A + Frequencies -- 786.5428 830.0368 838.1085 + Red. masses -- 4.7258 1.2514 1.2544 + Frc consts -- 1.7226 0.5080 0.5191 + IR Inten -- 0.8994 1.5615 0.4992 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.21 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 + 2 6 -0.02 -0.04 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 3 6 -0.00 -0.11 -0.07 -0.01 0.02 -0.03 0.02 -0.02 0.07 + 4 6 -0.02 -0.15 -0.05 -0.00 0.01 -0.02 0.01 -0.02 0.06 + 5 6 0.07 0.06 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 6 6 -0.09 0.07 0.05 0.01 -0.01 0.02 -0.01 0.02 -0.05 + 7 6 -0.07 0.06 0.01 0.01 -0.01 0.03 -0.01 0.02 -0.07 + 8 6 0.07 -0.05 -0.08 -0.01 0.00 0.00 -0.00 -0.01 -0.01 + 9 6 -0.03 -0.15 0.12 -0.01 -0.04 -0.07 -0.00 -0.01 -0.01 + 10 6 0.01 -0.18 0.06 -0.01 -0.03 -0.06 -0.00 -0.01 -0.02 + 11 6 -0.08 0.07 0.08 0.00 0.00 0.01 0.00 -0.01 -0.01 + 12 6 0.03 0.01 -0.11 -0.00 0.00 -0.00 -0.00 -0.00 0.01 + 13 6 0.04 0.06 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 0.05 0.07 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 + 15 6 -0.07 0.01 0.06 0.01 -0.00 0.00 0.00 -0.00 -0.00 + 16 6 0.03 -0.09 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 17 6 0.02 -0.08 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 18 6 0.02 0.12 -0.10 0.00 0.03 0.05 0.00 0.02 0.03 + 19 6 0.01 0.15 -0.04 0.00 0.03 0.07 0.00 0.02 0.04 + 20 1 0.03 -0.07 -0.07 0.05 -0.07 0.21 -0.10 0.18 -0.45 + 21 1 -0.17 -0.19 0.11 0.04 -0.05 0.13 -0.08 0.14 -0.37 + 22 1 0.11 0.00 0.21 -0.01 0.01 -0.02 -0.00 -0.00 0.00 + 23 1 -0.14 -0.10 0.16 -0.03 0.06 -0.15 0.09 -0.13 0.37 + 24 1 -0.01 0.06 0.01 -0.04 0.07 -0.18 0.10 -0.17 0.46 + 25 1 -0.13 -0.02 0.18 0.04 0.26 0.46 0.01 0.07 0.11 + 26 1 0.17 -0.19 -0.06 0.03 0.21 0.36 0.01 0.07 0.12 + 27 1 -0.01 0.05 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.01 + 28 1 0.15 0.03 -0.23 -0.00 0.00 -0.01 0.00 -0.00 0.01 + 29 1 -0.05 0.06 -0.28 0.01 0.00 -0.01 0.00 -0.01 0.02 + 30 1 0.15 -0.02 -0.26 0.00 0.00 -0.01 -0.00 -0.00 0.02 + 31 1 -0.00 -0.06 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 + 32 1 0.12 -0.02 -0.18 -0.03 -0.19 -0.34 -0.02 -0.11 -0.19 + 33 1 -0.13 0.14 0.03 -0.03 -0.23 -0.42 -0.02 -0.13 -0.23 + 34 35 36 + A A A + Frequencies -- 851.3525 854.8218 906.9346 + Red. masses -- 1.6701 1.2513 1.4757 + Frc consts -- 0.7132 0.5387 0.7152 + IR Inten -- 27.6398 0.0793 2.2260 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.03 -0.03 -0.01 -0.01 -0.00 -0.03 -0.02 0.02 + 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.07 + 3 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.02 -0.02 0.09 + 4 6 0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.01 0.02 + 5 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.03 0.04 -0.10 + 6 6 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.02 -0.01 0.00 + 7 6 -0.00 0.01 -0.02 0.00 -0.00 -0.00 0.03 -0.04 0.09 + 8 6 0.00 0.05 0.10 -0.01 0.00 0.00 -0.02 0.00 0.00 + 9 6 -0.01 -0.03 -0.07 -0.00 -0.00 -0.00 0.00 -0.01 0.01 + 10 6 -0.01 -0.02 -0.07 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 + 11 6 0.01 0.06 0.11 0.00 0.00 0.01 0.00 0.00 0.00 + 12 6 0.00 0.01 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 13 6 -0.00 -0.01 0.00 0.00 0.01 -0.07 0.00 -0.00 -0.00 + 14 6 -0.01 -0.01 0.01 0.00 0.01 -0.07 -0.00 -0.00 0.00 + 15 6 0.00 -0.00 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 16 6 0.01 -0.00 -0.00 -0.00 -0.01 0.07 0.00 0.00 -0.00 + 17 6 -0.00 -0.01 -0.01 -0.00 -0.01 0.07 0.00 0.00 -0.00 + 18 6 -0.01 -0.04 -0.06 0.00 0.00 -0.00 0.02 0.01 -0.01 + 19 6 -0.00 -0.05 -0.07 -0.00 -0.00 -0.00 0.01 0.01 -0.01 + 20 1 -0.01 0.04 -0.06 -0.00 0.01 -0.00 -0.10 0.20 -0.44 + 21 1 -0.01 0.04 -0.09 0.01 0.01 -0.01 0.00 0.05 -0.09 + 22 1 -0.01 0.01 -0.04 -0.00 0.00 -0.00 0.13 -0.23 0.61 + 23 1 0.02 -0.03 0.07 0.01 0.00 0.00 0.01 0.04 -0.09 + 24 1 0.02 -0.04 0.10 0.01 -0.01 0.01 -0.08 0.16 -0.46 + 25 1 0.04 0.25 0.43 0.00 0.01 0.02 -0.00 -0.01 0.01 + 26 1 0.01 0.21 0.34 0.01 0.01 0.01 0.02 0.02 0.06 + 27 1 -0.00 -0.02 0.07 -0.03 -0.08 0.50 0.00 -0.00 0.02 + 28 1 -0.02 0.02 -0.12 -0.02 -0.07 0.47 -0.00 0.00 -0.01 + 29 1 0.02 0.05 -0.21 0.00 0.00 -0.01 0.00 0.00 -0.03 + 30 1 0.02 0.01 -0.06 0.02 0.07 -0.48 -0.00 -0.00 0.00 + 31 1 -0.01 -0.02 0.13 0.02 0.08 -0.49 -0.00 -0.00 0.02 + 32 1 0.02 0.19 0.34 0.01 0.00 0.02 0.03 0.00 -0.00 + 33 1 0.04 0.24 0.44 0.00 0.01 0.02 0.01 0.02 -0.00 + 37 38 39 + A A A + Frequencies -- 909.6097 930.1211 960.3451 + Red. masses -- 5.1580 1.4674 1.3422 + Frc consts -- 2.5144 0.7480 0.7293 + IR Inten -- 3.4975 1.3947 0.2945 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.26 0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 + 2 6 0.17 0.10 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 3 6 0.04 -0.14 -0.03 -0.00 0.00 0.00 0.02 -0.03 0.07 + 4 6 -0.03 -0.16 -0.04 0.00 0.00 0.00 -0.02 0.03 -0.09 + 5 6 0.00 0.02 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.01 + 6 6 -0.17 0.06 0.06 0.00 -0.00 -0.00 0.02 -0.03 0.07 + 7 6 -0.08 0.10 0.09 0.00 -0.00 0.00 -0.01 0.02 -0.06 + 8 6 0.19 -0.04 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 + 9 6 -0.00 0.12 -0.07 -0.01 -0.01 -0.02 0.00 0.02 0.03 + 10 6 -0.08 0.15 -0.07 -0.00 -0.01 0.01 -0.00 -0.02 -0.04 + 11 6 -0.00 0.00 0.00 0.00 0.02 0.03 -0.00 0.00 0.01 + 12 6 0.00 0.00 -0.00 0.00 0.01 -0.09 -0.00 0.00 -0.01 + 13 6 -0.00 0.00 0.00 -0.00 -0.02 0.10 -0.00 0.00 0.01 + 14 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 15 6 0.01 -0.00 -0.00 0.00 0.02 -0.10 0.00 0.00 -0.00 + 16 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 + 17 6 -0.00 -0.01 0.00 -0.01 -0.01 0.10 -0.00 -0.00 -0.00 + 18 6 -0.15 -0.12 0.07 0.00 -0.01 0.01 0.00 0.01 0.02 + 19 6 -0.06 -0.11 0.07 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 + 20 1 -0.04 -0.14 -0.22 -0.00 0.01 -0.01 -0.09 0.16 -0.40 + 21 1 -0.22 -0.15 -0.07 0.00 0.01 -0.02 0.11 -0.20 0.53 + 22 1 0.06 -0.10 0.20 0.00 -0.01 0.02 -0.02 0.02 -0.05 + 23 1 -0.29 -0.07 0.00 0.00 -0.00 0.00 -0.09 0.15 -0.41 + 24 1 -0.21 0.18 -0.07 -0.00 0.00 -0.01 0.07 -0.11 0.32 + 25 1 -0.06 0.21 -0.05 -0.01 0.08 0.12 -0.02 -0.09 -0.17 + 26 1 -0.21 0.12 -0.04 0.01 -0.02 -0.03 0.02 0.14 0.24 + 27 1 -0.02 -0.00 0.01 0.03 0.08 -0.50 -0.00 0.01 -0.03 + 28 1 0.00 -0.01 0.08 -0.00 0.01 -0.07 -0.00 0.00 0.01 + 29 1 0.01 -0.00 0.02 -0.03 -0.07 0.62 0.00 0.00 0.03 + 30 1 0.01 0.01 -0.08 0.01 0.01 -0.06 0.01 0.00 -0.03 + 31 1 -0.01 0.01 -0.04 0.02 0.08 -0.50 -0.01 -0.00 0.01 + 32 1 -0.27 -0.03 0.04 -0.01 -0.02 -0.03 -0.01 -0.05 -0.09 + 33 1 -0.15 -0.18 0.04 0.04 0.07 0.12 0.00 0.04 0.07 + 40 41 42 + A A A + Frequencies -- 966.7186 968.0160 972.2720 + Red. masses -- 1.3414 1.3521 1.2867 + Frc consts -- 0.7386 0.7465 0.7166 + IR Inten -- 0.8168 0.0011 0.0822 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 + 2 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 + 3 6 0.00 -0.01 0.02 0.00 -0.00 -0.01 0.01 -0.01 0.02 + 4 6 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.02 -0.04 + 5 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.04 + 6 6 0.01 -0.01 0.04 -0.01 0.01 -0.03 -0.01 0.02 -0.07 + 7 6 -0.01 0.01 -0.03 0.00 -0.00 0.02 0.01 -0.01 0.04 + 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 + 9 6 -0.01 -0.03 -0.05 0.00 0.03 0.03 0.00 0.01 0.03 + 10 6 0.01 0.03 0.05 -0.01 -0.02 -0.05 -0.00 -0.02 -0.03 + 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 + 12 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 + 13 6 0.00 0.00 -0.05 -0.00 0.02 -0.06 0.00 -0.01 0.00 + 14 6 -0.00 -0.01 0.05 0.00 -0.01 0.07 -0.01 -0.00 0.01 + 15 6 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 + 16 6 0.00 0.01 -0.06 0.01 0.01 -0.07 0.00 -0.00 0.01 + 17 6 -0.00 -0.01 0.05 -0.01 -0.02 0.06 -0.00 -0.00 0.00 + 18 6 -0.01 -0.03 -0.06 0.00 0.03 0.05 -0.01 -0.04 -0.06 + 19 6 0.00 0.03 0.05 -0.01 -0.03 -0.04 0.01 0.03 0.05 + 20 1 -0.02 0.04 -0.09 0.01 -0.03 0.04 -0.04 0.07 -0.18 + 21 1 0.02 -0.03 0.08 -0.01 0.01 -0.02 0.06 -0.11 0.30 + 22 1 0.01 -0.02 0.06 -0.01 0.02 -0.06 -0.06 0.10 -0.27 + 23 1 -0.05 0.08 -0.22 0.03 -0.06 0.17 0.10 -0.15 0.43 + 24 1 0.03 -0.06 0.15 -0.03 0.05 -0.12 -0.06 0.11 -0.29 + 25 1 0.02 0.16 0.27 -0.02 -0.12 -0.22 -0.02 -0.09 -0.17 + 26 1 -0.02 -0.18 -0.32 0.02 0.16 0.27 0.02 0.12 0.20 + 27 1 -0.01 -0.05 0.29 -0.03 -0.05 0.36 0.02 -0.00 -0.00 + 28 1 0.01 0.04 -0.30 0.02 0.05 -0.37 -0.01 0.01 -0.08 + 29 1 -0.00 0.00 -0.01 0.02 -0.00 -0.01 -0.00 0.00 0.11 + 30 1 -0.01 -0.04 0.32 -0.01 -0.06 0.40 0.02 0.01 -0.09 + 31 1 0.02 0.05 -0.30 0.00 0.05 -0.37 -0.01 0.00 0.01 + 32 1 0.03 0.20 0.34 -0.02 -0.16 -0.28 0.03 0.21 0.37 + 33 1 -0.02 -0.15 -0.28 0.01 0.11 0.23 -0.01 -0.17 -0.31 + 43 44 45 + A A A + Frequencies -- 974.7272 979.9552 1000.0381 + Red. masses -- 1.2839 1.2606 5.9902 + Frc consts -- 0.7187 0.7133 3.5296 + IR Inten -- 0.1239 0.1278 0.7270 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.07 -0.02 -0.01 + 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 0.02 + 3 6 -0.01 0.01 -0.04 -0.00 0.00 -0.00 0.28 -0.20 -0.15 + 4 6 0.01 -0.02 0.05 0.00 -0.00 0.00 0.01 0.09 0.04 + 5 6 -0.00 0.02 -0.04 0.00 0.00 -0.00 -0.33 -0.16 0.01 + 6 6 0.01 -0.02 0.04 0.00 -0.00 0.00 0.08 -0.05 -0.04 + 7 6 -0.01 0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.34 0.12 + 8 6 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.07 0.02 0.00 + 9 6 0.00 0.03 0.05 -0.00 0.01 0.02 -0.02 -0.04 0.02 + 10 6 -0.01 -0.04 -0.06 -0.00 -0.01 -0.02 0.02 -0.03 0.02 + 11 6 -0.00 0.01 0.02 0.00 0.01 0.02 0.03 -0.00 -0.00 + 12 6 -0.00 0.01 -0.02 0.00 0.00 -0.01 0.03 -0.00 0.00 + 13 6 0.00 -0.00 -0.00 0.00 -0.01 0.05 0.01 -0.02 -0.00 + 14 6 -0.00 -0.00 0.02 -0.00 0.01 -0.08 -0.02 -0.02 -0.00 + 15 6 0.00 0.01 -0.02 -0.00 -0.01 0.07 -0.02 0.00 -0.00 + 16 6 0.00 -0.01 0.01 0.01 0.01 -0.07 -0.01 0.02 0.00 + 17 6 -0.00 -0.01 0.00 -0.01 -0.01 0.04 0.01 0.02 0.00 + 18 6 -0.00 -0.03 -0.04 -0.00 -0.01 -0.02 0.03 0.02 -0.01 + 19 6 0.01 0.02 0.04 0.01 0.01 0.01 -0.00 0.03 -0.02 + 20 1 0.05 -0.11 0.27 0.00 -0.01 0.03 0.22 -0.35 -0.13 + 21 1 -0.08 0.13 -0.35 -0.01 0.01 -0.03 -0.00 0.09 -0.00 + 22 1 0.06 -0.08 0.23 0.00 -0.00 0.01 -0.34 -0.17 0.02 + 23 1 -0.07 0.10 -0.29 -0.00 0.00 -0.01 0.08 -0.03 -0.04 + 24 1 0.04 -0.07 0.19 0.00 -0.00 0.01 -0.16 0.35 0.19 + 25 1 -0.03 -0.19 -0.33 -0.02 -0.05 -0.09 0.01 -0.06 0.03 + 26 1 0.03 0.21 0.37 0.02 0.07 0.11 0.05 -0.02 0.02 + 27 1 0.01 -0.00 0.04 0.03 0.06 -0.35 0.00 -0.02 -0.02 + 28 1 -0.00 0.02 -0.13 -0.04 -0.06 0.50 -0.03 -0.01 0.00 + 29 1 -0.00 -0.00 0.15 0.02 0.07 -0.44 -0.02 0.01 -0.00 + 30 1 0.02 0.01 -0.11 -0.01 -0.07 0.48 -0.02 0.02 -0.00 + 31 1 -0.02 -0.00 0.02 0.00 0.06 -0.33 0.01 0.02 0.01 + 32 1 0.02 0.15 0.27 -0.00 0.07 0.11 0.04 0.02 -0.01 + 33 1 -0.01 -0.12 -0.23 0.01 -0.04 -0.08 0.04 0.04 -0.03 + 46 47 48 + A A A + Frequencies -- 1009.8681 1018.1866 1037.5996 + Red. masses -- 4.8990 5.3573 3.3276 + Frc consts -- 2.9437 3.2723 2.1107 + IR Inten -- 4.6982 0.2116 2.5191 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.05 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.00 + 2 6 0.03 0.02 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 + 3 6 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.01 + 4 6 -0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 + 5 6 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 + 6 6 -0.04 0.02 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 + 7 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 + 8 6 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.00 -0.00 0.00 + 9 6 -0.12 -0.21 0.14 -0.01 -0.08 0.04 -0.04 0.06 -0.03 + 10 6 -0.01 0.15 -0.09 0.01 0.08 -0.03 -0.02 -0.13 0.07 + 11 6 0.18 -0.03 0.00 0.02 -0.00 -0.00 0.15 -0.03 0.00 + 12 6 0.16 -0.03 0.00 -0.01 0.00 0.00 0.17 -0.03 0.00 + 13 6 0.03 -0.10 -0.02 -0.10 0.33 0.05 0.01 0.06 0.01 + 14 6 -0.09 -0.10 -0.01 -0.03 -0.04 -0.01 -0.12 -0.17 -0.03 + 15 6 -0.09 0.02 -0.00 0.33 -0.06 0.01 -0.01 0.00 -0.00 + 16 6 -0.05 0.13 0.01 -0.01 0.05 0.01 -0.05 0.20 0.03 + 17 6 0.06 0.09 0.02 -0.22 -0.27 -0.06 -0.01 -0.06 -0.01 + 18 6 -0.07 -0.14 0.09 -0.02 -0.08 0.03 0.03 0.13 -0.07 + 19 6 -0.04 0.23 -0.13 0.02 0.08 -0.04 -0.06 -0.03 0.02 + 20 1 -0.00 0.03 0.01 0.02 0.00 -0.01 -0.00 0.02 0.02 + 21 1 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 0.04 -0.03 -0.02 + 22 1 0.02 0.01 0.01 -0.02 -0.00 0.00 0.01 -0.01 -0.01 + 23 1 -0.04 0.02 0.01 0.00 0.01 0.00 -0.01 0.04 0.02 + 24 1 0.01 -0.02 -0.01 0.00 0.01 0.00 0.03 -0.01 -0.01 + 25 1 0.08 -0.40 0.16 0.12 -0.16 0.12 -0.27 0.21 -0.12 + 26 1 0.16 0.23 -0.07 0.11 0.07 -0.14 -0.31 -0.21 0.17 + 27 1 -0.00 -0.13 0.02 -0.02 0.38 -0.01 0.10 0.08 0.01 + 28 1 -0.12 -0.08 -0.04 -0.01 -0.05 0.02 -0.03 -0.26 -0.03 + 29 1 -0.10 0.02 -0.00 0.34 -0.06 0.01 -0.02 0.00 -0.00 + 30 1 -0.09 0.12 0.03 0.02 0.05 -0.02 0.06 0.25 0.03 + 31 1 0.05 0.12 -0.01 -0.15 -0.35 0.01 0.07 -0.11 -0.01 + 32 1 0.05 -0.26 0.07 0.06 -0.10 0.14 -0.19 0.31 -0.16 + 33 1 0.24 0.33 -0.17 0.19 0.11 -0.11 -0.36 -0.12 0.09 + 49 50 51 + A A A + Frequencies -- 1041.7868 1064.7750 1104.5535 + Red. masses -- 2.2122 1.9267 1.6715 + Frc consts -- 1.4146 1.2870 1.2015 + IR Inten -- 3.7579 2.2248 5.5586 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.03 -0.01 + 2 6 0.00 0.01 0.00 0.02 0.01 -0.00 -0.03 0.08 0.03 + 3 6 -0.03 -0.07 -0.02 -0.00 -0.00 0.00 0.11 -0.00 -0.03 + 4 6 -0.06 0.15 0.07 -0.00 -0.00 -0.00 -0.01 -0.08 -0.03 + 5 6 0.15 0.08 -0.00 0.01 0.00 -0.00 -0.04 0.09 0.04 + 6 6 0.09 -0.14 -0.07 -0.01 -0.00 0.00 0.07 -0.03 -0.02 + 7 6 -0.07 0.01 0.02 -0.00 -0.00 -0.00 -0.06 -0.10 -0.02 + 8 6 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 + 9 6 -0.01 -0.00 0.00 -0.04 -0.01 0.01 0.01 0.01 -0.01 + 10 6 -0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.01 0.00 -0.00 + 11 6 0.01 -0.00 -0.00 0.11 -0.02 0.00 -0.00 -0.01 0.01 + 12 6 0.02 -0.00 0.00 0.09 -0.02 0.00 -0.00 -0.00 -0.00 + 13 6 0.00 0.00 0.00 -0.06 -0.05 -0.01 -0.00 0.00 0.00 + 14 6 -0.01 -0.02 -0.00 -0.01 0.11 0.01 0.00 0.00 0.00 + 15 6 -0.00 0.00 -0.00 0.14 -0.03 0.00 -0.00 -0.00 -0.00 + 16 6 -0.00 0.02 0.00 -0.04 -0.10 -0.01 -0.00 0.00 0.00 + 17 6 0.00 -0.01 -0.00 -0.04 0.06 0.01 0.01 0.00 0.00 + 18 6 -0.01 -0.00 0.00 0.01 0.04 -0.02 0.01 0.00 -0.00 + 19 6 -0.01 0.00 -0.00 -0.03 0.02 -0.01 -0.00 0.01 -0.00 + 20 1 -0.22 -0.33 -0.09 -0.02 -0.02 -0.00 0.33 0.30 0.06 + 21 1 -0.45 0.16 0.17 -0.02 -0.00 0.00 -0.23 -0.08 0.01 + 22 1 0.15 0.09 -0.00 0.01 0.00 -0.00 -0.25 0.49 0.24 + 23 1 -0.11 -0.45 -0.14 -0.02 -0.01 -0.00 0.22 0.19 0.02 + 24 1 -0.43 0.01 0.10 -0.02 -0.00 0.00 -0.46 -0.10 0.06 + 25 1 -0.03 0.02 0.00 -0.10 0.03 -0.02 0.03 -0.01 -0.00 + 26 1 -0.01 0.00 -0.00 -0.15 -0.09 0.05 -0.05 -0.00 0.02 + 27 1 0.01 0.01 0.01 -0.38 -0.16 -0.05 -0.01 0.00 -0.01 + 28 1 0.00 -0.03 -0.00 -0.31 0.37 0.04 0.01 -0.00 0.00 + 29 1 -0.01 0.00 -0.00 0.15 -0.03 0.00 -0.01 -0.03 -0.00 + 30 1 0.01 0.03 0.00 -0.42 -0.23 -0.05 -0.01 0.00 0.00 + 31 1 0.01 -0.01 -0.00 -0.30 0.28 0.04 0.01 -0.00 -0.01 + 32 1 -0.02 0.00 -0.01 -0.11 0.14 -0.05 0.02 -0.01 0.00 + 33 1 -0.03 -0.00 0.00 -0.11 -0.00 0.01 -0.03 -0.00 0.00 + 52 53 54 + A A A + Frequencies -- 1111.8307 1148.2692 1170.9367 + Red. masses -- 1.6568 1.5130 2.5473 + Frc consts -- 1.2067 1.1754 2.0578 + IR Inten -- 4.5170 3.9794 0.6317 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 0.01 -0.03 0.01 -0.02 0.07 -0.00 + 2 6 0.00 0.00 0.00 0.02 0.01 -0.00 -0.20 -0.12 0.00 + 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.02 -0.01 + 4 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.05 0.02 + 5 6 -0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.01 0.00 + 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.04 -0.03 + 7 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.02 0.01 + 8 6 0.00 0.01 -0.01 -0.01 0.09 -0.05 0.23 -0.03 0.00 + 9 6 -0.00 -0.01 0.00 -0.06 -0.03 0.02 -0.05 0.01 0.00 + 10 6 -0.00 -0.01 0.01 0.05 -0.06 0.03 0.02 0.04 -0.03 + 11 6 0.00 0.02 -0.03 0.01 0.07 -0.04 -0.01 0.01 -0.01 + 12 6 0.01 0.07 0.01 -0.00 0.02 0.02 0.06 -0.01 0.00 + 13 6 0.10 -0.07 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 + 14 6 -0.06 -0.05 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 + 15 6 0.02 0.09 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 + 16 6 0.04 -0.07 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 + 17 6 -0.11 -0.03 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 + 18 6 -0.00 -0.01 0.01 -0.07 -0.01 0.01 -0.05 -0.05 0.03 + 19 6 -0.00 -0.01 0.00 0.06 -0.06 0.03 -0.01 -0.00 0.00 + 20 1 0.01 0.01 0.00 -0.00 -0.01 0.00 0.26 0.32 0.09 + 21 1 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.06 0.06 0.03 + 22 1 -0.01 0.02 0.01 -0.01 0.04 0.02 -0.08 0.07 0.04 + 23 1 0.01 0.01 0.00 0.02 0.03 0.01 -0.01 -0.13 -0.05 + 24 1 -0.02 -0.00 0.00 -0.09 -0.01 0.02 0.38 0.01 -0.09 + 25 1 -0.03 0.02 0.00 -0.37 0.19 -0.08 -0.43 0.29 -0.14 + 26 1 -0.04 -0.05 -0.03 0.43 0.03 -0.07 0.27 0.12 -0.09 + 27 1 0.44 0.04 0.06 -0.08 -0.04 0.03 -0.07 -0.03 0.00 + 28 1 -0.24 0.09 -0.01 0.02 -0.01 -0.00 -0.03 0.01 -0.00 + 29 1 0.11 0.61 0.09 -0.00 -0.00 -0.00 0.01 0.02 0.00 + 30 1 0.26 -0.00 0.00 -0.01 -0.00 -0.00 -0.05 -0.00 -0.00 + 31 1 -0.40 0.20 0.04 0.07 -0.07 0.03 -0.04 0.03 0.01 + 32 1 0.02 -0.06 -0.03 -0.44 0.25 -0.12 -0.00 -0.09 0.04 + 33 1 0.03 0.01 0.00 0.53 0.07 -0.07 -0.28 -0.09 0.07 + 55 56 57 + A A A + Frequencies -- 1187.9114 1194.0884 1200.7777 + Red. masses -- 1.1487 1.1280 1.2044 + Frc consts -- 0.9550 0.9476 1.0232 + IR Inten -- 0.0799 0.0377 1.3076 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.00 -0.00 + 2 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 + 3 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.00 + 4 6 0.05 -0.00 -0.01 0.00 -0.00 -0.00 0.05 0.01 -0.01 + 5 6 -0.03 0.06 0.03 0.00 0.00 0.00 0.01 0.01 0.00 + 6 6 -0.03 -0.05 -0.01 -0.00 0.00 0.00 0.03 0.04 0.01 + 7 6 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.01 + 8 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 0.00 + 9 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.00 + 10 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.01 + 11 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 + 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 + 13 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 + 14 6 0.00 0.00 0.00 0.04 -0.03 -0.00 -0.01 0.00 -0.00 + 15 6 -0.00 -0.00 -0.00 0.01 0.07 0.01 0.00 -0.00 0.00 + 16 6 0.00 -0.00 0.00 -0.05 -0.01 -0.00 -0.01 0.00 -0.00 + 17 6 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 + 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.01 + 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 0.00 + 20 1 -0.11 -0.14 -0.04 -0.00 -0.01 -0.00 -0.25 -0.32 -0.07 + 21 1 0.48 -0.01 -0.11 0.00 -0.00 -0.00 0.44 0.00 -0.09 + 22 1 -0.26 0.53 0.25 -0.00 0.00 0.00 0.00 0.02 0.01 + 23 1 -0.29 -0.42 -0.09 -0.00 -0.00 -0.00 0.23 0.32 0.07 + 24 1 0.19 0.00 -0.04 -0.00 -0.00 0.00 -0.39 -0.01 0.08 + 25 1 0.02 -0.02 0.01 0.02 -0.01 0.00 -0.21 0.15 -0.06 + 26 1 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.26 0.07 -0.07 + 27 1 0.00 0.00 0.00 -0.17 -0.06 -0.03 0.03 0.01 -0.00 + 28 1 0.00 0.00 0.00 0.39 -0.32 -0.02 -0.05 0.04 0.00 + 29 1 -0.00 -0.00 -0.00 0.11 0.62 0.08 0.00 -0.00 -0.00 + 30 1 0.01 0.00 0.00 -0.48 -0.16 -0.04 -0.06 -0.02 -0.00 + 31 1 0.00 -0.00 -0.00 0.15 -0.12 -0.02 0.02 -0.02 0.00 + 32 1 -0.00 0.01 -0.00 0.01 0.00 0.01 0.20 -0.16 0.07 + 33 1 0.02 0.00 -0.00 -0.02 -0.00 0.00 -0.25 -0.06 0.05 + 58 59 60 + A A A + Frequencies -- 1218.3662 1234.3366 1276.5878 + Red. masses -- 1.1668 1.4839 4.2214 + Frc consts -- 1.0205 1.3321 4.0533 + IR Inten -- 0.7244 1.0341 1.7592 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.01 + 2 6 0.02 0.01 -0.00 0.09 0.06 0.00 0.04 -0.11 -0.05 + 3 6 0.01 0.01 0.00 0.02 0.03 0.01 0.01 0.05 0.02 + 4 6 -0.01 -0.01 0.00 -0.03 -0.03 -0.00 -0.04 0.01 0.01 + 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 + 6 6 -0.01 -0.01 0.00 -0.04 -0.01 0.01 0.03 0.04 0.01 + 7 6 0.01 0.00 -0.00 0.04 -0.00 -0.01 -0.05 0.02 0.02 + 8 6 -0.03 0.01 -0.00 -0.09 0.03 -0.01 0.06 0.25 -0.14 + 9 6 -0.01 0.01 -0.00 -0.04 0.02 -0.01 0.09 -0.12 0.06 + 10 6 0.01 -0.00 0.00 0.06 -0.01 0.00 -0.13 -0.07 0.05 + 11 6 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.05 0.22 -0.12 + 12 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 0.10 0.03 + 13 6 0.05 0.02 0.00 -0.02 -0.01 -0.00 -0.04 -0.03 -0.01 + 14 6 -0.04 0.03 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.00 + 15 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 + 16 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.00 + 17 6 0.05 -0.03 -0.00 -0.02 0.01 0.00 0.02 -0.04 -0.01 + 18 6 0.01 -0.00 -0.00 0.06 -0.02 0.00 0.09 -0.12 0.06 + 19 6 -0.01 -0.00 0.00 -0.05 -0.01 0.01 -0.12 -0.08 0.05 + 20 1 0.05 0.06 0.02 0.08 0.11 0.03 0.10 0.18 0.04 + 21 1 -0.12 -0.01 0.02 -0.29 -0.03 0.05 0.10 0.01 -0.02 + 22 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.09 0.04 + 23 1 -0.07 -0.09 -0.02 -0.18 -0.21 -0.04 -0.05 -0.07 -0.01 + 24 1 0.08 0.00 -0.02 0.14 -0.00 -0.03 -0.18 0.02 0.04 + 25 1 -0.06 0.04 -0.02 -0.25 0.17 -0.07 0.24 -0.23 0.11 + 26 1 0.12 0.03 -0.01 0.45 0.09 -0.10 -0.27 -0.11 0.09 + 27 1 0.46 0.15 0.05 -0.18 -0.06 -0.03 -0.23 -0.10 -0.03 + 28 1 -0.36 0.30 0.02 0.13 -0.10 -0.01 -0.05 