Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385240/Gau-24578.inp" -scrdir="/scratch/webmo-13362/385240/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24579. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C18H24O2 estradiol ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 C 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 9 B12 10 A11 1 D10 0 C 9 B13 10 A12 1 D11 0 C 14 B14 9 A13 10 D12 0 C 15 B15 14 A14 9 D13 0 C 8 B16 9 A15 10 D14 0 H 17 B17 8 A16 9 D15 0 H 17 B18 8 A17 9 D16 0 H 16 B19 15 A18 14 D17 0 H 16 B20 15 A19 14 D18 0 C 15 B21 14 A20 9 D19 0 H 22 B22 15 A21 14 D20 0 H 22 B23 15 A22 14 D21 0 H 22 B24 15 A23 14 D22 0 C 15 B25 14 A24 9 D23 0 C 26 B26 15 A25 14 D24 0 C 14 B27 9 A26 10 D25 0 H 28 B28 14 A27 9 D26 0 H 28 B29 14 A28 9 D27 0 H 27 B30 26 A29 15 D28 0 H 27 B31 26 A30 15 D29 0 H 26 B32 15 A31 14 D30 0 O 26 B33 15 A32 14 D31 0 H 34 B34 26 A33 15 D32 0 H 14 B35 9 A34 10 D33 0 H 8 B36 9 A35 10 D34 0 H 6 B37 7 A36 2 D35 0 O 5 B38 4 A37 3 D36 0 H 39 B39 5 A38 4 D37 0 H 4 B40 5 A39 6 D38 0 H 3 B41 4 A40 5 D39 0 H 1 B42 2 A41 3 D40 0 H 1 B43 2 A42 3 D41 0 Variables: B1 1.51331 B2 1.34515 B3 1.33926 B4 1.3413 B5 1.34375 B6 1.3507 B7 1.52622 B8 1.54634 B9 1.53072 B10 1.1156 B11 1.11581 B12 1.11456 B13 1.53185 B14 1.54219 B15 1.53649 B16 1.54658 B17 1.11469 B18 1.11423 B19 1.11559 B20 1.11558 B21 1.54538 B22 1.11222 B23 1.11354 B24 1.1108 B25 1.54374 B26 1.54445 B27 1.53349 B28 1.11518 B29 1.11591 B30 1.11592 B31 1.11572 B32 1.11796 B33 1.40646 B34 0.94212 B35 1.11798 B36 1.11667 B37 1.09971 B38 1.36045 B39 0.97117 B40 1.10362 B41 1.10358 B42 1.116 B43 1.11613 A1 117.72468 A2 121.48778 A3 120.3868 A4 117.41802 A5 119.36901 A6 121.47275 A7 111.42629 A8 113.4854 A9 109.37445 A10 110.55688 A11 107.46968 A12 112.71052 A13 112.21815 A14 107.39362 A15 110.40705 A16 111.1579 A17 109.01469 A18 109.88676 A19 109.65113 A20 114.94773 A21 112.79638 A22 110.74171 A23 113.55115 A24 99.02078 A25 104.58962 A26 119.59612 A27 109.96759 A28 112.34023 A29 110.24804 A30 111.63774 A31 110.59575 A32 112.47614 A33 107.43292 A34 106.43485 A35 107.79883 A36 120.33203 A37 121.42923 A38 107.68931 A39 119.64417 A40 118.69991 A41 107.42763 A42 110.28638 D1 -179.48294 D2 0.21789 D3 -0.34128 D4 0.67856 D5 -179.65342 D6 -19.865 D7 165.94542 D8 167.79856 D9 -74.31876 D10 52.9221 D11 172.90295 D12 -177.34839 D13 -61.79998 D14 -177.80423 D15 171.35736 D16 -71.61821 D17 179.35292 D18 -64.0111 D19 61.17219 D20 60.18522 D21 179.74197 D22 -61.14122 D23 177.88945 D24 -41.27077 D25 -55.41215 D26 -42.32906 D27 77.64329 D28 141.47794 D29 -99.22565 D30 77.06841 D31 -162.92457 D32 -172.33604 D33 63.93813 D34 -62.05957 D35 -178.17144 D36 179.41267 D37 -179.76592 D38 -179.92739 D39 -179.63954 D40 -72.98578 D41 43.61592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 estimate D2E/DX2 ! ! R2 R(1,10) 1.5307 estimate D2E/DX2 ! ! R3 R(1,43) 1.116 estimate D2E/DX2 ! ! R4 R(1,44) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.3452 estimate D2E/DX2 ! ! R6 R(2,7) 1.3507 estimate D2E/DX2 ! ! R7 R(3,4) 1.3393 estimate D2E/DX2 ! ! R8 R(3,42) 1.1036 estimate D2E/DX2 ! ! R9 R(4,5) 1.3413 estimate D2E/DX2 ! ! R10 R(4,41) 1.1036 estimate D2E/DX2 ! ! R11 R(5,6) 1.3438 estimate D2E/DX2 ! ! R12 R(5,39) 1.3605 estimate D2E/DX2 ! ! R13 R(6,7) 1.3472 estimate D2E/DX2 ! ! R14 R(6,38) 1.0997 estimate D2E/DX2 ! ! R15 R(7,8) 1.5262 estimate D2E/DX2 ! ! R16 R(8,9) 1.5463 estimate D2E/DX2 ! ! R17 R(8,17) 1.5466 estimate D2E/DX2 ! ! R18 R(8,37) 1.1167 estimate D2E/DX2 ! ! R19 R(9,10) 1.5317 estimate D2E/DX2 ! ! R20 R(9,13) 1.1146 estimate D2E/DX2 ! ! R21 R(9,14) 1.5318 estimate D2E/DX2 ! ! R22 R(10,11) 1.1156 estimate D2E/DX2 ! ! R23 R(10,12) 1.1158 estimate D2E/DX2 ! ! R24 R(14,15) 1.5422 estimate D2E/DX2 ! ! R25 R(14,28) 1.5335 estimate D2E/DX2 ! ! R26 R(14,36) 1.118 estimate D2E/DX2 ! ! R27 R(15,16) 1.5365 estimate D2E/DX2 ! ! R28 R(15,22) 1.5454 estimate D2E/DX2 ! ! R29 R(15,26) 1.5437 estimate D2E/DX2 ! ! R30 R(16,17) 1.5428 estimate D2E/DX2 ! ! R31 R(16,20) 1.1156 estimate D2E/DX2 ! ! R32 R(16,21) 1.1156 estimate D2E/DX2 ! ! R33 R(17,18) 1.1147 estimate D2E/DX2 ! ! R34 R(17,19) 1.1142 estimate D2E/DX2 ! ! R35 R(22,23) 1.1122 estimate D2E/DX2 ! ! R36 R(22,24) 1.1135 estimate D2E/DX2 ! ! R37 R(22,25) 1.1108 estimate D2E/DX2 ! ! R38 R(26,27) 1.5444 estimate D2E/DX2 ! ! R39 R(26,33) 1.118 estimate D2E/DX2 ! ! R40 R(26,34) 1.4065 estimate D2E/DX2 ! ! R41 R(27,28) 1.5444 estimate D2E/DX2 ! ! R42 R(27,31) 1.1159 estimate D2E/DX2 ! ! R43 R(27,32) 1.1157 estimate D2E/DX2 ! ! R44 R(28,29) 1.1152 estimate D2E/DX2 ! ! R45 R(28,30) 1.1159 estimate D2E/DX2 ! ! R46 R(34,35) 0.9421 estimate D2E/DX2 ! ! R47 R(39,40) 0.9712 estimate D2E/DX2 ! ! A1 A(2,1,10) 113.4854 estimate D2E/DX2 ! ! A2 A(2,1,43) 107.4276 estimate D2E/DX2 ! ! A3 A(2,1,44) 110.2864 estimate D2E/DX2 ! ! A4 A(10,1,43) 109.4044 estimate D2E/DX2 ! ! A5 A(10,1,44) 108.7774 estimate D2E/DX2 ! ! A6 A(43,1,44) 107.2709 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.7247 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.9061 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.369 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.4878 estimate D2E/DX2 ! ! A11 A(2,3,42) 119.8122 estimate D2E/DX2 ! ! A12 A(4,3,42) 118.6999 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3868 estimate D2E/DX2 ! ! A14 A(3,4,41) 119.9677 estimate D2E/DX2 ! ! A15 A(5,4,41) 119.6442 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.418 estimate D2E/DX2 ! ! A17 A(4,5,39) 121.4292 estimate D2E/DX2 ! ! A18 A(6,5,39) 121.1523 estimate D2E/DX2 ! ! A19 A(5,6,7) 123.5787 estimate D2E/DX2 ! ! A20 A(5,6,38) 116.0874 estimate D2E/DX2 ! ! A21 A(7,6,38) 120.332 estimate D2E/DX2 ! ! A22 A(2,7,6) 117.7448 estimate D2E/DX2 ! ! A23 A(2,7,8) 121.4727 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.7593 estimate D2E/DX2 ! ! A25 A(7,8,9) 111.4263 estimate D2E/DX2 ! ! A26 A(7,8,17) 115.709 estimate D2E/DX2 ! ! A27 A(7,8,37) 104.5958 estimate D2E/DX2 ! ! A28 A(9,8,17) 110.407 estimate D2E/DX2 ! ! A29 A(9,8,37) 107.7988 estimate D2E/DX2 ! ! A30 A(17,8,37) 106.3217 estimate D2E/DX2 ! ! A31 A(8,9,10) 108.741 estimate D2E/DX2 ! ! A32 A(8,9,13) 109.7731 estimate D2E/DX2 ! ! A33 A(8,9,14) 109.2161 estimate D2E/DX2 ! ! A34 A(10,9,13) 107.4697 estimate D2E/DX2 ! ! A35 A(10,9,14) 112.7105 estimate D2E/DX2 ! ! A36 A(13,9,14) 108.8932 estimate D2E/DX2 ! ! A37 A(1,10,9) 108.3797 estimate D2E/DX2 ! ! A38 A(1,10,11) 109.3745 estimate D2E/DX2 ! ! A39 A(1,10,12) 110.5569 estimate D2E/DX2 ! ! A40 A(9,10,11) 111.2917 estimate D2E/DX2 ! ! A41 A(9,10,12) 109.9911 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.2535 estimate D2E/DX2 ! ! A43 A(9,14,15) 112.2182 estimate D2E/DX2 ! ! A44 A(9,14,28) 119.5961 estimate D2E/DX2 ! ! A45 A(9,14,36) 106.4349 estimate D2E/DX2 ! ! A46 A(15,14,28) 103.8307 estimate D2E/DX2 ! ! A47 A(15,14,36) 108.6389 estimate D2E/DX2 ! ! A48 A(28,14,36) 105.6079 estimate D2E/DX2 ! ! A49 A(14,15,16) 107.3936 estimate D2E/DX2 ! ! A50 A(14,15,22) 114.9477 estimate D2E/DX2 ! ! A51 A(14,15,26) 99.0208 estimate D2E/DX2 ! ! A52 A(16,15,22) 110.1695 estimate D2E/DX2 ! ! A53 A(16,15,26) 115.3903 estimate D2E/DX2 ! ! A54 A(22,15,26) 109.6615 estimate D2E/DX2 ! ! A55 A(15,16,17) 111.6551 estimate D2E/DX2 ! ! A56 A(15,16,20) 109.8868 estimate D2E/DX2 ! ! A57 A(15,16,21) 109.6511 estimate D2E/DX2 ! ! A58 A(17,16,20) 110.6517 estimate D2E/DX2 ! ! A59 A(17,16,21) 108.4264 estimate D2E/DX2 ! ! A60 A(20,16,21) 106.4177 estimate D2E/DX2 ! ! A61 A(8,17,16) 113.4506 estimate D2E/DX2 ! ! A62 A(8,17,18) 111.1579 estimate D2E/DX2 ! ! A63 A(8,17,19) 109.0147 estimate D2E/DX2 ! ! A64 A(16,17,18) 106.1568 estimate D2E/DX2 ! ! A65 A(16,17,19) 110.3749 estimate D2E/DX2 ! ! A66 A(18,17,19) 106.4406 estimate D2E/DX2 ! ! A67 A(15,22,23) 112.7964 estimate D2E/DX2 ! ! A68 A(15,22,24) 110.7417 estimate D2E/DX2 ! ! A69 A(15,22,25) 113.5511 estimate D2E/DX2 ! ! A70 A(23,22,24) 106.7418 estimate D2E/DX2 ! ! A71 A(23,22,25) 106.5327 estimate D2E/DX2 ! ! A72 A(24,22,25) 106.0002 estimate D2E/DX2 ! ! A73 A(15,26,27) 104.5896 estimate D2E/DX2 ! ! A74 A(15,26,33) 110.5958 estimate D2E/DX2 ! ! A75 A(15,26,34) 112.4761 estimate D2E/DX2 ! ! A76 A(27,26,33) 109.963 estimate D2E/DX2 ! ! A77 A(27,26,34) 111.8999 estimate D2E/DX2 ! ! A78 A(33,26,34) 107.3435 estimate D2E/DX2 ! ! A79 A(26,27,28) 106.0754 estimate D2E/DX2 ! ! A80 A(26,27,31) 110.248 estimate D2E/DX2 ! ! A81 A(26,27,32) 111.6377 estimate D2E/DX2 ! ! A82 A(28,27,31) 111.4328 estimate D2E/DX2 ! ! A83 A(28,27,32) 110.0941 estimate D2E/DX2 ! ! A84 A(31,27,32) 107.405 estimate D2E/DX2 ! ! A85 A(14,28,27) 103.725 estimate D2E/DX2 ! ! A86 A(14,28,29) 109.9676 estimate D2E/DX2 ! ! A87 A(14,28,30) 112.3402 estimate D2E/DX2 ! ! A88 A(27,28,29) 111.1128 estimate D2E/DX2 ! ! A89 A(27,28,30) 111.9835 estimate D2E/DX2 ! ! A90 A(29,28,30) 107.7284 estimate D2E/DX2 ! ! A91 A(26,34,35) 107.4329 estimate D2E/DX2 ! ! A92 A(5,39,40) 107.6893 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 165.9454 estimate D2E/DX2 ! ! D2 D(10,1,2,7) -14.2222 estimate D2E/DX2 ! ! D3 D(43,1,2,3) -72.9858 estimate D2E/DX2 ! ! D4 D(43,1,2,7) 106.8466 estimate D2E/DX2 ! ! D5 D(44,1,2,3) 43.6159 estimate D2E/DX2 ! ! D6 D(44,1,2,7) -136.5517 estimate D2E/DX2 ! ! D7 D(2,1,10,9) 46.3021 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 167.7986 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -74.3188 estimate D2E/DX2 ! ! D10 D(43,1,10,9) -73.6497 estimate D2E/DX2 ! ! D11 D(43,1,10,11) 47.8468 estimate D2E/DX2 ! ! D12 D(43,1,10,12) 165.7295 estimate D2E/DX2 ! ! D13 D(44,1,10,9) 169.464 estimate D2E/DX2 ! ! D14 D(44,1,10,11) -69.0395 estimate D2E/DX2 ! ! D15 D(44,1,10,12) 48.8431 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.4829 estimate D2E/DX2 ! ! D17 D(1,2,3,42) 0.3729 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.6786 estimate D2E/DX2 ! ! D19 D(7,2,3,42) -179.4656 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 178.7786 estimate D2E/DX2 ! ! D21 D(1,2,7,8) 0.5169 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -1.3917 estimate D2E/DX2 ! ! D23 D(3,2,7,8) -179.6534 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 0.2179 estimate D2E/DX2 ! ! D25 D(2,3,4,41) 179.8027 estimate D2E/DX2 ! ! D26 D(42,3,4,5) -179.6395 estimate D2E/DX2 ! ! D27 D(42,3,4,41) -0.0548 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.3413 estimate D2E/DX2 ! ! D29 D(3,4,5,39) 179.4127 estimate D2E/DX2 ! ! D30 D(41,4,5,6) -179.9274 estimate D2E/DX2 ! ! D31 D(41,4,5,39) -0.1734 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.4424 estimate D2E/DX2 ! ! D33 D(4,5,6,38) 179.0625 estimate D2E/DX2 ! ! D34 D(39,5,6,7) 179.8029 estimate D2E/DX2 ! ! D35 D(39,5,6,38) -0.6921 estimate D2E/DX2 ! ! D36 D(4,5,39,40) -179.7659 estimate D2E/DX2 ! ! D37 D(6,5,39,40) -0.0211 estimate D2E/DX2 ! ! D38 D(5,6,7,2) 1.3134 estimate D2E/DX2 ! ! D39 D(5,6,7,8) 179.5882 estimate D2E/DX2 ! ! D40 D(38,6,7,2) -178.1714 estimate D2E/DX2 ! ! D41 D(38,6,7,8) 0.1033 estimate D2E/DX2 ! ! D42 D(2,7,8,9) -19.865 estimate D2E/DX2 ! ! D43 D(2,7,8,17) -147.0698 estimate D2E/DX2 ! ! D44 D(2,7,8,37) 96.3352 estimate D2E/DX2 ! ! D45 D(6,7,8,9) 161.9253 estimate D2E/DX2 ! ! D46 D(6,7,8,17) 34.7205 estimate D2E/DX2 ! ! D47 D(6,7,8,37) -81.8745 estimate D2E/DX2 ! ! D48 D(7,8,9,10) 52.1642 estimate D2E/DX2 ! ! D49 D(7,8,9,13) -65.148 estimate D2E/DX2 ! ! D50 D(7,8,9,14) 175.5314 estimate D2E/DX2 ! ! D51 D(17,8,9,10) -177.8042 estimate D2E/DX2 ! ! D52 D(17,8,9,13) 64.8836 estimate D2E/DX2 ! ! D53 D(17,8,9,14) -54.437 estimate D2E/DX2 ! ! D54 D(37,8,9,10) -62.0596 estimate D2E/DX2 ! ! D55 D(37,8,9,13) -179.3717 estimate D2E/DX2 ! ! D56 D(37,8,9,14) 61.3076 estimate D2E/DX2 ! ! D57 D(7,8,17,16) 179.5238 estimate D2E/DX2 ! ! D58 D(7,8,17,18) -60.9294 estimate D2E/DX2 ! ! D59 D(7,8,17,19) 56.095 estimate D2E/DX2 ! ! D60 D(9,8,17,16) 51.8106 estimate D2E/DX2 ! ! D61 D(9,8,17,18) 171.3574 estimate D2E/DX2 ! ! D62 D(9,8,17,19) -71.6182 estimate D2E/DX2 ! ! D63 D(37,8,17,16) -64.8552 estimate D2E/DX2 ! ! D64 D(37,8,17,18) 54.6916 estimate D2E/DX2 ! ! D65 D(37,8,17,19) 171.7161 estimate D2E/DX2 ! ! D66 D(8,9,10,1) -65.8474 estimate D2E/DX2 ! ! D67 D(8,9,10,11) 173.8432 estimate D2E/DX2 ! ! D68 D(8,9,10,12) 55.1241 estimate D2E/DX2 ! ! D69 D(13,9,10,1) 52.9221 estimate D2E/DX2 ! ! D70 D(13,9,10,11) -67.3873 estimate D2E/DX2 ! ! D71 D(13,9,10,12) 173.8936 estimate D2E/DX2 ! ! D72 D(14,9,10,1) 172.9029 estimate D2E/DX2 ! ! D73 D(14,9,10,11) 52.5935 estimate D2E/DX2 ! ! D74 D(14,9,10,12) -66.1255 estimate D2E/DX2 ! ! D75 D(8,9,14,15) 61.6726 estimate D2E/DX2 ! ! D76 D(8,9,14,28) -176.3911 estimate D2E/DX2 ! ! D77 D(8,9,14,36) -57.0409 estimate D2E/DX2 ! ! D78 D(10,9,14,15) -177.3484 estimate D2E/DX2 ! ! D79 D(10,9,14,28) -55.4121 estimate D2E/DX2 ! ! D80 D(10,9,14,36) 63.9381 estimate D2E/DX2 ! ! D81 D(13,9,14,15) -58.1916 estimate D2E/DX2 ! ! D82 D(13,9,14,28) 63.7447 estimate D2E/DX2 ! ! D83 D(13,9,14,36) -176.9051 estimate D2E/DX2 ! ! D84 D(9,14,15,16) -61.8 estimate D2E/DX2 ! ! D85 D(9,14,15,22) 61.1722 estimate D2E/DX2 ! ! D86 D(9,14,15,26) 177.8894 estimate D2E/DX2 ! ! D87 D(28,14,15,16) 167.6596 estimate D2E/DX2 ! ! D88 D(28,14,15,22) -69.3682 estimate D2E/DX2 ! ! D89 D(28,14,15,26) 47.349 estimate D2E/DX2 ! ! D90 D(36,14,15,16) 55.6068 estimate D2E/DX2 ! ! D91 D(36,14,15,22) 178.5789 estimate D2E/DX2 ! ! D92 D(36,14,15,26) -64.7038 estimate D2E/DX2 ! ! D93 D(9,14,28,27) -161.2267 estimate D2E/DX2 ! ! D94 D(9,14,28,29) -42.3291 estimate D2E/DX2 ! ! D95 D(9,14,28,30) 77.6433 estimate D2E/DX2 ! ! D96 D(15,14,28,27) -35.2333 estimate D2E/DX2 ! ! D97 D(15,14,28,29) 83.6643 estimate D2E/DX2 ! ! D98 D(15,14,28,30) -156.3633 estimate D2E/DX2 ! ! D99 D(36,14,28,27) 79.0043 estimate D2E/DX2 ! ! D100 D(36,14,28,29) -162.0981 estimate D2E/DX2 ! ! D101 D(36,14,28,30) -42.1257 estimate D2E/DX2 ! ! D102 D(14,15,16,17) 56.1809 estimate D2E/DX2 ! ! D103 D(14,15,16,20) 179.3529 estimate D2E/DX2 ! ! D104 D(14,15,16,21) -64.0111 estimate D2E/DX2 ! ! D105 D(22,15,16,17) -69.6889 estimate D2E/DX2 ! ! D106 D(22,15,16,20) 53.4831 estimate D2E/DX2 ! ! D107 D(22,15,16,21) 170.119 estimate D2E/DX2 ! ! D108 D(26,15,16,17) 165.4833 estimate D2E/DX2 ! ! D109 D(26,15,16,20) -71.3447 estimate D2E/DX2 ! ! D110 D(26,15,16,21) 45.2913 estimate D2E/DX2 ! ! D111 D(14,15,22,23) 60.1852 estimate D2E/DX2 ! ! D112 D(14,15,22,24) 179.742 estimate D2E/DX2 ! ! D113 D(14,15,22,25) -61.1412 estimate D2E/DX2 ! ! D114 D(16,15,22,23) -178.3405 estimate D2E/DX2 ! ! D115 D(16,15,22,24) -58.7838 estimate D2E/DX2 ! ! D116 D(16,15,22,25) 60.333 estimate D2E/DX2 ! ! D117 D(26,15,22,23) -50.2927 estimate D2E/DX2 ! ! D118 D(26,15,22,24) 69.264 estimate D2E/DX2 ! ! D119 D(26,15,22,25) -171.6192 estimate D2E/DX2 ! ! D120 D(14,15,26,27) -41.2708 estimate D2E/DX2 ! ! D121 D(14,15,26,33) 77.0684 estimate D2E/DX2 ! ! D122 D(14,15,26,34) -162.9246 estimate D2E/DX2 ! ! D123 D(16,15,26,27) -155.5001 estimate D2E/DX2 ! ! D124 D(16,15,26,33) -37.1609 estimate D2E/DX2 ! ! D125 D(16,15,26,34) 82.8461 estimate D2E/DX2 ! ! D126 D(22,15,26,27) 79.4089 estimate D2E/DX2 ! ! D127 D(22,15,26,33) -162.2519 estimate D2E/DX2 ! ! D128 D(22,15,26,34) -42.2449 estimate D2E/DX2 ! ! D129 D(15,16,17,8) -53.6384 estimate D2E/DX2 ! ! D130 D(15,16,17,18) -176.0017 estimate D2E/DX2 ! ! D131 D(15,16,17,19) 69.0421 estimate D2E/DX2 ! ! D132 D(20,16,17,8) -176.3747 estimate D2E/DX2 ! ! D133 D(20,16,17,18) 61.262 estimate D2E/DX2 ! ! D134 D(20,16,17,19) -53.6941 estimate D2E/DX2 ! ! D135 D(21,16,17,8) 67.2697 estimate D2E/DX2 ! ! D136 D(21,16,17,18) -55.0936 estimate D2E/DX2 ! ! D137 D(21,16,17,19) -170.0497 estimate D2E/DX2 ! ! D138 D(15,26,27,28) 20.7057 estimate D2E/DX2 ! ! D139 D(15,26,27,31) 141.4779 estimate D2E/DX2 ! ! D140 D(15,26,27,32) -99.2257 estimate D2E/DX2 ! ! D141 D(33,26,27,28) -98.0631 estimate D2E/DX2 ! ! D142 D(33,26,27,31) 22.7091 estimate D2E/DX2 ! ! D143 D(33,26,27,32) 142.0055 estimate D2E/DX2 ! ! D144 D(34,26,27,28) 142.7379 estimate D2E/DX2 ! ! D145 D(34,26,27,31) -96.4899 estimate D2E/DX2 ! ! D146 D(34,26,27,32) 22.8065 estimate D2E/DX2 ! ! D147 D(15,26,34,35) -172.336 estimate D2E/DX2 ! ! D148 D(27,26,34,35) 70.2692 estimate D2E/DX2 ! ! D149 D(33,26,34,35) -50.4637 estimate D2E/DX2 ! ! D150 D(26,27,28,14) 8.7599 estimate D2E/DX2 ! ! D151 D(26,27,28,29) -109.3475 estimate D2E/DX2 ! ! D152 D(26,27,28,30) 130.1293 estimate D2E/DX2 ! ! D153 D(31,27,28,14) -111.2432 estimate D2E/DX2 ! ! D154 D(31,27,28,29) 130.6493 estimate D2E/DX2 ! ! D155 D(31,27,28,30) 10.1262 estimate D2E/DX2 ! ! D156 D(32,27,28,14) 129.6929 estimate D2E/DX2 ! ! D157 D(32,27,28,29) 11.5855 estimate D2E/DX2 ! ! D158 D(32,27,28,30) -108.9376 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 264 maximum allowed number of steps= 264. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513313 3 6 0 1.190719 0.000000 2.139109 4 6 0 1.278637 -0.010306 3.475438 5 6 0 0.168664 -0.025381 4.228311 6 6 0 -1.013024 -0.022451 3.588571 7 6 0 -1.133993 0.003318 2.247101 8 6 0 -2.510142 -0.004398 1.587180 9 6 0 -2.435039 0.473783 0.118547 10 6 0 -1.361895 -0.340937 -0.610017 11 1 0 -1.347521 -0.108045 -1.700944 12 1 0 -1.575377 -1.431294 -0.507166 13 1 0 -2.122965 1.543257 0.085721 14 6 0 -3.818110 0.340640 -0.526390 15 6 0 -4.875799 1.216023 0.176006 16 6 0 -4.987477 0.725394 1.627767 17 6 0 -3.622332 0.756697 2.345924 18 1 0 -3.793142 0.317570 3.356131 19 1 0 -3.294721 1.808846 2.510712 20 1 0 -5.736622 1.340749 2.179729 21 1 0 -5.369037 -0.322817 1.641224 22 6 0 -4.588788 2.734245 0.147230 23 1 0 -4.528487 3.141910 -0.885822 24 1 0 -5.395578 3.298054 0.667973 25 1 0 -3.641638 3.016580 0.654245 26 6 0 -6.088859 0.899567 -0.724818 27 6 0 -5.517159 0.894384 -2.159549 28 6 0 -3.995768 0.672890 -2.012871 29 1 0 -3.428708 1.599037 -2.266501 30 1 0 -3.626629 -0.144213 -2.677199 31 1 0 -5.991225 0.082911 -2.761257 32 1 0 -5.715262 1.858567 -2.684837 33 1 0 -6.510117 -0.106183 -0.478171 34 8 0 -7.127188 1.836703 -0.577240 35 1 0 -7.868666 1.514990 -1.061296 36 1 0 -4.114584 -0.732089 -0.420421 37 1 0 -2.813312 -1.079104 1.581156 38 1 0 -1.908349 -0.051175 4.226475 39 8 0 0.233324 -0.047958 5.587039 40 1 0 -0.676833 -0.059438 5.925630 41 1 0 2.268834 -0.013335 3.962746 42 1 0 2.121840 0.006232 1.546772 43 1 0 0.311562 1.018171 -0.334244 44 1 0 0.757936 -0.722175 -0.386978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513313 0.000000 3 C 2.448182 1.345151 0.000000 4 C 3.703199 2.341998 1.339258 0.000000 5 C 4.231750 2.720351 2.325942 1.341300 0.000000 6 C 3.728883 2.309420 2.637788 2.294485 1.343750 7 C 2.517025 1.350702 2.327221 2.707357 2.371273 8 C 2.969844 2.511233 3.741793 4.233249 3.761917 9 C 2.483533 2.845919 4.177710 5.029359 4.890665 10 C 1.530725 2.545492 3.766931 4.875723 5.084448 11 H 2.172717 3.486967 4.604383 5.805273 6.120599 12 H 2.188066 2.934749 4.086888 5.101542 5.238608 13 H 2.626018 2.987749 4.192678 5.047241 4.987309 14 C 3.869249 4.342164 5.684125 6.489578 6.215748 15 C 5.028231 5.200049 6.491157 7.089937 6.588541 16 C 5.296296 5.041252 6.241616 6.574141 5.823426 17 C 4.381465 3.793035 4.876558 5.087592 4.304263 18 H 5.074682 4.229037 5.140123 5.083767 4.071145 19 H 4.520042 3.888690 4.850688 5.015537 4.278969 20 H 6.281534 5.928790 7.056012 7.260722 6.398079 21 H 5.623556 5.380253 6.586538 6.903157 6.119446 22 C 5.343664 5.513552 6.696743 7.282596 6.848658 23 H 5.582425 6.011210 7.192435 7.917054 7.632124 24 H 6.358901 6.379971 7.511372 7.960670 7.394730 25 H 4.773816 4.806171 5.886955 6.428863 6.045319 26 C 6.197482 6.549248 7.874233 8.529362 8.034029 27 C 5.991879 6.687965 8.017107 8.874367 8.601123 28 C 4.524444 5.371491 6.677676 7.642489 7.535412 29 H 4.410214 5.347892 6.580685 7.597299 7.600159 30 H 4.510059 5.543792 6.813550 7.869848 7.880638 31 H 6.597438 7.360271 8.694870 9.578932 9.317190 32 H 6.582313 7.330959 8.626546 9.505593 9.271541 33 H 6.528518 6.808738 8.134144 8.735268 8.170901 34 O 7.382648 7.651190 8.940895 9.512810 8.932533 35 H 8.083158 8.416633 9.726779 10.323838 9.744300 36 H 4.200299 4.604898 5.935772 6.692199 6.360532 37 H 3.402829 3.013933 4.184261 4.634078 4.124312 38 H 4.637618 3.317478 3.736835 3.274539 2.077174 39 O 5.592115 4.080684 3.578705 2.356472 1.360453 40 H 5.964455 4.464323 4.222443 3.135239 1.896554 41 H 4.566305 3.338788 2.118528 1.103615 2.116927 42 H 2.625785 2.122113 1.103579 2.104997 3.317611 43 H 1.116002 2.132418 2.815503 4.062840 4.682556 44 H 1.116134 2.169588 2.662696 3.961836 4.704642 6 7 8 9 10 6 C 0.000000 7 C 1.347160 0.000000 8 C 2.499451 1.526218 0.000000 9 C 3.782782 2.538661 1.546344 0.000000 10 C 4.225079 2.886793 2.501880 1.531735 0.000000 11 H 5.300773 3.955383 3.489154 2.198128 1.115602 12 H 4.367624 3.136704 2.701130 2.181709 1.115810 13 H 3.994167 2.832144 2.190781 1.114559 2.147898 14 C 4.993320 3.874341 2.509384 1.531847 2.550398 15 C 5.300985 4.445356 3.012834 2.551770 3.922942 16 C 4.494474 3.969169 2.582911 2.975902 4.391991 17 C 2.993281 2.601764 1.546584 2.539865 3.879686 18 H 2.810462 2.898237 2.208832 3.514370 4.698396 19 H 3.117943 2.828102 2.180900 2.871219 4.253978 20 H 5.114248 4.793481 3.545520 3.987550 5.454264 21 H 4.780923 4.290576 2.877080 3.400215 4.596259 22 C 5.676996 4.878834 3.727518 3.122362 4.521394 23 H 6.510903 5.584671 4.482043 3.536974 4.715251 24 H 6.225948 5.613380 4.480723 4.128338 5.580871 25 H 4.975499 4.231456 3.358118 2.865078 4.250706 26 C 6.724547 5.846901 4.355422 3.773984 4.888375 27 C 7.359939 6.278909 4.887529 3.855657 4.603616 28 C 6.384075 5.175465 3.952995 2.649238 3.151687 29 H 6.538090 5.308920 4.273830 2.818161 3.283162 30 H 6.790113 5.521207 4.410332 3.101291 3.072615 31 H 8.069318 6.977297 5.570858 4.592658 5.122320 32 H 8.062563 6.982405 5.656285 4.531716 5.300424 33 H 6.838379 6.028416 4.502870 4.159170 5.155258 34 O 7.628462 6.874343 5.421391 4.935376 6.162937 35 H 8.425249 7.654179 6.167394 5.656893 6.781311 36 H 5.118133 4.066991 2.670998 2.136700 2.786798 37 H 2.896078 2.105999 1.116666 2.166512 2.729971 38 H 1.099706 2.126151 2.707438 4.174692 4.875882 39 O 2.355400 3.609346 4.850503 6.107109 6.405784 40 H 2.361405 3.707359 4.710223 6.090798 6.577479 41 H 3.303132 3.810898 5.336853 6.094388 5.848049 42 H 3.741275 3.330303 4.632170 4.798289 4.112016 43 H 4.269180 3.127762 3.563640 2.836405 2.173404 44 H 4.408050 3.323268 3.884951 3.446877 2.165358 11 12 13 14 15 11 H 0.000000 12 H 1.796668 0.000000 13 H 2.553485 3.082097 0.000000 14 C 2.772130 2.858316 2.166676 0.000000 15 C 4.210088 4.285766 2.773685 1.542194 0.000000 16 C 5.002422 4.566363 3.354435 2.481098 1.536489 17 C 4.722254 4.137324 2.824056 2.908886 2.547686 18 H 5.633492 4.785611 3.871355 3.882670 3.477435 19 H 5.020369 4.749972 2.706313 3.413730 2.881336 20 H 6.035134 5.676231 4.181435 3.464678 2.184372 21 H 5.233431 4.498461 4.054479 2.746652 2.181324 22 C 4.690434 5.182721 2.739072 2.603278 1.545381 23 H 4.620084 5.456962 3.047314 2.912206 2.226465 24 H 5.796555 6.192062 3.758767 3.558260 2.201604 25 H 4.535766 5.040029 2.190951 2.930136 2.234697 26 C 4.944532 5.084467 4.098734 2.346929 1.543743 27 C 4.312895 4.865880 4.121022 2.420869 2.443279 28 C 2.778556 3.543026 2.944320 1.533486 2.420874 29 H 2.750513 3.963963 2.690915 2.182473 2.864719 30 H 2.479661 3.251655 3.569634 2.213081 3.398742 31 H 4.767044 5.183961 5.020092 3.127856 3.340005 32 H 4.890068 5.718749 4.547527 3.249951 3.049916 33 H 5.305429 5.109640 4.720776 2.729263 2.201629 34 O 6.200751 6.442618 5.056469 3.631913 2.453850 35 H 6.750461 6.970878 5.859140 4.251144 3.252315 36 H 3.112203 2.635144 3.065930 1.117977 2.174928 37 H 3.723397 2.453081 3.096722 2.732589 3.390561 38 H 5.954163 4.941958 4.442310 5.137161 5.178594 39 O 7.457707 6.505717 6.192622 7.344327 7.548514 40 H 7.656162 6.638541 6.226112 7.187228 7.232999 41 H 6.720445 6.063718 6.061534 7.571560 8.179027 42 H 4.753650 4.467052 4.745049 6.300225 7.232533 43 H 2.426683 3.096824 2.525670 4.189291 5.216150 44 H 2.556680 2.441649 3.695297 4.699916 5.984357 16 17 18 19 20 16 C 0.000000 17 C 1.542838 0.000000 18 H 2.140093 1.114688 0.000000 19 H 2.195195 1.114226 1.785234 0.000000 20 H 1.115591 2.199764 2.491572 2.508296 0.000000 21 H 1.115579 2.170929 2.415460 3.098836 1.786774 22 C 2.527138 3.111107 4.095170 2.849038 2.718530 23 H 3.516866 4.117589 5.148961 3.851711 3.755180 24 H 2.776028 3.523978 4.321723 3.166549 2.496550 25 H 2.829940 2.822980 3.822015 2.241750 3.086174 26 C 2.603466 3.941272 4.718388 4.370657 2.958903 27 C 3.827908 4.889644 5.807553 5.252314 4.367693 28 C 3.773657 4.375565 5.384561 4.716425 4.588519 29 H 4.284663 4.692706 5.778319 4.783695 5.016189 30 H 4.597919 5.103276 6.053268 5.553289 5.499722 31 H 4.547947 5.670003 6.504542 6.167952 5.104931 32 H 4.517998 5.559050 6.523996 5.731947 4.892096 33 H 2.728539 4.130300 4.718410 4.789522 3.123514 34 O 3.267328 4.689917 5.375411 4.921791 3.127383 35 H 4.019425 5.496864 6.128407 5.810901 3.883326 36 H 2.661066 3.179853 3.932869 3.964854 3.699791 37 H 2.825842 2.146987 2.461972 3.071821 3.841839 38 H 4.103336 2.669619 2.108534 2.885402 4.558760 39 O 6.597778 5.100822 4.617683 5.035734 7.012741 40 H 6.137527 4.707051 4.056580 4.691000 6.449322 41 H 7.658452 6.157344 6.101232 6.031739 8.312642 42 H 7.146057 5.847849 6.193361 5.789449 7.996061 43 H 5.658182 4.767304 5.564019 4.660924 6.557793 44 H 6.258149 5.370527 5.983666 5.588085 7.281685 21 22 23 24 25 21 H 0.000000 22 C 3.490908 0.000000 23 H 4.369991 1.112215 0.000000 24 H 3.749485 1.113537 1.786199 0.000000 25 H 3.887108 1.110797 1.781577 1.776436 0.000000 26 C 2.758717 2.525218 2.736564 2.858889 3.517449 27 C 3.993669 3.093249 2.766085 3.713125 3.992334 28 C 4.028611 3.044157 2.765879 4.004733 3.568165 29 H 4.767464 2.908708 2.344407 3.919997 3.253541 30 H 4.660114 4.145922 3.849803 5.115522 4.592315 31 H 4.464702 4.178001 3.874833 4.738308 5.078644 32 H 4.857274 3.171176 2.508358 3.662739 4.097607 33 H 2.416780 3.485780 3.826636 3.760940 4.388871 34 O 3.560366 2.788174 2.924386 2.585455 3.880429 35 H 4.114523 3.701988 3.719469 3.505118 4.802668 36 H 2.447761 3.544371 3.923745 4.366647 3.928244 37 H 2.665953 4.444107 5.181193 5.163480 4.280177 38 H 4.328241 5.619925 6.572404 6.003419 5.017592 39 O 6.857948 7.783633 8.645695 8.190089 6.981345 40 H 6.359424 7.516512 8.454569 7.821909 6.785238 41 H 7.988886 8.314705 8.925679 8.975747 7.420258 42 H 7.498695 7.377892 7.744471 8.253481 6.563267 43 H 6.161974 5.214418 5.314187 6.226858 4.538562 44 H 6.466289 6.389028 6.567059 7.425693 5.866744 26 27 28 29 30 26 C 0.000000 27 C 1.544449 0.000000 28 C 2.468095 1.544410 0.000000 29 H 3.153165 2.206718 1.115184 0.000000 30 H 3.311170 2.218276 1.115909 1.801879 0.000000 31 H 2.196257 1.115921 2.211335 3.018264 2.376965 32 H 2.213805 1.115716 2.194089 2.338950 2.893712 33 H 1.117956 2.194113 3.047000 3.949808 3.626524 34 O 1.406461 2.446193 3.636109 4.072941 4.537375 35 H 1.913028 2.668501 4.076023 4.601392 4.833112 36 H 2.579286 2.763547 2.126964 3.051653 2.382592 37 H 4.467870 5.019792 4.169498 4.728173 4.434985 38 H 6.549494 7.395869 6.618989 6.869747 7.114904 39 O 8.983726 9.693590 8.727169 8.820497 9.121740 40 H 8.627755 9.471465 8.635475 8.799680 9.094897 41 H 9.625885 9.946262 8.684707 8.594489 8.880455 42 H 8.565847 8.536974 7.109193 6.920019 7.135087 43 H 6.413424 6.109096 4.635742 4.249782 4.727571 44 H 7.044344 6.718042 5.214158 5.142822 4.980318 31 32 33 34 35 31 H 0.000000 32 H 1.798597 0.000000 33 H 2.348933 3.059643 0.000000 34 O 3.022603 2.536924 2.040930 0.000000 35 H 2.909554 2.718654 2.194058 0.942124 0.000000 36 H 3.108941 3.794897 2.476625 3.962205 4.421902 37 H 5.505085 5.937165 4.342093 5.636500 6.266457 38 H 8.094210 8.118247 6.581260 7.340030 8.120269 39 O 10.414230 10.365542 9.069959 9.784040 10.596481 40 H 10.184548 10.158969 8.662450 9.353596 10.149799 41 H 10.651293 10.556522 9.838716 10.598082 11.416903 42 H 9.186229 9.097133 8.867001 9.664708 10.434969 43 H 6.818374 6.523355 6.915215 7.487593 8.227489 44 H 7.199760 7.337757 7.294681 8.292120 8.937443 36 37 38 39 40 36 H 0.000000 37 H 2.412476 0.000000 38 H 5.188907 2.978810 0.000000 39 O 7.447276 5.137349 2.537304 0.000000 40 H 7.248652 4.947597 2.098530 0.971165 0.000000 41 H 7.776682 5.712796 4.185671 2.604386 3.540056 42 H 6.580878 5.053203 4.840095 4.460177 5.197237 43 H 4.760421 4.222814 5.183788 6.017004 6.428389 44 H 4.872645 4.093258 5.370592 6.034788 6.507442 41 42 43 44 41 H 0.000000 42 H 2.420520 0.000000 43 H 4.833118 2.799883 0.000000 44 H 4.658901 2.475924 1.797452 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.577577 2.403426 0.188244 2 6 0 2.455223 1.172936 0.112435 3 6 0 3.765283 1.321266 0.379220 4 6 0 4.612033 0.285113 0.324326 5 6 0 4.168413 -0.936873 -0.005881 6 6 0 2.856933 -1.069423 -0.266874 7 6 0 1.978192 -0.050192 -0.205047 8 6 0 0.502203 -0.271688 -0.524011 9 6 0 -0.373923 0.875433 0.030694 10 6 0 0.200495 2.210885 -0.451826 11 1 0 -0.461729 3.062764 -0.168405 12 1 0 0.282172 2.211209 -1.564642 13 1 0 -0.332892 0.876449 1.144497 14 6 0 -1.824660 0.661144 -0.412024 15 6 0 -2.412633 -0.655726 0.134328 16 6 0 -1.573195 -1.807011 -0.440724 17 6 0 -0.076335 -1.643305 -0.104627 18 1 0 0.450928 -2.477724 -0.622572 19 1 0 0.094709 -1.791190 0.986416 20 1 0 -1.957240 -2.783154 -0.060991 21 1 0 -1.684471 -1.834562 -1.550398 22 6 0 -2.468142 -0.754879 1.675525 23 1 0 -3.091021 0.042947 2.136525 24 1 0 -2.907077 -1.727913 1.992553 25 1 0 -1.470385 -0.696643 2.160251 26 6 0 -3.844289 -0.534196 -0.430239 27 6 0 -4.220704 0.948885 -0.220235 28 6 0 -2.886515 1.710281 -0.060805 29 1 0 -2.745499 2.058089 0.989328 30 1 0 -2.834408 2.605395 -0.725116 31 1 0 -4.803978 1.326666 -1.093362 32 1 0 -4.852560 1.088240 0.688699 33 1 0 -3.859374 -0.781125 -1.520479 34 8 0 -4.749496 -1.400681 0.208460 35 1 0 -5.563413 -1.356785 -0.263992 36 1 0 -1.810291 0.609867 -1.528732 37 1 0 0.446644 -0.235232 -1.638698 38 1 0 2.519774 -2.076933 -0.550774 39 8 0 5.011811 -2.001804 -0.079585 40 1 0 4.486233 -2.777317 -0.335533 41 1 0 5.682808 0.435939 0.544913 42 1 0 4.161299 2.315643 0.648055 43 1 0 1.452421 2.658740 1.267416 44 1 0 2.083092 3.270038 -0.300831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8239184 0.1898560 0.1629736 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1633.7500188383 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 2.41D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -850.788668716 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16835 -19.13554 -10.22790 -10.22550 -10.18972 Alpha occ. eigenvalues -- -10.18603 -10.18298 -10.18248 -10.18094 -10.17959 Alpha occ. eigenvalues -- -10.17933 -10.17901 -10.17866 -10.17775 -10.17653 Alpha occ. eigenvalues -- -10.17138 -10.16832 -10.16631 -10.16609 -10.16453 Alpha occ. eigenvalues -- -1.05356 -1.02350 -0.87923 -0.85501 -0.80987 Alpha occ. eigenvalues -- -0.78476 -0.75838 -0.74657 -0.72187 -0.70169 Alpha occ. eigenvalues -- -0.67959 -0.66484 -0.62766 -0.61659 -0.60208 Alpha occ. eigenvalues -- -0.57661 -0.56212 -0.54872 -0.53312 -0.52633 Alpha occ. eigenvalues -- -0.50652 -0.49203 -0.47532 -0.45707 -0.45490 Alpha occ. eigenvalues -- -0.44065 -0.43089 -0.42403 -0.41624 -0.41372 Alpha occ. eigenvalues -- -0.41277 -0.40744 -0.40336 -0.38838 -0.37987 Alpha occ. eigenvalues -- -0.37389 -0.36833 -0.36353 -0.35851 -0.35747 Alpha occ. eigenvalues -- -0.34554 -0.33778 -0.33055 -0.32898 -0.32205 Alpha occ. eigenvalues -- -0.31890 -0.31168 -0.30676 -0.30180 -0.28386 Alpha occ. eigenvalues -- -0.27287 -0.25483 -0.24330 -0.21162 Alpha virt. eigenvalues -- 0.01482 0.03192 0.06730 0.07163 0.08399 Alpha virt. eigenvalues -- 0.08809 0.09948 0.10279 0.11045 0.11813 Alpha virt. eigenvalues -- 0.13356 0.13846 0.13875 0.14926 0.15931 Alpha virt. eigenvalues -- 0.16294 0.16678 0.17716 0.17877 0.18110 Alpha virt. eigenvalues -- 0.18736 0.18846 0.20100 0.20783 0.20960 Alpha virt. eigenvalues -- 0.21483 0.22076 0.22890 0.23506 0.24182 Alpha virt. eigenvalues -- 0.24400 0.24658 0.25671 0.26080 0.27358 Alpha virt. eigenvalues -- 0.27605 0.28710 0.29603 0.30087 0.31734 Alpha virt. eigenvalues -- 0.32693 0.33478 0.34545 0.35739 0.35906 Alpha virt. eigenvalues -- 0.40653 0.41994 0.44298 0.49373 0.50410 Alpha virt. eigenvalues -- 0.51717 0.52201 0.52617 0.53533 0.54499 Alpha virt. eigenvalues -- 0.54927 0.55815 0.56756 0.57450 0.58138 Alpha virt. eigenvalues -- 0.58930 0.60095 0.60832 0.62100 0.62774 Alpha virt. eigenvalues -- 0.63182 0.63866 0.64357 0.65216 0.66044 Alpha virt. eigenvalues -- 0.66344 0.66553 0.67607 0.68372 0.68953 Alpha virt. eigenvalues -- 0.70417 0.71431 0.72576 0.73820 0.74574 Alpha virt. eigenvalues -- 0.74826 0.76512 0.76997 0.77719 0.78791 Alpha virt. eigenvalues -- 0.79642 0.80548 0.81324 0.81669 0.83228 Alpha virt. eigenvalues -- 0.83433 0.83734 0.84389 0.85356 0.85840 Alpha virt. eigenvalues -- 0.85875 0.86713 0.87546 0.87665 0.88431 Alpha virt. eigenvalues -- 0.88875 0.89747 0.90737 0.91013 0.91962 Alpha virt. eigenvalues -- 0.92339 0.93302 0.93866 0.94672 0.95471 Alpha virt. eigenvalues -- 0.95568 0.96295 0.97001 0.97550 0.98306 Alpha virt. eigenvalues -- 0.98608 0.99666 1.00212 1.01363 1.03002 Alpha virt. eigenvalues -- 1.03885 1.04549 1.06665 1.07837 1.08315 Alpha virt. eigenvalues -- 1.11947 1.13515 1.17691 1.18515 1.19834 Alpha virt. eigenvalues -- 1.20653 1.22491 1.23918 1.24917 1.26785 Alpha virt. eigenvalues -- 1.27213 1.28391 1.29840 1.34208 1.35113 Alpha virt. eigenvalues -- 1.36892 1.37795 1.39070 1.40792 1.44317 Alpha virt. eigenvalues -- 1.44324 1.48938 1.50830 1.50987 1.53999 Alpha virt. eigenvalues -- 1.54660 1.57432 1.59608 1.60978 1.63751 Alpha virt. eigenvalues -- 1.64270 1.66540 1.68702 1.69691 1.73148 Alpha virt. eigenvalues -- 1.74175 1.74437 1.75227 1.76585 1.78013 Alpha virt. eigenvalues -- 1.78785 1.80333 1.81885 1.82647 1.83673 Alpha virt. eigenvalues -- 1.84910 1.86080 1.86675 1.88302 1.88914 Alpha virt. eigenvalues -- 1.89528 1.90090 1.90926 1.92908 1.93868 Alpha virt. eigenvalues -- 1.94526 1.97095 1.97439 1.97807 1.99245 Alpha virt. eigenvalues -- 1.99470 2.00691 2.01514 2.02747 2.03956 Alpha virt. eigenvalues -- 2.04926 2.06094 2.06461 2.08113 2.09667 Alpha virt. eigenvalues -- 2.10624 2.11983 2.13252 2.15943 2.16642 Alpha virt. eigenvalues -- 2.18611 2.19041 2.21601 2.22306 2.23262 Alpha virt. eigenvalues -- 2.25079 2.25808 2.27713 2.28567 2.29982 Alpha virt. eigenvalues -- 2.31435 2.32614 2.34358 2.36448 2.37200 Alpha virt. eigenvalues -- 2.37880 2.38875 2.41265 2.41932 2.44301 Alpha virt. eigenvalues -- 2.45076 2.46226 2.47374 2.48158 2.51642 Alpha virt. eigenvalues -- 2.53351 2.55862 2.56528 2.57467 2.58767 Alpha virt. eigenvalues -- 2.60766 2.62579 2.64869 2.66832 2.67933 Alpha virt. eigenvalues -- 2.70808 2.73317 2.74919 2.77108 2.77986 Alpha virt. eigenvalues -- 2.78525 2.80492 2.84752 2.89879 2.91141 Alpha virt. eigenvalues -- 2.92222 2.95041 2.97045 3.00048 3.01361 Alpha virt. eigenvalues -- 3.03297 3.06824 3.26480 3.59029 3.90064 Alpha virt. eigenvalues -- 3.98206 4.14551 4.15098 4.18268 4.22154 Alpha virt. eigenvalues -- 4.24572 4.26608 4.28111 4.31987 4.36773 Alpha virt. eigenvalues -- 4.38918 4.45677 4.47870 4.58534 4.62878 Alpha virt. eigenvalues -- 4.68754 4.73759 4.82677 4.87974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225856 0.330027 -0.089719 0.009242 0.000258 0.016402 2 C 0.330027 4.760838 0.493809 -0.020420 -0.048226 -0.042563 3 C -0.089719 0.493809 5.034790 0.522133 -0.005054 -0.092785 4 C 0.009242 -0.020420 0.522133 4.965681 0.563061 -0.074618 5 C 0.000258 -0.048226 -0.005054 0.563061 4.450092 0.474986 6 C 0.016402 -0.042563 -0.092785 -0.074618 0.474986 5.424703 7 C -0.050621 0.599496 0.003967 -0.051365 0.005196 0.401297 8 C -0.037881 -0.050745 0.014068 0.000029 0.006900 -0.076079 9 C -0.036122 -0.013526 0.000112 0.000018 -0.000138 0.005268 10 C 0.336157 -0.025982 0.004347 -0.000287 0.000016 -0.000566 11 H -0.028670 0.003117 -0.000148 0.000003 0.000000 0.000022 12 H -0.035919 -0.002053 -0.000051 0.000001 -0.000004 -0.000218 13 H -0.000086 -0.003729 -0.000411 -0.000003 -0.000004 0.000299 14 C 0.003637 0.000961 0.000004 0.000000 0.000001 -0.000226 15 C -0.000140 0.000000 0.000000 0.000000 0.000000 0.000011 16 C -0.000015 -0.000070 0.000002 0.000000 -0.000003 0.000335 17 C 0.000203 0.003525 -0.000191 0.000018 0.000359 -0.006867 18 H -0.000005 -0.000318 0.000001 0.000001 0.000441 0.002272 19 H -0.000018 0.000431 -0.000015 -0.000014 -0.000246 -0.000051 20 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000002 21 H 0.000000 0.000004 0.000000 0.000000 -0.000001 -0.000038 22 C -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000006 0.000005 0.000000 0.000000 0.000000 0.000002 26 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000129 -0.000007 0.000000 0.000000 0.000000 0.000001 29 H -0.000054 -0.000001 0.000000 0.000000 0.000000 0.000000 30 H -0.000010 -0.000004 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000098 -0.000085 -0.000001 0.000000 0.000000 -0.000002 37 H 0.001426 -0.003534 -0.000476 0.000072 -0.000325 -0.004096 38 H -0.000251 0.006044 0.001223 0.007586 -0.055481 0.321460 39 O 0.000001 0.000778 0.003016 -0.049422 0.280236 -0.057805 40 H -0.000001 -0.000054 -0.000135 0.006052 -0.039065 -0.002427 41 H -0.000236 0.004455 -0.042295 0.336998 -0.037445 0.008424 42 H -0.011085 -0.048275 0.356479 -0.047113 0.005261 0.000988 43 H 0.353918 -0.032126 -0.003216 -0.000228 0.000068 -0.000469 44 H 0.360733 -0.034293 -0.003641 0.000221 0.000024 -0.000215 7 8 9 10 11 12 1 C -0.050621 -0.037881 -0.036122 0.336157 -0.028670 -0.035919 2 C 0.599496 -0.050745 -0.013526 -0.025982 0.003117 -0.002053 3 C 0.003967 0.014068 0.000112 0.004347 -0.000148 -0.000051 4 C -0.051365 0.000029 0.000018 -0.000287 0.000003 0.000001 5 C 0.005196 0.006900 -0.000138 0.000016 0.000000 -0.000004 6 C 0.401297 -0.076079 0.005268 -0.000566 0.000022 -0.000218 7 C 4.745867 0.315119 -0.026555 -0.013756 0.000687 -0.000045 8 C 0.315119 5.178137 0.354197 -0.031687 0.004110 -0.007003 9 C -0.026555 0.354197 4.993954 0.361263 -0.031515 -0.040843 10 C -0.013756 -0.031687 0.361263 5.083029 0.359319 0.367051 11 H 0.000687 0.004110 -0.031515 0.359319 0.607225 -0.035321 12 H -0.000045 -0.007003 -0.040843 0.367051 -0.035321 0.614125 13 H 0.000795 -0.047410 0.370323 -0.052907 -0.002535 0.006090 14 C 0.003404 -0.027309 0.367313 -0.039226 -0.007981 -0.003947 15 C 0.000109 -0.011531 -0.023154 0.004462 0.000038 -0.000023 16 C 0.003020 -0.035958 -0.013658 0.000083 -0.000008 -0.000016 17 C -0.031057 0.356286 -0.040187 0.005271 -0.000159 0.000221 18 H -0.009409 -0.026280 0.004956 -0.000141 0.000003 -0.000004 19 H 0.000287 -0.041623 -0.006222 -0.000010 0.000003 0.000002 20 H -0.000064 0.003903 0.000054 0.000009 0.000000 0.000000 21 H 0.000094 -0.004700 -0.000827 -0.000019 0.000001 -0.000008 22 C -0.000007 -0.001862 -0.007641 0.000193 -0.000009 -0.000001 23 H -0.000001 0.000031 -0.000032 -0.000025 -0.000001 0.000000 24 H 0.000000 0.000037 0.000151 0.000000 0.000000 0.000000 25 H -0.000065 0.000257 0.000098 -0.000083 0.000002 -0.000001 26 C 0.000000 0.000309 0.004241 -0.000177 -0.000009 0.000000 27 C 0.000003 -0.000165 0.004487 0.000192 -0.000021 -0.000019 28 C -0.000096 0.003868 -0.029308 -0.005669 0.004652 -0.000548 29 H 0.000000 0.000061 -0.005408 -0.000623 0.001008 0.000095 30 H 0.000005 -0.000088 -0.000947 0.001197 0.001047 0.000280 31 H 0.000000 0.000004 -0.000083 -0.000006 0.000003 0.000000 32 H 0.000000 0.000002 -0.000138 0.000002 0.000003 0.000000 33 H 0.000000 -0.000004 -0.000128 0.000006 0.000000 -0.000001 34 O 0.000000 -0.000002 -0.000050 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 36 H 0.000307 -0.008285 -0.045836 -0.005837 -0.000090 0.004658 37 H -0.033661 0.349124 -0.042951 -0.007961 0.000005 0.005753 38 H -0.031461 -0.014648 0.000239 0.000007 0.000000 0.000000 39 O 0.006278 -0.000093 0.000000 0.000000 0.000000 0.000000 40 H 0.001425 -0.000031 0.000000 0.000000 0.000000 0.000000 41 H 0.001141 0.000018 0.000000 0.000002 0.000000 0.000000 42 H 0.005376 -0.000231 0.000010 0.000310 -0.000010 -0.000001 43 H -0.002227 0.001384 -0.007085 -0.032786 -0.005568 0.005422 44 H 0.001499 0.000021 0.005111 -0.033391 -0.001266 -0.005078 13 14 15 16 17 18 1 C -0.000086 0.003637 -0.000140 -0.000015 0.000203 -0.000005 2 C -0.003729 0.000961 0.000000 -0.000070 0.003525 -0.000318 3 C -0.000411 0.000004 0.000000 0.000002 -0.000191 0.000001 4 C -0.000003 0.000000 0.000000 0.000000 0.000018 0.000001 5 C -0.000004 0.000001 0.000000 -0.000003 0.000359 0.000441 6 C 0.000299 -0.000226 0.000011 0.000335 -0.006867 0.002272 7 C 0.000795 0.003404 0.000109 0.003020 -0.031057 -0.009409 8 C -0.047410 -0.027309 -0.011531 -0.035958 0.356286 -0.026280 9 C 0.370323 0.367313 -0.023154 -0.013658 -0.040187 0.004956 10 C -0.052907 -0.039226 0.004462 0.000083 0.005271 -0.000141 11 H -0.002535 -0.007981 0.000038 -0.000008 -0.000159 0.000003 12 H 0.006090 -0.003947 -0.000023 -0.000016 0.000221 -0.000004 13 H 0.638127 -0.043394 -0.010213 0.000166 -0.004858 -0.000030 14 C -0.043394 5.054574 0.363018 -0.045805 -0.018138 0.000144 15 C -0.010213 0.363018 4.926205 0.377089 -0.032579 0.004543 16 C 0.000166 -0.045805 0.377089 5.099939 0.348982 -0.035145 17 C -0.004858 -0.018138 -0.032579 0.348982 5.091970 0.356092 18 H -0.000030 0.000144 0.004543 -0.035145 0.356092 0.618278 19 H 0.002841 -0.000446 -0.006549 -0.034246 0.366284 -0.035932 20 H -0.000014 0.005955 -0.033128 0.359961 -0.031599 -0.002145 21 H 0.000055 -0.006743 -0.034063 0.358854 -0.039104 -0.005223 22 C 0.003028 -0.051017 0.359385 -0.063192 -0.004603 0.000075 23 H 0.000227 -0.004468 -0.027789 0.004967 0.000053 0.000001 24 H -0.000062 0.004701 -0.024894 -0.004451 -0.000251 -0.000029 25 H 0.004082 -0.004731 -0.029648 -0.004838 0.001384 -0.000031 26 C 0.000175 -0.061533 0.369708 -0.036466 0.004102 -0.000108 27 C -0.000011 -0.057134 -0.070454 0.007056 -0.000222 0.000003 28 C -0.004197 0.359792 -0.048149 0.006016 0.000357 0.000009 29 H 0.004579 -0.038812 -0.004778 0.000030 -0.000022 0.000000 30 H -0.000156 -0.023922 0.005003 -0.000176 -0.000006 0.000000 31 H 0.000002 0.000897 0.004498 -0.000174 0.000004 0.000000 32 H -0.000011 0.003476 -0.003547 -0.000107 0.000003 0.000000 33 H -0.000011 -0.002517 -0.049853 -0.011250 0.000112 -0.000009 34 O 0.000000 0.002274 -0.045566 0.001856 -0.000004 0.000001 35 H 0.000000 -0.000343 0.007960 -0.000120 0.000004 0.000000 36 H 0.006702 0.362821 -0.046531 -0.007513 -0.001295 -0.000092 37 H 0.006182 -0.006880 -0.001287 -0.001613 -0.048289 -0.005449 38 H -0.000003 -0.000002 -0.000001 -0.000241 0.004461 0.005424 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 40 H 0.000000 0.000000 0.000000 0.000000 -0.000011 -0.000037 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H -0.000001 0.000000 0.000000 0.000000 0.000002 0.000000 43 H 0.004622 0.000014 0.000004 0.000000 0.000043 0.000000 44 H 0.000148 -0.000125 0.000002 0.000000 0.000002 0.000000 19 20 21 22 23 24 1 C -0.000018 0.000000 0.000000 -0.000004 0.000000 0.000000 2 C 0.000431 0.000001 0.000004 -0.000001 0.000000 0.000000 3 C -0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000246 0.000000 -0.000001 0.000000 0.000000 0.000000 6 C -0.000051 -0.000002 -0.000038 0.000000 0.000000 0.000000 7 C 0.000287 -0.000064 0.000094 -0.000007 -0.000001 0.000000 8 C -0.041623 0.003903 -0.004700 -0.001862 0.000031 0.000037 9 C -0.006222 0.000054 -0.000827 -0.007641 -0.000032 0.000151 10 C -0.000010 0.000009 -0.000019 0.000193 -0.000025 0.000000 11 H 0.000003 0.000000 0.000001 -0.000009 -0.000001 0.000000 12 H 0.000002 0.000000 -0.000008 -0.000001 0.000000 0.000000 13 H 0.002841 -0.000014 0.000055 0.003028 0.000227 -0.000062 14 C -0.000446 0.005955 -0.006743 -0.051017 -0.004468 0.004701 15 C -0.006549 -0.033128 -0.034063 0.359385 -0.027789 -0.024894 16 C -0.034246 0.359961 0.358854 -0.063192 0.004967 -0.004451 17 C 0.366284 -0.031599 -0.039104 -0.004603 0.000053 -0.000251 18 H -0.035932 -0.002145 -0.005223 0.000075 0.000001 -0.000029 19 H 0.604011 -0.004036 0.005465 0.002399 -0.000096 0.000361 20 H -0.004036 0.602665 -0.034541 -0.006047 -0.000010 0.005090 21 H 0.005465 -0.034541 0.627162 0.006123 -0.000163 0.000039 22 C 0.002399 -0.006047 0.006123 5.187724 0.364978 0.366408 23 H -0.000096 -0.000010 -0.000163 0.364978 0.575748 -0.026907 24 H 0.000361 0.005090 0.000039 0.366408 -0.026907 0.550298 25 H 0.002703 -0.000294 -0.000038 0.363025 -0.031590 -0.032671 26 C 0.000000 -0.003829 -0.007357 -0.052423 -0.006135 -0.006724 27 C 0.000002 0.000016 0.000088 -0.009362 0.003778 0.000350 28 C -0.000013 -0.000271 0.000051 -0.003921 0.001865 -0.000229 29 H -0.000006 0.000006 -0.000007 0.002062 0.001666 -0.000024 30 H 0.000000 0.000004 -0.000001 0.000123 -0.000023 0.000001 31 H 0.000000 0.000000 -0.000016 0.000153 -0.000040 -0.000010 32 H 0.000000 0.000002 0.000000 0.001534 0.000796 0.000097 33 H 0.000001 -0.000003 0.007054 0.007231 -0.000007 0.000078 34 O 0.000000 0.002292 -0.000129 0.000903 0.000216 0.005904 35 H 0.000000 -0.000126 -0.000017 -0.000005 -0.000081 -0.000210 36 H 0.000107 0.000046 0.005332 0.006241 -0.000056 -0.000111 37 H 0.006328 -0.000061 0.004661 0.000062 0.000001 0.000003 38 H 0.000317 0.000014 0.000001 0.000000 0.000000 0.000000 39 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000010 0.000000 0.000000 -0.000004 0.000000 0.000000 44 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000006 0.000002 -0.000001 0.000129 -0.000054 -0.000010 2 C 0.000005 0.000000 0.000000 -0.000007 -0.000001 -0.000004 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 7 C -0.000065 0.000000 0.000003 -0.000096 0.000000 0.000005 8 C 0.000257 0.000309 -0.000165 0.003868 0.000061 -0.000088 9 C 0.000098 0.004241 0.004487 -0.029308 -0.005408 -0.000947 10 C -0.000083 -0.000177 0.000192 -0.005669 -0.000623 0.001197 11 H 0.000002 -0.000009 -0.000021 0.004652 0.001008 0.001047 12 H -0.000001 0.000000 -0.000019 -0.000548 0.000095 0.000280 13 H 0.004082 0.000175 -0.000011 -0.004197 0.004579 -0.000156 14 C -0.004731 -0.061533 -0.057134 0.359792 -0.038812 -0.023922 15 C -0.029648 0.369708 -0.070454 -0.048149 -0.004778 0.005003 16 C -0.004838 -0.036466 0.007056 0.006016 0.000030 -0.000176 17 C 0.001384 0.004102 -0.000222 0.000357 -0.000022 -0.000006 18 H -0.000031 -0.000108 0.000003 0.000009 0.000000 0.000000 19 H 0.002703 0.000000 0.000002 -0.000013 -0.000006 0.000000 20 H -0.000294 -0.003829 0.000016 -0.000271 0.000006 0.000004 21 H -0.000038 -0.007357 0.000088 0.000051 -0.000007 -0.000001 22 C 0.363025 -0.052423 -0.009362 -0.003921 0.002062 0.000123 23 H -0.031590 -0.006135 0.003778 0.001865 0.001666 -0.000023 24 H -0.032671 -0.006724 0.000350 -0.000229 -0.000024 0.000001 25 H 0.584794 0.005431 -0.000266 -0.000076 0.000146 -0.000013 26 C 0.005431 4.829261 0.345829 -0.062139 0.001312 0.002648 27 C -0.000266 0.345829 5.238468 0.315465 -0.032918 -0.027612 28 C -0.000076 -0.062139 0.315465 5.107793 0.370533 0.357587 29 H 0.000146 0.001312 -0.032918 0.370533 0.605656 -0.036012 30 H -0.000013 0.002648 -0.027612 0.357587 -0.036012 0.604558 31 H 0.000001 -0.025960 0.350427 -0.025172 0.004338 -0.008975 32 H 0.000019 -0.029307 0.356683 -0.024091 -0.011576 0.003255 33 H -0.000088 0.366983 -0.059536 0.004315 -0.000216 -0.000155 34 O 0.000260 0.241427 -0.054738 0.004257 -0.000006 -0.000059 35 H -0.000002 -0.022751 -0.002384 -0.000075 0.000004 0.000000 36 H -0.000025 -0.003074 -0.002172 -0.050366 0.006204 -0.007560 37 H -0.000017 -0.000064 0.000002 0.000006 0.000008 -0.000002 38 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000006 0.000000 0.000000 -0.000019 0.000017 0.000004 44 H 0.000000 0.000000 0.000000 -0.000003 0.000001 0.000002 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000098 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000085 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000307 8 C 0.000004 0.000002 -0.000004 -0.000002 0.000000 -0.008285 9 C -0.000083 -0.000138 -0.000128 -0.000050 0.000004 -0.045836 10 C -0.000006 0.000002 0.000006 0.000000 0.000000 -0.005837 11 H 0.000003 0.000003 0.000000 0.000000 0.000000 -0.000090 12 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.004658 13 H 0.000002 -0.000011 -0.000011 0.000000 0.000000 0.006702 14 C 0.000897 0.003476 -0.002517 0.002274 -0.000343 0.362821 15 C 0.004498 -0.003547 -0.049853 -0.045566 0.007960 -0.046531 16 C -0.000174 -0.000107 -0.011250 0.001856 -0.000120 -0.007513 17 C 0.000004 0.000003 0.000112 -0.000004 0.000004 -0.001295 18 H 0.000000 0.000000 -0.000009 0.000001 0.000000 -0.000092 19 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000107 20 H 0.000000 0.000002 -0.000003 0.002292 -0.000126 0.000046 21 H -0.000016 0.000000 0.007054 -0.000129 -0.000017 0.005332 22 C 0.000153 0.001534 0.007231 0.000903 -0.000005 0.006241 23 H -0.000040 0.000796 -0.000007 0.000216 -0.000081 -0.000056 24 H -0.000010 0.000097 0.000078 0.005904 -0.000210 -0.000111 25 H 0.000001 0.000019 -0.000088 0.000260 -0.000002 -0.000025 26 C -0.025960 -0.029307 0.366983 0.241427 -0.022751 -0.003074 27 C 0.350427 0.356683 -0.059536 -0.054738 -0.002384 -0.002172 28 C -0.025172 -0.024091 0.004315 0.004257 -0.000075 -0.050366 29 H 0.004338 -0.011576 -0.000216 -0.000006 0.000004 0.006204 30 H -0.008975 0.003255 -0.000155 -0.000059 0.000000 -0.007560 31 H 0.612460 -0.034191 -0.007449 0.002827 0.000962 0.000752 32 H -0.034191 0.584742 0.005569 0.002453 0.000165 -0.000089 33 H -0.007449 0.005569 0.683810 -0.043380 -0.006653 0.004237 34 O 0.002827 0.002453 -0.043380 8.276063 0.237672 0.000061 35 H 0.000962 0.000165 -0.006653 0.237672 0.393257 -0.000008 36 H 0.000752 -0.000089 0.004237 0.000061 -0.000008 0.666088 37 H 0.000000 0.000000 -0.000010 0.000000 0.000000 0.007553 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 37 38 39 40 41 42 1 C 0.001426 -0.000251 0.000001 -0.000001 -0.000236 -0.011085 2 C -0.003534 0.006044 0.000778 -0.000054 0.004455 -0.048275 3 C -0.000476 0.001223 0.003016 -0.000135 -0.042295 0.356479 4 C 0.000072 0.007586 -0.049422 0.006052 0.336998 -0.047113 5 C -0.000325 -0.055481 0.280236 -0.039065 -0.037445 0.005261 6 C -0.004096 0.321460 -0.057805 -0.002427 0.008424 0.000988 7 C -0.033661 -0.031461 0.006278 0.001425 0.001141 0.005376 8 C 0.349124 -0.014648 -0.000093 -0.000031 0.000018 -0.000231 9 C -0.042951 0.000239 0.000000 0.000000 0.000000 0.000010 10 C -0.007961 0.000007 0.000000 0.000000 0.000002 0.000310 11 H 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000010 12 H 0.005753 0.000000 0.000000 0.000000 