0.03 0.01 + 29 1 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.10 -0.02 + 30 1 -0.44 -0.15 -0.04 0.15 0.05 0.01 0.06 0.01 0.01 + 31 1 0.37 -0.31 -0.03 -0.14 0.11 0.03 0.20 -0.18 -0.02 + 32 1 0.09 -0.07 0.02 0.37 -0.24 0.12 0.15 -0.16 0.09 + 33 1 -0.07 -0.02 0.02 -0.30 -0.08 0.06 -0.37 -0.16 0.11 + 61 62 63 + A A A + Frequencies -- 1293.7569 1308.9491 1311.5184 + Red. masses -- 3.5618 3.2209 2.8846 + Frc consts -- 3.5125 3.2515 2.9233 + IR Inten -- 2.1422 1.1644 0.9532 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.00 + 2 6 -0.15 0.26 0.13 0.02 -0.00 -0.00 0.03 -0.05 -0.02 + 3 6 -0.05 -0.14 -0.04 0.00 0.01 0.00 0.02 0.03 0.01 + 4 6 0.13 -0.00 -0.03 -0.01 -0.00 0.00 -0.03 -0.00 0.01 + 5 6 -0.04 0.09 0.04 0.00 -0.00 -0.00 0.01 -0.02 -0.01 + 6 6 -0.06 -0.12 -0.03 -0.00 0.01 0.00 0.01 0.03 0.01 + 7 6 0.12 -0.05 -0.04 -0.00 0.00 0.00 -0.03 0.01 0.01 + 8 6 0.03 0.03 -0.01 -0.01 -0.05 0.03 -0.04 -0.15 0.08 + 9 6 0.03 -0.03 0.01 0.06 0.05 -0.03 -0.04 0.03 -0.01 + 10 6 -0.04 -0.02 0.01 -0.05 -0.02 0.01 0.06 0.01 -0.01 + 11 6 0.03 0.09 -0.05 -0.27 0.07 -0.02 0.09 0.01 -0.03 + 12 6 0.01 0.08 0.02 0.28 0.02 0.02 -0.04 0.22 0.03 + 13 6 -0.03 -0.02 -0.01 0.03 -0.00 -0.00 -0.12 -0.06 -0.01 + 14 6 0.02 -0.02 -0.00 -0.04 -0.07 -0.01 0.10 -0.06 -0.00 + 15 6 0.00 0.02 0.00 0.01 0.03 0.00 0.01 0.09 0.01 + 16 6 -0.02 -0.02 -0.00 -0.07 0.05 0.00 -0.09 -0.06 -0.01 + 17 6 0.02 -0.03 -0.00 0.07 -0.07 -0.00 0.06 -0.08 -0.01 + 18 6 0.02 -0.04 0.02 -0.05 0.04 -0.01 -0.02 0.01 -0.00 + 19 6 -0.03 -0.01 0.01 0.04 -0.05 0.02 0.01 0.05 -0.03 + 20 1 -0.19 -0.33 -0.09 0.00 0.01 0.00 0.02 0.02 0.02 + 21 1 -0.24 -0.00 0.06 -0.01 -0.00 0.00 0.04 -0.00 -0.01 + 22 1 0.11 -0.21 -0.10 -0.00 0.01 0.00 -0.03 0.05 0.02 + 23 1 0.20 0.24 0.04 -0.02 -0.02 -0.00 -0.04 -0.05 -0.01 + 24 1 0.48 -0.06 -0.13 -0.02 0.00 0.01 -0.08 0.01 0.02 + 25 1 -0.07 0.05 -0.01 0.23 -0.06 0.02 -0.35 0.26 -0.12 + 26 1 -0.20 -0.06 0.06 0.09 0.03 -0.02 -0.39 -0.12 0.10 + 27 1 -0.12 -0.05 -0.02 -0.34 -0.14 -0.03 -0.11 -0.06 -0.03 + 28 1 -0.05 0.04 0.01 -0.30 0.14 0.01 -0.10 0.10 0.02 + 29 1 -0.01 -0.07 -0.01 -0.01 -0.05 -0.01 -0.03 -0.16 -0.02 + 30 1 0.07 0.02 0.01 -0.20 0.02 -0.01 0.29 0.06 0.03 + 31 1 0.11 -0.11 -0.01 -0.16 0.14 0.00 0.21 -0.21 -0.03 + 32 1 0.10 -0.10 0.05 0.29 -0.24 0.10 0.25 -0.18 0.08 + 33 1 0.00 -0.00 0.00 0.48 0.07 -0.07 0.26 0.12 -0.08 + 64 65 66 + A A A + Frequencies -- 1335.5623 1354.1294 1365.7641 + Red. masses -- 1.9852 1.6125 1.4499 + Frc consts -- 2.0863 1.7421 1.5935 + IR Inten -- 0.3412 0.1989 0.5262 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 + 2 6 0.01 -0.01 -0.00 -0.01 0.04 0.02 -0.00 0.00 0.00 + 3 6 0.01 0.02 0.00 0.09 0.08 0.01 -0.00 -0.00 -0.00 + 4 6 -0.01 -0.00 0.00 -0.05 -0.01 0.01 0.00 0.00 -0.00 + 5 6 0.01 -0.02 -0.01 0.05 -0.11 -0.05 -0.00 0.00 0.00 + 6 6 0.01 0.01 0.00 0.03 0.03 0.00 -0.00 -0.00 -0.00 + 7 6 -0.02 -0.00 0.00 -0.12 -0.02 0.02 0.00 -0.00 -0.00 + 8 6 -0.01 -0.07 0.04 0.00 0.01 -0.01 0.01 0.02 -0.01 + 9 6 0.06 -0.02 0.01 0.00 -0.00 -0.00 0.02 -0.02 0.01 + 10 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 + 11 6 0.03 0.13 -0.06 -0.01 -0.01 0.01 0.01 0.03 -0.01 + 12 6 -0.03 -0.12 -0.00 0.00 0.01 -0.00 -0.01 -0.05 -0.01 + 13 6 0.07 0.03 0.00 -0.00 -0.00 -0.00 -0.10 -0.01 -0.01 + 14 6 -0.06 0.06 0.01 0.00 -0.00 -0.00 0.02 -0.00 0.00 + 15 6 -0.01 -0.08 -0.01 0.00 0.01 0.00 0.02 0.10 0.01 + 16 6 0.08 0.03 0.01 -0.01 -0.00 -0.00 -0.02 0.00 0.00 + 17 6 -0.05 0.05 0.00 0.00 -0.00 -0.00 0.09 -0.05 -0.00 + 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 + 19 6 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 + 20 1 -0.02 -0.05 -0.00 -0.31 -0.49 -0.12 0.00 0.00 0.00 + 21 1 -0.01 -0.00 0.00 -0.24 -0.01 0.05 -0.00 0.00 0.00 + 22 1 -0.02 0.04 0.02 -0.16 0.33 0.16 0.00 -0.00 -0.00 + 23 1 -0.00 -0.00 -0.00 0.15 0.19 0.04 0.00 0.00 0.00 + 24 1 0.04 -0.00 -0.01 0.54 -0.04 -0.13 0.00 -0.00 -0.00 + 25 1 -0.38 0.31 -0.14 0.04 -0.03 0.02 -0.06 0.04 -0.02 + 26 1 -0.38 -0.11 0.10 0.05 0.01 -0.01 -0.04 -0.02 0.01 + 27 1 0.00 0.01 -0.00 0.00 0.00 0.00 0.54 0.20 0.06 + 28 1 0.14 -0.11 -0.01 -0.01 0.01 0.00 0.22 -0.17 -0.01 + 29 1 0.01 0.07 0.01 -0.00 -0.00 -0.00 -0.06 -0.33 -0.05 + 30 1 -0.16 -0.05 -0.02 0.01 0.00 0.00 -0.27 -0.08 -0.02 + 31 1 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.43 0.38 0.04 + 32 1 0.31 -0.24 0.11 -0.04 0.03 -0.02 0.03 -0.03 0.01 + 33 1 0.45 0.15 -0.11 -0.04 -0.01 0.01 0.06 0.01 -0.01 + 67 68 69 + A A A + Frequencies -- 1443.7278 1455.1624 1462.6278 + Red. masses -- 2.7413 3.2540 2.2337 + Frc consts -- 3.3665 4.0597 2.8154 + IR Inten -- 4.0005 0.3611 3.3962 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.06 -0.01 0.01 0.31 0.05 0.00 -0.03 0.02 0.01 + 2 6 -0.02 -0.02 -0.01 -0.12 -0.07 -0.01 0.06 -0.11 -0.05 + 3 6 -0.02 -0.01 0.00 -0.03 -0.08 -0.02 -0.09 0.04 0.04 + 4 6 0.02 0.01 0.00 -0.04 0.05 0.03 0.18 0.03 -0.03 + 5 6 0.01 -0.00 -0.00 0.04 0.01 -0.01 0.01 -0.04 -0.02 + 6 6 -0.02 -0.03 -0.01 -0.01 -0.08 -0.03 -0.13 -0.10 -0.01 + 7 6 -0.01 0.02 0.01 -0.08 0.04 0.03 0.06 0.09 0.02 + 8 6 -0.02 0.08 -0.04 -0.16 0.01 0.00 0.01 -0.01 0.00 + 9 6 -0.17 0.02 0.01 0.00 0.05 -0.03 0.02 -0.01 0.00 + 10 6 0.19 -0.02 -0.00 -0.07 -0.04 0.03 -0.01 0.01 -0.00 + 11 6 0.02 0.04 -0.03 0.06 -0.02 0.01 -0.00 -0.01 0.01 + 12 6 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 + 13 6 0.02 -0.02 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 + 14 6 -0.05 0.03 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 + 15 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 + 16 6 0.06 0.01 0.00 -0.02 -0.01 -0.00 -0.02 -0.00 -0.00 + 17 6 -0.03 -0.01 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 + 18 6 -0.18 0.06 -0.02 0.03 0.04 -0.03 0.02 -0.00 -0.00 + 19 6 0.15 -0.06 0.02 -0.10 -0.03 0.02 -0.02 0.00 -0.00 + 20 1 0.01 0.04 0.01 0.16 0.20 0.03 -0.10 0.06 0.04 + 21 1 -0.03 0.02 0.01 0.31 0.05 -0.05 -0.57 0.04 0.15 + 22 1 -0.03 0.08 0.03 0.02 0.08 0.02 -0.22 0.41 0.20 + 23 1 0.10 0.13 0.03 0.28 0.32 0.06 0.21 0.40 0.10 + 24 1 0.06 0.02 -0.01 0.23 0.04 -0.04 -0.14 0.11 0.07 + 25 1 0.18 -0.26 0.13 0.11 -0.03 -0.01 -0.03 0.03 -0.02 + 26 1 -0.37 -0.20 0.14 0.44 0.10 -0.10 0.00 0.01 -0.01 + 27 1 -0.02 -0.03 -0.00 0.02 0.01 -0.01 0.01 0.01 0.00 + 28 1 0.12 -0.12 -0.01 0.00 0.01 0.00 -0.03 0.04 0.00 + 29 1 -0.02 -0.13 -0.02 0.02 0.05 0.01 0.01 0.05 0.01 + 30 1 -0.15 -0.06 -0.01 0.09 0.03 0.01 0.05 0.02 0.01 + 31 1 -0.00 -0.03 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 + 32 1 0.38 -0.38 0.18 0.25 -0.11 0.05 -0.02 0.03 -0.01 + 33 1 -0.21 -0.18 0.11 0.23 0.07 -0.06 0.06 0.03 -0.02 + 70 71 72 + A A A + Frequencies -- 1477.7405 1503.0309 1509.7128 + Red. masses -- 2.2453 2.0858 2.4897 + Frc consts -- 2.8888 2.7762 3.3434 + IR Inten -- 2.7941 5.8750 67.9317 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 0.00 -0.07 -0.01 -0.00 -0.14 -0.02 -0.01 + 2 6 0.00 0.01 0.00 0.14 0.05 -0.01 0.10 0.05 0.00 + 3 6 0.00 -0.01 -0.00 -0.07 -0.11 -0.03 -0.04 -0.04 -0.01 + 4 6 -0.01 -0.00 0.00 -0.06 0.05 0.03 -0.01 0.02 0.01 + 5 6 0.00 0.01 0.00 0.06 0.01 -0.01 0.01 0.01 -0.00 + 6 6 0.01 0.00 -0.00 -0.02 -0.09 -0.03 0.01 -0.02 -0.01 + 7 6 -0.01 -0.01 -0.00 -0.11 0.03 0.03 -0.05 -0.00 0.01 + 8 6 0.01 0.07 -0.04 -0.02 0.00 0.00 0.17 -0.03 0.01 + 9 6 0.00 -0.05 0.03 0.05 -0.05 0.02 -0.11 0.08 -0.04 + 10 6 0.06 0.03 -0.02 0.03 0.04 -0.03 -0.02 -0.06 0.03 + 11 6 -0.01 -0.00 0.02 -0.06 -0.01 0.01 0.07 0.01 -0.01 + 12 6 -0.02 -0.14 -0.02 -0.00 0.02 -0.00 0.03 -0.02 0.00 + 13 6 -0.07 0.07 0.01 0.03 0.01 0.00 -0.06 -0.03 -0.01 + 14 6 0.14 -0.04 0.00 -0.00 -0.02 -0.00 -0.02 0.05 0.01 + 15 6 -0.02 -0.09 -0.01 -0.01 0.01 0.00 0.04 -0.02 -0.00 + 16 6 -0.14 0.02 -0.00 0.03 0.01 0.00 -0.05 -0.04 -0.01 + 17 6 0.09 0.04 0.01 0.00 -0.02 -0.00 -0.03 0.06 0.01 + 18 6 -0.05 0.04 -0.02 0.03 -0.03 0.02 -0.00 0.04 -0.02 + 19 6 -0.00 -0.04 0.02 0.04 0.02 -0.02 -0.11 -0.03 0.02 + 20 1 0.02 0.01 0.00 0.30 0.40 0.09 0.12 0.18 0.04 + 21 1 0.05 -0.00 -0.01 0.29 0.06 -0.04 0.07 0.02 -0.01 + 22 1 0.02 -0.03 -0.01 0.04 0.10 0.03 0.02 0.01 -0.00 + 23 1 -0.00 -0.02 -0.01 0.24 0.27 0.05 0.05 0.04 0.00 + 24 1 0.04 -0.01 -0.01 0.44 0.02 -0.08 0.21 -0.01 -0.05 + 25 1 -0.12 0.04 -0.01 -0.20 0.13 -0.06 0.39 -0.29 0.14 + 26 1 -0.24 -0.05 0.06 -0.21 -0.02 0.03 0.24 0.01 -0.02 + 27 1 0.09 0.14 0.02 -0.09 -0.03 -0.01 0.25 0.07 0.02 + 28 1 -0.28 0.33 0.04 -0.05 0.02 -0.00 0.17 -0.09 -0.00 + 29 1 0.10 0.56 0.08 -0.03 -0.05 -0.01 0.06 0.03 0.01 + 30 1 0.36 0.21 0.05 -0.11 -0.03 -0.01 0.23 0.06 0.02 + 31 1 -0.05 0.18 0.02 -0.05 0.02 -0.01 0.19 -0.12 -0.00 + 32 1 0.15 -0.10 0.06 -0.17 0.11 -0.05 0.19 -0.10 0.04 + 33 1 0.04 -0.03 0.02 -0.15 -0.03 0.02 0.40 0.12 -0.09 + 73 74 75 + A A A + Frequencies -- 1535.8010 1539.7925 1575.8634 + Red. masses -- 3.0374 3.0936 3.9226 + Frc consts -- 4.2210 4.3215 5.7394 + IR Inten -- 5.3347 0.2396 2.8302 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.00 -0.00 0.03 0.01 -0.00 -0.00 0.00 0.00 + 2 6 0.02 0.01 0.00 -0.00 -0.01 -0.00 0.07 -0.13 -0.06 + 3 6 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.07 0.16 0.05 + 4 6 -0.00 0.01 0.00 -0.02 0.01 0.01 0.04 -0.15 -0.06 + 5 6 0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.12 0.28 0.13 + 6 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.05 -0.16 -0.07 + 7 6 -0.00 0.00 0.00 0.01 0.01 0.00 -0.16 0.06 0.06 + 8 6 0.02 -0.11 0.06 -0.10 -0.09 0.05 -0.01 -0.01 0.00 + 9 6 -0.11 0.12 -0.06 0.00 0.05 -0.03 -0.01 0.00 -0.00 + 10 6 -0.02 -0.10 0.06 -0.03 -0.06 0.03 0.01 -0.00 -0.00 + 11 6 0.08 0.15 -0.08 -0.05 0.16 -0.07 -0.01 0.01 -0.00 + 12 6 -0.13 -0.02 0.00 0.11 -0.06 0.01 0.00 -0.00 0.00 + 13 6 0.03 0.07 0.01 -0.09 -0.05 -0.01 -0.00 -0.00 -0.00 + 14 6 0.10 -0.08 -0.01 -0.04 0.10 0.01 0.00 0.00 0.00 + 15 6 -0.09 -0.04 -0.01 0.06 -0.07 -0.01 -0.00 -0.00 -0.00 + 16 6 0.08 0.09 0.01 -0.12 -0.03 -0.01 -0.00 0.00 0.00 + 17 6 0.07 -0.08 -0.01 0.00 0.07 0.01 0.00 -0.00 0.00 + 18 6 0.02 -0.09 0.04 -0.00 -0.12 0.06 0.01 -0.01 0.01 + 19 6 0.04 0.06 -0.04 0.17 0.09 -0.06 -0.00 0.01 -0.00 + 20 1 0.02 0.03 0.01 0.02 0.01 0.00 -0.22 -0.25 -0.05 + 21 1 0.01 0.01 0.00 0.04 0.01 -0.01 -0.04 -0.16 -0.05 + 22 1 -0.00 0.02 0.01 -0.01 0.04 0.02 0.28 -0.52 -0.26 + 23 1 0.01 0.01 0.00 0.02 0.05 0.01 0.22 0.03 -0.03 + 24 1 0.02 0.00 -0.00 -0.02 0.01 0.01 0.34 0.05 -0.05 + 25 1 0.30 -0.19 0.09 0.03 0.03 -0.02 0.00 -0.00 0.00 + 26 1 0.23 -0.05 -0.01 0.02 -0.04 0.03 -0.02 -0.01 0.01 + 27 1 -0.25 -0.01 -0.01 0.40 0.11 0.06 0.01 0.00 0.00 + 28 1 -0.32 0.27 0.02 0.25 -0.13 -0.01 0.00 0.00 0.00 + 29 1 -0.06 0.19 0.02 0.12 0.14 0.02 0.00 0.01 0.00 + 30 1 -0.30 -0.03 -0.02 0.36 0.13 0.03 0.00 0.00 0.00 + 31 1 -0.37 0.27 0.05 0.21 -0.09 -0.00 0.00 -0.00 -0.00 + 32 1 -0.12 0.01 0.01 -0.31 0.08 -0.04 -0.04 0.03 -0.01 + 33 1 -0.12 0.02 0.00 -0.43 -0.08 0.08 -0.02 0.01 -0.00 + 76 77 78 + A A A + Frequencies -- 1606.2425 1611.8372 1616.2123 + Red. masses -- 4.8177 4.8896 5.2015 + Frc consts -- 7.3234 7.4845 8.0053 + IR Inten -- 6.9317 1.4414 2.4561 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 0.02 -0.00 0.12 0.01 -0.00 -0.01 0.00 0.00 + 2 6 0.06 0.01 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.00 + 3 6 -0.20 -0.11 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 + 4 6 0.30 0.05 -0.05 0.02 0.01 -0.00 0.01 0.00 -0.00 + 5 6 -0.15 -0.05 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 + 6 6 0.23 0.19 0.02 0.02 0.03 0.01 0.00 0.00 -0.00 + 7 6 -0.24 -0.08 0.02 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 + 8 6 -0.06 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.01 + 9 6 0.03 -0.00 -0.00 -0.20 0.05 -0.01 -0.01 0.02 -0.01 + 10 6 -0.02 -0.00 0.00 0.30 0.02 -0.04 -0.01 -0.03 0.01 + 11 6 0.01 0.00 -0.00 -0.21 0.04 -0.00 0.03 0.07 -0.02 + 12 6 -0.00 0.01 0.00 0.07 -0.03 -0.00 -0.05 -0.26 -0.03 + 13 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 0.14 0.15 0.03 + 14 6 -0.01 0.01 0.00 0.04 -0.03 -0.00 0.02 -0.21 -0.03 + 15 6 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.07 0.35 0.05 + 16 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.10 -0.19 -0.03 + 17 6 0.01 -0.01 -0.00 -0.05 0.03 0.00 -0.06 0.19 0.02 + 18 6 -0.01 -0.00 0.00 0.27 -0.12 0.05 -0.04 -0.01 0.01 + 19 6 0.03 0.01 -0.01 -0.22 0.02 0.00 0.05 0.01 -0.01 + 20 1 0.04 0.25 0.09 -0.01 -0.01 -0.01 0.00 0.01 0.00 + 21 1 -0.46 0.06 0.13 -0.03 0.01 0.01 -0.01 0.00 0.00 + 22 1 -0.13 -0.12 -0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.00 + 23 1 -0.18 -0.41 -0.11 -0.03 -0.04 -0.01 -0.00 -0.01 -0.00 + 24 1 0.27 -0.11 -0.10 -0.03 -0.01 0.00 0.01 -0.00 -0.00 + 25 1 -0.03 0.04 -0.02 0.08 -0.18 0.10 0.04 -0.02 0.01 + 26 1 0.03 0.01 -0.01 -0.45 -0.19 0.15 0.03 -0.01 0.02 + 27 1 0.00 -0.00 0.00 0.06 0.04 0.02 -0.33 -0.00 -0.02 + 28 1 0.02 -0.01 -0.00 -0.06 0.05 0.00 -0.24 -0.02 -0.01 + 29 1 0.01 0.01 0.00 -0.03 -0.03 -0.01 -0.09 -0.51 -0.07 + 30 1 0.01 0.01 0.00 -0.04 -0.04 -0.01 0.23 -0.10 0.00 + 31 1 -0.01 0.01 0.00 0.08 -0.08 -0.02 0.30 -0.11 -0.01 + 32 1 -0.00 -0.01 0.01 -0.34 0.34 -0.17 0.01 -0.05 0.04 + 33 1 -0.06 -0.02 0.01 0.15 0.14 -0.09 -0.07 -0.02 0.02 + 79 80 81 + A A A + Frequencies -- 1642.5939 3163.0931 3164.0058 + Red. masses -- 5.3295 1.0851 1.0854 + Frc consts -- 8.4721 6.3967 6.4018 + IR Inten -- 17.3691 9.3708 4.9690 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 + 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.02 + 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.00 + 6 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.01 + 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 + 8 6 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 9 6 -0.05 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 10 6 0.07 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 + 11 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 12 6 -0.19 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 13 6 0.29 0.02 0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 + 14 6 -0.25 0.12 0.00 0.03 0.03 0.01 0.00 0.00 0.00 + 15 6 0.13 -0.03 0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.00 + 16 6 -0.28 -0.02 -0.01 0.01 -0.04 -0.01 0.00 -0.00 -0.00 + 17 6 0.26 -0.12 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 + 18 6 0.06 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 + 19 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 20 1 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.22 -0.13 -0.10 + 21 1 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 0.06 0.62 0.22 + 22 1 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.41 -0.21 0.01 + 23 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.37 -0.22 -0.16 + 24 1 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.20 0.07 + 25 1 0.02 -0.05 0.02 -0.03 -0.03 0.02 0.02 0.02 -0.02 + 26 1 -0.07 -0.04 0.02 -0.04 0.10 -0.05 0.01 -0.02 0.01 + 27 1 -0.34 -0.20 -0.05 -0.09 0.27 0.04 -0.01 0.02 0.00 + 28 1 0.21 -0.28 -0.03 -0.33 -0.38 -0.07 -0.03 -0.03 -0.01 + 29 1 0.15 -0.03 0.00 0.48 -0.09 0.01 0.04 -0.01 0.00 + 30 1 0.29 0.18 0.04 -0.18 0.50 0.06 -0.01 0.03 0.00 + 31 1 -0.25 0.31 0.04 -0.20 -0.24 -0.05 -0.01 -0.01 -0.00 + 32 1 -0.05 0.06 -0.02 -0.05 -0.05 0.03 -0.00 -0.00 0.00 + 33 1 0.04 0.04 -0.02 -0.01 0.03 -0.02 -0.00 0.00 -0.00 + 82 83 84 + A A A + Frequencies -- 3168.2289 3170.5237 3171.0443 + Red. masses -- 1.0872 1.0874 1.0875 + Frc consts -- 6.4296 6.4405 6.4427 + IR Inten -- 2.0231 3.8143 14.3958 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 3 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 + 4 6 -0.00 0.00 0.00 0.00 0.03 0.01 -0.00 -0.03 -0.01 + 5 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 + 6 6 -0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.01 -0.01 + 7 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.02 0.01 + 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 9 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 + 10 6 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.04 0.02 + 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 13 6 -0.01 0.03 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 + 14 6 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 + 15 6 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 + 16 6 0.01 -0.03 -0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 + 17 6 0.02 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 18 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 + 19 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 + 20 1 -0.02 0.01 0.01 -0.19 0.12 0.09 0.10 -0.06 -0.05 + 21 1 -0.00 -0.01 -0.00 -0.04 -0.40 -0.14 0.03 0.30 0.11 + 22 1 -0.03 -0.01 0.00 -0.08 -0.04 0.00 0.02 0.01 -0.00 + 23 1 0.05 -0.03 -0.02 0.46 -0.28 -0.20 -0.28 0.17 0.13 + 24 1 0.00 0.03 0.01 0.03 0.32 0.11 -0.02 -0.20 -0.07 + 25 1 -0.15 -0.15 0.10 -0.14 -0.14 0.09 -0.19 -0.20 0.13 + 26 1 -0.16 0.39 -0.21 -0.10 0.26 -0.14 -0.18 0.44 -0.24 + 27 1 0.13 -0.36 -0.05 -0.05 0.14 0.02 -0.06 0.16 0.02 + 28 1 0.28 0.33 0.06 -0.06 -0.07 -0.01 -0.03 -0.04 -0.01 + 29 1 -0.06 0.01 -0.00 -0.08 0.02 -0.00 -0.15 0.03 -0.00 + 30 1 -0.12 0.33 0.04 0.06 -0.17 -0.02 0.07 -0.20 -0.02 + 31 1 -0.26 -0.31 -0.06 0.04 0.05 0.01 0.00 0.00 0.00 + 32 1 0.15 0.16 -0.10 -0.14 -0.15 0.09 -0.24 -0.25 0.16 + 33 1 0.04 -0.10 0.05 -0.05 0.14 -0.07 -0.10 0.24 -0.13 + 85 86 87 + A A A + Frequencies -- 3173.1865 3180.9155 3184.8515 + Red. masses -- 1.0871 1.0903 1.0908 + Frc consts -- 6.4492 6.5000 6.5189 + IR Inten -- 1.5408 5.9210 6.5945 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.02 + 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.02 0.00 + 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.02 + 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 9 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 + 10 6 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 + 11 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 13 6 0.00 -0.01 -0.00 -0.01 0.04 0.01 -0.00 0.01 0.00 + 14 6 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 15 6 -0.01 -0.00 -0.00 -0.05 0.01 -0.00 -0.00 0.00 -0.00 + 16 6 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 + 17 6 -0.01 -0.01 -0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 + 18 6 -0.03 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 19 6 -0.01 0.03 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 + 20 1 -0.00 0.00 0.00 -0.03 0.02 0.01 0.38 -0.23 -0.18 + 21 1 0.00 0.05 0.02 0.00 0.01 0.01 0.00 0.05 0.02 + 22 1 -0.01 -0.00 0.00 -0.02 -0.01 0.00 0.54 0.28 -0.02 + 23 1 -0.03 0.02 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 + 24 1 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 0.05 0.55 0.19 + 25 1 -0.12 -0.13 0.08 -0.10 -0.11 0.07 0.07 0.08 -0.05 + 26 1 -0.11 0.27 -0.15 -0.03 0.07 -0.04 -0.03 0.08 -0.05 + 27 1 -0.04 0.11 0.02 0.17 -0.49 -0.07 0.03 -0.08 -0.01 + 28 1 -0.23 -0.27 -0.05 0.00 0.01 0.00 -0.04 -0.04 -0.01 + 29 1 0.06 -0.01 0.00 0.57 -0.11 0.01 0.03 -0.01 0.00 + 30 1 0.10 -0.29 -0.04 -0.02 0.03 0.00 0.02 -0.06 -0.01 + 31 1 0.12 0.15 0.03 0.35 0.41 0.08 -0.02 -0.03 -0.01 + 32 1 0.37 0.39 -0.25 -0.04 -0.04 0.03 0.00 0.00 -0.00 + 33 1 0.15 -0.39 0.20 -0.07 0.17 -0.09 -0.02 0.04 -0.02 + 88 89 90 + A A A + Frequencies -- 3186.1784 3189.3000 3190.8972 + Red. masses -- 1.0934 1.0934 1.0936 + Frc consts -- 6.5397 6.5528 6.5602 + IR Inten -- 19.0978 9.9948 25.8083 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 3 6 -0.00 0.00 0.00 0.04 -0.02 -0.02 0.02 -0.01 -0.01 + 4 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 + 5 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.00 + 7 6 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.00 -0.02 -0.01 + 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 9 6 0.01 0.01 -0.01 0.02 0.02 -0.01 -0.01 -0.01 0.01 + 10 6 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 + 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 13 6 0.02 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 + 14 6 -0.02 -0.03 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 + 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 + 16 6 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 + 17 6 -0.03 -0.03 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 + 18 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.03 0.02 + 19 6 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.02 -0.05 0.02 + 20 1 0.01 -0.01 -0.01 -0.43 0.25 0.20 -0.22 0.13 0.10 + 21 1 0.00 0.05 0.02 0.03 0.27 0.10 0.01 0.10 0.04 + 22 1 0.09 0.05 -0.00 0.03 0.01 -0.00 -0.04 -0.02 0.00 + 23 1 -0.03 0.01 0.01 -0.22 0.13 0.10 -0.11 0.07 0.05 + 24 1 0.01 0.12 0.04 0.04 0.44 0.15 0.02 0.19 0.07 + 25 1 -0.13 -0.14 0.09 -0.25 -0.26 0.17 0.14 0.14 -0.09 + 26 1 -0.00 0.00 -0.00 0.10 -0.24 0.13 -0.04 0.09 -0.05 + 27 1 -0.17 0.47 0.07 0.04 -0.12 -0.02 -0.05 0.15 0.02 + 28 1 0.27 0.31 0.06 -0.06 -0.07 -0.01 0.01 0.01 0.00 + 29 1 -0.01 -0.00 -0.00 -0.04 0.01 -0.00 -0.13 0.02 -0.00 + 30 1 -0.14 0.39 0.05 0.02 -0.06 -0.01 -0.05 0.14 0.02 + 31 1 0.32 0.37 0.07 -0.09 -0.11 -0.02 0.09 0.10 0.02 + 32 1 -0.04 -0.03 0.02 -0.07 -0.08 0.05 0.33 0.34 -0.22 + 33 1 0.09 -0.21 0.11 0.05 -0.11 0.06 -0.22 0.54 -0.28 + 91 92 93 + A A A + Frequencies -- 3192.0951 3194.9050 3196.3389 + Red. masses -- 1.0941 1.0973 1.0972 + Frc consts -- 6.5686 6.5990 6.6046 + IR Inten -- 1.7545 22.8996 13.5851 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 3 6 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.02 -0.01 + 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 + 5 6 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.05 -0.02 0.00 + 6 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.03 0.02 0.01 + 7 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 + 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 9 6 -0.04 -0.04 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 + 10 6 0.01 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 + 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 13 6 0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00 + 14 6 -0.01 -0.01 -0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 + 15 6 -0.02 0.00 -0.00 -0.05 0.01 -0.00 0.00 -0.00 0.00 + 16 6 -0.00 0.01 0.00 -0.01 0.04 0.00 0.00 -0.00 -0.00 + 17 6 0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 + 18 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 + 19 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 + 20 1 -0.23 0.14 0.11 -0.01 0.01 0.01 -0.32 0.19 0.15 + 21 1 0.01 0.05 0.02 0.00 0.04 0.01 0.03 0.36 0.13 + 22 1 -0.14 -0.07 0.00 0.08 0.04 -0.00 0.52 0.27 -0.01 + 23 1 -0.15 0.09 0.07 0.05 -0.03 -0.02 0.34 -0.21 -0.15 + 24 1 0.02 0.20 0.07 -0.01 -0.05 -0.02 -0.03 -0.32 -0.11 + 25 1 0.41 0.42 -0.28 -0.09 -0.09 0.06 0.08 0.09 -0.06 + 26 1 -0.13 0.31 -0.17 0.04 -0.11 0.06 -0.02 0.06 -0.03 + 27 1 -0.02 0.04 0.01 -0.11 0.31 0.04 0.01 -0.03 -0.00 + 28 1 0.09 0.11 0.02 0.28 0.33 0.06 -0.03 -0.03 -0.01 + 29 1 0.22 -0.04 0.00 0.55 -0.10 0.01 -0.05 0.01 -0.00 + 30 1 0.04 -0.11 -0.01 0.14 -0.40 -0.05 -0.01 0.04 0.00 + 31 1 0.00 0.00 0.00 -0.20 -0.23 -0.05 0.03 0.03 0.01 + 32 1 -0.15 -0.15 0.10 0.10 0.11 -0.07 -0.02 -0.02 0.02 + 33 1 0.10 -0.24 0.13 -0.05 0.12 -0.06 0.01 -0.03 0.02 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 6 and mass 12.00000 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 6 and mass 12.00000 + Atom 14 has atomic number 6 and mass 12.00000 + Atom 15 has atomic number 6 and mass 12.00000 + Atom 16 has atomic number 6 and mass 12.00000 + Atom 17 has atomic number 6 and mass 12.00000 + Atom 18 has atomic number 6 and mass 12.00000 + Atom 19 has atomic number 6 and mass 12.00000 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 1 and mass 1.00783 + Atom 22 has atomic number 1 and mass 1.00783 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 1 and mass 1.00783 + Atom 25 has atomic number 1 and mass 1.00783 + Atom 26 has atomic number 1 and mass 1.00783 + Atom 27 has atomic number 1 and mass 1.00783 + Atom 28 has atomic number 1 and mass 1.00783 + Atom 29 has atomic number 1 and mass 1.00783 + Atom 30 has atomic number 1 and mass 1.00783 + Atom 31 has atomic number 1 and mass 1.00783 + Atom 32 has atomic number 1 and mass 1.00783 + Atom 33 has atomic number 1 and mass 1.00783 + Molecular mass: 242.10955 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 1116.21146******************** + X 1.00000 0.00150 -0.00067 + Y -0.00150 1.00000 0.00226 + Z 0.00068 -0.00226 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.07760 0.00624 0.00588 + Rotational constants (GHZ): 1.61685 0.13007 0.12251 + Zero-point vibrational energy 693882.9 (Joules/Mol) + 165.84198 (Kcal/Mol) + Warning -- explicit consideration of 21 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 40.23 54.34 60.23 111.04 118.16 + (Kelvin) 164.21 254.90 300.85 330.12 416.52 + 539.51 556.35 585.57 593.26 594.51 + 603.96 711.63 749.78 800.14 849.83 + 863.46 905.43 911.71 940.00 994.67 + 1022.49 1031.24 1066.75 1097.48 1123.68 + 1131.66 1194.24 1205.85 1224.91 1229.90 + 1304.88 1308.73 1338.24 1381.72 1390.89 + 1392.76 1398.88 1402.42 1409.94 1438.83 + 1452.97 1464.94 1492.87 1498.90 1531.97 + 1589.21 1599.68 1652.10 1684.72 1709.14 + 1718.03 1727.65 1752.96 1775.94 1836.73 + 1861.43 1883.29 1886.98 1921.58 1948.29 + 1965.03 2077.20 2093.65 2104.40 2126.14 + 2162.53 2172.14 2209.68 2215.42 2267.32 + 2311.02 2319.07 2325.37 2363.33 4550.99 + 4552.30 4558.37 4561.68 4562.43 4565.51 + 4576.63 4582.29 4584.20 4588.69 4590.99 + 4592.71 4596.76 4598.82 + + Zero-point correction= 0.264286 (Hartree/Particle) + Thermal correction to Energy= 0.279124 + Thermal correction to Enthalpy= 0.280069 + Thermal correction to Gibbs Free Energy= 0.219238 + Sum of electronic and zero-point Energies= -732.386663 + Sum of electronic and thermal Energies= -732.371824 + Sum of electronic and thermal Enthalpies= -732.370880 + Sum of electronic and thermal Free Energies= -732.431711 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 175.153 59.727 128.029 + Electronic 0.000 0.000 2.183 + Translational 0.889 2.981 42.354 + Rotational 0.889 2.981 33.789 + Vibrational 173.376 53.766 49.704 + Vibration 1 0.593 1.984 5.969 + Vibration 2 0.594 1.982 5.373 + Vibration 3 0.594 1.980 5.169 + Vibration 4 0.599 1.964 3.961 + Vibration 5 0.600 1.961 3.839 + Vibration 6 0.607 1.938 3.197 + Vibration 7 0.628 1.870 2.358 + Vibration 8 0.642 1.827 2.052 + Vibration 9 0.652 1.796 1.883 + Vibration 10 0.686 1.693 1.477 + Vibration 11 0.746 1.523 1.059 + Vibration 12 0.755 1.499 1.013 + Vibration 13 0.772 1.455 0.937 + Vibration 14 0.776 1.443 0.918 + Vibration 15 0.777 1.442 0.915 + Vibration 16 0.782 1.427 0.893 + Vibration 17 0.850 1.262 0.672 + Vibration 18 0.876 1.203 0.607 + Vibration 19 0.912 1.126 0.532 + Vibration 20 0.948 1.052 0.466 + Vibration 21 0.958 1.032 0.449 + Q Log10(Q) Ln(Q) + Total Bot 0.143786-100 -100.842283 -232.197938 + Total V=0 0.525704D+21 20.720741 47.711270 + Vib (Bot) 0.598636-116 -116.222837 -267.612972 + Vib (Bot) 1 0.740619D+01 0.869595 2.002316 + Vib (Bot) 2 0.547920D+01 0.738717 1.700960 + Vib (Bot) 3 0.494167D+01 0.693874 1.597703 + Vib (Bot) 4 0.266958D+01 0.426443 0.981921 + Vib (Bot) 5 0.250686D+01 0.399129 0.919029 + Vib (Bot) 6 0.179287D+01 0.253550 0.583820 + Vib (Bot) 7 0.113481D+01 0.054922 0.126463 + Vib (Bot) 8 0.950214D+00 -0.022178 -0.051068 + Vib (Bot) 9 0.858632D+00 -0.066193 -0.152415 + Vib (Bot) 10 0.660763D+00 -0.179954 -0.414360 + Vib (Bot) 11 0.483857D+00 -0.315283 -0.725966 + Vib (Bot) 12 0.465383D+00 -0.332189 -0.764894 + Vib (Bot) 13 0.435681D+00 -0.360831 -0.830845 + Vib (Bot) 14 0.428320D+00 -0.368232 -0.847884 + Vib (Bot) 15 0.427141D+00 -0.369429 -0.850641 + Vib (Bot) 16 0.418370D+00 -0.378440 -0.871390 + Vib (Bot) 17 0.333879D+00 -0.476411 -1.096978 + Vib (Bot) 18 0.309423D+00 -0.509447 -1.173046 + Vib (Bot) 19 0.280529D+00 -0.552022 -1.271079 + Vib (Bot) 20 0.255226D+00 -0.593075 -1.365607 + Vib (Bot) 21 0.248776D+00 -0.604191 -1.391202 + Vib (V=0) 0.218871D+06 5.340188 12.296236 + Vib (V=0) 1 0.792305D+01 0.898892 2.069776 + Vib (V=0) 2 0.600197D+01 0.778294 1.792088 + Vib (V=0) 3 0.546690D+01 0.737741 1.698711 + Vib (V=0) 4 0.321600D+01 0.507316 1.168138 + Vib (V=0) 5 0.305623D+01 0.485186 1.117183 + Vib (V=0) 6 0.236129D+01 0.373149 0.859208 + Vib (V=0) 7 0.174008D+01 0.240568 0.553929 + Vib (V=0) 8 0.157374D+01 0.196932 0.453452 + Vib (V=0) 9 0.149360D+01 0.174236 0.401192 + Vib (V=0) 10 0.132862D+01 0.123400 0.284139 + Vib (V=0) 11 0.119579D+01 0.077653 0.178803 + Vib (V=0) 12 0.118307D+01 0.073010 0.168111 + Vib (V=0) 13 0.116319D+01 0.065650 0.151164 + Vib (V=0) 14 0.115838D+01 0.063849 0.147018 + Vib (V=0) 15 0.115761D+01 0.063562 0.146357 + Vib (V=0) 16 0.115195D+01 0.061432 0.141452 + Vib (V=0) 17 0.110123D+01 0.041877 0.096426 + Vib (V=0) 18 0.108800D+01 0.036628 0.084340 + Vib (V=0) 19 0.107332D+01 0.030729 0.070757 + Vib (V=0) 20 0.106137D+01 0.025868 0.059564 + Vib (V=0) 21 0.105847D+01 0.024679 0.056825 + Electronic 0.300000D+01 0.477121 1.098612 + Translational 0.148072D+09 8.170472 18.813206 + Rotational 0.540706D+07 6.732961 15.503215 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000252 0.000000058 -0.000000141 + 2 6 0.000000344 0.000000097 0.000000326 + 3 6 0.000000043 -0.000000072 -0.000000073 + 4 6 0.000000079 -0.000000240 -0.000000027 + 5 6 0.000000016 -0.000000137 -0.000000018 + 6 6 0.000000138 -0.000000105 0.000000381 + 7 6 -0.000000109 0.000000135 0.000000141 + 8 6 -0.000000321 0.000000255 -0.000000058 + 9 6 -0.000000238 -0.000000184 0.000000227 + 10 6 -0.000000202 -0.000000013 -0.000000019 + 11 6 -0.000000090 -0.000000003 -0.000000244 + 12 6 -0.000000025 0.000000110 -0.000000027 + 13 6 0.000000284 0.000000253 0.000000171 + 14 6 0.000000172 0.000000211 -0.000000152 + 15 6 0.000000029 -0.000000022 -0.000000162 + 16 6 0.000000111 -0.000000244 -0.000000110 + 17 6 0.000000206 -0.000000203 -0.000000370 + 18 6 -0.000000150 0.000000212 0.000000175 + 19 6 -0.000000131 0.000000393 -0.000000093 + 20 1 -0.000000161 -0.000000295 -0.000000188 + 21 1 -0.000000046 -0.000000398 -0.000000240 + 22 1 -0.000000137 -0.000000280 -0.000000006 + 23 1 -0.000000059 0.000000028 0.000000295 + 24 1 0.000000054 0.000000293 0.000000263 + 25 1 0.000000134 -0.000000201 0.000000219 + 26 1 -0.000000017 -0.000000346 0.000000012 + 27 1 -0.000000030 0.000000248 0.000000245 + 28 1 -0.000000031 0.000000293 0.000000068 + 29 1 -0.000000167 -0.000000082 -0.000000121 + 30 1 -0.000000121 -0.000000418 -0.000000232 + 31 1 -0.000000089 -0.000000270 -0.000000279 + 32 1 0.000000152 0.000000459 0.000000069 + 33 1 0.000000111 0.000000467 -0.000000032 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000000467 RMS 0.000000202 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000000527 RMS 0.000000088 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00395 0.00728 0.01233 0.01342 0.01499 + Eigenvalues --- 0.01570 0.01658 0.01675 0.01689 0.01703 + Eigenvalues --- 0.01746 0.01782 0.02139 0.02170 0.02231 + Eigenvalues --- 0.02260 0.02292 0.02329 0.02343 0.02477 + Eigenvalues --- 0.02514 0.02531 0.02602 0.02614 0.02631 + Eigenvalues --- 0.02689 0.02713 0.02719 0.02792 0.02820 + Eigenvalues --- 0.10717 0.10986 0.11049 0.11494 0.11539 + Eigenvalues --- 0.11648 0.11851 0.11917 0.12079 0.12194 + Eigenvalues --- 0.12323 0.12343 0.12692 0.12783 0.13022 + Eigenvalues --- 0.15412 0.17255 0.17837 0.18487 0.18775 + Eigenvalues --- 0.18836 0.19317 0.19393 0.19458 0.19492 + Eigenvalues --- 0.19622 0.19735 0.23818 0.27914 0.28477 + Eigenvalues --- 0.29120 0.31097 0.31194 0.32956 0.35378 + Eigenvalues --- 0.35387 0.35551 0.35582 0.35635 0.35721 + Eigenvalues --- 0.35752 0.35799 0.35845 0.35851 0.35980 + Eigenvalues --- 0.36038 0.36139 0.36258 0.39915 0.40319 + Eigenvalues --- 0.40443 0.41250 0.41948 0.43147 0.43401 + Eigenvalues --- 0.43768 0.45838 0.45930 0.46182 0.47139 + Eigenvalues --- 0.50534 0.50615 0.51034 + Angle between quadratic step and forces= 66.61 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63980 0.00000 0.00000 0.00000 0.00000 2.63981 + R2 2.62882 0.00000 0.00000 0.00000 0.00000 2.62882 + R3 2.68799 0.00000 0.00000 -0.00000 -0.00000 2.68799 + R4 2.68055 0.00000 0.00000 -0.00000 -0.00000 2.68055 + R5 2.61147 0.00000 0.00000 0.00000 0.00000 2.61147 + R6 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 + R7 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 + R8 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 + R9 2.63726 -0.00000 0.00000 -0.00000 -0.00000 2.63726 + R10 2.04514 -0.00000 0.00000 -0.00000 -0.00000 2.04514 + R11 2.61140 0.00000 0.00000 0.00000 0.00000 2.61140 + R12 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 + R13 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 + R14 2.69088 0.00000 0.00000 0.00000 0.00000 2.69088 + R15 2.68318 0.00000 0.00000 -0.00000 -0.00000 2.68318 + R16 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 + R17 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 + R18 2.65674 -0.00000 0.00000 -0.00000 -0.00000 2.65674 + R19 2.04623 -0.00000 0.00000 -0.00000 -0.00000 2.04623 + R20 2.78742 -0.00000 0.00000 -0.00000 -0.00000 2.78742 + R21 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 + R22 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 + R23 2.64846 -0.00000 0.00000 -0.00000 -0.00000 2.64846 + R24 2.62302 -0.00000 0.00000 0.00000 0.00000 2.62302 + R25 2.04556 -0.00000 0.00000 -0.00000 -0.00000 2.04555 + R26 2.62839 0.00000 0.00000 0.00000 0.00000 2.62839 + R27 2.04643 0.00000 0.00000 0.00000 0.00000 2.04643 + R28 2.62837 0.00000 0.00000 0.00000 0.00000 2.62837 + R29 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 + R30 2.62302 0.00000 0.00000 0.00000 0.00000 2.62302 + R31 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 + R32 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 + R33 2.60304 -0.00000 0.00000 0.00000 0.00000 2.60304 + R34 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 + R35 2.04521 0.00000 0.00000 0.00000 0.00000 2.04521 + A1 2.47206 0.00000 0.00000 -0.00000 -0.00000 2.47206 + A2 2.11342 -0.00000 0.00000 0.00000 0.00000 2.11342 + A3 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 + A4 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 + A5 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 + A6 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 + A7 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 + A8 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 + A9 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 + A10 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 + A11 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 + A12 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 + A13 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 + A14 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 + A15 2.09164 0.00000 0.00000 0.00000 0.00000 2.09165 + A16 2.08703 -0.00000 0.00000 -0.00000 -0.00000 2.08703 + A17 2.10907 -0.00000 0.00000 -0.00000 -0.00000 2.10906 + A18 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 + A19 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 + A20 2.11969 0.00000 0.00000 0.00000 0.00000 2.11969 + A21 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12168 + A22 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04148 + A23 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 + A24 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 + A25 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 + A26 2.12360 -0.00000 0.00000 -0.00000 -0.00000 2.12360 + A27 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 + A28 2.08246 0.00000 0.00000 -0.00000 -0.00000 2.08246 + A29 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 + A30 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 + A31 2.11658 -0.00000 0.00000 -0.00000 -0.00000 2.11658 + A32 2.11296 -0.00000 0.00000 -0.00000 -0.00000 2.11296 + A33 2.11233 -0.00000 0.00000 -0.00000 -0.00000 2.11233 + A34 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 + A35 2.11260 0.00000 0.00000 -0.00000 -0.00000 2.11260 + A36 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 + A37 2.08425 -0.00000 0.00000 0.00000 0.00000 2.08425 + A38 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 + A39 2.08804 0.00000 0.00000 0.00000 0.00000 2.08804 + A40 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 + A41 2.08361 -0.00000 0.00000 0.00000 0.00000 2.08361 + A42 2.09979 0.00000 0.00000 -0.00000 -0.00000 2.09979 + A43 2.09979 0.00000 0.00000 -0.00000 -0.00000 2.09979 + A44 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 + A45 2.09531 -0.00000 0.00000 -0.00000 -0.00000 2.09531 + A46 2.08814 0.00000 0.00000 0.00000 0.00000 2.08814 + A47 2.11273 -0.00000 0.00000 -0.00000 -0.00000 2.11272 + A48 2.08578 0.00000 0.00000 -0.00000 -0.00000 2.08578 + A49 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 + A50 2.12325 0.00000 0.00000 -0.00000 -0.00000 2.12325 + A51 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 + A52 2.07730 -0.00000 0.00000 0.00000 0.00000 2.07730 + A53 2.11451 -0.00000 0.00000 -0.00000 -0.00000 2.11451 + A54 2.07177 -0.00000 0.00000 -0.00000 -0.00000 2.07177 + A55 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 + D1 0.48412 -0.00000 0.00000 -0.00001 -0.00001 0.48411 + D2 -2.68544 -0.00000 0.00000 -0.00001 -0.00001 -2.68545 + D3 0.44332 -0.00000 0.00000 -0.00001 -0.00001 0.44331 + D4 -2.72693 -0.00000 0.00000 -0.00001 -0.00001 -2.72693 + D5 3.13208 -0.00000 0.00000 -0.00000 -0.00000 3.13208 + D6 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 + D7 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 + D8 -3.11655 0.00000 0.00000 0.00000 0.00000 -3.11655 + D9 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 + D10 0.01781 0.00000 0.00000 -0.00000 -0.00000 0.01781 + D11 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01325 + D12 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13237 + D13 -0.01055 -0.00000 0.00000 -0.00000 -0.00000 -0.01055 + D14 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 + D15 3.12338 -0.00000 0.00000 -0.00000 -0.00000 3.12337 + D16 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 + D17 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 + D18 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 + D19 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 + D20 -0.00317 -0.00000 0.00000 -0.00000 -0.00000 -0.00317 + D21 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 + D22 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 + D23 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 + D24 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 + D25 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 + D26 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 + D27 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 + D28 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 + D29 3.13339 0.00000 0.00000 0.00000 0.00000 3.13340 + D30 0.00914 0.00000 0.00000 0.00000 0.00000 0.00915 + D31 0.01919 0.00000 0.00000 0.00000 0.00000 0.01919 + D32 -3.10506 -0.00000 0.00000 0.00000 0.00000 -3.10506 + D33 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12593 + D34 0.03003 -0.00000 0.00000 -0.00000 -0.00000 0.03003 + D35 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 + D36 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 + D37 -0.01357 0.00000 0.00000 -0.00000 -0.00000 -0.01357 + D38 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 + D39 3.11049 0.00000 0.00000 -0.00000 -0.00000 3.11049 + D40 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 + D41 -3.13819 -0.00000 0.00000 -0.00000 -0.00000 -3.13819 + D42 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 + D43 -0.03401 0.00000 0.00000 -0.00000 -0.00000 -0.03401 + D44 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 + D45 2.50943 -0.00000 0.00000 -0.00001 -0.00001 2.50942 + D46 -0.63226 -0.00000 0.00000 -0.00002 -0.00002 -0.63228 + D47 -0.62841 -0.00000 0.00000 -0.00001 -0.00001 -0.62843 + D48 2.51308 -0.00000 0.00000 -0.00002 -0.00002 2.51306 + D49 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 + D50 3.11550 -0.00000 0.00000 0.00000 0.00000 3.11550 + D51 -3.13744 0.00000 0.00000 0.00000 0.00000 -3.13744 + D52 -0.02970 0.00000 0.00000 0.00000 0.00000 -0.02970 + D53 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 + D54 -0.03020 -0.00000 0.00000 -0.00000 -0.00000 -0.03020 + D55 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 + D56 3.11149 0.00000 0.00000 0.00000 0.00000 3.11149 + D57 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 + D58 -0.02958 0.00000 0.00000 0.00000 0.00000 -0.02958 + D59 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 + D60 3.11191 -0.00000 0.00000 0.00000 0.00000 3.11191 + D61 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 + D62 3.13096 0.00000 0.00000 0.00000 0.00000 3.13096 + D63 -3.11224 -0.00000 0.00000 -0.00000 -0.00000 -3.11224 + D64 0.01992 -0.00000 0.00000 -0.00000 -0.00000 0.01992 + D65 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 + D66 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 + D67 -3.13144 -0.00000 0.00000 -0.00000 -0.00000 -3.13144 + D68 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 + D69 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 + D70 -3.13167 0.00000 0.00000 0.00000 0.00000 -3.13167 + D71 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 + D72 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 + D73 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 + D74 -3.11245 0.00000 0.00000 -0.00000 -0.00000 -3.11245 + D75 3.13099 -0.00000 0.00000 -0.00000 -0.00000 3.13099 + D76 0.01979 -0.00000 0.00000 -0.00000 -0.00000 0.01979 + D77 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 + D78 3.12549 -0.00000 0.00000 -0.00000 -0.00000 3.12549 + D79 -3.10936 0.00000 0.00000 0.00000 0.00000 -3.10936 + D80 0.01767 -0.00000 0.00000 -0.00000 -0.00000 0.01767 + Item Value Threshold Converged? + Maximum Force 0.000001 0.000015 YES + RMS Force 0.000000 0.000010 YES + Maximum Displacement 0.000071 0.000060 NO + RMS Displacement 0.000019 0.000040 YES + Predicted change in Energy=-8.897348D-12 + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3969 -DE/DX = 0.0 ! + ! R2 R(1,8) 1.3911 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.4224 -DE/DX = 0.0 ! + ! R4 R(2,7) 1.4185 -DE/DX = 0.0 ! + ! R5 R(3,4) 1.3819 -DE/DX = 0.0 ! + ! R6 R(3,20) 1.0821 -DE/DX = 0.0 ! + ! R7 