0.000000 -0.000001 13 H 0.006182 -0.000003 0.000000 0.000000 0.000000 -0.000001 14 C -0.006880 -0.000002 0.000000 0.000000 0.000000 0.000000 15 C -0.001287 -0.000001 0.000000 0.000000 0.000000 0.000000 16 C -0.001613 -0.000241 0.000000 0.000000 0.000000 0.000000 17 C -0.048289 0.004461 0.000000 -0.000011 0.000000 0.000002 18 H -0.005449 0.005424 -0.000002 -0.000037 0.000000 0.000000 19 H 0.006328 0.000317 0.000001 0.000002 0.000000 0.000000 20 H -0.000061 0.000014 0.000000 0.000000 0.000000 0.000000 21 H 0.004661 0.000001 0.000000 0.000000 0.000000 0.000000 22 C 0.000062 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000017 -0.000001 0.000000 0.000000 0.000000 0.000000 26 C -0.000064 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.007553 -0.000001 0.000000 0.000000 0.000000 0.000000 37 H 0.644833 0.001023 0.000001 0.000001 0.000000 0.000004 38 H 0.001023 0.654165 -0.007898 0.011735 -0.000314 0.000030 39 O 0.000001 -0.007898 8.240090 0.245827 -0.001937 -0.000073 40 H 0.000001 0.011735 0.245827 0.372958 -0.000361 0.000008 41 H 0.000000 -0.000314 -0.001937 -0.000361 0.615630 -0.008325 42 H 0.000004 0.000030 -0.000073 0.000008 -0.008325 0.623686 43 H -0.000052 0.000004 0.000000 0.000000 0.000002 0.001798 44 H 0.000101 0.000004 0.000000 0.000000 -0.000011 0.004590 43 44 1 C 0.353918 0.360733 2 C -0.032126 -0.034293 3 C -0.003216 -0.003641 4 C -0.000228 0.000221 5 C 0.000068 0.000024 6 C -0.000469 -0.000215 7 C -0.002227 0.001499 8 C 0.001384 0.000021 9 C -0.007085 0.005111 10 C -0.032786 -0.033391 11 H -0.005568 -0.001266 12 H 0.005422 -0.005078 13 H 0.004622 0.000148 14 C 0.000014 -0.000125 15 C 0.000004 0.000002 16 C 0.000000 0.000000 17 C 0.000043 0.000002 18 H 0.000000 0.000000 19 H -0.000010 0.000001 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 C -0.000004 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H -0.000006 0.000000 26 C 0.000000 0.000000 27 C 0.000000 0.000000 28 C -0.000019 -0.000003 29 H 0.000017 0.000001 30 H 0.000004 0.000002 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 0.000000 34 O 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000004 0.000007 37 H -0.000052 0.000101 38 H 0.000004 0.000004 39 O 0.000000 0.000000 40 H 0.000000 0.000000 41 H 0.000002 -0.000011 42 H 0.001798 0.004590 43 H 0.609668 -0.034856 44 H -0.034856 0.603520 Mulliken charges: 1 1 C -0.347257 2 C 0.122518 3 C -0.195813 4 C -0.167646 5 C 0.399091 6 C -0.297444 7 C 0.155019 8 C -0.164250 9 C -0.099445 10 C -0.271774 11 H 0.132066 12 H 0.127405 13 H 0.121604 14 C -0.088288 15 C 0.081846 16 C -0.273292 17 C -0.280294 18 H 0.128149 19 H 0.137991 20 H 0.136152 21 H 0.118013 22 C -0.471544 23 H 0.143097 24 H 0.163055 25 H 0.142271 26 C 0.146628 27 C -0.305832 28 C -0.282346 29 H 0.132737 30 H 0.130009 31 H 0.124749 32 H 0.144257 33 H 0.101879 34 O -0.634530 35 H 0.392749 36 H 0.107810 37 H 0.129579 38 H 0.096568 39 O -0.658997 40 H 0.404114 41 H 0.124254 42 H 0.116572 43 H 0.141683 44 H 0.136889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068685 2 C 0.122518 3 C -0.079242 4 C -0.043392 5 C 0.399091 6 C -0.200876 7 C 0.155019 8 C -0.034670 9 C 0.022160 10 C -0.012303 14 C 0.019522 15 C 0.081846 16 C -0.019127 17 C -0.014154 22 C -0.023122 26 C 0.248506 27 C -0.036826 28 C -0.019600 34 O -0.241781 39 O -0.254883 Electronic spatial extent (au): = 6577.2456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1079 Y= 0.1617 Z= -1.4074 Tot= 2.5397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.5242 YY= -115.2605 ZZ= -120.5420 XY= -2.0749 XZ= 4.9732 YZ= 3.6691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4153 YY= 4.8484 ZZ= -0.4331 XY= -2.0749 XZ= 4.9732 YZ= 3.6691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -132.6455 YYY= -32.1014 ZZZ= -1.4555 XYY= 28.4149 XXY= 12.7715 XXZ= -30.8651 XZZ= -9.2075 YZZ= -4.6937 YYZ= -5.4618 XYZ= 0.9717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6561.1965 YYYY= -1509.2475 ZZZZ= -417.1321 XXXY= 173.8476 XXXZ= 170.6246 YYYX= -95.0574 YYYZ= 16.0844 ZZZX= -4.7467 ZZZY= 1.3960 XXYY= -1330.7252 XXZZ= -1190.0193 YYZZ= -329.9237 XXYZ= 80.5767 YYXZ= -11.1868 ZZXY= -8.9628 N-N= 1.633750018838D+03 E-N=-5.243629042478D+03 KE= 8.434209587594D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.006986015 -0.001189796 -0.011656561 2 6 0.000704740 -0.002843065 -0.061937965 3 6 0.051794645 -0.000061623 -0.027676963 4 6 0.074342332 0.000650760 0.035997529 5 6 -0.006760187 -0.001270168 0.037791322 6 6 -0.056921881 -0.000938690 0.039462502 7 6 -0.048028691 0.004812607 -0.018624634 8 6 -0.006266725 -0.006701752 0.000715258 9 6 -0.000912641 -0.003499033 -0.008155967 10 6 0.002681330 0.000626187 -0.008019243 11 1 -0.001017014 -0.003326897 0.011264353 12 1 0.001568405 0.009814715 -0.001038745 13 1 -0.002251549 -0.008476137 0.001915750 14 6 0.006640054 -0.003166226 -0.000391947 15 6 -0.007116221 -0.007669807 0.004947578 16 6 -0.010024534 0.000079702 0.004097189 17 6 -0.000787162 0.005314553 0.015605869 18 1 0.005222207 0.004835000 -0.008855631 19 1 -0.003348577 -0.009670214 -0.000502880 20 1 0.008402854 -0.006520293 -0.003220935 21 1 0.002643395 0.008861653 -0.001435145 22 6 0.002563959 0.014876283 -0.001227799 23 1 -0.001269618 -0.004680352 0.009820948 24 1 0.006296276 -0.008482320 -0.006791388 25 1 -0.008139262 -0.005473985 -0.004861014 26 6 -0.006370327 -0.003941074 -0.001097844 27 6 -0.002892559 -0.003802485 -0.019279045 28 6 0.014573862 -0.002036939 -0.012369041 29 1 -0.005255526 -0.010084060 0.000257972 30 1 -0.002118055 0.010844557 0.007103250 31 1 0.004859404 0.009826159 0.004263805 32 1 -0.002356005 -0.010859440 0.008755373 33 1 0.010262189 0.005369568 -0.000298197 34 8 0.011352893 0.019403477 0.021019920 35 1 -0.022430507 -0.007942768 -0.014377023 36 1 -0.000595709 0.009377303 0.003177010 37 1 -0.001133872 0.007443293 -0.004534122 38 1 0.001712060 0.000989539 -0.005811288 39 8 0.005129600 -0.000267980 0.010240594 40 1 0.002216997 0.000121941 0.000876860 41 1 -0.009242994 0.000119135 -0.002959928 42 1 -0.008335402 -0.000352440 0.004136885 43 1 -0.001865417 -0.009875607 -0.001359707 44 1 -0.004512779 0.009766720 0.005033045 ------------------------------------------------------------------- Cartesian Forces: Max 0.074342332 RMS 0.014962101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062282208 RMS 0.009442337 Search for a local minimum. Step number 1 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00283 0.00446 0.00496 0.00563 Eigenvalues --- 0.00622 0.01244 0.01347 0.01606 0.01616 Eigenvalues --- 0.01701 0.02027 0.02215 0.02329 0.02445 Eigenvalues --- 0.02728 0.02809 0.02826 0.02849 0.02863 Eigenvalues --- 0.02879 0.03116 0.03304 0.03500 0.03634 Eigenvalues --- 0.03907 0.03990 0.04314 0.04471 0.04579 Eigenvalues --- 0.04635 0.04795 0.04882 0.04977 0.05029 Eigenvalues --- 0.05090 0.05174 0.05328 0.05382 0.05484 Eigenvalues --- 0.05567 0.05632 0.05767 0.05941 0.06162 Eigenvalues --- 0.06845 0.06942 0.07191 0.07202 0.07628 Eigenvalues --- 0.07866 0.08129 0.08363 0.08448 0.09488 Eigenvalues --- 0.09950 0.11083 0.11483 0.11817 0.13325 Eigenvalues --- 0.13644 0.15241 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16131 0.18264 0.18559 0.19291 0.21003 Eigenvalues --- 0.21870 0.22454 0.23518 0.24605 0.24791 Eigenvalues --- 0.25000 0.25866 0.26581 0.26973 0.27527 Eigenvalues --- 0.27839 0.28048 0.28148 0.28245 0.28424 Eigenvalues --- 0.28632 0.28843 0.29582 0.30416 0.31770 Eigenvalues --- 0.31772 0.31904 0.31959 0.31973 0.31981 Eigenvalues --- 0.31982 0.31993 0.32002 0.32014 0.32015 Eigenvalues --- 0.32016 0.32057 0.32109 0.32122 0.32157 Eigenvalues --- 0.32228 0.32367 0.32516 0.33285 0.33289 Eigenvalues --- 0.33715 0.44566 0.47656 0.49684 0.52856 Eigenvalues --- 0.53140 0.54579 0.56190 0.56265 0.57049 Eigenvalues --- 0.59503 RFO step: Lambda=-5.04204415D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.03678868 RMS(Int)= 0.00029462 Iteration 2 RMS(Cart)= 0.00041278 RMS(Int)= 0.00006063 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85975 0.00484 0.00000 0.01736 0.01741 2.87716 R2 2.89265 0.00366 0.00000 0.00561 0.00561 2.89826 R3 2.10894 -0.00912 0.00000 -0.02341 -0.02341 2.08553 R4 2.10919 -0.01113 0.00000 -0.02856 -0.02856 2.08062 R5 2.54197 0.06228 0.00000 0.09684 0.09684 2.63880 R6 2.55246 0.05791 0.00000 0.09643 0.09646 2.64892 R7 2.53083 0.05806 0.00000 0.08824 0.08823 2.61906 R8 2.08546 -0.00925 0.00000 -0.02293 -0.02293 2.06254 R9 2.53469 0.06022 0.00000 0.09215 0.09215 2.62684 R10 2.08553 -0.00960 0.00000 -0.02379 -0.02379 2.06174 R11 2.53932 0.06145 0.00000 0.09498 0.09499 2.63431 R12 2.57088 0.01145 0.00000 0.01878 0.01878 2.58967 R13 2.54576 0.05789 0.00000 0.09073 0.09073 2.63650 R14 2.07814 -0.00479 0.00000 -0.01175 -0.01175 2.06640 R15 2.88413 0.00399 0.00000 0.01434 0.01432 2.89845 R16 2.92217 0.00632 0.00000 0.00954 0.00947 2.93164 R17 2.92262 -0.00012 0.00000 -0.00068 -0.00072 2.92190 R18 2.11019 -0.00683 0.00000 -0.01756 -0.01756 2.09263 R19 2.89456 0.00414 0.00000 0.00706 0.00708 2.90164 R20 2.10621 -0.00882 0.00000 -0.02254 -0.02254 2.08367 R21 2.89477 0.00119 0.00000 0.00324 0.00327 2.89804 R22 2.10818 -0.01172 0.00000 -0.03004 -0.03004 2.07814 R23 2.10858 -0.00999 0.00000 -0.02561 -0.02561 2.08297 R24 2.91432 0.00686 0.00000 0.01720 0.01728 2.93160 R25 2.89787 0.00533 0.00000 0.01468 0.01470 2.91257 R26 2.11267 -0.00854 0.00000 -0.02203 -0.02203 2.09064 R27 2.90354 0.00029 0.00000 0.00301 0.00299 2.90654 R28 2.92035 -0.00374 0.00000 -0.01073 -0.01073 2.90962 R29 2.91725 -0.00094 0.00000 -0.00245 -0.00247 2.91478 R30 2.91554 0.00016 0.00000 0.00071 0.00068 2.91622 R31 2.10816 -0.01083 0.00000 -0.02776 -0.02776 2.08040 R32 2.10814 -0.00925 0.00000 -0.02370 -0.02370 2.08444 R33 2.10645 -0.01073 0.00000 -0.02743 -0.02743 2.07902 R34 2.10558 -0.01019 0.00000 -0.02602 -0.02602 2.07957 R35 2.10178 -0.01091 0.00000 -0.02769 -0.02769 2.07409 R36 2.10428 -0.01203 0.00000 -0.03066 -0.03066 2.07362 R37 2.09910 -0.01055 0.00000 -0.02668 -0.02668 2.07243 R38 2.91859 0.00780 0.00000 0.02349 0.02345 2.94204 R39 2.11263 -0.00876 0.00000 -0.02261 -0.02261 2.09002 R40 2.65783 0.01651 0.00000 0.03162 0.03162 2.68944 R41 2.91851 0.00728 0.00000 0.02207 0.02206 2.94058 R42 2.10878 -0.01151 0.00000 -0.02952 -0.02952 2.07926 R43 2.10840 -0.01309 0.00000 -0.03356 -0.03356 2.07484 R44 2.10739 -0.01111 0.00000 -0.02843 -0.02843 2.07896 R45 2.10876 -0.01287 0.00000 -0.03302 -0.03302 2.07575 R46 1.78036 0.02775 0.00000 0.04083 0.04083 1.82119 R47 1.83524 -0.00178 0.00000 -0.00290 -0.00290 1.83233 A1 1.98069 0.00009 0.00000 -0.00245 -0.00246 1.97823 A2 1.87497 0.00248 0.00000 0.01709 0.01714 1.89211 A3 1.92486 -0.00177 0.00000 -0.00788 -0.00793 1.91693 A4 1.90947 -0.00261 0.00000 -0.01136 -0.01134 1.89812 A5 1.89852 0.00346 0.00000 0.01909 0.01913 1.91765 A6 1.87223 -0.00185 0.00000 -0.01576 -0.01568 1.85655 A7 2.05468 0.00800 0.00000 0.01873 0.01870 2.07339 A8 2.14512 -0.00641 0.00000 -0.01096 -0.01091 2.13420 A9 2.08338 -0.00159 0.00000 -0.00777 -0.00780 2.07559 A10 2.12036 0.00263 0.00000 0.01144 0.01143 2.13179 A11 2.09112 -0.00234 0.00000 -0.01036 -0.01035 2.08076 A12 2.07170 -0.00029 0.00000 -0.00108 -0.00108 2.07063 A13 2.10115 -0.00585 0.00000 -0.01882 -0.01883 2.08232 A14 2.09383 0.00441 0.00000 0.01610 0.01610 2.10993 A15 2.08818 0.00145 0.00000 0.00273 0.00273 2.09091 A16 2.04933 0.00718 0.00000 0.02438 0.02438 2.07371 A17 2.11934 -0.01381 0.00000 -0.04451 -0.04451 2.07483 A18 2.11451 0.00664 0.00000 0.02014 0.02014 2.13464 A19 2.15686 -0.00649 0.00000 -0.02030 -0.02028 2.13657 A20 2.02611 0.00714 0.00000 0.02772 0.02772 2.05382 A21 2.10019 -0.00065 0.00000 -0.00742 -0.00742 2.09277 A22 2.05503 0.00412 0.00000 0.01112 0.01114 2.06617 A23 2.12010 -0.00466 0.00000 -0.00680 -0.00684 2.11326 A24 2.10765 0.00051 0.00000 -0.00442 -0.00441 2.10324 A25 1.94476 0.00178 0.00000 0.00523 0.00522 1.94997 A26 2.01950 -0.00537 0.00000 -0.02060 -0.02062 1.99889 A27 1.82554 0.00211 0.00000 0.01755 0.01760 1.84314 A28 1.92697 0.00446 0.00000 0.01900 0.01909 1.94606 A29 1.88144 -0.00309 0.00000 -0.02014 -0.02012 1.86132 A30 1.85566 -0.00017 0.00000 -0.00260 -0.00247 1.85319 A31 1.89789 0.00303 0.00000 0.00588 0.00582 1.90371 A32 1.91590 0.00025 0.00000 -0.00862 -0.00869 1.90721 A33 1.90618 -0.00367 0.00000 -0.00676 -0.00685 1.89933 A34 1.87570 -0.00263 0.00000 -0.00818 -0.00812 1.86758 A35 1.96717 0.00307 0.00000 0.02038 0.02034 1.98751 A36 1.90054 -0.00003 0.00000 -0.00328 -0.00331 1.89724 A37 1.89158 0.00836 0.00000 0.02379 0.02382 1.91540 A38 1.90894 -0.00375 0.00000 -0.00223 -0.00223 1.90671 A39 1.92958 -0.00054 0.00000 -0.00403 -0.00403 1.92555 A40 1.94241 -0.00175 0.00000 -0.00322 -0.00337 1.93904 A41 1.91971 -0.00356 0.00000 -0.01151 -0.01149 1.90822 A42 1.87193 0.00105 0.00000 -0.00333 -0.00338 1.86854 A43 1.95858 0.00137 0.00000 0.00794 0.00790 1.96647 A44 2.08735 -0.00057 0.00000 0.00528 0.00521 2.09256 A45 1.85764 -0.00019 0.00000 -0.00462 -0.00466 1.85298 A46 1.81219 0.00045 0.00000 0.00304 0.00298 1.81517 A47 1.89611 -0.00255 0.00000 -0.02342 -0.02339 1.87272 A48 1.84320 0.00117 0.00000 0.00844 0.00844 1.85165 A49 1.87437 -0.00036 0.00000 0.00530 0.00523 1.87960 A50 2.00622 -0.00115 0.00000 -0.00976 -0.00970 1.99651 A51 1.72824 0.00228 0.00000 0.01373 0.01368 1.74192 A52 1.92282 0.00126 0.00000 0.00204 0.00205 1.92488 A53 2.01394 -0.00015 0.00000 0.00246 0.00240 2.01634 A54 1.91395 -0.00189 0.00000 -0.01293 -0.01293 1.90102 A55 1.94875 0.00259 0.00000 0.00687 0.00679 1.95554 A56 1.91789 0.00178 0.00000 0.01261 0.01270 1.93058 A57 1.91377 -0.00270 0.00000 -0.01176 -0.01174 1.90203 A58 1.93124 -0.00279 0.00000 -0.01242 -0.01247 1.91877 A59 1.89240 0.00054 0.00000 0.00407 0.00413 1.89653 A60 1.85734 0.00042 0.00000 0.00002 0.00004 1.85738 A61 1.98009 -0.00224 0.00000 -0.00776 -0.00777 1.97232 A62 1.94007 -0.00105 0.00000 -0.00942 -0.00936 1.93071 A63 1.90267 0.00092 0.00000 0.00403 0.00403 1.90670 A64 1.85279 0.00237 0.00000 0.01679 0.01678 1.86956 A65 1.92641 0.00115 0.00000 0.00341 0.00340 1.92981 A66 1.85774 -0.00108 0.00000 -0.00696 -0.00702 1.85072 A67 1.96867 -0.00008 0.00000 -0.00126 -0.00128 1.96739 A68 1.93281 -0.00343 0.00000 -0.01588 -0.01594 1.91687 A69 1.98184 -0.00283 0.00000 -0.01146 -0.01149 1.97035 A70 1.86300 0.00124 0.00000 0.00316 0.00311 1.86610 A71 1.85935 0.00185 0.00000 0.00904 0.00904 1.86838 A72 1.85005 0.00386 0.00000 0.01913 0.01908 1.86913 A73 1.82543 -0.00008 0.00000 -0.00162 -0.00170 1.82373 A74 1.93026 -0.00317 0.00000 -0.02959 -0.02967 1.90059 A75 1.96308 -0.00253 0.00000 -0.01255 -0.01259 1.95049 A76 1.91922 -0.00105 0.00000 -0.00806 -0.00852 1.91070 A77 1.95302 0.00441 0.00000 0.02985 0.02983 1.98285 A78 1.87350 0.00224 0.00000 0.02031 0.02000 1.89350 A79 1.85136 0.00078 0.00000 0.00585 0.00581 1.85717 A80 1.92419 0.00123 0.00000 0.00882 0.00878 1.93297 A81 1.94845 -0.00381 0.00000 -0.02767 -0.02766 1.92079 A82 1.94487 -0.00014 0.00000 0.00056 0.00049 1.94536 A83 1.92150 0.00250 0.00000 0.01889 0.01898 1.94049 A84 1.87457 -0.00057 0.00000 -0.00646 -0.00655 1.86803 A85 1.81034 -0.00156 0.00000 -0.00465 -0.00466 1.80568 A86 1.91930 0.00092 0.00000 0.00644 0.00644 1.92574 A87 1.96071 0.00084 0.00000 0.00328 0.00329 1.96400 A88 1.93928 0.00022 0.00000 0.00106 0.00111 1.94040 A89 1.95448 0.00126 0.00000 0.00630 0.00627 1.96075 A90 1.88022 -0.00159 0.00000 -0.01166 -0.01166 1.86855 A91 1.87506 0.00270 0.00000 0.01218 0.01218 1.88724 A92 1.87953 0.00292 0.00000 0.01320 0.01320 1.89273 D1 2.89629 0.00152 0.00000 0.00395 0.00395 2.90025 D2 -0.24822 0.00155 0.00000 0.00227 0.00227 -0.24595 D3 -1.27384 0.00001 0.00000 0.00002 0.00004 -1.27380 D4 1.86482 0.00005 0.00000 -0.00167 -0.00163 1.86319 D5 0.76124 -0.00173 0.00000 -0.01327 -0.01325 0.74799 D6 -2.38328 -0.00169 0.00000 -0.01495 -0.01493 -2.39821 D7 0.80812 -0.00029 0.00000 -0.00613 -0.00607 0.80206 D8 2.92864 0.00046 0.00000 0.00325 0.00331 2.93195 D9 -1.29711 -0.00087 0.00000 -0.00458 -0.00455 -1.30165 D10 -1.28543 -0.00166 0.00000 -0.01826 -0.01825 -1.30368 D11 0.83508 -0.00091 0.00000 -0.00889 -0.00887 0.82621 D12 2.89253 -0.00224 0.00000 -0.01672 -0.01673 2.87579 D13 2.95770 0.00005 0.00000 -0.00384 -0.00379 2.95392 D14 -1.20497 0.00080 0.00000 0.00554 0.00559 -1.19938 D15 0.85247 -0.00052 0.00000 -0.00229 -0.00227 0.85021 D16 -3.13257 -0.00013 0.00000 -0.00353 -0.00353 -3.13610 D17 0.00651 -0.00013 0.00000 -0.00333 -0.00333 0.00318 D18 0.01184 -0.00016 0.00000 -0.00190 -0.00190 0.00994 D19 -3.13227 -0.00016 0.00000 -0.00170 -0.00170 -3.13397 D20 3.12027 -0.00009 0.00000 0.00404 0.00404 3.12431 D21 0.00902 0.00080 0.00000 0.00808 0.00807 0.01709 D22 -0.02429 -0.00003 0.00000 0.00238 0.00240 -0.02189 D23 -3.13554 0.00085 0.00000 0.00641 0.00643 -3.12911 D24 0.00380 0.00017 0.00000 0.00093 0.00092 0.00473 D25 3.13815 0.00010 0.00000 0.00108 0.00107 3.13922 D26 -3.13530 0.00017 0.00000 0.00074 0.00074 -3.13456 D27 -0.00096 0.00010 0.00000 0.00089 0.00088 -0.00007 D28 -0.00596 -0.00010 0.00000 -0.00085 -0.00086 -0.00681 D29 3.13134 0.00002 0.00000 0.00107 0.00104 3.13239 D30 -3.14033 -0.00005 0.00000 -0.00106 -0.00106 -3.14138 D31 -0.00303 0.00008 0.00000 0.00087 0.00084 -0.00219 D32 -0.00772 0.00004 0.00000 0.00184 0.00184 -0.00588 D33 3.12523 0.00017 0.00000 0.00343 0.00346 3.12869 D34 3.13815 -0.00003 0.00000 0.00008 0.00004 3.13819 D35 -0.01208 0.00010 0.00000 0.00168 0.00166 -0.01042 D36 -3.13751 -0.00017 0.00000 -0.00241 -0.00239 -3.13990 D37 -0.00037 -0.00004 0.00000 -0.00040 -0.00042 -0.00079 D38 0.02292 0.00005 0.00000 -0.00254 -0.00255 0.02038 D39 3.13440 -0.00092 0.00000 -0.00659 -0.00660 3.12780 D40 -3.10968 -0.00011 0.00000 -0.00436 -0.00436 -3.11404 D41 0.00180 -0.00109 0.00000 -0.00841 -0.00842 -0.00661 D42 -0.34671 -0.00017 0.00000 -0.00364 -0.00364 -0.35035 D43 -2.56685 -0.00342 0.00000 -0.01734 -0.01732 -2.58417 D44 1.68137 -0.00175 0.00000 -0.01492 -0.01483 1.66654 D45 2.82613 0.00069 0.00000 0.00024 0.00021 2.82634 D46 0.60599 -0.00256 0.00000 -0.01345 -0.01346 0.59252 D47 -1.42898 -0.00090 0.00000 -0.01103 -0.01098 -1.43996 D48 0.91044 -0.00102 0.00000 -0.00929 -0.00930 0.90113 D49 -1.13705 0.00026 0.00000 0.00204 0.00204 -1.13501 D50 3.06360 0.00238 0.00000 0.01535 0.01526 3.07886 D51 -3.10327 -0.00313 0.00000 -0.01713 -0.01704 -3.12031 D52 1.13243 -0.00186 0.00000 -0.00580 -0.00570 1.12673 D53 -0.95011 0.00026 0.00000 0.00751 0.00752 -0.94259 D54 -1.08314 -0.00271 0.00000 -0.02149 -0.02146 -1.10460 D55 -3.13063 -0.00143 0.00000 -0.01016 -0.01012 -3.14075 D56 1.07002 0.00069 0.00000 0.00315 0.00310 1.07312 D57 3.13328 0.00170 0.00000 0.00519 0.00505 3.13833 D58 -1.06342 0.00246 0.00000 0.01473 0.01463 -1.04879 D59 0.97904 0.00109 0.00000 0.00318 0.00308 0.98213 D60 0.90427 -0.00025 0.00000 -0.00177 -0.00173 0.90254 D61 2.99075 0.00051 0.00000 0.00777 0.00785 2.99860 D62 -1.24997 -0.00086 0.00000 -0.00378 -0.00369 -1.25367 D63 -1.13194 0.00121 0.00000 0.01378 0.01377 -1.11816 D64 0.95455 0.00197 0.00000 0.02332 0.02335 0.97790 D65 2.99701 0.00060 0.00000 0.01177 0.01181 3.00882 D66 -1.14925 -0.00271 0.00000 0.00412 0.00430 -1.14495 D67 3.03414 -0.00240 0.00000 -0.00651 -0.00640 3.02774 D68 0.96210 -0.00032 0.00000 0.00706 0.00713 0.96923 D69 0.92366 -0.00223 0.00000 -0.00750 -0.00740 0.91626 D70 -1.17613 -0.00192 0.00000 -0.01813 -0.01810 -1.19423 D71 3.03502 0.00016 0.00000 -0.00456 -0.00457 3.03044 D72 3.01773 -0.00216 0.00000 -0.00468 -0.00466 3.01307 D73 0.91793 -0.00186 0.00000 -0.01532 -0.01536 0.90257 D74 -1.15411 0.00022 0.00000 -0.00175 -0.00183 -1.15594 D75 1.07639 -0.00272 0.00000 -0.02300 -0.02300 1.05339 D76 -3.07861 -0.00129 0.00000 -0.00693 -0.00688 -3.08548 D77 -0.99555 -0.00027 0.00000 0.00395 0.00395 -0.99160 D78 -3.09531 0.00058 0.00000 -0.00685 -0.00690 -3.10221 D79 -0.96712 0.00201 0.00000 0.00922 0.00923 -0.95790 D80 1.11593 0.00303 0.00000 0.02009 0.02005 1.13598 D81 -1.01563 -0.00082 0.00000 -0.00654 -0.00655 -1.02218 D82 1.11255 0.00061 0.00000 0.00953 0.00957 1.12213 D83 -3.08758 0.00163 0.00000 0.02041 0.02040 -3.06718 D84 -1.07861 0.00063 0.00000 0.01479 0.01484 -1.06378 D85 1.06766 0.00121 0.00000 0.01485 0.01488 1.08253 D86 3.10476 -0.00011 0.00000 0.00386 0.00380 3.10856 D87 2.92621 0.00009 0.00000 0.00045 0.00047 2.92668 D88 -1.21070 0.00068 0.00000 0.00051 0.00051 -1.21020 D89 0.82640 -0.00065 0.00000 -0.01048 -0.01057 0.81583 D90 0.97052 -0.00041 0.00000 -0.00107 -0.00104 0.96948 D91 3.11679 0.00017 0.00000 -0.00101 -0.00100 3.11579 D92 -1.12929 -0.00116 0.00000 -0.01200 -0.01207 -1.14136 D93 -2.81394 -0.00036 0.00000 -0.00852 -0.00858 -2.82252 D94 -0.73878 -0.00052 0.00000 -0.00675 -0.00678 -0.74556 D95 1.35513 -0.00135 0.00000 -0.01494 -0.01497 1.34016 D96 -0.61494 0.00148 0.00000 0.00871 0.00866 -0.60628 D97 1.46022 0.00132 0.00000 0.01047 0.01047 1.47068 D98 -2.72906 0.00050 0.00000 0.00228 0.00228 -2.72678 D99 1.37888 -0.00069 0.00000 -0.01271 -0.01277 1.36612 D100 -2.82914 -0.00085 0.00000 -0.01094 -0.01096 -2.84011 D101 -0.73523 -0.00168 0.00000 -0.01913 -0.01915 -0.75438 D102 0.98054 -0.00078 0.00000 -0.00841 -0.00840 0.97214 D103 3.13030 -0.00130 0.00000 -0.01059 -0.01054 3.11976 D104 -1.11720 -0.00133 0.00000 -0.01010 -0.01007 -1.12728 D105 -1.21630 0.00007 0.00000 -0.00116 -0.00117 -1.21747 D106 0.93346 -0.00044 0.00000 -0.00333 -0.00331 0.93015 D107 2.96914 -0.00048 0.00000 -0.00284 -0.00284 2.96630 D108 2.88823 0.00168 0.00000 0.01272 0.01274 2.90097 D109 -1.24520 0.00117 0.00000 0.01055 0.01060 -1.23460 D110 0.79048 0.00114 0.00000 0.01104 0.01107 0.80155 D111 1.05043 0.00064 0.00000 0.00108 0.00110 1.05153 D112 3.13709 -0.00022 0.00000 -0.00681 -0.00678 3.13031 D113 -1.06712 0.00039 0.00000 -0.00128 -0.00123 -1.06834 D114 -3.11263 0.00032 0.00000 0.00263 0.00261 -3.11002 D115 -1.02597 -0.00054 0.00000 -0.00526 -0.00527 -1.03124 D116 1.05301 0.00007 0.00000 0.00027 0.00028 1.05329 D117 -0.87777 -0.00034 0.00000 -0.00231 -0.00235 -0.88013 D118 1.20889 -0.00120 0.00000 -0.01020 -0.01023 1.19865 D119 -2.99532 -0.00059 0.00000 -0.00467 -0.00468 -3.00000 D120 -0.72031 0.00212 0.00000 0.01841 0.01837 -0.70194 D121 1.34510 -0.00074 0.00000 -0.00675 -0.00674 1.33836 D122 -2.84357 -0.00179 0.00000 -0.00988 -0.00975 -2.85332 D123 -2.71399 0.00125 0.00000 0.00312 0.00304 -2.71095 D124 -0.64858 -0.00161 0.00000 -0.02205 -0.02207 -0.67066 D125 1.44594 -0.00266 0.00000 -0.02517 -0.02508 1.42085 D126 1.38595 0.00123 0.00000 0.00922 0.00913 1.39507 D127 -2.83183 -0.00163 0.00000 -0.01594 -0.01599 -2.84782 D128 -0.73731 -0.00268 0.00000 -0.01907 -0.01900 -0.75631 D129 -0.93617 0.00101 0.00000 0.00695 0.00696 -0.92921 D130 -3.07181 0.00206 0.00000 0.01185 0.01187 -3.05994 D131 1.20501 0.00147 0.00000 0.00921 0.00918 1.21419 D132 -3.07832 -0.00111 0.00000 -0.00522 -0.00517 -3.08349 D133 1.06922 -0.00006 0.00000 -0.00032 -0.00026 1.06896 D134 -0.93714 -0.00064 0.00000 -0.00296 -0.00295 -0.94009 D135 1.17408 -0.00037 0.00000 -0.00069 -0.00067 1.17341 D136 -0.96157 0.00068 0.00000 0.00421 0.00424 -0.95732 D137 -2.96793 0.00009 0.00000 0.00157 0.00155 -2.96637 D138 0.36138 -0.00171 0.00000 -0.01601 -0.01601 0.34537 D139 2.46926 -0.00072 0.00000 -0.00693 -0.00691 2.46234 D140 -1.73181 -0.00309 0.00000 -0.02707 -0.02701 -1.75883 D141 -1.71152 0.00258 0.00000 0.02363 0.02359 -1.68794 D142 0.39635 0.00356 0.00000 0.03272 0.03269 0.42904 D143 2.47846 0.00119 0.00000 0.01258 0.01259 2.49105 D144 2.49125 -0.00236 0.00000 -0.01561 -0.01559 2.47565 D145 -1.68407 -0.00138 0.00000 -0.00652 -0.00649 -1.69056 D146 0.39805 -0.00375 0.00000 -0.02666 -0.02659 0.37146 D147 -3.00783 0.00137 0.00000 0.00833 0.00838 -2.99945 D148 1.22643 0.00018 0.00000 -0.00136 -0.00104 1.22538 D149 -0.88076 -0.00265 0.00000 -0.02266 -0.02302 -0.90378 D150 0.15289 0.00092 0.00000 0.00639 0.00638 0.15927 D151 -1.90847 0.00061 0.00000 0.00095 0.00093 -1.90755 D152 2.27119 0.00163 0.00000 0.01080 0.01077 2.28196 D153 -1.94156 -0.00098 0.00000 -0.00823 -0.00820 -1.94976 D154 2.28026 -0.00128 0.00000 -0.01367 -0.01366 2.26660 D155 0.17674 -0.00027 0.00000 -0.00382 -0.00381 0.17292 D156 2.26357 -0.00181 0.00000 -0.01284 -0.01284 2.25073 D157 0.20221 -0.00211 0.00000 -0.01828 -0.01829 0.18391 D158 -1.90132 -0.00109 0.00000 -0.00844 -0.00845 -1.90977 Item Value Threshold Converged? Maximum Force 0.062282 0.000450 NO RMS Force 0.009442 0.000300 NO Maximum Displacement 0.207410 0.001800 NO RMS Displacement 0.036728 0.001200 NO Predicted change in Energy=-2.786697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027422 -0.008528 -0.029889 2 6 0 0.033282 -0.007121 1.492627 3 6 0 1.259560 -0.012416 2.160559 4 6 0 1.345761 -0.017974 3.543811 5 6 0 0.178297 -0.024060 4.298309 6 6 0 -1.048976 -0.016065 3.637239 7 6 0 -1.148869 0.004755 2.245801 8 6 0 -2.522539 -0.005389 1.563562 9 6 0 -2.434545 0.466619 0.088375 10 6 0 -1.343851 -0.339037 -0.632042 11 1 0 -1.330984 -0.113675 -1.708329 12 1 0 -1.557613 -1.415505 -0.529594 13 1 0 -2.124240 1.524371 0.062551 14 6 0 -3.822011 0.345331 -0.553566 15 6 0 -4.890028 1.213347 0.162353 16 6 0 -4.993300 0.722509 1.616341 17 6 0 -3.628262 0.750978 2.335591 18 1 0 -3.777696 0.308070 3.331522 19 1 0 -3.304470 1.788231 2.509594 20 1 0 -5.725725 1.323351 2.177165 21 1 0 -5.372246 -0.313387 1.619195 22 6 0 -4.606631 2.726366 0.128518 23 1 0 -4.556419 3.125563 -0.892640 24 1 0 -5.410476 3.267233 0.643680 25 1 0 -3.666881 2.995602 0.625599 26 6 0 -6.112683 0.913464 -0.728876 27 6 0 -5.544337 0.899708 -2.178223 28 6 0 -4.009572 0.679397 -2.046458 29 1 0 -3.453265 1.592100 -2.306839 30 1 0 -3.644322 -0.119725 -2.705669 31 1 0 -6.015562 0.103848 -2.774216 32 1 0 -5.767008 1.851115 -2.678977 33 1 0 -6.502582 -0.090196 -0.476163 34 8 0 -7.153529 1.864286 -0.533803 35 1 0 -7.932252 1.558938 -1.012481 36 1 0 -4.124630 -0.712238 -0.435620 37 1 0 -2.834938 -1.067492 1.538686 38 1 0 -1.955350 -0.033542 4.248714 39 8 0 0.273775 -0.040576 5.665272 40 1 0 -0.622430 -0.044316 6.035386 41 1 0 2.315044 -0.024276 4.044599 42 1 0 2.183085 -0.014398 1.578876 43 1 0 0.337356 0.990947 -0.380539 44 1 0 0.781810 -0.716996 -0.405675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522528 0.000000 3 C 2.513213 1.396395 0.000000 4 C 3.809125 2.435174 1.385946 0.000000 5 C 4.330854 2.809478 2.395672 1.390064 0.000000 6 C 3.821847 2.402233 2.740427 2.396559 1.394014 7 C 2.561758 1.401747 2.409998 2.812209 2.444378 8 C 3.006892 2.556806 3.828934 4.345721 3.843658 9 C 2.510186 2.878633 4.262609 5.144471 4.979081 10 C 1.533693 2.553601 3.831847 4.977432 5.169574 11 H 2.161825 3.481192 4.657195 5.895684 6.194002 12 H 2.177528 2.933236 4.140296 5.193775 5.315840 13 H 2.643477 3.007572 4.267723 5.151592 5.063690 14 C 3.900973 4.378860 5.772073 6.605025 6.299175 15 C 5.070626 5.243868 6.581243 7.199685 6.657719 16 C 5.334055 5.080767 6.319379 6.666869 5.873306 17 C 4.419997 3.833042 4.950173 5.176097 4.352337 18 H 5.087066 4.243163 5.181488 5.138208 4.085935 19 H 4.558379 3.924041 4.918793 5.094764 4.314343 20 H 6.304260 5.950203 7.111875 7.326171 6.416560 21 H 5.654098 5.415676 6.660669 6.994499 6.170079 22 C 5.383232 5.555317 6.785450 7.390981 6.917192 23 H 5.619472 6.047195 7.279736 8.024939 7.699585 24 H 6.383967 6.409104 7.585934 8.052954 7.444683 25 H 4.806489 4.843479 5.972780 6.536373 6.114945 26 C 6.248164 6.599655 7.972206 8.645913 8.107279 27 C 6.040260 6.738496 8.120962 9.003181 8.691798 28 C 4.564769 5.416742 6.778005 7.772838 7.634734 29 H 4.456646 5.399024 6.689008 7.736477 7.708968 30 H 4.544653 5.582396 6.909396 7.997955 7.979804 31 H 6.637893 7.403161 8.791640 9.701617 9.402173 32 H 6.637120 7.382323 8.733071 9.633694 9.356572 33 H 6.545745 6.826460 8.198122 8.818269 8.211826 34 O 7.438240 7.697976 9.031150 9.612895 8.981693 35 H 8.171833 8.495755 9.850216 10.456002 9.823002 36 H 4.230764 4.637194 6.018256 6.800224 6.434194 37 H 3.431463 3.058299 4.273737 4.753972 4.217090 38 H 4.715767 3.398731 3.833600 3.375568 2.134244 39 O 5.700577 4.179704 3.640822 2.377028 1.370393 40 H 6.100094 4.589989 4.307806 3.175282 1.912854 41 H 4.672785 3.423346 2.159582 1.091027 2.151757 42 H 2.689803 2.151545 1.091448 2.135906 3.378549 43 H 1.103614 2.144144 2.883466 4.175562 4.790319 44 H 1.101019 2.160501 2.703745 4.050322 4.792896 6 7 8 9 10 6 C 0.000000 7 C 1.395174 0.000000 8 C 2.543942 1.533794 0.000000 9 C 3.840211 2.553580 1.551357 0.000000 10 C 4.291622 2.904856 2.514220 1.535479 0.000000 11 H 5.353891 3.960093 3.483791 2.186946 1.099704 12 H 4.424889 3.144365 2.702001 2.166399 1.102258 13 H 4.038258 2.833225 2.179872 1.102631 2.136294 14 C 5.038172 3.885633 2.508757 1.533578 2.572119 15 C 5.323529 4.449463 3.008937 2.567581 3.951750 16 C 4.493018 3.961192 2.576292 2.991218 4.415947 17 C 2.989207 2.590811 1.546203 2.560429 3.900450 18 H 2.764858 2.860336 2.190744 3.513857 4.695976 19 H 3.100696 2.810158 2.173353 2.892357 4.270734 20 H 5.079156 4.763509 3.521712 3.991102 5.464064 21 H 4.780331 4.281444 2.866842 3.403219 4.614834 22 C 5.699909 4.883255 3.723611 3.134650 4.541022 23 H 6.533895 5.585755 4.469055 3.540441 4.732014 24 H 6.226084 5.601058 4.460540 4.124072 5.583018 25 H 4.999354 4.232093 3.345928 2.864091 4.254168 26 C 6.750416 5.857808 4.357602 3.794241 4.931521 27 C 7.407193 6.300244 4.894018 3.872446 4.644271 28 C 6.446177 5.202139 3.963892 2.661483 3.184941 29 H 6.610511 5.343822 4.289315 2.835762 3.314191 30 H 6.854127 5.546156 4.415631 3.100652 3.104867 31 H 8.110987 6.992503 5.570409 4.598882 5.158483 32 H 8.101899 6.999264 5.654407 4.547568 5.343317 33 H 6.831353 6.006692 4.473075 4.144595 5.167081 34 O 7.628818 6.873136 5.416704 4.960785 6.214229 35 H 8.454586 7.684151 6.192585 5.712253 6.866883 36 H 5.150970 4.069307 2.657642 2.126185 2.812578 37 H 2.949421 2.119564 1.107373 2.148770 2.732407 38 H 1.093490 2.159523 2.744548 4.217607 4.928391 39 O 2.421402 3.703883 4.964337 6.220452 6.508606 40 H 2.435949 3.826291 4.858924 6.237929 6.712816 41 H 3.388605 3.903231 5.436738 6.200910 5.946222 42 H 3.831852 3.398099 4.705658 4.876011 4.175263 43 H 4.367897 3.174760 3.598779 2.859762 2.158371 44 H 4.493132 3.358388 3.911905 3.462654 2.170835 11 12 13 14 15 11 H 0.000000 12 H 1.770745 0.000000 13 H 2.539383 3.051978 0.000000 14 C 2.783771 2.868556 2.156887 0.000000 15 C 4.234056 4.300539 2.785010 1.551339 0.000000 16 C 5.016492 4.580402 3.359874 2.494530 1.538073 17 C 4.730581 4.146145 2.833184 2.923922 2.555152 18 H 5.618217 4.775740 3.859984 3.885520 3.478568 19 H 5.030186 4.748905 2.729577 3.425312 2.890333 20 H 6.039525 5.674595 4.181232 3.469517 2.184024 21 H 5.238711 4.514795 4.043518 2.749187 2.164680 22 C 4.708472 5.185048 2.758879 2.598114 1.539704 23 H 4.643430 5.453983 3.064588 2.895516 2.209270 24 H 5.796960 6.176500 3.764921 3.534704 2.172784 25 H 4.535553 5.024076 2.204832 2.904897 2.210682 26 C 4.987884 5.119812 4.111842 2.366577 1.542435 27 C 4.358910 4.896137 4.136223 2.431718 2.450467 28 C 2.813917 3.563929 2.952350 1.541267 2.437037 29 H 2.787824 3.974642 2.717517 2.182744 2.881779 30 H 2.519178 3.281570 3.560441 2.208936 3.399179 31 H 4.809231 5.217286 5.020709 3.130698 3.334855 32 H 4.947815 5.745403 4.570831 3.250810 3.041217 33 H 5.316409 5.119767 4.697544 2.716824 2.169621 34 O 6.260501 6.486240 5.075916 3.661506 2.455971 35 H 6.845333 7.050994 5.906767 4.310166 3.279451 36 H 3.127703 2.663267 3.041736 1.106320 2.156684 37 H 3.703343 2.455699 3.066239 2.710702 3.364508 38 H 5.990210 4.990015 4.469852 5.166224 5.183186 39 O 7.546561 6.604603 6.292060 7.456430 7.649791 40 H 7.776373 6.771536 6.355389 7.335083 7.367946 41 H 6.811586 6.152743 6.161352 7.677447 8.277476 42 H 4.812926 4.516810 4.818724 6.382625 7.317296 43 H 2.401370 3.066617 2.557406 4.212730 5.260203 44 H 2.554369 2.444621 3.699741 4.727111 6.018191 16 17 18 19 20 16 C 0.000000 17 C 1.543198 0.000000 18 H 2.142731 1.100171 0.000000 19 H 2.187649 1.100459 1.757948 0.000000 20 H 1.100900 2.179922 2.481562 2.487790 0.000000 21 H 1.103036 2.165081 2.420921 3.079822 1.764990 22 C 2.525584 3.119381 4.098113 2.871454 2.723560 23 H 3.501502 4.113587 5.136946 3.864070 3.746859 24 H 2.756034 3.517156 4.318230 3.178733 2.495924 25 H 2.812100 2.822038 3.815380 2.266832 3.072885 26 C 2.605672 3.948381 4.722870 4.374811 2.960206 27 C 3.838458 4.905913 5.816214 5.270874 4.379701 28 C 3.792846 4.399190 5.395768 4.741760 4.604221 29 H 4.303398 4.721256 5.791813 4.822721 5.034143 30 H 4.605309 5.115925 6.053798 5.563701 5.500616 31 H 4.550248 5.676981 6.506135 6.172991 5.107580 32 H 4.508008 5.561513 6.516475 5.743633 4.884911 33 H 2.704994 4.107949 4.699157 4.761423 3.105120 34 O 3.254745 4.679784 5.362722 4.907474 3.111364 35 H 4.030851 5.512415 6.139655 5.820134 3.885628 36 H 2.650214 3.172853 3.918259 3.949595 3.678828 37 H 2.805113 2.138049 2.448515 3.052585 3.805317 38 H 4.090249 2.659727 2.068547 2.857187 4.510898 39 O 6.687168 5.190301 4.688535 5.109469 7.072566 40 H 6.262626 4.832805 4.170223 4.794035 6.542171 41 H 7.737314 6.232545 6.143323 6.100849 8.364053 42 H 7.214218 5.910176 6.221469 5.850553 8.043433 43 H 5.698726 4.812595 5.583849 4.717142 6.588877 44 H 6.285906 5.396130 5.983853 5.610048 7.292605 21 22 23 24 25 21 H 0.000000 22 C 3.471078 0.000000 23 H 4.336042 1.097562 0.000000 24 H 3.711325 1.097313 1.763452 0.000000 25 H 3.852909 1.096680 1.764431 1.764719 0.000000 26 C 2.750791 2.507973 2.709641 2.813758 3.485950 27 C 3.990188 3.088208 2.753750 3.685951 3.972283 28 C 4.034788 3.045830 2.759359 3.987012 3.552763 29 H 4.767296 2.923658 2.359749 3.916925 3.258011 30 H 4.661295 4.130241 3.827648 5.080249 4.561043 31 H 4.459821 4.157951 3.847101 4.696291 5.043539 32 H 4.828580 3.161418 2.506141 3.629401 4.079289 33 H 2.391233 3.448665 3.781813 3.703927 4.333269 34 O 3.542687 2.769212 2.909392 2.528430 3.844580 35 H 4.121280 3.704662 3.723564 3.467059 4.789645 36 H 2.436779 3.517752 3.888962 4.319083 3.883787 37 H 2.648223 4.418239 5.143594 5.120964 4.246715 38 H 4.320632 5.623380 6.571075 5.985757 5.023148 39 O 6.951454 7.882258 8.738502 8.274581 7.081345 40 H 6.491216 7.644713 8.574494 7.934874 6.911988 41 H 8.066015 8.414947 9.028557 9.060019 7.522809 42 H 7.561352 7.464287 7.835092 8.325015 6.647627 43 H 6.188681 5.264393 5.363569 6.266424 4.589648 44 H 6.491178 6.416962 6.595384 7.437717 5.885385 26 27 28 29 30 26 C 0.000000 27 C 1.556860 0.000000 28 C 2.492767 1.556087 0.000000 29 H 3.165915 2.206476 1.100137 0.000000 30 H 3.326860 2.219798 1.098437 1.768026 0.000000 31 H 2.201892 1.100297 2.210178 2.999784 2.382743 32 H 2.191249 1.097959 2.204901 2.357750 2.896674 33 H 1.105993 2.189783 3.045193 3.934441 3.625082 34 O 1.423192 2.494800 3.684637 4.112140 4.579065 35 H 1.951384 2.737823 4.150919 4.662381 4.906235 36 H 2.584814 2.765972 2.131827 3.043381 2.394763 37 H 4.450802 5.002613 4.157481 4.716336 4.423564 38 H 6.554132 7.420061 6.660128 6.918218 7.157060 39 O 9.087473 9.810962 8.850774 8.950475 9.242857 40 H 8.764443 9.621836 8.792763 8.960145 9.248977 41 H 9.730982 10.067132 8.808910 8.730798 9.004959 42 H 8.660625 8.640859 7.209258 7.031931 7.233747 43 H 6.459903 6.150960 4.665633 4.294278 4.742740 44 H 7.092030 6.765781 5.253515 5.184805 5.023679 31 32 33 34 35 31 H 0.000000 32 H 1.767426 0.000000 33 H 2.357094 3.026904 0.000000 34 O 3.068153 2.554287 2.060838 0.000000 35 H 2.982398 2.747883 2.247496 0.963733 0.000000 36 H 3.116192 3.781645 2.458299 3.977731 4.470906 37 H 5.485393 5.907960 4.297247 5.616116 6.276082 38 H 8.113307 8.128565 6.557819 7.314047 8.120316 39 O 10.526233 10.473588 9.145419 9.860115 10.699987 40 H 10.330388 10.295604 8.773742 9.457920 10.279900 41 H 10.766228 10.679099 9.909196 10.685612 11.536365 42 H 9.283384 9.209421 8.925791 9.755267 10.559857 43 H 6.846620 6.579207 6.925515 7.543180 8.313145 44 H 7.244863 7.392572 7.311649 8.345599 9.026792 36 37 38 39 40 36 H 0.000000 37 H 2.384827 0.000000 38 H 5.206669 3.031003 0.000000 39 O 7.551026 5.267576 2.641152 0.000000 40 H 7.388197 5.114918 2.229122 0.969630 0.000000 41 H 7.874965 5.821530 4.275280 2.606459 3.548576 42 H 6.658262 5.127493 4.924942 4.510520 5.266147 43 H 4.776316 4.240760 5.266504 6.133507 6.569403 44 H 4.906534 4.121195 5.442655 6.129604 6.626587 41 42 43 44 41 H 0.000000 42 H 2.469272 0.000000 43 H 4.952149 2.873454 0.000000 44 H 4.757690 2.528964 1.765005 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.574483 2.449921 0.185127 2 6 0 2.464489 1.216777 0.112086 3 6 0 3.828003 1.354516 0.379996 4 6 0 4.702041 0.280217 0.327227 5 6 0 4.214620 -0.977720 -0.007874 6 6 0 2.853834 -1.122081 -0.273762 7 6 0 1.961484 -0.051538 -0.209248 8 6 0 0.475274 -0.256426 -0.528191 9 6 0 -0.395599 0.902742 0.023735 10 6 0 0.192893 2.240567 -0.447006 11 1 0 -0.462414 3.079865 -0.172234 12 1 0 0.271294 2.238030 -1.546470 13 1 0 -0.349464 0.899989 1.125397 14 6 0 -1.849853 0.678045 -0.408140 15 6 0 -2.433873 -0.655100 0.128794 16 6 0 -1.584168 -1.802036 -0.444101 17 6 0 -0.086498 -1.635365 -0.111438 18 1 0 0.451705 -2.444827 -0.626690 19 1 0 0.090175 -1.789099 0.963813 20 1 0 -1.945018 -2.774030 -0.073974 21 1 0 -1.702016 -1.822683 -1.540629 22 6 0 -2.493541 -0.750417 1.664385 23 1 0 -3.117574 0.032664 2.113840 24 1 0 -2.927174 -1.713800 1.960951 25 1 0 -1.505104 -0.683383 2.134711 26 6 0 -3.870924 -0.553119 -0.422196 27 6 0 -4.260096 0.940870 -0.221313 28 6 0 -2.925737 1.724500 -0.057554 29 1 0 -2.795215 2.075223 0.976979 30 1 0 -2.879034 2.609708 -0.706236 31 1 0 -4.841631 1.310950 -1.078933 32 1 0 -4.894940 1.048236 0.668046 33 1 0 -3.857785 -0.788652 -1.502737 34 8 0 -4.750828 -1.463652 0.227553 35 1 0 -5.594325 -1.449782 -0.238390 36 1 0 -1.836330 0.610226 -1.512296 37 1 0 0.398749 -0.212865 -1.632057 38 1 0 2.492609 -2.117212 -0.547534 39 8 0 5.088473 -2.031632 -0.068109 40 1 0 4.592527 -2.827711 -0.314031 41 1 0 5.764371 0.411534 0.538296 42 1 0 4.223590 2.338555 0.637750 43 1 0 1.441592 2.721463 1.246527 44 1 0 2.079266 3.303743 -0.292811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8047821 0.1864283 0.1595814 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1619.4147580716 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.44D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000400 -0.000258 -0.000895 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -850.814847831 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000218242 0.000524287 0.000795651 2 6 0.001430713 -0.001470161 -0.008755206 3 6 0.004144845 -0.000340174 -0.000992323 4 6 0.011875167 0.000253018 0.004835408 5 6 -0.004562434 -0.000402061 -0.000835272 6 6 -0.007095458 -0.000023191 0.010317827 7 6 -0.004527088 0.001857802 -0.002382389 8 6 0.000785640 -0.002580335 0.002028370 9 6 0.000018912 -0.002534773 -0.003126254 10 6 0.000825344 0.001071947 -0.000205392 11 1 -0.000793202 -0.000729598 0.001950559 12 1 0.000457049 0.001515733 -0.000457965 13 1 -0.000580707 -0.001106228 0.001498355 14 6 0.003486464 0.000756704 -0.001413153 15 6 -0.001722012 -0.004803346 0.002539611 16 6 -0.002811945 0.000759623 0.000628617 17 6 -0.001170663 0.001481387 0.003543132 18 1 0.001970067 0.000873605 -0.002056997 19 1 -0.000907296 -0.001640393 -0.000379558 20 1 0.001694644 -0.001129304 -0.000678721 21 1 0.000493940 0.001535543 -0.000378604 22 6 0.002285853 0.005940604 0.000073516 23 1 -0.000316382 -0.001288411 0.001516798 24 1 0.000532866 -0.001943217 -0.001783803 25 1 -0.001090052 -0.001753883 -0.000715020 26 6 -0.003755357 -0.001294023 -0.001594774 27 6 -0.000014884 -0.002196599 -0.005149794 28 6 0.002255560 -0.000056471 -0.000872206 29 1 -0.001489329 -0.001852507 -0.000463231 30 1 -0.000366419 0.001998998 0.001491279 31 1 0.000989240 0.002260287 0.000786690 32 1 -0.001093205 -0.001363060 0.002296100 33 1 0.003155526 0.001135101 -0.000174897 34 8 0.003427478 0.003817177 0.005241952 35 1 -0.003357143 -0.001923734 -0.003036275 36 1 -0.001496660 0.002195937 0.001510342 37 1 -0.000825448 0.001962926 -0.002322673 38 1 0.002288628 0.000594801 -0.002482536 39 8 0.001702364 -0.000089847 -0.000980807 40 1 -0.000031144 0.000085382 0.000166669 41 1 -0.003364266 0.000057181 -0.000843373 42 1 -0.002124538 -0.000218633 0.000612474 43 1 0.000005788 -0.002178481 -0.000875117 44 1 -0.000548696 0.002240389 0.001122990 ------------------------------------------------------------------- Cartesian Forces: Max 0.011875167 RMS 0.002608746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006332058 RMS 0.001174611 Search for a local minimum. Step number 2 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.62D-02 DEPred=-2.79D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8596D-01 Trust test= 9.39D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00281 0.00444 0.00491 0.00557 Eigenvalues --- 0.00615 0.01238 0.01341 0.01606 0.01615 Eigenvalues --- 0.01688 0.02019 0.02215 0.02315 0.02433 Eigenvalues --- 0.02730 0.02809 0.02827 0.02850 0.02863 Eigenvalues --- 0.02880 0.03085 0.03264 0.03454 0.03611 Eigenvalues --- 0.03885 0.03905 0.04331 0.04467 0.04550 Eigenvalues --- 0.04631 0.04808 0.04863 0.04993 0.05084 Eigenvalues --- 0.05102 0.05210 0.05375 0.05453 0.05507 Eigenvalues --- 0.05570 0.05636 0.05785 0.05916 0.06067 Eigenvalues --- 0.06828 0.06985 0.07210 0.07268 0.07847 Eigenvalues --- 0.07922 0.08195 0.08344 0.08490 0.09500 Eigenvalues --- 0.09951 0.11097 0.11545 0.11866 0.13373 Eigenvalues --- 0.13742 0.15337 0.15953 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16035 Eigenvalues --- 0.16215 0.18323 0.18616 0.19356 0.21092 Eigenvalues --- 0.21956 0.22437 0.23351 0.24610 0.24784 Eigenvalues --- 0.24973 0.25945 0.26627 0.27003 0.27553 Eigenvalues --- 0.27875 0.28058 0.28159 0.28270 0.28437 Eigenvalues --- 0.28637 0.28849 0.29594 0.30497 0.31676 Eigenvalues --- 0.31773 0.31852 0.31922 0.31964 0.31974 Eigenvalues --- 0.31982 0.31994 0.32007 0.32010 0.32015 Eigenvalues --- 0.32019 0.32050 0.32096 0.32130 0.32154 Eigenvalues --- 0.32223 0.32363 0.32515 0.33209 0.33293 Eigenvalues --- 0.33697 0.44600 0.47809 0.50083 0.52872 Eigenvalues --- 0.53140 0.54732 0.56076 0.56873 0.58998 Eigenvalues --- 0.59559 RFO step: Lambda=-1.56344748D-03 EMin= 2.29998894D-03 Quartic linear search produced a step of 0.15611. Iteration 1 RMS(Cart)= 0.02740341 RMS(Int)= 0.00038200 Iteration 2 RMS(Cart)= 0.00047741 RMS(Int)= 0.00004442 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87716 -0.00163 0.00272 -0.00846 -0.00572 2.87144 R2 2.89826 -0.00018 0.00088 -0.00346 -0.00259 2.89567 R3 2.08553 -0.00169 -0.00365 -0.00227 -0.00593 2.07960 R4 2.08062 -0.00220 -0.00446 -0.00327 -0.00773 2.07290 R5 2.63880 0.00503 0.01512 -0.00523 0.00987 2.64868 R6 2.64892 0.00616 0.01506 -0.00153 0.01352 2.66244 R7 2.61906 0.00384 0.01377 -0.00673 0.00705 2.62611 R8 2.06254 -0.00212 -0.00358 -0.00360 -0.00718 2.05536 R9 2.62684 0.00544 0.01439 -0.00412 0.01029 2.63713 R10 2.06174 -0.00338 -0.00371 -0.00779 -0.01151 2.05024 R11 2.63431 0.00264 0.01483 -0.00993 0.00491 2.63921 R12 2.58967 -0.00070 0.00293 -0.00455 -0.00162 2.58805 R13 2.63650 0.00633 0.01416 -0.00126 0.01290 2.64940 R14 2.06640 -0.00330 -0.00183 -0.00934 -0.01117 2.05523 R15 2.89845 -0.00049 0.00224 -0.00308 -0.00086 2.89760 R16 2.93164 0.00046 0.00148 -0.00250 -0.00105 2.93059 R17 2.92190 0.00032 -0.00011 0.00164 0.00155 2.92345 R18 2.09263 -0.00160 -0.00274 -0.00290 -0.00564 2.08699 R19 2.90164 -0.00074 0.00110 -0.00358 -0.00246 2.89918 R20 2.08367 -0.00126 -0.00352 -0.00084 -0.00436 2.07931 R21 2.89804 -0.00078 0.00051 -0.00260 -0.00212 2.89592 R22 2.07814 -0.00207 -0.00469 -0.00253 -0.00722 2.07092 R23 2.08297 -0.00161 -0.00400 -0.00163 -0.00562 2.07734 R24 2.93160 0.00052 0.00270 -0.00452 -0.00185 2.92976 R25 2.91257 0.00087 0.00230 0.00222 0.00452 2.91709 R26 2.09064 -0.00153 -0.00344 -0.00195 -0.00538 2.08526 R27 2.90654 -0.00050 0.00047 -0.00120 -0.00075 2.90579 R28 2.90962 0.00122 -0.00167 0.00674 0.00506 2.91468 R29 2.91478 -0.00018 -0.00039 0.00095 0.00053 2.91531 R30 2.91622 0.00005 0.00011 -0.00074 -0.00060 2.91562 R31 2.08040 -0.00209 -0.00433 -0.00298 -0.00732 2.07308 R32 2.08444 -0.00161 -0.00370 -0.00193 -0.00563 2.07881 R33 2.07902 -0.00248 -0.00428 -0.00442 -0.00870 2.07032 R34 2.07957 -0.00187 -0.00406 -0.00246 -0.00653 2.07304 R35 2.07409 -0.00190 -0.00432 -0.00223 -0.00655 2.06754 R36 2.07362 -0.00218 -0.00479 -0.00280 -0.00759 2.06603 R37 2.07243 -0.00169 -0.00416 -0.00163 -0.00579 2.06663 R38 2.94204 0.00121 0.00366 0.00124 0.00491 2.94694 R39 2.09002 -0.00218 -0.00353 -0.00421 -0.00774 2.08228 R40 2.68944 0.00152 0.00494 -0.00119 0.00375 2.69319 R41 2.94058 0.00098 0.00344 0.00121 0.00468 2.94525 R42 2.07926 -0.00249 -0.00461 -0.00413 -0.00874 2.07052 R43 2.07484 -0.00201 -0.00524 -0.00175 -0.00698 2.06786 R44 2.07896 -0.00218 -0.00444 -0.00319 -0.00763 2.07133 R45 2.07575 -0.00247 -0.00515 -0.00351 -0.00867 2.06708 R46 1.82119 0.00483 0.00637 0.00278 0.00916 1.83035 R47 1.83233 0.00009 -0.00045 0.00066 0.00021 1.83254 A1 1.97823 -0.00008 -0.00038 -0.00039 -0.00086 1.97737 A2 1.89211 0.00080 0.00268 0.01087 0.01359 1.90569 A3 1.91693 -0.00050 -0.00124 -0.00553 -0.00675 1.91018 A4 1.89812 -0.00043 -0.00177 0.00001 -0.00177 1.89635 A5 1.91765 0.00085 0.00299 0.00426 0.00728 1.92493 A6 1.85655 -0.00069 -0.00245 -0.00970 -0.01212 1.84444 A7 2.07339 0.00067 0.00292 -0.00189 0.00107 2.07446 A8 2.13420 -0.00028 -0.00170 0.00191 0.00016 2.13436 A9 2.07559 -0.00039 -0.00122 -0.00005 -0.00130 2.07429 A10 2.13179 0.00075 0.00178 0.00246 0.00422 2.13601 A11 2.08076 -0.00101 -0.00162 -0.00500 -0.00660 2.07416 A12 2.07063 0.00026 -0.00017 0.00254 0.00239 2.07301 A13 2.08232 -0.00200 -0.00294 -0.00775 -0.01068 2.07164 A14 2.10993 0.00182 0.00251 0.00859 0.01110 2.12103 A15 2.09091 0.00019 0.00043 -0.00083 -0.00041 2.09050 A16 2.07371 0.00363 0.00381 0.01281 0.01663 2.09034 A17 2.07483 -0.00419 -0.00695 -0.01199 -0.01895 2.05588 A18 2.13464 0.00055 0.00314 -0.00081 0.00232 2.13697 A19 2.13657 -0.00270 -0.00317 -0.00923 -0.01241 2.12417 A20 2.05382 0.00216 0.00433 0.00747 0.01180 2.06562 A21 2.09277 0.00054 -0.00116 0.00176 0.00061 2.09338 A22 2.06617 0.00071 0.00174 0.00195 0.00369 2.06986 A23 2.11326 -0.00070 -0.00107 0.00000 -0.00115 2.11210 A24 2.10324 -0.00002 -0.00069 -0.00212 -0.00274 2.10050 A25 1.94997 -0.00003 0.00081 0.00013 0.00088 1.95085 A26 1.99889 -0.00084 -0.00322 -0.00333 -0.00648 1.99241 A27 1.84314 0.00092 0.00275 0.01775 0.02054 1.86368 A28 1.94606 0.00088 0.00298 -0.00002 0.00296 1.94902 A29 1.86132 -0.00097 -0.00314 -0.01695 -0.02006 1.84126 A30 1.85319 0.00002 -0.00039 0.00238 0.00196 1.85515 A31 1.90371 0.00037 0.00091 0.00424 0.00514 1.90884 A32 1.90721 -0.00041 -0.00136 -0.01535 -0.01671 1.89050 A33 1.89933 -0.00044 -0.00107 -0.00006 -0.00123 1.89810 A34 1.86758 -0.00015 -0.00127 0.00619 0.00494 1.87252 A35 1.98751 0.00060 0.00318 0.00200 0.00522 1.99273 A36 1.89724 0.00001 -0.00052 0.00206 0.00146 1.89870 A37 1.91540 0.00103 0.00372 0.00411 0.00780 1.92321 A38 1.90671 -0.00015 -0.00035 0.00686 0.00655 1.91326 A39 1.92555 -0.00007 -0.00063 -0.00293 -0.00357 1.92198 A40 1.93904 -0.00042 -0.00053 -0.00414 -0.00474 1.93430 A41 1.90822 -0.00038 -0.00179 0.00075 -0.00103 1.90718 A42 1.86854 -0.00004 -0.00053 -0.00492 -0.00547 1.86308 A43 1.96647 0.00011 0.00123 0.00613 0.00722 1.97369 A44 2.09256 0.00022 0.00081 0.00689 0.00773 2.10029 A45 1.85298 0.00018 -0.00073 0.00328 0.00249 1.85546 A46 1.81517 0.00013 0.00047 -0.00271 -0.00227 1.81289 A47 1.87272 -0.00101 -0.00365 -0.02573 -0.02931 1.84340 A48 1.85165 0.00020 0.00132 0.00793 0.00910 1.86074 A49 1.87960 0.00065 0.00082 0.01428 0.01503 1.89463 A50 1.99651 -0.00081 -0.00151 -0.01438 -0.01584 1.98068 A51 1.74192 0.00005 0.00214 -0.00555 -0.00346 1.73845 A52 1.92488 0.00008 0.00032 0.00075 0.00113 1.92600 A53 2.01634 -0.00031 0.00037 -0.00182 -0.00140 2.01494 A54 1.90102 0.00029 -0.00202 0.00542 0.00332 1.90434 A55 1.95554 -0.00008 0.00106 -0.00423 -0.00331 1.95223 A56 1.93058 0.00072 0.00198 0.00270 0.00474 1.93533 A57 1.90203 -0.00062 -0.00183 -0.00121 -0.00302 1.89901 A58 1.91877 -0.00053 -0.00195 -0.00047 -0.00237 1.91639 A59 1.89653 0.00046 0.00065 0.00146 0.00213 1.89866 A60 1.85738 0.00006 0.00001 0.00207 0.00206 1.85944 A61 1.97232 -0.00054 -0.00121 -0.00257 -0.00386 1.96846 A62 1.93071 -0.00066 -0.00146 -0.00834 -0.00973 1.92098 A63 1.90670 0.00029 0.00063 0.00178 0.00241 1.90911 A64 1.86956 0.00102 0.00262 0.01254 0.01518 1.88474 A65 1.92981 0.00008 0.00053 -0.00333 -0.00277 1.92704 A66 1.85072 -0.00016 -0.00110 0.00008 -0.00105 1.84968 A67 1.96739 -0.00053 -0.00020 -0.00552 -0.00576 1.96163 A68 1.91687 -0.00108 -0.00249 -0.00480 -0.00733 1.90955 A69 1.97035 -0.00137 -0.00179 -0.00626 -0.00807 1.96228 A70 1.86610 0.00055 0.00049 0.00018 0.00061 1.86671 A71 1.86838 0.00104 0.00141 0.00547 0.00686 1.87524 A72 1.86913 0.00165 0.00298 0.01234 0.01531 1.88444 A73 1.82373 0.00060 -0.00027 -0.00038 -0.00073 1.82301 A74 1.90059 -0.00103 -0.00463 -0.01214 -0.01680 1.88379 A75 1.95049 -0.00119 -0.00197 -0.00877 -0.01068 1.93981 A76 1.91070 -0.00024 -0.00133 -0.00440 -0.00595 1.90475 A77 1.98285 0.00076 0.00466 0.00982 0.01446 1.99731 A78 1.89350 0.00098 0.00312 0.01416 0.01711 1.91061 A79 1.85717 -0.00057 0.00091 -0.00650 -0.00564 1.85154 A80 1.93297 0.00047 0.00137 0.00654 0.00793 1.94090 A81 1.92079 -0.00108 -0.00432 -0.01583 -0.02007 1.90071 A82 1.94536 0.00032 0.00008 0.00445 0.00452 1.94988 A83 1.94049 0.00104 0.00296 0.01065 0.01351 1.95400 A84 1.86803 -0.00019 -0.00102 0.00053 -0.00056 1.86746 A85 1.80568 0.00012 -0.00073 0.00207 0.00131 1.80699 A86 1.92574 0.00027 0.00101 0.00749 0.00850 1.93424 A87 1.96400 0.00012 0.00051 -0.00146 -0.00093 1.96307 A88 1.94040 -0.00008 0.00017 -0.00537 -0.00520 1.93519 A89 1.96075 -0.00018 0.00098 0.00076 0.00175 1.96250 A90 1.86855 -0.00023 -0.00182 -0.00322 -0.00506 1.86350 A91 1.88724 -0.00143 0.00190 -0.01228 -0.01038 1.87686 A92 1.89273 0.00026 0.00206 -0.00035 0.00171 1.89444 D1 2.90025 0.00007 0.00062 -0.00940 -0.00879 2.89146 D2 -0.24595 -0.00004 0.00036 -0.01770 -0.01735 -0.26330 D3 -1.27380 0.00004 0.00001 -0.00202 -0.00198 -1.27578 D4 1.86319 -0.00008 -0.00026 -0.01031 -0.01055 1.85264 D5 0.74799 -0.00061 -0.00207 -0.01051 -0.01258 0.73541 D6 -2.39821 -0.00072 -0.00233 -0.01881 -0.02114 -2.41935 D7 0.80206 0.00004 -0.00095 -0.00007 -0.00102 0.80104 D8 2.93195 0.00007 0.00052 0.00182 0.00238 2.93433 D9 -1.30165 -0.00010 -0.00071 -0.00177 -0.00246 -1.30411 D10 -1.30368 -0.00062 -0.00285 -0.01361 -0.01647 -1.32015 D11 0.82621 -0.00059 -0.00139 -0.01172 -0.01307 0.81314 D12 2.87579 -0.00076 -0.00261 -0.01531 -0.01791 2.85788 D13 2.95392 -0.00002 -0.00059 -0.00434 -0.00495 2.94896 D14 -1.19938 0.00001 0.00087 -0.00245 -0.00155 -1.20093 D15 0.85021 -0.00016 -0.00035 -0.00605 -0.00639 0.84381 D16 -3.13610 -0.00022 -0.00055 -0.01403 -0.01456 3.13252 D17 0.00318 -0.00022 -0.00052 -0.01204 -0.01256 -0.00938 D18 0.00994 -0.00011 -0.00030 -0.00602 -0.00630 0.00364 D19 -3.13397 -0.00011 -0.00027 -0.00403 -0.00430 -3.13827 D20 3.12431 0.00024 0.00063 0.01867 0.01933 -3.13954 D21 0.01709 0.00049 0.00126 0.02448 0.02576 0.04285 D22 -0.02189 0.00013 0.00037 0.01036 0.01077 -0.01112 D23 -3.12911 0.00038 0.00100 0.01617 0.01720 -3.11191 D24 0.00473 0.00003 0.00014 0.00012 0.00026 0.00499 D25 3.13922 0.00004 0.00017 0.00211 0.00227 3.14149 D26 -3.13456 0.00004 0.00012 -0.00185 -0.00173 -3.13629 D27 -0.00007 0.00004 0.00014 0.00014 0.00028 0.00021 D28 -0.00681 -0.00002 -0.00013 0.00107 0.00092 -0.00589 D29 3.13239 0.00005 0.00016 0.00304 0.00318 3.13557 D30 -3.14138 -0.00003 -0.00017 -0.00094 -0.00110 3.14070 D31 -0.00219 0.00004 0.00013 0.00104 0.00116 -0.00103 D32 -0.00588 0.00008 0.00029 0.00380 0.00408 -0.00180 D33 3.12869 0.00016 0.00054 0.00457 0.00513 3.13382 D34 3.13819 0.00001 0.00001 0.00176 0.00174 3.13993 D35 -0.01042 0.00009 0.00026 0.00254 0.00279 -0.00764 D36 -3.13990 -0.00011 -0.00037 -0.00436 -0.00472 3.13856 D37 -0.00079 -0.00004 -0.00007 -0.00230 -0.00238 -0.00317 D38 0.02038 -0.00014 -0.00040 -0.00958 -0.00998 0.01040 D39 3.12780 -0.00039 -0.00103 -0.01531 -0.01633 3.11147 D40 -3.11404 -0.00022 -0.00068 -0.01040 -0.01108 -3.12512 D41 -0.00661 -0.00048 -0.00131 -0.01613 -0.01744 -0.02405 D42 -0.35035 -0.00017 -0.00057 -0.01101 -0.01155 -0.36190 D43 -2.58417 -0.00064 -0.00270 -0.00823 -0.01089 -2.59505 D44 1.66654 -0.00081 -0.00232 -0.02086 -0.02313 1.64341 D45 2.82634 0.00007 0.00003 -0.00516 -0.00513 2.82121 D46 0.59252 -0.00040 -0.00210 -0.00239 -0.00447 0.58805 D47 -1.43996 -0.00057 -0.00171 -0.01501 -0.01671 -1.45667 D48 0.90113 -0.00018 -0.00145 -0.00677 -0.00824 0.89290 D49 -1.13501 0.00003 0.00032 -0.00797 -0.00763 -1.14264 D50 3.07886 0.00051 0.00238 -0.00154 0.00085 3.07971 D51 -3.12031 -0.00062 -0.00266 -0.01123 -0.01386 -3.13417 D52 1.12673 -0.00041 -0.00089 -0.01242 -0.01325 1.11348 D53 -0.94259 0.00008 0.00117 -0.00599 -0.00477 -0.94736 D54 -1.10460 -0.00070 -0.00335 -0.01822 -0.02154 -1.12614 D55 -3.14075 -0.00049 -0.00158 -0.01941 -0.02093 3.12151 D56 1.07312 -0.00001 0.00048 -0.01298 -0.01246 1.06066 D57 3.13833 0.00000 0.00079 0.01518 0.01592 -3.12894 D58 -1.04879 0.00048 0.00228 0.02361 0.02584 -1.02295 D59 0.98213 0.00007 0.00048 0.01996 0.02041 1.00254 D60 0.90254 -0.00001 -0.00027 0.01788 0.01763 0.92016 D61 2.99860 0.00046 0.00123 0.02630 0.02755 3.02616 D62 -1.25367 0.00006 -0.00058 0.02265 0.02212 -1.23155 D63 -1.11816 0.00068 0.00215 0.03670 0.03886 -1.07930 D64 0.97790 0.00116 0.00365 0.04512 0.04879 1.02669 D65 3.00882 0.00075 0.00184 0.04147 0.04335 3.05217 D66 -1.14495 -0.00021 0.00067 0.01107 0.01181 -1.13314 D67 3.02774 -0.00043 -0.00100 0.00243 0.00148 3.02921 D68 0.96923 0.00011 0.00111 0.01051 0.01164 0.98087 D69 0.91626 -0.00058 -0.00116 -0.00140 -0.00252 0.91374 D70 -1.19423 -0.00081 -0.00283 -0.01004 -0.01285 -1.20708 D71 3.03044 -0.00026 -0.00071 -0.00197 -0.00269 3.02775 D72 3.01307 -0.00032 -0.00073 0.00667 0.00599 3.01906 D73 0.90257 -0.00054 -0.00240 -0.00197 -0.00434 0.89823 D74 -1.15594 0.00000 -0.00029 0.00610 0.00582 -1.15011 D75 1.05339 -0.00083 -0.00359 -0.01735 -0.02100 1.03239 D76 -3.08548 -0.00035 -0.00107 -0.00942 -0.01049 -3.09597 D77 -0.99160 0.00021 0.00062 0.00847 0.00908 -0.98253 D78 -3.10221 -0.00028 -0.00108 -0.01057 -0.01172 -3.11393 D79 -0.95790 0.00021 0.00144 -0.00265 -0.00121 -0.95911 D80 1.13598 0.00077 0.00313 0.01524 0.01835 1.15434 D81 -1.02218 -0.00009 -0.00102 -0.00004 -0.00108 -1.02326 D82 1.12213 0.00040 0.00149 0.00789 0.00944 1.13156 D83 -3.06718 0.00096 0.00318 0.02577 0.02900 -3.03818 D84 -1.06378 0.00009 0.00232 0.02244 0.02485 -1.03893 D85 1.08253 0.00013 0.00232 0.02438 0.02670 1.10923 D86 3.10856 0.00016 0.00059 0.02151 0.02215 3.13071 D87 2.92668 -0.00038 0.00007 0.01135 0.01149 2.93817 D88 -1.21020 -0.00034 0.00008 0.01330 0.01334 -1.19685 D89 0.81583 -0.00031 -0.00165 0.01043 0.00879 0.82462 D90 0.96948 -0.00026 -0.00016 0.01384 0.01369 0.98317 D91 3.11579 -0.00022 -0.00016 0.01579 0.01554 3.13133 D92 -1.14136 -0.00019 -0.00188 0.01291 0.01099 -1.13038 D93 -2.82252 -0.00039 -0.00134 -0.01277 -0.01405 -2.83657 D94 -0.74556 -0.00029 -0.00106 -0.01431 -0.01531 -0.76086 D95 1.34016 -0.00032 -0.00234 -0.01422 -0.01650 1.32367 D96 -0.60628 0.00004 0.00135 -0.00167 -0.00033 -0.60661 D97 1.47068 0.00015 0.00163 -0.00321 -0.00159 1.46910 D98 -2.72678 0.00012 0.00036 -0.00313 -0.00278 -2.72956 D99 1.36612 -0.00094 -0.00199 -0.02831 -0.03035 1.33577 D100 -2.84011 -0.00084 -0.00171 -0.02985 -0.03161 -2.87171 D101 -0.75438 -0.00087 -0.00299 -0.02976 -0.03280 -0.78718 D102 0.97214 -0.00006 -0.00131 -0.01402 -0.01531 0.95683 D103 3.11976 -0.00029 -0.00164 -0.01567 -0.01729 3.10247 D104 -1.12728 -0.00018 -0.00157 -0.01234 -0.01388 -1.14115 D105 -1.21747 0.00046 -0.00018 -0.00624 -0.00646 -1.22393 D106 0.93015 0.00023 -0.00052 -0.00790 -0.00844 0.92170 D107 2.96630 0.00035 -0.00044 -0.00457 -0.00502 2.96127 D108 2.90097 0.00024 0.00199 -0.01277 -0.01080 2.89017 D109 -1.23460 0.00002 0.00166 -0.01443 -0.01278 -1.24738 D110 0.80155 0.00013 0.00173 -0.01109 -0.00936 0.79219 D111 1.05153 -0.00023 0.00017 -0.05165 -0.05147 1.00006 D112 3.13031 -0.00062 -0.00106 -0.05826 -0.05929 3.07102 D113 -1.06834 -0.00017 -0.00019 -0.05003 -0.05020 -1.11855 D114 -3.11002 0.00011 0.00041 -0.04264 -0.04228 3.13089 D115 -1.03124 -0.00029 -0.00082 -0.04924 -0.05009 -1.08134 D116 1.05329 0.00016 0.00004 -0.04101 -0.04101 1.01228 D117 -0.88013 -0.00002 -0.00037 -0.04047 -0.04082 -0.92095 D118 1.19865 -0.00042 -0.00160 -0.04707 -0.04864 1.15001 D119 -3.00000 0.00003 -0.00073 -0.03884 -0.03956 -3.03956 D120 -0.70194 0.00032 0.00287 -0.01862 -0.01580 -0.71774 D121 1.33836 -0.00013 -0.00105 -0.02952 -0.03063 1.30773 D122 -2.85332 -0.00032 -0.00152 -0.02533 -0.02684 -2.88016 D123 -2.71095 -0.00035 0.00047 -0.03138 -0.03089 -2.74184 D124 -0.67066 -0.00080 -0.00345 -0.04228 -0.04572 -0.71637 D125 1.42085 -0.00099 -0.00392 -0.03809 -0.04193 1.37892 D126 1.39507 -0.00046 0.00142 -0.03545 -0.03407 1.36100 D127 -2.84782 -0.00091 -0.00250 -0.04636 -0.04890 -2.89671 D128 -0.75631 -0.00110 -0.00297 -0.04217 -0.04511 -0.80142 D129 -0.92921 0.00040 0.00109 -0.00230 -0.00118 -0.93039 D130 -3.05994 0.00086 0.00185 0.00108 0.00298 -3.05697 D131 1.21419 0.00044 0.00143 -0.00431 -0.00286 1.21133 D132 -3.08349 -0.00008 -0.00081 -0.00246 -0.00325 -3.08673 D133 1.06896 0.00038 -0.00004 0.00092 0.00091 1.06987 D134 -0.94009 -0.00004 -0.00046 -0.00447 -0.00493 -0.94502 D135 1.17341 -0.00012 -0.00010 -0.00551 -0.00561 1.16780 D136 -0.95732 0.00034 0.00066 -0.00213 -0.00146 -0.95878 D137 -2.96637 -0.00008 0.00024 -0.00752 -0.00730 -2.97367 D138 0.34537 -0.00035 -0.00250 0.01748 0.01498 0.36035 D139 2.46234 -0.00004 -0.00108 0.02260 0.02151 2.48385 D140 -1.75883 -0.00066 -0.00422 0.01739 0.01313 -1.74569 D141 -1.68794 0.00063 0.00368 0.03378 0.03745 -1.65048 D142 0.42904 0.00094 0.00510 0.03890 0.04399 0.47302 D143 2.49105 0.00033 0.00197 0.03369 0.03561 2.52666 D144 2.47565 -0.00097 -0.00243 0.01207 0.00965 2.48531 D145 -1.69056 -0.00066 -0.00101 0.01719 0.01619 -1.67437 D146 0.37146 -0.00128 -0.00415 0.01198 0.00781 0.37927 D147 -2.99945 0.00033 0.00131 -0.01330 -0.01197 -3.01143 D148 1.22538 -0.00013 -0.00016 -0.01333 -0.01328 1.21210 D149 -0.90378 -0.00104 -0.00359 -0.02451 -0.02834 -0.93212 D150 0.15927 0.00024 0.00100 -0.01021 -0.00920 0.15007 D151 -1.90755 -0.00011 0.00014 -0.01761 -0.01743 -1.92498 D152 2.28196 0.00037 0.00168 -0.01026 -0.00856 2.27340 D153 -1.94976 -0.00016 -0.00128 -0.01665 -0.01792 -1.96768 D154 2.26660 -0.00051 -0.00213 -0.02404 -0.02614 2.24046 D155 0.17292 -0.00003 -0.00060 -0.01669 -0.01727 0.15565 D156 2.25073 -0.00084 -0.00200 -0.02740 -0.02947 2.22126 D157 0.18391 -0.00118 -0.00286 -0.03480 -0.03770 0.14622 D158 -1.90977 -0.00071 -0.00132 -0.02745 -0.02882 -1.93859 Item Value Threshold Converged? Maximum Force 0.006332 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.141764 0.001800 NO RMS Displacement 0.027404 0.001200 NO Predicted change in Energy=-1.089400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037044 -0.009640 -0.026672 2 6 0 0.037506 -0.022862 1.492772 3 6 0 1.265013 -0.054239 2.168626 4 6 0 1.351142 -0.057444 3.555628 5 6 0 0.171168 -0.034433 4.300325 6 6 0 -1.061768 -0.001727 3.645098 7 6 0 -1.152600 0.010995 2.246101 8 6 0 -2.523185 0.007176 1.558630 9 6 0 -2.428110 0.475625 0.083331 10 6 0 -1.333691 -0.324348 -0.634997 11 1 0 -1.322452 -0.094187 -1.706378 12 1 0 -1.550267 -1.398236 -0.543980 13 1 0 -2.119843 1.531854 0.075066 14 6 0 -3.814121 0.360961 -0.560289 15 6 0 -4.891908 1.209493 0.162197 16 6 0 -4.990581 0.735490 1.621659 17 6 0 -3.621515 0.774527 2.332017 18 1 0 -3.746860 0.344979 3.332040 19 1 0 -3.300377 1.811956 2.487050 20 1 0 -5.716593 1.338802 2.180577 21 1 0 -5.366793 -0.298161 1.634124 22 6 0 -4.617988 2.726397 0.108216 23 1 0 -4.530712 3.097950 -0.917149 24 1 0 -5.450334 3.262614 0.571866 25 1 0 -3.701622 3.004009 0.636606 26 6 0 -6.112083 0.884722 -0.724182 27 6 0 -5.552148 0.904428 -2.179512 28 6 0 -4.011756 0.704126 -2.052286 29 1 0 -3.475303 1.623130 -2.315122 30 1 0 -3.636568 -0.080916 -2.715195 31 1 0 -6.013527 0.122044 -2.792297 32 1 0 -5.803131 1.863404 -2.642959 33 1 0 -6.446843 -0.136249 -0.479788 34 8 0 -7.176750 1.802644 -0.489605 35 1 0 -7.949884 1.483919 -0.978299 36 1 0 -4.128651 -0.689136 -0.433743 37 1 0 -2.854196 -1.045460 1.513225 38 1 0 -1.966915 0.008288 4.247956 39 8 0 0.277422 -0.045323 5.665689 40 1 0 -0.614952 -0.024000 6.044643 41 1 0 2.309032 -0.082010 4.064482 42 1 0 2.183766 -0.077207 1.586951 43 1 0 0.359711 0.981420 -0.379855 44 1 0 0.789390 -0.716161 -0.398236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519502 0.000000 3 C 2.515797 1.401619 0.000000 4 C 3.816021 2.445855 1.389677 0.000000 5 C 4.329146 2.810756 2.396044 1.395508 0.000000 6 C 3.832669 2.416890 2.756200 2.415211 1.396611 7 C 2.565380 1.408901 2.419734 2.826352 2.444230 8 C 3.011352 2.561714 3.837488 4.359196 3.844237 9 C 2.514869 2.883449 4.274151 5.159821 4.979904 10 C 1.532323 2.549211 3.832300 4.984064 5.167789 11 H 2.162588 3.476944 4.659639 5.902386 6.189907 12 H 2.171488 2.925924 4.134049 5.198335 5.318889 13 H 2.653057 3.013501 4.284383 5.166034 5.055175 14 C 3.905580 4.381484 5.780741 6.617837 6.297969 15 C 5.080996 5.252452 6.597762 7.217768 6.656289 16 C 5.343147 5.086587 6.328926 6.677307 5.866147 17 C 4.423051 3.837785 4.959003 5.188132 4.348919 18 H 5.071945 4.223699 5.160599 5.118746 4.053698 19 H 4.558003 3.936574 4.942355 5.125734 4.329982 20 H 6.308295 5.952887 7.119237 7.334381 6.406624 21 H 5.660648 5.413152 6.657780 6.991478 6.152007 22 C 5.401242 5.581133 6.825462 7.434039 6.937721 23 H 5.595932 6.034551 7.283457 8.034827 7.690353 24 H 6.416947 6.462105 7.658136 8.135459 7.508209 25 H 4.847642 4.886312 6.030542 6.589659 6.136242 26 C 6.252853 6.599700 7.979445 8.654720 8.097515 27 C 6.058820 6.752020 8.142422 9.026208 8.696326 28 C 4.583159 5.430697 6.799670 7.796753 7.641857 29 H 4.498836 5.435916 6.737074 7.783612 7.733589 30 H 4.552873 5.586517 6.919387 8.012554 7.982388 31 H 6.653978 7.416051 8.810164 9.724542 9.411706 32 H 6.667900 7.401034 8.762840 9.658973 9.354315 33 H 6.500933 6.778690 8.154358 8.780624 8.164430 34 O 7.452349 7.701155 9.043096 9.620228 8.961594 35 H 8.180912 8.495586 9.858164 10.461423 9.804118 36 H 4.240334 4.638130 6.022212 6.807514 6.428723 37 H 3.435618 3.067257 4.287185 4.778332 4.235909 38 H 4.721082 3.407302 3.843550 3.390153 2.139150 39 O 5.697546 4.179868 3.633850 2.367569 1.369536 40 H 6.106241 4.598395 4.307980 3.172041 1.913306 41 H 4.680247 3.431766 2.164490 1.084938 2.151360 42 H 2.686403 2.149013 1.087649 2.137602 3.378577 43 H 1.100478 2.149216 2.896017 4.189295 4.792868 44 H 1.096930 2.149862 2.693166 4.047532 4.787841 6 7 8 9 10 6 C 0.000000 7 C 1.402001 0.000000 8 C 2.547385 1.533341 0.000000 9 C 3.844599 2.553504 1.550803 0.000000 10 C 4.300842 2.906195 2.517301 1.534179 0.000000 11 H 5.358620 3.957525 3.480275 2.179501 1.095883 12 H 4.442662 3.150971 2.709745 2.162286 1.099283 13 H 4.026974 2.821695 2.165245 1.100325 2.137220 14 C 5.039074 3.883554 2.506290 1.532455 2.574444 15 C 5.316731 4.445389 3.001073 2.571981 3.955894 16 C 4.480331 3.955366 2.573413 3.000041 4.425901 17 C 2.979774 2.585712 1.547024 2.563230 3.904464 18 H 2.725423 2.832136 2.180934 3.508601 4.691350 19 H 3.105139 2.813266 2.173297 2.885221 4.263664 20 H 5.060557 4.753673 3.515381 3.994702 5.468397 21 H 4.760791 4.269604 2.860950 3.411680 4.627689 22 C 5.709544 4.894167 3.726400 3.140407 4.543789 23 H 6.515802 5.563010 4.439879 3.506919 4.691767 24 H 6.273769 5.643279 4.487736 4.140025 5.591920 25 H 5.005427 4.248072 3.349603 2.884557 4.278087 26 C 6.736623 5.846576 4.342983 3.793560 4.929791 27 C 7.410176 6.303990 4.894219 3.881230 4.657338 28 C 6.454521 5.208774 3.967404 2.668521 3.199766 29 H 6.632461 5.366441 4.303927 2.857614 3.346939 30 H 6.862157 5.549144 4.417347 3.098686 3.112833 31 H 8.122518 7.001885 5.579090 4.609715 5.172435 32 H 8.093139 6.997268 5.644198 4.555146 5.366011 33 H 6.784675 5.956607 4.423890 4.103865 5.118964 34 O 7.598982 6.854523 5.392090 4.963751 6.219854 35 H 8.427875 7.666116 6.169751 5.712592 6.867437 36 H 5.149296 4.065542 2.651777 2.125059 2.825841 37 H 2.974401 2.132753 1.104389 2.130692 2.728881 38 H 1.087579 2.161143 2.746254 4.216065 4.935063 39 O 2.424483 3.706983 4.971327 6.225272 6.509392 40 H 2.440893 3.836563 4.875104 6.250953 6.724908 41 H 3.397738 3.911273 5.444041 6.212973 5.950904 42 H 3.843847 3.401999 4.707793 4.882202 4.167809 43 H 4.380345 3.181894 3.608041 2.870943 2.153541 44 H 4.503971 3.360446 3.914805 3.464760 2.171875 11 12 13 14 15 11 H 0.000000 12 H 1.761707 0.000000 13 H 2.540351 3.048452 0.000000 14 C 2.780125 2.867067 2.155283 0.000000 15 C 4.234640 4.297150 2.792106 1.550360 0.000000 16 C 5.021889 4.591137 3.356677 2.507036 1.537675 17 C 4.727472 4.157201 2.814674 2.928065 2.551708 18 H 5.608589 4.784072 3.829325 3.892942 3.479428 19 H 5.013024 4.749248 2.699960 3.414029 2.881124 20 H 6.039069 5.680921 4.172177 3.476769 2.184190 21 H 5.249500 4.529919 4.040086 2.767793 2.159885 22 C 4.702021 5.181589 2.769253 2.586191 1.542383 23 H 4.594078 5.407217 3.041289 2.851659 2.204931 24 H 5.787738 6.178928 3.786094 3.518317 2.166789 25 H 4.555089 5.040026 2.232620 2.903603 2.205024 26 C 4.986336 5.104364 4.122568 2.362588 1.542715 27 C 4.371660 4.898191 4.154215 2.436797 2.452057 28 C 2.826537 3.571252 2.964809 1.543657 2.435979 29 H 2.820375 3.996418 2.749292 2.187992 2.883570 30 H 2.524484 3.286663 3.561887 2.206899 3.394174 31 H 4.819975 5.223684 5.036875 3.142663 3.342096 32 H 4.978537 5.755941 4.589575 3.248232 3.021064 33 H 5.269315 5.056994 4.670478 2.680471 2.154295 34 O 6.273062 6.473476 5.095537 3.659334 2.448913 35 H 6.851523 7.032108 5.924631 4.305845 3.275249 36 H 3.138203 2.676385 3.037597 1.103470 2.131313 37 H 3.690122 2.461051 3.041402 2.683083 3.326013 38 H 5.989986 5.011442 4.444957 5.162922 5.166421 39 O 7.543829 6.612928 6.284061 7.461138 7.654081 40 H 7.783561 6.795093 6.349900 7.349013 7.376790 41 H 6.818406 6.153419 6.175349 7.686204 8.291523 42 H 4.810392 4.497665 4.836933 6.385709 7.331486 43 H 2.397137 3.055767 2.580333 4.223552 5.284443 44 H 2.560852 2.441406 3.706915 4.730619 6.024896 16 17 18 19 20 16 C 0.000000 17 C 1.542878 0.000000 18 H 2.150521 1.095568 0.000000 19 H 2.182766 1.097006 1.750821 0.000000 20 H 1.097027 2.175016 2.488654 2.481109 0.000000 21 H 1.100056 2.164188 2.433255 3.074109 1.760857 22 C 2.528448 3.122186 4.101592 2.868999 2.725259 23 H 3.498320 4.096585 5.123366 3.841364 3.754574 24 H 2.774850 3.554333 4.362680 3.224074 2.521884 25 H 2.788893 2.802039 3.786535 2.237438 3.035930 26 C 2.604421 3.944037 4.726366 4.367776 2.966518 27 C 3.846141 4.908983 5.826598 5.260312 4.384758 28 C 3.802230 4.402198 5.402788 4.726406 4.607213 29 H 4.310710 4.726247 5.796365 4.809066 5.031455 30 H 4.616078 5.119215 6.063217 5.546111 5.505515 31 H 4.572280 5.692631 6.534140 6.171587 5.128172 32 H 4.485465 5.540350 6.498805 5.708188 4.852751 33 H 2.701242 4.088795 4.695905 4.743193 3.128352 34 O 3.221117 4.653845 5.337968 4.887416 3.078487 35 H 4.009664 5.495107 6.127121 5.808112 3.871323 36 H 2.645215 3.170004 3.923809 3.933514 3.669982 37 H 2.783466 2.138119 2.457287 3.051597 3.784625 38 H 4.070481 2.644928 2.029893 2.851689 4.483794 39 O 6.686980 5.194924 4.668308 5.133603 7.070362 40 H 6.267833 4.843620 4.159713 4.820654 6.543315 41 H 7.740804 6.237506 6.114951 6.127061 8.365314 42 H 7.220314 5.914547 6.196443 5.869834 8.048177 43 H 5.717706 4.821536 5.571996 4.722836 6.603409 44 H 6.292482 5.397454 5.968127 5.607356 7.293899 21 22 23 24 25 21 H 0.000000 22 C 3.469445 0.000000 23 H 4.329156 1.094094 0.000000 24 H 3.716784 1.093298 1.757835 0.000000 25 H 3.830425 1.093614 1.763624 1.768915 0.000000 26 C 2.741583 2.513359 2.726967 2.787835 3.486179 27 C 4.003048 3.070167 2.729181 3.625119 3.970290 28 C 4.053433 3.020738 2.699674 3.937199 3.551869 29 H 4.781803 2.897498 2.289827 3.863076 3.266611 30 H 4.685878 4.100712 3.760007 5.027296 4.555827 31 H 4.493110 4.140429 3.817189 4.636589 5.040635 32 H 4.812088 3.117416 2.474181 3.523826 4.058677 33 H 2.379359 3.447492 3.784559 3.694764 4.317846 34 O 3.492786 2.785314 2.976933 2.497748 3.845536 35 H 4.083249 3.718305 3.781477 3.437225 4.792318 36 H 2.441707 3.492711 3.838926 4.286539 3.868762 37 H 2.624160 4.394533 5.087757 5.117186 4.229041 38 H 4.299442 5.617273 6.541970 6.019840 5.002539 39 O 6.940793 7.907780 8.736823 8.348453 7.100908 40 H 6.489055 7.670081 8.575914 8.008373 6.924105 41 H 8.054294 8.457116 9.039408 9.142901 7.576398 42 H 7.553939 7.504046 7.838135 8.394301 6.710800 43 H 6.203731 5.297230 5.355803 6.313971 4.649568 44 H 6.496445 6.430197 6.566597 7.463638 5.922815 26 27 28 29 30 26 C 0.000000 27 C 1.559456 0.000000 28 C 2.491556 1.558561 0.000000 29 H 3.166851 2.201864 1.096099 0.000000 30 H 3.320357 2.219754 1.093850 1.757793 0.000000 31 H 2.206466 1.095674 2.212131 2.987229 2.386854 32 H 2.176000 1.094262 2.214011 2.363047 2.911974 33 H 1.101896 2.184617 3.018050 3.910744 3.591344 34 O 1.425174 2.510361 3.696741 4.131035 4.586277 35 H 1.949647 2.743695 4.155764 4.672082 4.906140 36 H 2.548605 2.759256 2.138813 3.051725 2.411866 37 H 4.398343 4.971651 4.136890 4.707801 4.407038 38 H 6.532435 7.414129 6.660226 6.925095 7.161087 39 O 9.084119 9.820035 8.861482 8.975524 9.249854 40 H 8.767053 9.637147 8.810715 8.987788 9.266508 41 H 9.735557 10.087550 8.830924 8.778690 9.017438 42 H 8.665320 8.659920 7.227657 7.081129 7.237732 43 H 6.481669 6.180191 4.688671 4.343315 4.748959 44 H 7.092207 6.783388 5.272959 5.228225 5.035964 31 32 33 34 35 31 H 0.000000 32 H 1.760370 0.000000 33 H 2.366892 3.015342 0.000000 34 O 3.078944 2.554888 2.071755 0.000000 35 H 2.982410 2.742927 2.265522 0.968578 0.000000 36 H 3.126267 3.768285 2.383656 3.937384 4.429506 37 H 5.466439 5.867842 4.207835 5.550451 6.210595 38 H 8.121156 8.102019 6.514769 7.266814 8.080046 39 O 10.542371 10.471389 9.109934 9.842119 10.685023 40 H 10.356517 10.293392 8.751671 9.438762 10.266292 41 H 10.785270 10.704279 9.865023 10.689794 11.538073 42 H 9.295866 9.243843 8.874813 9.770629 10.569223 43 H 6.868520 6.624210 6.898431 7.581866 8.346257 44 H 7.260426 7.426591 7.259891 8.355364 9.030599 36 37 38 39 40 36 H 0.000000 37 H 2.354122 0.000000 38 H 5.203635 3.062092 0.000000 39 O 7.551891 5.296250 2.655163 0.000000 40 H 7.399864 5.156680 2.248762 0.969738 0.000000 41 H 7.876954 5.839184 4.280834 2.587016 3.531868 42 H 6.656146 5.130693 4.931167 4.502363 5.263714 43 H 4.789473 4.245137 5.270370 6.132664 6.575333 44 H 4.918243 4.127691 5.450609 6.122363 6.630382 41 42 43 44 41 H 0.000000 42 H 2.480701 0.000000 43 H 4.968185 2.883781 0.000000 44 H 4.756818 2.508688 1.751211 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.585988 2.452591 0.183167 2 6 0 2.470964 1.220313 0.098339 3 6 0 3.844758 1.356080 0.340812 4 6 0 4.719173 0.277035 0.293246 5 6 0 4.209498 -0.985465 -0.012968 6 6 0 2.843132 -1.141244 -0.256482 7 6 0 1.956342 -0.056784 -0.200306 8 6 0 0.468238 -0.255890 -0.511820 9 6 0 -0.395098 0.910537 0.035071 10 6 0 0.198320 2.245654 -0.432925 11 1 0 -0.455277 3.080761 -0.156580 12 1 0 0.267588 2.247253 -1.530023 13 1 0 -0.340321 0.895640 1.133931 14 6 0 -1.850535 0.687426 -0.389599 15 6 0 -2.436845 -0.650704 0.129310 16 6 0 -1.584589 -1.805239 -0.423096 17 6 0 -0.090589 -1.631985 -0.078972 18 1 0 0.465877 -2.435959 -0.573179 19 1 0 0.072542 -1.769058 0.997142 20 1 0 -1.943159 -2.771111 -0.046284 21 1 0 -1.694907 -1.835469 -1.517189 22 6 0 -2.516821 -0.731291 1.667508 23 1 0 -3.108081 0.082765 2.097352 24 1 0 -3.003459 -1.666373 1.957517 25 1 0 -1.530266 -0.704106 2.138637 26 6 0 -3.864511 -0.546491 -0.445914 27 6 0 -4.267893 0.942648 -0.218651 28 6 0 -2.934265 1.728224 -0.035837 29 1 0 -2.821807 2.071495 0.999030 30 1 0 -2.883061 2.617526 -0.670681 31 1 0 -4.853103 1.327731 -1.061112 32 1 0 -4.904936 1.005887 0.668810 33 1 0 -3.809428 -0.744589 -1.528456 34 8 0 -4.735887 -1.493436 0.166557 35 1 0 -5.578304 -1.466131 -0.310653 36 1 0 -1.842687 0.601606 -1.489699 37 1 0 0.363586 -0.210614 -1.610307 38 1 0 2.471860 -2.133995 -0.500264 39 8 0 5.088698 -2.034388 -0.061942 40 1 0 4.595581 -2.840149 -0.280980 41 1 0 5.780462 0.398073 0.483262 42 1 0 4.241422 2.341503 0.574437 43 1 0 1.463376 2.737859 1.238932 44 1 0 2.092407 3.299547 -0.295854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8038313 0.1863277 0.1592566 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1618.8852253847 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.59D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000606 0.000186 0.000334 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -850.815932456 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000773033 0.000139254 0.000746126 2 6 -0.000338397 -0.000048234 -0.000882521 3 6 -0.000134428 -0.000001339 0.001116338 4 6 0.000662809 0.000027190 -0.001104181 5 6 -0.001483209 0.000177495 -0.001213315 6 6 0.000827886 -0.000222875 0.001804101 7 6 -0.000415302 0.000008127 -0.001189108 8 6 0.000648507 -0.000451455 0.000627542 9 6 0.000084170 0.000411054 -0.000995216 10 6 -0.000063144 0.000257401 0.000634887 11 1 -0.000085039 0.000125390 -0.000442741 12 1 -0.000187323 -0.000439027 -0.000001500 13 1 0.000044912 0.000594706 -0.000193159 14 6 0.000916098 0.000638666 -0.000020190 15 6 0.000374022 -0.000335054 0.000459306 16 6 0.000128889 0.000190410 -0.000402189 17 6 -0.000513644 -0.000268571 -0.000278386 18 1 -0.000194527 -0.000123226 0.000090163 19 1 0.000157752 0.000227471 -0.000072602 20 1 -0.000246613 0.000204538 -0.000200140 21 1 -0.000120146 -0.000305656 0.000043804 22 6 -0.000197800 0.001409068 0.000328959 23 1 0.000170639 0.000055617 -0.000116790 24 1 -0.000277872 0.000227121 0.000176413 25 1 0.000125715 -0.000248788 0.000051403 26 6 0.000226187 0.000819798 0.000223859 27 6 -0.000195823 -0.000492224 0.000104912 28 6 -0.000482057 -0.000459259 0.000851022 29 1 0.000272898 -0.000037932 -0.000064991 30 1 0.000019447 -0.000560379 -0.000205779 31 1 -0.000231095 -0.000149153 -0.000135446 32 1 0.000257066 0.000662742 -0.000086010 33 1 -0.000412049 -0.000173535 0.000364819 34 8 0.000544838 -0.001171557 0.000080976 35 1 -0.000524419 0.000299496 -0.000520736 36 1 0.000285821 -0.000729832 -0.000644132 37 1 -0.000008367 -0.000261024 0.000495863 38 1 0.000208778 0.000101387 0.000009331 39 8 -0.000024630 -0.000060804 0.000611359 40 1 0.000061642 0.000029665 0.000305558 41 1 0.000081362 -0.000064733 0.000502021 42 1 0.000312685 -0.000102547 -0.000501190 43 1 0.000135721 0.000408865 0.000046913 44 1 0.000361076 -0.000308254 -0.000405352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804101 RMS 0.000491735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001367836 RMS 0.000264601 Search for a local minimum. Step number 3 out of a maximum of 264 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= -1.08D-03 DEPred=-1.09D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 8.4853D-01 8.5086D-01 Trust test= 9.96D-01 RLast= 2.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00278 0.00452 0.00498 0.00576 Eigenvalues --- 0.00610 0.01230 0.01331 0.01585 0.01613 Eigenvalues --- 0.01675 0.02013 0.02215 0.02319 0.02433 Eigenvalues --- 0.02733 0.02804 0.02827 0.02848 0.02862 Eigenvalues --- 0.02880 0.03081 0.03251 0.03410 0.03606 Eigenvalues --- 0.03864 0.03988 0.04316 0.04443 0.04542 Eigenvalues --- 0.04610 0.04794 0.04873 0.05016 0.05068 Eigenvalues --- 0.05174 0.05224 0.05367 0.05525 0.05533 Eigenvalues --- 0.05582 0.05640 0.05840 0.05867 0.06088 Eigenvalues --- 0.06854 0.07067 0.07140 0.07240 0.07910 Eigenvalues --- 0.07945 0.08163 0.08314 0.08514 0.09514 Eigenvalues --- 0.09926 0.11127 0.11605 0.11836 0.13371 Eigenvalues --- 0.13810 0.15418 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16148 Eigenvalues --- 0.16270 0.18345 0.18619 0.19381 0.21084 Eigenvalues --- 0.22001 0.22261 0.22956 0.24605 0.24688 Eigenvalues --- 0.24906 0.25987 0.26632 0.26946 0.27472 Eigenvalues --- 0.27778 0.27982 0.28155 0.28282 0.28425 Eigenvalues --- 0.28679 0.28835 0.29584 0.30497 0.31754 Eigenvalues --- 0.31796 0.31895 0.31933 0.31966 0.31976 Eigenvalues --- 0.31986 0.31997 0.32000 0.32011 0.32016 Eigenvalues --- 0.32039 0.32087 0.32094 0.32149 0.32211 Eigenvalues --- 0.32349 0.32498 0.32738 0.33254 0.33425 Eigenvalues --- 0.33671 0.44686 0.47278 0.50138 0.53015 Eigenvalues --- 0.53137 0.54382 0.54896 0.56720 0.58323 Eigenvalues --- 0.59566 RFO step: Lambda=-1.95602257D-04 EMin= 2.31972116D-03 Quartic linear search produced a step of -0.06261. Iteration 1 RMS(Cart)= 0.01372576 RMS(Int)= 0.00011390 Iteration 2 RMS(Cart)= 0.00017027 RMS(Int)= 0.00001953 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87144 -0.00039 0.00036 -0.00197 -0.00161 2.86983 R2 2.89567 -0.00039 0.00016 -0.00162 -0.00146 2.89421 R3 2.07960 0.00040 0.00037 0.00030 0.00067 2.08027 R4 2.07290 0.00058 0.00048 0.00059 0.00107 2.07397 R5 2.64868 0.00038 -0.00062 0.00237 0.00175 2.65043 R6 2.66244 0.00024 -0.00085 0.00268 0.00184 2.66428 R7 2.62611 -0.00036 -0.00044 0.00069 0.00025 2.62636 R8 2.05536 0.00054 0.00045 0.00049 0.00094 2.05630 R9 2.63713 0.00066 -0.00064 0.00280 0.00215 2.63928 R10 2.05024 0.00031 0.00072 -0.00071 0.00002 2.05025 R11 2.63921 -0.00097 -0.00031 -0.00052 -0.00083 2.63839 R12 2.58805 0.00091 0.00010 0.00151 0.00161 2.58966 R13 2.64940 0.00129 -0.00081 0.00431 0.00350 2.65290 R14 2.05523 -0.00017 0.00070 -0.00195 -0.00125 2.05398 R15 2.89760 -0.00013 0.00005 -0.00026 -0.00020 2.89739 R16 2.93059 0.00088 0.00007 0.00367 0.00373 2.93432 R17 2.92345 0.00043 -0.00010 0.00249 0.00243 2.92589 R18 2.08699 0.00023 0.00035 -0.00012 0.00023 2.08722 R19 2.89918 -0.00061 0.00015 -0.00262 -0.00247 2.89671 R20 2.07931 0.00059 0.00027 0.00105 0.00132 2.08063 R21 2.89592 -0.00067 0.00013 -0.00361 -0.00348 2.89244 R22 2.07092 0.00046 0.00045 0.00029 0.00074 2.07166 R23 2.07734 0.00046 0.00035 0.00052 0.00087 2.07821 R24 2.92976 0.00058 0.00012 0.00209 0.00213 2.93189 R25 2.91709 -0.00068 -0.00028 -0.00121 -0.00152 2.91557 R26 2.08526 0.00054 0.00034 0.00080 0.00114 2.08639 R27 2.90579 -0.00051 0.00005 -0.00220 -0.00215 2.90364 R28 2.91468 0.00137 -0.00032 0.00516 0.00485 2.91953 R29 2.91531 0.00032 -0.00003 0.00059 0.00056 2.91587 R30 2.91562 0.00000 0.00004 0.00113 0.00117 2.91679 R31 2.07308 0.00017 0.00046 -0.00056 -0.00010 2.07298 R32 2.07881 0.00033 0.00035 0.00014 0.00049 2.07930 R33 2.07032 0.00015 0.00054 -0.00079 -0.00024 2.07008 R34 2.07304 0.00025 0.00041 -0.00023 0.00018 2.07322 R35 2.06754 0.00014 0.00041 -0.00057 -0.00015 2.06738 R36 2.06603 0.00040 0.00048 0.00005 0.00053 2.06656 R37 2.06663 0.00007 0.00036 -0.00067 -0.00031 2.06632 R38 2.94694 0.00002 -0.00031 0.00013 -0.00014 2.94680 R39 2.08228 0.00037 0.00048 -0.00001 0.00048 2.08276 R40 2.69319 -0.00065 -0.00023 -0.00073 -0.00097 2.69222 R41 2.94525 0.00006 -0.00029 0.00062 0.00034 2.94559 R42 2.07052 0.00028 0.00055 -0.00044 0.00011 2.07063 R43 2.06786 0.00056 0.00044 0.00059 0.00103 2.06888 R44 2.07133 0.00012 0.00048 -0.00076 -0.00028 2.07105 R45 2.06708 0.00053 0.00054 0.00030 0.00084 2.06792 R46 1.83035 0.00058 -0.00057 0.00228 0.00171 1.83206 R47 1.83254 0.00006 -0.00001 0.00012 0.00011 1.83265 A1 1.97737 0.00008 0.00005 -0.00035 -0.00030 1.97707 A2 1.90569 -0.00014 -0.00085 0.00038 -0.00047 1.90522 A3 1.91018 0.00011 0.00042 0.00086 0.00129 1.91147 A4 1.89635 0.00011 0.00011 0.00059 0.00071 1.89706 A5 1.92493 -0.00017 -0.00046 0.00016 -0.00029 1.92464 A6 1.84444 0.00000 0.00076 -0.00176 -0.00100 1.84344 A7 2.07446 -0.00025 -0.00007 -0.00062 -0.00069 2.07377 A8 2.13436 0.00027 -0.00001 0.00061 0.00060 2.13496 A9 2.07429 -0.00002 0.00008 -0.00001 0.00007 2.07436 A10 2.13601 0.00009 -0.00026 0.00084 0.00058 2.13659 A11 2.07416 -0.00031 0.00041 -0.00256 -0.00214 2.07202 A12 2.07301 0.00022 -0.00015 0.00172 0.00157 2.07458 A13 2.07164 -0.00006 0.00067 -0.00197 -0.00130 2.07034 A14 2.12103 0.00044 -0.00069 0.00416 0.00346 2.12449 A15 2.09050 -0.00038 0.00003 -0.00219 -0.00217 2.08833 A16 2.09034 0.00030 -0.00104 0.00322 0.00218 2.09252 A17 2.05588 -0.00039 0.00119 -0.00402 -0.00284 2.05304 A18 2.13697 0.00009 -0.00015 0.00080 0.00066 2.13762 A19 2.12417 -0.00011 0.00078 -0.00201 -0.00123 2.12293 A20 2.06562 -0.00007 -0.00074 0.00107 0.00033 2.06595 A21 2.09338 0.00018 -0.00004 0.00095 0.00091 2.09429 A22 2.06986 -0.00019 -0.00023 -0.00005 -0.00028 2.06958 A23 2.11210 -0.00028 0.00007 -0.00129 -0.00123 2.11088 A24 2.10050 0.00047 0.00017 0.00121 0.00138 2.10187 A25 1.95085 -0.00018 -0.00005 -0.00053 -0.00059 1.95026 A26 1.99241 0.00059 0.00041 0.00290 0.00332 1.99572 A27 1.86368 -0.00020 -0.00129 -0.00027 -0.00156 1.86212 A28 1.94902 -0.00040 -0.00019 -0.00069 -0.00090 1.94813 A29 1.84126 0.00028 0.00126 0.00042 0.00168 1.84294 A30 1.85515 -0.00011 -0.00012 -0.00210 -0.00221 1.85294 A31 1.90884 0.00014 -0.00032 0.00109 0.00078 1.90963 A32 1.89050 0.00001 0.00105 0.00139 0.00243 1.89292 A33 1.89810 0.00009 0.00008 -0.00299 -0.00293 1.89517 A34 1.87252 0.00013 -0.00031 0.00179 0.00148 1.87400 A35 1.99273 -0.00045 -0.00033 -0.00151 -0.00183 1.99090 A36 1.89870 0.00010 -0.00009 0.00044 0.00036 1.89906 A37 1.92321 -0.00005 -0.00049 -0.00070 -0.00119 1.92201 A38 1.91326 0.00014 -0.00041 0.00145 0.00104 1.91430 A39 1.92198 0.00001 0.00022 0.00103 0.00125 1.92323 A40 1.93430 -0.00013 0.00030 -0.00159 -0.00129 1.93301 A41 1.90718 0.00006 0.00006 0.00037 0.00043 1.90761 A42 1.86308 -0.00002 0.00034 -0.00053 -0.00019 1.86289 A43 1.97369 -0.00010 -0.00045 -0.00254 -0.00300 1.97069 A44 2.10029 0.00011 -0.00048 0.00252 0.00210 2.10239 A45 1.85546 0.00010 -0.00016 -0.00134 -0.00150 1.85396 A46 1.81289 0.00010 0.00014 0.00701 0.00708 1.81997 A47 1.84340 0.00023 0.00184 0.00068 0.00253 1.84594 A48 1.86074 -0.00042 -0.00057 -0.00688 -0.00745 1.85330 A49 1.89463 0.00016 -0.00094 -0.00202 -0.00297 1.89166 A50 1.98068 0.00013 0.00099 0.00260 0.00358 1.98426 A51 1.73845 -0.00015 0.00022 0.00158 0.00176 1.74021 A52 1.92600 -0.00020 -0.00007 -0.00206 -0.00212 1.92388 A53 2.01494 -0.00016 0.00009 -0.00197 -0.00187 2.01307 A54 1.90434 0.00023 -0.00021 0.00232 0.00211 1.90645 A55 1.95223 -0.00007 0.00021 -0.00054 -0.00035 1.95188 A56 1.93533 -0.00030 -0.00030 -0.00189 -0.00219 1.93314 A57 1.89901 0.00016 0.00019 0.00011 0.00031 1.89931 A58 1.91639 0.00030 0.00015 0.00131 0.00148 1.91787 A59 1.89866 -0.00008 -0.00013 0.00064 0.00049 1.89915 A60 1.85944 0.00000 -0.00013 0.00047 0.00033 1.85977 A61 1.96846 0.00018 0.00024 0.00216 0.00239 1.97085 A62 1.92098 -0.00001 0.00061 -0.00068 -0.00007 1.92091 A63 1.90911 -0.00010 -0.00015 -0.00156 -0.00170 1.90741 A64 1.88474 -0.00005 -0.00095 0.00066 -0.00028 1.88446 A65 1.92704 -0.00012 0.00017 -0.00113 -0.00095 1.92609 A66 1.84968 0.00009 0.00007 0.00046 0.00053 1.85020 A67 1.96163 0.00012 0.00036 0.00006 0.00042 1.96204 A68 1.90955 0.00014 0.00046 0.00035 0.00081 1.91036 A69 1.96228 -0.00045 0.00051 -0.00434 -0.00384 1.95844 A70 1.86671 0.00000 -0.00004 0.00128 0.00124 1.86795 A71 1.87524 0.00008 -0.00043 0.00042 -0.00001 1.87523 A72 1.88444 0.00013 -0.00096 0.00262 0.00166 1.88609 A73 1.82301 -0.00002 0.00005 0.00101 0.00100 1.82400 A74 1.88379 0.00011 0.00105 -0.00141 -0.00035 1.88345 A75 1.93981 0.00018 0.00067 0.00092 0.00162 1.94143 A76 1.90475 -0.00002 0.00037 0.00050 0.00088 1.90562 A77 1.99731 -0.00002 -0.00091 0.00052 -0.00035 1.99696 A78 1.91061 -0.00022 -0.00107 -0.00155 -0.00262 1.90799 A79 1.85154 -0.00001 0.00035 0.00014 0.00040 1.85193 A80 1.94090 -0.00007 -0.00050 0.00046 -0.00002 1.94088 A81 1.90071 0.00009 0.00126 -0.00243 -0.00114 1.89957 A82 1.94988 0.00001 -0.00028 0.00189 0.00164 1.95152 A83 1.95400 -0.00012 -0.00085 -0.00144 -0.00226 1.95174 A84 1.86746 0.00009 0.00004 0.00124 0.00127 1.86873 A85 1.80699 0.00020 -0.00008 0.00393 0.00370 1.81069 A86 1.93424 -0.00010 -0.00053 -0.00042 -0.00092 1.93332 A87 1.96307 -0.00011 0.00006 -0.00135 -0.00124 1.96183 A88 1.93519 -0.00003 0.00033 -0.00035 0.00000 1.93520 A89 1.96250 -0.00002 -0.00011 -0.00063 -0.00068 1.96182 A90 1.86350 0.00005 0.00032 -0.00112 -0.00083 1.86267 A91 1.87686 0.00062 0.00065 0.00238 0.00303 1.87989 A92 1.89444 0.00056 -0.00011 0.00355 0.00344 1.89788 D1 2.89146 -0.00005 0.00055 -0.00756 -0.00701 2.88444 D2 -0.26330 -0.00011 0.00109 -0.01000 -0.00892 -0.27223 D3 -1.27578 0.00004 0.00012 -0.00677 -0.00665 -1.28243 D4 1.85264 -0.00002 0.00066 -0.00921 -0.00856 1.84409 D5 0.73541 0.00003 0.00079 -0.00818 -0.00739 0.72802 D6 -2.41935 -0.00004 0.00132 -0.01062 -0.00930 -2.42865 D7 0.80104 0.00007 0.00006 0.00568 0.00573 0.80677 D8 2.93433 -0.00004 -0.00015 0.00418 0.00403 2.93836 D9 -1.30411 0.00002 0.00015 0.00501 0.00516 -1.29896 D10 -1.32015 0.00012 0.00103 0.00500 0.00602 -1.31413 D11 0.81314 0.00001 0.00082 0.00351 0.00432 0.81746 D12 2.85788 0.00007 0.00112 0.00433 0.00545 2.86333 D13 2.94896 0.00015 0.00031 0.00668 0.00698 2.95595 D14 -1.20093 0.00004 0.00010 0.00519 0.00528 -1.19565 D15 0.84381 0.00010 0.00040 0.00601 0.00641 0.85022 D16 3.13252 -0.00013 0.00091 -0.00415 -0.00324 3.12928 D17 -0.00938 -0.00013 0.00079 -0.00481 -0.00403 -0.01341 D18 0.00364 -0.00007 0.00039 -0.00180 -0.00140 0.00223 D19 -3.13827 -0.00007 0.00027 -0.00246 -0.00219 -3.14045 D20 -3.13954 0.00018 -0.00121 0.00511 0.00391 -3.13563 D21 0.04285 0.00019 -0.00161 0.00890 0.00729 0.05014 D22 -0.01112 0.00011 -0.00067 0.00267 0.00200 -0.00912 D23 -3.11191 0.00012 -0.00108 0.00646 0.00537 -3.10653 D24 0.00499 -0.00002 -0.00002 -0.00045 -0.00047 0.00452 D25 3.14149 -0.00002 -0.00014 -0.00066 -0.00080 3.14069 D26 -3.13629 -0.00002 0.00011 0.00021 0.00032 -3.13598 D27 0.00021 -0.00002 -0.00002 0.00000 -0.00002 0.00019 D28 -0.00589 0.00007 -0.00006 0.00175 0.00170 -0.00420 D29 3.13557 0.00002 -0.00020 0.00041 0.00022 3.13578 D30 3.14070 0.00006 0.00007 0.00194 0.00201 -3.14048 D31 -0.00103 0.00001 -0.00007 0.00060 0.00053 -0.00050 D32 -0.00180 -0.00002 -0.00026 -0.00082 -0.00108 -0.00288 D33 3.13382 -0.00002 -0.00032 0.00026 -0.00006 3.13375 D34 3.13993 0.00003 -0.00011 0.00058 0.00048 3.14041 D35 -0.00764 0.00003 -0.00017 0.00166 0.00149 -0.00615 D36 3.13856 0.00000 0.00030 -0.00081 -0.00052 3.13805 D37 -0.00317 -0.00005 0.00015 -0.00219 -0.00204 -0.00520 D38 0.01040 -0.00007 0.00062 -0.00142 -0.00080 0.00960 D39 3.11147 -0.00009 0.00102 -0.00525 -0.00422 3.10724 D40 -3.12512 -0.00007 0.00069 -0.00252 -0.00183 -3.12696 D41 -0.02405 -0.00010 0.00109 -0.00635 -0.00525 -0.02931 D42 -0.36190 0.00000 0.00072 -0.00221 -0.00149 -0.36339 D43 -2.59505 0.00021 0.00068 -0.00326 -0.00257 -2.59762 D44 1.64341 0.00013 0.00145 -0.00214 -0.00069 1.64272 D45 2.82121 0.00002 0.00032 0.00167 0.00199 2.82320 D46 0.58805 0.00023 0.00028 0.00062 0.00092 0.58897 D47 -1.45667 0.00015 0.00105 0.00174 0.00279 -1.45388 D48 0.89290 0.00005 0.00052 -0.00125 -0.00074 0.89216 D49 -1.14264 -0.00019 0.00048 -0.00477 -0.00430 -1.14694 D50 3.07971 -0.00036 -0.00005 -0.00442 -0.00446 3.07524 D51 -3.13417 0.00037 0.00087 0.00168 0.00255 -3.13162 D52 1.11348 0.00013 0.00083 -0.00184 -0.00102 1.11247 D53 -0.94736 -0.00004 0.00030 -0.00149 -0.00118 -0.94854 D54 -1.12614 0.00021 0.00135 -0.00090 0.00045 -1.12570 D55 3.12151 -0.00003 0.00131 -0.00442 -0.00312 3.11839 D56 1.06066 -0.00020 0.00078 -0.00407 -0.00328 1.05739 D57 -3.12894 -0.00020 -0.00100 -0.00465 -0.00565 -3.13459 D58 -1.02295 -0.00015 -0.00162 -0.00283 -0.00445 -1.02740 D59 1.00254 -0.00010 -0.00128 -0.00356 -0.00484 0.99770 D60 0.92016 -0.00011 -0.00110 -0.00578 -0.00688 0.91328 D61 3.02616 -0.00006 -0.00173 -0.00396 -0.00568 3.02047 D62 -1.23155 -0.00001 -0.00138 -0.00469 -0.00607 -1.23762 D63 -1.07930 -0.00018 -0.00243 -0.00473 -0.00717 -1.08647 D64 1.02669 -0.00013 -0.00305 -0.00291 -0.00597 1.02072 D65 3.05217 -0.00008 -0.00271 -0.00364 -0.00635 3.04582 D66 -1.13314 -0.00001 -0.00074 -0.00039 -0.00112 -1.13427 D67 3.02921 -0.00006 -0.00009 -0.00068 -0.00078 3.02844 D68 0.98087 0.00000 -0.00073 0.00068 -0.00005 0.98082 D69 0.91374 0.00015 0.00016 0.00284 0.00300 0.91674 D70 -1.20708 0.00010 0.00080 0.00255 0.00335 -1.20374 D71 3.02775 0.00016 0.00017 0.00391 0.00408 3.03183 D72 3.01906 0.00008 -0.00038 0.00373 0.00336 3.02242 D73 0.89823 0.00003 0.00027 0.00343 0.00371 0.90194 D74 -1.15011 0.00009 -0.00036 0.00480 0.00444 -1.14568 D75 1.03239 0.00012 0.00131 0.01041 0.01172 1.04411 D76 -3.09597 0.00026 0.00066 0.02045 0.02104 -3.07493 D77 -0.98253 -0.00016 -0.00057 0.01175 0.01115 -0.97137 D78 -3.11393 0.00006 0.00073 0.00855 0.00930 -3.10463 D79 -0.95911 0.00020 0.00008 0.01860 0.01862 -0.94049 D80 1.15434 -0.00022 -0.00115 0.00989 0.00873 1.16307 D81 -1.02326 0.00001 0.00007 0.01018 0.01026 -1.01300 D82 1.13156 0.00014 -0.00059 0.02022 0.01959 1.15115 D83 -3.03818 -0.00028 -0.00182 0.01152 0.00970 -3.02848 D84 -1.03893 -0.00020 -0.00156 -0.01173 -0.01328 -1.05221 D85 1.10923 -0.00024 -0.00167 -0.01409 -0.01576 1.09347 D86 3.13071 0.00000 -0.00139 -0.00948 -0.01086 3.11984 D87 2.93817 -0.00034 -0.00072 -0.01878 -0.01953 2.91864 D88 -1.19685 -0.00038 -0.00084 -0.02114 -0.02200 -1.21886 D89 0.82462 -0.00014 -0.00055 -0.01653 -0.01711 0.80751 D90 0.98317 0.00001 -0.00086 -0.01424 -0.01511 0.96807 D91 3.13133 -0.00004 -0.00097 -0.01660 -0.01758 3.11375 D92 -1.13038 0.00020 -0.00069 -0.01199 -0.01269 -1.14306 D93 -2.83657 0.00009 0.00088 0.02056 0.02148 -2.81509 D94 -0.76086 0.00011 0.00096 0.02217 0.02313 -0.73773 D95 1.32367 0.00004 0.00103 0.01956 0.02062 1.34428 D96 -0.60661 0.00011 0.00002 0.02550 0.02556 -0.58105 D97 1.46910 0.00014 0.00010 0.02711 0.02721 1.49631 D98 -2.72956 0.00006 0.00017 0.02449 0.02470 -2.70486 D99 1.33577 0.00025 0.00190 0.02655 0.02844 1.36421 D100 -2.87171 0.00028 0.00198 0.02815 0.03009 -2.84162 D101 -0.78718 0.00020 0.00205 0.02554 0.02758 -0.75960 D102 0.95683 0.00001 0.00096 0.00207 0.00301 0.95984 D103 3.10247 0.00013 0.00108 0.00200 0.00308 3.10555 D104 -1.14115 0.00005 0.00087 0.00154 0.00241 -1.13874 D105 -1.22393 -0.00013 0.00040 0.00157 0.00195 -1.22199 D106 0.92170 -0.00001 0.00053 0.00149 0.00202 0.92372 D107 2.96127 -0.00009 0.00031 0.00103 0.00135 2.96262 D108 2.89017 -0.00016 0.00068 0.00167 0.00229 2.89246 D109 -1.24738 -0.00004 0.00080 0.00160 0.00237 -1.24501 D110 0.79219 -0.00011 0.00059 0.00114 0.00170 0.79389 D111 1.00006 -0.00016 0.00322 -0.01305 -0.00984 0.99023 D112 3.07102 0.00001 0.00371 -0.01119 -0.00748 3.06354 D113 -1.11855 -0.00002 0.00314 -0.01045 -0.00731 -1.12586 D114 3.13089 -0.00001 0.00265 -0.01537 -0.01274 3.11815 D115 -1.08134 0.00016 0.00314 -0.01351 -0.01038 -1.09172 D116 1.01228 0.00013 0.00257 -0.01277 -0.01022 1.00206 D117 -0.92095 -0.00019 0.00256 -0.01770 -0.01513 -0.93608 D118 1.15001 -0.00002 0.00305 -0.01584 -0.01277 1.13724 D119 -3.03956 -0.00005 0.00248 -0.01510 -0.01261 -3.05217 D120 -0.71774 0.00015 0.00099 0.00088 0.00190 -0.71584 D121 1.30773 0.00017 0.00192 0.00131 0.00323 1.31096 D122 -2.88016 0.00008 0.00168 -0.00093 0.00076 -2.87940 D123 -2.74184 0.00012 0.00193 0.00313 0.00512 -2.73673 D124 -0.71637 0.00014 0.00286 0.00357 0.00645 -0.70993 D125 1.37892 0.00005 0.00263 0.00133 0.00397 1.38290 D126 1.36100 0.00032 0.00213 0.00548 0.00763 1.36863 D127 -2.89671 0.00034 0.00306 0.00591 0.00896 -2.88775 D128 -0.80142 0.00025 0.00282 0.00367 0.00649 -0.79493 D129 -0.93039 -0.00009 0.00007 0.00496 0.00504 -0.92534 D130 -3.05697 -0.00017 -0.00019 0.00397 0.00379 -3.05317 D131 1.21133 -0.00018 0.00018 0.00365 0.00383 1.21516 D132 -3.08673 0.00012 0.00020 0.00683 0.00703 -3.07970 D133 1.06987 0.00005 -0.00006 0.00584 0.00578 1.07565 D134 -0.94502 0.00004 0.00031 0.00552 0.00582 -0.93919 D135 1.16780 0.00001 0.00035 0.00518 0.00553 1.17333 D136 -0.95878 -0.00007 0.00009 0.00419 0.00428 -0.95450 D137 -2.97367 -0.00008 0.00046 0.00387 0.00432 -2.96935 D138 0.36035 0.00009 -0.00094 0.01588 0.01492 0.37527 D139 2.48385 0.00006 -0.00135 0.01853 0.01716 2.50101 D140 -1.74569 0.00019 -0.00082 0.01882 0.01799 -1.72770 D141 -1.65048 -0.00002 -0.00234 0.01676 0.01442 -1.63606 D142 0.47302 -0.00005 -0.00275 0.01941 0.01666 0.48968 D143 2.52666 0.00008 -0.00223 0.01970 0.01749 2.54415 D144 2.48531 0.00029 -0.00060 0.01804 0.01742 2.50273 D145 -1.67437 0.00026 -0.00101 0.02069 0.01966 -1.65471 D146 0.37927 0.00039 -0.00049 0.02097 0.02049 0.39976 D147 -3.01143 -0.00025 0.00075 -0.01503 -0.01430 -3.02572 D148 1.21210 -0.00034 0.00083 -0.01735 -0.01651 1.19559 D149 -0.93212 -0.00014 0.00177 -0.01719 -0.01540 -0.94752 D150 0.15007 -0.00008 0.00058 -0.02520 -0.02465 0.12542 D151 -1.92498 -0.00006 0.00109 -0.02677 -0.02567 -1.95065 D152 2.27340 -0.00010 0.00054 -0.02468 -0.02416 2.24924 D153 -1.96768 0.00000 0.00112 -0.02695 -0.02583 -1.99351 D154 2.24046 0.00002 0.00164 -0.02851 -0.02685 2.21360 D155 0.15565 -0.00001 0.00108 -0.02642 -0.02535 0.13030 D156 2.22126 -0.00004 0.00185 -0.02885 -0.02703 2.19424 D157 0.14622 -0.00002 0.00236 -0.03042 -0.02805 0.11817 D158 -1.93859 -0.00005 0.00180 -0.02833 -0.02654 -1.96513 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.104383 0.001800 NO RMS Displacement 0.013735 0.001200 NO Predicted change in Energy=-1.052748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034299 0.007332 -0.026931 2 6 0 0.036256 -0.015805 1.491541 3 6 0 1.265710 -0.051409 2.165568 4 6 0 1.355065 -0.059898 3.552475 5 6 0 0.174938 -0.037414 4.299079 6 6 0 -1.059693 -0.002078 3.648127 7 6 0 -1.153408 0.015195 2.247509 8 6 0 -2.524260 0.008624 1.560829 9 6 0 -2.430320 0.480589 0.084501 10 6 0 -1.334186 -0.313117 -0.635375 11 1 0 -1.325700 -0.080083 -1.706561 12 1 0 -1.546538 -1.388532 -0.546918 13 1 0 -2.129100 1.539570 0.075593 14 6 0 -3.814622 0.355887 -0.556539 15 6 0 -4.892093 1.210415 0.161757 16 6 0 -4.996455 0.733919 1.618813 17 6 0 -3.629029 0.769686 2.333837 18 1 0 -3.757544 0.334746 3.330982 19 1 0 -3.309641 1.806822 2.494993 20 1 0 -5.723973 1.338373 2.174426 21 1 0 -5.374877 -0.299234 1.628213 22 6 0 -4.612553 2.729146 0.115070 23 1 0 -4.507984 3.102850 -0.907805 24 1 0 -5.449289 3.267635 0.568735 25 1 0 -3.702006 2.998679 0.657184 26 6 0 -6.112516 0.890714 -0.726642 27 6 0 -5.550715 0.902845 -2.181255 28 6 0 -4.014568 0.671306 -2.053512 29 1 0 -3.458800 1.571845 -2.338570 30 1 0 -3.659222 -0.136153 -2.700982 31 1 0 -6.028703 0.132892 -2.797150 32 1 0 -5.779789 1.869857 -2.640616 33 1 0 -6.454693 -0.127292 -0.479032 34 8 0 -7.173528 1.813404 -0.497387 35 1 0 -7.944993 1.505924 -0.997583 36 1 0 -4.124578 -0.694864 -0.419338 37 1 0 -2.851231 -1.045399 1.515326 38 1 0 -1.962527 0.007342 4.253268 39 8 0 0.286519 -0.053347 5.664826 40 1 0 -0.603064 -0.031436 6.050395 41 1 0 2.312327 -0.088388 4.062324 42 1 0 2.182558 -0.074204 1.579965 43 1 0 0.350036 1.003329 -0.373527 44 1 0 0.791661 -0.691057 -0.405291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518650 0.000000 3 C 2.515328 1.402546 0.000000 4 C 3.815900 2.447172 1.389809 0.000000 5 C 4.328527 2.811044 2.396216 1.396648 0.000000 6 C 3.834444 2.419123 2.758245 2.417344 1.396174 7 C 2.565890 1.409876 2.421422 2.828606 2.444629 8 C 3.011180 2.561571 3.838384 4.361252 3.845231 9 C 2.512118 2.882737 4.274869 5.162181 4.981803 10 C 1.531549 2.547603 3.830566 4.983401 5.167428 11 H 2.162959 3.476624 4.659357 5.902912 6.190432 12 H 2.172065 2.923172 4.129675 5.195151 5.317207 13 H 2.653028 3.018753 4.292312 5.175559 5.062934 14 C 3.900790 4.377448 5.778021 6.616838 6.296690 15 C 5.074677 5.249817 6.597424 7.220641 6.659528 16 C 5.342742 5.089840 6.334856 6.686629 5.875550 17 C 4.424294 3.841976 4.965983 5.197546 4.357035 18 H 5.075515 4.230762 5.171111 5.132599 4.066955 19 H 4.558530 3.940039 4.949280 5.134432 4.335691 20 H 6.306769 5.956541 7.126517 7.346221 6.419041 21 H 5.665039 5.420275 6.666901 7.003727 6.164618 22 C 5.387176 5.571432 6.818357 7.430140 6.933963 23 H 5.566911 6.011072 7.261578 8.017008 7.674806 24 H 6.407349 6.459393 7.658795 8.140910 7.514701 25 H 4.834888 4.874204 6.021333 6.581152 6.124700 26 C 6.249263 6.599206 7.980645 8.659057 8.102553 27 C 6.052720 6.748896 8.140584 9.027310 8.698386 28 C 4.576157 5.426666 6.797374 7.797097 7.642622 29 H 4.471366 5.422712 6.726307 7.780764 7.736417 30 H 4.562152 5.590018 6.924265 8.015898 7.981941 31 H 6.667074 7.429584 8.824455 9.740377 9.427123 32 H 6.641082 7.379487 8.742410 9.642846 9.341083 33 H 6.506114 6.784395 8.161145 8.789193 8.172541 34 O 7.445535 7.699535 9.043760 9.625360 8.968365 35 H 8.176615 8.497749 9.862447 10.471194 9.816812 36 H 4.235955 4.628728 6.012568 6.797424 6.417284 37 H 3.437016 3.065651 4.284861 4.776412 4.233558 38 H 4.723073 3.409224 3.844926 3.391467 2.138424 39 O 5.697666 4.180950 3.633680 2.367248 1.370390 40 H 6.110780 4.603490 4.310986 3.174065 1.916359 41 H 4.681942 3.434339 2.166670 1.084946 2.151066 42 H 2.683987 2.148916 1.088146 2.139099 3.380159 43 H 1.100831 2.148388 2.897919 4.189753 4.790309 44 H 1.097498 2.150483 2.691317 4.047184 4.789436 6 7 8 9 10 6 C 0.000000 7 C 1.403855 0.000000 8 C 2.549879 1.533235 0.000000 9 C 3.848508 2.554545 1.552778 0.000000 10 C 4.303543 2.907145 2.518553 1.532874 0.000000 11 H 5.361858 3.958969 3.481415 2.177715 1.096274 12 H 4.444960 3.151797 2.711196 2.161799 1.099743 13 H 4.035258 2.827174 2.169302 1.101024 2.137712 14 C 5.039542 3.880827 2.503772 1.530612 2.570281 15 C 5.320921 4.444849 3.001389 2.568841 3.951617 16 C 4.489755 3.959903 2.577045 3.000556 4.426044 17 C 2.987384 2.589480 1.548312 2.565149 3.905764 18 H 2.737230 2.838582 2.181922 3.510332 4.693014 19 H 3.108713 2.814341 2.173246 2.888351 4.265650 20 H 5.071894 4.758803 3.518934 3.993962 5.467416 21 H 4.773800 4.278223 2.867984 3.414906 4.631545 22 C 5.706565 4.886564 3.721884 3.133541 4.535000 23 H 6.502907 5.544619 4.427589 3.489644 4.670765 24 H 6.280304 5.643690 4.490122 4.137183 5.586210 25 H 4.993204 4.233871 3.338276 2.878529 4.271449 26 C 6.742900 5.848492 4.345824 3.792719 4.928486 27 C 7.414165 6.303823 4.895125 3.879280 4.652679 28 C 6.457044 5.207255 3.965303 2.667830 3.188205 29 H 6.638786 5.363778 4.303758 2.849541 3.311788 30 H 6.861976 5.548836 4.412724 3.106362 3.115099 31 H 8.139464 7.016477 5.593617 4.623112 5.187551 32 H 8.082805 6.981185 5.631589 4.535997 5.343197 33 H 6.793757 5.963049 4.430328 4.108852 5.126262 34 O 7.606591 6.856373 5.395292 4.961150 6.216032 35 H 8.441803 7.673234 6.178327 5.712603 6.866067 36 H 5.139819 4.055133 2.641396 2.122746 2.824658 37 H 2.974385 2.131561 1.104511 2.133791 2.731882 38 H 1.086919 2.162823 2.750414 4.221541 4.939265 39 O 2.425282 3.708927 4.974647 6.229473 6.510507 40 H 2.445458 3.842785 4.883524 6.260425 6.731524 41 H 3.398460 3.913515 5.446050 6.216069 5.951129 42 H 3.846387 3.403275 4.707586 4.880866 4.163208 43 H 4.378571 3.179086 3.604546 2.865908 2.153648 44 H 4.509147 3.364437 3.917974 3.463209 2.171406 11 12 13 14 15 11 H 0.000000 12 H 1.762266 0.000000 13 H 2.538661 3.049701 0.000000 14 C 2.776212 2.861345 2.154456 0.000000 15 C 4.227903 4.295287 2.783864 1.551488 0.000000 16 C 5.019478 4.593160 3.354449 2.504356 1.536539 17 C 4.727817 4.158536 2.818187 2.925739 2.550981 18 H 5.609170 4.785012 3.834187 3.887998 3.478216 19 H 5.014927 4.751004 2.705291 3.416441 2.881640 20 H 6.034806 5.682665 4.167577 3.474057 2.181566 21 H 5.250198 4.535851 4.040656 2.763462 2.159309 22 C 4.691856 5.176287 2.753941 2.592318 1.544948 23 H 4.571215 5.391931 3.011645 2.854811 2.207445 24 H 5.778250 6.177057 3.775322 3.523728 2.169851 25 H 4.551142 5.034235 2.222899 2.910354 2.204460 26 C 4.981596 5.106409 4.114875 2.365437 1.543014 27 C 4.363741 4.894374 4.148039 2.439853 2.453179 28 C 2.813357 3.550202 2.973544 1.542853 2.442971 29 H 2.770995 3.953555 2.756325 2.186503 2.904583 30 H 2.537192 3.266784 3.585902 2.205649 3.395364 31 H 4.832493 5.241000 5.043640 3.157882 3.347846 32 H 4.951125 5.737690 4.562282 3.239964 3.012667 33 H 5.274052 5.068068 4.668704 2.685041 2.154481 34 O 6.264543 6.474401 5.084245 3.661981 2.450104 35 H 6.843472 7.037130 5.914174 4.310112 3.278962 36 H 3.141436 2.672778 3.036377 1.104072 2.134676 37 H 3.693188 2.464308 3.045713 2.680364 3.329560 38 H 5.994394 5.016303 4.452914 5.165848 5.173993 39 O 7.545682 6.612759 6.293816 7.462722 7.661520 40 H 7.790696 6.801205 6.363577 7.356338 7.390130 41 H 6.820215 6.150311 6.186319 7.685752 8.294877 42 H 4.807199 4.489682 4.843325 6.380893 7.328865 43 H 2.399760 3.057460 2.575922 4.218655 5.273455 44 H 2.559259 2.444117 3.706452 4.726184 6.020150 16 17 18 19 20 16 C 0.000000 17 C 1.543500 0.000000 18 H 2.150759 1.095439 0.000000 19 H 2.182694 1.097101 1.751143 0.000000 20 H 1.096974 2.176605 2.492336 2.480163 0.000000 21 H 1.100317 2.165290 2.432513 3.074408 1.761243 22 C 2.527756 3.119251 4.099546 2.865710 2.722214 23 H 3.497748 4.089555 5.117898 3.833373 3.753952 24 H 2.779827 3.559309 4.369651 3.228396 2.525024 25 H 2.780192 2.790143 3.774761 2.225312 3.024399 26 C 2.602179 3.943208 4.724332 4.367413 2.961006 27 C 3.843990 4.908835 5.824342 5.263733 4.380828 28 C 3.801842 4.405355 5.401122 4.740804 4.608959 29 H 4.327515 4.743820 5.810636 4.841570 5.054963 30 H 4.604981 5.115746 6.051116 5.558374 5.496092 31 H 4.574659 