R(4,5) 1.3955 -DE/DX = 0.0 ! + ! R8 R(4,21) 1.0832 -DE/DX = 0.0 ! + ! R9 R(5,6) 1.3956 -DE/DX = 0.0 ! + ! R10 R(5,22) 1.0822 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.3819 -DE/DX = 0.0 ! + ! R12 R(6,23) 1.083 -DE/DX = 0.0 ! + ! R13 R(7,24) 1.0822 -DE/DX = 0.0 ! + ! R14 R(8,9) 1.424 -DE/DX = 0.0 ! + ! R15 R(8,19) 1.4199 -DE/DX = 0.0 ! + ! R16 R(9,10) 1.3775 -DE/DX = 0.0 ! + ! R17 R(9,25) 1.0821 -DE/DX = 0.0 ! + ! R18 R(10,11) 1.4059 -DE/DX = 0.0 ! + ! R19 R(10,26) 1.0828 -DE/DX = 0.0 ! + ! R20 R(11,12) 1.475 -DE/DX = 0.0 ! + ! R21 R(11,18) 1.406 -DE/DX = 0.0 ! + ! R22 R(12,13) 1.4015 -DE/DX = 0.0 ! + ! R23 R(12,17) 1.4015 -DE/DX = 0.0 ! + ! R24 R(13,14) 1.388 -DE/DX = 0.0 ! + ! R25 R(13,27) 1.0825 -DE/DX = 0.0 ! + ! R26 R(14,15) 1.3909 -DE/DX = 0.0 ! + ! R27 R(14,28) 1.0829 -DE/DX = 0.0 ! + ! R28 R(15,16) 1.3909 -DE/DX = 0.0 ! + ! R29 R(15,29) 1.0825 -DE/DX = 0.0 ! + ! R30 R(16,17) 1.388 -DE/DX = 0.0 ! + ! R31 R(16,30) 1.0829 -DE/DX = 0.0 ! + ! R32 R(17,31) 1.0825 -DE/DX = 0.0 ! + ! R33 R(18,19) 1.3775 -DE/DX = 0.0 ! + ! R34 R(18,32) 1.0826 -DE/DX = 0.0 ! + ! R35 R(19,33) 1.0823 -DE/DX = 0.0 ! + ! A1 A(2,1,8) 141.6384 -DE/DX = 0.0 ! + ! A2 A(1,2,3) 121.0901 -DE/DX = 0.0 ! + ! A3 A(1,2,7) 121.2338 -DE/DX = 0.0 ! + ! A4 A(3,2,7) 117.6576 -DE/DX = 0.0 ! + ! A5 A(2,3,4) 120.7243 -DE/DX = 0.0 ! + ! A6 A(2,3,20) 118.9199 -DE/DX = 0.0 ! + ! A7 A(4,3,20) 120.3544 -DE/DX = 0.0 ! + ! A8 A(3,4,5) 120.5991 -DE/DX = 0.0 ! + ! A9 A(3,4,21) 119.5279 -DE/DX = 0.0 ! + ! A10 A(5,4,21) 119.8718 -DE/DX = 0.0 ! + ! A11 A(4,5,6) 119.5922 -DE/DX = 0.0 ! + ! A12 A(4,5,22) 120.1897 -DE/DX = 0.0 ! + ! A13 A(6,5,22) 120.2175 -DE/DX = 0.0 ! + ! A14 A(5,6,7) 120.5794 -DE/DX = 0.0 ! + ! A15 A(5,6,23) 119.8424 -DE/DX = 0.0 ! + ! A16 A(7,6,23) 119.578 -DE/DX = 0.0 ! + ! A17 A(2,7,6) 120.8405 -DE/DX = 0.0 ! + ! A18 A(2,7,24) 118.706 -DE/DX = 0.0 ! + ! A19 A(6,7,24) 120.4531 -DE/DX = 0.0 ! + ! A20 A(1,8,9) 121.4493 -DE/DX = 0.0 ! + ! A21 A(1,8,19) 121.5636 -DE/DX = 0.0 ! + ! A22 A(9,8,19) 116.968 -DE/DX = 0.0 ! + ! A23 A(8,9,10) 121.0301 -DE/DX = 0.0 ! + ! A24 A(8,9,25) 118.9228 -DE/DX = 0.0 ! + ! A25 A(10,9,25) 120.0396 -DE/DX = 0.0 ! + ! A26 A(9,10,11) 121.6731 -DE/DX = 0.0 ! + ! A27 A(9,10,26) 118.9769 -DE/DX = 0.0 ! + ! A28 A(11,10,26) 119.3159 -DE/DX = 0.0 ! + ! A29 A(10,11,12) 121.214 -DE/DX = 0.0 ! + ! A30 A(10,11,18) 117.5144 -DE/DX = 0.0 ! + ! A31 A(12,11,18) 121.2712 -DE/DX = 0.0 ! + ! A32 A(11,12,13) 121.0634 -DE/DX = 0.0 ! + ! A33 A(11,12,17) 121.0276 -DE/DX = 0.0 ! + ! A34 A(13,12,17) 117.909 -DE/DX = 0.0 ! + ! A35 A(12,13,14) 121.0429 -DE/DX = 0.0 ! + ! A36 A(12,13,27) 119.5151 -DE/DX = 0.0 ! + ! A37 A(14,13,27) 119.419 -DE/DX = 0.0 ! + ! A38 A(13,14,15) 120.3116 -DE/DX = 0.0 ! + ! A39 A(13,14,28) 119.6358 -DE/DX = 0.0 ! + ! A40 A(15,14,28) 120.0504 -DE/DX = 0.0 ! + ! A41 A(14,15,16) 119.3822 -DE/DX = 0.0 ! + ! A42 A(14,15,29) 120.3088 -DE/DX = 0.0 ! + ! A43 A(16,15,29) 120.309 -DE/DX = 0.0 ! + ! A44 A(15,16,17) 120.3041 -DE/DX = 0.0 ! + ! A45 A(15,16,30) 120.0522 -DE/DX = 0.0 ! + ! A46 A(17,16,30) 119.6416 -DE/DX = 0.0 ! + ! A47 A(12,17,16) 121.0502 -DE/DX = 0.0 ! + ! A48 A(12,17,31) 119.5061 -DE/DX = 0.0 ! + ! A49 A(16,17,31) 119.4209 -DE/DX = 0.0 ! + ! A50 A(11,18,19) 121.653 -DE/DX = 0.0 ! + ! A51 A(11,18,32) 119.2985 -DE/DX = 0.0 ! + ! A52 A(19,18,32) 119.0206 -DE/DX = 0.0 ! + ! A53 A(8,19,18) 121.1527 -DE/DX = 0.0 ! + ! A54 A(8,19,33) 118.7037 -DE/DX = 0.0 ! + ! A55 A(18,19,33) 120.1385 -DE/DX = 0.0 ! + ! D1 D(8,1,2,3) 27.7376 -DE/DX = 0.0 ! + ! D2 D(8,1,2,7) -153.865 -DE/DX = 0.0 ! + ! D3 D(2,1,8,9) 25.3997 -DE/DX = 0.0 ! + ! D4 D(2,1,8,19) -156.2418 -DE/DX = 0.0 ! + ! D5 D(1,2,3,4) 179.4551 -DE/DX = 0.0 ! + ! D6 D(1,2,3,20) -0.112 -DE/DX = 0.0 ! + ! D7 D(7,2,3,4) 1.0021 -DE/DX = 0.0 ! + ! D8 D(7,2,3,20) -178.565 -DE/DX = 0.0 ! + ! D9 D(1,2,7,6) -179.2097 -DE/DX = 0.0 ! + ! D10 D(1,2,7,24) 1.0207 -DE/DX = 0.0 ! + ! D11 D(3,2,7,6) -0.7591 -DE/DX = 0.0 ! + ! D12 D(3,2,7,24) 179.4713 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) -0.6047 -DE/DX = 0.0 ! + ! D14 D(2,3,4,21) 179.7961 -DE/DX = 0.0 ! + ! D15 D(20,3,4,5) 178.9562 -DE/DX = 0.0 ! + ! D16 D(20,3,4,21) -0.643 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) -0.0663 -DE/DX = 0.0 ! + ! D18 D(3,4,5,22) -179.7797 -DE/DX = 0.0 ! + ! D19 D(21,4,5,6) 179.5315 -DE/DX = 0.0 ! + ! D20 D(21,4,5,22) -0.1819 -DE/DX = 0.0 ! + ! D21 D(4,5,6,7) 0.3117 -DE/DX = 0.0 ! + ! D22 D(4,5,6,23) -179.8136 -DE/DX = 0.0 ! + ! D23 D(22,5,6,7) -179.975 -DE/DX = 0.0 ! + ! D24 D(22,5,6,23) -0.1003 -DE/DX = 0.0 ! + ! D25 D(5,6,7,2) 0.1165 -DE/DX = 0.0 ! + ! D26 D(5,6,7,24) 179.882 -DE/DX = 0.0 ! + ! D27 D(23,6,7,2) -179.7585 -DE/DX = 0.0 ! + ! D28 D(23,6,7,24) 0.007 -DE/DX = 0.0 ! + ! D29 D(1,8,9,10) 179.5305 -DE/DX = 0.0 ! + ! D30 D(1,8,9,25) 0.5241 -DE/DX = 0.0 ! + ! D31 D(19,8,9,10) 1.0998 -DE/DX = 0.0 ! + ! D32 D(19,8,9,25) -177.9067 -DE/DX = 0.0 ! + ! D33 D(1,8,19,18) -179.1025 -DE/DX = 0.0 ! + ! D34 D(1,8,19,33) 1.7204 -DE/DX = 0.0 ! + ! D35 D(9,8,19,18) -0.6737 -DE/DX = 0.0 ! + ! D36 D(9,8,19,33) -179.8508 -DE/DX = 0.0 ! + ! D37 D(8,9,10,11) -0.7776 -DE/DX = 0.0 ! + ! D38 D(8,9,10,26) -178.6409 -DE/DX = 0.0 ! + ! D39 D(25,9,10,11) 178.2179 -DE/DX = 0.0 ! + ! D40 D(25,9,10,26) 0.3545 -DE/DX = 0.0 ! + ! D41 D(9,10,11,12) -179.8049 -DE/DX = 0.0 ! + ! D42 D(9,10,11,18) -0.0118 -DE/DX = 0.0 ! + ! D43 D(26,10,11,12) -1.9486 -DE/DX = 0.0 ! + ! D44 D(26,10,11,18) 177.8445 -DE/DX = 0.0 ! + ! D45 D(10,11,12,13) 143.7791 -DE/DX = 0.0 ! + ! D46 D(10,11,12,17) -36.2269 -DE/DX = 0.0 ! + ! D47 D(18,11,12,13) -36.0062 -DE/DX = 0.0 ! + ! D48 D(18,11,12,17) 143.9877 -DE/DX = 0.0 ! + ! D49 D(10,11,18,19) 0.4452 -DE/DX = 0.0 ! + ! D50 D(10,11,18,32) 178.5052 -DE/DX = 0.0 ! + ! D51 D(12,11,18,19) -179.7618 -DE/DX = 0.0 ! + ! D52 D(12,11,18,32) -1.7018 -DE/DX = 0.0 ! + ! D53 D(11,12,13,14) -179.9784 -DE/DX = 0.0 ! + ! D54 D(11,12,13,27) -1.7303 -DE/DX = 0.0 ! + ! D55 D(17,12,13,14) 0.0275 -DE/DX = 0.0 ! + ! D56 D(17,12,13,27) 178.2755 -DE/DX = 0.0 ! + ! D57 D(11,12,17,16) -179.9517 -DE/DX = 0.0 ! + ! D58 D(11,12,17,31) -1.6947 -DE/DX = 0.0 ! + ! D59 D(13,12,17,16) 0.0424 -DE/DX = 0.0 ! + ! D60 D(13,12,17,31) 178.2995 -DE/DX = 0.0 ! + ! D61 D(12,13,14,15) -0.0683 -DE/DX = 0.0 ! + ! D62 D(12,13,14,28) 179.3908 -DE/DX = 0.0 ! + ! D63 D(27,13,14,15) -178.318 -DE/DX = 0.0 ! + ! D64 D(27,13,14,28) 1.1411 -DE/DX = 0.0 ! + ! D65 D(13,14,15,16) 0.0388 -DE/DX = 0.0 ! + ! D66 D(13,14,15,29) -179.9658 -DE/DX = 0.0 ! + ! D67 D(28,14,15,16) -179.4181 -DE/DX = 0.0 ! + ! D68 D(28,14,15,29) 0.5773 -DE/DX = 0.0 ! + ! D69 D(14,15,16,17) 0.0306 -DE/DX = 0.0 ! + ! D70 D(14,15,16,30) -179.4316 -DE/DX = 0.0 ! + ! D71 D(29,15,16,17) -179.9648 -DE/DX = 0.0 ! + ! D72 D(29,15,16,30) 0.573 -DE/DX = 0.0 ! + ! D73 D(15,16,17,12) -0.0719 -DE/DX = 0.0 ! + ! D74 D(15,16,17,31) -178.3304 -DE/DX = 0.0 ! + ! D75 D(30,16,17,12) 179.3925 -DE/DX = 0.0 ! + ! D76 D(30,16,17,31) 1.1339 -DE/DX = 0.0 ! + ! D77 D(11,18,19,8) -0.0878 -DE/DX = 0.0 ! + ! D78 D(11,18,19,33) 179.0775 -DE/DX = 0.0 ! + ! D79 D(32,18,19,8) -178.1531 -DE/DX = 0.0 ! + ! D80 D(32,18,19,33) 1.0123 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.261806D+00 0.665443D+00 0.221968D+01 + x -0.645695D-01 -0.164119D+00 -0.547443D+00 + y -0.715964D-01 -0.181980D+00 -0.607020D+00 + z 0.243407D+00 0.618678D+00 0.206369D+01 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.264922D+03 0.392574D+02 0.436798D+02 + aniso 0.314379D+03 0.465862D+02 0.518341D+02 + xx 0.467045D+03 0.692090D+02 0.770054D+02 + yx -0.727704D+00 -0.107835D+00 -0.119982D+00 + yy 0.133223D+03 0.197416D+02 0.219654D+02 + zx 0.231165D+02 0.342552D+01 0.381140D+01 + zy -0.288234D+02 -0.427118D+01 -0.475233D+01 + zz 0.194499D+03 0.288218D+02 0.320685D+02 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 3.77097151 -0.40980180 -2.30991381 + 6 6.29073202 -0.51246681 -1.52963684 + 6 6.97124447 -1.62038334 0.82296474 + 6 9.47066399 -1.73329164 1.57123807 + 6 11.38030338 -0.78269209 0.02079436 + 6 10.75575632 0.28845059 -2.30681214 + 6 8.26544734 0.42556215 -3.08075638 + 6 1.32132511 -0.31635392 -1.36059565 + 6 0.80000552 0.68063363 1.08379949 + 6 -1.63427884 0.78197114 2.00050805 + 6 -3.70286507 -0.06034554 0.56185482 + 6 -6.30269159 0.06446402 1.55936028 + 6 -8.34896855 0.62588863 -0.02547587 + 6 -10.79504401 0.74396100 0.91422132 + 6 -11.25978324 0.30110182 3.46300665 + 6 -9.25037633 -0.25968958 5.06179433 + 6 -6.80400621 -0.37507003 4.12253130 + 6 -3.20137679 -1.01779325 -1.86534504 + 6 -0.77864093 -1.14963951 -2.80808914 + 1 5.49947792 -2.38840180 2.01681213 + 1 9.94702653 -2.57947071 3.37318449 + 1 13.33423073 -0.88368370 0.61625709 + 1 12.23210687 1.02332263 -3.51861264 + 1 7.78517555 1.26027052 -4.88498205 + 1 2.34931865 1.39290919 2.21238612 + 1 -1.96387067 1.59114122 3.85082170 + 1 -8.01189453 1.02608261 -2.00297998 + 1 -12.34208393 1.19981804 -0.34543263 + 1 -13.16761704 0.39218214 4.19557596 + 1 -9.59086515 -0.62517443 7.04633475 + 1 -5.26672980 -0.86420697 5.38035105 + 1 -4.74852091 -1.72402695 -3.00229148 + 1 -0.44266964 -1.92123468 -4.67213008 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.261806D+00 0.665443D+00 0.221968D+01 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.261806D+00 0.665443D+00 0.221968D+01 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.264922D+03 0.392574D+02 0.436798D+02 + aniso 0.314379D+03 0.465862D+02 0.518341D+02 + xx 0.461649D+03 0.684093D+02 0.761156D+02 + yx -0.847986D+01 -0.125659D+01 -0.139814D+01 + yy 0.122666D+03 0.181773D+02 0.202249D+02 + zx -0.432099D+02 -0.640305D+01 -0.712435D+01 + zy -0.729107D+01 -0.108042D+01 -0.120213D+01 + zz 0.210452D+03 0.311858D+02 0.346988D+02 + + ---------------------------------------------------------------------- + Unable to Open any file for archive entry. + 1\1\GINC-P2303\Freq\UB3LYP\def2TZVP\C19H14(3)\ROWENJ\11-Apr-2025\0\\#N + Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/def2TZVP Freq\\Ti + tle: dol-1-pen-5-pen structure from SMILES\\0,3\C,2.2416618106,0.05607 + 97257,-0.7035995002\C,3.4330948737,-0.1556649369,-0.0057109173\C,3.495 + 3047425,-1.0722708728,1.0802248494\C,4.6806794177,-1.2842183555,1.7582 + 309093\C,5.8441330567,-0.6116252571,1.3822268218\C,5.8080232819,0.2816 + 226936,0.3105707649\C,4.6302204349,0.5094280776,-0.3753734808\C,0.8605 + 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termination of Gaussian 16 at Fri Apr 11 19:33:42 2025. diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 63fffbc..d39e589 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -513,6 +513,7 @@ regressions: - loc_entry: Gaussian/Gaussian16/H3_natcharge.log - loc_entry: Gaussian/Gaussian16/Pyridine_opt-eomccsd.log - loc_entry: Gaussian/Gaussian16/co_pbe1pbe_631ppGss.log + - loc_entry: Gaussian/Gaussian16/dol-1-pen-5-pen-trip.out - loc_entry: Gaussian/Gaussian16/issue1153.log - loc_entry: Gaussian/Gaussian16/issue851.log - loc_entry: Gaussian/Gaussian16/issue962.log From ed9b938b693e6729eeaaba55e981d30272418817 Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Thu, 8 May 2025 22:32:14 -0400 Subject: [PATCH 2/2] Gaussian: smaller examples of NBO in geometry optimization --- Gaussian/Gaussian16/water_cation_nbo_opt.out | 1636 ++++++++++++++++ Gaussian/Gaussian16/water_neutral_nbo_opt.out | 1087 +++++++++++ .../Gaussian16/water_neutral_nbo_opt_freq.out | 1726 +++++++++++++++++ regressionfiles.yaml | 3 + 4 files changed, 4452 insertions(+) create mode 100644 Gaussian/Gaussian16/water_cation_nbo_opt.out create mode 100644 Gaussian/Gaussian16/water_neutral_nbo_opt.out create mode 100644 Gaussian/Gaussian16/water_neutral_nbo_opt_freq.out diff --git a/Gaussian/Gaussian16/water_cation_nbo_opt.out b/Gaussian/Gaussian16/water_cation_nbo_opt.out new file mode 100644 index 0000000..b9fb645 --- /dev/null +++ b/Gaussian/Gaussian16/water_cation_nbo_opt.out @@ -0,0 +1,1636 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe "/tmp/Gau-3820492.inp" -scrdir="/tmp/" + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe PID= 3820494. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 6-May-2025 + ****************************************** + %chk=water_cation_nbo_opt.chk + ----------------------- + # hf/sto-3g opt pop=nbo + ----------------------- + 1/18=20,19=15,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=9,25=1,30=1,71=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; + 7//1,2,3,16; + 1/18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=9,25=1,30=1,71=1/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/18=20,19=15/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; + 99/9=1/99; + ----- + Water + ----- + Symbolic Z-matrix: + Charge = 1 Multiplicity = 2 + O + H 1 R1 + H 1 R1 2 A1 + Variables: + R1 0.99 + A1 106. + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.99 estimate D2E/DX2 ! + ! R2 R(1,3) 0.99 estimate D2E/DX2 ! + ! A1 A(2,1,3) 106.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 20 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.990000 + 3 1 0 0.951649 0.000000 -0.272881 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.990000 0.000000 + 3 H 0.990000 1.581298 0.000000 + Stoichiometry H2O(1+,2) + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.119159 + 2 1 0 -0.000000 0.790649 -0.476637 + 3 1 0 -0.000000 -0.790649 -0.476637 + --------------------------------------------------------------------- + Rotational constants (GHZ): 795.3367043 401.0831699 266.6255997 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 8.8870062650 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.64D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(UHF) = -74.6652984799 A.U. after 10 cycles + NFock= 10 Conv=0.45D-09 -V/T= 2.0227 + = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5030 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7561, after 0.7500 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (B1) (A1) + Virtual (A1) (B2) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -21.02002 -1.90305 -1.17768 -1.10250 -1.05200 + Alpha virt. eigenvalues -- 0.05895 0.17311 + Beta occ. eigenvalues -- -20.98895 -1.73053 -1.13493 -0.99269 + Beta virt. eigenvalues -- -0.21391 0.08948 0.19355 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.394314 0.246325 0.246325 + 2 H 0.246325 0.340504 -0.030311 + 3 H 0.246325 -0.030311 0.340504 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 1.162275 -0.018655 -0.018655 + 2 H -0.018655 -0.047226 0.003397 + 3 H -0.018655 0.003397 -0.047226 + Mulliken charges and spin densities: + 1 2 + 1 O 0.113036 1.124966 + 2 H 0.443482 -0.062483 + 3 H 0.443482 -0.062483 + Sum of Mulliken charges = 1.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 1.000000 1.000000 + Electronic spatial extent (au): = 14.7338 + Charge= 1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= -2.4718 Tot= 2.4718 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.6932 YY= -2.1703 ZZ= -4.2207 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.9985 YY= 1.5245 ZZ= -0.5260 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0000 ZZZ= -1.0592 XYY= -0.0000 + XXY= -0.0000 XXZ= -0.0804 XZZ= -0.0000 YZZ= -0.0000 + YYZ= -1.6295 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.3188 YYYY= -3.6580 ZZZZ= -3.8417 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -1.3491 XXZZ= -1.0715 YYZZ= -0.8431 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 8.887006265008D+00 E-N=-1.890104069147D+02 KE= 7.300815549947D+01 + Symmetry A1 KE= 6.709774996932D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 2.528731226009D+00 + Symmetry B2 KE= 3.381674304146D+00 + Symmetry A1 SP= 3.198544187001D-15 + Symmetry A2 SP= 0.000000000000D+00 + Symmetry B1 SP= 1.000000000000D+00 + Symmetry B2 SP=-1.410763866838D-15 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.18204 -110.35459 -39.37726 -36.81033 + 2 H(1) -0.02206 -98.59628 -35.18160 -32.88818 + 3 H(1) -0.02206 -98.59628 -35.18160 -32.88818 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.713426 -1.291718 -1.421709 + 2 Atom -0.068004 0.080611 -0.012607 + 3 Atom -0.068004 0.080611 -0.012607 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.000000 -0.000000 0.000000 + 2 Atom -0.000000 0.000000 -0.161364 + 3 Atom 0.000000 0.000000 0.161364 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.4217 102.874 36.708 34.315 0.0000 -0.0000 1.0000 + 1 O(17) Bbb -1.2917 93.468 33.352 31.177 0.0000 1.0000 0.0000 + Bcc 2.7134 -196.342 -70.060 -65.493 1.0000 -0.0000 -0.0000 + + Baa -0.1340 -71.474 -25.504 -23.841 -0.0000 0.6010 0.7992 + 2 H(1) Bbb -0.0680 -36.284 -12.947 -12.103 1.0000 0.0000 0.0000 + Bcc 0.2020 107.758 38.451 35.944 -0.0000 0.7992 -0.6010 + + Baa -0.1340 -71.474 -25.504 -23.841 -0.0000 -0.6010 0.7992 + 3 H(1) Bbb -0.0680 -36.284 -12.947 -12.103 1.0000 -0.0000 0.0000 + Bcc 0.2020 107.758 38.451 35.944 0.0000 0.7992 0.6010 + + + --------------------------------------------------------------------------------- + + ******************************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: Water + + Storage needed: 205 in NPA, 237 in NBO ( 104857537 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy + -------------------------------------------- + 1 O 1 S Cor( 1S) 2.00000 + 2 O 1 S Val( 2S) 1.80795 + 3 O 1 px Val( 2p) 1.00000 + 4 O 1 py Val( 2p) 1.37460 + 5 O 1 pz Val( 2p) 1.68198 + + 6 H 2 S Val( 1S) 0.56774 + + 7 H 3 S Val( 1S) 0.56774 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 0.13548 2.00000 5.86453 0.00000 7.86452 + H 2 0.43226 0.00000 0.56774 0.00000 0.56774 + H 3 0.43226 0.00000 0.56774 0.00000 0.56774 + ======================================================================= + * Total * 1.00000 2.00000 7.00000 0.00000 9.00000 + + Natural Population + -------------------------------------------------------- + Core 2.00000 ( 99.9998% of 2) + Valence 7.00000 (100.0001% of 7) + Natural Minimal Basis 9.00000 (100.0000% of 9) + Natural Rydberg Basis 0.00000 ( 0.0000% of 9) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 1.81)2p( 4.06) + H 2 1S( 0.57) + H 3 1S( 0.57) + + + *************************************************** + ******* Alpha spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 1.00000 -20.90107 + 2 O 1 S Val( 2S) 0.91694 -1.77512 + 3 O 1 px Val( 2p) 1.00000 -1.10250 + 4 O 1 py Val( 2p) 0.71174 -0.78830 + 5 O 1 pz Val( 2p) 0.85196 -0.91079 + + 6 H 2 S Val( 1S) 0.25968 -0.27271 + + 7 H 3 S Val( 1S) 0.25968 -0.27271 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 -0.48063 1.00000 3.48064 0.00000 4.48063 + H 2 0.24032 0.00000 0.25968 0.00000 0.25968 + H 3 0.24032 0.00000 0.25968 0.00000 0.25968 + ======================================================================= + * Total * -0.00000 1.00000 4.00000 0.00000 5.00000 + + Natural Population + -------------------------------------------------------- + Core 1.00000 ( 99.9997% of 1) + Valence 4.00000 (100.0001% of 4) + Natural Minimal Basis 5.00000 (100.0000% of 5) + Natural Rydberg Basis 0.00000 ( 0.0000% of 5) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 0.92)2p( 2.56) + H 2 1S( 0.26) + H 3 1S( 0.26) + + + NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 0.90 4.99787 0.00213 1 2 0 2 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 1.00000 (100.000% of 1) + Valence Lewis 3.99787 ( 99.947% of 4) + ================== ============================ + Total Lewis 4.99787 ( 99.957% of 5) + ----------------------------------------------------- + Valence non-Lewis 0.00213 ( 0.043% of 5) + Rydberg non-Lewis 0.00000 ( 0.000% of 5) + ================== ============================ + Total non-Lewis 0.00213 ( 0.043% of 5) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (0.99894) BD ( 1) O 1 - H 2 + ( 74.08%) 0.8607* O 1 s( 17.97%)p 4.56( 82.03%) + 0.0000 0.4239 0.0000 0.7071 -0.5659 + ( 25.92%) 0.5091* H 2 s(100.00%) + 1.0000 + 2. (0.99894) BD ( 1) O 1 - H 3 + ( 74.08%) 0.8607* O 1 s( 17.97%)p 4.56( 82.03%) + -0.0000 -0.4239 0.0000 0.7071 0.5659 + ( 25.92%) 0.5091* H 3 s(100.00%) + -1.0000 + 3. (1.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (1.00000) LP ( 1) O 1 s( 64.06%)p 0.56( 35.94%) + 0.0000 0.8004 0.0000 0.0000 0.5995 + 5. (1.