5.700085 6.538572 6.180787 5.124706 32 H 4.477355 5.530039 6.488916 5.699131 4.844607 33 H 2.696127 4.086707 4.690874 4.740989 3.118167 34 O 3.222303 4.654960 5.339643 4.887127 3.076597 35 H 4.016889 5.501631 6.135378 5.811637 3.875905 36 H 2.637357 3.157601 3.906368 3.926306 3.663295 37 H 2.789027 2.137630 2.454141 3.050418 3.790703 38 H 4.083257 2.653792 2.044478 2.853835 4.499079 39 O 6.700733 5.206187 4.685284 5.142026 7.088427 40 H 6.287016 4.859122 4.180913 4.831732 6.566828 41 H 7.750176 6.246893 6.128395 6.136356 8.377465 42 H 7.224459 5.920728 6.206296 5.877056 8.053695 43 H 5.712002 4.818440 5.571589 4.718818 6.595294 44 H 6.295224 5.401768 5.975557 5.609967 7.295685 21 22 23 24 25 21 H 0.000000 22 C 3.470133 0.000000 23 H 4.330943 1.094012 0.000000 24 H 3.721638 1.093577 1.758801 0.000000 25 H 3.823301 1.093450 1.763418 1.770073 0.000000 26 C 2.739604 2.517578 2.738775 2.787046 3.488417 27 C 3.998495 3.080362 2.747542 3.628356 3.983338 28 C 4.043203 3.048777 2.732858 3.959234 3.586396 29 H 4.786195 2.948024 2.343471 3.910266 3.327094 30 H 4.659613 4.129035 3.798293 5.047887 4.594158 31 H 4.494225 4.150548 3.834432 4.635895 5.055560 32 H 4.805394 3.113620 2.477983 3.516099 4.057945 33 H 2.374036 3.450460 3.795701 3.692450 4.317403 34 O 3.495220 2.787881 2.989355 2.494876 3.845696 35 H 4.093763 3.720138 3.790945 3.433004 4.792652 36 H 2.431509 3.499651 3.848147 4.293314 3.870365 37 H 2.634064 4.394333 5.081768 5.123300 4.220757 38 H 4.316137 5.617431 6.534386 6.030158 4.990561 39 O 6.957450 7.908410 8.726300 8.360535 7.092225 40 H 6.511345 7.676255 8.572555 8.026105 6.918942 41 H 8.066130 8.454186 9.022351 9.149357 7.569488 42 H 7.560939 7.495213 7.813196 8.392590 6.702405 43 H 6.203085 5.276784 5.319191 6.296595 4.632799 44 H 6.504987 6.416704 6.537009 7.454490 5.910672 26 27 28 29 30 26 C 0.000000 27 C 1.559380 0.000000 28 C 2.492009 1.558741 0.000000 29 H 3.178751 2.201912 1.095950 0.000000 30 H 3.312269 2.219770 1.094294 1.757489 0.000000 31 H 2.206428 1.095732 2.213510 2.980820 2.386645 32 H 2.175483 1.094806 2.212966 2.359457 2.919679 33 H 1.102149 2.185388 3.011802 3.914118 3.570965 34 O 1.424662 2.509592 3.702019 4.153013 4.583334 35 H 1.951887 2.738129 4.154493 4.682790 4.895489 36 H 2.561326 2.773246 2.132850 3.043794 2.394705 37 H 4.405784 4.974694 4.127595 4.698045 4.388261 38 H 6.542344 7.421597 6.665373 6.938216 7.159676 39 O 9.093391 9.825914 8.865507 8.984599 9.249999 40 H 8.782520 9.649466 8.820744 9.005580 9.270257 41 H 9.740165 10.089214 8.832338 8.776886 9.022416 42 H 8.663704 8.654762 7.222349 7.063237 7.242703 43 H 6.473171 6.172263 4.688535 4.323405 4.773847 44 H 7.090340 6.776452 5.260466 5.188902 5.038698 31 32 33 34 35 31 H 0.000000 32 H 1.761678 0.000000 33 H 2.371251 3.019362 0.000000 34 O 3.069798 2.557172 2.069629 0.000000 35 H 2.965776 2.742282 2.270966 0.969483 0.000000 36 H 3.156717 3.775129 2.398986 3.948873 4.446730 37 H 5.484720 5.860634 4.219635 5.559319 6.226586 38 H 8.139899 8.097289 6.526281 7.279088 8.099820 39 O 10.560386 10.463230 9.121206 9.854437 10.704055 40 H 10.379963 10.293060 8.768362 9.457689 10.292783 41 H 10.801580 10.688614 9.873503 10.695290 11.548034 42 H 9.307354 9.219092 8.879436 9.768051 10.569193 43 H 6.878948 6.592823 6.898823 7.568063 8.333639 44 H 7.274424 7.398575 7.268625 8.350153 9.028104 36 37 38 39 40 36 H 0.000000 37 H 2.342480 0.000000 38 H 5.196230 3.065026 0.000000 39 O 7.542305 5.296035 2.656009 0.000000 40 H 7.395853 5.162289 2.253732 0.969794 0.000000 41 H 7.866819 5.836557 4.280187 2.583242 3.529189 42 H 6.645480 5.127030 4.933045 4.503498 5.267473 43 H 4.786244 4.244192 5.267558 6.130441 6.576163 44 H 4.916261 4.133400 5.456692 6.124391 6.637488 41 42 43 44 41 H 0.000000 42 H 2.485789 0.000000 43 H 4.971841 2.887101 0.000000 44 H 4.757648 2.501269 1.751281 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.580497 2.448097 0.196710 2 6 0 2.467941 1.219278 0.103186 3 6 0 3.843009 1.358652 0.341722 4 6 0 4.720959 0.282492 0.290243 5 6 0 4.212416 -0.981773 -0.015768 6 6 0 2.846679 -1.142718 -0.256936 7 6 0 1.955761 -0.059422 -0.197391 8 6 0 0.468331 -0.259147 -0.511192 9 6 0 -0.397107 0.907070 0.038420 10 6 0 0.195426 2.243055 -0.423915 11 1 0 -0.460768 3.076046 -0.145794 12 1 0 0.266563 2.248735 -1.521340 13 1 0 -0.348517 0.888924 1.138221 14 6 0 -1.848009 0.684243 -0.395177 15 6 0 -2.437288 -0.651161 0.130713 16 6 0 -1.590532 -1.806664 -0.424959 17 6 0 -0.094486 -1.637169 -0.085092 18 1 0 0.458695 -2.439804 -0.584847 19 1 0 0.071141 -1.779509 0.990054 20 1 0 -1.952228 -2.770713 -0.046624 21 1 0 -1.704740 -1.836348 -1.518930 22 6 0 -2.508493 -0.734034 1.671793 23 1 0 -3.084914 0.087366 2.107572 24 1 0 -3.004652 -1.663729 1.964031 25 1 0 -1.517064 -0.719391 2.132756 26 6 0 -3.867364 -0.546835 -0.439279 27 6 0 -4.267614 0.944216 -0.219661 28 6 0 -2.931619 1.732930 -0.068924 29 1 0 -2.813253 2.108904 0.953690 30 1 0 -2.883539 2.602411 -0.731623 31 1 0 -4.870261 1.319838 -1.054140 32 1 0 -4.886065 1.015245 0.680934 33 1 0 -3.817076 -0.752799 -1.520845 34 8 0 -4.739514 -1.488038 0.179713 35 1 0 -5.589377 -1.452858 -0.285468 36 1 0 -1.830482 0.591792 -1.495231 37 1 0 0.366802 -0.211936 -1.610014 38 1 0 2.478718 -2.136112 -0.500174 39 8 0 5.097052 -2.027079 -0.067943 40 1 0 4.609921 -2.836952 -0.285454 41 1 0 5.783048 0.403302 0.475930 42 1 0 4.235804 2.346354 0.574571 43 1 0 1.455566 2.723864 1.255093 44 1 0 2.085328 3.301658 -0.273481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8042276 0.1861804 0.1591947 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1618.5141403100 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.62D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 -0.000124 -0.000127 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -850.816029490 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000170120 -0.000147249 0.000197232 2 6 -0.000424499 0.000002991 0.000457167 3 6 -0.000230541 -0.000018863 0.000868846 4 6 -0.000490543 0.000044520 -0.001063758 5 6 -0.000722967 0.000075134 -0.000564610 6 6 0.001088840 -0.000093472 0.000054722 7 6 0.000252088 0.000014644 -0.000380813 8 6 0.000275906 0.000024437 0.000240135 9 6 0.000011125 0.000081523 -0.000184826 10 6 0.000102115 0.000102695 0.000235593 11 1 0.000044339 0.000045420 -0.000231374 12 1 -0.000033085 -0.000169701 0.000027970 13 1 0.000080265 0.000006806 -0.000025276 14 6 -0.000508375 -0.000362638 0.000104501 15 6 0.000236198 0.000287407 -0.000379084 16 6 0.000329240 -0.000075815 -0.000000626 17 6 -0.000003526 0.000013144 -0.000247825 18 1 -0.000044218 -0.000173591 0.000253497 19 1 0.000074347 0.000153518 0.000055642 20 1 -0.000115497 0.000138372 0.000147313 21 1 -0.000065319 -0.000113607 0.000053461 22 6 -0.000079287 -0.000082984 -0.000028056 23 1 0.000188426 -0.000085909 -0.000465314 24 1 -0.000104539 -0.000007380 0.000087624 25 1 0.000021275 0.000040696 0.000022946 26 6 0.000160944 0.000303846 -0.000188713 27 6 -0.000259443 -0.000399682 0.000460460 28 6 -0.000285362 0.000967824 0.000491819 29 1 0.000114654 0.000381307 -0.000345685 30 1 0.000015690 -0.000325098 0.000100083 31 1 -0.000217889 -0.000022186 -0.000201394 32 1 0.000225420 0.000298169 0.000044553 33 1 -0.000056889 -0.000267045 0.000150304 34 8 -0.000120850 -0.000685917 -0.000088034 35 1 0.000364382 0.000293882 -0.000113331 36 1 -0.000009379 -0.000222296 0.000025288 37 1 0.000123944 -0.000144142 0.000118737 38 1 -0.000280691 0.000068447 0.000134153 39 8 0.000050561 -0.000012764 0.000273314 40 1 0.000011111 0.000023445 -0.000068792 41 1 0.000161510 -0.000046304 0.000243529 42 1 0.000132873 -0.000040468 -0.000170575 43 1 -0.000020069 0.000253987 0.000044556 44 1 0.000177834 -0.000125107 -0.000145362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088840 RMS 0.000281673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958342 RMS 0.000149028 Search for a local minimum. Step number 4 out of a maximum of 264 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= -9.70D-05 DEPred=-1.05D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.4270D+00 4.5690D-01 Trust test= 9.22D-01 RLast= 1.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00248 0.00448 0.00499 0.00609 Eigenvalues --- 0.00735 0.01181 0.01350 0.01473 0.01628 Eigenvalues --- 0.01679 0.02010 0.02214 0.02314 0.02468 Eigenvalues --- 0.02733 0.02795 0.02827 0.02845 0.02862 Eigenvalues --- 0.02879 0.03082 0.03255 0.03485 0.03599 Eigenvalues --- 0.03876 0.04031 0.04343 0.04447 0.04514 Eigenvalues --- 0.04593 0.04798 0.04864 0.05005 0.05089 Eigenvalues --- 0.05178 0.05241 0.05365 0.05527 0.05531 Eigenvalues --- 0.05582 0.05662 0.05843 0.05932 0.06227 Eigenvalues --- 0.06891 0.07037 0.07175 0.07252 0.07905 Eigenvalues --- 0.07929 0.08181 0.08333 0.08503 0.09514 Eigenvalues --- 0.10014 0.11105 0.11593 0.11818 0.13377 Eigenvalues --- 0.13809 0.15232 0.15534 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16028 0.16138 Eigenvalues --- 0.16886 0.18388 0.18603 0.19409 0.21064 Eigenvalues --- 0.22113 0.22426 0.23101 0.24548 0.24752 Eigenvalues --- 0.24903 0.25991 0.26662 0.27138 0.27629 Eigenvalues --- 0.27889 0.28040 0.28213 0.28289 0.28629 Eigenvalues --- 0.28762 0.29160 0.29808 0.30521 0.31764 Eigenvalues --- 0.31784 0.31903 0.31956 0.31970 0.31982 Eigenvalues --- 0.31986 0.31996 0.32008 0.32012 0.32017 Eigenvalues --- 0.32063 0.32087 0.32136 0.32178 0.32217 Eigenvalues --- 0.32287 0.32514 0.32641 0.33292 0.33309 Eigenvalues --- 0.33877 0.44520 0.47633 0.50188 0.52743 Eigenvalues --- 0.53145 0.54052 0.55175 0.56685 0.59304 Eigenvalues --- 0.59428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.51069652D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95217 0.04783 Iteration 1 RMS(Cart)= 0.00953586 RMS(Int)= 0.00006192 Iteration 2 RMS(Cart)= 0.00007699 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86983 0.00001 0.00008 -0.00092 -0.00084 2.86899 R2 2.89421 -0.00002 0.00007 -0.00060 -0.00053 2.89368 R3 2.08027 0.00021 -0.00003 0.00080 0.00077 2.08104 R4 2.07397 0.00025 -0.00005 0.00106 0.00101 2.07498 R5 2.65043 -0.00023 -0.00008 0.00072 0.00063 2.65106 R6 2.66428 -0.00069 -0.00009 -0.00024 -0.00033 2.66395 R7 2.62636 -0.00079 -0.00001 -0.00088 -0.00089 2.62547 R8 2.05630 0.00021 -0.00004 0.00087 0.00083 2.05712 R9 2.63928 -0.00016 -0.00010 0.00099 0.00089 2.64017 R10 2.05025 0.00026 0.00000 0.00061 0.00061 2.05086 R11 2.63839 -0.00096 0.00004 -0.00163 -0.00159 2.63680 R12 2.58966 0.00021 -0.00008 0.00112 0.00104 2.59070 R13 2.65290 -0.00022 -0.00017 0.00145 0.00129 2.65419 R14 2.05398 0.00031 0.00006 0.00025 0.00031 2.05429 R15 2.89739 -0.00046 0.00001 -0.00154 -0.00153 2.89586 R16 2.93432 0.00011 -0.00018 0.00224 0.00206 2.93638 R17 2.92589 -0.00004 -0.00012 0.00048 0.00038 2.92626 R18 2.08722 0.00010 -0.00001 0.00029 0.00028 2.08751 R19 2.89671 0.00002 0.00012 -0.00067 -0.00055 2.89616 R20 2.08063 0.00003 -0.00006 0.00054 0.00048 2.08112 R21 2.89244 0.00023 0.00017 -0.00039 -0.00022 2.89222 R22 2.07166 0.00024 -0.00004 0.00087 0.00083 2.07249 R23 2.07821 0.00017 -0.00004 0.00076 0.00071 2.07893 R24 2.93189 -0.00038 -0.00010 -0.00019 -0.00030 2.93159 R25 2.91557 0.00001 0.00007 -0.00005 0.00003 2.91560 R26 2.08639 0.00022 -0.00005 0.00102 0.00097 2.08736 R27 2.90364 0.00027 0.00010 0.00015 0.00025 2.90388 R28 2.91953 -0.00012 -0.00023 0.00163 0.00140 2.92093 R29 2.91587 -0.00005 -0.00003 -0.00039 -0.00043 2.91544 R30 2.91679 -0.00003 -0.00006 0.00007 0.00002 2.91681 R31 2.07298 0.00023 0.00000 0.00049 0.00049 2.07347 R32 2.07930 0.00013 -0.00002 0.00048 0.00046 2.07976 R33 2.07008 0.00031 0.00001 0.00066 0.00067 2.07075 R34 2.07322 0.00017 -0.00001 0.00046 0.00045 2.07367 R35 2.06738 0.00042 0.00001 0.00102 0.00103 2.06842 R36 2.06656 0.00011 -0.00003 0.00041 0.00039 2.06695 R37 2.06632 0.00004 0.00001 -0.00015 -0.00013 2.06619 R38 2.94680 -0.00053 0.00001 -0.00194 -0.00194 2.94486 R39 2.08276 0.00030 -0.00002 0.00097 0.00095 2.08371 R40 2.69222 -0.00047 0.00005 -0.00128 -0.00123 2.69099 R41 2.94559 -0.00018 -0.00002 0.00013 0.00012 2.94572 R42 2.07063 0.00022 -0.00001 0.00055 0.00055 2.07118 R43 2.06888 0.00020 -0.00005 0.00086 0.00081 2.06970 R44 2.07105 0.00046 0.00001 0.00110 0.00111 2.07216 R45 2.06792 0.00018 -0.00004 0.00074 0.00070 2.06861 R46 1.83206 -0.00032 -0.00008 0.00037 0.00029 1.83235 R47 1.83265 -0.00004 -0.00001 -0.00003 -0.00004 1.83261 A1 1.97707 -0.00003 0.00001 -0.00004 -0.00003 1.97704 A2 1.90522 -0.00005 0.00002 -0.00129 -0.00127 1.90396 A3 1.91147 0.00005 -0.00006 0.00145 0.00139 1.91286 A4 1.89706 0.00004 -0.00003 -0.00025 -0.00028 1.89678 A5 1.92464 -0.00003 0.00001 0.00036 0.00037 1.92501 A6 1.84344 0.00002 0.00005 -0.00028 -0.00023 1.84320 A7 2.07377 0.00000 0.00003 0.00005 0.00008 2.07386 A8 2.13496 0.00006 -0.00003 -0.00001 -0.00005 2.13491 A9 2.07436 -0.00006 0.00000 -0.00006 -0.00007 2.07429 A10 2.13659 -0.00005 -0.00003 0.00005 0.00002 2.13661 A11 2.07202 -0.00005 0.00010 -0.00130 -0.00120 2.07082 A12 2.07458 0.00010 -0.00007 0.00125 0.00118 2.07576 A13 2.07034 0.00010 0.00006 -0.00028 -0.00022 2.07012 A14 2.12449 0.00009 -0.00017 0.00222 0.00206 2.12655 A15 2.08833 -0.00019 0.00010 -0.00194 -0.00184 2.08650 A16 2.09252 -0.00007 -0.00010 0.00078 0.00067 2.09319 A17 2.05304 0.00003 0.00014 -0.00135 -0.00122 2.05183 A18 2.13762 0.00004 -0.00003 0.00057 0.00054 2.13816 A19 2.12293 0.00003 0.00006 -0.00057 -0.00052 2.12242 A20 2.06595 0.00003 -0.00002 0.00057 0.00055 2.06650 A21 2.09429 -0.00006 -0.00004 0.00001 -0.00003 2.09426 A22 2.06958 0.00005 0.00001 0.00011 0.00012 2.06971 A23 2.11088 0.00012 0.00006 -0.00018 -0.00013 2.11075 A24 2.10187 -0.00017 -0.00007 -0.00001 -0.00007 2.10180 A25 1.95026 0.00006 0.00003 0.00077 0.00079 1.95105 A26 1.99572 -0.00006 -0.00016 0.00028 0.00012 1.99585 A27 1.86212 -0.00006 0.00007 -0.00188 -0.00181 1.86031 A28 1.94813 -0.00005 0.00004 -0.00047 -0.00043 1.94770 A29 1.84294 0.00005 -0.00008 0.00152 0.00144 1.84438 A30 1.85294 0.00006 0.00011 -0.00025 -0.00014 1.85280 A31 1.90963 -0.00010 -0.00004 0.00017 0.00014 1.90976 A32 1.89292 -0.00001 -0.00012 0.00030 0.00019 1.89311 A33 1.89517 -0.00003 0.00014 -0.00051 -0.00037 1.89479 A34 1.87400 -0.00003 -0.00007 -0.00008 -0.00015 1.87386 A35 1.99090 0.00015 0.00009 -0.00012 -0.00003 1.99087 A36 1.89906 0.00001 -0.00002 0.00027 0.00025 1.89932 A37 1.92201 -0.00008 0.00006 -0.00019 -0.00014 1.92188 A38 1.91430 0.00008 -0.00005 0.00024 0.00019 1.91449 A39 1.92323 -0.00006 -0.00006 0.00038 0.00032 1.92355 A40 1.93301 0.00001 0.00006 -0.00045 -0.00039 1.93262 A41 1.90761 0.00006 -0.00002 0.00018 0.00016 1.90777 A42 1.86289 -0.00001 0.00001 -0.00015 -0.00014 1.86275 A43 1.97069 0.00008 0.00014 0.00047 0.00061 1.97130 A44 2.10239 0.00011 -0.00010 0.00015 0.00006 2.10246 A45 1.85396 -0.00015 0.00007 0.00017 0.00024 1.85420 A46 1.81997 -0.00030 -0.00034 -0.00168 -0.00203 1.81794 A47 1.84594 0.00012 -0.00012 0.00212 0.00199 1.84793 A48 1.85330 0.00015 0.00036 -0.00095 -0.00060 1.85270 A49 1.89166 -0.00008 0.00014 0.00180 0.00194 1.89361 A50 1.98426 -0.00014 -0.00017 -0.00032 -0.00048 1.98378 A51 1.74021 0.00011 -0.00008 -0.00295 -0.00305 1.73716 A52 1.92388 0.00024 0.00010 0.00206 0.00216 1.92604 A53 2.01307 -0.00004 0.00009 -0.00073 -0.00062 2.01245 A54 1.90645 -0.00013 -0.00010 -0.00035 -0.00044 1.90601 A55 1.95188 0.00009 0.00002 0.00170 0.00171 1.95359 A56 1.93314 0.00001 0.00010 -0.00091 -0.00080 1.93233 A57 1.89931 -0.00001 -0.00001 -0.00006 -0.00007 1.89924 A58 1.91787 -0.00006 -0.00007 0.00003 -0.00004 1.91783 A59 1.89915 -0.00004 -0.00002 -0.00052 -0.00055 1.89860 A60 1.85977 0.00001 -0.00002 -0.00033 -0.00035 1.85943 A61 1.97085 -0.00001 -0.00011 0.00069 0.00057 1.97141 A62 1.92091 0.00000 0.00000 -0.00064 -0.00064 1.92027 A63 1.90741 -0.00002 0.00008 -0.00038 -0.00029 1.90711 A64 1.88446 0.00001 0.00001 -0.00034 -0.00033 1.88413 A65 1.92609 0.00002 0.00005 0.00033 0.00038 1.92647 A66 1.85020 0.00001 -0.00003 0.00032 0.00029 1.85049 A67 1.96204 -0.00030 -0.00002 -0.00179 -0.00182 1.96023 A68 1.91036 -0.00004 -0.00004 0.00031 0.00027 1.91063 A69 1.95844 0.00009 0.00018 -0.00133 -0.00115 1.95729 A70 1.86795 0.00021 -0.00006 0.00205 0.00200 1.86995 A71 1.87523 0.00006 0.00000 -0.00015 -0.00015 1.87508 A72 1.88609 0.00000 -0.00008 0.00118 0.00110 1.88719 A73 1.82400 -0.00003 -0.00005 -0.00296 -0.00307 1.82094 A74 1.88345 0.00001 0.00002 0.00083 0.00086 1.88430 A75 1.94143 0.00015 -0.00008 0.00177 0.00172 1.94315 A76 1.90562 0.00015 -0.00004 0.00163 0.00160 1.90722 A77 1.99696 -0.00025 0.00002 -0.00089 -0.00085 1.99611 A78 1.90799 -0.00002 0.00013 -0.00034 -0.00023 1.90777 A79 1.85193 -0.00005 -0.00002 -0.00203 -0.00210 1.84983 A80 1.94088 -0.00001 0.00000 0.00177 0.00179 1.94267 A81 1.89957 0.00006 0.00005 -0.00137 -0.00131 1.89826 A82 1.95152 0.00014 -0.00008 0.00333 0.00327 1.95479 A83 1.95174 -0.00017 0.00011 -0.00314 -0.00303 1.94870 A84 1.86873 0.00002 -0.00006 0.00131 0.00125 1.86998 A85 1.81069 0.00011 -0.00018 0.00128 0.00108 1.81177 A86 1.93332 0.00016 0.00004 0.00275 0.00280 1.93612 A87 1.96183 -0.00021 0.00006 -0.00314 -0.00308 1.95876 A88 1.93520 -0.00007 0.00000 -0.00004 -0.00005 1.93515 A89 1.96182 -0.00006 0.00003 -0.00102 -0.00097 1.96085 A90 1.86267 0.00006 0.00004 0.00024 0.00027 1.86294 A91 1.87989 0.00000 -0.00014 0.00135 0.00120 1.88109 A92 1.89788 -0.00011 -0.00016 0.00092 0.00075 1.89863 D1 2.88444 -0.00003 0.00034 -0.00529 -0.00496 2.87948 D2 -0.27223 -0.00005 0.00043 -0.00763 -0.00720 -0.27943 D3 -1.28243 -0.00004 0.00032 -0.00656 -0.00624 -1.28868 D4 1.84409 -0.00006 0.00041 -0.00889 -0.00849 1.83560 D5 0.72802 -0.00002 0.00035 -0.00682 -0.00646 0.72156 D6 -2.42865 -0.00003 0.00044 -0.00915 -0.00871 -2.43735 D7 0.80677 -0.00001 -0.00027 0.00369 0.00341 0.81018 D8 2.93836 0.00001 -0.00019 0.00315 0.00296 2.94132 D9 -1.29896 0.00001 -0.00025 0.00334 0.00309 -1.29587 D10 -1.31413 0.00005 -0.00029 0.00553 0.00524 -1.30889 D11 0.81746 0.00006 -0.00021 0.00500 0.00479 0.82225 D12 2.86333 0.00007 -0.00026 0.00518 0.00492 2.86825 D13 2.95595 0.00002 -0.00033 0.00582 0.00548 2.96143 D14 -1.19565 0.00003 -0.00025 0.00528 0.00503 -1.19062 D15 0.85022 0.00004 -0.00031 0.00547 0.00516 0.85538 D16 3.12928 -0.00004 0.00016 -0.00377 -0.00362 3.12566 D17 -0.01341 -0.00004 0.00019 -0.00406 -0.00387 -0.01728 D18 0.00223 -0.00003 0.00007 -0.00153 -0.00146 0.00078 D19 -3.14045 -0.00003 0.00010 -0.00181 -0.00171 3.14102 D20 -3.13563 0.00005 -0.00019 0.00473 0.00454 -3.13109 D21 0.05014 0.00005 -0.00035 0.00691 0.00656 0.05670 D22 -0.00912 0.00004 -0.00010 0.00240 0.00230 -0.00682 D23 -3.10653 0.00003 -0.00026 0.00457 0.00432 -3.10222 D24 0.00452 -0.00001 0.00002 -0.00068 -0.00066 0.00386 D25 3.14069 -0.00001 0.00004 -0.00064 -0.00060 3.14009 D26 -3.13598 -0.00001 -0.00002 -0.00039 -0.00041 -3.13638 D27 0.00019 -0.00001 0.00000 -0.00035 -0.00035 -0.00015 D28 -0.00420 0.00003 -0.00008 0.00197 0.00189 -0.00231 D29 3.13578 0.00002 -0.00001 0.00091 0.00090 3.13668 D30 -3.14048 0.00003 -0.00010 0.00191 0.00181 -3.13866 D31 -0.00050 0.00002 -0.00003 0.00085 0.00082 0.00032 D32 -0.00288 -0.00002 0.00005 -0.00106 -0.00101 -0.00389 D33 3.13375 0.00001 0.00000 0.00002 0.00003 3.13378 D34 3.14041 -0.00001 -0.00002 0.00005 0.00003 3.14044 D35 -0.00615 0.00002 -0.00007 0.00114 0.00107 -0.00508 D36 3.13805 -0.00001 0.00002 -0.00074 -0.00072 3.13733 D37 -0.00520 -0.00002 0.00010 -0.00183 -0.00174 -0.00694 D38 0.00960 -0.00002 0.00004 -0.00116 -0.00112 0.00848 D39 3.10724 0.00000 0.00020 -0.00333 -0.00312 3.10412 D40 -3.12696 -0.00005 0.00009 -0.00226 -0.00217 -3.12913 D41 -0.02931 -0.00003 0.00025 -0.00443 -0.00418 -0.03349 D42 -0.36339 -0.00003 0.00007 -0.00170 -0.00162 -0.36501 D43 -2.59762 0.00003 0.00012 -0.00196 -0.00184 -2.59946 D44 1.64272 0.00003 0.00003 -0.00057 -0.00054 1.64218 D45 2.82320 -0.00005 -0.00010 0.00052 0.00042 2.82362 D46 0.58897 0.00002 -0.00004 0.00025 0.00021 0.58918 D47 -1.45388 0.00001 -0.00013 0.00164 0.00151 -1.45237 D48 0.89216 -0.00003 0.00004 -0.00218 -0.00214 0.89002 D49 -1.14694 0.00006 0.00021 -0.00235 -0.00215 -1.14908 D50 3.07524 0.00007 0.00021 -0.00256 -0.00234 3.07290 D51 -3.13162 -0.00010 -0.00012 -0.00155 -0.00167 -3.13329 D52 1.11247 -0.00001 0.00005 -0.00172 -0.00167 1.11079 D53 -0.94854 0.00000 0.00006 -0.00193 -0.00187 -0.95041 D54 -1.12570 -0.00002 -0.00002 -0.00121 -0.00123 -1.12693 D55 3.11839 0.00007 0.00015 -0.00138 -0.00123 3.11716 D56 1.05739 0.00008 0.00016 -0.00159 -0.00143 1.05596 D57 -3.13459 0.00000 0.00027 0.00030 0.00056 -3.13402 D58 -1.02740 0.00000 0.00021 -0.00013 0.00008 -1.02732 D59 0.99770 0.00000 0.00023 -0.00033 -0.00010 0.99760 D60 0.91328 0.00001 0.00033 -0.00060 -0.00027 0.91301 D61 3.02047 0.00001 0.00027 -0.00103 -0.00075 3.01972 D62 -1.23762 0.00001 0.00029 -0.00123 -0.00093 -1.23855 D63 -1.08647 -0.00006 0.00034 -0.00203 -0.00169 -1.08816 D64 1.02072 -0.00006 0.00029 -0.00246 -0.00217 1.01855 D65 3.04582 -0.00007 0.00030 -0.00266 -0.00235 3.04346 D66 -1.13427 0.00013 0.00005 0.00164 0.00170 -1.13257 D67 3.02844 0.00008 0.00004 0.00177 0.00180 3.03024 D68 0.98082 0.00005 0.00000 0.00211 0.00211 0.98293 D69 0.91674 0.00005 -0.00014 0.00205 0.00191 0.91865 D70 -1.20374 0.00000 -0.00016 0.00218 0.00202 -1.20172 D71 3.03183 -0.00003 -0.00019 0.00252 0.00232 3.03415 D72 3.02242 0.00014 -0.00016 0.00226 0.00210 3.02452 D73 0.90194 0.00009 -0.00018 0.00239 0.00221 0.90415 D74 -1.14568 0.00006 -0.00021 0.00273 0.00252 -1.14316 D75 1.04411 0.00009 -0.00056 0.00070 0.00014 1.04425 D76 -3.07493 -0.00016 -0.00101 -0.00117 -0.00218 -3.07711 D77 -0.97137 -0.00001 -0.00053 -0.00220 -0.00273 -0.97410 D78 -3.10463 0.00004 -0.00044 0.00046 0.00002 -3.10462 D79 -0.94049 -0.00022 -0.00089 -0.00141 -0.00231 -0.94279 D80 1.16307 -0.00006 -0.00042 -0.00244 -0.00286 1.16021 D81 -1.01300 0.00011 -0.00049 0.00048 -0.00001 -1.01301 D82 1.15115 -0.00014 -0.00094 -0.00139 -0.00234 1.14881 D83 -3.02848 0.00001 -0.00046 -0.00242 -0.00289 -3.03137 D84 -1.05221 0.00005 0.00064 0.00277 0.00341 -1.04881 D85 1.09347 0.00021 0.00075 0.00654 0.00729 1.10077 D86 3.11984 0.00007 0.00052 0.00432 0.00483 3.12468 D87 2.91864 0.00008 0.00093 0.00359 0.00451 2.92315 D88 -1.21886 0.00024 0.00105 0.00736 0.00840 -1.21046 D89 0.80751 0.00010 0.00082 0.00514 0.00594 0.81345 D90 0.96807 -0.00001 0.00072 0.00450 0.00523 0.97329 D91 3.11375 0.00015 0.00084 0.00827 0.00911 3.12286 D92 -1.14306 0.00001 0.00061 0.00605 0.00666 -1.13641 D93 -2.81509 -0.00008 -0.00103 0.00714 0.00612 -2.80897 D94 -0.73773 -0.00002 -0.00111 0.00917 0.00806 -0.72967 D95 1.34428 0.00003 -0.00099 0.00926 0.00828 1.35256 D96 -0.58105 -0.00015 -0.00122 0.00632 0.00511 -0.57594 D97 1.49631 -0.00010 -0.00130 0.00835 0.00705 1.50336 D98 -2.70486 -0.00005 -0.00118 0.00844 0.00727 -2.69759 D99 1.36421 -0.00009 -0.00136 0.00761 0.00626 1.37046 D100 -2.84162 -0.00003 -0.00144 0.00964 0.00820 -2.83342 D101 -0.75960 0.00002 -0.00132 0.00973 0.00841 -0.75119 D102 0.95984 -0.00006 -0.00014 -0.00527 -0.00541 0.95442 D103 3.10555 -0.00006 -0.00015 -0.00469 -0.00483 3.10072 D104 -1.13874 -0.00005 -0.00012 -0.00565 -0.00575 -1.14449 D105 -1.22199 0.00001 -0.00009 -0.00747 -0.00757 -1.22956 D106 0.92372 0.00000 -0.00010 -0.00689 -0.00699 0.91674 D107 2.96262 0.00001 -0.00006 -0.00785 -0.00791 2.95471 D108 2.89246 0.00001 -0.00011 -0.00815 -0.00828 2.88419 D109 -1.24501 0.00001 -0.00011 -0.00756 -0.00769 -1.25270 D110 0.79389 0.00001 -0.00008 -0.00852 -0.00861 0.78527 D111 0.99023 -0.00007 0.00047 -0.02299 -0.02252 0.96770 D112 3.06354 -0.00003 0.00036 -0.02134 -0.02099 3.04255 D113 -1.12586 0.00000 0.00035 -0.02051 -0.02017 -1.14604 D114 3.11815 -0.00009 0.00061 -0.01933 -0.01873 3.09942 D115 -1.09172 -0.00005 0.00050 -0.01769 -0.01719 -1.10891 D116 1.00206 -0.00001 0.00049 -0.01686 -0.01637 0.98569 D117 -0.93608 -0.00006 0.00072 -0.01903 -0.01829 -0.95437 D118 1.13724 -0.00002 0.00061 -0.01738 -0.01676 1.12048 D119 -3.05217 0.00002 0.00060 -0.01655 -0.01594 -3.06811 D120 -0.71584 -0.00018 -0.00009 -0.01551 -0.01559 -0.73144 D121 1.31096 -0.00002 -0.00015 -0.01471 -0.01487 1.29608 D122 -2.87940 0.00005 -0.00004 -0.01354 -0.01358 -2.89298 D123 -2.73673 -0.00014 -0.00024 -0.01554 -0.01577 -2.75250 D124 -0.70993 0.00002 -0.00031 -0.01474 -0.01505 -0.72498 D125 1.38290 0.00009 -0.00019 -0.01357 -0.01376 1.36914 D126 1.36863 -0.00033 -0.00037 -0.01747 -0.01783 1.35081 D127 -2.88775 -0.00017 -0.00043 -0.01667 -0.01711 -2.90486 D128 -0.79493 -0.00009 -0.00031 -0.01550 -0.01581 -0.81074 D129 -0.92534 0.00003 -0.00024 0.00425 0.00401 -0.92133 D130 -3.05317 0.00003 -0.00018 0.00486 0.00468 -3.04850 D131 1.21516 0.00001 -0.00018 0.00449 0.00431 1.21947 D132 -3.07970 -0.00001 -0.00034 0.00421 0.00387 -3.07583 D133 1.07565 0.00000 -0.00028 0.00482 0.00454 1.08019 D134 -0.93919 -0.00002 -0.00028 0.00445 0.00417 -0.93502 D135 1.17333 0.00004 -0.00026 0.00489 0.00462 1.17795 D136 -0.95450 0.00005 -0.00020 0.00550 0.00529 -0.94922 D137 -2.96935 0.00003 -0.00021 0.00513 0.00492 -2.96443 D138 0.37527 -0.00006 -0.00071 0.01940 0.01867 0.39394 D139 2.50101 0.00008 -0.00082 0.02320 0.02237 2.52338 D140 -1.72770 0.00014 -0.00086 0.02501 0.02414 -1.70356 D141 -1.63606 -0.00012 -0.00069 0.01921 0.01852 -1.61754 D142 0.48968 0.00002 -0.00080 0.02301 0.02221 0.51190 D143 2.54415 0.00008 -0.00084 0.02481 0.02399 2.56814 D144 2.50273 -0.00003 -0.00083 0.01903 0.01819 2.52092 D145 -1.65471 0.00010 -0.00094 0.02283 0.02188 -1.63283 D146 0.39976 0.00016 -0.00098 0.02464 0.02366 0.42342 D147 -3.02572 -0.00027 0.00068 -0.02054 -0.01988 -3.04561 D148 1.19559 -0.00017 0.00079 -0.01739 -0.01658 1.17901 D149 -0.94752 -0.00018 0.00074 -0.01864 -0.01790 -0.96542 D150 0.12542 0.00013 0.00118 -0.01546 -0.01429 0.11113 D151 -1.95065 -0.00009 0.00123 -0.01942 -0.01818 -1.96883 D152 2.24924 -0.00008 0.00116 -0.01901 -0.01785 2.23138 D153 -1.99351 0.00009 0.00124 -0.01827 -0.01703 -2.01054 D154 2.21360 -0.00013 0.00128 -0.02222 -0.02093 2.19268 D155 0.13030 -0.00012 0.00121 -0.02181 -0.02060 0.10971 D156 2.19424 0.00008 0.00129 -0.02008 -0.01879 2.17545 D157 0.11817 -0.00014 0.00134 -0.02403 -0.02269 0.09548 D158 -1.96513 -0.00013 0.00127 -0.02362 -0.02236 -1.98749 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.056943 0.001800 NO RMS Displacement 0.009536 0.001200 NO Predicted change in Energy=-3.771152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034436 0.009799 -0.025783 2 6 0 0.036596 -0.018733 1.492150 3 6 0 1.266275 -0.061270 2.166061 4 6 0 1.355876 -0.070767 3.552474 5 6 0 0.175521 -0.041340 4.299360 6 6 0 -1.058646 -0.000579 3.649649 7 6 0 -1.152584 0.016625 2.248364 8 6 0 -2.522868 0.011989 1.562345 9 6 0 -2.429608 0.483185 0.084583 10 6 0 -1.333476 -0.310177 -0.635058 11 1 0 -1.324699 -0.076137 -1.706475 12 1 0 -1.546202 -1.385993 -0.547689 13 1 0 -2.128959 1.542583 0.074544 14 6 0 -3.814080 0.356698 -0.555463 15 6 0 -4.892378 1.210655 0.161927 16 6 0 -4.994638 0.740968 1.621478 17 6 0 -3.626531 0.775116 2.335296 18 1 0 -3.755078 0.340185 3.332829 19 1 0 -3.305157 1.811958 2.496002 20 1 0 -5.719858 1.350239 2.175345 21 1 0 -5.376417 -0.291144 1.636359 22 6 0 -4.619244 2.730928 0.104270 23 1 0 -4.498309 3.092805 -0.921634 24 1 0 -5.465941 3.270203 0.538602 25 1 0 -3.718483 3.009128 0.658089 26 6 0 -6.111283 0.880027 -0.724155 27 6 0 -5.551198 0.911584 -2.178036 28 6 0 -4.015868 0.673382 -2.051938 29 1 0 -3.456144 1.570780 -2.341393 30 1 0 -3.666154 -0.138301 -2.697813 31 1 0 -6.033784 0.154960 -2.807240 32 1 0 -5.773598 1.888655 -2.620092 33 1 0 -6.439350 -0.144607 -0.482617 34 8 0 -7.184340 1.785914 -0.488094 35 1 0 -7.947833 1.480887 -1.002131 36 1 0 -4.122158 -0.695335 -0.419748 37 1 0 -2.850487 -1.042098 1.519400 38 1 0 -1.961447 0.014214 4.255023 39 8 0 0.288768 -0.057373 5.665520 40 1 0 -0.599863 -0.029695 6.052858 41 1 0 2.312304 -0.105179 4.064204 42 1 0 2.182519 -0.089039 1.578917 43 1 0 0.347843 1.008608 -0.367658 44 1 0 0.793696 -0.685092 -0.408303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518203 0.000000 3 C 2.515285 1.402881 0.000000 4 C 3.815314 2.447068 1.389338 0.000000 5 C 4.327746 2.810736 2.396061 1.397119 0.000000 6 C 3.834546 2.419646 2.758619 2.417496 1.395334 7 C 2.565309 1.409701 2.421511 2.828552 2.444137 8 C 3.010309 2.560611 3.837635 4.360289 3.843879 9 C 2.511531 2.883631 4.276509 5.163625 4.982587 10 C 1.531269 2.546969 3.829742 4.982505 5.166994 11 H 2.163182 3.476725 4.659388 5.902715 6.190470 12 H 2.172335 2.921574 4.126664 5.192612 5.316607 13 H 2.653257 3.022738 4.298186 5.181020 5.066411 14 C 3.900253 4.377370 5.778528 6.617123 6.296400 15 C 5.074523 5.251254 6.600253 7.223470 6.661040 16 C 5.342253 5.089910 6.335549 6.687054 5.874828 17 C 4.423018 3.841821 4.966662 5.198213 4.356576 18 H 5.074431 4.230096 5.170735 5.132151 4.065631 19 H 4.556321 3.940363 4.951346 5.136732 4.336120 20 H 6.305049 5.956308 7.127306 7.347227 6.418990 21 H 5.668387 5.421781 6.667742 7.003130 6.162629 22 C 5.392420 5.582445 6.832765 7.445916 6.947952 23 H 5.554570 6.006112 7.260335 8.018560 7.676349 24 H 6.418949 6.481070 7.685704 8.172067 7.545576 25 H 4.852635 4.895327 6.045588 6.603964 6.142271 26 C 6.246189 6.596681 7.979207 8.657484 8.099910 27 C 6.053488 6.749755 8.142208 9.028368 8.698278 28 C 4.577183 5.427895 6.799430 7.798642 7.643138 29 H 4.470219 5.424190 6.729187 7.783822 7.738703 30 H 4.566842 5.592893 6.927630 8.018194 7.983001 31 H 6.676890 7.440728 8.835798 9.752127 9.439162 32 H 6.632782 7.369329 8.733227 9.631682 9.327149 33 H 6.491721 6.771516 8.148564 8.777982 8.162995 34 O 7.448426 7.701950 9.048178 9.628538 8.968062 35 H 8.175205 8.498318 9.864860 10.474305 9.818955 36 H 4.234347 4.626919 6.010295 6.795402 6.416209 37 H 3.437566 3.063212 4.281112 4.771830 4.229234 38 H 4.723227 3.409799 3.845471 3.391966 2.138150 39 O 5.697379 4.181160 3.633422 2.367248 1.370939 40 H 6.111774 4.604917 4.311689 3.174669 1.917319 41 H 4.682936 3.435371 2.167730 1.085267 2.150630 42 H 2.683112 2.148827 1.088583 2.139766 3.380995 43 H 1.101237 2.147368 2.899635 4.189106 4.786767 44 H 1.098031 2.151501 2.690694 4.047369 4.791519 6 7 8 9 10 6 C 0.000000 7 C 1.404535 0.000000 8 C 2.549694 1.532424 0.000000 9 C 3.850099 2.555469 1.553868 0.000000 10 C 4.304660 2.907515 2.519331 1.532583 0.000000 11 H 5.363260 3.959669 3.482608 2.177510 1.096715 12 H 4.446879 3.152806 2.713020 2.161943 1.100121 13 H 4.038353 2.829727 2.170584 1.101279 2.137533 14 C 5.040141 3.880806 2.504229 1.530496 2.569913 15 C 5.322479 4.445783 3.002090 2.569130 3.951442 16 C 4.489476 3.959677 2.577703 3.001313 4.427298 17 C 2.987182 2.589070 1.548511 2.565845 3.906273 18 H 2.736282 2.837910 2.181895 3.511185 4.693746 19 H 3.108537 2.813915 2.173380 2.889146 4.265504 20 H 5.071999 4.758556 3.519577 3.993597 5.467695 21 H 4.772935 4.279023 2.870559 3.419251 4.637356 22 C 5.719152 4.897174 3.730067 3.138031 4.537752 23 H 6.503609 5.541268 4.423115 3.478809 4.656026 24 H 6.308793 5.666931 4.508401 4.146434 5.592304 25 H 5.008243 4.250635 3.351122 2.893181 4.286989 26 C 6.740532 5.845514 4.342614 3.790286 4.924628 27 C 7.414646 6.304108 4.895968 3.879084 4.654316 28 C 6.458132 5.207910 3.966047 2.667792 3.189069 29 H 6.641517 5.365413 4.305810 2.849912 3.309879 30 H 6.863552 5.550379 4.413461 3.107575 3.118636 31 H 8.152766 7.028825 5.607160 4.632543 5.198809 32 H 8.069053 6.968510 5.619777 4.524696 5.337593 33 H 6.785892 5.952659 4.420998 4.098032 5.110832 34 O 7.605038 6.855704 5.392627 4.963118 6.216736 35 H 8.443618 7.673669 6.177737 5.712019 6.862388 36 H 5.140796 4.055130 2.643242 2.123201 2.823376 37 H 2.972106 2.129591 1.104662 2.135960 2.734725 38 H 1.087081 2.163549 2.750584 4.222757 4.940897 39 O 2.425384 3.709437 4.974551 6.231262 6.510981 40 H 2.446782 3.844713 4.885120 6.263491 6.733876 41 H 3.397955 3.913764 5.445357 6.218463 5.951201 42 H 3.847195 3.403268 4.706501 4.881822 4.160866 43 H 4.374406 3.174726 3.599881 2.862661 2.153493 44 H 4.512949 3.367238 3.920329 3.463740 2.171829 11 12 13 14 15 11 H 0.000000 12 H 1.762830 0.000000 13 H 2.537541 3.050137 0.000000 14 C 2.776542 2.860122 2.154730 0.000000 15 C 4.227894 4.294535 2.784653 1.551328 0.000000 16 C 5.021093 4.595755 3.353760 2.506084 1.536669 17 C 4.728527 4.160500 2.818285 2.926899 2.552566 18 H 5.610227 4.787196 3.834899 3.888775 3.479337 19 H 5.014771 4.752354 2.705451 3.418805 2.885956 20 H 6.034939 5.685181 4.164722 3.475116 2.181297 21 H 5.257107 4.543050 4.043242 2.768516 2.159547 22 C 4.691741 5.178578 2.759450 2.592394 1.545690 23 H 4.553017 5.377211 3.001562 2.844035 2.207234 24 H 5.778256 6.182599 3.786220 3.523370 2.170851 25 H 4.565109 5.048742 2.240059 2.918430 2.204248 26 C 4.979014 5.099603 4.115313 2.362091 1.542786 27 C 4.365919 4.896619 4.145358 2.440947 2.449269 28 C 2.814873 3.550075 2.972853 1.542869 2.440928 29 H 2.767402 3.950665 2.756622 2.188986 2.908447 30 H 2.543429 3.267103 3.588078 2.203763 3.391375 31 H 4.841546 5.255330 5.047557 3.168325 3.351605 32 H 4.948515 5.734897 4.545791 3.232537 2.995974 33 H 5.259484 5.048581 4.662243 2.673698 2.155295 34 O 6.267940 6.469401 5.092411 3.661401 2.450825 35 H 6.840053 7.028968 5.917966 4.307114 3.280833 36 H 3.140835 2.670005 3.037341 1.104583 2.136442 37 H 3.696941 2.468255 3.047751 2.681454 3.329707 38 H 5.996087 5.019865 4.454254 5.166267 5.174481 39 O 7.546518 6.613344 6.297958 7.463608 7.664313 40 H 7.793253 6.804581 6.367922 7.358695 7.393729 41 H 6.821243 6.148017 6.193329 7.686821 8.298591 42 H 4.805678 4.484184 4.849141 6.380709 7.331523 43 H 2.401354 3.058420 2.572008 4.216854 5.270788 44 H 2.558061 2.446592 3.706426 4.726370 6.020835 16 17 18 19 20 16 C 0.000000 17 C 1.543508 0.000000 18 H 2.150781 1.095793 0.000000 19 H 2.183154 1.097338 1.751807 0.000000 20 H 1.097235 2.176779 2.494061 2.479272 0.000000 21 H 1.100560 2.165069 2.430088 3.074435 1.761419 22 C 2.530372 3.128603 4.109262 2.879534 2.721582 23 H 3.499271 4.091366 5.121500 3.839846 3.757658 24 H 2.791375 3.582875 4.395425 3.259889 2.535677 25 H 2.775111 2.795048 3.778734 2.232035 3.009897 26 C 2.601582 3.942745 4.722526 4.371757 2.963346 27 C 3.843849 4.908476 5.824275 5.263270 4.378675 28 C 3.802176 4.405650 5.401365 4.741859 4.607780 29 H 4.331269 4.746950 5.813821 4.845756 5.057070 30 H 4.603723 5.115476 6.050248 5.559636 5.493735 31 H 4.586586 5.711842 6.551890 6.189946 5.133556 32 H 4.462609 5.514139 6.473751 5.680977 4.825867 33 H 2.701602 4.086376 4.690199 4.745892 3.133208 34 O 3.215121 4.653090 5.333800 4.894239 3.070575 35 H 4.018976 5.505468 6.137775 5.822456 3.882950 36 H 2.644011 3.161983 3.910100 3.931362 3.670358 37 H 2.790542 2.137801 2.453062 3.050592 3.792997 38 H 4.082153 2.652702 2.042990 2.851595 4.498408 39 O 6.701194 5.207014 4.685316 5.143592 7.089871 40 H 6.288489 4.860937 4.182195 4.833376 6.569146 41 H 7.750759 6.247703 6.127510 6.139261 8.378642 42 H 7.225116 5.921481 6.206085 5.879576 8.054490 43 H 5.707048 4.812082 5.565461 4.710661 6.587911 44 H 6.297497 5.403513 5.978178 5.609888 7.296862 21 22 23 24 25 21 H 0.000000 22 C 3.471819 0.000000 23 H 4.331918 1.094558 0.000000 24 H 3.727771 1.093781 1.760702 0.000000 25 H 3.820675 1.093380 1.763705 1.770888 0.000000 26 C 2.735635 2.517599 2.745372 2.779202 3.488433 27 C 4.003337 3.063898 2.728525 3.598677 3.975191 28 C 4.047831 3.040853 2.713658 3.944247 3.590041 29 H 4.793403 2.946185 2.327741 3.901498 3.336848 30 H 4.661910 4.122199 3.779860 5.033043 4.601210 31 H 4.514057 4.136838 3.813676 4.606717 5.051277 32 H 4.798609 3.076378 2.441536 3.461311 4.028080 33 H 2.375154 3.453393 3.800159 3.694771 4.318607 34 O 3.477939 2.797082 3.018391 2.492010 3.849955 35 H 4.088264 3.723739 3.808409 3.425682 4.793668 36 H 2.442153 3.501566 3.839711 4.295308 3.879141 37 H 2.637789 4.400775 5.076552 5.137947 4.231750 38 H 4.314240 5.627892 6.535378 6.057616 4.999462 39 O 6.955797 7.924059 8.730998 8.394922 7.108858 40 H 6.510706 7.691695 8.578545 8.060711 6.932804 41 H 8.065075 8.471772 9.026080 9.182818 7.594137 42 H 7.561855 7.509379 7.810912 8.418176 6.728179 43 H 6.202628 5.278357 5.304334 6.303666 4.646423 44 H 6.511999 6.421203 6.522371 7.464854 5.928256 26 27 28 29 30 26 C 0.000000 27 C 1.558352 0.000000 28 C 2.489272 1.558807 0.000000 29 H 3.184707 2.202379 1.096539 0.000000 30 H 3.303176 2.219418 1.094662 1.758437 0.000000 31 H 2.207027 1.096023 2.216130 2.977547 2.388231 32 H 2.173922 1.095236 2.211176 2.355697 2.925049 33 H 1.102653 2.186047 3.000857 3.911153 3.549331 34 O 1.424012 2.507491 3.704397 4.168986 4.578548 35 H 1.952234 2.729600 4.149037 4.687960 4.881586 36 H 2.555591 2.777754 2.132774 3.044925 2.389102 37 H 4.400102 4.978126 4.129823 4.701029 4.389425 38 H 6.539341 7.421309 6.665800 6.940440 7.160392 39 O 9.092157 9.826772 8.866964 8.988098 9.251665 40 H 8.782440 9.651391 8.823328 9.010178 9.272982 41 H 9.739395 10.091284 8.835106 8.781543 9.025959 42 H 8.662008 8.655999 7.223876 7.065292 7.245676 43 H 6.470235 6.171351 4.689472 4.322267 4.780921 44 H 7.087178 6.777832 5.261073 5.185262 5.042926 31 32 33 34 35 31 H 0.000000 32 H 1.763071 0.000000 33 H 2.378676 3.024265 0.000000 34 O 3.059776 2.558547 2.069288 0.000000 35 H 2.946198 2.740688 2.277640 0.969638 0.000000 36 H 3.174497 3.774356 2.382569 3.941856 4.439696 37 H 5.503284 5.853997 4.206364 5.550673 6.221455 38 H 8.153483 8.081659 6.520894 7.274248 8.100964 39 O 10.573902 10.449434 9.114536 9.854543 10.708194 40 H 10.395332 10.279478 8.765001 9.457052 10.297932 41 H 10.813953 10.678810 9.862382 10.699808 11.552219 42 H 9.316949 9.211011 8.865079 9.773742 10.571211 43 H 6.885161 6.581792 6.885428 7.573143 8.333298 44 H 7.285264 7.392261 7.253593 8.352323 9.025432 36 37 38 39 40 36 H 0.000000 37 H 2.344715 0.000000 38 H 5.198616 3.064281 0.000000 39 O 7.542795 5.292912 2.656708 0.000000 40 H 7.398937 5.161638 2.255671 0.969774 0.000000 41 H 7.864884 5.831659 4.279674 2.580929 3.527202 42 H 6.641627 5.122793 4.934031 4.504178 5.268901 43 H 4.784041 4.242134 5.262206 6.126911 6.572613 44 H 4.915878 4.138063 5.461360 6.127015 6.642150 41 42 43 44 41 H 0.000000 42 H 2.488726 0.000000 43 H 4.974034 2.891369 0.000000 44 H 4.758759 2.496628 1.751873 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.581401 2.446948 0.196489 2 6 0 2.469112 1.219113 0.099879 3 6 0 3.845564 1.359757 0.331554 4 6 0 4.723137 0.283854 0.280989 5 6 0 4.212818 -0.982304 -0.016268 6 6 0 2.847152 -1.144790 -0.251878 7 6 0 1.956148 -0.060581 -0.194244 8 6 0 0.469132 -0.260760 -0.505751 9 6 0 -0.397049 0.907674 0.041056 10 6 0 0.196140 2.242375 -0.423176 11 1 0 -0.459778 3.076279 -0.145398 12 1 0 0.266436 2.246944 -1.521039 13 1 0 -0.349666 0.891869 1.141202 14 6 0 -1.847285 0.684166 -0.394005 15 6 0 -2.438230 -0.649723 0.133388 16 6 0 -1.590040 -1.808604 -0.413347 17 6 0 -0.093800 -1.637539 -0.075086 18 1 0 0.459240 -2.441580 -0.573510 19 1 0 0.073120 -1.776637 1.000526 20 1 0 -1.952187 -2.770039 -0.028100 21 1 0 -1.703917 -1.846566 -1.507342 22 6 0 -2.521224 -0.724899 1.675016 23 1 0 -3.083966 0.111127 2.102148 24 1 0 -3.037068 -1.643830 1.967983 25 1 0 -1.532306 -0.726409 2.141405 26 6 0 -3.863785 -0.544810 -0.447106 27 6 0 -4.267744 0.941740 -0.211636 28 6 0 -2.931845 1.732211 -0.068770 29 1 0 -2.812187 2.116168 0.951355 30 1 0 -2.886194 2.596909 -0.738471 31 1 0 -4.883935 1.322107 -1.034373 32 1 0 -4.872589 1.002354 0.699424 33 1 0 -3.804712 -0.738659 -1.530977 34 8 0 -4.739029 -1.493787 0.153892 35 1 0 -5.590994 -1.443789 -0.306383 36 1 0 -1.828928 0.592352 -1.494612 37 1 0 0.368619 -0.217765 -1.604989 38 1 0 2.477985 -2.139567 -0.488266 39 8 0 5.098586 -2.027473 -0.066391 40 1 0 4.611881 -2.839445 -0.276821 41 1 0 5.786742 0.403589 0.460467 42 1 0 4.238279 2.349489 0.557867 43 1 0 1.456968 2.718899 1.256338 44 1 0 2.085087 3.303310 -0.271074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8046499 0.1861000 0.1591117 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1618.4304017163 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.62D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000490 0.000150 0.000060 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -850.816070276 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000162481 -0.000096916 -0.000130839 2 6 -0.000265378 -0.000012786 0.000807842 3 6 -0.000053727 -0.000028051 0.000316512 4 6 -0.000614663 0.000041482 -0.000492804 5 6 -0.000058853 -0.000008496 -0.000007708 6 6 0.000599252 -0.000016283 -0.000516719 7 6 0.000534057 0.000036154 0.000037097 8 6 -0.000099705 0.000212954 -0.000099224 9 6 -0.000084754 0.000024709 0.000315539 10 6 0.000033844 -0.000107973 -0.000125599 11 1 0.000062777 -0.000020798 0.000013181 12 1 0.000038766 0.000050967 0.000024367 13 1 -0.000032943 -0.000080144 0.000069667 14 6 -0.000435025 -0.000146126 0.000178073 15 6 -0.000097758 0.000022158 -0.000067618 16 6 0.000144144 -0.000081347 0.000011418 17 6 0.000105078 0.000075931 -0.000212078 18 1 -0.000049005 -0.000002910 0.000062788 19 1 0.000040341 0.000068843 0.000010810 20 1 -0.000003323 -0.000005668 0.000109403 21 1 -0.000013586 0.000033496 -0.000022934 22 6 -0.000071184 -0.000547724 -0.000116770 23 1 0.000091776 0.000025061 0.000056672 24 1 0.000063207 -0.000077617 0.000058390 25 1 0.000120151 0.000120551 0.000099448 26 6 -0.000115948 0.000466240 -0.000444097 27 6 -0.000263421 -0.000378035 0.000303387 28 6 0.000129675 0.000336472 -0.000318439 29 1 -0.000011591 -0.000035877 -0.000141671 30 1 0.000018530 -0.000031421 0.000071684 31 1 -0.000019699 0.000105392 -0.000133866 32 1 0.000013235 -0.000081951 0.000090996 33 1 0.000145101 -0.000055242 0.000073538 34 8 -0.000360622 -0.000300821 0.000064888 35 1 0.000514095 0.000233767 -0.000018922 36 1 0.000044748 0.000187520 0.000168831 37 1 0.000047329 -0.000016342 -0.000099315 38 1 -0.000158613 0.000004078 0.000060947 39 8 0.000064741 0.000016531 -0.000043799 40 1 -0.000038264 0.000012428 -0.000151388 41 1 0.000051200 -0.000019416 -0.000025884 42 1 -0.000044212 -0.000000411 0.000086857 43 1 -0.000070753 0.000026103 0.000021542 44 1 -0.000061505 0.000051515 0.000055796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807842 RMS 0.000198015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701922 RMS 0.000111585 Search for a local minimum. Step number 5 out of a maximum of 264 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= -4.08D-05 DEPred=-3.77D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.4270D+00 3.8344D-01 Trust test= 1.08D+00 RLast= 1.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00151 0.00248 0.00453 0.00501 0.00608 Eigenvalues --- 0.00825 0.01087 0.01349 0.01377 0.01627 Eigenvalues --- 0.01679 0.02010 0.02214 0.02315 0.02521 Eigenvalues --- 0.02733 0.02798 0.02827 0.02845 0.02862 Eigenvalues --- 0.02879 0.03078 0.03262 0.03493 0.03602 Eigenvalues --- 0.03875 0.04047 0.04309 0.04443 0.04506 Eigenvalues --- 0.04657 0.04810 0.04872 0.05040 0.05097 Eigenvalues --- 0.05207 0.05263 0.05382 0.05524 0.05545 Eigenvalues --- 0.05587 0.05661 0.05842 0.05919 0.06218 Eigenvalues --- 0.06900 0.07101 0.07148 0.07245 0.07909 Eigenvalues --- 0.07998 0.08211 0.08340 0.08533 0.09515 Eigenvalues --- 0.09964 0.11128 0.11599 0.11790 0.13352 Eigenvalues --- 0.13820 0.15445 0.15696 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.16072 0.16506 Eigenvalues --- 0.16875 0.18371 0.18748 0.19543 0.21119 Eigenvalues --- 0.22109 0.22464 0.23321 0.24638 0.24847 Eigenvalues --- 0.24907 0.26066 0.26640 0.27107 0.27592 Eigenvalues --- 0.27932 0.28190 0.28285 0.28505 0.28740 Eigenvalues --- 0.28846 0.29650 0.29795 0.30546 0.31748 Eigenvalues --- 0.31816 0.31899 0.31957 0.31969 0.31976 Eigenvalues --- 0.31984 0.31994 0.32008 0.32013 0.32016 Eigenvalues --- 0.32080 0.32098 0.32141 0.32180 0.32200 Eigenvalues --- 0.32461 0.32586 0.33040 0.33271 0.33537 Eigenvalues --- 0.34277 0.44431 0.48159 0.50201 0.52892 Eigenvalues --- 0.53147 0.54165 0.55879 0.56704 0.59160 Eigenvalues --- 0.60005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.00140775D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06458 0.00752 -0.07210 Iteration 1 RMS(Cart)= 0.00536079 RMS(Int)= 0.00002817 Iteration 2 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86899 0.00011 -0.00017 -0.00002 -0.00019 2.86880 R2 2.89368 0.00008 -0.00014 0.00011 -0.00003 2.89365 R3 2.08104 0.00000 0.00010 0.00019 0.00028 2.08132 R4 2.07498 -0.00010 0.00014 -0.00005 0.00010 2.07507 R5 2.65106 -0.00031 0.00017 -0.00021 -0.00005 2.65102 R6 2.66395 -0.00070 0.00011 -0.00128 -0.00117 2.66278 R7 2.62547 -0.00062 -0.00004 -0.00123 -0.00127 2.62420 R8 2.05712 -0.00008 0.00012 -0.00004 0.00008 2.05720 R9 2.64017 -0.00041 0.00021 -0.00027 -0.00005 2.64012 R10 2.05086 0.00003 0.00004 0.00018 0.00022 2.05108 R11 2.63680 -0.00045 -0.00016 -0.00123 -0.00139 2.63541 R12 2.59070 -0.00020 0.00018 -0.00002 0.00016 2.59086 R13 2.65419 -0.00057 0.00034 -0.00045 -0.00011 2.65408 R14 2.05429 0.00016 -0.00007 0.00044 0.00037 2.05466 R15 2.89586 -0.00003 -0.00011 -0.00061 -0.00072 2.89514 R16 2.93638 -0.00035 0.00040 -0.00036 0.00004 2.93643 R17 2.92626 -0.00017 0.00020 -0.00036 -0.00016 2.92611 R18 2.08751 0.00001 0.00004 0.00006 0.00009 2.08760 R19 2.89616 0.00019 -0.00021 0.00058 0.00036 2.89653 R20 2.08112 -0.00009 0.00013 -0.00012 0.00000 2.08112 R21 2.89222 0.00019 -0.00027 0.00058 0.00032 2.89254 R22 2.07249 -0.00001 0.00011 0.00015 0.00025 2.07275 R23 2.07893 -0.00006 0.00011 0.00000 0.00010 2.07903 R24 2.93159 -0.00024 0.00013 -0.00092 -0.00080 2.93079 R25 2.91560 0.00033 -0.00011 0.00129 0.00118 2.91678 R26 2.08736 -0.00017 0.00014 -0.00027 -0.00013 2.08723 R27 2.90388 -0.00002 -0.00014 -0.00022 -0.00036 2.90353 R28 2.92093 -0.00044 0.00044 -0.00097 -0.00053 2.92040 R29 2.91544 0.00003 0.00001 0.00014 0.00016 2.91560 R30 2.91681 -0.00010 0.00009 -0.00044 -0.00035 2.91645 R31 2.07347 0.00005 0.00002 0.00023 0.00026 2.07373 R32 2.07976 -0.00002 0.00007 0.00002 0.00008 2.07984 R33 2.07075 0.00007 0.00003 0.00030 0.00033 2.07108 R34 2.07367 0.00008 0.00004 0.00031 0.00035 2.07402 R35 2.06842 -0.00004 0.00006 0.00010 0.00016 2.06858 R36 2.06695 -0.00006 0.00006 -0.00013 -0.00007 2.06688 R37 2.06619 0.00018 -0.00003 0.00045 0.00042 2.06661 R38 2.94486 -0.00025 -0.00014 -0.00156 -0.00170 2.94316 R39 2.08371 0.00003 0.00010 0.00030 0.00039 2.08411 R40 2.69099 -0.00015 -0.00015 -0.00068 -0.00083 2.69016 R41 2.94572 0.00007 0.00003 0.00025 0.00028 2.94600 R42 2.07118 0.00001 0.00004 0.00011 0.00016 2.07134 R43 2.06970 -0.00011 0.00013 -0.00015 -0.00002 2.06967 R44 2.07216 0.00000 0.00005 0.00024 0.00030 2.07245 R45 2.06861 -0.00002 0.00011 0.00010 0.00020 2.06882 R46 1.83235 -0.00047 0.00014 -0.00057 -0.00043 1.83192 R47 1.83261 -0.00003 0.00001 -0.00006 -0.00005 1.83255 A1 1.97704 -0.00001 -0.00002 0.00003 0.00000 1.97704 A2 1.90396 0.00000 -0.00012 -0.00049 -0.00061 1.90335 A3 1.91286 -0.00001 0.00018 0.00040 0.00059 1.91344 A4 1.89678 -0.00001 0.00003 -0.00059 -0.00056 1.89622 A5 1.92501 0.00000 0.00000 0.00047 0.00048 1.92549 A6 1.84320 0.00003 -0.00009 0.00016 0.00007 1.84328 A7 2.07386 0.00002 -0.00004 0.00026 0.00022 2.07408 A8 2.13491 -0.00007 0.00004 -0.00045 -0.00042 2.13449 A9 2.07429 0.00005 0.00000 0.00017 0.00018 2.07447 A10 2.13661 -0.00008 0.00004 -0.00030 -0.00025 2.13635 A11 2.07082 0.00009 -0.00023 0.00001 -0.00022 2.07060 A12 2.07576 -0.00001 0.00019 0.00028 0.00047 2.07623 A13 2.07012 0.00009 -0.00011 0.00026 0.00015 2.07027 A14 2.12655 -0.00010 0.00038 0.00026 0.00064 2.12719 A15 2.08650 0.00001 -0.00027 -0.00052 -0.00079 2.08571 A16 2.09319 -0.00015 0.00020 -0.00020 0.00000 2.09319 A17 2.05183 0.00016 -0.00028 0.00001 -0.00027 2.05155 A18 2.13816 -0.00001 0.00008 0.00019 0.00027 2.13843 A19 2.12242 0.00012 -0.00012 0.00013 0.00000 2.12242 A20 2.06650 -0.00002 0.00006 0.00032 0.00038 2.06688 A21 2.09426 -0.00010 0.00006 -0.00045 -0.00038 2.09387 A22 2.06971 -0.00003 -0.00001 -0.00006 -0.00007 2.06963 A23 2.11075 0.00018 -0.00010 0.00044 0.00034 2.11109 A24 2.10180 -0.00016 0.00009 -0.00044 -0.00034 2.10146 A25 1.95105 0.00006 0.00001 0.00073 0.00073 1.95178 A26 1.99585 -0.00009 0.00025 -0.00027 -0.00002 1.99582 A27 1.86031 0.00000 -0.00023 -0.00042 -0.00065 1.85966 A28 1.94770 0.00001 -0.00009 0.00005 -0.00004 1.94766 A29 1.84438 -0.00004 0.00021 -0.00073 -0.00051 1.84387 A30 1.85280 0.00006 -0.00017 0.00056 0.00039 1.85319 A31 1.90976 -0.00010 0.00007 -0.00008 -0.00002 1.90974 A32 1.89311 -0.00002 0.00019 -0.00093 -0.00074 1.89237 A33 1.89479 0.00004 -0.00024 -0.00015 -0.00039 1.89440 A34 1.87386 0.00000 0.00010 0.00000 0.00010 1.87395 A35 1.99087 0.00012 -0.00013 0.00117 0.00104 1.99191 A36 1.89932 -0.00004 0.00004 -0.00010 -0.00006 1.89925 A37 1.92188 -0.00005 -0.00009 0.00000 -0.00009 1.92178 A38 1.91449 -0.00001 0.00009 -0.00017 -0.00008 1.91441 A39 1.92355 -0.00002 0.00011 -0.00028 -0.00017 1.92338 A40 1.93262 0.00006 -0.00012 0.00035 0.00023 1.93286 A41 1.90777 0.00003 0.00004 0.00011 0.00015 1.90792 A42 1.86275 0.00000 -0.00002 -0.00001 -0.00003 1.86271 A43 1.97130 -0.00008 -0.00018 -0.00103 -0.00120 1.97010 A44 2.10246 -0.00001 0.00016 -0.00008 0.00009 2.10255 A45 1.85420 0.00002 -0.00009 -0.00018 -0.00027 1.85393 A46 1.81794 0.00006 0.00038 0.00077 0.00113 1.81907 A47 1.84793 -0.00002 0.00031 -0.00069 -0.00038 1.84755 A48 1.85270 0.00003 -0.00058 0.00122 0.00064 1.85334 A49 1.89361 0.00004 -0.00009 -0.00026 -0.00035 1.89326 A50 1.98378 -0.00004 0.00023 -0.00166 -0.00143 1.98234 A51 1.73716 -0.00003 -0.00007 0.00066 0.00058 1.73774 A52 1.92604 -0.00011 -0.00001 -0.00096 -0.00098 1.92506 A53 2.01245 0.00008 -0.00017 0.00106 0.00089 2.01334 A54 1.90601 0.00007 0.00012 0.00124 0.00137 1.90738 A55 1.95359 -0.00007 0.00008 -0.00096 -0.00088 1.95270 A56 1.93233 0.00010 -0.00021 0.00061 0.00040 1.93273 A57 1.89924 -0.00002 0.00002 0.00025 0.00027 1.89951 A58 1.91783 -0.00008 0.00010 -0.00061 -0.00050 1.91733 A59 1.89860 0.00009 0.00000 0.00076 0.00076 1.89936 A60 1.85943 -0.00002 0.00000 0.00001 0.00001 1.85944 A61 1.97141 0.00005 0.00021 -0.00025 -0.00005 1.97137 A62 1.92027 0.00002 -0.00005 0.00004 0.00000 1.92027 A63 1.90711 -0.00004 -0.00014 -0.00003 -0.00017 1.90694 A64 1.88413 -0.00007 -0.00004 -0.00019 -0.00023 1.88390 A65 1.92647 0.00003 -0.00004 0.00036 0.00031 1.92678 A66 1.85049 0.00001 0.00006 0.00010 0.00016 1.85065 A67 1.96023 0.00010 -0.00009 0.00032 0.00023 1.96046 A68 1.91063 -0.00010 0.00008 -0.00068 -0.00060 1.91002 A69 1.95729 0.00008 -0.00035 -0.00023 -0.00058 1.95671 A70 1.86995 0.00005 0.00022 0.00129 0.00151 1.87146 A71 1.87508 -0.00009 -0.00001 -0.00041 -0.00042 1.87465 A72 1.88719 -0.00004 0.00019 -0.00023 -0.00004 1.88715 A73 1.82094 0.00013 -0.00013 0.00028 0.00013 1.82107 A74 1.88430 -0.00010 0.00003 -0.00122 -0.00119 1.88312 A75 1.94315 -0.00001 0.00023 0.00055 0.00079 1.94394 A76 1.90722 -0.00005 0.00017 -0.00059 -0.00042 1.90681 A77 1.99611 -0.00005 -0.00008 0.00010 0.00003 1.99614 A78 1.90777 0.00008 -0.00020 0.00074 0.00053 1.90830 A79 1.84983 0.00004 -0.00011 0.00000 -0.00014 1.84970 A80 1.94267 0.00004 0.00011 0.00210 0.00222 1.94489 A81 1.89826 -0.00004 -0.00017 -0.00200 -0.00217 1.89609 A82 1.95479 0.00004 0.00033 0.00191 0.00225 1.95703 A83 1.94870 -0.00005 -0.00036 -0.00167 -0.00203 1.94668 A84 1.86998 -0.00003 0.00017 -0.00042 -0.00025 1.86973 A85 1.81177 -0.00015 0.00034 0.00056 0.00087 1.81263 A86 1.93612 0.00012 0.00011 0.00226 0.00238 1.93850 A87 1.95876 0.00000 -0.00029 -0.00196 -0.00223 1.95652 A88 1.93515 0.00003 0.00000 -0.00017 -0.00017 1.93498 A89 1.96085 0.00006 -0.00011 -0.00021 -0.00031 1.96054 A90 1.86294 -0.00005 -0.00004 -0.00041 -0.00046 1.86249 A91 1.88109 -0.00019 0.00030 -0.00077 -0.00047 1.88062 A92 1.89863 -0.00028 0.00030 -0.00139 -0.00109 1.89754 D1 2.87948 -0.00003 -0.00083 -0.00271 -0.00354 2.87595 D2 -0.27943 -0.00002 -0.00111 -0.00377 -0.00488 -0.28431 D3 -1.28868 -0.00005 -0.00088 -0.00379 -0.00468 -1.29335 D4 1.83560 -0.00004 -0.00116 -0.00486 -0.00602 1.82958 D5 0.72156 -0.00002 -0.00095 -0.00365 -0.00460 0.71696 D6 -2.43735 -0.00001 -0.00123 -0.00471 -0.00595 -2.44330 D7 0.81018 -0.00001 0.00063 0.00153 0.00216 0.81234 D8 2.94132 0.00002 0.00048 0.00186 0.00234 2.94366 D9 -1.29587 0.00001 0.00057 0.00158 0.00215 -1.29372 D10 -1.30889 0.00000 0.00077 0.00255 0.00332 -1.30556 D11 0.82225 0.00003 0.00062 0.00288 0.00350 0.82576 D12 2.86825 0.00002 0.00071 0.00260 0.00331 2.87156 D13 2.96143 -0.00002 0.00086 0.00243 0.00329 2.96472 D14 -1.19062 0.00001 0.00071 0.00276 0.00347 -1.18715 D15 0.85538 -0.00001 0.00080 0.00248 0.00328 0.85866 D16 3.12566 0.00002 -0.00047 -0.00181 -0.00227 3.12339 D17 -0.01728 0.00001 -0.00054 -0.00170 -0.00224 -0.01952 D18 0.00078 0.00001 -0.00020 -0.00077 -0.00097 -0.00019 D19 3.14102 0.00000 -0.00027 -0.00067 -0.00094 3.14008 D20 -3.13109 -0.00002 0.00058 0.00211 0.00269 -3.12840 D21 0.05670 -0.00002 0.00095 0.00342 0.00437 0.06107 D22 -0.00682 -0.00001 0.00029 0.00105 0.00134 -0.00548 D23 -3.10222 -0.00001 0.00067 0.00236 0.00303 -3.09919 D24 0.00386 0.00000 -0.00008 -0.00018 -0.00026 0.00360 D25 3.14009 -0.00001 -0.00010 -0.00026 -0.00035 3.13974 D26 -3.13638 0.00001 0.00000 -0.00028 -0.00029 -3.13667 D27 -0.00015 0.00000 -0.00002 -0.00036 -0.00038 -0.00054 D28 -0.00231 0.00000 0.00024 0.00084 0.00108 -0.00123 D29 3.13668 0.00001 0.00007 0.00064 0.00071 3.13739 D30 -3.13866 0.00001 0.00026 0.00091 0.00117 -3.13749 D31 0.00032 0.00002 0.00009 0.00071 0.00080 0.00113 D32 -0.00389 -0.00001 -0.00014 -0.00055 -0.00069 -0.00458 D33 3.13378 0.00000 0.00000 -0.00018 -0.00019 3.13359 D34 3.14044 -0.00002 0.00004 -0.00034 -0.00030 3.14014 D35 -0.00508 0.00000 0.00018 0.00002 0.00020 -0.00488 D36 3.13733 -0.00001 -0.00008 -0.00051 -0.00059 3.13674 D37 -0.00694 0.00000 -0.00026 -0.00071 -0.00097 -0.00791 D38 0.00848 0.00001 -0.00013 -0.00042 -0.00055 0.00793 D39 3.10412 0.00002 -0.00051 -0.00169 -0.00220 3.10192 D40 -3.12913 0.00000 -0.00027 -0.00079 -0.00106 -3.13019 D41 -0.03349 0.00001 -0.00065 -0.00206 -0.00271 -0.03620 D42 -0.36501 -0.00003 -0.00021 -0.00094 -0.00115 -0.36616 D43 -2.59946 -0.00002 -0.00030 -0.00142 -0.00172 -2.60118 D44 1.64218 -0.00005 -0.00008 -0.00168 -0.00176 1.64041 D45 2.82362 -0.00003 0.00017 0.00038 0.00055 2.82418 D46 0.58918 -0.00002 0.00008 -0.00010 -0.00002 0.58916 D47 -1.45237 -0.00004 0.00030 -0.00036 -0.00006 -1.45243 D48 0.89002 -0.00004 -0.00019 -0.00144 -0.00163 0.88838 D49 -1.14908 0.00003 -0.00045 -0.00087 -0.00132 -1.15040 D50 3.07290 0.00007 -0.00047 -0.00014 -0.00061 3.07229 D51 -3.13329 -0.00010 0.00008 -0.00116 -0.00108 -3.13437 D52 1.11079 -0.00003 -0.00018 -0.00058 -0.00077 1.11003 D53 -0.95041 0.00001 -0.00021 0.00014 -0.00006 -0.95047 D54 -1.12693 -0.00004 -0.00005 -0.00088 -0.00093 -1.12786 D55 3.11716 0.00002 -0.00030 -0.00031 -0.00062 3.11654 D56 1.05596 0.00006 -0.00033 0.00042 0.00009 1.05605 D57 -3.13402 0.00005 -0.00037 0.00113 0.00075 -3.13327 D58 -1.02732 0.00001 -0.00032 0.00074 0.00042 -1.02690 D59 0.99760 0.00001 -0.00036 0.00086 0.00051 0.99810 D60 0.91301 0.00004 -0.00051 0.00030 -0.00021 0.91280 D61 3.01972 0.00000 -0.00046 -0.00009 -0.00055 3.01917 D62 -1.23855 0.00000 -0.00050 0.00004 -0.00046 -1.23901 D63 -1.08816 0.00005 -0.00063 0.00082 0.00020 -1.08796 D64 1.01855 0.00000 -0.00057 0.00043 -0.00014 1.01841 D65 3.04346 0.00000 -0.00061 0.00056 -0.00005 3.04341 D66 -1.13257 0.00007 0.00003 0.00134 0.00137 -1.13120 D67 3.03024 0.00007 0.00006 0.00132 0.00138 3.03162 D68 0.98293 0.00003 0.00013 0.00106 0.00119 0.98412 D69 0.91865 -0.00001 0.00034 0.00019 0.00053 0.91918 D70 -1.20172 0.00000 0.00037 0.00017 0.00054 -1.20118 D71 3.03415 -0.00005 0.00044 -0.00009 0.00035 3.03451 D72 3.02452 0.00001 0.00038 0.00079 0.00117 3.02569 D73 0.90415 0.00002 0.00041 0.00077 0.00118 0.90533 D74 -1.14316 -0.00003 0.00048 0.00051 0.00099 -1.14217 D75 1.04425 -0.00002 0.00085 0.00058 0.00143 1.04568 D76 -3.07711 -0.00002 0.00138 0.00062 0.00199 -3.07513 D77 -0.97410 0.00004 0.00063 0.00206 0.00268 -0.97142 D78 -3.10462 -0.00004 0.00067 0.00115 0.00182 -3.10279 D79 -0.94279 -0.00003 0.00119 0.00119 0.00238 -0.94042 D80 1.16021 0.00002 0.00045 0.00263 0.00307 1.16329 D81 -1.01301 0.00001 0.00074 0.00183 0.00257 -1.01044 D82 1.14881 0.00001 0.00126 0.00187 0.00313 1.15194 D83 -3.03137 0.00007 0.00051 0.00331 0.00383 -3.02754 D84 -1.04881 0.00002 -0.00074 -0.00215 -0.00289 -1.05170 D85 1.10077 -0.00012 -0.00067 -0.00472 -0.00538 1.09538 D86 3.12468 -0.00007 -0.00047 -0.00357 -0.00404 3.12064 D87 2.92315 0.00004 -0.00112 -0.00192 -0.00304 2.92011 D88 -1.21046 -0.00010 -0.00104 -0.00449 -0.00554 -1.21600 D89 0.81345 -0.00005 -0.00085 -0.00333 -0.00419 0.80926 D90 0.97329 -0.00001 -0.00075 -0.00332 -0.00407 0.96922 D91 3.12286 -0.00015 -0.00068 -0.00589 -0.00656 3.11630 D92 -1.13641 -0.00010 -0.00049 -0.00473 -0.00522 -1.14163 D93 -2.80897 0.00001 0.00194 0.00608 0.00803 -2.80094 D94 -0.72967 0.00002 0.00219 0.00732 0.00951 -0.72016 D95 1.35256 0.00004 0.00202 0.00703 0.00906 1.36162 D96 -0.57594 -0.00005 0.00217 0.00531 0.00749 -0.56845 D97 1.50336 -0.00004 0.00242 0.00655 0.00897 1.51233 D98 -2.69759 -0.00002 0.00225 0.00626 0.00852 -2.68907 D99 1.37046 -0.00003 0.00245 0.00533 0.00778 1.37825 D100 -2.83342 -0.00003 0.00270 0.00657 0.00926 -2.82416 D101 -0.75119 -0.00001 0.00253 0.00628 0.00882 -0.74237 D102 0.95442 0.00003 -0.00013 0.00267 0.00254 0.95696 D103 3.10072 -0.00005 -0.00009 0.00164 0.00155 3.10227 D104 -1.14449 -0.00003 -0.00020 0.00216 0.00196 -1.14253 D105 -1.22956 0.00013 -0.00035 0.00558 0.00523 -1.22433 D106 0.91674 0.00005 -0.00031 0.00455 0.00425 0.92098 D107 2.95471 0.00007 -0.00041 0.00507 0.00466 2.95936 D108 2.88419 0.00007 -0.00037 0.00388 0.00350 2.88769 D109 -1.25270 -0.00001 -0.00033 0.00285 0.00252 -1.25018 D110 0.78527 0.00001 -0.00043 0.00337 0.00293 0.78820 D111 0.96770 -0.00001 -0.00216 -0.00901 -0.01118 0.95653 D112 3.04255 0.00005 -0.00190 -0.00764 -0.00954 3.03301 D113 -1.14604 -0.00002 -0.00183 -0.00854 -0.01038 -1.15641 D114 3.09942 -0.00006 -0.00213 -0.01125 -0.01338 3.08605 D115 -1.10891 -0.00001 -0.00186 -0.00988 -0.01174 -1.12066 D116 0.98569 -0.00008 -0.00179 -0.01078 -0.01258 0.97311 D117 -0.95437 0.00001 -0.00227 -0.00966 -0.01193 -0.96630 D118 1.12048 0.00006 -0.00200 -0.00830 -0.01030 1.11018 D119 -3.06811 0.00000 -0.00194 -0.00919 -0.01113 -3.07923 D120 -0.73144 0.00005 -0.00087 -0.00054 -0.00140 -0.73284 D121 1.29608 0.00001 -0.00073 -0.00161 -0.00234 1.29374 D122 -2.89298 0.00003 -0.00082 -0.00115 -0.00197 -2.89495 D123 -2.75250 -0.00002 -0.00065 -0.00107 -0.00171 -2.75421 D124 -0.72498 -0.00006 -0.00051 -0.00215 -0.00265 -0.72763 D125 1.36914 -0.00004 -0.00060 -0.00169 -0.00228 1.36686 D126 1.35081 0.00001 -0.00060 -0.00160 -0.00220 1.34861 D127 -2.90486 -0.00003 -0.00046 -0.00268 -0.00314 -2.90800 D128 -0.81074 -0.00001 -0.00055 -0.00222 -0.00277 -0.81351 D129 -0.92133 0.00001 0.00062 -0.00139 -0.00077 -0.92210 D130 -3.04850 0.00000 0.00058 -0.00115 -0.00057 -3.04907 D131 1.21947 0.00002 0.00055 -0.00135 -0.00079 1.21868 D132 -3.07583 -0.00001 0.00076 -0.00106 -0.00031 -3.07613 D133 1.08019 -0.00002 0.00071 -0.00082 -0.00011 1.08008 D134 -0.93502 -0.00001 0.00069 -0.00102 -0.00033 -0.93535 D135 1.17795 0.00000 0.00070 -0.00118 -0.00048 1.17747 D136 -0.94922 -0.00001 0.00065 -0.00093 -0.00028 -0.94950 D137 -2.96443 0.00001 0.00063 -0.00113 -0.00050 -2.96493 D138 0.39394 -0.00011 0.00228 0.00347 0.00574 0.39968 D139 2.52338 -0.00002 0.00268 0.00702 0.00970 2.53308 D140 -1.70356 -0.00006 0.00286 0.00650 0.00935 -1.69421 D141 -1.61754 -0.00004 0.00224 0.00499 0.00723 -1.61031 D142 0.51190 0.00006 0.00264 0.00855 0.01118 0.52308 D143 2.56814 0.00002 0.00281 0.00802 0.01084 2.57898 D144 2.52092 -0.00006 0.00243 0.00440 0.00683 2.52775 D145 -1.63283 0.00003 0.00283 0.00796 0.01079 -1.62204 D146 0.42342 0.00000 0.00301 0.00743 0.01044 0.43386 D147 -3.04561 -0.00010 -0.00231 -0.01611 -0.01843 -3.06403 D148 1.17901 -0.00023 -0.00226 -0.01693 -0.01919 1.15982 D149 -0.96542 -0.00019 -0.00227 -0.01680 -0.01907 -0.98449 D150 0.11113 0.00006 -0.00270 -0.00542 -0.00813 0.10301 D151 -1.96883 -0.00001 -0.00303 -0.00833 -0.01135 -1.98018 D152 2.23138 0.00000 -0.00290 -0.00754 -0.01044 2.22094 D153 -2.01054 -0.00003 -0.00296 -0.00912 -0.01208 -2.02262 D154 2.19268 -0.00010 -0.00329 -0.01202 -0.01530 2.17737 D155 0.10971 -0.00010 -0.00316 -0.01124 -0.01440 0.09531 D156 2.17545 0.00001 -0.00316 -0.00873 -0.01190 2.16355 D157 0.09548 -0.00006 -0.00349 -0.01164 -0.01512 0.08036 D158 -1.98749 -0.00006 -0.00336 -0.01085 -0.01422 -2.00170 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.033522 0.001800 NO RMS Displacement 0.005362 0.001200 NO Predicted change in Energy=-1.381614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034327 0.014637 -0.025718 2 6 0 0.036565 -0.017120 1.492052 3 6 0 1.266090 -0.061796 2.166054 4 6 0 1.355158 -0.071602 3.551824 5 6 0 0.174744 -0.039978 4.298473 6 6 0 -1.058611 0.001904 3.648866 7 6 0 -1.152270 0.018925 2.247618 8 6 0 -2.522295 0.012653 1.561950 9 6 0 -2.430781 0.482987 0.083781 10 6 0 -1.332612 -0.308084 -0.635686 11 1 0 -1.323686 -0.073924 -1.707213 12 1 0 -1.542957 -1.384443 -0.548554 13 1 0 -2.132643 1.543095 0.073653 14 6 0 -3.815809 0.353458 -0.554851 15 6 0 -4.892950 1.207951 0.162730 16 6 0 -4.994901 0.737776 1.621946 17 6 0 -3.626673 0.774475 2.335000 18 1 0 -3.754285 0.339627 3.332881 19 1 0 -3.306491 1.811975 2.495107 20 1 0 -5.720595 1.346176 2.176417 21 1 0 -5.375525 -0.294810 1.636762 22 6 0 -4.614929 2.727129 0.107160 23 1 0 -4.480570 3.088067 -0.917493 24 1 0 -5.464852 3.268463 0.532440 25 1 0 -3.719416 3.002615 0.671187 26 6 0 -6.112509 0.880368 -0.723730 27 6 0 -5.553382 0.914574 -2.176958 28 6 0 -4.019378 0.666180 -2.052561 29 1 0 -3.453954 1.557714 -2.349550 30 1 0 -3.677087 -0.151989 -2.694399 31 1 0 -6.042555 0.167025 -2.812041 32 1 0 -5.767686 1.896835 -2.611418 33 1 0 -6.439923 -0.145152 -0.484122 34 8 0 -7.185230 1.785424 -0.485608 35 1 0 -7.943101 1.490936 -1.013498 36 1 0 -4.122761 -0.698341 -0.415391 37 1 0 -2.848066 -1.042073 1.519375 38 1 0 -1.961890 0.018241 4.253841 39 8 0 0.288104 -0.055518 5.664717 40 1 0 -0.600822 -0.025711 6.051148 41 1 0 2.311114 -0.107993 4.064546 42 1 0 2.182246 -0.090991 1.578763 43 1 0 0.343755 1.015781 -0.364862 44 1 0 0.796263 -0.676248 -0.410312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518104 0.000000 3 C 2.515342 1.402857 0.000000 4 C 3.814556 2.446287 1.388665 0.000000 5 C 4.326815 2.809914 2.395564 1.397090 0.000000 6 C 3.833698 2.419011 2.758083 2.416836 1.394599 7 C 2.564388 1.409080 2.421081 2.827781 2.443449 8 C 3.009487 2.559988 3.836971 4.359053 3.842571 9 C 2.511593 2.884636 4.277792 5.164128 4.982558 10 C 1.531252 2.546875 3.829315 4.981493 5.166230 11 H 2.163208 3.476896 4.659322 5.902007 6.189888 12 H 2.172236 2.920365 4.124225 5.189964 5.315238 13 H 2.653642 3.025159 4.301767 5.183597 5.067471 14 C 3.901068 4.378118 5.779399 6.616974 6.295559 15 C 5.073221 5.250525 6.599950 7.222331 6.659071 16 C 5.341429 5.089438 6.335248 6.686012 5.873153 17 C 4.421908 3.841418 4.966591 5.197609 4.355380 18 H 5.073400 4.229239 5.169796 5.130638 4.063710 19 H 4.554783 3.940524 4.952555 5.137654 4.335996 20 H 6.304087 5.955822 7.127149 7.346299 6.417131 21 H 5.667989 5.421141 6.666746 7.001384 6.160774 22 C 5.384315 5.575412 6.826678 7.439122 6.940097 23 H 5.534034 5.987704 7.242513 8.000876 7.659172 24 H 6.414039 6.479313 7.685370 8.172224 7.545451 25 H 4.848121 4.888764 6.039910 6.595467 6.130176 26 C 6.246624 6.597445 7.980116 8.657521 8.099328 27 C 6.054768 6.751088 8.143725 9.028810 8.697920 28 C 4.578770 5.429719 6.801679 7.799942 7.643622 29 H 4.466474 5.424180 6.729956 7.785143 7.740561 30 H 4.574300 5.597836 6.933047 8.021549 7.984323 31 H 6.686951 7.450827 8.845907 9.761244 9.447596 32 H 6.625094 7.361454 8.725507 9.622640 9.317205 33 H 6.492425 6.772485 8.149419 8.778244 8.163217 34 O 7.447764 7.701598 9.048112 9.627441 8.965977 35 H 8.172792 8.498652 9.865583 10.475749 9.821413 36 H 4.235749 4.626272 6.009057 6.792584 6.412683 37 H 3.436880 3.061433 4.278483 4.768622 4.226696 38 H 4.722236 3.409186 3.845142 3.391711 2.137893 39 O 5.696523 4.180416 3.632787 2.367103 1.371027 40 H 6.110102 4.603444 4.310525 3.174048 1.916658 41 H 4.682847 3.435048 2.167598 1.085385 2.150215 42 H 2.683108 2.148703 1.088625 2.139491 3.380753 43 H 1.101386 2.146946 2.901277 4.188767 4.784338 44 H 1.098081 2.151879 2.689972 4.046787 4.792055 6 7 8 9 10 6 C 0.000000 7 C 1.404477 0.000000 8 C 2.549059 1.532041 0.000000 9 C 3.850211 2.555804 1.553890 0.000000 10 C 4.304481 2.907387 2.519489 1.532775 0.000000 11 H 5.363170 3.959633 3.483044 2.177951 1.096850 12 H 4.446896 3.152881 2.713892 2.162262 1.100176 13 H 4.038683 2.830256 2.170048 1.101280 2.137773 14 C 5.039540 3.880745 2.504031 1.530664 2.571078 15 C 5.320700 4.444460 3.001093 2.567895 3.951182 16 C 4.488239 3.959043 2.577436 3.000930 4.427537 17 C 2.986311 2.588660 1.548428 2.565758 3.906358 18 H 2.735062 2.837451 2.181950 3.511249 4.693992 19 H 3.108132 2.813707 2.173317 2.889217 4.265292 20 H 5.070431 4.757757 3.519229 3.993382 5.467988 21 H 4.772039 4.278722 2.870723 3.418807 4.637817 22 C 5.711211 4.889369 3.723427 3.131649 4.531881 23 H 6.487360 5.524051 4.409155 3.462749 4.639277 24 H 6.308525 5.665659 4.507642 4.143159 5.588526 25 H 4.995070 4.240021 3.341621 2.890355 4.285496 26 C 6.740415 5.845936 4.343605 3.790134 4.926215 27 C 7.414591 6.304669 4.896977 3.879156 4.656749 28 C 6.458612 5.208722 3.966491 2.668550 3.189896 29 H 6.643735 5.366524 4.307556 2.850092 3.304334 30 H 6.864190 5.552247 4.413294 3.110427 3.123976 31 H 8.161512 7.038250 5.616748 4.640100 5.210164 32 H 8.059609 6.959801 5.612460 4.516414 5.332454 33 H 6.786880 5.953873 4.422570 4.097597 5.112157 34 O 7.603307 6.854753 5.392418 4.962392 6.217591 35 H 8.446956 7.675746 6.180889 5.710137 6.861325 36 H 5.137854 4.053382 2.641379 2.123089 2.825909 37 H 2.970988 2.128797 1.104711 2.135618 2.734892 38 H 1.087279 2.163426 2.749611 4.221996 4.940643 39 O 2.424994 3.709014 4.973498 6.231306 6.510422 40 H 2.445669 3.843557 4.883281 6.262347 6.732682 41 H 3.397044 3.913101 5.444206 6.219430 5.950542 42 H 3.846700 3.402711 4.705713 4.883076 4.159944 43 H 4.370879 3.171256 3.596264 2.860628 2.153176 44 H 4.514130 3.368181 3.921382 3.464357 2.172199 11 12 13 14 15 11 H 0.000000 12 H 1.762961 0.000000 13 H 2.537843 3.050468 0.000000 14 C 2.778718 2.861154 2.154832 0.000000 15 C 4.228421 4.295217 2.782005 1.550907 0.000000 16 C 5.021949 4.596825 3.352352 2.505275 1.536479 17 C 4.728956 4.161453 2.817196 2.926477 2.551493 18 H 5.610828 4.788312 3.834140 3.888243 3.478563 19 H 5.014742 4.753001 2.704377 3.418906 2.884732 20 H 6.035899 5.686335 4.163386 3.474697 2.181521 21 H 5.258171 4.544391 4.041966 2.766972 2.159615 22 C 4.687231 5.174167 2.750419 2.590591 1.545408 23 H 4.537374 5.363678 2.980280 2.837517 2.207210 24 H 5.773809 6.180563 3.780344 3.521193 2.170131 25 H 4.567429 5.046883 2.237207 2.920700 2.203754 26 C 4.981038 5.103026 4.112707 2.362411 1.542870 27 C 4.368995 4.901091 4.142674 2.442385 2.448751 28 C 2.816696 3.549614 2.974817 1.543494 2.442163 29 H 2.759145 3.943576 2.760071 2.191374 2.916265 30 H 2.553258 3.267737 3.594542 2.202814 3.389830 31 H 4.852466 5.270371 5.050565 3.176171 3.354755 32 H 4.944756 5.733283 4.533020 3.228204 2.989251 33 H 5.260885 5.051760 4.659823 2.672001 2.154630 34 O 6.269545 6.472037 5.089217 3.661737 2.451196 35 H 6.837155 7.031773 5.911518 4.305665 3.281313 36 H 3.145397 2.672800 3.037066 1.104514 2.135735 37 H 3.697556 2.469182 3.047135 2.680755 3.329361 38 H 5.995829 5.020560 4.452898 5.164581 5.171432 39 O 7.546096 6.612380 6.298855 7.462733 7.662345 40 H 7.792113 6.803664 6.366952 7.356571 7.390382 41 H 6.821007 6.145232 6.196797 7.687063 8.297856 42 H 4.805152 4.480583 4.853232 6.381732 7.331493 43 H 2.402025 3.058512 2.569611 4.216247 5.266722 44 H 2.557133 2.447979 3.706508 4.727832 6.020443 16 17 18 19 20 16 C 0.000000 17 C 1.543321 0.000000 18 H 2.150570 1.095968 0.000000 19 H 2.183355 1.097523 1.752197 0.000000 20 H 1.097370 2.176350 2.493377 2.479199 0.000000 21 H 1.100604 2.165501 2.430587 3.075094 1.761573 22 C 2.529126 3.122944 4.104406 2.872596 2.722379 23 H 3.498164 4.081735 5.113423 3.827886 3.760867 24 H 2.795041 3.584425 4.398476 3.260666 2.542292 25 H 2.767725 2.782352 3.765281 2.216938 3.002369 26 C 2.602226 3.942896 4.723317 4.370646 2.963347 27 C 3.843805 4.908117 5.824573 5.261373 4.377912 28 C 3.802469 4.406432 5.401843 4.743663 4.608773 29 H 4.338156 4.752716 5.819276 4.853566 5.066240 30 H 4.599908 5.114268 6.047790 5.561068 5.490471 31 H 4.591685 5.718174 6.559424 6.193362 5.136026 32 H 4.456678 5.505513 6.466326 5.669328 4.819626 33 H 2.702439 4.087486 4.692247 4.746004 3.133682 34 O 3.215104 4.652008 5.333158 4.891828 3.069930 35 H 4.025506 5.509747 6.145137 5.823360 3.890507 36 H 2.640796 3.159105 3.906750 3.929247 3.667505 37 H 2.790570 2.138065 2.453392 3.050868 3.793001 38 H 4.079676 2.650536 2.040621 2.849312 4.495216 39 O 6.699511 5.205899 4.683429 5.143449 7.087838 40 H 6.285592 4.858583 4.179327 4.831476 6.565645 41 H 7.749804 6.247191 6.125745 6.140595 8.377827 42 H 7.224967 5.921525 6.205220 5.881088 8.054658 43 H 5.703151 4.807471 5.560973 4.705066 6.583585 44 H 6.298184 5.404045 5.979213 5.609395 7.297315 21 22 23 24 25 21 H 0.000000 22 C 3.471355 0.000000 23 H 4.332323 1.094643 0.000000 24 H 3.731545 1.093744 1.761721 0.000000 25 H 3.814190 1.093600 1.763678 1.771009 0.000000 26 C 2.737903 2.518661 2.752219 2.774964 3.489502 27 C 4.004835 3.063209 2.731529 3.590191 3.979356 28 C 4.046448 3.044107 2.714151 3.942525 3.601070 29 H 4.797392 2.958179 2.333819 3.908484 3.359027 30 H 4.654466 4.125240 3.781659 5.030715 4.613078 31 H 4.522175 4.136905 3.815966 4.597632 5.056720 32 H 4.796262 3.067393 2.438254 3.443387 4.024133 33 H 2.377707 3.454014 3.805336 3.692822 4.317909 34 O 3.479491 2.800826 3.032917 2.489082 3.851181 35 H 4.099416 3.723006 3.814337 3.419246 4.791957 36 H 2.437947 3.499876 3.836277 4.293615 3.878197 37 H 2.638225 4.395798 5.065713 5.138320 4.223526 38 H 4.312773 5.618866 6.519990 6.056692 4.983051 39 O 6.954019 7.916394 8.714807 8.395571 7.095614 40 H 6.508226 7.682589 8.562126 8.060180 6.916673 41 H 8.063092 8.465748 9.009022 9.183783 7.586703 42 H 7.560741 7.503932 7.792998 8.417769 6.724857 43 H 6.199541 5.266884 5.279572 6.294414 4.640072 44 H 6.513600 6.413404 6.501713 7.459966 5.924106 26 27 28 29 30 26 C 0.000000 27 C 1.557455 0.000000 28 C 2.488547 1.558956 0.000000 29 H 3.189045 2.202502 1.096695 0.000000 30 H 3.298573 2.219411 1.094770 1.758350 0.000000 31 H 2.207893 1.096107 2.217930 2.974689 2.389780 32 H 2.171514 1.095225 2.209844 2.353069 2.928339 33 H 1.102861 2.185101 2.996214 3.910958 3.538169 34 O 1.423572 2.506386 3.705491 4.177147 4.575958 35 H 1.951365 2.719668 4.141917 4.684223 4.870679 36 H 2.558612 2.784114 2.133760 3.045991 2.385583 37 H 4.402714 4.980972 4.129023 4.700487 4.385820 38 H 6.538128 7.420068 6.665117 6.942695 7.158835 39 O 9.091534 9.826287 8.867448 8.990773 9.252398 40 H 8.780584 9.649545 8.822434 9.012177 9.271675 41 H 9.739706 10.092191 8.837051 8.783577 9.030162 42 H 8.663023 8.657744 7.226338 7.065169 7.252269 43 H 6.467648 6.170102 4.691213 4.319174 4.791408 44 H 7.088895 6.780100 5.262081 5.178376 5.050026 31 32 33 34 35 31 H 0.000000 32 H 1.762965 0.000000 33 H 2.382133 3.024400 0.000000 34 O 3.055685 2.557520 2.069446 0.000000 35 H 2.932503 2.729566 2.283981 0.969412 0.000000 36 H 3.190360 3.776672 2.383271 3.943696 4.443610 37 H 5.516144 5.850197 4.209502 5.552088 6.228239 38 H 8.160922 8.071244 6.521332 7.271079 8.104849 39 O 10.582164 10.439285 9.114966 9.852222 10.711807 40 H 10.402198 10.268043 8.764652 9.453244 10.301384 41 H 10.823440 10.670278 9.862678 10.699041 11.553875 42 H 9.327008 9.203830 8.865677 9.774055 10.570949 43 H 6.891591 6.570615 6.883333 7.569183 8.325772 44 H 7.297181 7.385868 7.256026 8.352828 9.024246 36 37 38 39 40 36 H 0.000000 37 H 2.342289 0.000000 38 H 5.194668 3.063801 0.000000 39 O 7.539009 5.290814 2.656781 0.000000 40 H 7.394093 5.159464 2.254939 0.969746 0.000000 41 H 7.862130 5.828167 4.279057 2.579897 3.526007 42 H 6.640680 5.119777 4.933744 4.503782 5.268013 43 H 4.784405 4.239438 5.257708 6.124263 6.568266 44 H 4.919077 4.139887 5.462971 6.127766 6.642704 41 42 43 44 41 H 0.000000 42 H 2.489179 0.000000 43 H 4.975241 2.895284 0.000000 44 H 4.758366 2.493971 1.752082 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.580908 2.446131 0.200175 2 6 0 2.469033 1.218979 0.100326 3 6 0 3.845895 1.359806 0.329291 4 6 0 4.722637 0.284120 0.278158 5 6 0 4.211547 -0.982294 -0.016534 6 6 0 2.846285 -1.144573 -0.250267 7 6 0 1.955646 -0.060143 -0.192572 8 6 0 0.469186 -0.260133 -0.504962 9 6 0 -0.398170 0.907973 0.040745 10 6 0 0.196229 2.243128 -0.421264 11 1 0 -0.459488 3.077275 -0.143210 12 1 0 0.267922 2.249101 -1.519085 13 1 0 -0.352505 0.890919 1.140946 14 6 0 -1.847690 0.683564 -0.396821 15 6 0 -2.437562 -0.649803 0.131855 16 6 0 -1.589533 -1.808305 -0.415401 17 6 0 -0.093936 -1.637042 -0.075256 18 1 0 0.459778 -2.440988 -0.573469 19 1 0 0.072009 -1.776246 1.000681 20 1 0 -1.951455 -2.770244 -0.030816 21 1 0 -1.702902 -1.845682 -1.509513 22 6 0 -2.514632 -0.723488 1.673580 23 1 0 -3.065577 0.119236 2.103137 24 1 0 -3.038590 -1.637129 1.968543 25 1 0 -1.523296 -0.735691 2.135170 26 6 0 -3.864623 -0.545509 -0.445264 27 6 0 -4.269239 0.939572 -0.207599 28 6 0 -2.933490 1.732465 -0.075546 29 1 0 -2.812197 2.126937 0.940535 30 1 0 -2.890488 2.590810 -0.753717 31 1 0 -4.895987 1.319330 -1.022719 32 1 0 -4.863765 0.997764 0.710372 33 1 0 -3.806457 -0.737468 -1.529732 34 8 0 -4.738068 -1.495662 0.155454 35 1 0 -5.595634 -1.433212 -0.292252 36 1 0 -1.826767 0.589085 -1.497087 37 1 0 0.370016 -0.216496 -1.604347 38 1 0 2.476075 -2.139589 -0.484926 39 8 0 5.097282 -2.027620 -0.066332 40 1 0 4.609306 -2.839409 -0.274382 41 1 0 5.786872 0.403110 0.455095 42 1 0 4.238859 2.349881 0.553866 43 1 0 1.454941 2.713441 1.261179 44 1 0 2.084676 3.304827 -0.263120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8049135 0.1861613 0.1591527 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1618.6347744401 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.61D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000094 -0.000031 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -850.816084878 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000188813 0.000023941 -0.000206663 2 6 -0.000072723 0.000007746 0.000497815 3 6 0.000043712 -0.000016704 -0.000161467 4 6 -0.000383165 0.000013156 0.000042107 5 6 0.000371231 -0.000032833 0.000283883 6 6 0.000013669 0.000037794 -0.000510501 7 6 0.000360714 -0.000014836 0.000196247 8 6 -0.000230058 0.000131885 -0.000197956 9 6 0.000053552 0.000039104 0.000332931 10 6 -0.000051212 -0.000157962 -0.000177879 11 1 0.000030967 -0.000020101 0.000086230 12 1 0.000031070 0.000080326 0.000019632 13 1 -0.000000665 -0.000120637 -0.000030141 14 6 -0.000324351 -0.000192631 0.000105113 15 6 0.000025305 0.000244934 -0.000126730 16 6 -0.000049008 0.000026740 0.000101833 17 6 0.000138633 -0.000052920 -0.000006263 18 1 -0.000024912 0.000058249 -0.000037376 19 1 -0.000034519 -0.000099089 0.000049327 20 1 0.000016130 -0.000037544 0.000036102 21 1 0.000019450 0.000068371 -0.000001003 22 6 -0.000075569 -0.000394499 -0.000092498 23 1 -0.000011761 0.000045193 0.000078287 24 1 0.000069740 0.000039314 0.000002702 25 1 -0.000067927 0.000127426 -0.000063994 26 6 0.000002043 0.000006452 -0.000253700 27 6 -0.000079222 -0.000007908 0.000213962 28 6 0.000181466 0.000053904 -0.000342088 29 1 -0.000058031 -0.000105526 0.000045264 30 1 0.000001975 0.000063397 0.000044193 31 1 0.000062935 0.000047003 0.000006133 32 1 -0.000028076 -0.000066850 -0.000026101 33 1 0.000072539 -0.000005952 0.000070798 34 8 -0.000232040 -0.000108073 0.000168645 35 1 0.000266002 0.000145942 -0.000068795 36 1 0.000054070 0.000154853 0.000011628 37 1 0.000004673 0.000014858 -0.000050646 38 1 -0.000019031 -0.000033423 0.000017246 39 8 -0.000031074 0.000023154 -0.000131257 40 1 -0.000039085 0.000002843 -0.000031717 41 1 0.000021637 0.000000436 -0.000112755 42 1 -0.000053483 0.000016933 0.000121525 43 1 -0.000049845 -0.000060371 0.000012614 44 1 -0.000114569 0.000053905 0.000085315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510501 RMS 0.000140251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350254 RMS 0.000062542 Search for a local minimum. Step number 6 out of a maximum of 264 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= -1.46D-05 DEPred=-1.38D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 1.4270D+00 2.3189D-01 Trust test= 1.06D+00 RLast= 7.73D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00246 0.00460 0.00497 0.00605 Eigenvalues --- 0.00882 0.00956 0.01311 0.01359 0.01626 Eigenvalues --- 0.01674 0.02016 0.02215 0.02314 0.02536 Eigenvalues --- 0.02733 0.02810 0.02827 0.02849 0.02862 Eigenvalues --- 0.02879 0.03088 0.03334 0.03518 0.03619 Eigenvalues --- 0.03890 0.04061 0.04381 0.04441 0.04515 Eigenvalues --- 0.04679 0.04860 0.04982 0.05044 0.05118 Eigenvalues --- 0.05221 0.05283 0.05388 0.05528 0.05555 Eigenvalues --- 0.05613 0.05682 0.05838 0.05910 0.06198 Eigenvalues --- 0.06917 0.07139 0.07144 0.07275 0.07908 Eigenvalues --- 0.07976 0.08189 0.08345 0.08539 0.09515 Eigenvalues --- 0.09989 0.11133 0.11600 0.11897 0.13499 Eigenvalues --- 0.13865 0.15458 0.15927 0.15968 0.16000 Eigenvalues --- 0.16000 0.16022 0.16067 0.16203 0.16376 Eigenvalues --- 0.16899 0.18552 0.18751 0.19553 0.21170 Eigenvalues --- 0.22137 0.22377 0.23139 0.24648 0.24817 Eigenvalues --- 0.24907 0.26054 0.26581 0.27059 0.27604 Eigenvalues --- 0.27929 0.28180 0.28277 0.28518 0.28737 Eigenvalues --- 0.28926 0.29074 0.29811 0.30529 0.31720 Eigenvalues --- 0.31811 0.31900 0.31957 0.31969 0.31983 Eigenvalues --- 0.31988 0.32003 0.32009 0.32015 0.32026 Eigenvalues --- 0.32080 0.32103 0.32173 0.32187 0.32297 Eigenvalues --- 0.32511 0.32723 0.33126 0.33270 0.33754 Eigenvalues --- 0.34765 0.44532 0.47614 0.50184 0.53108 Eigenvalues --- 0.53158 0.54489 0.55226 0.56693 0.57795 Eigenvalues --- 0.59507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.51663233D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11958 -0.05137 -0.10383 0.03562 Iteration 1 RMS(Cart)= 0.00228645 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86880 0.00013 -0.00002 0.00027 0.00025 2.86905 R2 2.89365 0.00007 0.00001 0.00007 0.00008 2.89373 R3 2.08132 -0.00007 0.00006 -0.00012 -0.00006 2.08126 R4 2.07507 -0.00014 0.00004 -0.00035 -0.00031 2.07476 R5 2.65102 -0.00015 -0.00002 -0.00021 -0.00024 2.65078 R6 2.66278 -0.00028 -0.00023 -0.00061 -0.00084 2.66194 R7 2.62420 -0.00011 -0.00022 -0.00037 -0.00059 2.62360 R8 2.05720 -0.00011 0.00003 -0.00024 -0.00021 2.05699 R9 2.64012 -0.00024 -0.00002 -0.00032 -0.00034 2.63978 R10 2.05108 -0.00003 0.00007 -0.00006 0.00001 2.05109 R11 2.63541 0.00010 -0.00024 -0.00011 -0.00035 2.63506 R12 2.59086 -0.00017 0.00003 -0.00019 -0.00016 2.59070 R13 2.65408 -0.00035 -0.00005 -0.00045 -0.00051 2.65357 R14 2.05466 0.00002 0.00011 0.00003 0.00014 2.05480 R15 2.89514 0.00020 -0.00018 0.00063 0.00045 2.89558 R16 2.93643 -0.00018 0.00001 -0.00060 -0.00058 2.93584 R17 2.92611 -0.00004 -0.00008 -0.00006 -0.00014 2.92596 R18 2.08760 -0.00001 0.00002 0.00000 0.00002 2.08762 R19 2.89653 0.00009 0.00009 0.00020 0.00029 2.89682 R20 2.08112 -0.00011 -0.00001 -0.00024 -0.00026 2.08086 R21 2.89254 0.00014 0.00015 0.00018 0.00032 2.89286 R22 2.07275 -0.00009 0.00006 -0.00017 -0.00011 2.07264 R23 2.07903 -0.00009 0.00003 -0.00018 -0.00015 2.07888 R24 2.93079 -0.00003 -0.00019 0.00002 -0.00017 2.93062 R25 2.91678 0.00014 0.00020 0.00045 0.00065 2.91743 R26 2.08723 -0.00016 0.00001 -0.00045 -0.00044 2.08679 R27 2.90353 0.00013 0.00005 0.00039 0.00044 2.90396 R28 2.92040 -0.00020 -0.00014 -0.00039 -0.00053 2.91986 R29 2.91560 -0.00008 -0.00003 -0.00016 -0.00020 2.91541 R30 2.91645 0.00003 -0.00008 0.00024 0.00016 2.91661 R31 2.07373 -0.00001 0.00007 -0.00001 0.00006 2.07379 R32 2.07984 -0.00007 0.00002 -0.00015 -0.00013 2.07971 R33 2.07108 -0.00005 0.00009 -0.00013 -0.00004 2.07104 R34 2.07402 -0.00010 0.00007 -0.00024 -0.00017 2.07384 R35 2.06858 -0.00006 0.00009 -0.00020 -0.00010 2.06847 R36 2.06688 -0.00003 0.00000 -0.00005 -0.00005 2.06683 R37 2.06661 -0.00006 0.00005 -0.00012 -0.00007 2.06654 R38 2.94316 -0.00009 -0.00033 -0.00051 -0.00084 2.94232 R39 2.08411 0.00000 0.00009 0.00010 0.00019 2.08430 R40 2.69016 0.00002 -0.00015 -0.00016 -0.00031 2.68985 R41 2.94600 0.00003 0.00003 0.00014 0.00017 2.94617 R42 2.07134 -0.00007 0.00005 -0.00016 -0.00011 2.07123 R43 2.06967 -0.00004 0.00002 -0.00004 -0.00003 2.06965 R44 2.07245 -0.00013 0.00012 -0.00039 -0.00027 2.07219 R45 2.06882 -0.00008 0.00004 -0.00013 -0.00008 2.06873 R46 1.83192 -0.00021 -0.00009 -0.00032 -0.00041 1.83151 R47 1.83255 0.00002 -0.00001 0.00004 0.00003 1.83259 A1 1.97704 0.00001 0.00001 -0.00023 -0.00022 1.97683 A2 1.90335 0.00002 -0.00014 0.00020 0.00006 1.90341 A3 1.91344 -0.00003 0.00012 -0.00016 -0.00004 1.91340 A4 1.89622 -0.00002 -0.00011 -0.00005 -0.00016 1.89606 A5 1.92549 0.00000 0.00009 -0.00006 0.00003 1.92552 A6 1.84328 0.00002 0.00003 0.00034 0.00036 1.84364 A7 2.07408 -0.00001 0.00006 0.00003 0.00009 2.07416 A8 2.13449 -0.00005 -0.00007 -0.00027 -0.00035 2.13415 A9 2.07447 0.00006 0.00001 0.00025 0.00026 2.07473 A10 2.13635 -0.00005 -0.00005 -0.00023 -0.00028 2.13607 A11 2.07060 0.00010 -0.00003 0.00041 0.00038 2.07098 A12 2.07623 -0.00005 0.00008 -0.00018 -0.00009 2.07614 A13 2.07027 0.00006 0.00005 0.00029 0.00034 2.07062 A14 2.12719 -0.00015 0.00009 -0.00058 -0.00049 2.12670 A15 2.08571 0.00008 -0.00014 0.00029 0.00015 2.08585 A16 2.09319 -0.00016 -0.00003 -0.00046 -0.00049 2.09271 A17 2.05155 0.00019 -0.00001 0.00054 0.00052 2.05208 A18 2.13843 -0.00003 0.00005 -0.00008 -0.00003 2.13840 A19 2.12242 0.00011 0.00001 0.00039 0.00040 2.12282 A20 2.06688 -0.00006 0.00007 -0.00022 -0.00014 2.06674 A21 2.09387 -0.00005 -0.00008 -0.00017 -0.00025 2.09362 A22 2.06963 -0.00003 0.00001 -0.00024 -0.00023 2.06940 A23 2.11109 0.00007 0.00008 0.00025 0.00032 2.11141 A24 2.10146 -0.00004 -0.00009 -0.00001 -0.00011 2.10135 A25 1.95178 0.00000 0.00016 0.00000 0.00016 1.95194 A26 1.99582 -0.00004 -0.00011 0.00020 0.00008 1.99591 A27 1.85966 0.00002 -0.00015 -0.00001 -0.00015 1.85951 A28 1.94766 0.00006 0.00000 0.00013 0.00013 1.94779 A29 1.84387 -0.00004 -0.00002 -0.00048 -0.00051 1.84336 A30 1.85319 0.00000 0.00012 0.00011 0.00023 1.85341 A31 1.90974 -0.00002 -0.00002 -0.00010 -0.00012 1.90963 A32 1.89237 0.00003 -0.00016 0.00041 0.00025 1.89261 A33 1.89440 0.00000 0.00003 -0.00019 -0.00015 1.89425 A34 1.87395 -0.00002 -0.00005 -0.00018 -0.00024 1.87372 A35 1.99191 0.00002 0.00019 -0.00001 0.00018 1.99208 A36 1.89925 -0.00001 0.00000 0.00010 0.00010 1.89935 A37 1.92178 -0.00003 0.00002 -0.00043 -0.00041 1.92138 A38 1.91441 -0.00002 -0.00003 -0.00012 -0.00016 1.91425 A39 1.92338 0.00001 -0.00004 -0.00001 -0.00006 1.92332 A40 1.93286 0.00003 0.00005 0.00020 0.00025 1.93311 A41 1.90792 0.00001 0.00001 0.00017 0.00019 1.90811 A42 1.86271 0.00000 -0.00001 0.00021 0.00020 1.86291 A43 1.97010 0.00002 0.00000 0.00006 0.00007 1.97016 A44 2.10255 -0.00004 -0.00006 -0.00007 -0.00013 2.10242 A45 1.85393 -0.00002 0.00004 -0.00050 -0.00046 1.85347 A46 1.81907 0.00001 -0.00026 0.00068 0.00042 1.81950 A47 1.84755 0.00000 0.00000 0.00008 0.00008 1.84763 A48 1.85334 0.00004 0.00030 -0.00026 0.00004 1.85338 A49 1.89326 -0.00006 0.00020 -0.00013 0.00007 1.89333 A50 1.98234 0.00005 -0.00033 0.00071 0.00038 1.98272 A51 1.73774 0.00000 -0.00020 -0.00049 -0.00070 1.73704 A52 1.92506 0.00004 0.00011 0.00030 0.00041 1.92547 A53 2.01334 0.00004 0.00013 0.00004 0.00018 2.01352 A54 1.90738 -0.00007 0.00006 -0.00047 -0.00041 1.90697 A55 1.95270 0.00002 0.00002 0.00073 0.00075 1.95346 A56 1.93273 0.00004 0.00007 0.00043 0.00051 1.93324 A57 1.89951 -0.00002 0.00002 -0.00048 -0.00047 1.89905 A58 1.91733 -0.00001 -0.00011 -0.00003 -0.00015 1.91719 A59 1.89936 -0.00002 0.00004 -0.00040 -0.00036 1.89900 A60 1.85944 -0.00001 -0.00003 -0.00032 -0.00036 1.85908 A61 1.97137 -0.00001 -0.00005 0.00070 0.00065 1.97201 A62 1.92027 0.00003 -0.00004 0.00016 0.00012 1.92039 A63 1.90694 0.00001 0.00002 0.00001 0.00003 1.90697 A64 1.88390 -0.00002 -0.00004 -0.00053 -0.00057 1.88333 A65 1.92678 0.00002 0.00010 0.00009 0.00019 1.92697 A66 1.85065 -0.00003 0.00002 -0.00051 -0.00049 1.85016 A67 1.96046 0.00005 -0.00011 0.00049 0.00038 1.96084 A68 1.91002 0.00004 -0.00008 0.00012 0.00003 1.91006 A69 1.95671 0.00018 -0.00001 0.00084 0.00083 1.95754 A70 1.87146 -0.00006 0.00027 -0.00024 0.00004 1.87149 A71 1.87465 -0.00011 -0.00006 -0.00059 -0.00065 1.87400 A72 1.88715 -0.00012 0.00001 -0.00073 -0.00071 1.88644 A73 1.82107 0.00001 -0.00023 -0.00004 -0.00027 1.82080 A74 1.88312 -0.00002 -0.00007 -0.00051 -0.00058 1.88254 A75 1.94394 -0.00005 0.00015 -0.00019 -0.00003 1.94390 A76 1.90681 -0.00001 0.00003 0.00006 0.00009 1.90690 A77 1.99614 0.00003 -0.00004 0.00028 0.00024 1.99638 A78 1.90830 0.00003 0.00014 0.00033 0.00047 1.90877 A79 1.84970 0.00006 -0.00017 0.00029 0.00012 1.84982 A80 1.94489 0.00001 0.00039 0.00045 0.00084 1.94573 A81 1.89609 -0.00002 -0.00031 -0.00015 -0.00046 1.89563 A82 1.95703 -0.00005 0.00043 -0.00015 0.00028 1.95732 A83 1.94668 0.00000 -0.00037 -0.00007 -0.00044 1.94624 A84 1.86973 -0.00001 0.00001 -0.00036 -0.00035 1.86938 A85 1.81263 -0.00011 0.00005 -0.00056 -0.00051 1.81213 A86 1.93850 0.00002 0.00051 0.00025 0.00076 1.93927 A87 1.95652 0.00003 -0.00043 -0.00020 -0.00063 1.95589 A88 1.93498 0.00003 -0.00002 0.00028 0.00026 1.93523 A89 1.96054 0.00005 -0.00008 0.00027 0.00018 1.96072 A90 1.86249 -0.00002 -0.00001 -0.00003 -0.00004 1.86245 A91 1.88062 -0.00010 -0.00008 -0.00047 -0.00055 1.88006 A92 1.89754 -0.00008 -0.00020 -0.00040 -0.00061 1.89693 D1 2.87595 -0.00002 -0.00051 -0.00150 -0.00201 2.87393 D2 -0.28431 0.00000 -0.00076 -0.00120 -0.00196 -0.28627 D3 -1.29335 -0.00002 -0.00075 -0.00157 -0.00232 -1.29567 D4 1.82958 -0.00001 -0.00099 -0.00127 -0.00226 1.82731 D5 0.71696 0.00000 -0.00073 -0.00114 -0.00187 0.71508 D6 -2.44330 0.00002 -0.00097 -0.00084 -0.00182 -2.44512 D7 0.81234 0.00002 0.00029 0.00154 0.00183 0.81417 D8 2.94366 0.00002 0.00034 0.00144 0.00178 2.94544 D9 -1.29372 0.00002 0.00028 0.00161 0.00189 -1.29182 D10 -1.30556 0.00000 0.00054 0.00147 0.00201 -1.30356 D11 0.82576 0.00000 0.00059 0.00136 0.00195 0.82771 D12 2.87156 0.00000 0.00054 0.00153 0.00207 2.87364 D13 2.96472 -0.00002 0.00052 0.00113 0.00164 2.96636 D14 -1.18715 -0.00001 0.00057 0.00102 0.00159 -1.18556 D15 0.85866 -0.00001 0.00052 0.00119 0.00171 0.86037 D16 3.12339 0.00003 -0.00040 0.00022 -0.00018 3.12321 D17 -0.01952 0.00003 -0.00039 0.00028 -0.00011 -0.01963 D18 -0.00019 0.00001 -0.00017 -0.00006 -0.00023 -0.00042 D19 3.14008 0.00001 -0.00015 0.00000 -0.00015 3.13993 D20 -3.12840 -0.00004 0.00049 -0.00037 0.00012 -3.12828 D21 0.06107 -0.00004 0.00071 -0.00012 0.00059 0.06166 D22 -0.00548 -0.00002 0.00025 -0.00008 0.00017 -0.00530 D23 -3.09919 -0.00002 0.00046 0.00017 0.00064 -3.09855 D24 0.00360 0.00000 -0.00006 0.00012 0.00006 0.00366 D25 3.13974 0.00000 -0.00005 -0.00008 -0.00014 3.13960 D26 -3.13667 0.00001 -0.00007 0.00006 -0.00002 -3.13669 D27 -0.00054 0.00000 -0.00007 -0.00015 -0.00021 -0.00075 D28 -0.00123 -0.00001 0.00020 -0.00003 0.00017 -0.00106 D29 3.13739 0.00000 0.00014 0.00003 0.00017 3.13757 D30 -3.13749 0.00000 0.00019 0.00017 0.00036 -3.13714 D31 0.00113 0.00000 0.00013 0.00023 0.00037 0.00149 D32 -0.00458 0.00000 -0.00011 -0.00011 -0.00022 -0.00480 D33 3.13359 0.00000 -0.00002 -0.00036 -0.00037 3.13322 D34 3.14014 -0.00001 -0.00005 -0.00018 -0.00023 3.13990 D35 -0.00488 -0.00001 0.00004 -0.00043 -0.00038 -0.00526 D36 3.13674 0.00000 -0.00010 -0.00004 -0.00014 3.13659 D37 -0.00791 0.00001 -0.00016 0.00002 -0.00014 -0.00805 D38 0.00793 0.00002 -0.00011 0.00016 0.00005 0.00798 D39 3.10192 0.00002 -0.00033 -0.00008 -0.00040 3.10152 D40 -3.13019 0.00002 -0.00021 0.00041 0.00020 -3.12998 D41 -0.03620 0.00003 -0.00042 0.00017 -0.00025 -0.03645 D42 -0.36616 0.00002 -0.00020 0.00088 0.00069 -0.36547 D43 -2.60118 -0.00003 -0.00024 0.00054 0.00030 -2.60088 D44 1.64041 -0.00002 -0.00022 0.00030 0.00008 1.64049 D45 2.82418 0.00002 0.00002 0.00114 0.00117 2.82534 D46 0.58916 -0.00003 -0.00002 0.00080 0.00078 0.58994 D47 -1.45243 -0.00002 0.00000 0.00056 0.00056 -1.45188 D48 0.88838 -0.00001 -0.00032 -0.00045 -0.00076 0.88762 D49 -1.15040 0.00001 -0.00015 -0.00041 -0.00056 -1.15096 D50 3.07229 0.00001 -0.00007 -0.00065 -0.00073 3.07156 D51 -3.13437 -0.00001 -0.00033 -0.00008 -0.00041 -3.13478 D52 1.11003 0.00001 -0.00017 -0.00003 -0.00020 1.10982 D53 -0.95047 0.00000 -0.00009 -0.00028 -0.00037 -0.95084 D54 -1.12786 -0.00001 -0.00021 -0.00016 -0.00037 -1.12823 D55 3.11654 0.00001 -0.00005 -0.00012 -0.00016 3.11638 D56 1.05605 0.00001 0.00003 -0.00036 -0.00033 1.05572 D57 -3.13327 0.00001 0.00033 -0.00115 -0.00082 -3.13409 D58 -1.02690 0.00000 0.00021 -0.00124 -0.00103 -1.02793 D59 0.99810 -0.00001 0.00023 -0.00176 -0.00154 0.99657 D60 0.91280 0.00000 0.00020 -0.00143 -0.00122 0.91158 D61 3.01917 -0.00002 0.00009 -0.00152 -0.00143 3.01774 D62 -1.23901 -0.00003 0.00010 -0.00204 -0.00194 -1.24095 D63 -1.08796 0.00002 0.00016 -0.00098 -0.00081 -1.08878 D64 1.01841 0.00000 0.00005 -0.00107 -0.00102 1.01739 D65 3.04341 0.00000 0.00006 -0.00159 -0.00153 3.04188 D66 -1.13120 -0.00002 0.00032 -0.00083 -0.00051 -1.13171 D67 3.03162 0.00001 0.00032 -0.00053 -0.00021 3.03141 D68 0.98412 -0.00002 0.00029 -0.00100 -0.00072 0.98341 D69 0.91918 -0.00001 0.00009 -0.00050 -0.00041 0.91877 D70 -1.20118 0.00002 0.00008 -0.00019 -0.00011 -1.20129 D71 3.03451 -0.00001 0.00006 -0.00067 -0.00062 3.03389 D72 3.02569 -0.00002 0.00016 -0.00051 -0.00035 3.02535 D73 0.90533 0.00001 0.00016 -0.00020 -0.00004 0.90529 D74 -1.14217 -0.00002 0.00013 -0.00068 -0.00055 -1.14272 D75 1.04568 0.00002 -0.00024 0.00130 0.00106 1.04675 D76 -3.07513 0.00002 -0.00066 0.00230 0.00164 -3.07348 D77 -0.97142 0.00003 -0.00026 0.00148 0.00121 -0.97021 D78 -3.10279 0.00001 -0.00011 0.00103 0.00092 -3.10188 D79 -0.94042 0.00001 -0.00054 0.00203 0.00149 -0.93892 D80 1.16329 0.00002 -0.00014 0.00121 0.00107 1.16436 D81 -1.01044 -0.00001 -0.00006 0.00086 0.00080 -1.00963 D82 1.15194 -0.00001 -0.00048 0.00186 0.00138 1.15332 D83 -3.02754 0.00000 -0.00008 0.00104 0.00095 -3.02659 D84 -1.05170 0.00002 0.00036 0.00001 0.00037 -1.05133 D85 1.09538 0.00006 0.00041 0.00079 0.00121 1.09659 D86 3.12064 0.00000 0.00023 0.00025 0.00049 3.12113 D87 2.92011 0.00005 0.00064 -0.00049 0.00015 2.92026 D88 -1.21600 0.00009 0.00069 0.00029 0.00098 -1.21501 D89 0.80926 0.00003 0.00051 -0.00025 0.00026 0.80952 D90 0.96922 0.00000 0.00041 -0.00051 -0.00010 0.96912 D91 3.11630 0.00004 0.00046 0.00027 0.00074 3.11704 D92 -1.14163 -0.00002 0.00028 -0.00027 0.00002 -1.14161 D93 -2.80094 -0.00001 0.00061 0.00080 0.00141 -2.79953 D94 -0.72016 -0.00002 0.00086 0.00093 0.00180 -0.71837 D95 1.36162 -0.00001 0.00091 0.00093 0.00184 1.36347 D96 -0.56845 0.00000 0.00033 0.00147 0.00180 -0.56665 D97 1.51233 -0.00001 0.00058 0.00161 0.00219 1.51452 D98 -2.68907 -0.00001 0.00063 0.00160 0.00224 -2.68683 D99 1.37825 0.00002 0.00034 0.00174 0.00208 1.38033 D100 -2.82416 0.00000 0.00060 0.00187 0.00247 -2.82169 D101 -0.74237 0.00001 0.00065 0.00187 0.00252 -0.73986 D102 0.95696 -0.00002 -0.00017 -0.00189 -0.00206 0.95490 D103 3.10227 0.00001 -0.00025 -0.00110 -0.00135 3.10092 D104 -1.14253 0.00002 -0.00024 -0.00153 -0.00178 -1.14430 D105 -1.22433 -0.00007 0.00004 -0.00290 -0.00286 -1.22719 D106 0.92098 -0.00004 -0.00004 -0.00211 -0.00215 0.91883 D107 2.95936 -0.00003 -0.00003 -0.00254 -0.00257 2.95679 D108 2.88769 -0.00004 -0.00023 -0.00255 -0.00278 2.88491 D109 -1.25018 -0.00001 -0.00031 -0.00176 -0.00207 -1.25225 D110 0.78820 0.00000 -0.00030 -0.00219 -0.00249 0.78571 D111 0.95653 0.00002 -0.00252 0.00146 -0.00107 0.95546 D112 3.03301 0.00001 -0.00231 0.00155 -0.00076 3.03225 D113 -1.15641 0.00000 -0.00236 0.00126 -0.00110 -1.15751 D114 3.08605 0.00001 -0.00242 0.00202 -0.00040 3.08564 D115 -1.12066 -0.00001 -0.00221 0.00211 -0.00009 -1.12075 D116 0.97311 -0.00002 -0.00226 0.00182 -0.00043 0.97268 D117 -0.96630 0.00004 -0.00214 0.00195 -0.00018 -0.96648 D118 1.11018 0.00002 -0.00192 0.00205 0.00013 1.11031 D119 -3.07923 0.00001 -0.00197 0.00175 -0.00021 -3.07945 D120 -0.73284 -0.00002 -0.00130 -0.00094 -0.00224 -0.73508 D121 1.29374 -0.00004 -0.00141 -0.00111 -0.00252 1.29122 D122 -2.89495 -0.00004 -0.00119 -0.00114 -0.00233 -2.89728 D123 -2.75421 0.00003 -0.00146 -0.00051 -0.00197 -2.75619 D124 -0.72763 0.00002 -0.00157 -0.00068 -0.00225 -0.72989 D125 1.36686 0.00001 -0.00135 -0.00071 -0.00206 1.36479 D126 1.34861 0.00001 -0.00175 -0.00056 -0.00231 1.34629 D127 -2.90800 -0.00001 -0.00186 -0.00074 -0.00260 -2.91059 D128 -0.81351 -0.00001 -0.00164 -0.00077 -0.00241 -0.81592 D129 -0.92210 0.00003 0.00000 0.00246 0.00246 -0.91965 D130 -3.04907 0.00002 0.00012 0.00218 0.00229 -3.04678 D131 1.21868 0.00005 0.00006 0.00304 0.00310 1.22178 D132 -3.07613 -0.00003 -0.00002 0.00141 0.00139 -3.07474 D133 1.08008 -0.00004 0.00009 0.00113 0.00122 1.08131 D134 -0.93535 -0.00001 0.00004 0.00199 0.00203 -0.93332 D135 1.17747 0.00000 0.00006 0.00205 0.00211 1.17958 D136 -0.94950 -0.00002 0.00017 0.00177 0.00194 -0.94756 D137 -2.96493 0.00002 0.00012 0.00263 0.00275 -2.96218 D138 0.39968 0.00001 0.00143 0.00208 0.00351 0.40319 D139 2.53308 0.00000 0.00207 0.00234 0.00442 2.53750 D140 -1.69421 -0.00002 0.00212 0.00208 0.00420 -1.69001 D141 -1.61031 0.00003 0.00161 0.00266 0.00427 -1.60604 D142 0.52308 0.00002 0.00226 0.00293 0.00518 0.52826 D143 2.57898 0.00000 0.00231 0.00266 0.00496 2.58394 D144 2.52775 -0.00002 0.00144 0.00198 0.00341 2.53117 D145 -1.62204 -0.00003 0.00208 0.00224 0.00433 -1.61771 D146 0.43386 -0.00005 0.00213 0.00197 0.00411 0.43797 D147 -3.06403 -0.00011 -0.00305 -0.01148 -0.01453 -3.07856 D148 1.15982 -0.00012 -0.00284 -0.01148 -0.01432 1.14551 D149 -0.98449 -0.00015 -0.00295 -0.01202 -0.01497 -0.99946 D150 0.10301 -0.00001 -0.00107 -0.00219 -0.00326 0.09975 D151 -1.98018 0.00002 -0.00168 -0.00231 -0.00399 -1.98418 D152 2.22094 -0.00001 -0.00161 -0.00264 -0.00424 2.21670 D153 -2.02262 -0.00003 -0.00169 -0.00285 -0.00454 -2.02716 D154 2.17737 -0.00001 -0.00230 -0.00297 -0.00527 2.17210 D155 0.09531 -0.00003 -0.00222 -0.00330 -0.00552 0.08979 D156 2.16355 0.00002 -0.00174 -0.00223 -0.00397 2.15957 D157 0.08036 0.00004 -0.00236 -0.00235 -0.00471 0.07565 D158 -2.00170 0.00001 -0.00228 -0.00268 -0.00496 -2.00666 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016158 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-4.732197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034297 0.017153 -0.025442 2 6 0 0.036941 -0.016330 1.492422 3 6 0 1.266467 -0.062221 2.166079 4 6 0 1.355387 -0.073400 3.551535 5 6 0 0.175327 -0.042039 4.298418 6 6 0 -1.057699 0.000760 3.648649 7 6 0 -1.151563 0.019241 2.247702 8 6 0 -2.521980 0.013422 1.562285 9 6 0 -2.430958 0.483619 0.084366 10 6 0 -1.332418 -0.307171 -0.635173 11 1 0 -1.323623 -0.073501 -1.706750 12 1 0 -1.541727 -1.383596 -0.547359 13 1 0 -2.133134 1.543670 0.073848 14 6 0 -3.816296 0.353390 -0.553863 15 6 0 -4.893280 1.208544 0.162974 16 6 0 -4.994636 0.740282 1.623089 17 6 0 -3.626071 0.775069 2.335768 18 1 0 -3.754359 0.339326 3.333149 19 1 0 -3.305121 1.811976 2.497547 20 1 0 -5.719170 1.349898 2.177805 21 1 0 -5.376779 -0.291653 1.639027 22 6 0 -4.616771 2.727605 0.104588 23 1 0 -4.482487 3.087098 -0.920526 24 1 0 -5.467139 3.268927 0.528928 25 1 0 -3.721823 3.005898 0.668061 26 6 0 -6.112463 0.878764 -0.723009 27 6 0 -5.553759 0.914465 -2.175889 28 6 0 -4.019941 0.663914 -2.052377 29 1 0 -3.453222 1.553586 -2.351946 30 1 0 -3.679440 -0.156429 -2.692314 31 1 0 -6.044131 0.169450 -2.812920 32 1 0 -5.766486 1.898035 -2.608120 33 1 0 -6.437134 -0.147700 -0.483241 34 8 0 -7.186764 1.781496 -0.484173 35 1 0 -7.939619 1.492990 -1.022048 36 1 0 -4.122767 -0.698104 -0.412874 37 1 0 -2.847677 -1.041322 1.519283 38 1 0 -1.961095 0.016522 4.253596 39 8 0 0.288315 -0.058726 5.664594 40 1 0 -0.600947 -0.028810 6.050284 41 1 0 2.311532 -0.110859 4.063838 42 1 0 2.182626 -0.091198 1.578988 43 1 0 0.341680 1.019235 -0.363572 44 1 0 0.797076 -0.672056 -0.410900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518235 0.000000 3 C 2.515414 1.402731 0.000000 4 C 3.814216 2.445711 1.388351 0.000000 5 C 4.326564 2.809524 2.395384 1.396911 0.000000 6 C 3.832971 2.418232 2.757486 2.416178 1.394412 7 C 2.563874 1.408636 2.420779 2.827254 2.443324 8 C 3.009226 2.560048 3.837007 4.358742 3.842521 9 C 2.511400 2.884978 4.278134 5.164102 4.982698 10 C 1.531297 2.546840 3.828997 4.980710 5.165648 11 H 2.163091 3.476939 4.659130 5.901411 6.189498 12 H 2.172175 2.919300 4.122467 5.187563 5.313154 13 H 2.652898 3.025752 4.302744 5.184496 5.068575 14 C 3.901199 4.378517 5.779732 6.616853 6.295558 15 C 5.073059 5.251174 6.600739 7.222989 6.660078 16 C 5.341417 5.089824 6.335635 6.686089 5.873495 17 C 4.421316 3.841250 4.966566 5.197395 4.355489 18 H 5.073247 4.229507 5.170299 5.131038 4.064434 19 H 4.553962 3.939842 4.951959 5.136718 4.335208 20 H 6.303403 5.955598 7.126945 7.345901 6.417132 21 H 5.669705 5.422699 6.668069 7.001956 6.161214 22 C 5.384783 5.577840 6.829741 7.442698 6.944303 23 H 5.534173 5.989893 7.245400 8.004302 7.663166 24 H 6.414605 6.481985 7.688840 8.176439 7.550428 25 H 4.849946 4.893030 6.044869 6.601103 6.136545 26 C 6.245929 6.597310 7.980031 8.657201 8.099316 27 C 6.054417 6.751208 8.143837 9.028597 8.697930 28 C 4.578604 5.430159 6.802114 7.800103 7.644033 29 H 4.464979 5.424485 6.730442 7.785942 7.742075 30 H 4.575389 5.598494 6.933603 8.021348 7.983900 31 H 6.688835 7.453182 8.848104 9.763101 9.449737 32 H 6.622464 7.359280 8.723418 9.620238 9.315004 33 H 6.489698 6.770093 8.146881 8.775439 8.160887 34 O 7.447621 7.702014 9.048770 9.627872 8.966540 35 H 8.170353 8.498596 9.865843 10.477041 9.824257 36 H 4.235903 4.625812 6.008260 6.790947 6.410952 37 H 3.436905 3.061430 4.278220 4.767879 4.226194 38 H 4.721414 3.408417 3.844618 3.391170 2.137695 39 O 5.696208 4.179952 3.632684 2.367250 1.370941 40 H 6.109017 4.602300 4.309918 3.173795 1.916197 41 H 4.682349 3.434367 2.167029 1.085389 2.150147 42 H 2.683515 2.148735 1.088514 2.139062 3.380380 43 H 1.101356 2.147085 2.902397 4.189214 4.784153 44 H 1.097916 2.151840 2.689433 4.046108 4.791782 6 7 8 9 10 6 C 0.000000 7 C 1.404210 0.000000 8 C 2.548959 1.532277 0.000000 9 C 3.850079 2.555880 1.553582 0.000000 10 C 4.303653 2.906927 2.519258 1.532930 0.000000 11 H 5.362511 3.959280 3.482845 2.178226 1.096793 12 H 4.444908 3.151594 2.713514 2.162476 1.100096 13 H 4.039348 2.830725 2.169863 1.101144 2.137632 14 C 5.039376 3.880879 2.503780 1.530835 2.571498 15 C 5.321687 4.445332 3.001575 2.568019 3.951476 16 C 4.488793 3.959704 2.577994 3.000998 4.428176 17 C 2.986594 2.588864 1.548353 2.565550 3.906222 18 H 2.736082 2.838168 2.181955 3.510954 4.693755 19 H 3.107482 2.813206 2.173204 2.890006 4.265709 20 H 5.070785 4.758000 3.519525 3.993152 5.468301 21 H 4.772687 4.280139 2.872079 3.419923 4.639943 22 C 5.715159 4.892426 3.725563 3.132676 4.532558 23 H 6.490918 5.526705 4.410830 3.463622 4.639550 24 H 6.313219 5.669112 4.510000 4.144149 5.589233 25 H 5.001232 4.245187 3.345769 2.892909 4.287668 26 C 6.740395 5.845890 4.343150 3.789653 4.925747 27 C 7.414490 6.304674 4.896683 3.878951 4.656814 28 C 6.458819 5.209018 3.966460 2.668903 3.189710 29 H 6.645069 5.367365 4.308192 2.850520 3.302656 30 H 6.863384 5.552007 4.412502 3.110999 3.124590 31 H 8.163629 7.040574 5.618925 4.641981 5.212484 32 H 8.057263 6.957470 5.609890 4.513956 5.330704 33 H 6.784753 5.951737 4.420245 4.095142 5.109465 34 O 7.603728 6.855095 5.392058 4.962400 6.217612 35 H 8.450029 7.677298 6.182129 5.708619 6.858962 36 H 5.136051 4.052320 2.640084 2.122718 2.826356 37 H 2.970549 2.128895 1.104723 2.134968 2.734349 38 H 1.087352 2.163090 2.749136 4.221543 4.939643 39 O 2.424732 3.708703 4.973117 6.231174 6.509651 40 H 2.444861 3.842540 4.882037 6.261286 6.731112 41 H 3.396551 3.912583 5.443900 6.219390 5.949590 42 H 3.845993 3.402381 4.705799 4.883592 4.159891 43 H 4.369607 3.169939 3.594598 2.859205 2.153073 44 H 4.513625 3.367974 3.921667 3.464257 2.172138 11 12 13 14 15 11 H 0.000000 12 H 1.762982 0.000000 13 H 2.537929 3.050336 0.000000 14 C 2.779353 2.861962 2.154953 0.000000 15 C 4.228706 4.296123 2.781844 1.550818 0.000000 16 C 5.022590 4.598292 3.351682 2.505452 1.536710 17 C 4.728984 4.161339 2.817070 2.926425 2.552401 18 H 5.610658 4.787749 3.834300 3.887530 3.478892 19 H 5.015722 4.753177 2.705523 3.420508 2.887319 20 H 6.036279 5.687666 4.162191 3.475050 2.182114 21 H 5.260217 4.547554 4.042205 2.767662 2.159420 22 C 4.687426 5.175220 2.751563 2.590601 1.545125 23 H 4.537175 5.364180 2.981679 2.837501 2.207190 24 H 5.773977 6.181685 3.781428 3.521090 2.169889 25 H 4.568784 5.049527 2.239449 2.921955 2.204066 26 C 4.980717 5.103014 4.112437 2.361569 1.542766 27 C 4.369236 4.901999 4.142209 2.442243 2.448059 28 C 2.816624 3.549496 2.975709 1.543839 2.442769 29 H 2.756608 3.941749 2.761740 2.192121 2.918500 30 H 2.555013 3.267505 3.596255 2.202638 3.389576 31 H 4.854466 5.274122 5.051516 3.178116 3.355610 32 H 4.943527 5.732751 4.529876 3.226320 2.986109 33 H 5.258372 5.049412 4.657842 2.669245 2.154176 34 O 6.269939 6.472113 5.089904 3.661202 2.450948 35 H 6.833310 7.030868 5.909216 4.303450 3.281063 36 H 3.146339 2.673902 3.036624 1.104283 2.135555 37 H 3.696851 2.468535 3.046643 2.679809 3.329559 38 H 5.995014 5.018502 4.453320 5.164001 5.172215 39 O 7.545546 6.610044 6.299803 7.462364 7.663075 40 H 7.790753 6.800691 6.366951 7.355223 7.390236 41 H 6.820222 6.142524 6.197785 7.686935 8.298607 42 H 4.805223 4.479112 4.854279 6.382302 7.332317 43 H 2.402380 3.058528 2.567308 4.215249 5.264778 44 H 2.556336 2.448450 3.705476 4.728126 6.020476 16 17 18 19 20 16 C 0.000000 17 C 1.543403 0.000000 18 H 2.150199 1.095946 0.000000 19 H 2.183499 1.097431 1.751783 0.000000 20 H 1.097402 2.176337 2.493302 2.478585 0.000000 21 H 1.100535 2.165254 2.429080 3.074748 1.761307 22 C 2.529442 3.126027 4.107460 2.878377 2.722423 23 H 3.498545 4.084406 5.116070 3.833452 3.761237 24 H 2.795441 3.587970 4.402252 3.266877 2.542634 25 H 2.768601 2.786936 3.770193 2.223985 3.001843 26 C 2.602477 3.943224 4.722717 4.373103 2.965024 27 C 3.843851 4.908203 5.823926 5.263355 4.378540 28 C 3.803276 4.407187 5.401830 4.746664 4.610031 29 H 4.340313 4.755063 5.821117 4.858629 5.068989 30 H 4.599623 5.113916 6.046287 5.563217 5.490681 31 H 4.594068 5.720383 6.560951 6.196864 5.138715 32 H 4.454130 5.503131 6.463505 5.668647 4.817445 33 H 2.702949 4.086611 4.690342 4.747097 3.136788 34 O 3.214048 4.652257 5.332279 4.894766 3.070218 35 H 4.029422 5.513351 6.149397 5.828197 3.897426 36 H 2.640881 3.157844 3.904442 3.929325 3.668029 37 H 2.791831 2.138182 2.453237 3.050830 3.794345 38 H 4.079922 2.650585 2.041377 2.848467 4.495544 39 O 6.699385 5.205642 4.683727 5.142227 7.087439 40 H 6.284590 4.857492 4.178799 4.829388 6.564536 41 H 7.749954 6.247097 6.126305 6.139816 8.377535 42 H 7.225400 5.921494 6.205661 5.880577 8.054422 43 H 5.700957 4.805111 5.559276 4.702509 6.580413 44 H 6.298868 5.403941 5.979662 5.608698 7.297338 21 22 23 24 25 21 H 0.000000 22 C 3.471027 0.000000 23 H 4.332093 1.094590 0.000000 24 H 3.730712 1.093718 1.761681 0.000000 25 H 3.815167 1.093564 1.763182 1.770500 0.000000 26 C 2.736845 2.517979 2.751831 2.774287 3.489260 27 C 4.004949 3.060392 2.728350 3.587065 3.977202 28 C 4.047292 3.044260 2.714195 3.942539 3.602019 29 H 4.799254 2.960865 2.336665 3.911226 3.361814 30 H 4.654004 4.125397 3.782140 5.030440 4.614567 31 H 4.525241 4.134412 3.812159 4.594304 5.055273 32 H 4.794253 3.060852 2.431151 3.436572 4.017632 33 H 2.376783 3.453496 3.804705 3.693063 4.317822 34 O 3.475913 2.801183 3.034487 2.489164 3.851314 35 H 4.102977 3.719530 3.808314 3.416525 4.789068 36 H 2.438861 3.499612 3.835996 4.293211 3.879279 37 H 2.640587 4.397256 5.066471 5.140100 4.227139 38 H 4.312521 5.622886 6.523602 6.061652 4.989247 39 O 6.953613 7.920680 8.718977 8.400809 7.102005 40 H 6.506677 7.686089 8.565479 8.064754 6.922257 41 H 8.063654 8.469588 9.012741 9.188376 7.592552 42 H 7.562301 7.506751 7.795696 8.420925 6.729362 43 H 6.199161 5.265353 5.278148 6.292857 4.639305 44 H 6.516393 6.413514 6.501134 7.460228 5.925533 26 27 28 29 30 26 C 0.000000 27 C 1.557011 0.000000 28 C 2.488378 1.559047 0.000000 29 H 3.190671 2.202664 1.096554 0.000000 30 H 3.296875 2.219590 1.094725 1.758174 0.000000 31 H 2.208059 1.096048 2.218167 2.973405 2.390085 32 H 2.170773 1.095211 2.209598 2.352756 2.929790 33 H 1.102963 2.184857 2.993948 3.910263 3.533405 34 O 1.423408 2.506063 3.706349 4.180891 4.575234 35 H 1.950692 2.712631 4.136764 4.679750 4.864103 36 H 2.557653 2.785020 2.133924 3.046046 2.384490 37 H 4.401526 4.980188 4.127806 4.699643 4.383196 38 H 6.537882 7.419690 6.665077 6.944219 7.157393 39 O 9.091222 9.825991 8.867633 8.992416 9.251515 40 H 8.779407 9.648318 8.821706 9.013152 9.269650 41 H 9.739453 10.091991 8.837189 8.784364 9.029917 42 H 8.663055 8.658066 7.226953 7.065433 7.253419 43 H 6.465670 6.168604 4.690635 4.317458 4.793186 44 H 7.088313 6.779774 5.261455 5.175536 5.050734 31 32 33 34 35 31 H 0.000000 32 H 1.762679 0.000000 33 H 2.383787 3.024881 0.000000 34 O 3.054074 2.557718 2.069720 0.000000 35 H 2.924356 2.720697 2.289025 0.969194 0.000000 36 H 3.194450 3.776355 2.379956 3.942281 4.443011 37 H 5.518267 5.847625 4.206289 5.550659 6.229685 38 H 8.162733 8.068719 6.519165 7.271121 8.108953 39 O 10.583959 10.436825 9.112379 9.852439 10.715312 40 H 10.403074 10.264672 8.761402 9.452477 10.304847 41 H 10.825224 10.667945 9.859840 10.699675 11.555287 42 H 9.329326 9.202027 8.863196 9.774921 10.570473 43 H 6.892026 6.566581 6.879562 7.567896 8.320935 44 H 7.299311 7.383325 7.253549 8.352663 9.021683 36 37 38 39 40 36 H 0.000000 37 H 2.340274 0.000000 38 H 5.192249 3.062928 0.000000 39 O 7.536714 5.289948 2.656394 0.000000 40 H 7.390777 5.157805 2.253918 0.969763 0.000000 41 H 7.860407 5.827346 4.278735 2.580414 3.526362 42 H 6.640318 5.119595 4.933109 4.503515 5.267320 43 H 4.783614 4.238282 5.256086 6.124020 6.566924 44 H 4.919912 4.140795 5.462524 6.127531 6.641922 41 42 43 44 41 H 0.000000 42 H 2.488270 0.000000 43 H 4.975881 2.897530 0.000000 44 H 4.757289 2.493351 1.752167 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.580759 2.445469 0.201752 2 6 0 2.469413 1.218610 0.101014 3 6 0 3.846293 1.359876 0.328829 4 6 0 4.722841 0.284473 0.276952 5 6 0 4.212071 -0.981975 -0.017297 6 6 0 2.846809 -1.144052 -0.250054 7 6 0 1.956061 -0.060096 -0.191621 8 6 0 0.469349 -0.260560 -0.503668 9 6 0 -0.398114 0.907486 0.041120 10 6 0 0.196688 2.242540 -0.421174 11 1 0 -0.458986 3.076970 -0.144092 12 1 0 0.269680 2.247971 -1.518833 13 1 0 -0.352983 0.891146 1.141217 14 6 0 -1.847526 0.682663 -0.397191 15 6 0 -2.438022 -0.649782 0.132847 16 6 0 -1.589450 -1.809419 -0.411804 17 6 0 -0.093465 -1.637337 -0.073407 18 1 0 0.459505 -2.441417 -0.572183 19 1 0 0.074083 -1.776837 1.002150 20 1 0 -1.950664 -2.770889 -0.025294 21 1 0 -1.703427 -1.849214 -1.505697 22 6 0 -2.518012 -0.721191 1.674247 23 1 0 -3.068950 0.122416 2.101941 24 1 0 -3.043001 -1.634093 1.969570 25 1 0 -1.527967 -0.733648 2.138507 26 6 0 -3.864074 -0.545390 -0.446467 27 6 0 -4.268912 0.939079 -0.208264 28 6 0 -2.933353 1.732872 -0.078633 29 1 0 -2.812213 2.131000 0.935886 30 1 0 -2.890141 2.588715 -0.759873 31 1 0 -4.898090 1.318965 -1.021370 32 1 0 -4.861168 0.996647 0.711195 33 1 0 -3.803427 -0.736357 -1.531079 34 8 0 -4.738113 -1.496162 0.152014 35 1 0 -5.598495 -1.424006 -0.288296 36 1 0 -1.825332 0.586584 -1.497063 37 1 0 0.370065 -0.217084 -1.603062 38 1 0 2.476477 -2.139079 -0.484808 39 8 0 5.097541 -2.027385 -0.067703 40 1 0 4.608757 -2.838822 -0.275309 41 1 0 5.787174 0.404053 0.452923 42 1 0 4.239450 2.349818 0.553121 43 1 0 1.453560 2.711215 1.262970 44 1 0 2.084540 3.304730 -0.260084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051103 0.1861338 0.1591382 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1618.6524923994 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.60D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 0.000046 0.000015 Ang= 0.02 deg. 