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 6. (0.00107) BD*( 1) O 1 - H 2 + ( 25.92%) 0.5091* O 1 s( 17.97%)p 4.56( 82.03%) + -0.0000 -0.4239 -0.0000 -0.7071 0.5659 + ( 74.08%) -0.8607* H 2 s(100.00%) + -1.0000 + 7. (0.00107) BD*( 1) O 1 - H 3 + ( 25.92%) 0.5091* O 1 s( 17.97%)p 4.56( 82.03%) + 0.0000 0.4239 -0.0000 -0.7071 -0.5659 + ( 74.08%) -0.8607* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 1. BD ( 1) O 1 - H 2 127.0 90.0 128.7 90.0 1.7 -- -- -- + 2. BD ( 1) O 1 - H 3 127.0 270.0 128.7 270.0 1.7 -- -- -- + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.25 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) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 0.98 1.51 0.049 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 0.98 1.51 0.049 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 0.99894 -1.39447 7(g) + 2. BD ( 1) O 1 - H 3 0.99894 -1.39447 6(g) + 3. CR ( 1) O 1 1.00000 -20.90107 + 4. LP ( 1) O 1 1.00000 -1.45958 + 5. LP ( 2) O 1 1.00000 -1.10250 + 6. BD*( 1) O 1 - H 2 0.00107 0.11444 + 7. BD*( 1) O 1 - H 3 0.00107 0.11444 + ------------------------------- + Total Lewis 4.99787 ( 99.9574%) + Valence non-Lewis 0.00213 ( 0.0426%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 5.00000 (100.0000%) + Charge unit 1 0.00000 + + + *************************************************** + ******* Beta spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 1.00000 -20.87487 + 2 O 1 S Val( 2S) 0.89101 -1.54940 + 3 O 1 px Val( 2p) 0.00000 -0.21391 + 4 O 1 py Val( 2p) 0.66286 -0.68706 + 5 O 1 pz Val( 2p) 0.83002 -0.83421 + + 6 H 2 S Val( 1S) 0.30805 -0.30927 + + 7 H 3 S Val( 1S) 0.30805 -0.30927 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 0.61611 1.00000 2.38389 0.00000 3.38389 + H 2 0.19195 0.00000 0.30805 0.00000 0.30805 + H 3 0.19195 0.00000 0.30805 0.00000 0.30805 + ======================================================================= + * Total * 1.00000 1.00000 3.00000 0.00000 4.00000 + + Natural Population + -------------------------------------------------------- + Core 1.00000 ( 99.9998% of 1) + Valence 3.00000 (100.0001% of 3) + Natural Minimal Basis 4.00000 (100.0000% of 4) + Natural Rydberg Basis 0.00000 ( 0.0000% of 4) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 0.89)2p( 1.49) + H 2 1S( 0.31) + H 3 1S( 0.31) + + + NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 0.90 3.99801 0.00199 1 2 0 1 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 1.00000 (100.000% of 1) + Valence Lewis 2.99801 ( 99.934% of 3) + ================== ============================ + Total Lewis 3.99801 ( 99.950% of 4) + ----------------------------------------------------- + Valence non-Lewis 0.00199 ( 0.050% of 4) + Rydberg non-Lewis 0.00000 ( 0.000% of 4) + ================== ============================ + Total non-Lewis 0.00199 ( 0.050% of 4) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (0.99901) BD ( 1) O 1 - H 2 + ( 69.23%) 0.8321* O 1 s( 19.53%)p 4.12( 80.47%) + 0.0000 0.4420 0.0000 0.7071 -0.5520 + ( 30.77%) 0.5547* H 2 s(100.00%) + 1.0000 + 2. (0.99901) BD ( 1) O 1 - H 3 + ( 69.23%) 0.8321* O 1 s( 19.53%)p 4.12( 80.47%) + -0.0000 -0.4420 0.0000 0.7071 0.5520 + ( 30.77%) 0.5547* H 3 s(100.00%) + -1.0000 + 3. (1.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (1.00000) LP ( 1) O 1 s( 60.93%)p 0.64( 39.07%) + 0.0000 0.7806 0.0000 0.0000 0.6251 + 5. (0.00000) LP*( 2) O 1 s( 0.00%)p 1.00(100.00%) + 6. (0.00099) BD*( 1) O 1 - H 2 + ( 30.77%) 0.5547* O 1 s( 19.53%)p 4.12( 80.47%) + -0.0000 -0.4420 -0.0000 -0.7071 0.5520 + ( 69.23%) -0.8321* H 2 s(100.00%) + -1.0000 + 7. (0.00099) BD*( 1) O 1 - H 3 + ( 30.77%) 0.5547* O 1 s( 19.53%)p 4.12( 80.47%) + 0.0000 0.4420 -0.0000 -0.7071 -0.5520 + ( 69.23%) -0.8321* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.25 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) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 0.95 1.48 0.047 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 0.95 1.48 0.047 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 0.99901 -1.33656 7(g) + 2. BD ( 1) O 1 - H 3 0.99901 -1.33656 6(g) + 3. CR ( 1) O 1 1.00000 -20.87487 + 4. LP ( 1) O 1 1.00000 -1.29603 + 5. LP*( 2) O 1 0.00000 -0.21391 + 6. BD*( 1) O 1 - H 2 0.00099 0.13998 + 7. BD*( 1) O 1 - H 3 0.00099 0.13998 + ------------------------------- + Total Lewis 3.99801 ( 99.9503%) + Valence non-Lewis 0.00199 ( 0.0497%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 4.00000 (100.0000%) + Charge unit 1 1.00000 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.036914946 0.000000000 -0.027817407 + 2 1 -0.008919771 -0.000000000 0.050239533 + 3 1 0.045834717 -0.000000000 -0.022422126 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.050239533 RMS 0.028565067 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.050239533 RMS 0.042136641 + Search for a local minimum. + Step number 1 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 A1 + R1 0.49491 + R2 0.00000 0.49491 + A1 0.00000 0.00000 0.16000 + ITU= 0 + Eigenvalues --- 0.16000 0.49491 0.49491 + RFO step: Lambda=-1.15894374D-02 EMin= 1.60000000D-01 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.10955205 RMS(Int)= 0.00333853 + Iteration 2 RMS(Cart)= 0.00260178 RMS(Int)= 0.00000582 + Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.49D-15 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.87083 0.05024 0.00000 0.09919 0.09919 1.97002 + R2 1.87083 0.05024 0.00000 0.09919 0.09919 1.97002 + A1 1.85005 0.01669 0.00000 0.09725 0.09725 1.94730 + Item Value Threshold Converged? + Maximum Force 0.050240 0.000450 NO + RMS Force 0.042137 0.000300 NO + Maximum Displacement 0.111451 0.001800 NO + RMS Displacement 0.110547 0.001200 NO + Predicted change in Energy=-5.963555D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.005123 -0.000000 0.003860 + 2 1 0 -0.045549 -0.000000 1.045117 + 3 1 0 0.992076 0.000000 -0.331858 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 1.042489 0.000000 + 3 H 1.042489 1.724160 0.000000 + Stoichiometry H2O(1+,2) + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.117235 + 2 1 0 0.000000 0.862080 -0.468941 + 3 1 0 -0.000000 -0.862080 -0.468941 + --------------------------------------------------------------------- + Rotational constants (GHZ): 821.6592471 337.3702996 239.1685589 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 8.4286662912 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.99D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_cation_nbo_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (B1) (A1) + Virtual (A1) (B2) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7566 S= 0.5033 + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(UHF) = -74.6694694740 A.U. after 9 cycles + NFock= 9 Conv=0.34D-08 -V/T= 2.0234 + = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7580, after 0.7500 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.004838123 0.000000000 0.003645787 + 2 1 0.003539049 -0.000000000 -0.009729573 + 3 1 -0.008377172 -0.000000000 0.006083786 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009729573 RMS 0.005281815 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009890095 RMS 0.008794203 + Search for a local minimum. + Step number 2 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -4.17D-03 DEPred=-5.96D-03 R= 6.99D-01 + TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1207D-01 + Trust test= 6.99D-01 RLast= 1.71D-01 DXMaxT set to 5.05D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.53647 + R2 0.04156 0.53647 + A1 0.02874 0.02874 0.17499 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.17093 0.49491 0.58208 + RFO step: Lambda=-4.57413416D-05 EMin= 1.70933163D-01 + Quartic linear search produced a step of -0.20399. + Iteration 1 RMS(Cart)= 0.02900519 RMS(Int)= 0.00030756 + Iteration 2 RMS(Cart)= 0.00020939 RMS(Int)= 0.00000003 + Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 3.69D-16 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.97002 -0.00989 -0.02023 0.00290 -0.01734 1.95268 + R2 1.97002 -0.00989 -0.02023 0.00290 -0.01734 1.95268 + A1 1.94730 -0.00603 -0.01984 -0.01533 -0.03517 1.91213 + Item Value Threshold Converged? + Maximum Force 0.009890 0.000450 NO + RMS Force 0.008794 0.000300 NO + Maximum Displacement 0.030775 0.001800 NO + RMS Displacement 0.029012 0.001200 NO + Predicted change in Energy=-2.380657D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000083 -0.000000 -0.000063 + 2 1 0 -0.032153 -0.000000 1.032754 + 3 1 0 0.983885 0.000000 -0.315573 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 1.033315 0.000000 + 3 H 1.033315 1.688289 0.000000 + Stoichiometry H2O(1+,2) + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.119191 + 2 1 0 0.000000 0.844144 -0.476762 + 3 1 0 -0.000000 -0.844144 -0.476762 + --------------------------------------------------------------------- + Rotational constants (GHZ): 794.9201941 351.8589788 243.9003204 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 8.5072982587 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.93D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_cation_nbo_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (B1) (A1) + Virtual (A1) (B2) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(UHF) = -74.6697410244 A.U. after 8 cycles + NFock= 8 Conv=0.92D-08 -V/T= 2.0234 + = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7576, after 0.7500 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.000843729 0.000000000 0.000635795 + 2 1 -0.000410757 -0.000000000 -0.000332638 + 3 1 -0.000432972 -0.000000000 -0.000303157 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000843729 RMS 0.000431387 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000821850 RMS 0.000541569 + Search for a local minimum. + Step number 3 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -2.72D-04 DEPred=-2.38D-04 R= 1.14D+00 + TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 8.4853D-01 1.2862D-01 + Trust test= 1.14D+00 RLast= 4.29D-02 DXMaxT set to 5.05D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.50493 + R2 0.01003 0.50493 + A1 0.01826 0.01826 0.17687 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.17491 0.49491 0.51692 + RFO step: Lambda=-3.85783025D-06 EMin= 1.74910016D-01 + Quartic linear search produced a step of -0.03020. + Iteration 1 RMS(Cart)= 0.00259917 RMS(Int)= 0.00000465 + Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 3.60D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.95268 -0.00032 0.00052 -0.00132 -0.00080 1.95188 + R2 1.95268 -0.00032 0.00052 -0.00132 -0.00080 1.95188 + A1 1.91213 0.00082 0.00106 0.00369 0.00476 1.91689 + Item Value Threshold Converged? + Maximum Force 0.000822 0.000450 NO + RMS Force 0.000542 0.000300 NO + Maximum Displacement 0.002467 0.001800 NO + RMS Displacement 0.002597 0.001200 NO + Predicted change in Energy=-2.229317D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.001116 0.000000 0.000841 + 2 1 0 -0.033395 -0.000000 1.033156 + 3 1 0 0.983929 0.000000 -0.316878 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 1.032892 0.000000 + 3 H 1.032892 1.690426 0.000000 + Stoichiometry H2O(1+,2) + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.118740 + 2 1 0 0.000000 0.845213 -0.474961 + 3 1 0 -0.000000 -0.845213 -0.474961 + --------------------------------------------------------------------- + Rotational constants (GHZ): 800.9621320 350.9697030 244.0365246 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 8.5102559304 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.93D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_cation_nbo_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (B1) (A1) + Virtual (A1) (B2) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(UHF) = -74.6697432250 A.U. after 8 cycles + NFock= 8 Conv=0.55D-08 -V/T= 2.0234 + = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7576, after 0.7500 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000004886 0.000000000 -0.000003682 + 2 1 0.000000708 -0.000000000 0.000004144 + 3 1 0.000004178 -0.000000000 -0.000000462 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000004886 RMS 0.000002844 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000004118 RMS 0.000003495 + Search for a local minimum. + Step number 4 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -2.20D-06 DEPred=-2.23D-06 R= 9.87D-01 + TightC=F SS= 1.41D+00 RLast= 4.89D-03 DXNew= 8.4853D-01 1.4665D-02 + Trust test= 9.87D-01 RLast= 4.89D-03 DXMaxT set to 5.05D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.50475 + R2 0.00985 0.50475 + A1 0.01836 0.01836 0.17933 + ITU= 1 1 1 0 + Eigenvalues --- 0.17733 0.49491 0.51660 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 + RFO step: Lambda= 0.00000000D+00. + DidBck=F Rises=F RFO-DIIS coefs: 0.99726 0.00274 + Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.30D-14 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.95188 0.00000 0.00000 0.00001 0.00001 1.95189 + R2 1.95188 0.00000 0.00000 0.00001 0.00001 1.95189 + A1 1.91689 -0.00000 -0.00001 0.00000 -0.00001 1.91688 + Item Value Threshold Converged? + Maximum Force 0.000004 0.000450 YES + RMS Force 0.000003 0.000300 YES + Maximum Displacement 0.000007 0.001800 YES + RMS Displacement 0.000006 0.001200 YES + Predicted change in Energy=-4.357114D-11 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0329 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0329 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 109.8295 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.001116 0.000000 0.000841 + 2 1 0 -0.033395 -0.000000 1.033156 + 3 1 0 0.983929 0.000000 -0.316878 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 1.032892 0.000000 + 3 H 1.032892 1.690426 0.000000 + Stoichiometry H2O(1+,2) + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.118740 + 2 1 0 0.000000 0.845213 -0.474961 + 3 1 0 -0.000000 -0.845213 -0.474961 + --------------------------------------------------------------------- + Rotational constants (GHZ): 800.9621320 350.9697030 244.0365246 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A1) (A1) (B2) (B1) (A1) + Virtual (A1) (B2) + Beta Orbitals: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -20.99931 -1.87011 -1.14976 -1.08493 -1.02736 + Alpha virt. eigenvalues -- 0.02354 0.14558 + Beta occ. eigenvalues -- -20.96791 -1.69396 -1.10644 -0.96782 + Beta virt. eigenvalues -- -0.19572 0.05114 0.16647 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.397565 0.240496 0.240496 + 2 H 0.240496 0.345503 -0.025278 + 3 H 0.240496 -0.025278 0.345503 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 1.172940 -0.018173 -0.018173 + 2 H -0.018173 -0.052993 0.002870 + 3 H -0.018173 0.002870 -0.052993 + Mulliken charges and spin densities: + 1 2 + 1 O 0.121443 1.136594 + 2 H 0.439279 -0.068297 + 3 H 0.439279 -0.068297 + Sum of Mulliken charges = 1.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 1.000000 1.000000 + Electronic spatial extent (au): = 15.0639 + Charge= 1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= -2.4501 Tot= 2.4501 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.7109 YY= -1.7233 ZZ= -4.2557 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.1476 YY= 1.8400 ZZ= -0.6924 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0267 XYY= -0.0000 + XXY= -0.0000 XXZ= -0.0730 XZZ= -0.0000 YZZ= -0.0000 + YYZ= -1.8443 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.3390 YYYY= -3.4361 ZZZZ= -3.8800 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -1.4263 XXZZ= -1.0799 YYZZ= -0.8149 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 8.510255930365D+00 E-N=-1.884569265024D+02 KE= 7.296452810955D+01 + Symmetry A1 KE= 6.710551201899D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 2.528731226009D+00 + Symmetry B2 KE= 3.330284864556D+00 + Symmetry A1 SP=-6.753096827858D-15 + Symmetry A2 SP= 0.000000000000D+00 + Symmetry B1 SP= 1.000000000000D+00 + Symmetry B2 SP= 6.190657601316D-18 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.18025 -109.26968 -38.99014 -36.44844 + 2 H(1) -0.02427 -108.47398 -38.70621 -36.18303 + 3 H(1) -0.02427 -108.47398 -38.70621 -36.18303 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.693932 -1.281068 -1.412864 + 2 Atom -0.067396 0.086760 -0.019364 + 3 Atom -0.067396 0.086760 -0.019364 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.000000 -0.000000 -0.000000 + 2 Atom -0.000000 0.000000 -0.146396 + 3 Atom 0.000000 0.000000 0.146396 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.4129 102.234 36.480 34.102 0.0000 0.0000 1.0000 + 1 O(17) Bbb -1.2811 92.697 33.077 30.920 -0.0000 1.0000 -0.0000 + Bcc 2.6939 -194.931 -69.556 -65.022 1.0000 0.0000 -0.0000 + + Baa -0.1220 -65.103 -23.230 -21.716 -0.0000 0.5741 0.8188 + 2 H(1) Bbb -0.0674 -35.960 -12.831 -11.995 1.0000 0.0000 0.0000 + Bcc 0.1894 101.062 36.062 33.711 -0.0000 0.8188 -0.5741 + + Baa -0.1220 -65.103 -23.230 -21.716 -0.0000 -0.5741 0.8188 + 3 H(1) Bbb -0.0674 -35.960 -12.831 -11.995 1.0000 -0.0000 0.0000 + Bcc 0.1894 101.062 36.062 33.711 0.0000 0.8188 0.5741 + + + --------------------------------------------------------------------------------- + + ******************************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: Water + + Storage needed: 205 in NPA, 237 in NBO ( 104857537 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy + -------------------------------------------- + 1 O 1 S Cor( 1S) 2.00000 + 2 O 1 S Val( 2S) 1.82470 + 3 O 1 px Val( 2p) 1.00000 + 4 O 1 py Val( 2p) 1.36560 + 5 O 1 pz Val( 2p) 1.68960 + + 6 H 2 S Val( 1S) 0.56005 + + 7 H 3 S Val( 1S) 0.56005 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 0.12011 2.00000 5.87990 0.00000 7.87989 + H 2 0.43995 0.00000 0.56005 0.00000 0.56005 + H 3 0.43995 0.00000 0.56005 0.00000 0.56005 + ======================================================================= + * Total * 1.00000 2.00000 7.00000 0.00000 9.00000 + + Natural Population + -------------------------------------------------------- + Core 2.00000 ( 99.9998% of 2) + Valence 7.00000 (100.0001% of 7) + Natural Minimal Basis 9.00000 (100.0000% of 9) + Natural Rydberg Basis 0.00000 ( 0.0000% of 9) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 1.82)2p( 4.06) + H 2 1S( 0.56) + H 3 1S( 0.56) + + + *************************************************** + ******* Alpha spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 1.00000 -20.90072 + 2 O 1 S Val( 2S) 0.92518 -1.75883 + 3 O 1 px Val( 2p) 1.00000 -1.08493 + 4 O 1 py Val( 2p) 0.71059 -0.77487 + 5 O 1 pz Val( 2p) 0.85851 -0.89728 + + 6 H 2 S Val( 1S) 0.25286 -0.27286 + + 7 H 3 S Val( 1S) 0.25286 -0.27286 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 -0.49427 1.00000 3.49427 0.00000 4.49427 + H 2 0.24714 0.00000 0.25286 0.00000 0.25286 + H 3 0.24714 0.00000 0.25286 0.00000 0.25286 + ======================================================================= + * Total * -0.00000 1.00000 4.00000 0.00000 5.00000 + + Natural Population + -------------------------------------------------------- + Core 1.00000 ( 99.9998% of 1) + Valence 4.00000 (100.0001% of 4) + Natural Minimal Basis 5.00000 (100.0000% of 5) + Natural Rydberg Basis 0.00000 ( 0.0000% of 5) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 0.93)2p( 2.57) + H 2 1S( 0.25) + H 3 1S( 0.25) + + + NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 0.90 4.99645 0.00355 1 2 0 2 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 1.00000 (100.000% of 1) + Valence Lewis 3.99645 ( 99.911% of 4) + ================== ============================ + Total Lewis 4.99645 ( 99.929% of 5) + ----------------------------------------------------- + Valence non-Lewis 0.00355 ( 0.071% of 5) + Rydberg non-Lewis 0.00000 ( 0.000% of 5) + ================== ============================ + Total non-Lewis 0.00355 ( 0.071% of 5) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (0.99822) BD ( 1) O 1 - H 2 + ( 74.80%) 0.8649* O 1 s( 17.29%)p 4.78( 82.71%) + 0.0000 0.4159 0.0000 0.7071 -0.5719 + ( 25.20%) 0.5020* H 2 s(100.00%) + 1.0000 + 2. (0.99822) BD ( 1) O 1 - H 3 + ( 74.80%) 0.8649* O 1 s( 17.29%)p 4.78( 82.71%) + -0.0000 -0.4159 0.0000 0.7071 0.5719 + ( 25.20%) 0.5020* H 3 s(100.00%) + -1.0000 + 3. (1.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (1.00000) LP ( 1) O 1 s( 65.41%)p 0.53( 34.59%) + 0.0000 0.8088 0.0000 0.0000 0.5881 + 5. (1.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 6. (0.00178) BD*( 1) O 1 - H 2 + ( 25.20%) 0.5020* O 1 s( 17.29%)p 4.78( 82.71%) + -0.0000 -0.4159 -0.0000 -0.7071 0.5719 + ( 74.80%) -0.8649* H 2 s(100.00%) + -1.0000 + 7. (0.00178) BD*( 1) O 1 - H 3 + ( 25.20%) 0.5020* O 1 s( 17.29%)p 4.78( 82.71%) + 0.0000 0.4159 -0.0000 -0.7071 -0.5719 + ( 74.80%) -0.8649* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 1. BD ( 1) O 1 - H 2 125.1 90.0 129.0 90.0 3.9 -- -- -- + 2. BD ( 1) O 1 - H 3 125.1 270.0 129.0 270.0 3.9 -- -- -- + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.25 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) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 1.56 1.43 0.060 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 1.56 1.43 0.060 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 0.99822 -1.34376 7(g) + 2. BD ( 1) O 1 - H 3 0.99822 -1.34376 6(g) + 3. CR ( 1) O 1 1.00000 -20.90072 + 4. LP ( 1) O 1 1.00000 -1.45328 + 5. LP ( 2) O 1 1.00000 -1.08493 + 6. BD*( 1) O 1 - H 2 0.00178 0.08205 + 7. BD*( 1) O 1 - H 3 0.00178 0.08205 + ------------------------------- + Total Lewis 4.99645 ( 99.9289%) + Valence non-Lewis 0.00355 ( 0.0711%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 5.00000 (100.0000%) + Charge unit 1 0.00000 + + + *************************************************** + ******* Beta spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 1.00000 -20.87388 + 2 O 1 S Val( 2S) 0.89952 -1.53262 + 3 O 1 px Val( 2p) 0.00000 -0.19572 + 4 O 1 py Val( 2p) 0.65501 -0.66730 + 5 O 1 pz Val( 2p) 0.83110 -0.81547 + + 6 H 2 S Val( 1S) 0.30719 -0.31462 + + 7 H 3 S Val( 1S) 0.30719 -0.31462 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 0.61438 1.00000 2.38562 0.00000 3.38562 + H 2 0.19281 0.00000 0.30719 0.00000 0.30719 + H 3 0.19281 0.00000 0.30719 0.00000 0.30719 + ======================================================================= + * Total * 1.00000 1.00000 3.00000 0.00000 4.00000 + + Natural Population + -------------------------------------------------------- + Core 1.00000 ( 99.9998% of 1) + Valence 3.00000 (100.0001% of 3) + Natural Minimal Basis 4.00000 (100.0000% of 4) + Natural Rydberg Basis 0.00000 ( 0.0000% of 4) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 0.90)2p( 1.49) + H 2 1S( 0.31) + H 3 1S( 0.31) + + + NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 0.90 3.99663 0.00337 1 2 0 1 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 1.00000 (100.000% of 1) + Valence Lewis 2.99663 ( 99.888% of 3) + ================== ============================ + Total Lewis 3.99663 ( 99.916% of 4) + ----------------------------------------------------- + Valence non-Lewis 0.00337 ( 0.084% of 4) + Rydberg non-Lewis 0.00000 ( 0.000% of 4) + ================== ============================ + Total non-Lewis 0.00337 ( 0.084% of 4) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (0.99832) BD ( 1) O 1 - H 2 + ( 69.35%) 0.8327* O 1 s( 18.65%)p 4.36( 81.35%) + -0.0000 0.4319 0.0000 0.7071 -0.5599 + ( 30.65%) 0.5537* H 2 s(100.00%) + 1.0000 + 2. (0.99832) BD ( 1) O 1 - H 3 + ( 69.35%) 0.8327* O 1 s( 18.65%)p 4.36( 81.35%) + 0.0000 -0.4319 0.0000 0.7071 0.5599 + ( 30.65%) 0.5537* H 3 s(100.00%) + -1.0000 + 3. (1.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (1.00000) LP ( 1) O 1 s( 62.70%)p 0.59( 37.30%) + 0.0000 0.7918 0.0000 0.0000 0.6107 + 5. (0.00000) LP*( 2) O 1 s( 0.00%)p 1.00(100.00%) + 6. (0.00168) BD*( 1) O 1 - H 2 + ( 30.65%) 0.5537* O 1 s( 18.65%)p 4.36( 81.35%) + 0.0000 -0.4319 -0.0000 -0.7071 0.5599 + ( 69.35%) -0.8327* H 2 s(100.00%) + -1.0000 + 7. (0.00168) BD*( 1) O 1 - H 3 + ( 30.65%) 0.5537* O 1 s( 18.65%)p 4.36( 81.35%) + -0.0000 0.4319 -0.0000 -0.7071 -0.5599 + ( 69.35%) -0.8327* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 1. BD ( 1) O 1 - H 2 125.1 90.0 128.4 90.0 3.3 -- -- -- + 2. BD ( 1) O 1 - H 3 125.1 270.0 128.4 270.0 3.3 -- -- -- + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.25 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) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 1.51 1.39 0.058 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 1.51 1.39 0.058 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 0.99832 -1.28390 7(g) + 2. BD ( 1) O 1 - H 3 0.99832 -1.28390 6(g) + 3. CR ( 1) O 1 1.00000 -20.87388 + 4. LP ( 1) O 1 1.00000 -1.28963 + 5. LP*( 2) O 1 0.00000 -0.19572 + 6. BD*( 1) O 1 - H 2 0.00168 0.10639 + 7. BD*( 1) O 1 - H 3 0.00168 0.10639 + ------------------------------- + Total Lewis 3.99663 ( 99.9158%) + Valence non-Lewis 0.00337 ( 0.0842%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 4.00000 (100.0000%) + Charge unit 1 1.00000 + B after Tr= -0.001476 0.000000 -0.001112 + Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Final structure in terms of initial Z-matrix: + O + H,1,R1 + H,1,R1,2,A1 + Variables: + R1=1.03289205 + A1=109.82947824 + 1\1\GINC-OSMIUM\FOpt\UHF\STO-3G\H2O1(1+,2)\ERIC\06-May-2025\0\\# hf/st + o-3g opt pop=nbo\\Water\\1,2\O,0.0011159217,0.,0.0008409073\H,-0.03339 + 53588,0.,1.0331562453\H,0.9839285162,0.,-0.3168781349\\Version=ES64L-G + 16RevA.03\State=2-B1\HF=-74.6697432\S2=0.757603\S2-1=0.\S2A=0.750032\R + MSD=5.531e-09\RMSF=2.844e-06\Dipole=0.7698314,0.,0.5801096\Quadrupole= + 0.1671251,-0.8532187,0.6860936,0.,-0.9049292,0.\PG=C02V [C2(O1),SGV(H2 + )]\\@ + + + SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. + WE ARE ALWAYS AT THE BRINK OF THE KNOWN, + WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. + EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. + SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. + + -- J. BRONOWSKI + Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. + Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 16 at Tue May 6 22:05:16 2025. diff --git a/Gaussian/Gaussian16/water_neutral_nbo_opt.out b/Gaussian/Gaussian16/water_neutral_nbo_opt.out new file mode 100644 index 0000000..547cca5 --- /dev/null +++ b/Gaussian/Gaussian16/water_neutral_nbo_opt.out @@ -0,0 +1,1087 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe "/tmp/Gau-3820398.inp" -scrdir="/tmp/" + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe PID= 3820401. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 6-May-2025 + ****************************************** + %chk=water_neutral_nbo_opt.chk + ----------------------- + # hf/sto-3g opt pop=nbo + ----------------------- + 1/18=20,19=15,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=9,25=1,30=1,71=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; + 7//1,2,3,16; + 1/18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=9,25=1,30=1,71=1/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/18=20,19=15/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; + 99/9=1/99; + ----- + Water + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 R1 + H 1 R1 2 A1 + Variables: + R1 0.99 + A1 106. + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.99 estimate D2E/DX2 ! + ! R2 R(1,3) 0.99 estimate D2E/DX2 ! + ! A1 A(2,1,3) 106.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 20 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.990000 + 3 1 0 0.951649 0.000000 -0.272881 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.990000 0.000000 + 3 H 0.990000 1.581298 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.119159 + 2 1 0 -0.000000 0.790649 -0.476637 + 3 1 0 -0.000000 -0.790649 -0.476637 + --------------------------------------------------------------------- + Rotational constants (GHZ): 795.3367043 401.0831699 266.6255997 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.8870062650 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.64D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state of the initial guess is 1-A1. + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9643287914 A.U. after 7 cycles + NFock= 7 Conv=0.28D-09 -V/T= 2.0060 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 + Alpha virt. eigenvalues -- 0.57075 0.70859 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.824444 0.257385 0.257385 + 2 H 0.257385 0.614637 -0.041629 + 3 H 0.257385 -0.041629 0.614637 + Mulliken charges: + 1 + 1 O -0.339215 + 2 H 0.169607 + 3 H 0.169607 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + Electronic spatial extent (au): = 18.2650 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= -1.6735 Tot= 1.6735 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1213 YY= -4.2950 ZZ= -5.4175 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8434 YY= 0.9829 ZZ= -0.1396 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1457 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= -0.0000 + YYZ= -0.5848 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504 + XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 + N-N= 8.887006265008D+00 E-N=-1.963570298436D+02 KE= 7.451686029031D+01 + Symmetry A1 KE= 6.656897033954D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.890427498754D+00 + ******************************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: Water + + Storage needed: 205 in NPA, 237 in NBO ( 104857537 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 2.00000 -20.14104 + 2 O 1 S Val( 2S) 1.76109 -1.02099 + 3 O 1 px Val( 2p) 2.00000 -0.38821 + 4 O 1 py Val( 2p) 1.13227 -0.03404 + 5 O 1 pz Val( 2p) 1.48331 -0.19862 + + 6 H 2 S Val( 1S) 0.81167 0.06550 + + 7 H 3 S Val( 1S) 0.81167 0.06550 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 -0.37667 2.00000 6.37667 0.00000 8.37667 + H 2 0.18833 0.00000 0.81167 0.00000 0.81167 + H 3 0.18833 0.00000 0.81167 0.00000 0.81167 + ======================================================================= + * Total * -0.00000 2.00000 8.00000 0.00000 10.00000 + + Natural Population + -------------------------------------------------------- + Core 2.00000 (100.0000% of 2) + Valence 8.00000 (100.0000% of 8) + Natural Minimal Basis 10.00000 (100.0000% of 10) + Natural Rydberg Basis 0.00000 ( 0.0000% of 10) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 1.76)2p( 4.62) + H 2 1S( 0.81) + H 3 1S( 0.81) + + + 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 9.99674 0.00326 1 2 0 2 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 2.00000 (100.000% of 2) + Valence Lewis 7.99674 ( 99.959% of 8) + ================== ============================ + Total Lewis 9.99674 ( 99.967% of 10) + ----------------------------------------------------- + Valence non-Lewis 0.00326 ( 0.033% of 10) + Rydberg non-Lewis 0.00000 ( 0.000% of 10) + ================== ============================ + Total non-Lewis 0.00326 ( 0.033% of 10) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99837) BD ( 1) O 1 - H 2 + ( 59.43%) 0.7709* O 1 s( 15.81%)p 5.33( 84.19%) + 0.0000 0.3976 0.0000 0.7071 -0.5847 + ( 40.57%) 0.6369* H 2 s(100.00%) + 1.0000 + 2. (1.99837) BD ( 1) O 1 - H 3 + ( 59.43%) 0.7709* O 1 s( 15.81%)p 5.33( 84.19%) + 0.0000 -0.3976 0.0000 0.7071 0.5847 + ( 40.57%) 0.6369* H 3 s(100.00%) + -1.0000 + 3. (2.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (2.00000) LP ( 1) O 1 s( 68.38%)p 0.46( 31.62%) + 0.0000 0.8269 0.0000 0.0000 0.5623 + 5. (2.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 6. (0.00163) BD*( 1) O 1 - H 2 + ( 40.57%) 0.6369* O 1 s( 15.81%)p 5.33( 84.19%) + -0.0000 -0.3976 -0.0000 -0.7071 0.5847 + ( 59.43%) -0.7709* H 2 s(100.00%) + -1.0000 + 7. (0.00163) BD*( 1) O 1 - H 3 + ( 40.57%) 0.6369* O 1 s( 15.81%)p 5.33( 84.19%) + -0.0000 0.3976 -0.0000 -0.7071 -0.5847 + ( 59.43%) -0.7709* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 1. BD ( 1) O 1 - H 2 127.0 90.0 129.6 90.0 2.6 -- -- -- + 2. BD ( 1) O 1 - H 3 127.0 270.0 129.6 270.0 2.6 -- -- -- + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 1.46 1.42 0.041 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 1.46 1.42 0.041 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 1.99837 -0.78162 7(g) + 2. BD ( 1) O 1 - H 3 1.99837 -0.78162 6(g) + 3. CR ( 1) O 1 2.00000 -20.14104 + 4. LP ( 1) O 1 2.00000 -0.83644 + 5. LP ( 2) O 1 2.00000 -0.38821 + 6. BD*( 1) O 1 - H 2 0.00163 0.63851 + 7. BD*( 1) O 1 - H 3 0.00163 0.63851 + ------------------------------- + Total Lewis 9.99674 ( 99.9674%) + Valence non-Lewis 0.00326 ( 0.0326%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 10.00000 (100.0000%) + Charge unit 1 0.00000 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.015934910 0.000000000 -0.012007816 + 2 1 0.015814759 -0.000000000 -0.004409816 + 3 1 0.000120151 -0.000000000 0.016417632 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016417632 RMS 0.010204657 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.029586707 RMS 0.017457245 + Search for a local minimum. + Step number 1 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 A1 + R1 0.49491 + R2 0.00000 0.49491 + A1 0.00000 0.00000 0.16000 + ITU= 0 + Eigenvalues --- 0.16000 0.49491 0.49491 + RFO step: Lambda=-5.37112308D-03 EMin= 1.60000000D-01 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.10662776 RMS(Int)= 0.00612155 + Iteration 2 RMS(Cart)= 0.00508857 RMS(Int)= 0.00000026 + Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.64D-15 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.87083 -0.00441 0.00000 -0.00881 -0.00881 1.86201 + R2 1.87083 -0.00441 0.00000 -0.00881 -0.00881 1.86201 + A1 1.85005 -0.02959 0.00000 -0.17891 -0.17891 1.67114 + Item Value Threshold Converged? + Maximum Force 0.029587 0.000450 NO + RMS Force 0.017457 0.000300 NO + Maximum Displacement 0.115009 0.001800 NO + RMS Displacement 0.109053 0.001200 NO + Predicted change in Energy=-2.771944D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.034673 -0.000000 -0.026128 + 2 1 0 0.053353 -0.000000 0.955268 + 3 1 0 0.932969 0.000000 -0.212021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.985335 0.000000 + 3 H 0.985335 1.461604 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.132184 + 2 1 0 0.000000 0.730802 -0.528736 + 3 1 0 -0.000000 -0.730802 -0.528736 + --------------------------------------------------------------------- + Rotational constants (GHZ): 646.3242312 469.4644440 271.9388112 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9548981374 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.61D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9649723283 A.U. after 7 cycles + NFock= 7 Conv=0.26D-10 -V/T= 2.0058 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.006553280 0.000000000 0.004938251 + 2 1 -0.011892763 -0.000000000 0.008964856 + 3 1 0.005339483 -0.000000000 -0.013903106 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013903106 RMS 0.007534695 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.023547209 RMS 0.015035918 + Search for a local minimum. + Step number 2 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -6.44D-04 DEPred=-2.77D-03 R= 2.32D-01 + Trust test= 2.32D-01 RLast= 1.79D-01 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.50675 + R2 0.01184 0.50675 + A1 0.04307 0.04307 0.29274 + ITU= 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.27736 0.49491 0.53396 + RFO step: Lambda=-2.70205181D-05 EMin= 2.77363382D-01 + Quartic linear search produced a step of -0.42733. + Iteration 1 RMS(Cart)= 0.04813404 RMS(Int)= 0.00106117 + Iteration 2 RMS(Cart)= 0.00079477 RMS(Int)= 0.00000015 + Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.86D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.86201 0.00787 0.00377 0.00515 0.00891 1.87093 + R2 1.86201 0.00787 0.00377 0.00515 0.00891 1.87093 + A1 1.67114 0.02355 0.07645 -0.00238 0.07408 1.74521 + Item Value Threshold Converged? + Maximum Force 0.023547 0.000450 NO + RMS Force 0.015036 0.000300 NO + Maximum Displacement 0.050913 0.001800 NO + RMS Displacement 0.047825 0.001200 NO + Predicted change in Energy=-9.832722D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021638 -0.000000 -0.016305 + 2 1 0 0.030235 -0.000000 0.972387 + 3 1 0 0.943052 0.000000 -0.238963 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.990052 0.000000 + 3 H 0.990052 1.516774 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127287 + 2 1 0 0.000000 0.758387 -0.509150 + 3 1 0 -0.000000 -0.758387 -0.509150 + --------------------------------------------------------------------- + Rotational constants (GHZ): 697.0061687 435.9333468 268.1945750 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9007921173 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.64D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9659003010 A.U. after 6 cycles + NFock= 6 Conv=0.14D-08 -V/T= 2.0060 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.000807283 0.000000000 0.000608332 + 2 1 -0.000082265 -0.000000000 -0.000730647 + 3 1 -0.000725018 -0.000000000 0.000122316 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000807283 RMS 0.000483391 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000733954 RMS 0.000601141 + Search for a local minimum. + Step number 3 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -9.28D-04 DEPred=-9.83D-04 R= 9.44D-01 + TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 5.0454D-01 2.2542D-01 + Trust test= 9.44D-01 RLast= 7.51D-02 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.51383 + R2 0.01892 0.51383 + A1 0.05200 0.05200 0.30426 + ITU= 1 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.28264 0.49491 0.55438 + RFO step: Lambda=-2.16452489D-06 EMin= 2.82635873D-01 + Quartic linear search produced a step of -0.00383. + Iteration 1 RMS(Cart)= 0.00087864 RMS(Int)= 0.00000036 + Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.96D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.87093 -0.00073 -0.00003 -0.00142 -0.00145 1.86948 + R2 1.87093 -0.00073 -0.00003 -0.00142 -0.00145 1.86948 + A1 1.74521 0.00008 -0.00028 0.00104 0.00076 1.74597 + Item Value Threshold Converged? + Maximum Force 0.000734 0.000450 NO + RMS Force 0.000601 0.000300 NO + Maximum Displacement 0.000822 0.001800 YES + RMS Displacement 0.000879 0.001200 YES + Predicted change in Energy=-1.097462D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021222 -0.000000 -0.015992 + 2 1 0 0.030237 -0.000000 0.971952 + 3 1 0 0.942635 0.000000 -0.238841 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.989284 0.000000 + 3 H 0.989284 1.516077 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127131 + 2 1 0 -0.000000 0.758039 -0.508525 + 3 1 0 -0.000000 -0.758039 -0.508525 + --------------------------------------------------------------------- + Rotational constants (GHZ): 698.7184174 436.3342031 268.5996564 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9075952494 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.63D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9659011806 A.U. after 6 cycles + NFock= 6 Conv=0.55D-11 -V/T= 2.0060 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000166866 0.000000000 -0.000125743 + 2 1 0.000024915 -0.000000000 0.000140528 + 3 1 0.000141952 -0.000000000 -0.000014785 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000166866 RMS 0.000096835 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000141634 RMS 0.000117188 + Search for a local minimum. + Step number 4 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -8.80D-07 DEPred=-1.10D-06 R= 8.01D-01 + TightC=F SS= 1.41D+00 RLast= 2.19D-03 DXNew= 5.0454D-01 6.5646D-03 + Trust test= 8.01D-01 RLast= 2.19D-03 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.55941 + R2 0.06450 0.55941 + A1 0.04026 0.04026 0.30687 + ITU= 1 1 0 0 + Eigenvalues --- 0.29695 0.49491 0.63383 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 + RFO step: Lambda=-7.29690300D-08. + DidBck=F Rises=F RFO-DIIS coefs: 0.82893 0.17107 + Iteration 1 RMS(Cart)= 0.00014506 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 8.72D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.86948 0.00014 0.00025 -0.00001 0.00024 1.86971 + R2 1.86948 0.00014 0.00025 -0.00001 0.00024 1.86971 + A1 1.74597 -0.00003 -0.00013 -0.00004 -0.00017 1.74580 + Item Value Threshold Converged? + Maximum Force 0.000142 0.000450 YES + RMS Force 0.000117 0.000300 YES + Maximum Displacement 0.000146 0.001800 YES + RMS Displacement 0.000145 0.001200 YES + Predicted change in Energy=-3.648451D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.9893 -DE/DX = 0.0001 ! + ! R2 R(1,3) 0.9893 -DE/DX = 0.0001 ! + ! A1 A(2,1,3) 100.0367 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021222 -0.000000 -0.015992 + 2 1 0 0.030237 -0.000000 0.971952 + 3 1 0 0.942635 0.000000 -0.238841 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.989284 0.000000 + 3 H 0.989284 1.516077 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127131 + 2 1 0 0.000000 0.758039 -0.508525 + 3 1 0 -0.000000 -0.758039 -0.508525 + --------------------------------------------------------------------- + Rotational constants (GHZ): 698.7184174 436.3342031 268.5996564 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.25155 -1.25760 -0.59393 -0.45972 -0.39262 + Alpha virt. eigenvalues -- 0.58190 0.69284 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.822822 0.253915 0.253915 + 2 H 0.253915 0.626174 -0.045416 + 3 H 0.253915 -0.045416 0.626174 + Mulliken charges: + 1 + 1 O -0.330652 + 2 H 0.165326 + 3 H 0.165326 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + Electronic spatial extent (au): = 18.2669 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= -1.7093 Tot= 1.7093 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1255 YY= -4.4853 ZZ= -5.3334 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8108 YY= 0.8294 ZZ= -0.0186 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1746 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0191 XZZ= 0.0000 YZZ= -0.0000 + YYZ= -0.5315 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.2652 YYYY= -6.7325 ZZZZ= -5.2185 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -1.8083 XXZZ= -1.4595 YYZZ= -1.7388 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 + N-N= 8.907595249426D+00 E-N=-1.963550185162D+02 KE= 7.451886834874D+01 + Symmetry A1 KE= 6.651724437958D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.944161517138D+00 + ******************************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: Water + + Storage needed: 205 in NPA, 237 in NBO ( 104857537 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 2.00000 -20.14560 + 2 O 1 S Val( 2S) 1.77260 -1.03262 + 3 O 1 px Val( 2p) 2.00000 -0.39262 + 4 O 1 py Val( 2p) 1.14704 -0.04515 + 5 O 1 pz Val( 2p) 1.44634 -0.18846 + + 6 H 2 S Val( 1S) 0.81700 0.06189 + + 7 H 3 S Val( 1S) 0.81700 0.06189 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 -0.36599 2.00000 6.36599 0.00000 8.36599 + H 2 0.18300 0.00000 0.81700 0.00000 0.81700 + H 3 0.18300 0.00000 0.81700 0.00000 0.81700 + ======================================================================= + * Total * -0.00000 2.00000 8.00000 0.00000 10.00000 + + Natural Population + -------------------------------------------------------- + Core 2.00000 (100.0000% of 2) + Valence 8.00000 (100.0000% of 8) + Natural Minimal Basis 10.00000 (100.0000% of 10) + Natural Rydberg Basis 0.00000 ( 0.0000% of 10) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 1.77)2p( 4.59) + H 2 1S( 0.82) + H 3 1S( 0.82) + + + 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 9.99866 0.00134 1 2 0 2 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 2.00000 (100.000% of 2) + Valence Lewis 7.99866 ( 99.983% of 8) + ================== ============================ + Total Lewis 9.99866 ( 99.987% of 10) + ----------------------------------------------------- + Valence non-Lewis 0.00134 ( 0.013% of 10) + Rydberg non-Lewis 0.00000 ( 0.000% of 10) + ================== ============================ + Total non-Lewis 0.00134 ( 0.013% of 10) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99933) BD ( 1) O 1 - H 2 + ( 59.16%) 0.7691* O 1 s( 14.56%)p 5.87( 85.44%) + 0.0000 0.3815 0.0000 0.7071 -0.5953 + ( 40.84%) 0.6391* H 2 s(100.00%) + 1.0000 + 2. (1.99933) BD ( 1) O 1 - H 3 + ( 59.16%) 0.7691* O 1 s( 14.56%)p 5.87( 85.44%) + 0.0000 -0.3815 0.0000 0.7071 0.5953 + ( 40.84%) 0.6391* H 3 s(100.00%) + -1.0000 + 3. (2.