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(RB3LYP) = -850.816091146 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000097959 0.000027345 -0.000113902 2 6 0.000063063 0.000020749 0.000066077 3 6 0.000014253 -0.000002154 -0.000286779 4 6 -0.000101718 -0.000008603 0.000282684 5 6 0.000360534 -0.000021925 0.000267242 6 6 -0.000265444 0.000045687 -0.000273311 7 6 0.000054269 -0.000028388 0.000193188 8 6 -0.000170239 0.000046103 -0.000138219 9 6 0.000038347 -0.000005335 0.000162849 10 6 -0.000033509 -0.000062980 -0.000103919 11 1 0.000002998 -0.000009469 0.000051904 12 1 0.000014129 0.000036689 0.000012409 13 1 0.000003269 -0.000025756 -0.000026300 14 6 -0.000038841 -0.000053076 0.000060762 15 6 0.000038727 0.000196809 -0.000060645 16 6 -0.000045974 -0.000049532 0.000008183 17 6 0.000098096 0.000007959 0.000013841 18 1 -0.000000266 0.000029872 -0.000015165 19 1 -0.000012035 0.000005412 -0.000016813 20 1 0.000041908 -0.000019637 -0.000012912 21 1 0.000003377 0.000018996 -0.000007751 22 6 0.000009487 -0.000224653 0.000012268 23 1 -0.000025819 0.000027211 0.000028513 24 1 0.000028063 0.000034233 -0.000020118 25 1 0.000016780 0.000037364 0.000012323 26 6 0.000012231 -0.000079336 -0.000090675 27 6 -0.000024115 0.000064659 0.000039828 28 6 0.000067400 -0.000067612 -0.000121203 29 1 -0.000032197 -0.000021095 0.000070525 30 1 -0.000017454 0.000053474 0.000011345 31 1 0.000032412 -0.000020108 0.000031143 32 1 -0.000026456 -0.000038626 -0.000056874 33 1 -0.000002744 0.000031513 0.000030446 34 8 -0.000096387 -0.000061892 0.000182879 35 1 0.000022629 0.000083016 -0.000137329 36 1 -0.000007767 0.000048827 -0.000001904 37 1 0.000000403 0.000017879 0.000002200 38 1 0.000001883 -0.000026951 0.000007000 39 8 -0.000056617 0.000016296 -0.000107975 40 1 -0.000008735 -0.000000214 0.000019292 41 1 0.000016889 0.000009532 -0.000076893 42 1 -0.000014367 0.000015082 0.000058145 43 1 -0.000020241 -0.000055890 -0.000000786 44 1 -0.000038181 0.000008524 0.000044425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360534 RMS 0.000086881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283165 RMS 0.000033959 Search for a local minimum. Step number 7 out of a maximum of 264 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= -6.27D-06 DEPred=-4.73D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 1.4270D+00 1.0763D-01 Trust test= 1.32D+00 RLast= 3.59D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00252 0.00476 0.00492 0.00580 Eigenvalues --- 0.00682 0.00892 0.01231 0.01361 0.01632 Eigenvalues --- 0.01683 0.02013 0.02214 0.02338 0.02553 Eigenvalues --- 0.02733 0.02797 0.02828 0.02846 0.02863 Eigenvalues --- 0.02880 0.03086 0.03352 0.03531 0.03660 Eigenvalues --- 0.03913 0.04097 0.04395 0.04436 0.04526 Eigenvalues --- 0.04683 0.04862 0.04950 0.05046 0.05152 Eigenvalues --- 0.05200 0.05288 0.05381 0.05536 0.05566 Eigenvalues --- 0.05618 0.05677 0.05859 0.05930 0.06273 Eigenvalues --- 0.06911 0.07147 0.07187 0.07320 0.07902 Eigenvalues --- 0.08035 0.08213 0.08343 0.08551 0.09511 Eigenvalues --- 0.10034 0.11127 0.11596 0.11867 0.13514 Eigenvalues --- 0.13911 0.15390 0.15458 0.15999 0.16000 Eigenvalues --- 0.16011 0.16030 0.16060 0.16104 0.16518 Eigenvalues --- 0.16973 0.18445 0.18759 0.19555 0.21047 Eigenvalues --- 0.22131 0.22337 0.23018 0.24621 0.24761 Eigenvalues --- 0.24906 0.26221 0.26765 0.27124 0.27599 Eigenvalues --- 0.27948 0.28116 0.28278 0.28570 0.28765 Eigenvalues --- 0.28868 0.29069 0.29871 0.30491 0.31753 Eigenvalues --- 0.31811 0.31904 0.31959 0.31973 0.31986 Eigenvalues --- 0.31990 0.31999 0.32013 0.32020 0.32071 Eigenvalues --- 0.32087 0.32104 0.32174 0.32219 0.32308 Eigenvalues --- 0.32492 0.32817 0.33097 0.33291 0.33671 Eigenvalues --- 0.34187 0.44591 0.47403 0.50193 0.52880 Eigenvalues --- 0.53152 0.54108 0.55293 0.56717 0.59444 Eigenvalues --- 0.64336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.40414063D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32229 -0.18670 -0.19258 0.01366 0.04332 Iteration 1 RMS(Cart)= 0.00158432 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86905 0.00007 0.00017 0.00025 0.00042 2.86947 R2 2.89373 0.00005 0.00012 0.00011 0.00023 2.89396 R3 2.08126 -0.00005 -0.00005 -0.00009 -0.00014 2.08112 R4 2.07476 -0.00005 -0.00019 -0.00004 -0.00023 2.07453 R5 2.65078 -0.00002 -0.00019 0.00000 -0.00019 2.65058 R6 2.66194 0.00004 -0.00049 0.00008 -0.00041 2.66152 R7 2.62360 0.00021 -0.00032 0.00032 0.00000 2.62360 R8 2.05699 -0.00004 -0.00014 -0.00003 -0.00017 2.05682 R9 2.63978 -0.00005 -0.00026 0.00000 -0.00026 2.63952 R10 2.05109 -0.00002 0.00000 0.00000 0.00000 2.05109 R11 2.63506 0.00028 -0.00018 0.00039 0.00021 2.63527 R12 2.59070 -0.00010 -0.00016 -0.00007 -0.00023 2.59047 R13 2.65357 -0.00011 -0.00040 -0.00006 -0.00046 2.65311 R14 2.05480 0.00000 0.00013 -0.00001 0.00012 2.05491 R15 2.89558 0.00008 0.00014 0.00022 0.00037 2.89595 R16 2.93584 -0.00009 -0.00046 -0.00016 -0.00062 2.93522 R17 2.92596 -0.00006 -0.00019 -0.00023 -0.00042 2.92554 R18 2.08762 -0.00002 -0.00001 -0.00001 -0.00001 2.08761 R19 2.89682 0.00005 0.00028 -0.00001 0.00028 2.89709 R20 2.08086 -0.00002 -0.00017 0.00002 -0.00015 2.08071 R21 2.89286 0.00004 0.00031 0.00013 0.00044 2.89330 R22 2.07264 -0.00005 -0.00008 -0.00007 -0.00015 2.07249 R23 2.07888 -0.00004 -0.00011 -0.00004 -0.00015 2.07873 R24 2.93062 -0.00001 -0.00024 0.00012 -0.00011 2.93051 R25 2.91743 0.00002 0.00043 -0.00006 0.00037 2.91781 R26 2.08679 -0.00005 -0.00026 -0.00004 -0.00030 2.08649 R27 2.90396 -0.00002 0.00017 -0.00009 0.00008 2.90404 R28 2.91986 -0.00012 -0.00053 -0.00018 -0.00071 2.91915 R29 2.91541 0.00007 -0.00004 0.00032 0.00028 2.91568 R30 2.91661 0.00001 -0.00005 0.00000 -0.00005 2.91656 R31 2.07379 -0.00005 0.00003 -0.00011 -0.00008 2.07371 R32 2.07971 -0.00002 -0.00008 0.00001 -0.00007 2.07964 R33 2.07104 -0.00002 0.00000 -0.00003 -0.00003 2.07101 R34 2.07384 0.00000 -0.00004 0.00003 -0.00002 2.07383 R35 2.06847 -0.00002 -0.00006 0.00001 -0.00005 2.06842 R36 2.06683 -0.00001 -0.00007 0.00006 -0.00001 2.06681 R37 2.06654 0.00003 0.00006 0.00007 0.00013 2.06666 R38 2.94232 0.00000 -0.00038 -0.00017 -0.00056 2.94177 R39 2.08430 -0.00002 0.00004 0.00006 0.00010 2.08440 R40 2.68985 0.00008 -0.00010 0.00003 -0.00007 2.68978 R41 2.94617 0.00002 0.00007 0.00006 0.00014 2.94631 R42 2.07123 -0.00002 -0.00005 -0.00001 -0.00006 2.07117 R43 2.06965 -0.00001 -0.00010 0.00014 0.00004 2.06969 R44 2.07219 -0.00005 -0.00010 -0.00011 -0.00021 2.07198 R45 2.06873 -0.00005 -0.00008 -0.00008 -0.00016 2.06857 R46 1.83151 0.00003 -0.00028 0.00012 -0.00016 1.83135 R47 1.83259 0.00001 0.00000 0.00004 0.00004 1.83263 A1 1.97683 -0.00001 -0.00005 -0.00012 -0.00018 1.97665 A2 1.90341 0.00001 0.00003 0.00012 0.00015 1.90357 A3 1.91340 -0.00001 -0.00007 -0.00010 -0.00017 1.91323 A4 1.89606 -0.00001 -0.00014 -0.00003 -0.00017 1.89589 A5 1.92552 0.00001 0.00007 0.00000 0.00007 1.92559 A6 1.84364 0.00001 0.00018 0.00016 0.00034 1.84398 A7 2.07416 0.00002 0.00008 0.00006 0.00014 2.07430 A8 2.13415 -0.00002 -0.00019 0.00003 -0.00017 2.13398 A9 2.07473 0.00000 0.00011 -0.00007 0.00003 2.07477 A10 2.13607 -0.00001 -0.00015 -0.00003 -0.00018 2.13589 A11 2.07098 0.00004 0.00025 0.00017 0.00042 2.07140 A12 2.07614 -0.00004 -0.00010 -0.00014 -0.00024 2.07590 A13 2.07062 0.00002 0.00020 0.00015 0.00035 2.07096 A14 2.12670 -0.00009 -0.00034 -0.00043 -0.00077 2.12593 A15 2.08585 0.00007 0.00014 0.00029 0.00043 2.08628 A16 2.09271 -0.00007 -0.00029 -0.00023 -0.00052 2.09219 A17 2.05208 0.00009 0.00032 0.00031 0.00063 2.05271 A18 2.13840 -0.00002 -0.00003 -0.00008 -0.00011 2.13829 A19 2.12282 0.00002 0.00021 0.00007 0.00028 2.12310 A20 2.06674 -0.00002 -0.00004 -0.00012 -0.00016 2.06658 A21 2.09362 0.00000 -0.00017 0.00005 -0.00012 2.09350 A22 2.06940 0.00004 -0.00008 0.00012 0.00004 2.06944 A23 2.11141 0.00000 0.00021 -0.00006 0.00015 2.11156 A24 2.10135 -0.00004 -0.00014 -0.00005 -0.00019 2.10117 A25 1.95194 0.00001 0.00013 -0.00012 0.00001 1.95195 A26 1.99591 -0.00004 -0.00013 -0.00005 -0.00018 1.99573 A27 1.85951 0.00001 0.00003 -0.00011 -0.00008 1.85943 A28 1.94779 0.00003 0.00010 -0.00013 -0.00004 1.94775 A29 1.84336 0.00000 -0.00039 0.00044 0.00005 1.84341 A30 1.85341 0.00000 0.00023 0.00004 0.00027 1.85368 A31 1.90963 0.00001 -0.00008 -0.00001 -0.00009 1.90954 A32 1.89261 0.00001 -0.00014 0.00038 0.00024 1.89286 A33 1.89425 -0.00001 0.00005 0.00002 0.00007 1.89432 A34 1.87372 -0.00001 -0.00012 -0.00025 -0.00036 1.87335 A35 1.99208 0.00002 0.00028 0.00003 0.00031 1.99239 A36 1.89935 -0.00001 -0.00001 -0.00015 -0.00016 1.89919 A37 1.92138 0.00000 -0.00008 -0.00034 -0.00043 1.92095 A38 1.91425 -0.00001 -0.00012 0.00003 -0.00009 1.91417 A39 1.92332 0.00001 -0.00011 0.00006 -0.00005 1.92327 A40 1.93311 0.00001 0.00019 0.00001 0.00020 1.93331 A41 1.90811 -0.00001 0.00005 0.00008 0.00013 1.90824 A42 1.86291 0.00000 0.00008 0.00018 0.00025 1.86317 A43 1.97016 0.00000 -0.00005 0.00016 0.00012 1.97028 A44 2.10242 -0.00002 -0.00012 -0.00018 -0.00031 2.10211 A45 1.85347 0.00001 -0.00013 0.00020 0.00007 1.85354 A46 1.81950 0.00001 0.00010 -0.00032 -0.00022 1.81928 A47 1.84763 -0.00001 -0.00025 0.00046 0.00021 1.84784 A48 1.85338 0.00000 0.00046 -0.00025 0.00021 1.85359 A49 1.89333 -0.00001 -0.00001 -0.00029 -0.00030 1.89303 A50 1.98272 0.00001 -0.00020 0.00014 -0.00006 1.98267 A51 1.73704 0.00000 -0.00005 -0.00016 -0.00020 1.73684 A52 1.92547 -0.00002 -0.00003 -0.00008 -0.00012 1.92535 A53 2.01352 0.00000 0.00029 -0.00009 0.00020 2.01372 A54 1.90697 0.00002 -0.00001 0.00047 0.00046 1.90743 A55 1.95346 -0.00002 0.00004 -0.00031 -0.00027 1.95319 A56 1.93324 0.00001 0.00036 -0.00010 0.00025 1.93349 A57 1.89905 0.00000 -0.00012 0.00019 0.00006 1.89911 A58 1.91719 -0.00001 -0.00018 -0.00009 -0.00027 1.91691 A59 1.89900 0.00002 0.00000 0.00024 0.00024 1.89924 A60 1.85908 0.00000 -0.00011 0.00011 0.00000 1.85909 A61 1.97201 0.00000 0.00007 -0.00021 -0.00015 1.97187 A62 1.92039 0.00000 0.00008 0.00023 0.00030 1.92069 A63 1.90697 0.00001 0.00008 0.00003 0.00010 1.90707 A64 1.88333 -0.00001 -0.00018 0.00001 -0.00018 1.88315 A65 1.92697 0.00000 0.00012 -0.00011 0.00001 1.92698 A66 1.85016 0.00000 -0.00018 0.00009 -0.00009 1.85007 A67 1.96084 0.00003 0.00024 0.00013 0.00037 1.96121 A68 1.91006 0.00004 -0.00012 0.00038 0.00026 1.91032 A69 1.95754 0.00003 0.00042 0.00012 0.00054 1.95808 A70 1.87149 -0.00005 0.00005 -0.00031 -0.00026 1.87124 A71 1.87400 -0.00002 -0.00026 -0.00013 -0.00039 1.87361 A72 1.88644 -0.00004 -0.00037 -0.00024 -0.00061 1.88583 A73 1.82080 -0.00002 0.00006 -0.00010 -0.00003 1.82077 A74 1.88254 0.00001 -0.00038 0.00016 -0.00023 1.88231 A75 1.94390 0.00001 -0.00007 0.00027 0.00020 1.94410 A76 1.90690 0.00000 -0.00016 0.00007 -0.00008 1.90682 A77 1.99638 0.00002 0.00014 0.00007 0.00020 1.99658 A78 1.90877 -0.00002 0.00035 -0.00044 -0.00008 1.90869 A79 1.84982 0.00001 0.00012 0.00000 0.00014 1.84996 A80 1.94573 0.00000 0.00047 -0.00026 0.00020 1.94593 A81 1.89563 0.00001 -0.00032 0.00055 0.00023 1.89586 A82 1.95732 -0.00003 0.00014 -0.00032 -0.00019 1.95713 A83 1.94624 0.00001 -0.00015 0.00007 -0.00007 1.94616 A84 1.86938 -0.00001 -0.00027 -0.00001 -0.00028 1.86909 A85 1.81213 -0.00001 -0.00027 -0.00004 -0.00029 1.81184 A86 1.93927 -0.00002 0.00045 -0.00036 0.00009 1.93935 A87 1.95589 0.00002 -0.00028 0.00008 -0.00020 1.95569 A88 1.93523 0.00001 0.00006 0.00002 0.00008 1.93532 A89 1.96072 -0.00001 0.00010 -0.00003 0.00006 1.96079 A90 1.86245 0.00001 -0.00005 0.00030 0.00025 1.86269 A91 1.88006 0.00001 -0.00044 0.00027 -0.00017 1.87989 A92 1.89693 0.00003 -0.00054 0.00041 -0.00012 1.89681 D1 2.87393 0.00001 -0.00054 -0.00010 -0.00064 2.87329 D2 -0.28627 0.00001 -0.00050 0.00031 -0.00018 -0.28645 D3 -1.29567 -0.00001 -0.00074 -0.00013 -0.00087 -1.29654 D4 1.82731 0.00000 -0.00069 0.00028 -0.00041 1.82690 D5 0.71508 0.00000 -0.00054 0.00007 -0.00047 0.71461 D6 -2.44512 0.00001 -0.00049 0.00048 -0.00001 -2.44513 D7 0.81417 0.00000 0.00044 0.00036 0.00081 0.81498 D8 2.94544 0.00000 0.00055 0.00017 0.00072 2.94616 D9 -1.29182 0.00000 0.00050 0.00044 0.00095 -1.29088 D10 -1.30356 -0.00001 0.00054 0.00031 0.00085 -1.30271 D11 0.82771 -0.00001 0.00064 0.00012 0.00076 0.82847 D12 2.87364 0.00000 0.00060 0.00039 0.00099 2.87462 D13 2.96636 -0.00002 0.00036 0.00014 0.00050 2.96686 D14 -1.18556 -0.00001 0.00047 -0.00005 0.00041 -1.18514 D15 0.86037 -0.00001 0.00042 0.00022 0.00064 0.86101 D16 3.12321 0.00001 -0.00002 0.00051 0.00049 3.12369 D17 -0.01963 0.00002 0.00006 0.00056 0.00062 -0.01901 D18 -0.00042 0.00001 -0.00006 0.00011 0.00005 -0.00037 D19 3.13993 0.00001 0.00002 0.00016 0.00017 3.14011 D20 -3.12828 -0.00002 -0.00003 -0.00063 -0.00066 -3.12894 D21 0.06166 -0.00003 0.00009 -0.00087 -0.00077 0.06088 D22 -0.00530 -0.00001 0.00002 -0.00022 -0.00020 -0.00550 D23 -3.09855 -0.00002 0.00014 -0.00045 -0.00031 -3.09886 D24 0.00366 0.00000 0.00004 0.00008 0.00012 0.00378 D25 3.13960 0.00000 -0.00002 0.00002 -0.00001 3.13959 D26 -3.13669 0.00000 -0.00004 0.00003 -0.00001 -3.13670 D27 -0.00075 0.00000 -0.00010 -0.00003 -0.00013 -0.00088 D28 -0.00106 -0.00001 0.00002 -0.00015 -0.00013 -0.00119 D29 3.13757 -0.00001 0.00009 -0.00013 -0.00004 3.13753 D30 -3.13714 -0.00001 0.00008 -0.00009 0.00000 -3.13714 D31 0.00149 0.00000 0.00016 -0.00007 0.00008 0.00158 D32 -0.00480 0.00000 -0.00006 0.00004 -0.00002 -0.00483 D33 3.13322 0.00000 -0.00014 -0.00025 -0.00039 3.13282 D34 3.13990 0.00000 -0.00014 0.00002 -0.00012 3.13979 D35 -0.00526 -0.00001 -0.00022 -0.00027 -0.00049 -0.00575 D36 3.13659 0.00000 -0.00006 0.00014 0.00007 3.13667 D37 -0.00805 0.00001 0.00001 0.00015 0.00017 -0.00788 D38 0.00798 0.00001 0.00004 0.00015 0.00019 0.00817 D39 3.10152 0.00001 -0.00007 0.00038 0.00031 3.10183 D40 -3.12998 0.00002 0.00013 0.00044 0.00057 -3.12942 D41 -0.03645 0.00002 0.00002 0.00067 0.00069 -0.03576 D42 -0.36547 0.00001 0.00022 0.00059 0.00081 -0.36467 D43 -2.60088 0.00000 0.00008 0.00092 0.00100 -2.59988 D44 1.64049 0.00002 -0.00015 0.00098 0.00083 1.64131 D45 2.82534 0.00000 0.00034 0.00035 0.00069 2.82603 D46 0.58994 -0.00001 0.00020 0.00068 0.00088 0.59082 D47 -1.45188 0.00001 -0.00004 0.00074 0.00070 -1.45117 D48 0.88762 0.00001 -0.00031 0.00030 -0.00002 0.88760 D49 -1.15096 0.00001 -0.00005 0.00038 0.00033 -1.15063 D50 3.07156 0.00003 0.00001 0.00034 0.00035 3.07191 D51 -3.13478 -0.00002 -0.00029 0.00001 -0.00028 -3.13506 D52 1.10982 -0.00001 -0.00003 0.00010 0.00007 1.10989 D53 -0.95084 0.00000 0.00003 0.00006 0.00009 -0.95075 D54 -1.12823 0.00000 -0.00019 0.00024 0.00004 -1.12818 D55 3.11638 0.00000 0.00007 0.00032 0.00039 3.11677 D56 1.05572 0.00002 0.00013 0.00028 0.00041 1.05613 D57 -3.13409 0.00002 0.00005 0.00052 0.00057 -3.13352 D58 -1.02793 0.00001 -0.00009 0.00055 0.00046 -1.02747 D59 0.99657 0.00002 -0.00021 0.00080 0.00058 0.99715 D60 0.91158 0.00002 -0.00011 0.00085 0.00074 0.91232 D61 3.01774 0.00001 -0.00025 0.00088 0.00063 3.01837 D62 -1.24095 0.00002 -0.00037 0.00113 0.00075 -1.24020 D63 -1.08878 0.00001 0.00017 0.00038 0.00055 -1.08822 D64 1.01739 0.00000 0.00003 0.00041 0.00044 1.01783 D65 3.04188 0.00001 -0.00009 0.00066 0.00056 3.04245 D66 -1.13171 -0.00002 -0.00003 -0.00077 -0.00080 -1.13251 D67 3.03141 -0.00001 0.00005 -0.00059 -0.00054 3.03087 D68 0.98341 -0.00002 -0.00019 -0.00086 -0.00105 0.98236 D69 0.91877 -0.00001 -0.00030 -0.00046 -0.00076 0.91801 D70 -1.20129 0.00001 -0.00022 -0.00028 -0.00050 -1.20180 D71 3.03389 0.00000 -0.00046 -0.00055 -0.00101 3.03288 D72 3.02535 -0.00002 -0.00022 -0.00081 -0.00103 3.02432 D73 0.90529 -0.00001 -0.00014 -0.00063 -0.00077 0.90452 D74 -1.14272 -0.00002 -0.00038 -0.00090 -0.00128 -1.14400 D75 1.04675 -0.00001 0.00002 -0.00040 -0.00038 1.04636 D76 -3.07348 -0.00001 0.00001 -0.00088 -0.00087 -3.07435 D77 -0.97021 -0.00001 0.00043 -0.00117 -0.00074 -0.97095 D78 -3.10188 0.00001 0.00014 -0.00038 -0.00024 -3.10212 D79 -0.93892 0.00000 0.00013 -0.00086 -0.00072 -0.93965 D80 1.16436 0.00001 0.00055 -0.00114 -0.00060 1.16376 D81 -1.00963 -0.00001 0.00016 -0.00078 -0.00062 -1.01025 D82 1.15332 -0.00001 0.00015 -0.00126 -0.00110 1.15222 D83 -3.02659 -0.00001 0.00057 -0.00154 -0.00098 -3.02756 D84 -1.05133 -0.00001 0.00011 0.00002 0.00013 -1.05119 D85 1.09659 -0.00003 -0.00007 -0.00020 -0.00027 1.09631 D86 3.12113 -0.00001 -0.00020 0.00032 0.00012 3.12125 D87 2.92026 0.00001 0.00022 0.00040 0.00063 2.92089 D88 -1.21501 -0.00002 0.00004 0.00018 0.00022 -1.21479 D89 0.80952 0.00001 -0.00008 0.00070 0.00062 0.81014 D90 0.96912 0.00001 -0.00023 0.00063 0.00040 0.96952 D91 3.11704 -0.00002 -0.00041 0.00040 -0.00001 3.11703 D92 -1.14161 0.00001 -0.00053 0.00092 0.00039 -1.14122 D93 -2.79953 0.00000 0.00026 -0.00070 -0.00044 -2.79997 D94 -0.71837 0.00000 0.00041 -0.00087 -0.00047 -0.71883 D95 1.36347 0.00000 0.00046 -0.00068 -0.00023 1.36324 D96 -0.56665 0.00000 0.00020 -0.00092 -0.00072 -0.56737 D97 1.51452 -0.00001 0.00034 -0.00109 -0.00075 1.51377 D98 -2.68683 0.00000 0.00039 -0.00090 -0.00051 -2.68735 D99 1.38033 -0.00001 0.00014 -0.00063 -0.00050 1.37983 D100 -2.82169 -0.00002 0.00028 -0.00081 -0.00052 -2.82221 D101 -0.73986 -0.00001 0.00033 -0.00062 -0.00028 -0.74014 D102 0.95490 0.00001 -0.00014 0.00076 0.00062 0.95551 D103 3.10092 -0.00001 -0.00008 0.00034 0.00026 3.10118 D104 -1.14430 0.00000 -0.00008 0.00053 0.00044 -1.14386 D105 -1.22719 0.00003 0.00014 0.00083 0.00097 -1.22623 D106 0.91883 0.00001 0.00019 0.00041 0.00061 0.91944 D107 2.95679 0.00001 0.00019 0.00060 0.00080 2.95759 D108 2.88491 0.00001 -0.00005 0.00033 0.00029 2.88520 D109 -1.25225 -0.00002 0.00001 -0.00008 -0.00007 -1.25232 D110 0.78571 -0.00001 0.00001 0.00010 0.00012 0.78583 D111 0.95546 0.00003 -0.00015 0.00011 -0.00004 0.95542 D112 3.03225 0.00001 -0.00002 0.00007 0.00005 3.03230 D113 -1.15751 0.00001 -0.00029 0.00010 -0.00019 -1.15770 D114 3.08564 0.00000 -0.00033 -0.00023 -0.00055 3.08509 D115 -1.12075 -0.00001 -0.00019 -0.00027 -0.00047 -1.12122 D116 0.97268 -0.00001 -0.00047 -0.00024 -0.00071 0.97197 D117 -0.96648 0.00001 0.00002 -0.00006 -0.00004 -0.96652 D118 1.11031 0.00000 0.00015 -0.00010 0.00005 1.11036 D119 -3.07945 0.00000 -0.00012 -0.00007 -0.00019 -3.07964 D120 -0.73508 -0.00001 -0.00010 -0.00027 -0.00037 -0.73545 D121 1.29122 -0.00001 -0.00042 -0.00016 -0.00058 1.29064 D122 -2.89728 -0.00002 -0.00028 -0.00044 -0.00072 -2.89800 D123 -2.75619 0.00000 -0.00019 0.00021 0.00002 -2.75617 D124 -0.72989 0.00000 -0.00051 0.00031 -0.00019 -0.73008 D125 1.36479 -0.00001 -0.00036 0.00004 -0.00032 1.36447 D126 1.34629 0.00001 -0.00036 0.00000 -0.00036 1.34593 D127 -2.91059 0.00000 -0.00068 0.00011 -0.00057 -2.91116 D128 -0.81592 -0.00001 -0.00053 -0.00017 -0.00070 -0.81661 D129 -0.91965 -0.00001 0.00024 -0.00132 -0.00108 -0.92073 D130 -3.04678 -0.00001 0.00023 -0.00147 -0.00124 -3.04802 D131 1.22178 0.00000 0.00048 -0.00152 -0.00104 1.22074 D132 -3.07474 -0.00001 -0.00012 -0.00090 -0.00102 -3.07577 D133 1.08131 0.00000 -0.00013 -0.00106 -0.00119 1.08012 D134 -0.93332 0.00000 0.00012 -0.00110 -0.00098 -0.93430 D135 1.17958 -0.00001 0.00011 -0.00112 -0.00101 1.17857 D136 -0.94756 -0.00001 0.00010 -0.00127 -0.00117 -0.94873 D137 -2.96218 0.00000 0.00035 -0.00132 -0.00097 -2.96316 D138 0.40319 0.00001 0.00020 -0.00031 -0.00011 0.40308 D139 2.53750 -0.00002 0.00072 -0.00086 -0.00013 2.53736 D140 -1.69001 -0.00002 0.00047 -0.00069 -0.00022 -1.69023 D141 -1.60604 0.00001 0.00068 -0.00047 0.00021 -1.60584 D142 0.52826 -0.00002 0.00120 -0.00102 0.00018 0.52845 D143 2.58394 -0.00002 0.00094 -0.00085 0.00010 2.58404 D144 2.53117 0.00001 0.00023 0.00000 0.00024 2.53140 D145 -1.61771 -0.00001 0.00076 -0.00055 0.00021 -1.61750 D146 0.43797 -0.00002 0.00050 -0.00038 0.00013 0.43809 D147 -3.07856 -0.00010 -0.00543 -0.00984 -0.01526 -3.09383 D148 1.14551 -0.00009 -0.00555 -0.00995 -0.01551 1.13000 D149 -0.99946 -0.00009 -0.00572 -0.00975 -0.01548 -1.01493 D150 0.09975 -0.00001 -0.00027 0.00074 0.00048 0.10022 D151 -1.98418 0.00001 -0.00068 0.00118 0.00050 -1.98368 D152 2.21670 0.00000 -0.00072 0.00080 0.00009 2.21679 D153 -2.02716 0.00000 -0.00101 0.00126 0.00025 -2.02691 D154 2.17210 0.00003 -0.00142 0.00169 0.00027 2.17237 D155 0.08979 0.00001 -0.00146 0.00132 -0.00014 0.08965 D156 2.15957 0.00001 -0.00065 0.00144 0.00079 2.16036 D157 0.07565 0.00004 -0.00106 0.00187 0.00081 0.07646 D158 -2.00666 0.00003 -0.00110 0.00150 0.00040 -2.00626 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.018161 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in Energy=-2.928003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034113 0.017387 -0.025704 2 6 0 0.037068 -0.015710 1.492391 3 6 0 1.266558 -0.061089 2.165936 4 6 0 1.355298 -0.072450 3.551402 5 6 0 0.175492 -0.041966 4.298467 6 6 0 -1.057453 0.000334 3.648271 7 6 0 -1.151260 0.019186 2.247571 8 6 0 -2.521954 0.013206 1.562277 9 6 0 -2.431166 0.482806 0.084498 10 6 0 -1.332630 -0.308403 -0.634899 11 1 0 -1.324113 -0.075722 -1.706613 12 1 0 -1.541275 -1.384770 -0.545802 13 1 0 -2.132991 1.542670 0.073303 14 6 0 -3.816896 0.352917 -0.553505 15 6 0 -4.893588 1.208204 0.163483 16 6 0 -4.994349 0.739730 1.623617 17 6 0 -3.625483 0.775347 2.335625 18 1 0 -3.753478 0.340620 3.333472 19 1 0 -3.304608 1.812430 2.496355 20 1 0 -5.718746 1.348950 2.178863 21 1 0 -5.376065 -0.292324 1.639621 22 6 0 -4.616625 2.726811 0.105390 23 1 0 -4.482126 3.086807 -0.919491 24 1 0 -5.466647 3.268589 0.529822 25 1 0 -3.721716 3.005303 0.668959 26 6 0 -6.112938 0.878288 -0.722473 27 6 0 -5.554512 0.914387 -2.175135 28 6 0 -4.020508 0.664318 -2.052044 29 1 0 -3.454152 1.554269 -2.351069 30 1 0 -3.679839 -0.155668 -2.692204 31 1 0 -6.044558 0.169381 -2.812373 32 1 0 -5.767599 1.897867 -2.607450 33 1 0 -6.437043 -0.148441 -0.482827 34 8 0 -7.187691 1.780304 -0.483191 35 1 0 -7.935757 1.499670 -1.031658 36 1 0 -4.123442 -0.698434 -0.412876 37 1 0 -2.847643 -1.041553 1.519730 38 1 0 -1.961014 0.015049 4.253110 39 8 0 0.287903 -0.058854 5.664564 40 1 0 -0.601610 -0.029610 6.049783 41 1 0 2.311788 -0.109525 4.063088 42 1 0 2.182878 -0.089390 1.579233 43 1 0 0.340251 1.019616 -0.364283 44 1 0 0.797294 -0.671320 -0.410909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518458 0.000000 3 C 2.515624 1.402629 0.000000 4 C 3.814353 2.445502 1.388351 0.000000 5 C 4.326889 2.809611 2.395512 1.396774 0.000000 6 C 3.832740 2.417861 2.757193 2.415792 1.394524 7 C 2.563765 1.408417 2.420527 2.826873 2.443396 8 C 3.009182 2.560139 3.837023 4.358559 3.842654 9 C 2.511246 2.884937 4.278010 5.163821 4.982729 10 C 1.531419 2.546979 3.829049 4.980537 5.165609 11 H 2.163077 3.477074 4.659231 5.901354 6.189584 12 H 2.172186 2.918856 4.121841 5.186463 5.312001 13 H 2.651910 3.025147 4.302103 5.184009 5.068745 14 C 3.901464 4.378883 5.779988 6.616857 6.295770 15 C 5.073073 5.251221 6.600630 7.222648 6.660074 16 C 5.341110 5.089505 6.335169 6.685358 5.873085 17 C 4.420748 3.840715 4.965932 5.196639 4.355245 18 H 5.072907 4.229041 5.169649 5.130079 4.063790 19 H 4.553022 3.939142 4.951243 5.136207 4.335607 20 H 6.303059 5.955077 7.126209 7.344818 6.416339 21 H 5.669149 5.422195 6.667452 7.001036 6.160514 22 C 5.384006 5.576921 6.828622 7.441420 6.943516 23 H 5.533227 5.988815 7.244065 8.002832 7.662226 24 H 6.413835 6.481053 7.687632 8.175049 7.549583 25 H 4.849376 4.892138 6.043722 6.599782 6.135748 26 C 6.246028 6.597532 7.980119 8.657048 8.099448 27 C 6.054534 6.751414 8.143921 9.028430 8.697993 28 C 4.578703 5.430412 6.802252 7.800047 7.644229 29 H 4.465122 5.424540 6.730366 7.785640 7.742003 30 H 4.575326 5.598734 6.933781 8.021357 7.984109 31 H 6.688712 7.453283 8.848113 9.762889 9.449748 32 H 6.622799 7.359662 8.723651 9.620253 9.315308 33 H 6.489401 6.770024 8.146720 8.775043 8.160743 34 O 7.447927 7.702320 9.048918 9.627736 8.966682 35 H 8.168717 8.499008 9.866265 10.478536 9.827474 36 H 4.236456 4.626661 6.009041 6.791462 6.411594 37 H 3.437184 3.061806 4.278497 4.767763 4.226097 38 H 4.721099 3.408056 3.844387 3.390867 2.137748 39 O 5.696435 4.179929 3.632928 2.367482 1.370818 40 H 6.108837 4.601948 4.309908 3.173835 1.916024 41 H 4.682108 3.433895 2.166573 1.085389 2.150285 42 H 2.684105 2.148831 1.088423 2.138838 3.380249 43 H 1.101281 2.147337 2.903098 4.189931 4.784908 44 H 1.097792 2.151817 2.689372 4.045976 4.791758 6 7 8 9 10 6 C 0.000000 7 C 1.403964 0.000000 8 C 2.548783 1.532470 0.000000 9 C 3.849720 2.555776 1.553254 0.000000 10 C 4.303090 2.906689 2.519028 1.533077 0.000000 11 H 5.362059 3.959099 3.482582 2.178440 1.096716 12 H 4.443292 3.150577 2.712944 2.162643 1.100017 13 H 4.039305 2.830590 2.169700 1.101066 2.137428 14 C 5.039222 3.881110 2.503760 1.531067 2.572070 15 C 5.321525 4.445470 3.001548 2.568260 3.951952 16 C 4.488327 3.959524 2.577661 3.000800 4.428054 17 C 2.986379 2.588689 1.548128 2.565062 3.905854 18 H 2.735588 2.837964 2.181968 3.510635 4.693581 19 H 3.108104 2.813276 2.173075 2.889265 4.265135 20 H 5.070067 4.757617 3.519073 3.993088 5.468280 21 H 4.771869 4.279675 2.871460 3.419308 4.639296 22 C 5.714314 4.891720 3.724758 3.132447 4.532678 23 H 6.489927 5.525871 4.410042 3.463416 4.639802 24 H 6.312465 5.668496 4.509402 4.144037 5.589413 25 H 5.000444 4.244544 3.345159 2.893114 4.288173 26 C 6.740337 5.846150 4.343227 3.789862 4.926180 27 C 7.414249 6.304787 4.896610 3.879109 4.657449 28 C 6.458650 5.209171 3.966475 2.669038 3.190482 29 H 6.644619 5.367242 4.307917 2.850705 3.303883 30 H 6.863153 5.552087 4.412463 3.110773 3.124936 31 H 8.163315 7.040594 5.618781 4.641842 5.212671 32 H 8.057304 6.957820 5.610061 4.514506 5.331748 33 H 6.784401 5.951695 4.420012 4.094799 5.109183 34 O 7.603755 6.855443 5.392187 4.962892 6.218315 35 H 8.453450 7.679491 6.184444 5.707919 6.857684 36 H 5.136290 4.053002 2.640535 2.122853 2.826667 37 H 2.970016 2.128998 1.104717 2.134716 2.734081 38 H 1.087414 2.162846 2.748679 4.221038 4.938837 39 O 2.424649 3.708520 4.972851 6.230880 6.509349 40 H 2.444576 3.842045 4.881318 6.260549 6.730311 41 H 3.396458 3.912208 5.443728 6.218975 5.949153 42 H 3.845610 3.402197 4.705981 4.883754 4.160426 43 H 4.369565 3.169739 3.593983 2.858378 2.152998 44 H 4.513108 3.367667 3.921663 3.464158 2.172201 11 12 13 14 15 11 H 0.000000 12 H 1.763022 0.000000 13 H 2.538027 3.050135 0.000000 14 C 2.779813 2.863227 2.154980 0.000000 15 C 4.229288 4.297046 2.782247 1.550758 0.000000 16 C 5.022552 4.598217 3.351948 2.505170 1.536754 17 C 4.728669 4.160847 2.816810 2.926116 2.552186 18 H 5.610492 4.787440 3.834007 3.887514 3.478704 19 H 5.015219 4.752489 2.704928 3.419687 2.886561 20 H 6.036507 5.687556 4.162758 3.474903 2.182304 21 H 5.259517 4.546991 4.042040 2.767155 2.159479 22 C 4.688089 5.175609 2.751664 2.590189 1.544750 23 H 4.538083 5.365002 2.981348 2.837363 2.207098 24 H 5.774656 6.182173 3.781596 3.520855 2.169744 25 H 4.569963 5.050021 2.240123 2.922093 2.204168 26 C 4.981116 5.104190 4.112742 2.361435 1.542912 27 C 4.369909 4.903766 4.142103 2.442180 2.447914 28 C 2.817362 3.551637 2.975117 1.544036 2.442670 29 H 2.758489 3.944114 2.761011 2.192274 2.917997 30 H 2.554844 3.269739 3.595153 2.202608 3.389437 31 H 4.854419 5.275632 5.051080 3.177837 3.355533 32 H 4.944808 5.734798 4.530229 3.226577 2.986235 33 H 5.257851 5.049854 4.657683 2.668619 2.154172 34 O 6.270817 6.473301 5.090790 3.661234 2.451203 35 H 6.830173 7.031746 5.907190 4.302173 3.281480 36 H 3.146072 2.675128 3.036579 1.104123 2.135552 37 H 3.696385 2.467958 3.046488 2.679981 3.329670 38 H 5.994346 5.016495 4.453537 5.163525 5.171910 39 O 7.545405 6.608524 6.299826 7.462125 7.662583 40 H 7.790111 6.798615 6.366750 7.354441 7.389302 41 H 6.819852 6.141190 6.197112 7.686843 8.298239 42 H 4.805826 4.479185 4.853676 6.382907 7.332426 43 H 2.402442 3.058457 2.565539 4.214518 5.263760 44 H 2.556160 2.448696 3.704428 4.728652 6.020687 16 17 18 19 20 16 C 0.000000 17 C 1.543379 0.000000 18 H 2.150036 1.095933 0.000000 19 H 2.183479 1.097423 1.751706 0.000000 20 H 1.097360 2.176085 2.492415 2.478644 0.000000 21 H 1.100499 2.165383 2.429515 3.074885 1.761248 22 C 2.529068 3.124824 4.106026 2.876490 2.722584 23 H 3.498363 4.083193 5.114701 3.831265 3.761539 24 H 2.795458 3.587070 4.400955 3.265282 2.543207 25 H 2.768355 2.785631 3.768444 2.221778 3.001907 26 C 2.602803 3.943348 4.723011 4.372664 2.965580 27 C 3.843801 4.907895 5.823889 5.262258 4.378711 28 C 3.803227 4.406814 5.401839 4.745377 4.610131 29 H 4.339794 4.754069 5.820356 4.856596 5.068612 30 H 4.599564 5.113591 6.046528 5.561956 5.490748 31 H 4.594153 5.720227 6.561234 6.195928 5.139064 32 H 4.454338 5.502972 6.463455 5.667667 4.817934 33 H 2.703206 4.086799 4.690932 4.746861 3.137312 34 O 3.214372 4.652418 5.332301 4.894595 3.070895 35 H 4.034834 5.517401 6.155422 5.830287 3.904524 36 H 2.640852 3.158204 3.905334 3.929192 3.667955 37 H 2.791434 2.138187 2.453691 3.050874 3.793705 38 H 4.079278 2.650520 2.040749 2.849914 4.494702 39 O 6.698445 5.205028 4.682556 5.142508 7.086032 40 H 6.283230 4.856618 4.177282 4.829717 6.562739 41 H 7.749315 6.246464 6.125554 6.139419 8.376570 42 H 7.225095 5.920892 6.205046 5.879672 8.053822 43 H 5.699828 4.803771 5.558151 4.700723 6.579324 44 H 6.298689 5.403448 5.979460 5.607744 7.297067 21 22 23 24 25 21 H 0.000000 22 C 3.470705 0.000000 23 H 4.332056 1.094563 0.000000 24 H 3.730947 1.093711 1.761487 0.000000 25 H 3.814892 1.093632 1.762964 1.770159 0.000000 26 C 2.737299 2.518203 2.752438 2.774792 3.489731 27 C 4.005041 3.060278 2.728746 3.587029 3.977429 28 C 4.047356 3.043641 2.713709 3.942027 3.601853 29 H 4.798881 2.959795 2.335555 3.910059 3.361200 30 H 4.654091 4.124656 3.781510 5.029878 4.614208 31 H 4.525517 4.134341 3.812554 4.594490 5.055465 32 H 4.794564 3.061272 2.432123 3.436848 4.018322 33 H 2.377217 3.453549 3.805155 3.693674 4.318069 34 O 3.476220 2.802264 3.036015 2.490618 3.852409 35 H 4.110839 3.716907 3.802519 3.415231 4.787189 36 H 2.438593 3.499162 3.835800 4.293036 3.879359 37 H 2.639818 4.396615 5.066033 5.139691 4.226684 38 H 4.311308 5.622233 6.522845 6.061176 4.988770 39 O 6.952353 7.919516 8.717691 8.399542 7.100857 40 H 6.504919 7.684661 8.563950 8.063292 6.920912 41 H 8.062859 8.468240 9.011099 9.186930 7.591142 42 H 7.561908 7.505761 7.794494 8.419770 6.728296 43 H 6.197830 5.263623 5.276065 6.291055 4.637901 44 H 6.516032 6.412829 6.500342 7.459546 5.924958 26 27 28 29 30 26 C 0.000000 27 C 1.556717 0.000000 28 C 2.488334 1.559120 0.000000 29 H 3.190363 2.202706 1.096443 0.000000 30 H 3.296798 2.219635 1.094641 1.758179 0.000000 31 H 2.207919 1.096017 2.218072 2.973368 2.389978 32 H 2.170699 1.095233 2.209626 2.352834 2.929664 33 H 1.103018 2.184576 2.993771 3.909884 3.533210 34 O 1.423370 2.505944 3.706450 4.180834 4.575232 35 H 1.950482 2.705628 4.131365 4.672110 4.859053 36 H 2.557343 2.784728 2.134142 3.046180 2.384684 37 H 4.401752 4.980448 4.128338 4.699918 4.383804 38 H 6.537590 7.419189 6.664685 6.943618 7.156877 39 O 9.090833 9.825573 8.867436 8.991969 9.251374 40 H 8.778524 9.647365 8.820998 9.012213 9.268966 41 H 9.739270 10.091704 8.836948 8.783831 9.029712 42 H 8.663419 8.658525 7.227465 7.065762 7.254035 43 H 6.464668 6.167535 4.689456 4.316326 4.791831 44 H 7.088700 6.780295 5.261983 5.176124 5.051231 31 32 33 34 35 31 H 0.000000 32 H 1.762488 0.000000 33 H 2.383661 3.024823 0.000000 34 O 3.053999 2.557920 2.069670 0.000000 35 H 2.918432 2.709721 2.294260 0.969111 0.000000 36 H 3.193960 3.776266 2.379105 3.941917 4.443906 37 H 5.518491 5.848072 4.206148 5.550728 6.233482 38 H 8.162119 8.068604 6.518486 7.270957 8.113595 39 O 10.583507 10.436669 9.111715 9.852000 10.719001 40 H 10.402072 10.264029 8.760217 9.451561 10.308988 41 H 10.824892 10.667811 9.859458 10.699542 11.556735 42 H 9.329731 9.202586 8.863331 9.775322 10.570178 43 H 6.890707 6.565741 6.878236 7.567212 8.316740 44 H 7.299641 7.383992 7.253566 8.353183 9.020239 36 37 38 39 40 36 H 0.000000 37 H 2.341017 0.000000 38 H 5.191972 3.061679 0.000000 39 O 7.536863 5.289328 2.656180 0.000000 40 H 7.390304 5.156556 2.253444 0.969784 0.000000 41 H 7.860868 5.827270 4.278839 2.581356 3.527212 42 H 6.641469 5.120185 4.932785 4.503531 5.267140 43 H 4.783159 4.237994 5.255977 6.124772 6.567208 44 H 4.920811 4.141256 5.461907 6.127476 6.641480 41 42 43 44 41 H 0.000000 42 H 2.487280 0.000000 43 H 4.976297 2.898693 0.000000 44 H 4.756675 2.493822 1.752235 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.580566 2.445613 0.201821 2 6 0 2.469452 1.218612 0.101500 3 6 0 3.846179 1.359786 0.329668 4 6 0 4.722552 0.284252 0.277542 5 6 0 4.212138 -0.982030 -0.017389 6 6 0 2.846748 -1.143555 -0.250450 7 6 0 1.956195 -0.059780 -0.191626 8 6 0 0.469320 -0.260394 -0.503750 9 6 0 -0.398021 0.907595 0.040419 10 6 0 0.196970 2.242547 -0.422413 11 1 0 -0.458756 3.077165 -0.146331 12 1 0 0.271119 2.247231 -1.519918 13 1 0 -0.352867 0.892088 1.140449 14 6 0 -1.847728 0.682375 -0.397519 15 6 0 -2.437957 -0.649993 0.132837 16 6 0 -1.588984 -1.809356 -0.411895 17 6 0 -0.093253 -1.636783 -0.072742 18 1 0 0.459947 -2.441321 -0.570494 19 1 0 0.073690 -1.775457 1.003007 20 1 0 -1.949735 -2.771069 -0.025674 21 1 0 -1.702671 -1.848997 -1.505788 22 6 0 -2.517193 -0.721222 1.673908 23 1 0 -3.067822 0.122279 2.102139 24 1 0 -3.041961 -1.634043 1.969850 25 1 0 -1.527115 -0.733852 2.138253 26 6 0 -3.864152 -0.545635 -0.446520 27 6 0 -4.269042 0.938469 -0.208047 28 6 0 -2.933604 1.732548 -0.078052 29 1 0 -2.812364 2.130027 0.936590 30 1 0 -2.890464 2.588563 -0.758945 31 1 0 -4.898138 1.318698 -1.021014 32 1 0 -4.861526 0.996004 0.711293 33 1 0 -3.803194 -0.736201 -1.531240 34 8 0 -4.738166 -1.496808 0.151269 35 1 0 -5.602300 -1.414766 -0.279681 36 1 0 -1.825938 0.586463 -1.497252 37 1 0 0.370207 -0.217332 -1.603169 38 1 0 2.476324 -2.138388 -0.486167 39 8 0 5.097071 -2.027716 -0.068158 40 1 0 4.607864 -2.838769 -0.276367 41 1 0 5.786758 0.404402 0.453890 42 1 0 4.239652 2.349368 0.554549 43 1 0 1.452208 2.711072 1.262894 44 1 0 2.084735 3.304748 -0.259534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051541 0.1861409 0.1591466 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1618.6938914327 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.60D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000006 -0.000003 Ang= 0.00 deg. 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(RB3LYP) = -850.816095046 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000008844 0.000012993 0.000012522 2 6 0.000149383 0.000015362 -0.000214213 3 6 -0.000036734 0.000011342 -0.000223997 4 6 0.000099049 -0.000017017 0.000299709 5 6 0.000184429 -0.000008041 0.000120179 6 6 -0.000286584 0.000025933 -0.000020778 7 6 -0.000144048 -0.000023453 0.000122484 8 6 -0.000026263 -0.000011579 -0.000028388 9 6 -0.000008855 -0.000035246 -0.000023935 10 6 -0.000013400 0.000015888 -0.000005460 11 1 -0.000011759 -0.000003548 0.000006833 12 1 -0.000001793 -0.000004595 -0.000001188 13 1 -0.000002593 0.000027242 -0.000005356 14 6 0.000141009 0.000065350 -0.000056705 15 6 0.000010148 0.000053376 0.000013046 16 6 -0.000051224 -0.000001583 0.000000740 17 6 0.000006346 -0.000010921 0.000068928 18 1 0.000016356 0.000013285 -0.000011458 19 1 -0.000012056 -0.000000178 -0.000015008 20 1 0.000007277 0.000002824 -0.000023801 21 1 0.000008556 0.000002760 0.000000152 22 6 0.000029054 0.000024499 0.000031860 23 1 -0.000039754 0.000008905 -0.000009900 24 1 -0.000012671 0.000014764 -0.000026203 25 1 0.000002873 -0.000031780 -0.000013978 26 6 0.000008736 -0.000092662 0.000041277 27 6 0.000046379 0.000103827 -0.000092405 28 6 -0.000009106 -0.000164183 0.000039437 29 1 0.000003729 0.000017029 0.000057668 30 1 -0.000011476 0.000030789 -0.000040940 31 1 0.000011305 -0.000055163 0.000040013 32 1 -0.000003004 -0.000011234 -0.000048060 33 1 -0.000010260 0.000036118 0.000020200 34 8 0.000040212 0.000010486 0.000183311 35 1 -0.000082714 0.000018997 -0.000146268 36 1 -0.000034904 -0.000024754 -0.000004395 37 1 -0.000017363 0.000019333 0.000015843 38 1 0.000033272 -0.000011346 -0.000005266 39 8 -0.000031747 0.000007048 -0.000052976 40 1 0.000015018 0.000000175 0.000019347 41 1 -0.000000740 0.000013012 -0.000021040 42 1 0.000014639 0.000005523 0.000002057 43 1 0.000014905 -0.000027654 -0.000009682 44 1 0.000015218 -0.000021925 0.000005794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299709 RMS 0.000066891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264368 RMS 0.000031628 Search for a local minimum. Step number 8 out of a maximum of 264 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= -3.90D-06 DEPred=-2.93D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 1.4270D+00 8.3492D-02 Trust test= 1.33D+00 RLast= 2.