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (2.00000) LP ( 1) O 1 s( 70.89%)p 0.41( 29.11%) + 0.0000 0.8419 0.0000 0.0000 0.5396 + 5. (2.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 6. (0.00067) BD*( 1) O 1 - H 2 + ( 40.84%) 0.6391* O 1 s( 14.56%)p 5.87( 85.44%) + -0.0000 -0.3815 -0.0000 -0.7071 0.5953 + ( 59.16%) -0.7691* H 2 s(100.00%) + -1.0000 + 7. (0.00067) BD*( 1) O 1 - H 3 + ( 40.84%) 0.6391* O 1 s( 14.56%)p 5.87( 85.44%) + -0.0000 0.3815 -0.0000 -0.7071 -0.5953 + ( 59.16%) -0.7691* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 0.59 1.41 0.026 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 0.59 1.41 0.026 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 1.99933 -0.77653 7(g) + 2. BD ( 1) O 1 - H 3 1.99933 -0.77653 6(g) + 3. CR ( 1) O 1 2.00000 -20.14560 + 4. LP ( 1) O 1 2.00000 -0.86319 + 5. LP ( 2) O 1 2.00000 -0.39262 + 6. BD*( 1) O 1 - H 2 0.00067 0.63690 + 7. BD*( 1) O 1 - H 3 0.00067 0.63690 + ------------------------------- + Total Lewis 9.99866 ( 99.9866%) + Valence non-Lewis 0.00134 ( 0.0134%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 10.00000 (100.0000%) + Charge unit 1 0.00000 + B after Tr= 0.028073 0.000000 0.021155 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Final structure in terms of initial Z-matrix: + O + H,1,R1 + H,1,R1,2,A1 + Variables: + R1=0.98928367 + A1=100.03667488 + 1\1\GINC-OSMIUM\FOpt\RHF\STO-3G\H2O1\ERIC\06-May-2025\0\\# hf/sto-3g o + pt pop=nbo\\Water\\0,1\O,-0.0212223216,0.,-0.0159921664\H,0.0302365978 + ,0.,0.9719522486\H,0.9426348028,0.,-0.2388410645\\Version=ES64L-G16Rev + A.03\State=1-A1\HF=-74.9659012\RMSD=5.458e-12\RMSF=9.684e-05\Dipole=0. + 5370839,0.,0.4047218\Quadrupole=0.2145107,-0.6028113,0.3883006,0.,-0.3 + 030386,0.\PG=C02V [C2(O1),SGV(H2)]\\@ + + + It is also a good rule not to put too much confidence in + experimental results until they have been confirmed by + Theory. + -- Sir Arthur Eddington + Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. + Elapsed time: 0 days 0 hours 0 minutes 3.2 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 16 at Tue May 6 22:05:10 2025. diff --git a/Gaussian/Gaussian16/water_neutral_nbo_opt_freq.out b/Gaussian/Gaussian16/water_neutral_nbo_opt_freq.out new file mode 100644 index 0000000..5426302 --- /dev/null +++ b/Gaussian/Gaussian16/water_neutral_nbo_opt_freq.out @@ -0,0 +1,1726 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe "/tmp/Gau-3820744.inp" -scrdir="/tmp/" + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe PID= 3820746. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 6-May-2025 + ****************************************** + %chk=water_neutral_nbo_opt_freq.chk + ---------------------------- + # hf/sto-3g opt freq pop=nbo + ---------------------------- + 1/18=20,19=15,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=9,25=1,30=1,71=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; + 7//1,2,3,16; + 1/18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=9,25=1,30=1,71=1/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/18=20,19=15/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; + 99/9=1/99; + ----- + Water + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 R1 + H 1 R1 2 A1 + Variables: + R1 0.99 + A1 106. + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.99 estimate D2E/DX2 ! + ! R2 R(1,3) 0.99 estimate D2E/DX2 ! + ! A1 A(2,1,3) 106.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 20 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.990000 + 3 1 0 0.951649 0.000000 -0.272881 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.990000 0.000000 + 3 H 0.990000 1.581298 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.119159 + 2 1 0 -0.000000 0.790649 -0.476637 + 3 1 0 -0.000000 -0.790649 -0.476637 + --------------------------------------------------------------------- + Rotational constants (GHZ): 795.3367043 401.0831699 266.6255997 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.8870062650 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.64D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state of the initial guess is 1-A1. + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9643287914 A.U. after 7 cycles + NFock= 7 Conv=0.28D-09 -V/T= 2.0060 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 + Alpha virt. eigenvalues -- 0.57075 0.70859 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.824444 0.257385 0.257385 + 2 H 0.257385 0.614637 -0.041629 + 3 H 0.257385 -0.041629 0.614637 + Mulliken charges: + 1 + 1 O -0.339215 + 2 H 0.169607 + 3 H 0.169607 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + Electronic spatial extent (au): = 18.2650 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= -1.6735 Tot= 1.6735 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1213 YY= -4.2950 ZZ= -5.4175 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8434 YY= 0.9829 ZZ= -0.1396 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1457 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= -0.0000 + YYZ= -0.5848 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504 + XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 + N-N= 8.887006265008D+00 E-N=-1.963570298436D+02 KE= 7.451686029031D+01 + Symmetry A1 KE= 6.656897033954D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.890427498754D+00 + ******************************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: Water + + Storage needed: 205 in NPA, 237 in NBO ( 104857537 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 2.00000 -20.14104 + 2 O 1 S Val( 2S) 1.76109 -1.02099 + 3 O 1 px Val( 2p) 2.00000 -0.38821 + 4 O 1 py Val( 2p) 1.13227 -0.03404 + 5 O 1 pz Val( 2p) 1.48331 -0.19862 + + 6 H 2 S Val( 1S) 0.81167 0.06550 + + 7 H 3 S Val( 1S) 0.81167 0.06550 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 -0.37667 2.00000 6.37667 0.00000 8.37667 + H 2 0.18833 0.00000 0.81167 0.00000 0.81167 + H 3 0.18833 0.00000 0.81167 0.00000 0.81167 + ======================================================================= + * Total * -0.00000 2.00000 8.00000 0.00000 10.00000 + + Natural Population + -------------------------------------------------------- + Core 2.00000 (100.0000% of 2) + Valence 8.00000 (100.0000% of 8) + Natural Minimal Basis 10.00000 (100.0000% of 10) + Natural Rydberg Basis 0.00000 ( 0.0000% of 10) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 1.76)2p( 4.62) + H 2 1S( 0.81) + H 3 1S( 0.81) + + + 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 9.99674 0.00326 1 2 0 2 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 2.00000 (100.000% of 2) + Valence Lewis 7.99674 ( 99.959% of 8) + ================== ============================ + Total Lewis 9.99674 ( 99.967% of 10) + ----------------------------------------------------- + Valence non-Lewis 0.00326 ( 0.033% of 10) + Rydberg non-Lewis 0.00000 ( 0.000% of 10) + ================== ============================ + Total non-Lewis 0.00326 ( 0.033% of 10) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99837) BD ( 1) O 1 - H 2 + ( 59.43%) 0.7709* O 1 s( 15.81%)p 5.33( 84.19%) + 0.0000 0.3976 0.0000 0.7071 -0.5847 + ( 40.57%) 0.6369* H 2 s(100.00%) + 1.0000 + 2. (1.99837) BD ( 1) O 1 - H 3 + ( 59.43%) 0.7709* O 1 s( 15.81%)p 5.33( 84.19%) + 0.0000 -0.3976 0.0000 0.7071 0.5847 + ( 40.57%) 0.6369* H 3 s(100.00%) + -1.0000 + 3. (2.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (2.00000) LP ( 1) O 1 s( 68.38%)p 0.46( 31.62%) + 0.0000 0.8269 0.0000 0.0000 0.5623 + 5. (2.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 6. (0.00163) BD*( 1) O 1 - H 2 + ( 40.57%) 0.6369* O 1 s( 15.81%)p 5.33( 84.19%) + -0.0000 -0.3976 -0.0000 -0.7071 0.5847 + ( 59.43%) -0.7709* H 2 s(100.00%) + -1.0000 + 7. (0.00163) BD*( 1) O 1 - H 3 + ( 40.57%) 0.6369* O 1 s( 15.81%)p 5.33( 84.19%) + -0.0000 0.3976 -0.0000 -0.7071 -0.5847 + ( 59.43%) -0.7709* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 1. BD ( 1) O 1 - H 2 127.0 90.0 129.6 90.0 2.6 -- -- -- + 2. BD ( 1) O 1 - H 3 127.0 270.0 129.6 270.0 2.6 -- -- -- + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 1.46 1.42 0.041 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 1.46 1.42 0.041 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 1.99837 -0.78162 7(g) + 2. BD ( 1) O 1 - H 3 1.99837 -0.78162 6(g) + 3. CR ( 1) O 1 2.00000 -20.14104 + 4. LP ( 1) O 1 2.00000 -0.83644 + 5. LP ( 2) O 1 2.00000 -0.38821 + 6. BD*( 1) O 1 - H 2 0.00163 0.63851 + 7. BD*( 1) O 1 - H 3 0.00163 0.63851 + ------------------------------- + Total Lewis 9.99674 ( 99.9674%) + Valence non-Lewis 0.00326 ( 0.0326%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 10.00000 (100.0000%) + Charge unit 1 0.00000 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.015934910 0.000000000 -0.012007816 + 2 1 0.015814759 -0.000000000 -0.004409816 + 3 1 0.000120151 -0.000000000 0.016417632 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016417632 RMS 0.010204657 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.029586707 RMS 0.017457245 + Search for a local minimum. + Step number 1 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 A1 + R1 0.49491 + R2 0.00000 0.49491 + A1 0.00000 0.00000 0.16000 + ITU= 0 + Eigenvalues --- 0.16000 0.49491 0.49491 + RFO step: Lambda=-5.37112308D-03 EMin= 1.60000000D-01 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.10662776 RMS(Int)= 0.00612155 + Iteration 2 RMS(Cart)= 0.00508857 RMS(Int)= 0.00000026 + Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.64D-15 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.87083 -0.00441 0.00000 -0.00881 -0.00881 1.86201 + R2 1.87083 -0.00441 0.00000 -0.00881 -0.00881 1.86201 + A1 1.85005 -0.02959 0.00000 -0.17891 -0.17891 1.67114 + Item Value Threshold Converged? + Maximum Force 0.029587 0.000450 NO + RMS Force 0.017457 0.000300 NO + Maximum Displacement 0.115009 0.001800 NO + RMS Displacement 0.109053 0.001200 NO + Predicted change in Energy=-2.771944D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.034673 -0.000000 -0.026128 + 2 1 0 0.053353 -0.000000 0.955268 + 3 1 0 0.932969 0.000000 -0.212021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.985335 0.000000 + 3 H 0.985335 1.461604 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.132184 + 2 1 0 0.000000 0.730802 -0.528736 + 3 1 0 -0.000000 -0.730802 -0.528736 + --------------------------------------------------------------------- + Rotational constants (GHZ): 646.3242312 469.4644440 271.9388112 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9548981374 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.61D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt_freq.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9649723283 A.U. after 7 cycles + NFock= 7 Conv=0.26D-10 -V/T= 2.0058 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.006553280 0.000000000 0.004938251 + 2 1 -0.011892763 -0.000000000 0.008964856 + 3 1 0.005339483 -0.000000000 -0.013903106 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013903106 RMS 0.007534695 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.023547209 RMS 0.015035918 + Search for a local minimum. + Step number 2 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -6.44D-04 DEPred=-2.77D-03 R= 2.32D-01 + Trust test= 2.32D-01 RLast= 1.79D-01 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.50675 + R2 0.01184 0.50675 + A1 0.04307 0.04307 0.29274 + ITU= 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.27736 0.49491 0.53396 + RFO step: Lambda=-2.70205181D-05 EMin= 2.77363382D-01 + Quartic linear search produced a step of -0.42733. + Iteration 1 RMS(Cart)= 0.04813404 RMS(Int)= 0.00106117 + Iteration 2 RMS(Cart)= 0.00079477 RMS(Int)= 0.00000015 + Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.86D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.86201 0.00787 0.00377 0.00515 0.00891 1.87093 + R2 1.86201 0.00787 0.00377 0.00515 0.00891 1.87093 + A1 1.67114 0.02355 0.07645 -0.00238 0.07408 1.74521 + Item Value Threshold Converged? + Maximum Force 0.023547 0.000450 NO + RMS Force 0.015036 0.000300 NO + Maximum Displacement 0.050913 0.001800 NO + RMS Displacement 0.047825 0.001200 NO + Predicted change in Energy=-9.832722D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021638 -0.000000 -0.016305 + 2 1 0 0.030235 -0.000000 0.972387 + 3 1 0 0.943052 0.000000 -0.238963 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.990052 0.000000 + 3 H 0.990052 1.516774 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127287 + 2 1 0 0.000000 0.758387 -0.509150 + 3 1 0 -0.000000 -0.758387 -0.509150 + --------------------------------------------------------------------- + Rotational constants (GHZ): 697.0061687 435.9333468 268.1945750 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9007921173 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.64D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt_freq.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9659003010 A.U. after 6 cycles + NFock= 6 Conv=0.14D-08 -V/T= 2.0060 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.000807283 0.000000000 0.000608332 + 2 1 -0.000082265 -0.000000000 -0.000730647 + 3 1 -0.000725018 -0.000000000 0.000122316 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000807283 RMS 0.000483391 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000733954 RMS 0.000601141 + Search for a local minimum. + Step number 3 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -9.28D-04 DEPred=-9.83D-04 R= 9.44D-01 + TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 5.0454D-01 2.2542D-01 + Trust test= 9.44D-01 RLast= 7.51D-02 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.51383 + R2 0.01892 0.51383 + A1 0.05200 0.05200 0.30426 + ITU= 1 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.28264 0.49491 0.55438 + RFO step: Lambda=-2.16452489D-06 EMin= 2.82635873D-01 + Quartic linear search produced a step of -0.00383. + Iteration 1 RMS(Cart)= 0.00087864 RMS(Int)= 0.00000036 + Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.96D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.87093 -0.00073 -0.00003 -0.00142 -0.00145 1.86948 + R2 1.87093 -0.00073 -0.00003 -0.00142 -0.00145 1.86948 + A1 1.74521 0.00008 -0.00028 0.00104 0.00076 1.74597 + Item Value Threshold Converged? + Maximum Force 0.000734 0.000450 NO + RMS Force 0.000601 0.000300 NO + Maximum Displacement 0.000822 0.001800 YES + RMS Displacement 0.000879 0.001200 YES + Predicted change in Energy=-1.097462D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021222 -0.000000 -0.015992 + 2 1 0 0.030237 -0.000000 0.971952 + 3 1 0 0.942635 0.000000 -0.238841 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.989284 0.000000 + 3 H 0.989284 1.516077 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127131 + 2 1 0 -0.000000 0.758039 -0.508525 + 3 1 0 -0.000000 -0.758039 -0.508525 + --------------------------------------------------------------------- + Rotational constants (GHZ): 698.7184174 436.3342031 268.5996564 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9075952494 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.63D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt_freq.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9659011806 A.U. after 6 cycles + NFock= 6 Conv=0.55D-11 -V/T= 2.0060 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000166866 0.000000000 -0.000125743 + 2 1 0.000024915 -0.000000000 0.000140528 + 3 1 0.000141952 -0.000000000 -0.000014785 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000166866 RMS 0.000096835 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000141634 RMS 0.000117188 + Search for a local minimum. + Step number 4 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -8.80D-07 DEPred=-1.10D-06 R= 8.01D-01 + TightC=F SS= 1.41D+00 RLast= 2.19D-03 DXNew= 5.0454D-01 6.5646D-03 + Trust test= 8.01D-01 RLast= 2.19D-03 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.55941 + R2 0.06450 0.55941 + A1 0.04026 0.04026 0.30687 + ITU= 1 1 0 0 + Eigenvalues --- 0.29695 0.49491 0.63383 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 + RFO step: Lambda=-7.29690300D-08. + DidBck=F Rises=F RFO-DIIS coefs: 0.82893 0.17107 + Iteration 1 RMS(Cart)= 0.00014506 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 8.72D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.86948 0.00014 0.00025 -0.00001 0.00024 1.86971 + R2 1.86948 0.00014 0.00025 -0.00001 0.00024 1.86971 + A1 1.74597 -0.00003 -0.00013 -0.00004 -0.00017 1.74580 + Item Value Threshold Converged? + Maximum Force 0.000142 0.000450 YES + RMS Force 0.000117 0.000300 YES + Maximum Displacement 0.000146 0.001800 YES + RMS Displacement 0.000145 0.001200 YES + Predicted change in Energy=-3.648451D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.9893 -DE/DX = 0.0001 ! + ! R2 R(1,3) 0.9893 -DE/DX = 0.0001 ! + ! A1 A(2,1,3) 100.0367 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021222 -0.000000 -0.015992 + 2 1 0 0.030237 -0.000000 0.971952 + 3 1 0 0.942635 0.000000 -0.238841 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.989284 0.000000 + 3 H 0.989284 1.516077 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127131 + 2 1 0 0.000000 0.758039 -0.508525 + 3 1 0 -0.000000 -0.758039 -0.508525 + --------------------------------------------------------------------- + Rotational constants (GHZ): 698.7184174 436.3342031 268.5996564 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.25155 -1.25760 -0.59393 -0.45972 -0.39262 + Alpha virt. eigenvalues -- 0.58190 0.69284 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.822822 0.253915 0.253915 + 2 H 0.253915 0.626174 -0.045416 + 3 H 0.253915 -0.045416 0.626174 + Mulliken charges: + 1 + 1 O -0.330652 + 2 H 0.165326 + 3 H 0.165326 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + Electronic spatial extent (au): = 18.2669 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= -1.7093 Tot= 1.7093 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1255 YY= -4.4853 ZZ= -5.3334 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8108 YY= 0.8294 ZZ= -0.0186 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1746 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0191 XZZ= 0.0000 YZZ= -0.0000 + YYZ= -0.5315 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.2652 YYYY= -6.7325 ZZZZ= -5.2185 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -1.8083 XXZZ= -1.4595 YYZZ= -1.7388 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 + N-N= 8.907595249426D+00 E-N=-1.963550185162D+02 KE= 7.451886834874D+01 + Symmetry A1 KE= 6.651724437958D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.944161517138D+00 + ******************************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: Water + + Storage needed: 205 in NPA, 237 in NBO ( 104857537 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 2.00000 -20.14560 + 2 O 1 S Val( 2S) 1.77260 -1.03262 + 3 O 1 px Val( 2p) 2.00000 -0.39262 + 4 O 1 py Val( 2p) 1.14704 -0.04515 + 5 O 1 pz Val( 2p) 1.44634 -0.18846 + + 6 H 2 S Val( 1S) 0.81700 0.06189 + + 7 H 3 S Val( 1S) 0.81700 0.06189 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 -0.36599 2.00000 6.36599 0.00000 8.36599 + H 2 0.18300 0.00000 0.81700 0.00000 0.81700 + H 3 0.18300 0.00000 0.81700 0.00000 0.81700 + ======================================================================= + * Total * -0.00000 2.00000 8.00000 0.00000 10.00000 + + Natural Population + -------------------------------------------------------- + Core 2.00000 (100.0000% of 2) + Valence 8.00000 (100.0000% of 8) + Natural Minimal Basis 10.00000 (100.0000% of 10) + Natural Rydberg Basis 0.00000 ( 0.0000% of 10) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 1.77)2p( 4.59) + H 2 1S( 0.82) + H 3 1S( 0.82) + + + 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 9.99866 0.00134 1 2 0 2 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 2.00000 (100.000% of 2) + Valence Lewis 7.99866 ( 99.983% of 8) + ================== ============================ + Total Lewis 9.99866 ( 99.987% of 10) + ----------------------------------------------------- + Valence non-Lewis 0.00134 ( 0.013% of 10) + Rydberg non-Lewis 0.00000 ( 0.000% of 10) + ================== ============================ + Total non-Lewis 0.00134 ( 0.013% of 10) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99933) BD ( 1) O 1 - H 2 + ( 59.16%) 0.7691* O 1 s( 14.56%)p 5.87( 85.44%) + 0.0000 0.3815 0.0000 0.7071 -0.5953 + ( 40.84%) 0.6391* H 2 s(100.00%) + 1.0000 + 2. (1.99933) BD ( 1) O 1 - H 3 + ( 59.16%) 0.7691* O 1 s( 14.56%)p 5.87( 85.44%) + 0.0000 -0.3815 0.0000 0.7071 0.5953 + ( 40.84%) 0.6391* H 3 s(100.00%) + -1.0000 + 3. (2.