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00245 0.00334 0.00483 0.00544 Eigenvalues --- 0.00621 0.00897 0.01182 0.01361 0.01630 Eigenvalues --- 0.01672 0.02005 0.02213 0.02322 0.02547 Eigenvalues --- 0.02733 0.02786 0.02828 0.02844 0.02863 Eigenvalues --- 0.02880 0.03077 0.03359 0.03512 0.03670 Eigenvalues --- 0.03916 0.04090 0.04416 0.04469 0.04516 Eigenvalues --- 0.04684 0.04865 0.04982 0.05047 0.05178 Eigenvalues --- 0.05198 0.05295 0.05380 0.05537 0.05578 Eigenvalues --- 0.05622 0.05678 0.05859 0.05953 0.06285 Eigenvalues --- 0.06911 0.07150 0.07246 0.07373 0.07902 Eigenvalues --- 0.08042 0.08234 0.08347 0.08560 0.09514 Eigenvalues --- 0.10009 0.11118 0.11583 0.11894 0.13530 Eigenvalues --- 0.13973 0.15445 0.15640 0.16000 0.16000 Eigenvalues --- 0.16004 0.16028 0.16077 0.16201 0.16630 Eigenvalues --- 0.17003 0.18455 0.18768 0.19562 0.21062 Eigenvalues --- 0.22153 0.22515 0.23490 0.24734 0.24766 Eigenvalues --- 0.24908 0.26256 0.26805 0.27257 0.27751 Eigenvalues --- 0.27945 0.28158 0.28337 0.28737 0.28768 Eigenvalues --- 0.29050 0.29551 0.30198 0.30579 0.31781 Eigenvalues --- 0.31824 0.31903 0.31963 0.31972 0.31984 Eigenvalues --- 0.31989 0.32007 0.32016 0.32020 0.32038 Eigenvalues --- 0.32088 0.32106 0.32192 0.32208 0.32298 Eigenvalues --- 0.32657 0.32965 0.33138 0.33299 0.33909 Eigenvalues --- 0.34584 0.44469 0.48365 0.50213 0.52599 Eigenvalues --- 0.53163 0.53943 0.55600 0.56747 0.59410 Eigenvalues --- 0.69681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.63059465D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61575 -0.56987 -0.17092 0.09005 0.03499 Iteration 1 RMS(Cart)= 0.00195385 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86947 -0.00002 0.00032 -0.00018 0.00015 2.86962 R2 2.89396 0.00001 0.00017 -0.00003 0.00014 2.89410 R3 2.08112 -0.00001 -0.00015 0.00004 -0.00011 2.08101 R4 2.07453 0.00002 -0.00021 0.00015 -0.00005 2.07447 R5 2.65058 0.00004 -0.00015 0.00003 -0.00011 2.65047 R6 2.66152 0.00023 -0.00014 0.00032 0.00018 2.66171 R7 2.62360 0.00026 0.00016 0.00023 0.00039 2.62400 R8 2.05682 0.00001 -0.00015 0.00010 -0.00006 2.05677 R9 2.63952 0.00004 -0.00020 0.00005 -0.00015 2.63937 R10 2.05109 -0.00001 -0.00005 0.00002 -0.00003 2.05106 R11 2.63527 0.00025 0.00034 0.00015 0.00050 2.63576 R12 2.59047 -0.00004 -0.00021 -0.00005 -0.00026 2.59021 R13 2.65311 0.00006 -0.00034 0.00012 -0.00022 2.65289 R14 2.05491 -0.00003 0.00002 -0.00003 -0.00001 2.05490 R15 2.89595 0.00002 0.00039 -0.00012 0.00027 2.89622 R16 2.93522 0.00004 -0.00049 0.00017 -0.00031 2.93491 R17 2.92554 0.00002 -0.00026 0.00012 -0.00014 2.92540 R18 2.08761 -0.00001 -0.00003 -0.00003 -0.00006 2.08756 R19 2.89709 0.00000 0.00016 -0.00001 0.00015 2.89725 R20 2.08071 0.00003 -0.00012 0.00011 -0.00001 2.08071 R21 2.89330 -0.00006 0.00025 -0.00024 0.00001 2.89330 R22 2.07249 -0.00001 -0.00016 0.00008 -0.00008 2.07241 R23 2.07873 0.00000 -0.00014 0.00006 -0.00008 2.07865 R24 2.93051 0.00006 0.00003 0.00005 0.00008 2.93059 R25 2.91781 -0.00006 0.00011 -0.00015 -0.00004 2.91776 R26 2.08649 0.00003 -0.00022 0.00015 -0.00007 2.08642 R27 2.90404 0.00001 0.00011 0.00012 0.00023 2.90427 R28 2.91915 0.00001 -0.00044 -0.00002 -0.00046 2.91869 R29 2.91568 0.00001 0.00016 -0.00004 0.00012 2.91580 R30 2.91656 0.00003 0.00002 0.00010 0.00012 2.91668 R31 2.07371 -0.00002 -0.00009 0.00005 -0.00005 2.07366 R32 2.07964 0.00000 -0.00007 0.00001 -0.00006 2.07958 R33 2.07101 -0.00002 -0.00008 0.00004 -0.00005 2.07097 R34 2.07383 -0.00001 -0.00008 0.00003 -0.00005 2.07378 R35 2.06842 0.00000 -0.00009 0.00011 0.00001 2.06844 R36 2.06681 0.00001 -0.00002 0.00003 0.00002 2.06683 R37 2.06666 -0.00001 0.00003 -0.00001 0.00002 2.06668 R38 2.94177 0.00009 -0.00010 0.00021 0.00011 2.94188 R39 2.08440 -0.00003 -0.00001 -0.00001 -0.00002 2.08438 R40 2.68978 0.00006 0.00009 -0.00004 0.00005 2.68983 R41 2.94631 -0.00001 0.00005 -0.00007 -0.00001 2.94630 R42 2.07117 0.00001 -0.00008 0.00009 0.00001 2.07118 R43 2.06969 0.00001 0.00000 0.00004 0.00004 2.06973 R44 2.07198 0.00000 -0.00022 0.00016 -0.00006 2.07192 R45 2.06857 -0.00001 -0.00015 0.00006 -0.00009 2.06848 R46 1.83135 0.00014 -0.00007 0.00019 0.00012 1.83147 R47 1.83263 -0.00001 0.00003 -0.00005 -0.00001 1.83262 A1 1.97665 0.00000 -0.00012 -0.00001 -0.00012 1.97653 A2 1.90357 0.00001 0.00022 0.00002 0.00023 1.90380 A3 1.91323 0.00000 -0.00023 -0.00003 -0.00026 1.91297 A4 1.89589 0.00000 -0.00003 0.00004 0.00000 1.89589 A5 1.92559 0.00001 -0.00003 0.00009 0.00006 1.92564 A6 1.84398 -0.00001 0.00023 -0.00011 0.00012 1.84410 A7 2.07430 0.00001 0.00006 -0.00004 0.00002 2.07432 A8 2.13398 0.00001 -0.00006 0.00014 0.00008 2.13406 A9 2.07477 -0.00002 0.00001 -0.00010 -0.00009 2.07468 A10 2.13589 0.00003 -0.00009 0.00013 0.00004 2.13593 A11 2.07140 0.00000 0.00034 -0.00011 0.00024 2.07163 A12 2.07590 -0.00002 -0.00025 -0.00002 -0.00027 2.07563 A13 2.07096 -0.00003 0.00022 -0.00017 0.00005 2.07101 A14 2.12593 -0.00001 -0.00065 0.00016 -0.00049 2.12544 A15 2.08628 0.00003 0.00043 0.00001 0.00044 2.08672 A16 2.09219 0.00003 -0.00037 0.00022 -0.00015 2.09204 A17 2.05271 -0.00002 0.00049 -0.00025 0.00024 2.05295 A18 2.13829 -0.00001 -0.00012 0.00003 -0.00009 2.13820 A19 2.12310 -0.00003 0.00021 -0.00016 0.00004 2.12314 A20 2.06658 0.00000 -0.00017 0.00005 -0.00012 2.06646 A21 2.09350 0.00003 -0.00004 0.00012 0.00008 2.09358 A22 2.06944 0.00003 0.00002 0.00008 0.00010 2.06954 A23 2.11156 -0.00004 0.00007 -0.00004 0.00003 2.11159 A24 2.10117 0.00002 -0.00007 -0.00004 -0.00012 2.10105 A25 1.95195 -0.00001 -0.00011 0.00006 -0.00004 1.95191 A26 1.99573 0.00000 -0.00011 -0.00005 -0.00016 1.99557 A27 1.85943 0.00000 0.00009 0.00003 0.00012 1.85955 A28 1.94775 0.00002 0.00000 0.00000 0.00001 1.94776 A29 1.84341 0.00000 0.00002 0.00003 0.00005 1.84346 A30 1.85368 -0.00001 0.00013 -0.00008 0.00005 1.85373 A31 1.90954 0.00003 -0.00006 0.00023 0.00017 1.90971 A32 1.89286 0.00000 0.00025 -0.00016 0.00008 1.89294 A33 1.89432 -0.00001 0.00010 -0.00014 -0.00005 1.89427 A34 1.87335 0.00000 -0.00024 0.00014 -0.00010 1.87325 A35 1.99239 -0.00002 0.00007 -0.00003 0.00004 1.99243 A36 1.89919 0.00000 -0.00010 -0.00005 -0.00015 1.89904 A37 1.92095 0.00002 -0.00026 0.00015 -0.00012 1.92083 A38 1.91417 -0.00001 -0.00006 0.00005 0.00000 1.91416 A39 1.92327 0.00001 -0.00002 -0.00005 -0.00007 1.92320 A40 1.93331 -0.00001 0.00012 -0.00006 0.00006 1.93337 A41 1.90824 -0.00001 0.00007 -0.00002 0.00005 1.90829 A42 1.86317 0.00000 0.00018 -0.00008 0.00009 1.86326 A43 1.97028 0.00001 0.00020 -0.00022 -0.00001 1.97027 A44 2.10211 -0.00001 -0.00021 0.00008 -0.00014 2.10198 A45 1.85354 0.00001 0.00004 0.00016 0.00021 1.85374 A46 1.81928 0.00001 -0.00018 0.00007 -0.00011 1.81917 A47 1.84784 -0.00002 0.00011 -0.00022 -0.00011 1.84773 A48 1.85359 -0.00001 0.00007 0.00010 0.00017 1.85377 A49 1.89303 0.00000 -0.00020 0.00014 -0.00006 1.89297 A50 1.98267 0.00001 0.00018 -0.00016 0.00001 1.98268 A51 1.73684 0.00000 -0.00012 0.00010 -0.00002 1.73682 A52 1.92535 0.00001 -0.00001 0.00014 0.00013 1.92549 A53 2.01372 -0.00001 0.00004 -0.00003 0.00001 2.01373 A54 1.90743 -0.00001 0.00011 -0.00020 -0.00009 1.90733 A55 1.95319 0.00000 -0.00008 0.00010 0.00002 1.95321 A56 1.93349 -0.00001 0.00016 -0.00006 0.00010 1.93359 A57 1.89911 0.00000 -0.00001 -0.00004 -0.00005 1.89906 A58 1.91691 0.00001 -0.00011 0.00006 -0.00005 1.91687 A59 1.89924 -0.00001 0.00005 -0.00010 -0.00005 1.89919 A60 1.85909 0.00000 0.00000 0.00003 0.00003 1.85911 A61 1.97187 -0.00002 -0.00007 -0.00005 -0.00013 1.97174 A62 1.92069 0.00000 0.00021 -0.00006 0.00016 1.92085 A63 1.90707 0.00001 0.00010 -0.00004 0.00005 1.90712 A64 1.88315 0.00002 -0.00009 0.00022 0.00013 1.88328 A65 1.92698 -0.00001 -0.00004 -0.00012 -0.00015 1.92683 A66 1.85007 0.00000 -0.00011 0.00005 -0.00005 1.85002 A67 1.96121 0.00000 0.00028 -0.00015 0.00013 1.96135 A68 1.91032 0.00002 0.00023 -0.00012 0.00011 1.91043 A69 1.95808 -0.00004 0.00048 -0.00028 0.00020 1.95828 A70 1.87124 -0.00003 -0.00042 -0.00001 -0.00043 1.87081 A71 1.87361 0.00002 -0.00021 0.00020 -0.00001 1.87360 A72 1.88583 0.00002 -0.00044 0.00039 -0.00005 1.88578 A73 1.82077 -0.00002 0.00006 0.00018 0.00024 1.82101 A74 1.88231 0.00002 -0.00005 -0.00007 -0.00012 1.88219 A75 1.94410 -0.00002 -0.00004 -0.00019 -0.00023 1.94387 A76 1.90682 0.00000 -0.00005 0.00000 -0.00005 1.90677 A77 1.99658 0.00003 0.00016 0.00005 0.00021 1.99680 A78 1.90869 -0.00001 -0.00009 0.00003 -0.00006 1.90863 A79 1.84996 -0.00001 0.00018 -0.00004 0.00015 1.85011 A80 1.94593 -0.00001 -0.00018 -0.00020 -0.00038 1.94555 A81 1.89586 0.00002 0.00044 0.00023 0.00066 1.89652 A82 1.95713 -0.00001 -0.00050 0.00000 -0.00050 1.95663 A83 1.94616 0.00001 0.00029 -0.00018 0.00011 1.94627 A84 1.86909 0.00001 -0.00020 0.00020 -0.00001 1.86909 A85 1.81184 0.00002 -0.00035 0.00009 -0.00026 1.81158 A86 1.93935 -0.00004 -0.00031 -0.00017 -0.00048 1.93887 A87 1.95569 0.00002 0.00024 0.00033 0.00056 1.95626 A88 1.93532 0.00000 0.00009 -0.00014 -0.00005 1.93526 A89 1.96079 -0.00002 0.00012 -0.00012 -0.00001 1.96078 A90 1.86269 0.00001 0.00020 0.00001 0.00021 1.86290 A91 1.87989 0.00001 -0.00011 -0.00011 -0.00022 1.87967 A92 1.89681 0.00004 0.00001 -0.00001 0.00000 1.89680 D1 2.87329 0.00002 0.00013 0.00012 0.00025 2.87354 D2 -0.28645 0.00002 0.00066 0.00019 0.00085 -0.28561 D3 -1.29654 0.00001 0.00016 0.00018 0.00034 -1.29620 D4 1.82690 0.00001 0.00069 0.00024 0.00093 1.82784 D5 0.71461 0.00000 0.00042 0.00004 0.00046 0.71507 D6 -2.44513 0.00001 0.00096 0.00010 0.00106 -2.44407 D7 0.81498 -0.00001 0.00019 -0.00024 -0.00005 0.81492 D8 2.94616 -0.00001 0.00013 -0.00019 -0.00006 2.94610 D9 -1.29088 -0.00001 0.00029 -0.00028 0.00001 -1.29087 D10 -1.30271 -0.00001 0.00001 -0.00029 -0.00027 -1.30298 D11 0.82847 -0.00001 -0.00005 -0.00023 -0.00028 0.82820 D12 2.87462 -0.00001 0.00012 -0.00033 -0.00021 2.87442 D13 2.96686 0.00000 -0.00022 -0.00022 -0.00044 2.96642 D14 -1.18514 -0.00001 -0.00028 -0.00017 -0.00045 -1.18559 D15 0.86101 -0.00001 -0.00012 -0.00026 -0.00038 0.86063 D16 3.12369 0.00001 0.00070 0.00018 0.00088 3.12458 D17 -0.01901 0.00001 0.00079 0.00013 0.00092 -0.01809 D18 -0.00037 0.00001 0.00019 0.00011 0.00031 -0.00007 D19 3.14011 0.00001 0.00028 0.00007 0.00034 3.14045 D20 -3.12894 -0.00001 -0.00090 -0.00021 -0.00111 -3.13005 D21 0.06088 -0.00001 -0.00122 -0.00032 -0.00155 0.05934 D22 -0.00550 -0.00001 -0.00036 -0.00015 -0.00051 -0.00601 D23 -3.09886 -0.00001 -0.00069 -0.00026 -0.00095 -3.09981 D24 0.00378 0.00000 0.00013 0.00001 0.00015 0.00393 D25 3.13959 0.00000 0.00005 0.00004 0.00010 3.13969 D26 -3.13670 0.00000 0.00004 0.00006 0.00011 -3.13659 D27 -0.00088 0.00000 -0.00003 0.00009 0.00006 -0.00083 D28 -0.00119 -0.00001 -0.00027 -0.00011 -0.00038 -0.00158 D29 3.13753 -0.00001 -0.00014 -0.00009 -0.00023 3.13730 D30 -3.13714 -0.00001 -0.00020 -0.00013 -0.00033 -3.13747 D31 0.00158 -0.00001 -0.00006 -0.00012 -0.00018 0.00140 D32 -0.00483 0.00000 0.00010 0.00007 0.00017 -0.00466 D33 3.13282 0.00000 -0.00024 0.00007 -0.00017 3.13266 D34 3.13979 0.00000 -0.00005 0.00006 0.00001 3.13980 D35 -0.00575 0.00000 -0.00038 0.00005 -0.00033 -0.00608 D36 3.13667 0.00000 0.00014 0.00005 0.00019 3.13686 D37 -0.00788 0.00000 0.00028 0.00007 0.00035 -0.00753 D38 0.00817 0.00000 0.00023 0.00006 0.00028 0.00846 D39 3.10183 0.00000 0.00056 0.00016 0.00072 3.10255 D40 -3.12942 0.00001 0.00057 0.00006 0.00063 -3.12879 D41 -0.03576 0.00001 0.00090 0.00017 0.00106 -0.03469 D42 -0.36467 0.00001 0.00073 0.00053 0.00126 -0.36341 D43 -2.59988 0.00000 0.00091 0.00051 0.00142 -2.59846 D44 1.64131 0.00001 0.00075 0.00062 0.00137 1.64268 D45 2.82603 0.00001 0.00039 0.00041 0.00081 2.82684 D46 0.59082 0.00000 0.00057 0.00039 0.00097 0.59179 D47 -1.45117 0.00001 0.00041 0.00050 0.00092 -1.45026 D48 0.88760 0.00001 0.00023 -0.00054 -0.00031 0.88730 D49 -1.15063 -0.00001 0.00042 -0.00075 -0.00033 -1.15096 D50 3.07191 -0.00001 0.00034 -0.00052 -0.00018 3.07174 D51 -3.13506 0.00001 0.00000 -0.00055 -0.00055 -3.13561 D52 1.10989 -0.00001 0.00019 -0.00076 -0.00057 1.10932 D53 -0.95075 -0.00001 0.00011 -0.00052 -0.00042 -0.95117 D54 -1.12818 0.00001 0.00017 -0.00062 -0.00046 -1.12864 D55 3.11677 -0.00001 0.00035 -0.00083 -0.00048 3.11629 D56 1.05613 -0.00001 0.00028 -0.00060 -0.00033 1.05580 D57 -3.13352 0.00000 0.00020 -0.00004 0.00016 -3.13336 D58 -1.02747 0.00001 0.00018 0.00017 0.00035 -1.02712 D59 0.99715 0.00001 0.00023 0.00017 0.00040 0.99755 D60 0.91232 0.00000 0.00044 -0.00009 0.00034 0.91266 D61 3.01837 0.00001 0.00042 0.00011 0.00053 3.01891 D62 -1.24020 0.00001 0.00047 0.00012 0.00059 -1.23961 D63 -1.08822 -0.00001 0.00034 -0.00009 0.00025 -1.08797 D64 1.01783 0.00000 0.00032 0.00012 0.00044 1.01827 D65 3.04245 0.00001 0.00037 0.00013 0.00050 3.04294 D66 -1.13251 -0.00002 -0.00075 0.00039 -0.00036 -1.13287 D67 3.03087 -0.00002 -0.00058 0.00026 -0.00031 3.03056 D68 0.98236 -0.00001 -0.00090 0.00041 -0.00049 0.98187 D69 0.91801 0.00000 -0.00062 0.00040 -0.00022 0.91778 D70 -1.20180 0.00000 -0.00045 0.00028 -0.00018 -1.20197 D71 3.03288 0.00001 -0.00078 0.00042 -0.00036 3.03252 D72 3.02432 -0.00002 -0.00087 0.00042 -0.00045 3.02387 D73 0.90452 -0.00001 -0.00070 0.00029 -0.00041 0.90411 D74 -1.14400 -0.00001 -0.00102 0.00044 -0.00059 -1.14458 D75 1.04636 -0.00001 -0.00037 0.00054 0.00017 1.04654 D76 -3.07435 0.00001 -0.00063 0.00050 -0.00013 -3.07448 D77 -0.97095 0.00000 -0.00064 0.00083 0.00019 -0.97076 D78 -3.10212 0.00001 -0.00033 0.00072 0.00038 -3.10173 D79 -0.93965 0.00002 -0.00059 0.00067 0.00008 -0.93956 D80 1.16376 0.00001 -0.00060 0.00100 0.00040 1.16416 D81 -1.01025 -0.00001 -0.00067 0.00085 0.00018 -1.01007 D82 1.15222 0.00001 -0.00093 0.00080 -0.00012 1.15209 D83 -3.02756 0.00000 -0.00093 0.00113 0.00020 -3.02737 D84 -1.05119 -0.00001 0.00034 -0.00019 0.00015 -1.05104 D85 1.09631 0.00000 0.00030 -0.00002 0.00028 1.09660 D86 3.12125 0.00000 0.00043 -0.00027 0.00017 3.12142 D87 2.92089 -0.00001 0.00062 -0.00019 0.00043 2.92131 D88 -1.21479 0.00000 0.00058 -0.00002 0.00056 -1.21423 D89 0.81014 0.00000 0.00071 -0.00026 0.00045 0.81059 D90 0.96952 0.00000 0.00057 -0.00025 0.00032 0.96984 D91 3.11703 0.00001 0.00053 -0.00008 0.00046 3.11748 D92 -1.14122 0.00001 0.00066 -0.00032 0.00034 -1.14088 D93 -2.79997 0.00001 -0.00142 -0.00003 -0.00145 -2.80143 D94 -0.71883 0.00000 -0.00168 -0.00023 -0.00190 -0.72074 D95 1.36324 0.00000 -0.00148 -0.00011 -0.00159 1.36165 D96 -0.56737 0.00002 -0.00148 -0.00021 -0.00168 -0.56906 D97 1.51377 0.00001 -0.00173 -0.00041 -0.00214 1.51163 D98 -2.68735 0.00001 -0.00153 -0.00029 -0.00182 -2.68917 D99 1.37983 0.00000 -0.00140 -0.00039 -0.00179 1.37805 D100 -2.82221 -0.00001 -0.00165 -0.00059 -0.00224 -2.82445 D101 -0.74014 0.00000 -0.00146 -0.00047 -0.00192 -0.74206 D102 0.95551 0.00000 0.00016 -0.00032 -0.00016 0.95535 D103 3.10118 0.00001 0.00007 -0.00021 -0.00014 3.10104 D104 -1.14386 0.00001 0.00015 -0.00023 -0.00008 -1.14394 D105 -1.22623 -0.00001 0.00008 -0.00030 -0.00023 -1.22645 D106 0.91944 0.00000 -0.00001 -0.00019 -0.00020 0.91924 D107 2.95759 0.00000 0.00007 -0.00021 -0.00014 2.95745 D108 2.88520 0.00000 -0.00010 -0.00012 -0.00022 2.88498 D109 -1.25232 0.00000 -0.00018 -0.00001 -0.00020 -1.25252 D110 0.78583 0.00000 -0.00011 -0.00003 -0.00014 0.78569 D111 0.95542 0.00001 0.00211 0.00138 0.00349 0.95891 D112 3.03230 -0.00001 0.00192 0.00119 0.00312 3.03541 D113 -1.15770 0.00001 0.00183 0.00143 0.00326 -1.15444 D114 3.08509 0.00002 0.00197 0.00155 0.00352 3.08861 D115 -1.12122 0.00000 0.00178 0.00137 0.00314 -1.11807 D116 0.97197 0.00001 0.00169 0.00160 0.00329 0.97526 D117 -0.96652 0.00001 0.00210 0.00146 0.00356 -0.96296 D118 1.11036 -0.00001 0.00191 0.00128 0.00319 1.11355 D119 -3.07964 0.00001 0.00182 0.00151 0.00333 -3.07631 D120 -0.73545 0.00001 0.00039 0.00063 0.00102 -0.73443 D121 1.29064 0.00000 0.00034 0.00069 0.00102 1.29166 D122 -2.89800 -0.00001 0.00017 0.00056 0.00074 -2.89726 D123 -2.75617 0.00001 0.00069 0.00041 0.00110 -2.75507 D124 -0.73008 0.00001 0.00063 0.00047 0.00111 -0.72897 D125 1.36447 0.00000 0.00047 0.00035 0.00082 1.36529 D126 1.34593 0.00001 0.00057 0.00042 0.00099 1.34692 D127 -2.91116 0.00001 0.00052 0.00047 0.00100 -2.91017 D128 -0.81661 0.00000 0.00036 0.00035 0.00071 -0.81591 D129 -0.92073 0.00000 -0.00060 0.00055 -0.00004 -0.92077 D130 -3.04802 0.00000 -0.00075 0.00050 -0.00025 -3.04827 D131 1.22074 -0.00001 -0.00055 0.00038 -0.00018 1.22056 D132 -3.07577 0.00001 -0.00066 0.00052 -0.00014 -3.07591 D133 1.08012 0.00001 -0.00082 0.00047 -0.00035 1.07977 D134 -0.93430 0.00000 -0.00062 0.00034 -0.00028 -0.93458 D135 1.17857 0.00000 -0.00063 0.00050 -0.00012 1.17845 D136 -0.94873 0.00000 -0.00078 0.00045 -0.00033 -0.94906 D137 -2.96316 0.00000 -0.00058 0.00032 -0.00026 -2.96341 D138 0.40308 0.00002 -0.00128 -0.00074 -0.00201 0.40107 D139 2.53736 -0.00001 -0.00187 -0.00088 -0.00275 2.53461 D140 -1.69023 0.00001 -0.00196 -0.00062 -0.00257 -1.69280 D141 -1.60584 0.00001 -0.00123 -0.00075 -0.00198 -1.60781 D142 0.52845 -0.00002 -0.00182 -0.00089 -0.00272 0.52573 D143 2.58404 -0.00001 -0.00191 -0.00063 -0.00254 2.58150 D144 2.53140 0.00000 -0.00119 -0.00083 -0.00201 2.52939 D145 -1.61750 -0.00002 -0.00179 -0.00097 -0.00275 -1.62025 D146 0.43809 -0.00001 -0.00187 -0.00071 -0.00257 0.43552 D147 -3.09383 -0.00006 -0.00706 -0.00643 -0.01350 -3.10732 D148 1.13000 -0.00004 -0.00723 -0.00656 -0.01379 1.11622 D149 -1.01493 -0.00005 -0.00721 -0.00662 -0.01383 -1.02876 D150 0.10022 -0.00002 0.00166 0.00058 0.00224 0.10246 D151 -1.98368 0.00001 0.00218 0.00080 0.00298 -1.98070 D152 2.21679 0.00001 0.00179 0.00097 0.00276 2.21954 D153 -2.02691 0.00000 0.00205 0.00086 0.00291 -2.02401 D154 2.17237 0.00004 0.00257 0.00108 0.00365 2.17602 D155 0.08965 0.00004 0.00218 0.00124 0.00342 0.09308 D156 2.16036 0.00000 0.00245 0.00073 0.00318 2.16355 D157 0.07646 0.00003 0.00297 0.00095 0.00392 0.08038 D158 -2.00626 0.00004 0.00258 0.00112 0.00370 -2.00256 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.016880 0.001800 NO RMS Displacement 0.001954 0.001200 NO Predicted change in Energy=-1.641258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034045 0.017888 -0.025884 2 6 0 0.037119 -0.014929 1.492294 3 6 0 1.266615 -0.059471 2.165762 4 6 0 1.355455 -0.071562 3.551424 5 6 0 0.175760 -0.042885 4.298586 6 6 0 -1.057423 -0.001142 3.648242 7 6 0 -1.151235 0.018707 2.247674 8 6 0 -2.522139 0.013020 1.562481 9 6 0 -2.431374 0.482556 0.084855 10 6 0 -1.332773 -0.308502 -0.634777 11 1 0 -1.324553 -0.076001 -1.706490 12 1 0 -1.540968 -1.384888 -0.545367 13 1 0 -2.133294 1.542442 0.073558 14 6 0 -3.817159 0.352722 -0.553049 15 6 0 -4.893724 1.208289 0.163888 16 6 0 -4.994234 0.740113 1.624262 17 6 0 -3.625146 0.775607 2.335987 18 1 0 -3.752924 0.341386 3.334056 19 1 0 -3.304090 1.812689 2.496187 20 1 0 -5.718360 1.349510 2.179618 21 1 0 -5.376061 -0.291862 1.640521 22 6 0 -4.616842 2.726641 0.105202 23 1 0 -4.486026 3.087037 -0.920023 24 1 0 -5.465361 3.268528 0.532517 25 1 0 -3.719998 3.005121 0.665712 26 6 0 -6.113266 0.878149 -0.721832 27 6 0 -5.555033 0.912230 -2.174679 28 6 0 -4.020690 0.664318 -2.051536 29 1 0 -3.455668 1.555440 -2.349478 30 1 0 -3.678722 -0.154577 -2.692322 31 1 0 -6.043941 0.164793 -2.809955 32 1 0 -5.769584 1.894250 -2.609630 33 1 0 -6.437931 -0.148112 -0.480996 34 8 0 -7.187440 1.781043 -0.483119 35 1 0 -7.931578 1.507583 -1.040591 36 1 0 -4.124014 -0.698484 -0.412321 37 1 0 -2.848214 -1.041592 1.520018 38 1 0 -1.960952 0.012002 4.253151 39 8 0 0.287985 -0.060732 5.664547 40 1 0 -0.601615 -0.032879 6.049655 41 1 0 2.312249 -0.107897 4.062562 42 1 0 2.183067 -0.086475 1.579257 43 1 0 0.339876 1.020000 -0.364899 44 1 0 0.797329 -0.670856 -0.410739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518536 0.000000 3 C 2.515656 1.402570 0.000000 4 C 3.814611 2.445656 1.388560 0.000000 5 C 4.327218 2.809853 2.395658 1.396694 0.000000 6 C 3.832867 2.417917 2.757227 2.415846 1.394787 7 C 2.563972 1.408515 2.420500 2.826908 2.443552 8 C 3.009485 2.560373 3.837168 4.358759 3.842923 9 C 2.511269 2.884759 4.277744 5.163742 4.982847 10 C 1.531493 2.547002 3.829080 4.980662 5.165684 11 H 2.163109 3.477082 4.659266 5.901536 6.189747 12 H 2.172167 2.918769 4.121829 5.186308 5.311498 13 H 2.651700 3.024716 4.301491 5.183815 5.069108 14 C 3.901511 4.378819 5.779844 6.616846 6.295893 15 C 5.073063 5.251108 6.600340 7.222580 6.660393 16 C 5.341178 5.089403 6.334887 6.685157 5.873154 17 C 4.420662 3.840436 4.965447 5.196285 4.355297 18 H 5.072965 4.228885 5.169271 5.129650 4.063562 19 H 4.552505 3.938486 4.950304 5.135688 4.336030 20 H 6.302985 5.954800 7.125678 7.344396 6.416341 21 H 5.669400 5.422285 6.667460 7.000956 6.160358 22 C 5.383797 5.576700 6.828132 7.441419 6.944334 23 H 5.536263 5.991687 7.246755 8.005841 7.665673 24 H 6.412639 6.479163 7.685217 8.172731 7.547912 25 H 4.847134 4.890795 6.042201 6.599511 6.137186 26 C 6.246105 6.597513 7.979973 8.657047 8.099675 27 C 6.054334 6.751184 8.143618 9.028342 8.698126 28 C 4.578429 5.430094 6.801843 7.799847 7.644238 29 H 4.465563 5.424466 6.730178 7.785544 7.742007 30 H 4.574306 5.598034 6.932992 8.020860 7.983878 31 H 6.686893 7.451237 8.846032 9.760843 9.447706 32 H 6.624092 7.361287 8.725222 9.622328 9.317889 33 H 6.490081 6.770368 8.146975 8.775143 8.160660 34 O 7.447659 7.702080 9.048487 9.627603 8.967058 35 H 8.167005 8.499040 9.866261 10.479947 9.830549 36 H 4.236978 4.627077 6.009471 6.791826 6.411748 37 H 3.437983 3.062671 4.279411 4.768480 4.226378 38 H 4.721249 3.408129 3.844410 3.390864 2.137900 39 O 5.696637 4.180039 3.633072 2.367467 1.370680 40 H 6.108912 4.601938 4.309943 3.173763 1.915895 41 H 4.682032 3.433822 2.166459 1.085374 2.150470 42 H 2.684336 2.148900 1.088394 2.138833 3.380226 43 H 1.101224 2.147535 2.903162 4.190525 4.785891 44 H 1.097763 2.151672 2.689308 4.045911 4.791496 6 7 8 9 10 6 C 0.000000 7 C 1.403847 0.000000 8 C 2.548724 1.532612 0.000000 9 C 3.849602 2.555719 1.553088 0.000000 10 C 4.302853 2.906638 2.519109 1.533156 0.000000 11 H 5.361914 3.959094 3.482572 2.178521 1.096674 12 H 4.442401 3.150087 2.712908 2.162718 1.099976 13 H 4.039619 2.830722 2.169613 1.101062 2.137420 14 C 5.039069 3.881078 2.503586 1.531071 2.572173 15 C 5.321715 4.445615 3.001524 2.568287 3.952074 16 C 4.488256 3.959510 2.577545 3.000727 4.428222 17 C 2.986395 2.588616 1.548055 2.564872 3.905856 18 H 2.735281 2.837804 2.182002 3.510517 4.693732 19 H 3.108815 2.813346 2.173031 2.888843 4.264796 20 H 5.070054 4.757552 3.518933 3.992984 5.468382 21 H 4.771383 4.279514 2.871222 3.419211 4.639551 22 C 5.715190 4.892190 3.724940 3.132507 4.532634 23 H 6.493167 5.528995 4.412398 3.466222 4.642635 24 H 6.310975 5.666991 4.507961 4.143322 5.588918 25 H 5.002241 4.244976 3.345404 2.891589 4.286050 26 C 6.740345 5.846226 4.343124 3.789929 4.926341 27 C 7.414119 6.304683 4.896263 3.879092 4.657142 28 C 6.458426 5.209011 3.966228 2.668919 3.190374 29 H 6.644334 5.367101 4.307431 2.850655 3.304719 30 H 6.862763 5.551737 4.412383 3.110390 3.124206 31 H 8.160956 7.038432 5.616433 4.640208 5.210615 32 H 8.059649 6.959900 5.611723 4.516279 5.332678 33 H 6.783957 5.951691 4.419863 4.095171 5.109991 34 O 7.604041 6.855570 5.392163 4.962744 6.218226 35 H 8.456678 7.681308 6.186415 5.706973 6.856171 36 H 5.135995 4.053068 2.640471 2.122986 2.827119 37 H 2.969647 2.129191 1.104688 2.134591 2.734433 38 H 1.087406 2.162782 2.748570 4.221068 4.938540 39 O 2.424697 3.708461 4.972844 6.230814 6.509203 40 H 2.444494 3.841848 4.881111 6.260394 6.729947 41 H 3.396726 3.912233 5.443926 6.218742 5.949069 42 H 3.845615 3.402265 4.706287 4.883656 4.160813 43 H 4.370409 3.170416 3.594430 2.858488 2.153023 44 H 4.512643 3.367426 3.921754 3.464173 2.172286 11 12 13 14 15 11 H 0.000000 12 H 1.763017 0.000000 13 H 2.538107 3.050111 0.000000 14 C 2.779805 2.863634 2.154871 0.000000 15 C 4.229266 4.297509 2.782048 1.550801 0.000000 16 C 5.022600 4.598692 3.351625 2.505246 1.536875 17 C 4.728592 4.160978 2.816424 2.926129 2.552355 18 H 5.610552 4.787765 3.833612 3.887652 3.478924 19 H 5.014800 4.752279 2.704243 3.419442 2.886495 20 H 6.036510 5.687977 4.162380 3.474999 2.182462 21 H 5.259638 4.547609 4.041730 2.767203 2.159525 22 C 4.687877 5.175801 2.751606 2.590034 1.544506 23 H 4.540732 5.367667 2.984682 2.838755 2.206983 24 H 5.774540 6.181988 3.780567 3.520930 2.169618 25 H 4.567145 5.048472 2.237791 2.920623 2.204102 26 C 4.981137 5.104742 4.112676 2.361497 1.542975 27 C 4.369527 4.903482 4.142467 2.441913 2.448239 28 C 2.817141 3.552015 2.974792 1.544014 2.442579 29 H 2.759834 3.945431 2.760425 2.191886 2.916424 30 H 2.553458 3.270027 3.594205 2.202954 3.389922 31 H 4.852652 5.273199 5.050318 3.176082 3.354940 32 H 4.945286 5.735427 4.532755 3.227661 2.988323 33 H 5.258675 5.051139 4.657832 2.669170 2.154129 34 O 6.270462 6.473766 5.090306 3.661118 2.451082 35 H 6.826707 7.032178 5.904459 4.301144 3.281600 36 H 3.146322 2.676001 3.036576 1.104083 2.135475 37 H 3.696521 2.468311 3.046406 2.679660 3.329440 38 H 5.994170 5.015323 4.454318 5.163444 5.172459 39 O 7.545376 6.607684 6.300152 7.462014 7.662752 40 H 7.789883 6.797398 6.367214 7.354190 7.389516 41 H 6.819773 6.140928 6.196662 7.686721 8.298075 42 H 4.806208 4.479770 4.852986 6.382972 7.332165 43 H 2.402376 3.058371 2.565494 4.214451 5.263614 44 H 2.556405 2.448592 3.704292 4.728791 6.020753 16 17 18 19 20 16 C 0.000000 17 C 1.543443 0.000000 18 H 2.150170 1.095909 0.000000 19 H 2.183406 1.097397 1.751630 0.000000 20 H 1.097335 2.176088 2.492384 2.478598 0.000000 21 H 1.100467 2.165378 2.429740 3.074794 1.761220 22 C 2.529083 3.125123 4.106251 2.876706 2.722689 23 H 3.498530 4.084779 5.115977 3.832940 3.761040 24 H 2.794057 3.585185 4.398775 3.262907 2.541571 25 H 2.769975 2.787391 3.770494 2.223851 3.004398 26 C 2.602967 3.943540 4.723299 4.372697 2.965897 27 C 3.843965 4.908079 5.824055 5.262562 4.379246 28 C 3.803291 4.406722 5.401905 4.744898 4.610232 29 H 4.338497 4.752941 5.819351 4.854856 5.067040 30 H 4.600428 5.113903 6.047208 5.561575 5.491649 31 H 4.592946 5.718774 6.559635 6.194956 5.138618 32 H 4.456348 5.505370 6.465733 5.670510 4.820400 33 H 2.702834 4.086613 4.690787 4.746505 3.136801 34 O 3.214769 4.652763 5.332855 4.894658 3.071578 35 H 4.039608 5.521088 6.161063 5.832283 3.910635 36 H 2.640930 3.158324 3.905685 3.929082 3.668020 37 H 2.791190 2.138140 2.453948 3.050844 3.793439 38 H 4.079462 2.651066 2.040684 2.851914 4.495173 39 O 6.698290 5.204937 4.682075 5.143074 7.085879 40 H 6.283051 4.856616 4.176757 4.830800 6.562717 41 H 7.749137 6.246143 6.125267 6.138848 8.376168 42 H 7.224882 5.920402 6.204705 5.878476 8.053262 43 H 5.699810 4.803739 5.558218 4.700283 6.579161 44 H 6.298751 5.403244 5.979375 5.607126 7.296988 21 22 23 24 25 21 H 0.000000 22 C 3.470587 0.000000 23 H 4.331917 1.094570 0.000000 24 H 3.729883 1.093721 1.761223 0.000000 25 H 3.816136 1.093642 1.762970 1.770145 0.000000 26 C 2.737354 2.517973 2.750704 2.776163 3.489558 27 C 4.004700 3.061069 2.728869 3.590138 3.976854 28 C 4.047542 3.043040 2.714116 3.942881 3.599058 29 H 4.797971 2.957278 2.334689 3.908892 3.356013 30 H 4.655464 4.124030 3.781646 5.030836 4.611051 31 H 4.523420 4.134950 3.812932 4.597830 5.054546 32 H 4.795595 3.064637 2.434139 3.443004 4.020286 33 H 2.376776 3.453143 3.803797 3.694121 4.317983 34 O 3.476763 2.801473 3.032185 2.491924 3.852445 35 H 4.117891 3.713006 3.792234 3.414355 4.784505 36 H 2.438672 3.498884 3.836533 4.292915 3.878412 37 H 2.639437 4.396514 5.067723 5.138264 4.226788 38 H 4.310584 5.623922 6.526375 6.060442 4.992266 39 O 6.951806 7.920422 8.721020 8.397779 7.102938 40 H 6.504065 7.685930 8.567318 8.061893 6.923915 41 H 8.062892 8.468034 9.013895 9.184372 7.590618 42 H 7.562165 7.505013 7.797075 8.417253 6.725973 43 H 6.197953 5.263332 5.279217 6.289834 4.635239 44 H 6.516291 6.412677 6.503459 7.458536 5.922652 26 27 28 29 30 26 C 0.000000 27 C 1.556776 0.000000 28 C 2.488515 1.559113 0.000000 29 H 3.189166 2.202636 1.096411 0.000000 30 H 3.297933 2.219589 1.094595 1.758252 0.000000 31 H 2.207700 1.096024 2.217716 2.974070 2.389581 32 H 2.171257 1.095252 2.209713 2.353015 2.928521 33 H 1.103006 2.184582 2.994944 3.909886 3.535993 34 O 1.423394 2.506185 3.706118 4.178554 4.575840 35 H 1.950398 2.699734 4.126517 4.663608 4.855695 36 H 2.557086 2.783545 2.134229 3.046217 2.385902 37 H 4.401348 4.979466 4.128054 4.699636 4.384103 38 H 6.537765 7.419220 6.664617 6.943421 7.156681 39 O 9.090838 9.825527 8.867261 8.991749 9.250991 40 H 8.778456 9.647240 8.820740 9.011871 9.268525 41 H 9.739199 10.091480 8.836551 8.783497 9.028974 42 H 8.663408 8.658385 7.227236 7.065846 7.253385 43 H 6.464562 6.167404 4.688901 4.316411 4.790162 44 H 7.088901 6.780129 5.261959 5.177170 5.050465 31 32 33 34 35 31 H 0.000000 32 H 1.762505 0.000000 33 H 2.382685 3.024734 0.000000 34 O 3.055163 2.558355 2.069640 0.000000 35 H 2.914945 2.699187 2.299012 0.969173 0.000000 36 H 3.190613 3.776021 2.379461 3.941782 4.445109 37 H 5.515134 5.848724 4.205762 5.550560 6.236634 38 H 8.159755 8.071326 6.517754 7.271722 8.118426 39 O 10.581177 10.439257 9.111161 9.852305 10.722858 40 H 10.399551 10.266691 8.759295 9.452013 10.313727 41 H 10.822742 10.669712 9.859573 10.699318 11.558024 42 H 9.328020 9.204059 8.863974 9.774836 10.569326 43 H 6.889324 6.567239 6.878708 7.566614 8.313317 44 H 7.297775 7.385069 7.254460 8.353059 9.018654 36 37 38 39 40 36 H 0.000000 37 H 2.340796 0.000000 38 H 5.191364 3.060606 0.000000 39 O 7.536630 5.289134 2.656133 0.000000 40 H 7.389686 5.155804 2.253272 0.969778 0.000000 41 H 7.861225 5.828095 4.279129 2.581904 3.527714 42 H 6.642305 5.121478 4.932778 4.503509 5.267046 43 H 4.783488 4.238749 5.257020 6.125757 6.568216 44 H 4.921422 4.141890 5.461344 6.127053 6.640839 41 42 43 44 41 H 0.000000 42 H 2.486755 0.000000 43 H 4.976426 2.898514 0.000000 44 H 4.756293 2.494364 1.752244 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.580276 2.445747 0.202003 2 6 0 2.469241 1.218662 0.102234 3 6 0 3.845776 1.359776 0.331232 4 6 0 4.722457 0.284246 0.278640 5 6 0 4.212494 -0.981778 -0.017796 6 6 0 2.846932 -1.143239 -0.251458 7 6 0 1.956290 -0.059728 -0.191904 8 6 0 0.469261 -0.260631 -0.503807 9 6 0 -0.397997 0.907347 0.040044 10 6 0 0.196916 2.242404 -0.422847 11 1 0 -0.459011 3.076949 -0.147187 12 1 0 0.271640 2.246880 -1.520273 13 1 0 -0.353014 0.892070 1.140080 14 6 0 -1.847691 0.681945 -0.397860 15 6 0 -2.437932 -0.650253 0.133033 16 6 0 -1.588673 -1.809840 -0.411119 17 6 0 -0.092916 -1.636850 -0.072006 18 1 0 0.460501 -2.441639 -0.569059 19 1 0 0.073831 -1.774795 1.003841 20 1 0 -1.949200 -2.771447 -0.024497 21 1 0 -1.702281 -1.849966 -1.504970 22 6 0 -2.517578 -0.720712 1.673874 23 1 0 -3.071406 0.121045 2.101429 24 1 0 -3.039519 -1.635001 1.970315 25 1 0 -1.527747 -0.729708 2.138853 26 6 0 -3.864084 -0.546241 -0.446661 27 6 0 -4.268868 0.938317 -0.210470 28 6 0 -2.933500 1.732161 -0.078415 29 1 0 -2.812923 2.127999 0.936913 30 1 0 -2.889848 2.589083 -0.758060 31 1 0 -4.895464 1.317873 -1.025689 32 1 0 -4.863816 0.997626 0.707188 33 1 0 -3.802934 -0.738372 -1.531082 34 8 0 -4.738153 -1.496664 0.152297 35 1 0 -5.605628 -1.406475 -0.270373 36 1 0 -1.826084 0.585550 -1.497515 37 1 0 0.369898 -0.218080 -1.603194 38 1 0 2.476842 -2.137870 -0.488516 39 8 0 5.097355 -2.027307 -0.069312 40 1 0 4.608252 -2.838101 -0.278747 41 1 0 5.786454 0.404896 0.455814 42 1 0 4.239249 2.349073 0.557219 43 1 0 1.451414 2.711610 1.262854 44 1 0 2.084762 3.304567 -0.259523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051888 0.1861346 0.1591490 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1618.6906449788 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.60D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000013 -0.000016 Ang= 0.01 deg. 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(RB3LYP) = -850.816097471 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000063890 -0.000004218 0.000065010 2 6 0.000118725 0.000008358 -0.000213162 3 6 -0.000045484 0.000011992 -0.000055493 4 6 0.000128945 -0.000012005 0.000111147 5 6 0.000005432 0.000006098 -0.000042744 6 6 -0.000110102 0.000000802 0.000101839 7 6 -0.000174039 -0.000007349 0.000026664 8 6 0.000080195 -0.000047629 0.000043430 9 6 -0.000004662 -0.000039365 -0.000107775 10 6 0.000007270 0.000046969 0.000063271 11 1 -0.000016385 0.000000769 -0.000012891 12 1 -0.000013708 -0.000025952 -0.000005153 13 1 0.000009985 0.000023100 0.000001386 14 6 0.000150733 0.000071812 -0.000085157 15 6 -0.000017297 -0.000023243 0.000019678 16 6 -0.000007729 -0.000004481 -0.000023435 17 6 -0.000049439 0.000026025 0.000025566 18 1 0.000008507 -0.000001592 -0.000008365 19 1 0.000004104 0.000019145 -0.000015868 20 1 -0.000004604 0.000013595 -0.000026038 21 1 -0.000001686 -0.000011599 -0.000000861 22 6 0.000036964 0.000157377 0.000046312 23 1 -0.000023943 -0.000011972 -0.000013802 24 1 -0.000011048 0.000001777 -0.000022809 25 1 -0.000002227 -0.000039387 -0.000002244 26 6 0.000007832 -0.000050569 0.000108909 27 6 0.000046496 0.000073767 -0.000110249 28 6 -0.000049247 -0.000119111 0.000123620 29 1 0.000015774 0.000020852 0.000024851 30 1 0.000002435 0.000004247 -0.000036060 31 1 -0.000001922 -0.000043248 0.000036006 32 1 0.000006149 0.000006153 -0.000028196 33 1 -0.000031532 0.000010833 -0.000005378 34 8 0.000045388 -0.000004097 0.000078025 35 1 -0.000083288 0.000001911 -0.000080157 36 1 -0.000023030 -0.000052261 -0.000016444 37 1 -0.000016283 0.000000959 0.000020466 38 1 0.000024937 0.000005832 -0.000004526 39 8 -0.000015937 0.000000375 0.000025597 40 1 0.000012689 0.000003154 0.000027062 41 1 -0.000013373 0.000009423 0.000021409 42 1 0.000018311 -0.000003369 -0.000026290 43 1 0.000027255 0.000001150 -0.000009199 44 1 0.000022727 -0.000025028 -0.000017954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213162 RMS 0.000052942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182217 RMS 0.000025290 Search for a local minimum. Step number 9 out of a maximum of 264 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= -2.42D-06 DEPred=-1.64D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 1.4270D+00 8.9157D-02 Trust test= 1.48D+00 RLast= 2.97D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00244 0.00263 0.00490 0.00535 Eigenvalues --- 0.00615 0.00903 0.01170 0.01362 0.01629 Eigenvalues --- 0.01672 0.02000 0.02213 0.02313 0.02543 Eigenvalues --- 0.02733 0.02792 0.02827 0.02843 0.02862 Eigenvalues --- 0.02879 0.03073 0.03359 0.03494 0.03676 Eigenvalues --- 0.03920 0.04091 0.04414 0.04464 0.04503 Eigenvalues --- 0.04688 0.04868 0.05003 0.05055 0.05185 Eigenvalues --- 0.05198 0.05302 0.05388 0.05543 0.05558 Eigenvalues --- 0.05623 0.05677 0.05865 0.05926 0.06284 Eigenvalues --- 0.06909 0.07150 0.07243 0.07400 0.07906 Eigenvalues --- 0.08035 0.08222 0.08351 0.08604 0.09511 Eigenvalues --- 0.09975 0.11135 0.11602 0.11902 0.13523 Eigenvalues --- 0.13968 0.15455 0.15874 0.15991 0.16000 Eigenvalues --- 0.16008 0.16028 0.16089 0.16267 0.16773 Eigenvalues --- 0.16912 0.18539 0.18777 0.19574 0.21125 Eigenvalues --- 0.22159 0.22508 0.23382 0.24743 0.24853 Eigenvalues --- 0.24913 0.26266 0.26797 0.27134 0.27704 Eigenvalues --- 0.27934 0.28177 0.28364 0.28731 0.28825 Eigenvalues --- 0.29054 0.29757 0.30200 0.30646 0.31734 Eigenvalues --- 0.31825 0.31903 0.31962 0.31975 0.31988 Eigenvalues --- 0.31990 0.32006 0.32013 0.32021 0.32053 Eigenvalues --- 0.32088 0.32122 0.32200 0.32206 0.32315 Eigenvalues --- 0.32635 0.32997 0.33173 0.33278 0.33858 Eigenvalues --- 0.37211 0.44460 0.48992 0.50216 0.52807 Eigenvalues --- 0.53167 0.53811 0.55983 0.56885 0.59295 Eigenvalues --- 0.62496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.21395228D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44584 -0.40549 -0.23942 0.15695 0.04212 Iteration 1 RMS(Cart)= 0.00110512 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86962 -0.00005 0.00004 -0.00014 -0.00010 2.86952 R2 2.89410 -0.00002 0.00006 -0.00009 -0.00004 2.89407 R3 2.08101 0.00001 -0.00005 0.00006 0.00001 2.08102 R4 2.07447 0.00004 0.00002 0.00003 0.00006 2.07453 R5 2.65047 0.00003 -0.00001 0.00000 -0.00001 2.65046 R6 2.66171 0.00018 0.00028 0.00010 0.00038 2.66209 R7 2.62400 0.00013 0.00035 -0.00006 0.00029 2.62429 R8 2.05677 0.00003 0.00001 0.00004 0.00005 2.05682 R9 2.63937 0.00006 -0.00001 0.00002 0.00002 2.63938 R10 2.05106 0.00000 -0.00002 -0.00001 -0.00004 2.05102 R11 2.63576 0.00008 0.00036 -0.00011 0.00025 2.63601 R12 2.59021 0.00005 -0.00010 0.00010 0.00000 2.59021 R13 2.65289 0.00010 -0.00001 0.00008 0.00006 2.65295 R14 2.05490 -0.00002 -0.00004 -0.00003 -0.00007 2.05483 R15 2.89622 -0.00003 0.00008 -0.00009 -0.00001 2.89620 R16 2.93491 0.00007 -0.00005 0.00016 0.00011 2.93502 R17 2.92540 0.00005 -0.00004 0.00016 0.00012 2.92552 R18 2.08756 0.00000 -0.00003 0.00003 -0.00001 2.08755 R19 2.89725 -0.00005 0.00000 -0.00017 -0.00016 2.89708 R20 2.08071 0.00003 0.00004 -0.00001 0.00003 2.08074 R21 2.89330 -0.00005 -0.00006 -0.00002 -0.00007 2.89323 R22 2.07241 0.00001 -0.00003 0.00003 0.00000 2.07242 R23 2.07865 0.00002 -0.00002 0.00005 0.00003 2.07869 R24 2.93059 0.00007 0.00010 0.00023 0.00033 2.93092 R25 2.91776 -0.00009 -0.00018 -0.00019 -0.00038 2.91739 R26 2.08642 0.00005 0.00005 0.00006 0.00011 2.08652 R27 2.90427 -0.00004 0.00003 -0.00013 -0.00010 2.90417 R28 2.91869 0.00010 -0.00010 0.00031 0.00021 2.91890 R29 2.91580 0.00002 0.00010 -0.00004 0.00005 2.91586 R30 2.91668 0.00001 0.00004 -0.00003 0.00001 2.91669 R31 2.07366 0.00000 -0.00005 0.00002 -0.00002 2.07364 R32 2.07958 0.00001 -0.00001 0.00001 0.00001 2.07959 R33 2.07097 -0.00001 -0.00003 -0.00002 -0.00005 2.07092 R34 2.07378 0.00001 0.00000 0.00002 0.00002 2.07380 R35 2.06844 0.00000 0.00002 -0.00003 -0.00002 2.06842 R36 2.06683 0.00000 0.00002 -0.00004 -0.00002 2.06681 R37 2.06668 -0.00001 0.00001 -0.00006 -0.00005 2.06663 R38 2.94188 0.00008 0.00027 0.00012 0.00039 2.94227 R39 2.08438 0.00000 -0.00006 0.00005 -0.00001 2.08437 R40 2.68983 0.00003 0.00011 -0.00003 0.00008 2.68991 R41 2.94630 -0.00001 -0.00005 0.00003 -0.00001 2.94628 R42 2.07118 0.00001 0.00002 -0.00002 0.00000 2.07119 R43 2.06973 0.00002 0.00002 0.00001 0.00003 2.06976 R44 2.07192 0.00002 0.00001 0.00002 0.00003 2.07195 R45 2.06848 0.00002 -0.00004 0.00004 0.00001 2.06849 R46 1.83147 0.00011 0.00015 0.00004 0.00018 1.83165 R47 1.83262 0.00000 -0.00001 0.00000 -0.00001 1.83261 A1 1.97653 0.00000 -0.00002 0.00006 0.00004 1.97656 A2 1.90380 0.00000 0.00012 -0.00002 0.00011 1.90391 A3 1.91297 0.00001 -0.00014 0.00007 -0.00007 1.91289 A4 1.89589 0.00000 0.00005 0.00007 0.00012 1.89601 A5 1.92564 0.00000 0.00000 -0.00008 -0.00008 1.92557 A6 1.84410 -0.00001 -0.00001 -0.00010 -0.00011 1.84398 A7 2.07432 0.00001 -0.00001 -0.00001 -0.00002 2.07430 A8 2.13406 0.00001 0.00011 0.00000 0.00011 2.13417 A9 2.07468 -0.00002 -0.00010 0.00001 -0.00009 2.07459 A10 2.13593 0.00002 0.00008 0.00005 0.00012 2.13605 A11 2.07163 -0.00003 0.00006 -0.00011 -0.00006 2.07158 A12 2.07563 0.00000 -0.00013 0.00006 -0.00007 2.07556 A13 2.07101 -0.00003 -0.00004 -0.00009 -0.00013 2.07089 A14 2.12544 0.00004 -0.00018 0.00024 0.00006 2.12551 A15 2.08672 -0.00001 0.00022 -0.00016 0.00006 2.08678 A16 2.09204 0.00005 0.00001 0.00012 0.00013 2.09217 A17 2.05295 -0.00005 0.00004 -0.00013 -0.00008 2.05286 A18 2.13820 0.00000 -0.00005 0.00000 -0.00005 2.13815 A19 2.12314 -0.00003 -0.00005 -0.00003 -0.00008 2.12306 A20 2.06646 0.00000 -0.00005 0.00000 -0.00005 2.06641 A21 2.09358 0.00003 0.00010 0.00003 0.00013 2.09370 A22 2.06954 0.00000 0.00010 -0.00006 0.00004 2.06958 A23 2.11159 -0.00004 -0.00006 -0.00006 -0.00012 2.11148 A24 2.10105 0.00004 -0.00002 0.00011 0.00009 2.10114 A25 1.95191 0.00000 -0.00008 0.00001 -0.00007 1.95184 A26 1.99557 0.00002 -0.00009 0.00016 0.00007 1.99564 A27 1.85955 0.00000 0.00011 0.00004 0.00015 1.85970 A28 1.94776 -0.00001 -0.00002 -0.00012 -0.00014 1.94762 A29 1.84346 0.00001 0.00015 -0.00003 0.00012 1.84358 A30 1.85373 -0.00001 -0.00003 -0.00007 -0.00010 1.85362 A31 1.90971 0.00002 0.00010 -0.00005 0.00004 1.90975 A32 1.89294 -0.00001 0.00003 -0.00014 -0.00011 1.89283 A33 1.89427 0.00000 0.00003 0.00010 0.00013 1.89440 A34 1.87325 0.00000 -0.00002 -0.00003 -0.00004 1.87321 A35 1.99243 -0.00002 -0.00005 0.00001 -0.00004 1.99239 A36 1.89904 0.00001 -0.00009 0.00010 0.00001 1.89905 A37 1.92083 0.00002 0.00001 0.00006 0.00007 1.92091 A38 1.91416 0.00000 0.00003 0.00003 0.00006 1.91422 A39 1.92320 0.00000 -0.00002 0.00008 0.00006 1.92326 A40 1.93337 -0.00001 -0.00003 -0.00010 -0.00012 1.93324 A41 1.90829 -0.00001 -0.00002 -0.00001 -0.00003 1.90826 A42 1.86326 0.00000 0.00001 -0.00006 -0.00005 1.86321 A43 1.97027 0.00001 0.00004 0.00024 0.00027 1.97054 A44 2.10198 0.00000 -0.00005 0.00014 0.00008 2.10206 A45 1.85374 0.00001 0.00020 -0.00017 0.00003 1.85378 A46 1.81917 0.00000 -0.00019 0.00002 -0.00017 1.81899 A47 1.84773 -0.00001 -0.00004 -0.00008 -0.00012 1.84761 A48 1.85377 -0.00001 0.00005 -0.00019 -0.00014 1.85363 A49 1.89297 0.00000 -0.00004 -0.00002 -0.00005 1.89291 A50 1.98268 0.00001 -0.00001 0.00026 0.00025 1.98293 A51 1.73682 0.00000 0.00010 -0.00007 0.00003 1.73685 A52 1.92549 -0.00001 0.00001 -0.00009 -0.00008 1.92541 A53 2.01373 -0.00001 -0.00006 -0.00006 -0.00012 2.01361 A54 1.90733 0.00001 0.00000 -0.00001 -0.00001 1.90733 A55 1.95321 0.00000 -0.00012 -0.00006 -0.00018 1.95303 A56 1.93359 -0.00003 -0.00006 -0.00009 -0.00016 1.93343 A57 1.89906 0.00001 0.00006 0.00000 0.00006 1.89912 A58 1.91687 0.00002 0.00002 0.00010 0.00012 1.91698 A59 1.89919 -0.00001 0.00003 0.00004 0.00007 1.89926 A60 1.85911 0.00000 0.00008 0.00002 0.00010 1.85922 A61 1.97174 0.00000 -0.00019 0.00001 -0.00018 1.97156 A62 1.92085 -0.00001 0.00006 -0.00010 -0.00004 1.92081 A63 1.90712 0.00000 0.00003 0.00002 0.00005 1.90718 A64 1.88328 0.00001 0.00017 -0.00007 0.00010 1.88339 A65 1.92683 -0.00001 -0.00012 0.00010 -0.00002 1.92681 A66 1.85002 0.00001 0.00006 0.00004 0.00011 1.85012 A67 1.96135 -0.00002 -0.00001 -0.00010 -0.00011 1.96124 A68 1.91043 0.00001 0.00008 -0.00006 0.00002 1.91045 A69 1.95828 -0.00004 -0.00003 -0.00006 -0.00009 1.95819 A70 1.87081 0.00000 -0.00027 0.00002 -0.00025 1.87056 A71 1.87360 0.00004 0.00013 0.00012 0.00025 1.87385 A72 1.88578 0.00003 0.00010 0.00010 0.00020 1.88598 A73 1.82101 -0.00003 0.00015 -0.00009 0.00006 1.82107 A74 1.88219 0.00003 0.00010 0.00010 0.00020 1.88239 A75 1.94387 0.00000 -0.00012 0.00008 -0.00005 1.94382 A76 1.90677 0.00000 -0.00003 -0.00013 -0.00015 1.90661 A77 1.99680 0.00002 0.00005 0.00009 0.00014 1.99694 A78 1.90863 -0.00002 -0.00015 -0.00004 -0.00019 1.90844 A79 1.85011 -0.00001 0.00005 -0.00003 0.00002 1.85013 A80 1.94555 -0.00001 -0.00042 -0.00016 -0.00059 1.94496 A81 1.89652 0.00002 0.00049 0.00009 0.00057 1.89710 A82 1.95663 0.00000 -0.00038 0.00000 -0.00038 1.95625 A83 1.94627 0.00001 0.00022 -0.00001 0.00020 1.94648 A84 1.86909 0.00001 0.00007 0.00012 0.00019 1.86927 A85 1.81158 0.00004 -0.00006 0.00005 -0.00001 1.81157 A86 1.93887 -0.00003 -0.00046 -0.00003 -0.00049 1.93838 A87 1.95626 0.00000 0.00046 0.00008 0.00055 1.95680 A88 1.93526 -0.00001 -0.00006 -0.00001 -0.00007 1.93519 A89 1.96078 -0.00002 -0.00002 0.00004 0.00001 1.96079 A90 1.86290 0.00001 0.00013 -0.00012 0.00001 1.86291 A91 1.87967 0.00003 0.00002 0.00001 0.00004 1.87971 A92 1.89680 0.00005 0.00016 0.00009 0.00025 1.89705 D1 2.87354 0.00001 0.00064 0.00004 0.00068 2.87422 D2 -0.28561 0.00001 0.00097 0.00001 0.00098 -0.28463 D3 -1.29620 0.00002 0.00077 0.00015 0.00093 -1.29527 D4 1.82784 0.00001 0.00110 0.00012 0.00123 1.82906 D5 0.71507 0.00001 0.00075 0.00005 0.00081 0.71588 D6 -2.44407 0.00000 0.00108 0.00002 0.00111 -2.44296 D7 0.81492 0.00000 -0.00045 -0.00004 -0.00049 0.81443 D8 2.94610 -0.00001 -0.00045 -0.00011 -0.00056 2.94554 D9 -1.29087 -0.00001 -0.00043 -0.00012 -0.00055 -1.29141 D10 -1.30298 0.00000 -0.00063 -0.00011 -0.00073 -1.30371 D11 0.82820 -0.00001 -0.00063 -0.00017 -0.00080 0.82740 D12 2.87442 -0.00001 -0.00061 -0.00018 -0.00079 2.87363 D13 2.96642 0.00001 -0.00064 0.00002 -0.00062 2.96580 D14 -1.18559 0.00000 -0.00065 -0.00004 -0.00069 -1.18628 D15 0.86063 0.00000 -0.00062 -0.00005 -0.00067 0.85995 D16 3.12458 0.00000 0.00055 -0.00002 0.00053 3.12511 D17 -0.01809 0.00000 0.00055 -0.00008 0.00047 -0.01762 D18 -0.00007 0.00000 0.00022 0.00001 0.00024 0.00017 D19 3.14045 0.00000 0.00023 -0.00005 0.00018 3.14063 D20 -3.13005 0.00000 -0.00066 -0.00001 -0.00067 -3.13072 D21 0.05934 0.00000 -0.00102 0.00015 -0.00087 0.05846 D22 -0.00601 0.00000 -0.00033 -0.00004 -0.00037 -0.00638 D23 -3.09981 0.00000 -0.00069 0.00011 -0.00057 -3.10039 D24 0.00393 0.00000 0.00007 0.00002 0.00009 0.00401 D25 3.13969 0.00000 0.00009 0.00002 0.00010 3.13979 D26 -3.13659 0.00000 0.00006 0.00008 0.00014 -3.13645 D27 -0.00083 0.00000 0.00008 0.00008 0.00016 -0.00067 D28 -0.00158 0.00000 -0.00025 -0.00002 -0.00027 -0.00185 D29 3.13730 0.00000 -0.00017 -0.00005 -0.00022 3.13708 D30 -3.13747 0.00000 -0.00027 -0.00002 -0.00029 -3.13776 D31 0.00140 -0.00001 -0.00018 -0.00005 -0.00023 0.00117 D32 -0.00466 0.00000 0.00015 -0.00001 0.00014 -0.00452 D33 3.13266 0.00000 -0.00001 0.00010 0.00009 3.13275 D34 3.13980 0.00000 0.00006 0.00002 0.00008 3.13987 D35 -0.00608 0.00000 -0.00010 0.00013 0.00003 -0.00604 D36 3.13686 0.00000 0.00014 0.00000 0.00014 3.13700 D37 -0.00753 0.00000 0.00023 -0.00004 0.00020 -0.00734 D38 0.00846 0.00000 0.00015 0.00004 0.00019 0.00865 D39 3.10255 0.00000 0.00051 -0.00012 0.00039 3.10294 D40 -3.12879 0.00000 0.00031 -0.00007 0.00023 -3.12856 D41 -0.03469 0.00000 0.00067 -0.00023 0.00043 -0.03426 D42 -0.36341 0.00000 0.00050 -0.00019 0.00032 -0.36309 D43 -2.59846 0.00001 0.00069 -0.00017 0.00052 -2.59794 D44 1.64268 0.00001 0.00070 -0.00019 0.00051 1.64319 D45 2.82684 0.00000 0.00013 -0.00002 0.00011 2.82695 D46 0.59179 0.00001 0.00031 0.00000 0.00031 0.59210 D47 -1.45026 0.00001 0.00033 -0.00003 0.00030 -1.44996 D48 0.88730 0.00000 0.00008 0.00009 0.00017 0.88747 D49 -1.15096 -0.00001 0.00003 0.00023 0.00026 -1.15070 D50 3.07174 -0.00001 0.00011 0.00013 0.00023 3.07197 D51 -3.13561 0.00002 -0.00013 0.00021 0.00009 -3.13552 D52 1.10932 0.00001 -0.00018 0.00035 0.00017 1.10949 D53 -0.95117 0.00000 -0.00011 0.00025 0.00015 -0.95102 D54 -1.12864 0.00000 -0.00009 0.00005 -0.00004 -1.12868 D55 3.11629 -0.00001 -0.00014 0.00019 0.00005 3.11634 D56 1.05580 -0.00001 -0.00007 0.00009 0.00002 1.05583 D57 -3.13336 0.00000 0.00023 0.00030 0.00052 -3.13284 D58 -1.02712 0.00000 0.00036 0.00014 0.00050 -1.02661 D59 0.99755 0.00000 0.00049 0.00015 0.00064 0.99819 D60 0.91266 0.00000 0.00044 0.00025 0.00069 0.91335 D61 3.01891 0.00000 0.00057 0.00010 0.00067 3.01958 D62 -1.23961 0.00000 0.00070 0.00011 0.00081 -1.23880 D63 -1.08797 0.00000 0.00029 0.00039 0.00068 -1.08730 D64 1.01827 0.00000 0.00042 0.00023 0.00066 1.01893 D65 3.04294 0.00000 0.00055 0.00024 0.00079 3.04374 D66 -1.13287 -0.00001 -0.00015 0.00005 -0.00010 -1.13297 D67 3.03056 -0.00001 -0.00018 0.00004 -0.00014 3.03042 D68 0.98187 0.00000 -0.00017 0.00018 0.00001 0.98188 D69 0.91778 0.00000 -0.00007 -0.00016 -0.00023 0.91756 D70 -1.20197 -0.00001 -0.00010 -0.00017 -0.00027 -1.20224 D71 3.03252 0.00001 -0.00009 -0.00003 -0.00012 3.03240 D72 3.02387 -0.00001 -0.00022 -0.00005 -0.00027 3.02360 D73 0.90411 -0.00001 -0.00025 -0.00006 -0.00031 0.90380 D74 -1.14458 0.00001 -0.00025 0.00008 -0.00016 -1.14474 D75 1.04654 -0.00001 -0.00021 -0.00047 -0.00068 1.04585 D76 -3.07448 0.00000 -0.00050 -0.00008 -0.00059 -3.07507 D77 -0.97076 -0.00001 -0.00030 -0.00039 -0.00069 -0.97145 D78 -3.10173 0.00000 -0.00010 -0.00046 -0.00056 -3.10229 D79 -0.93956 0.00001 -0.00039 -0.00007 -0.00047 -0.94003 D80 1.16416 0.00000 -0.00019 -0.00038 -0.00057 1.16359 D81 -1.01007 -0.00001 -0.00021 -0.00042 -0.00063 -1.01071 D82 1.15209 0.00000 -0.00051 -0.00003 -0.00054 1.15155 D83 -3.02737 -0.00001 -0.00030 -0.00034 -0.00064 -3.02801 D84 -1.05104 0.00000 0.00012 0.00032 0.00044 -1.05060 D85 1.09660 0.00000 0.00010 0.00037 0.00047 1.09707 D86 3.12142 0.00001 0.00015 0.00043 0.00059 3.12201 D87 2.92131 -0.00001 0.00031 -0.00004 0.00027 2.92158 D88 -1.21423 -0.00001 0.00030 0.00001 0.00030 -1.21393 D89 0.81059 0.00000 0.00035 0.00006 0.00041 0.81100 D90 0.96984 0.00000 0.00035 0.00020 0.00055 0.97039 D91 3.11748 0.00000 0.00033 0.00025 0.00058 3.11806 D92 -1.14088 0.00002 0.00039 0.00030 0.00069 -1.14019 D93 -2.80143 0.00000 -0.00128 -0.00025 -0.00154 -2.80296 D94 -0.72074 0.00000 -0.00163 -0.00025 -0.00187 -0.72261 D95 1.36165 -0.00001 -0.00147 -0.00037 -0.00184 1.35981 D96 -0.56906 0.00001 -0.00145 0.00020 -0.00125 -0.57031 D97 1.51163 0.00001 -0.00180 0.00021 -0.00159 1.51004 D98 -2.68917 0.00001 -0.00164 0.00008 -0.00155 -2.69072 D99 1.37805 0.00000 -0.00156 0.00004 -0.00152 1.37653 D100 -2.82445 0.00000 -0.00190 0.00005 -0.00185 -2.82630 D101 -0.74206 0.00000 -0.00174 -0.00008 -0.00182 -0.74388 D102 0.95535 0.00000 0.00026 0.00009 0.00034 0.95569 D103 3.10104 0.00001 0.00015 0.00010 0.00026 3.10129 D104 -1.14394 0.00000 0.00025 0.00008 0.00033 -1.14361 D105 -1.22645 -0.00001 0.00029 -0.00017 0.00011 -1.22634 D106 0.91924 0.00000 0.00018 -0.00016 0.00003 0.91926 D107 2.95745 -0.00001 0.00028 -0.00018 0.00010 2.95755 D108 2.88498 0.00000 0.00032 -0.00004 0.00028 2.88526 D109 -1.25252 0.00000 0.00021 -0.00002 0.00019 -1.25232 D110 0.78569 0.00000 0.00032 -0.00005 0.00027 0.78596 D111 0.95891 0.00001 0.00224 -0.00056 0.00167 0.96059 D112 3.03541 0.00000 0.00194 -0.00065 0.00130 3.03671 D113 -1.15444 0.00001 0.00210 -0.00061 0.00150 -1.15294 D114 3.08861 0.00001 0.00219 -0.00047 0.00172 3.09034 D115 -1.11807 0.00000 0.00190 -0.00055 0.00135 -1.11672 D116 0.97526 0.00001 0.00206 -0.00051 0.00155 0.97681 D117 -0.96296 0.00000 0.00213 -0.00062 0.00151 -0.96145 D118 1.11355 -0.00002 0.00183 -0.00070 0.00113 1.11468 D119 -3.07631 -0.00001 0.00199 -0.00066 0.00133 -3.07497 D120 -0.73443 0.00000 0.00094 -0.00024 0.00070 -0.73373 D121 1.29166 0.00000 0.00103 -0.00039 0.00065 1.29231 D122 -2.89726 0.00000 0.00085 -0.00033 0.00051 -2.89675 D123 -2.75507 0.00000 0.00095 -0.00016 0.00080 -2.75427 D124 -0.72897 0.00000 0.00105 -0.00030 0.00074 -0.72823 D125 1.36529 0.00000 0.00086 -0.00025 0.00061 1.36590 D126 1.34692 0.00002 0.00098 0.00002 0.00100 1.34792 D127 -2.91017 0.00001 0.00107 -0.00013 0.00094 -2.90922 D128 -0.81591 0.00001 0.00088 -0.00007 0.00081 -0.81509 D129 -0.92077 -0.00002 -0.00052 -0.00050 -0.00102 -0.92178 D130 -3.04827 -0.00001 -0.00059 -0.00033 -0.00092 -3.04919 D131 1.22056 -0.00002 -0.00070 -0.00039 -0.00110 1.21946 D132 -3.07591 0.00000 -0.00037 -0.00041 -0.00078 -3.07669 D133 1.07977 0.00001 -0.00044 -0.00024 -0.00068 1.07909 D134 -0.93458 0.00000 -0.00055 -0.00030 -0.00086 -0.93544 D135 1.17845 -0.00001 -0.00050 -0.00051 -0.00101 1.17744 D136 -0.94906 0.00000 -0.00057 -0.00034 -0.00091 -0.94997 D137 -2.96341 -0.00001 -0.00068 -0.00041 -0.00109 -2.96450 D138 0.40107 0.00002 -0.00184 0.00042 -0.00142 0.39965 D139 2.53461 0.00000 -0.00252 0.00031 -0.00222 2.53240 D140 -1.69280 0.00001 -0.00239 0.00041 -0.00198 -1.69478 D141 -1.60781 0.00000 -0.00203 0.00041 -0.00162 -1.60943 D142 0.52573 -0.00002 -0.00271 0.00030 -0.00241 0.52332 D143 2.58150 -0.00001 -0.00257 0.00040 -0.00217 2.57933 D144 2.52939 0.00002 -0.00186 0.00050 -0.00135 2.52803 D145 -1.62025 0.00000 -0.00253 0.00039 -0.00215 -1.62240 D146 0.43552 0.00001 -0.00240 0.00049 -0.00191 0.43361 D147 -3.10732 -0.00003 -0.00296 -0.00304 -0.00601 -3.11333 D148 1.11622 -0.00001 -0.00311 -0.00304 -0.00615 1.11006 D149 -1.02876 -0.00001 -0.00301 -0.00290 -0.00591 -1.03467 D150 0.10246 -0.00001 0.00201 -0.00035 0.00166 0.10412 D151 -1.98070 0.00000 0.00262 -0.00034 0.00228 -1.97842 D152 2.21954 0.00001 0.00252 -0.00020 0.00232 2.22186 D153 -2.02401 0.00001 0.00272 -0.00013 0.00259 -2.02142 D154 2.17602 0.00003 0.00333 -0.00012 0.00321 2.17923 D155 0.09308 0.00003 0.00323 0.00002 0.00325 0.09632 D156 2.16355 0.00000 0.00274 -0.00027 0.00247 2.16602 D157 0.08038 0.00001 0.00336 -0.00026 0.00310 0.08348 D158 -2.00256 0.00002 0.00325 -0.00012 0.00313 -1.99943 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007703 0.001800 NO RMS Displacement 0.001105 0.001200 YES Predicted change in Energy=-5.485046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034015 0.016919 -0.025952 2 6 0 0.037148 -0.015074 1.492192 3 6 0 1.266683 -0.059067 2.165614 4 6 0 1.355761 -0.071019 3.551416 5 6 0 0.176072 -0.042866 4.298622 6 6 0 -1.057347 -0.001440 3.648422 7 6 0 -1.151285 0.018437 2.247829 8 6 0 -2.522186 0.012908 1.562643 9 6 0 -2.431234 0.482336 0.084935 10 6 0 -1.332968 -0.309068 -0.634643 11 1 0 -1.324879 -0.076626 -1.706372 12 1 0 -1.541553 -1.385393 -0.545186 13 1 0 -2.132695 1.542111 0.073693 14 6 0 -3.816966 0.353094 -0.553114 15 6 0 -4.893855 1.208366 0.164065 16 6 0 -4.994239 0.739802 1.624267 17 6 0 -3.625119 0.775979 2.335904 18 1 0 -3.752653 0.342371 3.334241 19 1 0 -3.304178 1.813232 2.495286 20 1 0 -5.718713 1.348807 2.179576 21 1 0 -5.375504 -0.292386 1.640315 22 6 0 -4.617629 2.726968 0.105887 23 1 0 -4.488633 3.087947 -0.919354 24 1 0 -5.465810 3.268288 0.534561 25 1 0 -3.720091 3.005357 0.665278 26 6 0 -6.113397 0.878013 -0.721624 27 6 0 -5.555059 0.911386 -2.174668 28 6 0 -4.020433 0.665412 -2.051254 29 1 0 -3.456577 1.557745 -2.347834 30 1 0 -3.677078 -0.152155 -2.692998 31 1 0 -6.042844 0.162037 -2.808556 32 1 0 -5.770980 1.892377 -2.611297 33 1 0 -6.438348 -0.148100 -0.480571 34 8 0 -7.187548 1.781063 -0.483150 35 1 0 -7.929932 1.510791 -1.044667 36 1 0 -4.124033 -0.698198 -0.413042 37 1 0 -2.848656 -1.041586 1.520375 38 1 0 -1.960720 0.011382 4.253501 39 8 0 0.288461 -0.060825 5.664568 40 1 0 -0.601007 -0.033481 6.050000 41 1 0 2.312606 -0.106832 4.062455 42 1 0 2.183111 -0.085799 1.579012 43 1 0 0.340595 1.018580 -0.365640 44 1 0 0.796867 -0.672575 -0.410407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518484 0.000000 3 C 2.515593 1.402566 0.000000 4 C 3.814748 2.445869 1.388713 0.000000 5 C 4.327319 2.810004 2.395707 1.396702 0.000000 6 C 3.833071 2.418147 2.757381 2.416059 1.394918 7 C 2.564180 1.408717 2.420606 2.827123 2.443642 8 C 3.009620 2.560456 3.837223 4.358983 3.843083 9 C 2.511247 2.884562 4.277492 5.163722 4.982874 10 C 1.531474 2.546974 3.829116 4.980865 5.165769 11 H 2.163135 3.477027 4.659268 5.901711 6.189826 12 H 2.172210 2.919072 4.122350 5.186922 5.311788 13 H 2.651560 3.024100 4.300660 5.183249 5.068785 14 C 3.901405 4.378700 5.779692 6.616958 6.296068 15 C 5.073416 5.251239 6.600364 7.222788 6.660653 16 C 5.341266 5.089414 6.334855 6.685345 5.873403 17 C 4.420836 3.840548 4.965483 5.196541 4.355665 18 H 5.073033 4.228889 5.169195 5.129713 4.063659 19 H 4.552682 3.938700 4.950450 5.136229 4.336964 20 H 6.303344 5.955048 7.125872 7.344796 6.416821 21 H 5.668775 5.421775 6.667010 7.000803 6.160264 22 C 5.385122 5.577417 6.828587 7.441895 6.944824 23 H 5.539289 5.993912 7.248750 8.007733 7.667381 24 H 6.413552 6.479202 7.684926 8.172284 7.547365 25 H 4.847873 4.891179 6.042319 6.599860 6.137828 26 C 6.246287 6.597559 7.979965 8.657243 8.099895 27 C 6.054320 6.751071 8.143463 9.028432 8.698272 28 C 4.578312 5.429828 6.801503 7.799725 7.644164 29 H 4.466488 5.424543 6.730117 7.785411 7.741671 30 H 4.573175 5.597327 6.932211 8.020521 7.983824 31 H 6.685220 7.449436 8.844232 9.759248 9.446104 32 H 6.625656 7.362835 8.726724 9.624157 9.319848 33 H 6.490407 6.770638 8.147253 8.775591 8.161024 34 O 7.447966 7.702227 9.048538 9.627879 8.967439 35 H 8.166632 8.499311 9.866514 10.480945 9.832187 36 H 4.236813 4.627310 6.009806 6.792526 6.412498 37 H 3.438219 3.063068 4.279917 4.769093 4.226710 38 H 4.721516 3.408373 3.844524 3.390983 2.137957 39 O 5.696736 4.180188 3.633125 2.367413 1.370680 40 H 6.109254 4.602304 4.310147 3.173842 1.916055 41 H 4.682132 3.434004 2.166619 1.085355 2.150498 42 H 2.684227 2.148883 1.088420 2.138949 3.380285 43 H 1.101228 2.147570 2.902793 4.190598 4.786342 44 H 1.097794 2.151595 2.689425 4.046019 4.791333 6 7 8 9 10 6 C 0.000000 7 C 1.403880 0.000000 8 C 2.548810 1.532606 0.000000 9 C 3.849681 2.555696 1.553144 0.000000 10 C 4.302935 2.906702 2.519123 1.533070 0.000000 11 H 5.362000 3.959151 3.482531 2.178357 1.096675 12 H 4.442537 3.150236 2.712901 2.162637 1.099994 13 H 4.039507 2.830480 2.169594 1.101079 2.137327 14 C 5.039255 3.881125 2.503719 1.531033 2.572033 15 C 5.321951 4.445765 3.001658 2.568634 3.952272 16 C 4.488404 3.959481 2.577444 3.000804 4.428060 17 C 2.986727 2.588722 1.548118 2.564849 3.905821 18 H 2.735250 2.837664 2.182007 3.510516 4.693750 19 H 3.109824 2.813800 2.173132 2.888444 4.264538 20 H 5.070405 4.757724 3.518951 3.993220 5.468376 21 H 4.771125 4.278985 2.870655 3.418790 4.638730 22 C 5.715714 4.892811 3.725473 3.133550 4.533752 23 H 6.494814 5.530898 4.413965 3.468529 4.645320 24 H 6.310452 