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (2.00000) LP ( 1) O 1 s( 70.89%)p 0.41( 29.11%) + 0.0000 0.8419 0.0000 0.0000 0.5396 + 5. (2.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 6. (0.00067) BD*( 1) O 1 - H 2 + ( 40.84%) 0.6391* O 1 s( 14.56%)p 5.87( 85.44%) + -0.0000 -0.3815 -0.0000 -0.7071 0.5953 + ( 59.16%) -0.7691* H 2 s(100.00%) + -1.0000 + 7. (0.00067) BD*( 1) O 1 - H 3 + ( 40.84%) 0.6391* O 1 s( 14.56%)p 5.87( 85.44%) + -0.0000 0.3815 -0.0000 -0.7071 -0.5953 + ( 59.16%) -0.7691* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 0.59 1.41 0.026 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 0.59 1.41 0.026 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 1.99933 -0.77653 7(g) + 2. BD ( 1) O 1 - H 3 1.99933 -0.77653 6(g) + 3. CR ( 1) O 1 2.00000 -20.14560 + 4. LP ( 1) O 1 2.00000 -0.86319 + 5. LP ( 2) O 1 2.00000 -0.39262 + 6. BD*( 1) O 1 - H 2 0.00067 0.63690 + 7. BD*( 1) O 1 - H 3 0.00067 0.63690 + ------------------------------- + Total Lewis 9.99866 ( 99.9866%) + Valence non-Lewis 0.00134 ( 0.0134%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 10.00000 (100.0000%) + Charge unit 1 0.00000 + B after Tr= 0.028073 0.000000 0.021155 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Final structure in terms of initial Z-matrix: + O + H,1,R1 + H,1,R1,2,A1 + Variables: + R1=0.98928367 + A1=100.03667488 + 1\1\GINC-OSMIUM\FOpt\RHF\STO-3G\H2O1\ERIC\06-May-2025\0\\# hf/sto-3g o + pt freq pop=nbo\\Water\\0,1\O,-0.0212223216,0.,-0.0159921664\H,0.03023 + 65978,0.,0.9719522486\H,0.9426348028,0.,-0.2388410645\\Version=ES64L-G + 16RevA.03\State=1-A1\HF=-74.9659012\RMSD=5.458e-12\RMSF=9.684e-05\Dipo + le=0.5370839,0.,0.4047218\Quadrupole=0.2145107,-0.6028113,0.3883006,0. + ,-0.3030386,0.\PG=C02V [C2(O1),SGV(H2)]\\@ + + + ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": + + ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS + LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS + AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. + + -- BERTRAND RUSSELL + Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. + Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 16 at Tue May 6 22:05:38 2025. + Link1: Proceeding to internal job step number 2. + --------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/STO-3G Freq + --------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/6=3,11=1,14=-4,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 10/13=10,15=4/2; + 11/6=3,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "water_neutral_nbo_opt_freq.chk" + ----- + Water + ----- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + O,0,-0.0212223216,0.,-0.0159921664 + H,0,0.0302365978,0.,0.9719522486 + H,0,0.9426348028,0.,-0.2388410645 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.9893 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 0.9893 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 100.0367 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021222 -0.000000 -0.015992 + 2 1 0 0.030237 -0.000000 0.971952 + 3 1 0 0.942635 0.000000 -0.238841 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.989284 0.000000 + 3 H 0.989284 1.516077 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127131 + 2 1 0 0.000000 0.758039 -0.508525 + 3 1 0 -0.000000 -0.758039 -0.508525 + --------------------------------------------------------------------- + Rotational constants (GHZ): 698.7184174 436.3342031 268.5996564 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9075952494 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.63D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt_freq.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + Skip diagonalization as Alpha Fock matrix is already diagonal. + SCF Done: E(RHF) = -74.9659011806 A.U. after 1 cycles + NFock= 1 Conv=0.00D+00 -V/T= 2.0060 + Range of M.O.s used for correlation: 1 7 + NBasis= 7 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 7 NOA= 5 NOB= 5 NVA= 2 NVB= 2 + Differentiating once with respect to electric field. + with respect to dipole field. + Electric field/nuclear overlap derivatives assumed to be zero. + Keep R1 ints in memory in symmetry-blocked form, NReq=803505. + There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. + 3 vectors produced by pass 0 Test12= 3.33D-16 3.33D-08 XBig12= 8.42D-01 6.90D-01. + AX will form 3 AO Fock derivatives at one time. + 2 vectors produced by pass 1 Test12= 3.33D-16 3.33D-08 XBig12= 8.35D-03 7.20D-02. + 2 vectors produced by pass 2 Test12= 3.33D-16 3.33D-08 XBig12= 1.07D-04 6.31D-03. + 2 vectors produced by pass 3 Test12= 3.33D-16 3.33D-08 XBig12= 6.37D-09 7.70D-05. + InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 + Solved reduced A of dimension 9 with 3 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 4 centers at a time, making 1 passes. + PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 28 ScalPx= 1.10D+00 + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in symmetry-blocked form, NReq=803577. + There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. + Will reuse 3 saved solutions. + 6 vectors produced by pass 0 Test12= 1.11D-16 1.11D-08 XBig12= 2.68D-02 1.64D-01. + AX will form 6 AO Fock derivatives at one time. + 4 vectors produced by pass 1 Test12= 1.11D-16 1.11D-08 XBig12= 1.34D-04 8.52D-03. + InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 + Solved reduced A of dimension 10 with 6 vectors. + Isotropic polarizability for W= 0.000000 2.70 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.25155 -1.25760 -0.59393 -0.45972 -0.39262 + Alpha virt. eigenvalues -- 0.58190 0.69284 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.822822 0.253915 0.253915 + 2 H 0.253915 0.626174 -0.045416 + 3 H 0.253915 -0.045416 0.626174 + Mulliken charges: + 1 + 1 O -0.330652 + 2 H 0.165326 + 3 H 0.165326 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + APT charges: + 1 + 1 O -0.169225 + 2 H 0.084612 + 3 H 0.084612 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + Electronic spatial extent (au): = 18.2669 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0000 Z= -1.7093 Tot= 1.7093 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1255 YY= -4.4853 ZZ= -5.3334 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8108 YY= 0.8294 ZZ= -0.0186 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1746 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0191 XZZ= 0.0000 YZZ= -0.0000 + YYZ= -0.5315 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.2652 YYYY= -6.7325 ZZZZ= -5.2185 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -1.8083 XXZZ= -1.4595 YYZZ= -1.7388 + XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 + N-N= 8.907595249426D+00 E-N=-1.963550185162D+02 KE= 7.451886834874D+01 + Symmetry A1 KE= 6.651724437958D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.944161517138D+00 + Exact polarizability: 0.040 0.000 5.506 0.000 0.000 2.565 + Approx polarizability: 0.020 0.000 3.937 0.000 -0.000 2.605 + ******************************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: Water + + Storage needed: 205 in NPA, 237 in NBO ( 104857537 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 2.00000 -20.14560 + 2 O 1 S Val( 2S) 1.77260 -1.03262 + 3 O 1 px Val( 2p) 2.00000 -0.39262 + 4 O 1 py Val( 2p) 1.14704 -0.04515 + 5 O 1 pz Val( 2p) 1.44634 -0.18846 + + 6 H 2 S Val( 1S) 0.81700 0.06189 + + 7 H 3 S Val( 1S) 0.81700 0.06189 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 -0.36599 2.00000 6.36599 0.00000 8.36599 + H 2 0.18300 0.00000 0.81700 0.00000 0.81700 + H 3 0.18300 0.00000 0.81700 0.00000 0.81700 + ======================================================================= + * Total * -0.00000 2.00000 8.00000 0.00000 10.00000 + + Natural Population + -------------------------------------------------------- + Core 2.00000 (100.0000% of 2) + Valence 8.00000 (100.0000% of 8) + Natural Minimal Basis 10.00000 (100.0000% of 10) + Natural Rydberg Basis 0.00000 ( 0.0000% of 10) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 1.77)2p( 4.59) + H 2 1S( 0.82) + H 3 1S( 0.82) + + + 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 9.99866 0.00134 1 2 0 2 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 2.00000 (100.000% of 2) + Valence Lewis 7.99866 ( 99.983% of 8) + ================== ============================ + Total Lewis 9.99866 ( 99.987% of 10) + ----------------------------------------------------- + Valence non-Lewis 0.00134 ( 0.013% of 10) + Rydberg non-Lewis 0.00000 ( 0.000% of 10) + ================== ============================ + Total non-Lewis 0.00134 ( 0.013% of 10) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99933) BD ( 1) O 1 - H 2 + ( 59.16%) 0.7691* O 1 s( 14.56%)p 5.87( 85.44%) + 0.0000 0.3815 0.0000 0.7071 -0.5953 + ( 40.84%) 0.6391* H 2 s(100.00%) + 1.0000 + 2. (1.99933) BD ( 1) O 1 - H 3 + ( 59.16%) 0.7691* O 1 s( 14.56%)p 5.87( 85.44%) + 0.0000 -0.3815 0.0000 0.7071 0.5953 + ( 40.84%) 0.6391* H 3 s(100.00%) + -1.0000 + 3. (2.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (2.00000) LP ( 1) O 1 s( 70.89%)p 0.41( 29.11%) + 0.0000 0.8419 0.0000 0.0000 0.5396 + 5. (2.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 6. (0.00067) BD*( 1) O 1 - H 2 + ( 40.84%) 0.6391* O 1 s( 14.56%)p 5.87( 85.44%) + -0.0000 -0.3815 -0.0000 -0.7071 0.5953 + ( 59.16%) -0.7691* H 2 s(100.00%) + -1.0000 + 7. (0.00067) BD*( 1) O 1 - H 3 + ( 40.84%) 0.6391* O 1 s( 14.56%)p 5.87( 85.44%) + -0.0000 0.3815 -0.0000 -0.7071 -0.5953 + ( 59.16%) -0.7691* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 0.59 1.41 0.026 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 0.59 1.41 0.026 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 1.99933 -0.77653 7(g) + 2. BD ( 1) O 1 - H 3 1.99933 -0.77653 6(g) + 3. CR ( 1) O 1 2.00000 -20.14560 + 4. LP ( 1) O 1 2.00000 -0.86319 + 5. LP ( 2) O 1 2.00000 -0.39262 + 6. BD*( 1) O 1 - H 2 0.00067 0.63690 + 7. BD*( 1) O 1 - H 3 0.00067 0.63690 + ------------------------------- + Total Lewis 9.99866 ( 99.9866%) + Valence non-Lewis 0.00134 ( 0.0134%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 10.00000 (100.0000%) + Charge unit 1 0.00000 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -50.6721 -45.6361 -42.1873 0.0005 0.0018 0.0023 + Low frequencies --- 2169.7613 4141.3837 4392.5759 + Diagonal vibrational polarizability: + 0.0000000 0.0417626 0.1108994 + Diagonal vibrational hyperpolarizability: + 0.0000000 0.0000000 -0.4935891 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A1 A1 B2 + Frequencies -- 2169.7613 4141.3837 4392.5759 + Red. masses -- 1.0785 1.0491 1.0774 + Frc consts -- 2.9915 10.6012 12.2477 + IR Inten -- 7.2483 44.2724 29.9428 + Raman Activ -- 9.2632 47.7989 21.5409 + Depolar (P) -- 0.7246 0.1791 0.7500 + Depolar (U) -- 0.8403 0.3038 0.8571 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.00 -0.00 -0.07 0.00 -0.00 0.05 -0.00 -0.07 -0.00 + 2 1 0.00 0.45 0.54 0.00 0.57 -0.42 -0.00 0.54 -0.45 + 3 1 0.00 -0.45 0.54 -0.00 -0.57 -0.42 0.00 0.54 0.45 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 8 and mass 15.99491 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Molecular mass: 18.01056 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 2.58293 4.13614 6.71907 + X 0.00000 0.00000 1.00000 + Y 1.00000 0.00000 -0.00000 + Z -0.00000 1.00000 0.00000 + This molecule is an asymmetric top. + Rotational symmetry number 2. + Rotational temperatures (Kelvin) 33.53320 20.94074 12.89075 + Rotational constants (GHZ): 698.71842 436.33420 268.59966 + Zero-point vibrational energy 64022.5 (Joules/Mol) + 15.30174 (Kcal/Mol) + Vibrational temperatures: 3121.80 5958.53 6319.94 + (Kelvin) + + Zero-point correction= 0.024385 (Hartree/Particle) + Thermal correction to Energy= 0.027218 + Thermal correction to Enthalpy= 0.028162 + Thermal correction to Gibbs Free Energy= 0.006648 + Sum of electronic and zero-point Energies= -74.941516 + Sum of electronic and thermal Energies= -74.938683 + Sum of electronic and thermal Enthalpies= -74.937739 + Sum of electronic and thermal Free Energies= -74.959254 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 17.079 5.968 45.281 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 34.608 + Rotational 0.889 2.981 10.672 + Vibrational 15.302 0.006 0.001 + Q Log10(Q) Ln(Q) + Total Bot 0.875649D-03 -3.057670 -7.040546 + Total V=0 0.144073D+09 8.158582 18.785829 + Vib (Bot) 0.607800D-11 -11.216240 -25.826346 + Vib (V=0) 0.100003D+01 0.000012 0.000028 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.300431D+07 6.477745 14.915559 + Rotational 0.479540D+02 1.680825 3.870242 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000166866 0.000000000 -0.000125743 + 2 1 0.000024915 -0.000000000 0.000140528 + 3 1 0.000141952 -0.000000000 -0.000014785 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000166866 RMS 0.000096835 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000141634 RMS 0.000117188 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 A1 + R1 0.65453 + R2 -0.03066 0.65453 + A1 0.03771 0.03771 0.29686 + ITU= 0 + Eigenvalues --- 0.28838 0.63235 0.68520 + Angle between quadratic step and forces= 17.68 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00014485 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.86948 0.00014 0.00000 0.00024 0.00024 1.86971 + R2 1.86948 0.00014 0.00000 0.00024 0.00024 1.86971 + A1 1.74597 -0.00003 0.00000 -0.00017 -0.00017 1.74580 + Item Value Threshold Converged? + Maximum Force 0.000142 0.000450 YES + RMS Force 0.000117 0.000300 YES + Maximum Displacement 0.000146 0.001800 YES + RMS Displacement 0.000145 0.001200 YES + Predicted change in Energy=-3.642617D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.9893 -DE/DX = 0.0001 ! + ! R2 R(1,3) 0.9893 -DE/DX = 0.0001 ! + ! A1 A(2,1,3) 100.0367 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.672502D+00 0.170933D+01 0.570171D+01 + x 0.537084D+00 0.136513D+01 0.455359D+01 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.404722D+00 0.102870D+01 0.343137D+01 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.270370D+01 0.400647D+00 0.445779D+00 + aniso 0.473866D+01 0.702197D+00 0.781300D+00 + xx 0.363006D+01 0.537919D+00 0.598516D+00 + yx 0.000000D+00 0.000000D+00 0.000000D+00 + yy 0.400608D-01 0.593640D-02 0.660514D-02 + zx -0.141399D+01 -0.209532D+00 -0.233135D+00 + zy 0.000000D+00 0.000000D+00 0.000000D+00 + zz 0.444097D+01 0.658084D+00 0.732217D+00 + + First dipole hyperpolarizability, Beta (input orientation). + ||, _|_ parallel and perpendicular components, (z) with respect to z axis, + vector components x,y,z. Values do not include the 1/n! factor of 1/2. + (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) + Beta(0;0,0): + (au) (10**-30 esu) (10**-50 SI) + || (z) 0.398853D+01 0.344578D-01 0.127887D-01 + _|_(z) 0.132951D+01 0.114859D-01 0.426289D-02 + x 0.264648D+02 0.228635D+00 0.848556D-01 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.199426D+02 0.172289D+00 0.639433D-01 + || 0.662750D+01 0.572564D-01 0.212501D-01 + xxx 0.817754D+01 0.706476D-01 0.262201D-01 + xxy 0.000000D+00 0.000000D+00 0.000000D+00 + yxy -0.608397D-01 -0.525608D-03 -0.195074D-03 + yyy 0.000000D+00 0.000000D+00 0.000000D+00 + xxz -0.227523D+01 -0.196562D-01 -0.729519D-02 + yxz 0.000000D+00 0.000000D+00 0.000000D+00 + yyz -0.458460D-01 -0.396074D-03 -0.146999D-03 + zxz 0.704892D+00 0.608972D-02 0.226014D-02 + zyz 0.000000D+00 0.000000D+00 0.000000D+00 + zzz 0.896862D+01 0.774819D-01 0.287566D-01 + + ---------------------------------------------------------------------- + + Dipole orientation: + 8 -0.00000000 -0.00000000 -0.05021612 + 1 -1.43248561 -0.00000000 1.15100098 + 1 1.43248561 0.00000000 1.15100098 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.672502D+00 0.170933D+01 0.570171D+01 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.672502D+00 0.170933D+01 0.570171D+01 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.270370D+01 0.400647D+00 0.445779D+00 + aniso 0.473866D+01 0.702197D+00 0.781300D+00 + xx 0.550649D+01 0.815977D+00 0.907897D+00 + yx 0.000000D+00 0.000000D+00 0.000000D+00 + yy 0.400608D-01 0.593640D-02 0.660514D-02 + zx 0.000000D+00 0.000000D+00 0.000000D+00 + zy 0.000000D+00 0.000000D+00 0.000000D+00 + zz 0.256454D+01 0.380026D+00 0.422836D+00 + + First dipole hyperpolarizability, Beta (dipole orientation). + ||, _|_ parallel and perpendicular components, (z) with respect to z axis, + vector components x,y,z. Values do not include the 1/n! factor of 1/2. + (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) + Beta(0;0,0): + (au) (10**-30 esu) (10**-50 SI) + || (z) 0.662750D+01 0.572564D-01 0.212501D-01 + _|_(z) 0.220917D+01 0.190855D-01 0.708338D-02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.331375D+02 0.286282D+00 0.106251D+00 + || 0.662750D+01 0.572564D-01 0.212501D-01 + xxx 0.000000D+00 0.000000D+00 0.000000D+00 + xxy 0.000000D+00 0.000000D+00 0.000000D+00 + yxy 0.000000D+00 0.000000D+00 0.000000D+00 + yyy 0.000000D+00 0.000000D+00 0.000000D+00 + xxz 0.701000D+01 0.605609D-01 0.224766D-01 + yxz 0.000000D+00 0.000000D+00 0.000000D+00 + yyz -0.761796D-01 -0.658132D-03 -0.244259D-03 + zxz 0.000000D+00 0.000000D+00 0.000000D+00 + zyz 0.000000D+00 0.000000D+00 0.000000D+00 + zzz 0.411201D+01 0.355246D-01 0.131846D-01 + + ---------------------------------------------------------------------- + 1\1\GINC-OSMIUM\Freq\RHF\STO-3G\H2O1\ERIC\06-May-2025\0\\#N Geom=AllCh + eck Guess=TCheck SCRF=Check GenChk RHF/STO-3G Freq\\Water\\0,1\O,-0.02 + 12223216,0.,-0.0159921664\H,0.0302365978,0.,0.9719522486\H,0.942634802 + 8,0.,-0.2388410645\\Version=ES64L-G16RevA.03\State=1-A1\HF=-74.9659012 + \RMSD=0.000e+00\RMSF=9.684e-05\ZeroPoint=0.0243849\Thermal=0.0272177\D + ipole=0.5370839,0.,0.4047218\DipoleDeriv=0.0418916,0.,0.0551128,0.,-0. + 5598504,0.,0.0551128,0.,0.0102849,0.1610714,0.,-0.1120286,0.,0.2799252 + ,0.,-0.0474694,0.,-0.1871596,-0.2029629,0.,0.0569158,0.,0.2799252,0.,- + 0.0076435,0.,0.1768747\Polar=3.6300596,0.,0.0400608,-1.4139895,0.,4.44 + 09695\PolarDeriv=-5.0397825,0.,0.0145182,-0.1901021,0.,-1.355738,0.,-1 + .6784146,0.,0.,-1.2647761,0.,-0.3612162,0.,0.0109403,-1.128662,0.,-4.4 + 581542,-0.23572,0.,-0.0260822,1.8091802,0.,0.6346455,0.,-0.3090686,0., + 0.,2.1562017,0.,0.2851572,0.,0.0195089,-0.691798,0.,5.8387072,5.275502 + 6,0.,0.0115639,-1.6190781,0.,0.7210925,0.,1.9874832,0.,0.,-0.8914255,0 + .,0.076059,0.,-0.0304492,1.8204601,0.,-1.380553\HyperPolar=8.177537,0. + ,-0.0608397,0.,-2.275225,0.,-0.045846,0.7048923,0.,8.9686156\Quadrupol + e=0.2145107,-0.6028113,0.3883006,0.,-0.3030386,0.\PG=C02V [C2(O1),SGV( + H2)]\NImag=0\\0.69646449,0.,-0.00017394,-0.08143428,0.,0.74316630,-0.0 + 8200031,0.,-0.09605731,0.08431130,0.,0.00008697,0.,0.,-0.00007742,0.02 + 481003,0.,-0.63781509,0.00953672,0.,0.65508669,-0.61446418,0.,0.177491 + 59,-0.00231099,0.,-0.03434675,0.61677517,0.,0.00008697,0.,0.,-0.000009 + 55,0.,0.,-0.00007742,0.05662424,0.,-0.10535121,0.08652060,0.,-0.017271 + 60,-0.14314484,0.,0.12262281\\0.00016687,0.,0.00012574,-0.00002491,0., + -0.00014053,-0.00014195,0.,0.00001479\\\@ + + + + WE LOSE BECAUSE WE WIN + + GAMBLERS, + + RECOLLECTING WHICH, + + TOSS THEIR DICE AGAIN.... + + + EMILY DICKINSON BOLTS OF MELODY NO. 533 + Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. + Elapsed time: 0 days 0 hours 0 minutes 1.4 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 16 at Tue May 6 22:05:40 2025. diff --git a/regressionfiles.yaml b/regressionfiles.yaml index d39e589..a28f68e 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -521,6 +521,9 @@ regressions: - loc_entry: Gaussian/Gaussian16/naturalspinorbitals_parsing.log - loc_entry: Gaussian/Gaussian16/output.txt.issue754.log - loc_entry: Gaussian/Gaussian16/water.log + - loc_entry: Gaussian/Gaussian16/water_cation_nbo_opt.out + - loc_entry: Gaussian/Gaussian16/water_neutral_nbo_opt.out + - loc_entry: Gaussian/Gaussian16/water_neutral_nbo_opt_freq.out - loc_entry: Gaussian/Gaussian98/C_bigmult.log - loc_entry: Gaussian/Gaussian98/NIST_CCCBDB_1himidaz_m21b0.out - loc_entry: Gaussian/Gaussian98/NIST_CCCBDB_1himidaz_m23b6.out