5.666740 4.507702 4.143953 5.589714 25 H 5.003017 4.245576 3.345892 2.891986 4.286440 26 C 6.740503 5.846287 4.343164 3.790174 4.926381 27 C 7.414246 6.304686 4.896231 3.879197 4.656956 28 C 6.458396 5.208906 3.966202 2.668778 3.190434 29 H 6.643979 5.366932 4.307139 2.850649 3.306014 30 H 6.862894 5.551621 4.412653 3.109922 3.123507 31 H 8.159319 7.036690 5.614682 4.638815 5.208721 32 H 8.061573 6.961633 5.613274 4.517940 5.333805 33 H 6.784193 5.951885 4.420065 4.095633 5.110241 34 O 7.604379 6.855769 5.392332 4.963057 6.218337 35 H 8.458390 7.682299 6.187523 5.706961 6.855651 36 H 5.136684 4.053520 2.641006 2.123018 2.826760 37 H 2.969727 2.129297 1.104684 2.134729 2.734593 38 H 1.087368 2.162858 2.748810 4.221388 4.938695 39 O 2.424782 3.708538 4.973023 6.230896 6.509279 40 H 2.444759 3.842135 4.881542 6.260815 6.730243 41 H 3.396926 3.912429 5.444135 6.218666 5.949272 42 H 3.845795 3.402408 4.706361 4.883362 4.160880 43 H 4.371199 3.171153 3.595159 2.858954 2.153096 44 H 4.512496 3.367345 3.921598 3.464076 2.172237 11 12 13 14 15 11 H 0.000000 12 H 1.763001 0.000000 13 H 2.538013 3.050040 0.000000 14 C 2.779417 2.863548 2.154858 0.000000 15 C 4.229341 4.297505 2.782724 1.550975 0.000000 16 C 5.022342 4.598264 3.352076 2.505295 1.536821 17 C 4.728428 4.160945 2.816361 2.926100 2.552162 18 H 5.610474 4.787911 3.833381 3.887901 3.478836 19 H 5.014291 4.752107 2.703700 3.418727 2.885745 20 H 6.036408 5.687605 4.163128 3.475008 2.182292 21 H 5.258748 4.546456 4.041720 2.767095 2.159527 22 C 4.688990 5.176646 2.753148 2.590487 1.544616 23 H 4.543486 5.369922 2.987674 2.839840 2.206995 24 H 5.775599 6.182427 3.781764 3.521375 2.169719 25 H 4.567317 5.048756 2.238501 2.920336 2.204112 26 C 4.981061 5.104497 4.113337 2.361680 1.543004 27 C 4.369198 4.902921 4.143129 2.441740 2.448481 28 C 2.817016 3.552308 2.974484 1.543816 2.442397 29 H 2.761662 3.947014 2.759837 2.191366 2.915043 30 H 2.551857 3.270235 3.593081 2.203168 3.390335 31 H 4.850873 5.270580 5.049874 3.174596 3.354319 32 H 4.946077 5.735909 4.535303 3.228573 2.989959 33 H 5.258827 5.051106 4.658612 2.669851 2.154302 34 O 6.270420 6.473605 5.091042 3.661259 2.451102 35 H 6.825282 7.031981 5.904208 4.300975 3.281808 36 H 3.145523 2.675612 3.036663 1.104140 2.135571 37 H 3.696612 2.468454 3.046471 2.679947 3.329369 38 H 5.994341 5.015384 4.454604 5.163909 5.172961 39 O 7.545454 6.607910 6.299943 7.462267 7.663078 40 H 7.790196 6.797704 6.367481 7.354790 7.390193 41 H 6.819939 6.141630 6.195961 7.686784 8.298208 42 H 4.806227 4.480433 4.852036 6.382750 7.332146 43 H 2.402258 3.058399 2.565982 4.214657 5.264606 44 H 2.556655 2.448363 3.704257 4.728616 6.020986 16 17 18 19 20 16 C 0.000000 17 C 1.543446 0.000000 18 H 2.150232 1.095882 0.000000 19 H 2.183399 1.097406 1.751687 0.000000 20 H 1.097322 2.176168 2.492299 2.478980 0.000000 21 H 1.100470 2.165432 2.430215 3.074898 1.761281 22 C 2.529060 3.124806 4.105698 2.875639 2.722481 23 H 3.498490 4.085041 5.115947 3.832440 3.760462 24 H 2.793399 3.583934 4.397056 3.261025 2.540559 25 H 2.770533 2.787496 3.770399 2.223302 3.005286 26 C 2.602849 3.943402 4.723353 4.372054 2.965533 27 C 3.843939 4.907979 5.824132 5.261964 4.379219 28 C 3.803063 4.406320 5.401816 4.743579 4.609892 29 H 4.337168 4.751523 5.818142 4.852248 5.065408 30 H 4.601009 5.114097 6.047965 5.560584 5.492098 31 H 4.591656 5.717324 6.558311 6.193341 5.137601 32 H 4.457775 5.506892 6.467270 5.671734 4.821894 33 H 2.702622 4.086651 4.691088 4.746111 3.136079 34 O 3.214970 4.652758 5.332992 4.894147 3.071552 35 H 4.041773 5.522647 6.163579 5.832696 3.912988 36 H 2.641161 3.158926 3.906768 3.929098 3.668092 37 H 2.790639 2.138113 2.454110 3.050892 3.792855 38 H 4.079914 2.651793 2.040984 2.853570 4.495817 39 O 6.698653 5.205416 4.682264 5.144268 7.086492 40 H 6.283754 4.857467 4.177258 4.832543 6.563674 41 H 7.749292 6.246351 6.125312 6.139293 8.376526 42 H 7.224819 5.920395 6.204631 5.878453 8.053421 43 H 5.700694 4.804590 5.558872 4.701143 6.580455 44 H 6.298541 5.403193 5.979184 5.607215 7.297039 21 22 23 24 25 21 H 0.000000 22 C 3.470641 0.000000 23 H 4.331870 1.094561 0.000000 24 H 3.729510 1.093709 1.761041 0.000000 25 H 3.816569 1.093615 1.763104 1.770241 0.000000 26 C 2.737348 2.518081 2.750048 2.776830 3.489556 27 C 4.004422 3.062033 2.729560 3.592057 3.977074 28 C 4.047379 3.043011 2.714606 3.943414 3.597929 29 H 4.796937 2.955651 2.333927 3.907836 3.353187 30 H 4.656385 4.124045 3.781891 5.031514 4.609745 31 H 4.521537 4.135708 3.813870 4.599804 5.054421 32 H 4.796436 3.067547 2.436488 3.447127 4.022538 33 H 2.376681 3.453254 3.803409 3.694324 4.318122 34 O 3.477326 2.801104 3.030241 2.492379 3.852407 35 H 4.121369 3.711363 3.787568 3.413892 4.783347 36 H 2.438675 3.499241 3.837210 4.293173 3.878435 37 H 2.638304 4.396823 5.069009 5.137737 4.227096 38 H 4.310657 5.624613 6.527941 6.060000 4.993457 39 O 6.951887 7.920887 8.722581 8.397119 7.103722 40 H 6.504474 7.686730 8.569063 8.061517 6.925204 41 H 8.062768 8.468354 9.015646 9.183748 7.590781 42 H 7.561686 7.505453 7.799144 8.417052 6.725916 43 H 6.198087 5.265446 5.283022 6.291732 4.636729 44 H 6.515226 6.414064 6.506694 7.459523 5.923444 26 27 28 29 30 26 C 0.000000 27 C 1.556981 0.000000 28 C 2.488697 1.559106 0.000000 29 H 3.188305 2.202589 1.096427 0.000000 30 H 3.298971 2.219595 1.094598 1.758271 0.000000 31 H 2.207460 1.096025 2.217440 2.974735 2.389335 32 H 2.171877 1.095268 2.209865 2.353265 2.927664 33 H 1.102999 2.184644 2.995857 3.909928 3.538285 34 O 1.423437 2.506510 3.705974 4.176969 4.576479 35 H 1.950530 2.697445 4.124569 4.659545 4.854808 36 H 2.556801 2.782431 2.133989 3.046014 2.386657 37 H 4.401131 4.979163 4.128371 4.699908 4.385189 38 H 6.538168 7.419611 6.664841 6.943086 7.157267 39 O 9.091130 9.825759 8.867238 8.991311 9.251094 40 H 8.779075 9.647827 8.821068 9.011654 9.269105 41 H 9.739345 10.091512 8.836356 8.783285 9.028538 42 H 8.663365 8.658161 7.226832 7.065934 7.252329 43 H 6.465330 6.167886 4.688773 4.317211 4.788414 44 H 7.088929 6.780008 5.262031 5.178777 5.049479 31 32 33 34 35 31 H 0.000000 32 H 1.762639 0.000000 33 H 2.381621 3.024718 0.000000 34 O 3.055995 2.558919 2.069535 0.000000 35 H 2.914025 2.694627 2.301075 0.969270 0.000000 36 H 3.187528 3.775691 2.379753 3.941672 4.445611 37 H 5.512821 5.849687 4.205710 5.550446 6.238064 38 H 8.158375 8.073516 6.518130 7.272369 8.120979 39 O 10.579647 10.441349 9.111549 9.852802 10.725009 40 H 10.398357 10.269158 8.759912 9.452891 10.316600 41 H 10.821120 10.671465 9.860019 10.699514 11.558935 42 H 9.326227 9.205402 8.864272 9.774811 10.569126 43 H 6.888382 6.569463 6.879566 7.567571 8.312940 44 H 7.295845 7.386441 7.254539 8.353234 9.018115 36 37 38 39 40 36 H 0.000000 37 H 2.341496 0.000000 38 H 5.192306 3.060579 0.000000 39 O 7.537485 5.289398 2.656152 0.000000 40 H 7.390836 5.156132 2.253496 0.969773 0.000000 41 H 7.861940 5.828770 4.279228 2.581868 3.527727 42 H 6.642542 5.122074 4.932917 4.503564 5.267237 43 H 4.783563 4.239418 5.258038 6.126275 6.569162 44 H 4.920967 4.141730 5.461146 6.126829 6.640734 41 42 43 44 41 H 0.000000 42 H 2.486906 0.000000 43 H 4.976284 2.897617 0.000000 44 H 4.756472 2.494747 1.752196 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.580414 2.445909 0.201409 2 6 0 2.469220 1.218720 0.102298 3 6 0 3.845668 1.359718 0.331864 4 6 0 4.722558 0.284159 0.279323 5 6 0 4.212676 -0.981748 -0.017787 6 6 0 2.847061 -1.143323 -0.251849 7 6 0 1.956336 -0.059845 -0.192161 8 6 0 0.469281 -0.260689 -0.503944 9 6 0 -0.397820 0.907437 0.040001 10 6 0 0.196965 2.242368 -0.423133 11 1 0 -0.459037 3.076850 -0.147457 12 1 0 0.271401 2.246719 -1.520597 13 1 0 -0.352427 0.892246 1.140039 14 6 0 -1.847665 0.682183 -0.397345 15 6 0 -2.438020 -0.650388 0.132994 16 6 0 -1.588730 -1.809654 -0.411641 17 6 0 -0.093113 -1.636791 -0.071826 18 1 0 0.460520 -2.441727 -0.568339 19 1 0 0.073028 -1.774311 1.004179 20 1 0 -1.949527 -2.771383 -0.025609 21 1 0 -1.701973 -1.849113 -1.505557 22 6 0 -2.517947 -0.721865 1.673884 23 1 0 -3.073307 0.118756 2.101663 24 1 0 -3.038763 -1.636992 1.969676 25 1 0 -1.528199 -0.729644 2.138999 26 6 0 -3.864111 -0.546239 -0.446901 27 6 0 -4.268752 0.938647 -0.211168 28 6 0 -2.933315 1.732018 -0.077069 29 1 0 -2.813078 2.125750 0.939135 30 1 0 -2.889315 2.590336 -0.754933 31 1 0 -4.893299 1.318165 -1.027978 32 1 0 -4.865585 0.998648 0.705238 33 1 0 -3.803091 -0.738592 -1.531282 34 8 0 -4.738362 -1.496531 0.152099 35 1 0 -5.607342 -1.402567 -0.266861 36 1 0 -1.826590 0.586362 -1.497118 37 1 0 0.369702 -0.218390 -1.603317 38 1 0 2.477216 -2.137904 -0.489320 39 8 0 5.097643 -2.027177 -0.069503 40 1 0 4.608896 -2.838027 -0.279522 41 1 0 5.786450 0.404765 0.457040 42 1 0 4.239050 2.348990 0.558243 43 1 0 1.451841 2.712683 1.262071 44 1 0 2.084950 3.304342 -0.260854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051526 0.1861228 0.1591411 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1618.6508914954 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.60D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000007 0.000005 Ang= -0.01 deg. 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(RB3LYP) = -850.816098176 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000036018 -0.000009196 0.000035897 2 6 0.000031540 0.000001402 -0.000065831 3 6 -0.000018123 0.000006114 0.000031200 4 6 0.000047459 -0.000003654 -0.000018523 5 6 -0.000057566 0.000008938 -0.000060033 6 6 0.000015235 -0.000003071 0.000064415 7 6 -0.000076721 -0.000003468 -0.000021382 8 6 0.000051990 -0.000020393 0.000034323 9 6 -0.000021605 0.000006997 -0.000054814 10 6 0.000003397 0.000022547 0.000030665 11 1 -0.000001715 -0.000004080 -0.000013356 12 1 -0.000006287 -0.000015894 -0.000001853 13 1 -0.000000451 0.000025177 0.000004201 14 6 0.000054004 0.000020300 -0.000032235 15 6 -0.000016139 -0.000032538 0.000002491 16 6 0.000021418 0.000008474 -0.000010035 17 6 -0.000033977 0.000000120 0.000013175 18 1 0.000005120 -0.000003252 0.000008812 19 1 0.000004409 0.000004489 -0.000006270 20 1 -0.000005621 0.000009315 -0.000006407 21 1 -0.000000667 -0.000005166 0.000006787 22 6 0.000021975 0.000075103 0.000001541 23 1 -0.000000584 -0.000008626 -0.000017463 24 1 -0.000008841 -0.000005717 -0.000004643 25 1 0.000010284 -0.000020145 -0.000005693 26 6 0.000012521 0.000000933 0.000053207 27 6 0.000020005 0.000014142 -0.000050440 28 6 -0.000030394 -0.000026520 0.000071375 29 1 0.000010507 0.000014098 -0.000004057 30 1 0.000001632 -0.000007565 -0.000015441 31 1 -0.000005433 -0.000018331 0.000007506 32 1 0.000009538 0.000006643 -0.000009106 33 1 -0.000013771 0.000000012 -0.000003708 34 8 0.000023096 -0.000011520 0.000000800 35 1 -0.000019973 0.000000360 -0.000015967 36 1 -0.000012055 -0.000027053 0.000002830 37 1 -0.000008397 -0.000002323 0.000013722 38 1 -0.000001233 0.000011101 0.000000763 39 8 0.000002809 0.000000775 0.000036259 40 1 0.000002505 0.000005631 0.000006112 41 1 -0.000005524 0.000003313 0.000022289 42 1 0.000007135 -0.000004834 -0.000016101 43 1 0.000012866 0.000003331 -0.000002854 44 1 0.000011650 -0.000015965 -0.000012158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076721 RMS 0.000023882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048933 RMS 0.000010112 Search for a local minimum. Step number 10 out of a maximum of 264 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= -7.05D-07 DEPred=-5.49D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.72D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00226 0.00269 0.00491 0.00544 Eigenvalues --- 0.00613 0.00907 0.01177 0.01363 0.01636 Eigenvalues --- 0.01675 0.02000 0.02213 0.02306 0.02542 Eigenvalues --- 0.02733 0.02802 0.02824 0.02844 0.02862 Eigenvalues --- 0.02877 0.03082 0.03361 0.03521 0.03687 Eigenvalues --- 0.03920 0.04096 0.04427 0.04458 0.04507 Eigenvalues --- 0.04693 0.04869 0.04993 0.05052 0.05185 Eigenvalues --- 0.05219 0.05305 0.05393 0.05523 0.05555 Eigenvalues --- 0.05625 0.05683 0.05865 0.05915 0.06258 Eigenvalues --- 0.06912 0.07161 0.07236 0.07432 0.07903 Eigenvalues --- 0.08022 0.08207 0.08350 0.08581 0.09511 Eigenvalues --- 0.10012 0.11147 0.11606 0.11903 0.13567 Eigenvalues --- 0.13955 0.15452 0.15767 0.15986 0.16001 Eigenvalues --- 0.16019 0.16030 0.16076 0.16132 0.16582 Eigenvalues --- 0.16961 0.18527 0.18779 0.19582 0.21120 Eigenvalues --- 0.22164 0.22281 0.22990 0.24709 0.24783 Eigenvalues --- 0.24914 0.26189 0.26385 0.27051 0.27665 Eigenvalues --- 0.27925 0.28166 0.28292 0.28659 0.28844 Eigenvalues --- 0.29056 0.29087 0.29973 0.30507 0.31729 Eigenvalues --- 0.31815 0.31907 0.31958 0.31976 0.31989 Eigenvalues --- 0.31990 0.32003 0.32013 0.32021 0.32067 Eigenvalues --- 0.32090 0.32141 0.32180 0.32231 0.32324 Eigenvalues --- 0.32499 0.32905 0.33179 0.33277 0.33777 Eigenvalues --- 0.36312 0.44643 0.47242 0.50193 0.53159 Eigenvalues --- 0.53205 0.53939 0.55135 0.56713 0.59405 Eigenvalues --- 0.59700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.03192013D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03706 0.14053 -0.33332 0.10936 0.04637 Iteration 1 RMS(Cart)= 0.00030992 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86952 -0.00002 -0.00005 -0.00003 -0.00008 2.86944 R2 2.89407 -0.00002 -0.00002 -0.00004 -0.00006 2.89401 R3 2.08102 0.00001 0.00001 0.00002 0.00003 2.08105 R4 2.07453 0.00002 0.00004 0.00001 0.00005 2.07458 R5 2.65046 0.00001 0.00002 0.00000 0.00002 2.65049 R6 2.66209 0.00005 0.00015 -0.00001 0.00014 2.66223 R7 2.62429 0.00000 0.00011 -0.00007 0.00004 2.62433 R8 2.05682 0.00002 0.00003 0.00001 0.00004 2.05685 R9 2.63938 0.00003 0.00003 0.00002 0.00005 2.63944 R10 2.05102 0.00001 -0.00001 0.00000 0.00000 2.05102 R11 2.63601 -0.00003 0.00008 -0.00009 -0.00001 2.63600 R12 2.59021 0.00004 0.00000 0.00008 0.00007 2.59028 R13 2.65295 0.00004 0.00006 0.00002 0.00008 2.65303 R14 2.05483 0.00000 -0.00003 0.00001 -0.00002 2.05481 R15 2.89620 -0.00004 -0.00003 -0.00010 -0.00013 2.89607 R16 2.93502 0.00004 0.00007 0.00007 0.00014 2.93516 R17 2.92552 0.00001 0.00005 0.00002 0.00007 2.92559 R18 2.08755 0.00000 -0.00001 0.00002 0.00001 2.08756 R19 2.89708 -0.00002 -0.00004 -0.00004 -0.00008 2.89701 R20 2.08074 0.00003 0.00003 0.00003 0.00007 2.08081 R21 2.89323 -0.00004 -0.00008 -0.00006 -0.00015 2.89309 R22 2.07242 0.00001 0.00001 0.00002 0.00003 2.07245 R23 2.07869 0.00001 0.00002 0.00002 0.00003 2.07872 R24 2.93092 0.00000 0.00005 -0.00003 0.00002 2.93094 R25 2.91739 -0.00004 -0.00011 -0.00006 -0.00017 2.91721 R26 2.08652 0.00003 0.00006 0.00003 0.00009 2.08661 R27 2.90417 0.00000 0.00000 0.00000 0.00000 2.90417 R28 2.91890 0.00004 0.00006 0.00011 0.00017 2.91907 R29 2.91586 0.00000 -0.00001 0.00000 -0.00001 2.91584 R30 2.91669 -0.00001 0.00002 -0.00004 -0.00002 2.91667 R31 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 R32 2.07959 0.00001 0.00001 0.00001 0.00001 2.07960 R33 2.07092 0.00001 0.00000 0.00002 0.00001 2.07093 R34 2.07380 0.00000 0.00000 -0.00001 0.00000 2.07379 R35 2.06842 0.00001 0.00001 0.00000 0.00001 2.06843 R36 2.06681 0.00000 0.00001 -0.00001 0.00000 2.06681 R37 2.06663 0.00000 -0.00002 0.00000 -0.00001 2.06662 R38 2.94227 0.00003 0.00016 0.00002 0.00018 2.94244 R39 2.08437 0.00000 -0.00003 0.00003 0.00000 2.08437 R40 2.68991 -0.00001 0.00004 -0.00004 0.00000 2.68990 R41 2.94628 -0.00002 -0.00003 -0.00003 -0.00006 2.94622 R42 2.07119 0.00001 0.00002 -0.00001 0.00001 2.07120 R43 2.06976 0.00001 0.00000 0.00001 0.00002 2.06977 R44 2.07195 0.00002 0.00004 0.00001 0.00005 2.07200 R45 2.06849 0.00001 0.00001 0.00001 0.00002 2.06852 R46 1.83165 0.00002 0.00007 -0.00001 0.00006 1.83171 R47 1.83261 0.00000 -0.00001 0.00001 0.00000 1.83260 A1 1.97656 0.00000 0.00002 0.00004 0.00006 1.97662 A2 1.90391 0.00000 0.00002 -0.00002 0.00000 1.90390 A3 1.91289 0.00001 -0.00002 0.00005 0.00003 1.91293 A4 1.89601 0.00000 0.00004 0.00001 0.00005 1.89606 A5 1.92557 0.00000 0.00000 -0.00006 -0.00006 1.92551 A6 1.84398 0.00000 -0.00005 -0.00004 -0.00009 1.84389 A7 2.07430 0.00000 -0.00002 0.00001 -0.00002 2.07429 A8 2.13417 0.00001 0.00006 -0.00002 0.00004 2.13421 A9 2.07459 -0.00001 -0.00004 0.00001 -0.00003 2.07457 A10 2.13605 0.00001 0.00005 0.00000 0.00005 2.13610 A11 2.07158 -0.00001 -0.00004 -0.00005 -0.00009 2.07148 A12 2.07556 0.00001 -0.00001 0.00005 0.00004 2.07560 A13 2.07089 -0.00001 -0.00007 -0.00001 -0.00007 2.07082 A14 2.12551 0.00002 0.00006 0.00010 0.00016 2.12567 A15 2.08678 -0.00002 0.00001 -0.00010 -0.00009 2.08669 A16 2.09217 0.00002 0.00008 0.00002 0.00010 2.09227 A17 2.05286 -0.00002 -0.00008 -0.00002 -0.00010 2.05276 A18 2.13815 0.00000 0.00000 0.00000 0.00000 2.13815 A19 2.12306 -0.00001 -0.00006 0.00000 -0.00006 2.12300 A20 2.06641 0.00001 0.00001 0.00002 0.00003 2.06644 A21 2.09370 0.00001 0.00005 -0.00002 0.00003 2.09373 A22 2.06958 0.00000 0.00002 -0.00002 0.00000 2.06958 A23 2.11148 -0.00001 -0.00004 0.00001 -0.00003 2.11145 A24 2.10114 0.00001 0.00002 0.00001 0.00003 2.10117 A25 1.95184 0.00000 -0.00002 0.00000 -0.00002 1.95182 A26 1.99564 0.00001 0.00000 -0.00001 -0.00002 1.99563 A27 1.85970 0.00000 0.00005 0.00002 0.00007 1.85977 A28 1.94762 -0.00001 0.00000 -0.00004 -0.00004 1.94757 A29 1.84358 0.00001 0.00003 0.00007 0.00010 1.84368 A30 1.85362 0.00000 -0.00005 -0.00003 -0.00007 1.85355 A31 1.90975 0.00000 0.00005 -0.00003 0.00002 1.90977 A32 1.89283 0.00000 -0.00004 0.00000 -0.00004 1.89279 A33 1.89440 0.00000 -0.00001 0.00000 0.00000 1.89440 A34 1.87321 0.00001 0.00005 0.00006 0.00011 1.87333 A35 1.99239 -0.00001 -0.00005 -0.00007 -0.00012 1.99227 A36 1.89905 0.00000 -0.00001 0.00004 0.00003 1.89908 A37 1.92091 0.00000 0.00007 0.00004 0.00011 1.92102 A38 1.91422 0.00000 0.00002 -0.00001 0.00001 1.91424 A39 1.92326 0.00000 0.00000 0.00001 0.00001 1.92327 A40 1.93324 0.00000 -0.00004 0.00001 -0.00002 1.93322 A41 1.90826 0.00000 -0.00002 -0.00002 -0.00004 1.90822 A42 1.86321 0.00000 -0.00003 -0.00004 -0.00007 1.86314 A43 1.97054 0.00000 -0.00001 -0.00007 -0.00009 1.97045 A44 2.10206 0.00000 0.00003 -0.00004 -0.00001 2.10205 A45 1.85378 0.00000 0.00005 0.00006 0.00010 1.85388 A46 1.81899 0.00000 -0.00001 -0.00004 -0.00005 1.81894 A47 1.84761 0.00000 -0.00006 0.00007 0.00001 1.84762 A48 1.85363 0.00000 -0.00001 0.00005 0.00004 1.85367 A49 1.89291 0.00001 0.00003 -0.00002 0.00001 1.89293 A50 1.98293 -0.00001 0.00000 -0.00012 -0.00011 1.98282 A51 1.73685 0.00000 0.00006 -0.00002 0.00004 1.73689 A52 1.92541 0.00000 0.00002 0.00003 0.00005 1.92545 A53 2.01361 0.00000 -0.00004 0.00001 -0.00003 2.01358 A54 1.90733 0.00000 -0.00007 0.00011 0.00004 1.90737 A55 1.95303 0.00001 0.00000 0.00008 0.00008 1.95311 A56 1.93343 -0.00001 -0.00005 -0.00003 -0.00009 1.93335 A57 1.89912 0.00000 0.00001 0.00002 0.00002 1.89915 A58 1.91698 0.00000 0.00005 -0.00001 0.00004 1.91702 A59 1.89926 0.00000 -0.00003 -0.00003 -0.00006 1.89920 A60 1.85922 0.00000 0.00002 -0.00003 0.00000 1.85921 A61 1.97156 -0.00001 -0.00004 0.00000 -0.00003 1.97152 A62 1.92081 0.00000 -0.00003 -0.00001 -0.00003 1.92077 A63 1.90718 0.00000 -0.00001 -0.00005 -0.00006 1.90712 A64 1.88339 0.00001 0.00008 0.00003 0.00011 1.88349 A65 1.92681 0.00000 -0.00004 0.00002 -0.00002 1.92679 A66 1.85012 0.00000 0.00003 0.00001 0.00004 1.85016 A67 1.96124 -0.00001 -0.00006 -0.00004 -0.00010 1.96114 A68 1.91045 -0.00001 -0.00002 -0.00002 -0.00004 1.91040 A69 1.95819 -0.00002 -0.00009 -0.00005 -0.00014 1.95804 A70 1.87056 0.00001 -0.00005 0.00007 0.00002 1.87058 A71 1.87385 0.00002 0.00010 0.00000 0.00010 1.87395 A72 1.88598 0.00002 0.00013 0.00005 0.00018 1.88616 A73 1.82107 -0.00001 0.00006 -0.00002 0.00004 1.82111 A74 1.88239 0.00001 0.00005 0.00005 0.00010 1.88249 A75 1.94382 0.00001 -0.00007 0.00010 0.00003 1.94385 A76 1.90661 0.00000 -0.00001 -0.00006 -0.00007 1.90655 A77 1.99694 0.00000 0.00000 -0.00001 -0.00001 1.99693 A78 1.90844 -0.00001 -0.00003 -0.00006 -0.00009 1.90835 A79 1.85013 -0.00001 0.00000 -0.00006 -0.00006 1.85007 A80 1.94496 0.00000 -0.00016 -0.00002 -0.00018 1.94478 A81 1.89710 0.00001 0.00012 0.00004 0.00016 1.89726 A82 1.95625 0.00001 -0.00009 0.00003 -0.00005 1.95619 A83 1.94648 0.00000 0.00006 -0.00003 0.00003 1.94650 A84 1.86927 0.00000 0.00007 0.00004 0.00011 1.86938 A85 1.81157 0.00002 0.00002 0.00005 0.00008 1.81165 A86 1.93838 0.00000 -0.00015 0.00004 -0.00011 1.93827 A87 1.95680 0.00000 0.00018 -0.00001 0.00017 1.95697 A88 1.93519 -0.00001 -0.00004 -0.00003 -0.00007 1.93512 A89 1.96079 -0.00001 -0.00002 0.00000 -0.00002 1.96077 A90 1.86291 0.00000 0.00000 -0.00005 -0.00004 1.86286 A91 1.87971 0.00001 0.00001 0.00004 0.00005 1.87976 A92 1.89705 0.00001 0.00006 0.00003 0.00009 1.89714 D1 2.87422 0.00001 0.00026 0.00013 0.00039 2.87461 D2 -0.28463 0.00000 0.00031 0.00005 0.00036 -0.28427 D3 -1.29527 0.00001 0.00034 0.00016 0.00049 -1.29478 D4 1.82906 0.00001 0.00038 0.00008 0.00046 1.82952 D5 0.71588 0.00000 0.00027 0.00013 0.00040 0.71629 D6 -2.44296 0.00000 0.00032 0.00005 0.00037 -2.44260 D7 0.81443 0.00000 -0.00024 -0.00011 -0.00035 0.81408 D8 2.94554 0.00000 -0.00023 -0.00007 -0.00030 2.94524 D9 -1.29141 0.00000 -0.00025 -0.00012 -0.00037 -1.29179 D10 -1.30371 0.00000 -0.00030 -0.00012 -0.00042 -1.30413 D11 0.82740 0.00000 -0.00029 -0.00008 -0.00037 0.82703 D12 2.87363 0.00000 -0.00032 -0.00013 -0.00045 2.87318 D13 2.96580 0.00000 -0.00026 -0.00005 -0.00031 2.96549 D14 -1.18628 0.00000 -0.00024 -0.00001 -0.00026 -1.18654 D15 0.85995 0.00000 -0.00027 -0.00006 -0.00033 0.85962 D16 3.12511 0.00000 0.00011 -0.00010 0.00001 3.12512 D17 -0.01762 0.00000 0.00009 -0.00011 -0.00002 -0.01764 D18 0.00017 0.00000 0.00007 -0.00002 0.00005 0.00021 D19 3.14063 0.00000 0.00005 -0.00003 0.00001 3.14065 D20 -3.13072 0.00000 -0.00012 0.00014 0.00002 -3.13070 D21 0.05846 0.00000 -0.00021 0.00011 -0.00010 0.05836 D22 -0.00638 0.00000 -0.00008 0.00006 -0.00002 -0.00640 D23 -3.10039 0.00000 -0.00017 0.00003 -0.00014 -3.10052 D24 0.00401 0.00000 0.00001 -0.00003 -0.00002 0.00399 D25 3.13979 0.00000 0.00003 0.00001 0.00004 3.13983 D26 -3.13645 0.00000 0.00003 -0.00002 0.00001 -3.13644 D27 -0.00067 0.00000 0.00005 0.00002 0.00007 -0.00060 D28 -0.00185 0.00000 -0.00007 0.00004 -0.00002 -0.00187 D29 3.13708 0.00000 -0.00005 0.00002 -0.00003 3.13705 D30 -3.13776 0.00000 -0.00009 0.00000 -0.00008 -3.13784 D31 0.00117 0.00000 -0.00007 -0.00002 -0.00009 0.00108 D32 -0.00452 0.00000 0.00005 0.00000 0.00005 -0.00447 D33 3.13275 0.00000 0.00005 0.00008 0.00014 3.13289 D34 3.13987 0.00000 0.00003 0.00002 0.00005 3.13993 D35 -0.00604 0.00000 0.00004 0.00010 0.00014 -0.00590 D36 3.13700 0.00000 0.00003 -0.00001 0.00002 3.13702 D37 -0.00734 0.00000 0.00005 -0.00003 0.00002 -0.00732 D38 0.00865 0.00000 0.00003 -0.00006 -0.00003 0.00862 D39 3.10294 0.00000 0.00011 -0.00002 0.00009 3.10303 D40 -3.12856 0.00000 0.00002 -0.00014 -0.00012 -3.12867 D41 -0.03426 0.00000 0.00011 -0.00011 0.00000 -0.03426 D42 -0.36309 0.00000 0.00008 -0.00017 -0.00010 -0.36319 D43 -2.59794 0.00000 0.00010 -0.00010 0.00000 -2.59794 D44 1.64319 0.00000 0.00013 -0.00008 0.00005 1.64324 D45 2.82695 0.00000 -0.00001 -0.00021 -0.00022 2.82673 D46 0.59210 0.00000 0.00001 -0.00013 -0.00012 0.59197 D47 -1.44996 0.00000 0.00004 -0.00011 -0.00007 -1.45003 D48 0.88747 0.00000 -0.00001 0.00007 0.00006 0.88753 D49 -1.15070 0.00000 -0.00007 0.00001 -0.00006 -1.15076 D50 3.07197 -0.00001 -0.00004 -0.00003 -0.00008 3.07190 D51 -3.13552 0.00001 -0.00003 0.00002 -0.00001 -3.13554 D52 1.10949 0.00000 -0.00010 -0.00005 -0.00014 1.10935 D53 -0.95102 -0.00001 -0.00006 -0.00009 -0.00015 -0.95117 D54 -1.12868 0.00000 -0.00007 0.00000 -0.00007 -1.12874 D55 3.11634 0.00000 -0.00014 -0.00006 -0.00019 3.11615 D56 1.05583 -0.00001 -0.00011 -0.00010 -0.00021 1.05562 D57 -3.13284 -0.00001 0.00000 -0.00016 -0.00016 -3.13300 D58 -1.02661 0.00000 0.00006 -0.00013 -0.00007 -1.02669 D59 0.99819 0.00000 0.00008 -0.00015 -0.00007 0.99812 D60 0.91335 -0.00001 0.00003 -0.00010 -0.00008 0.91328 D61 3.01958 0.00000 0.00009 -0.00007 0.00001 3.01959 D62 -1.23880 0.00000 0.00011 -0.00010 0.00001 -1.23879 D63 -1.08730 -0.00001 0.00002 -0.00015 -0.00013 -1.08742 D64 1.01893 0.00000 0.00008 -0.00012 -0.00004 1.01889 D65 3.04374 0.00000 0.00010 -0.00014 -0.00004 3.04369 D66 -1.13297 0.00000 0.00008 0.00008 0.00016 -1.13281 D67 3.03042 0.00000 0.00003 0.00005 0.00009 3.03051 D68 0.98188 0.00000 0.00011 0.00010 0.00021 0.98209 D69 0.91756 0.00000 0.00009 0.00010 0.00019 0.91775 D70 -1.20224 0.00000 0.00004 0.00007 0.00012 -1.20212 D71 3.03240 0.00000 0.00012 0.00012 0.00024 3.03265 D72 3.02360 0.00000 0.00009 0.00015 0.00023 3.02383 D73 0.90380 0.00000 0.00004 0.00012 0.00016 0.90396 D74 -1.14474 0.00000 0.00011 0.00017 0.00029 -1.14446 D75 1.04585 0.00000 0.00002 0.00018 0.00019 1.04604 D76 -3.07507 0.00000 0.00001 0.00001 0.00002 -3.07505 D77 -0.97145 0.00000 0.00007 0.00010 0.00016 -0.97129 D78 -3.10229 0.00000 0.00004 0.00009 0.00013 -3.10216 D79 -0.94003 0.00000 0.00004 -0.00008 -0.00003 -0.94007 D80 1.16359 0.00000 0.00009 0.00001 0.00011 1.16369 D81 -1.01071 0.00000 0.00007 0.00016 0.00022 -1.01048 D82 1.15155 0.00000 0.00007 -0.00001 0.00005 1.15161 D83 -3.02801 0.00000 0.00012 0.00007 0.00019 -3.02782 D84 -1.05060 0.00000 0.00000 -0.00008 -0.00007 -1.05067 D85 1.09707 0.00000 0.00005 -0.00013 -0.00008 1.09699 D86 3.12201 0.00000 0.00001 -0.00007 -0.00006 3.12194 D87 2.92158 0.00000 -0.00002 0.00006 0.00005 2.92163 D88 -1.21393 0.00000 0.00003 0.00001 0.00004 -1.21389 D89 0.81100 0.00000 -0.00001 0.00007 0.00006 0.81106 D90 0.97039 0.00000 0.00002 0.00000 0.00002 0.97041 D91 3.11806 0.00000 0.00007 -0.00006 0.00001 3.11807 D92 -1.14019 0.00000 0.00002 0.00000 0.00003 -1.14016 D93 -2.80296 0.00000 -0.00031 0.00015 -0.00016 -2.80313 D94 -0.72261 0.00000 -0.00042 0.00017 -0.00025 -0.72286 D95 1.35981 0.00000 -0.00040 0.00013 -0.00027 1.35954 D96 -0.57031 0.00000 -0.00032 -0.00002 -0.00034 -0.57065 D97 1.51004 0.00000 -0.00042 -0.00001 -0.00043 1.50962 D98 -2.69072 0.00000 -0.00040 -0.00005 -0.00045 -2.69117 D99 1.37653 0.00000 -0.00039 0.00006 -0.00033 1.37620 D100 -2.82630 0.00000 -0.00050 0.00008 -0.00042 -2.82672 D101 -0.74388 0.00000 -0.00048 0.00004 -0.00045 -0.74433 D102 0.95569 0.00000 -0.00002 -0.00004 -0.00006 0.95564 D103 3.10129 0.00000 0.00001 -0.00002 -0.00001 3.10128 D104 -1.14361 0.00000 0.00001 -0.00006 -0.00005 -1.14366 D105 -1.22634 0.00001 -0.00005 0.00010 0.00005 -1.22629 D106 0.91926 0.00001 -0.00003 0.00012 0.00009 0.91936 D107 2.95755 0.00001 -0.00003 0.00008 0.00005 2.95760 D108 2.88526 0.00000 0.00006 -0.00007 -0.00002 2.88524 D109 -1.25232 0.00000 0.00008 -0.00005 0.00003 -1.25230 D110 0.78596 0.00000 0.00008 -0.00010 -0.00001 0.78594 D111 0.96059 0.00000 0.00074 0.00012 0.00086 0.96145 D112 3.03671 0.00000 0.00063 0.00017 0.00080 3.03751 D113 -1.15294 0.00000 0.00072 0.00019 0.00091 -1.15203 D114 3.09034 0.00000 0.00079 0.00004 0.00083 3.09117 D115 -1.11672 0.00000 0.00069 0.00008 0.00077 -1.11596 D116 0.97681 0.00001 0.00077 0.00011 0.00088 0.97769 D117 -0.96145 0.00000 0.00070 0.00015 0.00086 -0.96059 D118 1.11468 0.00000 0.00059 0.00020 0.00079 1.11547 D119 -3.07497 0.00001 0.00068 0.00022 0.00090 -3.07407 D120 -0.73373 0.00000 0.00037 -0.00012 0.00025 -0.73348 D121 1.29231 0.00000 0.00041 -0.00017 0.00024 1.29255 D122 -2.89675 0.00001 0.00037 -0.00015 0.00022 -2.89653 D123 -2.75427 0.00000 0.00031 -0.00009 0.00023 -2.75405 D124 -0.72823 0.00000 0.00036 -0.00014 0.00022 -0.72801 D125 1.36590 0.00000 0.00031 -0.00012 0.00019 1.36609 D126 1.34792 -0.00001 0.00038 -0.00022 0.00016 1.34808 D127 -2.90922 0.00000 0.00042 -0.00027 0.00015 -2.90908 D128 -0.81509 0.00000 0.00038 -0.00026 0.00012 -0.81497 D129 -0.92178 0.00000 0.00001 0.00013 0.00014 -0.92165 D130 -3.04919 0.00000 0.00001 0.00012 0.00013 -3.04906 D131 1.21946 -0.00001 -0.00005 0.00008 0.00003 1.21949 D132 -3.07669 0.00001 0.00004 0.00013 0.00017 -3.07652 D133 1.07909 0.00000 0.00004 0.00012 0.00016 1.07924 D134 -0.93544 0.00000 -0.00002 0.00008 0.00006 -0.93538 D135 1.17744 0.00001 0.00000 0.00018 0.00018 1.17762 D136 -0.94997 0.00000 0.00000 0.00017 0.00017 -0.94980 D137 -2.96450 0.00000 -0.00006 0.00014 0.00007 -2.96443 D138 0.39965 0.00000 -0.00056 0.00010 -0.00046 0.39919 D139 2.53240 0.00000 -0.00076 0.00009 -0.00067 2.53173 D140 -1.69478 0.00001 -0.00069 0.00015 -0.00054 -1.69532 D141 -1.60943 -0.00001 -0.00064 0.00007 -0.00057 -1.61000 D142 0.52332 -0.00001 -0.00084 0.00006 -0.00078 0.52254 D143 2.57933 0.00000 -0.00078 0.00013 -0.00065 2.57868 D144 2.52803 0.00000 -0.00060 0.00021 -0.00040 2.52764 D145 -1.62240 0.00000 -0.00080 0.00019 -0.00061 -1.62301 D146 0.43361 0.00001 -0.00074 0.00026 -0.00048 0.43313 D147 -3.11333 -0.00001 0.00043 -0.00104 -0.00061 -3.11395 D148 1.11006 0.00000 0.00040 -0.00109 -0.00068 1.10938 D149 -1.03467 0.00000 0.00043 -0.00095 -0.00052 -1.03519 D150 0.10412 0.00000 0.00054 -0.00005 0.00049 0.10461 D151 -1.97842 0.00000 0.00072 -0.00011 0.00061 -1.97781 D152 2.22186 0.00000 0.00076 -0.00003 0.00073 2.22259 D153 -2.02142 0.00001 0.00078 0.00000 0.00078 -2.02063 D154 2.17923 0.00001 0.00097 -0.00006 0.00091 2.18014 D155 0.09632 0.00001 0.00101 0.00002 0.00102 0.09735 D156 2.16602 0.00000 0.00072 -0.00006 0.00066 2.16668 D157 0.08348 0.00000 0.00090 -0.00012 0.00078 0.08426 D158 -1.99943 0.00001 0.00094 -0.00004 0.00090 -1.99853 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001616 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-9.389601D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5185 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5315 -DE/DX = 0.0 ! ! R3 R(1,43) 1.1012 -DE/DX = 0.0 ! ! R4 R(1,44) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4026 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3887 -DE/DX = 0.0 ! ! R8 R(3,42) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R10 R(4,41) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R12 R(5,39) 1.3707 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4039 -DE/DX = 0.0 ! ! R14 R(6,38) 1.0874 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5326 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5531 -DE/DX = 0.0 ! ! R17 R(8,17) 1.5481 -DE/DX = 0.0 ! ! R18 R(8,37) 1.1047 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5331 -DE/DX = 0.0 ! ! R20 R(9,13) 1.1011 -DE/DX = 0.0 ! ! R21 R(9,14) 1.531 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R23 R(10,12) 1.1 -DE/DX = 0.0 ! ! R24 R(14,15) 1.551 -DE/DX = 0.0 ! ! R25 R(14,28) 1.5438 -DE/DX = 0.0 ! ! R26 R(14,36) 1.1041 -DE/DX = 0.0 ! ! R27 R(15,16) 1.5368 -DE/DX = 0.0 ! ! R28 R(15,22) 1.5446 -DE/DX = 0.0 ! ! R29 R(15,26) 1.543 -DE/DX = 0.0 ! ! R30 R(16,17) 1.5434 -DE/DX = 0.0 ! ! R31 R(16,20) 1.0973 -DE/DX = 0.0 ! ! R32 R(16,21) 1.1005 -DE/DX = 0.0 ! ! R33 R(17,18) 1.0959 -DE/DX = 0.0 ! ! R34 R(17,19) 1.0974 -DE/DX = 0.0 ! ! R35 R(22,23) 1.0946 -DE/DX = 0.0 ! ! R36 R(22,24) 1.0937 -DE/DX = 0.0 ! ! R37 R(22,25) 1.0936 -DE/DX = 0.0 ! ! R38 R(26,27) 1.557 -DE/DX = 0.0 ! ! R39 R(26,33) 1.103 -DE/DX = 0.0 ! ! R40 R(26,34) 1.4234 -DE/DX = 0.0 ! ! R41 R(27,28) 1.5591 -DE/DX = 0.0 ! ! R42 R(27,31) 1.096 -DE/DX = 0.0 ! ! R43 R(27,32) 1.0953 -DE/DX = 0.0 ! ! R44 R(28,29) 1.0964 -DE/DX = 0.0 ! ! R45 R(28,30) 1.0946 -DE/DX = 0.0 ! ! R46 R(34,35) 0.9693 -DE/DX = 0.0 ! ! R47 R(39,40) 0.9698 -DE/DX = 0.0 ! ! A1 A(2,1,10) 113.2487 -DE/DX = 0.0 ! ! A2 A(2,1,43) 109.0858 -DE/DX = 0.0 ! ! A3 A(2,1,44) 109.6006 -DE/DX = 0.0 ! ! A4 A(10,1,43) 108.6332 -DE/DX = 0.0 ! ! A5 A(10,1,44) 110.327 -DE/DX = 0.0 ! ! A6 A(43,1,44) 105.6524 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8487 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.2788 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8653 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.3867 -DE/DX = 0.0 ! ! A11 A(2,3,42) 118.6925 -DE/DX = 0.0 ! ! A12 A(4,3,42) 118.9207 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.6531 -DE/DX = 0.0 ! ! A14 A(3,4,41) 121.7825 -DE/DX = 0.0 ! ! A15 A(5,4,41) 119.5635 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8725 -DE/DX = 0.0 ! ! A17 A(4,5,39) 117.6204 -DE/DX = 0.0 ! ! A18 A(6,5,39) 122.5069 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.6424 -DE/DX = 0.0 ! ! A20 A(5,6,38) 118.3968 -DE/DX = 0.0 ! ! A21 A(7,6,38) 119.9603 -DE/DX = 0.0 ! ! A22 A(2,7,6) 118.5782 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.9788 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.3863 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.832 -DE/DX = 0.0 ! ! A26 A(7,8,17) 114.342 -DE/DX = 0.0 ! ! A27 A(7,8,37) 106.5529 -DE/DX = 0.0 ! ! A28 A(9,8,17) 111.5904 -DE/DX = 0.0 ! ! A29 A(9,8,37) 105.6294 -DE/DX = 0.0 ! ! A30 A(17,8,37) 106.2048 -DE/DX = 0.0 ! ! A31 A(8,9,10) 109.4206 -DE/DX = 0.0 ! ! A32 A(8,9,13) 108.4512 -DE/DX = 0.0 ! ! A33 A(8,9,14) 108.5412 -DE/DX = 0.0 ! ! A34 A(10,9,13) 107.3272 -DE/DX = 0.0 ! ! A35 A(10,9,14) 114.1554 -DE/DX = 0.0 ! ! A36 A(13,9,14) 108.8078 -DE/DX = 0.0 ! ! A37 A(1,10,9) 110.06 -DE/DX = 0.0 ! ! A38 A(1,10,11) 109.6769 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.1947 -DE/DX = 0.0 ! ! A40 A(9,10,11) 110.7667 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.3355 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.7541 -DE/DX = 0.0 ! ! A43 A(9,14,15) 112.9036 -DE/DX = 0.0 ! ! A44 A(9,14,28) 120.4392 -DE/DX = 0.0 ! ! A45 A(9,14,36) 106.2135 -DE/DX = 0.0 ! ! A46 A(15,14,28) 104.2207 -DE/DX = 0.0 ! ! A47 A(15,14,36) 105.8601 -DE/DX = 0.0 ! ! A48 A(28,14,36) 106.205 -DE/DX = 0.0 ! ! A49 A(14,15,16) 108.4559 -DE/DX = 0.0 ! ! A50 A(14,15,22) 113.6138 -DE/DX = 0.0 ! ! A51 A(14,15,26) 99.5142 -DE/DX = 0.0 ! ! A52 A(16,15,22) 110.3177 -DE/DX = 0.0 ! ! A53 A(16,15,26) 115.3713 -DE/DX = 0.0 ! ! A54 A(22,15,26) 109.2818 -DE/DX = 0.0 ! ! A55 A(15,16,17) 111.9004 -DE/DX = 0.0 ! ! A56 A(15,16,20) 110.7776 -DE/DX = 0.0 ! ! A57 A(15,16,21) 108.8117 -DE/DX = 0.0 ! ! A58 A(17,16,20) 109.8351 -DE/DX = 0.0 ! ! A59 A(17,16,21) 108.8194 -DE/DX = 0.0 ! ! A60 A(20,16,21) 106.5253 -DE/DX = 0.0 ! ! A61 A(8,17,16) 112.9618 -DE/DX = 0.0 ! ! A62 A(8,17,18) 110.0542 -DE/DX = 0.0 ! ! A63 A(8,17,19) 109.2732 -DE/DX = 0.0 ! ! A64 A(16,17,18) 107.9101 -DE/DX = 0.0 ! ! A65 A(16,17,19) 110.3981 -DE/DX = 0.0 ! ! A66 A(18,17,19) 106.0043 -DE/DX = 0.0 ! ! A67 A(15,22,23) 112.3705 -DE/DX = 0.0 ! ! A68 A(15,22,24) 109.4604 -DE/DX = 0.0 ! ! A69 A(15,22,25) 112.1958 -DE/DX = 0.0 ! ! A70 A(23,22,24) 107.175 -DE/DX = 0.0 ! ! A71 A(23,22,25) 107.3638 -DE/DX = 0.0 ! ! A72 A(24,22,25) 108.0588 -DE/DX = 0.0 ! ! A73 A(15,26,27) 104.3396 -DE/DX = 0.0 ! ! A74 A(15,26,33) 107.8531 -DE/DX = 0.0 ! ! A75 A(15,26,34) 111.3728 -DE/DX = 0.0 ! ! A76 A(27,26,33) 109.2409 -DE/DX = 0.0 ! ! A77 A(27,26,34) 114.4161 -DE/DX = 0.0 ! ! A78 A(33,26,34) 109.3455 -DE/DX = 0.0 ! ! A79 A(26,27,28) 106.0048 -DE/DX = 0.0 ! ! A80 A(26,27,31) 111.4379 -DE/DX = 0.0 ! ! A81 A(26,27,32) 108.6957 -DE/DX = 0.0 ! ! A82 A(28,27,31) 112.0848 -DE/DX = 0.0 ! ! A83 A(28,27,32) 111.5249 -DE/DX = 0.0 ! ! A84 A(31,27,32) 107.1014 -DE/DX = 0.0 ! ! A85 A(14,28,27) 103.7955 -DE/DX = 0.0 ! ! A86 A(14,28,29) 111.061 -DE/DX = 0.0 ! ! A87 A(14,28,30) 112.1166 -DE/DX = 0.0 ! ! A88 A(27,28,29) 110.8782 -DE/DX = 0.0 ! ! A89 A(27,28,30) 112.3452 -DE/DX = 0.0 ! ! A90 A(29,28,30) 106.7367 -DE/DX = 0.0 ! ! A91 A(26,34,35) 107.6993 -DE/DX = 0.0 ! ! A92 A(5,39,40) 108.6931 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 164.6805 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -16.3081 -DE/DX = 0.0 ! ! D3 D(43,1,2,3) -74.2138 -DE/DX = 0.0 ! ! D4 D(43,1,2,7) 104.7977 -DE/DX = 0.0 ! ! D5 D(44,1,2,3) 41.017 -DE/DX = 0.0 ! ! D6 D(44,1,2,7) -139.9715 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 46.6635 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 168.7669 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -73.9926 -DE/DX = 0.0 ! ! D10 D(43,1,10,9) -74.6971 -DE/DX = 0.0 ! ! D11 D(43,1,10,11) 47.4063 -DE/DX = 0.0 ! ! D12 D(43,1,10,12) 164.6468 -DE/DX = 0.0 ! ! D13 D(44,1,10,9) 169.9278 -DE/DX = 0.0 ! ! D14 D(44,1,10,11) -67.9687 -DE/DX = 0.0 ! ! D15 D(44,1,10,12) 49.2717 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.0554 -DE/DX = 0.0 ! ! D17 D(1,2,3,42) -1.0093 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.0097 -DE/DX = 0.0 ! ! D19 D(7,2,3,42) 179.9451 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -179.3769 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 3.3497 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.3657 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -177.639 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.23 -DE/DX = 0.0 ! ! D25 D(2,3,4,41) 179.8968 -DE/DX = 0.0 ! ! D26 D(42,3,4,5) -179.7052 -DE/DX = 0.0 ! ! D27 D(42,3,4,41) -0.0384 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1059 -DE/DX = 0.0 ! ! D29 D(3,4,5,39) 179.7413 -DE/DX = 0.0 ! ! D30 D(41,4,5,6) -179.7804 -DE/DX = 0.0 ! ! D31 D(41,4,5,39) 0.0669 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.259 -DE/DX = 0.0 ! ! D33 D(4,5,6,38) 179.4934 -DE/DX = 0.0 ! ! D34 D(39,5,6,7) 179.9015 -DE/DX = 0.0 ! ! D35 D(39,5,6,38) -0.3462 -DE/DX = 0.0 ! ! D36 D(4,5,39,40) 179.7366 -DE/DX = 0.0 ! ! D37 D(6,5,39,40) -0.4204 -DE/DX = 0.0 ! ! D38 D(5,6,7,2) 0.4955 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 177.7855 -DE/DX = 0.0 ! ! D40 D(38,6,7,2) -179.2531 -DE/DX = 0.0 ! ! D41 D(38,6,7,8) -1.9631 -DE/DX = 0.0 ! ! D42 D(2,7,8,9) -20.8035 -DE/DX = 0.0 ! ! D43 D(2,7,8,17) -148.8511 -DE/DX = 0.0 ! ! D44 D(2,7,8,37) 94.1479 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 161.9723 -DE/DX = 0.0 ! ! D46 D(6,7,8,17) 33.9247 -DE/DX = 0.0 ! ! D47 D(6,7,8,37) -83.0763 -DE/DX = 0.0 ! ! D48 D(7,8,9,10) 50.8483 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) -65.9302 -DE/DX = 0.0 ! ! D50 D(7,8,9,14) 176.011 -DE/DX = 0.0 ! ! D51 D(17,8,9,10) -179.6523 -DE/DX = 0.0 ! ! D52 D(17,8,9,13) 63.5693 -DE/DX = 0.0 ! ! D53 D(17,8,9,14) -54.4895 -DE/DX = 0.0 ! ! D54 D(37,8,9,10) -64.6684 -DE/DX = 0.0 ! ! D55 D(37,8,9,13) 178.5531 -DE/DX = 0.0 ! ! D56 D(37,8,9,14) 60.4944 -DE/DX = 0.0 ! ! D57 D(7,8,17,16) -179.4984 -DE/DX = 0.0 ! ! D58 D(7,8,17,18) -58.8207 -DE/DX = 0.0 ! ! D59 D(7,8,17,19) 57.1922 -DE/DX = 0.0 ! ! D60 D(9,8,17,16) 52.3313 -DE/DX = 0.0 ! ! D61 D(9,8,17,18) 173.009 -DE/DX = 0.0 ! ! D62 D(9,8,17,19) -70.978 -DE/DX = 0.0 ! ! D63 D(37,8,17,16) -62.2975 -DE/DX = 0.0 ! ! D64 D(37,8,17,18) 58.3802 -DE/DX = 0.0 ! ! D65 D(37,8,17,19) 174.3932 -DE/DX = 0.0 ! ! D66 D(8,9,10,1) -64.9142 -DE/DX = 0.0 ! ! D67 D(8,9,10,11) 173.6303 -DE/DX = 0.0 ! ! D68 D(8,9,10,12) 56.2575 -DE/DX = 0.0 ! ! D69 D(13,9,10,1) 52.5722 -DE/DX = 0.0 ! ! D70 D(13,9,10,11) -68.8832 -DE/DX = 0.0 ! ! D71 D(13,9,10,12) 173.7439 -DE/DX = 0.0 ! ! D72 D(14,9,10,1) 173.2394 -DE/DX = 0.0 ! ! D73 D(14,9,10,11) 51.784 -DE/DX = 0.0 ! ! D74 D(14,9,10,12) -65.5889 -DE/DX = 0.0 ! ! D75 D(8,9,14,15) 59.9229 -DE/DX = 0.0 ! ! D76 D(8,9,14,28) -176.1886 -DE/DX = 0.0 ! ! D77 D(8,9,14,36) -55.6602 -DE/DX = 0.0 ! ! D78 D(10,9,14,15) -177.7483 -DE/DX = 0.0 ! ! D79 D(10,9,14,28) -53.8598 -DE/DX = 0.0 ! ! D80 D(10,9,14,36) 66.6686 -DE/DX = 0.0 ! ! D81 D(13,9,14,15) -57.9092 -DE/DX = 0.0 ! ! D82 D(13,9,14,28) 65.9792 -DE/DX = 0.0 ! ! D83 D(13,9,14,36) -173.4924 -DE/DX = 0.0 ! ! D84 D(9,14,15,16) -60.195 -DE/DX = 0.0 ! ! D85 D(9,14,15,22) 62.8576 -DE/DX = 0.0 ! ! D86 D(9,14,15,26) 178.8777 -DE/DX = 0.0 ! ! D87 D(28,14,15,16) 167.3944 -DE/DX = 0.0 ! ! D88 D(28,14,15,22) -69.553 -DE/DX = 0.0 ! ! D89 D(28,14,15,26) 46.4671 -DE/DX = 0.0 ! ! D90 D(36,14,15,16) 55.5993 -DE/DX = 0.0 ! ! D91 D(36,14,15,22) 178.6519 -DE/DX = 0.0 ! ! D92 D(36,14,15,26) -65.328 -DE/DX = 0.0 ! ! D93 D(9,14,28,27) -160.598 -DE/DX = 0.0 ! ! D94 D(9,14,28,29) -41.4025 -DE/DX = 0.0 ! ! D95 D(9,14,28,30) 77.9114 -DE/DX = 0.0 ! ! D96 D(15,14,28,27) -32.6763 -DE/DX = 0.0 ! ! D97 D(15,14,28,29) 86.5192 -DE/DX = 0.0 ! ! D98 D(15,14,28,30) -154.1669 -DE/DX = 0.0 ! ! D99 D(36,14,28,27) 78.8694 -DE/DX = 0.0 ! ! D100 D(36,14,28,29) -161.9351 -DE/DX = 0.0 ! ! D101 D(36,14,28,30) -42.6212 -DE/DX = 0.0 ! ! D102 D(14,15,16,17) 54.7572 -DE/DX = 0.0 ! ! D103 D(14,15,16,20) 177.6911 -DE/DX = 0.0 ! ! D104 D(14,15,16,21) -65.524 -DE/DX = 0.0 ! ! D105 D(22,15,16,17) -70.2639 -DE/DX = 0.0 ! ! D106 D(22,15,16,20) 52.67 -DE/DX = 0.0 ! ! D107 D(22,15,16,21) 169.4549 -DE/DX = 0.0 ! ! D108 D(26,15,16,17) 165.3132 -DE/DX = 0.0 ! ! D109 D(26,15,16,20) -71.7529 -DE/DX = 0.0 ! ! D110 D(26,15,16,21) 45.032 -DE/DX = 0.0 ! ! D111 D(14,15,22,23) 55.0376 -DE/DX = 0.0 ! ! D112 D(14,15,22,24) 173.9907 -DE/DX = 0.0 ! ! D113 D(14,15,22,25) -66.0587 -DE/DX = 0.0 ! ! D114 D(16,15,22,23) 177.0632 -DE/DX = 0.0 ! ! D115 D(16,15,22,24) -63.9836 -DE/DX = 0.0 ! ! D116 D(16,15,22,25) 55.967 -DE/DX = 0.0 ! ! D117 D(26,15,22,23) -55.0868 -DE/DX = 0.0 ! ! D118 D(26,15,22,24) 63.8664 -DE/DX = 0.0 ! ! D119 D(26,15,22,25) -176.1831 -DE/DX = 0.0 ! ! D120 D(14,15,26,27) -42.0399 -DE/DX = 0.0 ! ! D121 D(14,15,26,33) 74.0437 -DE/DX = 0.0 ! ! D122 D(14,15,26,34) -165.9714 -DE/DX = 0.0 ! ! D123 D(16,15,26,27) -157.8082 -DE/DX = 0.0 ! ! D124 D(16,15,26,33) -41.7246 -DE/DX = 0.0 ! ! D125 D(16,15,26,34) 78.2602 -DE/DX = 0.0 ! ! D126 D(22,15,26,27) 77.2301 -DE/DX = 0.0 ! ! D127 D(22,15,26,33) -166.6863 -DE/DX = 0.0 ! ! D128 D(22,15,26,34) -46.7014 -DE/DX = 0.0 ! ! D129 D(15,16,17,8) -52.8144 -DE/DX = 0.0 ! ! D130 D(15,16,17,18) -174.7059 -DE/DX = 0.0 ! ! D131 D(15,16,17,19) 69.87 -DE/DX = 0.0 ! ! D132 D(20,16,17,8) -176.2813 -DE/DX = 0.0 ! ! D133 D(20,16,17,18) 61.8272 -DE/DX = 0.0 ! ! D134 D(20,16,17,19) -53.5969 -DE/DX = 0.0 ! ! D135 D(21,16,17,8) 67.4623 -DE/DX = 0.0 ! ! D136 D(21,16,17,18) -54.4293 -DE/DX = 0.0 ! ! D137 D(21,16,17,19) -169.8533 -DE/DX = 0.0 ! ! D138 D(15,26,27,28) 22.898 -DE/DX = 0.0 ! ! D139 D(15,26,27,31) 145.0956 -DE/DX = 0.0 ! ! D140 D(15,26,27,32) -97.1038 -DE/DX = 0.0 ! ! D141 D(33,26,27,28) -92.2136 -DE/DX = 0.0 ! ! D142 D(33,26,27,31) 29.984 -DE/DX = 0.0 ! ! D143 D(33,26,27,32) 147.7846 -DE/DX = 0.0 ! ! D144 D(34,26,27,28) 144.8457 -DE/DX = 0.0 ! ! D145 D(34,26,27,31) -92.9567 -DE/DX = 0.0 ! ! D146 D(34,26,27,32) 24.8439 -DE/DX = 0.0 ! ! D147 D(15,26,34,35) -178.3809 -DE/DX = 0.0 ! ! D148 D(27,26,34,35) 63.602 -DE/DX = 0.0 ! ! D149 D(33,26,34,35) -59.2822 -DE/DX = 0.0 ! ! D150 D(26,27,28,14) 5.9655 -DE/DX = 0.0 ! ! D151 D(26,27,28,29) -113.355 -DE/DX = 0.0 ! ! D152 D(26,27,28,30) 127.3031 -DE/DX = 0.0 ! ! D153 D(31,27,28,14) -115.8187 -DE/DX = 0.0 ! ! D154 D(31,27,28,29) 124.8608 -DE/DX = 0.0 ! ! D155 D(31,27,28,30) 5.5189 -DE/DX = 0.0 ! ! D156 D(32,27,28,14) 124.1037 -DE/DX = 0.0 ! ! D157 D(32,27,28,29) 4.7832 -DE/DX = 0.0 ! ! D158 D(32,27,28,30) -114.5587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034015 0.016919 -0.025952 2 6 0 0.037148 -0.015074 1.492192 3 6 0 1.266683 -0.059067 2.165614 4 6 0 1.355761 -0.071019 3.551416 5 6 0 0.176072 -0.042866 4.298622 6 6 0 -1.057347 -0.001440 3.648422 7 6 0 -1.151285 0.018437 2.247829 8 6 0 -2.522186 0.012908 1.562643 9 6 0 -2.431234 0.482336 0.084935 10 6 0 -1.332968 -0.309068 -0.634643 11 1 0 -1.324879 -0.076626 -1.706372 12 1 0 -1.541553 -1.385393 -0.545186 13 1 0 -2.132695 1.542111 0.073693 14 6 0 -3.816966 0.353094 -0.553114 15 6 0 -4.893855 1.208366 0.164065 16 6 0 -4.994239 0.739802 1.624267 17 6 0 -3.625119 0.775979 2.335904 18 1 0 -3.752653 0.342371 3.334241 19 1 0 -3.304178 1.813232 2.495286 20 1 0 -5.718713 1.348807 2.179576 21 1 0 -5.375504 -0.292386 1.640315 22 6 0 -4.617629 2.726968 0.105887 23 1 0 -4.488633 3.087947 -0.919354 24 1 0 -5.465810 3.268288 0.534561 25 1 0 -3.720091 3.005357 0.665278 26 6 0 -6.113397 0.878013 -0.721624 27 6 0 -5.555059 0.911386 -2.174668 28 6 0 -4.020433 0.665412 -2.051254 29 1 0 -3.456577 1.557745 -2.347834 30 1 0 -3.677078 -0.152155 -2.692998 31 1 0 -6.042844 0.162037 -2.808556 32 1 0 -5.770980 1.892377 -2.611297 33 1 0 -6.438348 -0.148100 -0.480571 34 8 0 -7.187548 1.781063 -0.483150 35 1 0 -7.929932 1.510791 -1.044667 36 1 0 -4.124033 -0.698198 -0.413042 37 1 0 -2.848656 -1.041586 1.520375 38 1 0 -1.960720 0.011382 4.253501 39 8 0 0.288461 -0.060825 5.664568 40 1 0 -0.601007 -0.033481 6.050000 41 1 0 2.312606 -0.106832 4.062455 42 1 0 2.183111 -0.085799 1.579012 43 1 0 0.340595 1.018580 -0.365640 44 1 0 0.796867 -0.672575 -0.410407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518484 0.000000 3 C 2.515593 1.402566 0.000000 4 C 3.814748 2.445869 1.388713 0.000000 5 C 4.327319 2.810004 2.395707 1.396702 0.000000 6 C 3.833071 2.418147 2.757381 2.416059 1.394918 7 C 2.564180 1.408717 2.420606 2.827123 2.443642 8 C 3.009620 2.560456 3.837223 4.358983 3.843083 9 C 2.511247 2.884562 4.277492 5.163722 4.982874 10 C 1.531474 2.546974 3.829116 4.980865 5.165769 11 H 2.163135 3.477027 4.659268 5.901711 6.189826 12 H 2.172210 2.919072 4.122350 5.186922 5.311788 13 H 2.651560 3.024100 4.300660 5.183249 5.068785 14 C 3.901405 4.378700 5.779692 6.616958 6.296068 15 C 5.073416 5.251239 6.600364 7.222788 6.660653 16 C 5.341266 5.089414 6.334855 6.685345 5.873403 17 C 4.420836 3.840548 4.965483 5.196541 4.355665 18 H 5.073033 4.228889 5.169195 5.129713 4.063659 19 H 4.552682 3.938700 4.950450 5.136229 4.336964 20 H 6.303344 5.955048 7.125872 7.344796 6.416821 21 H 5.668775 5.421775 6.667010 7.000803 6.160264 22 C 5.385122 5.577417 6.828587 7.441895 6.944824 23 H 5.539289 5.993912 7.248750 8.007733 7.667381 24 H 6.413552 6.479202 7.684926 8.172284 7.547365 25 H 4.847873 4.891179 6.042319 6.599860 6.137828 26 C 6.246287 6.597559 7.979965 8.657243 8.099895 27 C 6.054320 6.751071 8.143463 9.028432 8.698272 28 C 4.578312 5.429828 6.801503 7.799725 7.644164 29 H 4.466488 5.424543 6.730117 7.785411 7.741671 30 H 4.573175 5.597327 6.932211 8.020521 7.983824 31 H 6.685220 7.449436 8.844232 9.759248 9.446104 32 H 6.625656 7.362835 8.726724 9.624157 9.319848 33 H 6.490407 6.770638 8.147253 8.775591 8.161024 34 O 7.447966 7.702227 9.048538 9.627879 8.967439 35 H 8.166632 8.499311 9.866514 10.480945 9.832187 36 H 4.236813 4.627310 6.009806 6.792526 6.412498 37 H 3.438219 3.063068 4.279917 4.769093 4.226710 38 H 4.721516 3.408373 3.844524 3.390983 2.137957 39 O 5.696736 4.180188 3.633125 2.367413 1.370680 40 H 6.109254 4.602304 4.310147 3.173842 1.916055 41 H 4.682132 3.434004 2.166619 1.085355 2.150498 42 H 2.684227 2.148883 1.088420 2.138949 3.380285 43 H 1.101228 2.147570 2.902793 4.190598 4.786342 44 H 1.097794 2.151595 2.689425 4.046019 4.791333 6 7 8 9 10 6 C 0.000000 7 C 1.403880 0.000000 8 C 2.548810 1.532606 0.000000 9 C 3.849681 2.555696 1.553144 0.000000 10 C 4.302935 2.906702 2.519123 1.533070 0.000000 11 H 5.362000 3.959151 3.482531 2.178357 1.096675 12 H 4.442537 3.150236 2.712901 2.162637 1.099994 13 H 4.039507 2.830480 2.169594 1.101079 2.137327 14 C 5.039255 3.881125 2.503719 1.531033 2.572033 15 C 5.321951 4.445765 3.001658 2.568634 3.952272 16 C 4.488404 3.959481 2.577444 3.000804 4.428060 17 C 2.986727 2.588722 1.548118 2.564849 3.905821 18 H 2.735250 2.837664 2.182007 3.510516 4.693750 19 H 3.109824 2.813800 2.173132 2.888444 4.264538 20 H 5.070405 4.757724 3.518951 3.993220 5.468376 21 H 4.771125 4.278985 2.870655 3.418790 4.638730 22 C 5.715714 4.892811 3.725473 3.133550 4.533752 23 H 6.494814 5.530898 4.413965 3.468529 4.645320 24 H 6.310452 5.666740 4.507702 4.143953 5.589714 25 H 5.003017 4.245576 3.345892 2.891986 4.286440 26 C 6.740503 5.846287 4.343164 3.790174 4.926381 27 C 7.414246 6.304686 4.896231 3.879197 4.656956 28 C 6.458396 5.208906 3.966202 2.668778 3.190434 29 H 6.643979 5.366932 4.307139 2.850649 3.306014 30 H 6.862894 5.551621 4.412653 3.109922 3.123507 31 H 8.159319 7.036690 5.614682 4.638815 5.208721 32 H 8.061573 6.961633 5.613274 4.517940 5.333805 33 H 6.784193 5.951885 4.420065 4.095633 5.110241 34 O 7.604379 6.855769 5.392332 4.963057 6.218337 35 H 8.458390 7.682299 6.187523 5.706961 6.855651 36 H 5.136684 4.053520 2.641006 2.123018 2.826760 37 H 2.969727 2.129297 1.104684 2.134729 2.734593 38 H 1.087368 2.162858 2.748810 4.221388 4.938695 39 O 2.424782 3.708538 4.973023 6.230896 6.509279 40 H 2.444759 3.842135 4.881542 6.260815 6.730243 41 H 3.396926 3.912429 5.444135 6.218666 5.949272 42 H 3.845795 3.402408 4.706361 4.883362 4.160880 43 H 4.371199 3.171153 3.595159 2.858954 2.153096 44 H 4.512496 3.367345 3.921598 3.464076 2.172237 11 12 13 14 15 11 H 0.000000 12 H 1.763001 0.000000 13 H 2.538013 3.050040 0.000000 14 C 2.779417 2.863548 2.154858 0.000000 15 C 4.229341 4.297505 2.782724 1.550975 0.000000 16 C 5.022342 4.598264 3.352076 2.505295 1.536821 17 C 4.728428 4.160945 2.816361 2.926100 2.552162 18 H 5.610474 4.787911 3.833381 3.887901 3.478836 19 H 5.014291 4.752107 2.703700 3.418727 2.885745 20 H 6.036408 5.687605 4.163128 3.475008 2.182292 21 H 5.258748 4.546456 4.041720 2.767095 2.159527 22 C 4.688990 5.176646 2.753148 2.590487 1.544616 23 H 4.543486 5.369922 2.987674 2.839840 2.206995 24 H 5.775599 6.182427 3.781764 3.521375 2.169719 25 H 4.567317 5.048756 2.238501 2.920336 2.204112 26 C 4.981061 5.104497 4.113337 2.361680 1.543004 27 C 4.369198 4.902921 4.143129 2.441740 2.448481 28 C 2.817016 3.552308 2.974484 1.543816 2.442397 29 H 2.761662 3.947014 2.759837 2.191366 2.915043 30 H 2.551857 3.270235 3.593081 2.203168 3.390335 31 H 4.850873 5.270580 5.049874 3.174596 3.354319 32 H 4.946077 5.735909 4.535303 3.228573 2.989959 33 H 5.258827 5.051106 4.658612 2.669851 2.154302 34 O 6.270420 6.473605 5.091042 3.661259 2.451102 35 H 6.825282 7.031981 5.904208 4.300975 3.281808 36 H 3.145523 2.675612 3.036663 1.104140 2.135571 37 H 3.696612 2.468454 3.046471 2.679947 3.329369 38 H 5.994341 5.015384 4.454604 5.163909 5.172961 39 O 7.545454 6.607910 6.299943 7.462267 7.663078 40 H 7.790196 6.797704 6.367481 7.354790 7.390193 41 H 6.819939 6.141630 6.195961 7.686784 8.298208 42 H 4.806227 4.480433 4.852036 6.382750 7.332146 43 H 2.402258 3.058399 2.565982 4.214657 5.264606 44 H 2.556655 2.448363 3.704257 4.728616 6.020986 16 17 18 19 20 16 C 0.000000 17 C 1.543446 0.000000 18 H 2.150232 1.095882 0.000000 19 H 2.183399 1.097406 1.751687 0.000000 20 H 1.097322 2.176168 2.492299 2.478980 0.000000 21 H 1.100470 2.165432 2.430215 3.074898 1.761281 22 C 2.529060 3.124806 4.105698 2.875639 2.722481 23 H 3.498490 4.085041 5.115947 3.832440 3.760462 24 H 2.793399 3.583934 4.397056 3.261025 2.540559 25 H 2.770533 2.787496 3.770399 2.223302 3.005286 26 C 2.602849 3.943402 4.723353 4.372054 2.965533 27 C 3.843939 4.907979 5.824132 5.261964 4.379219 28 C 3.803063 4.406320 5.401816 4.743579 4.609892 29 H 4.337168 4.751523 5.818142 4.852248 5.065408 30 H 4.601009 5.114097 6.047965 5.560584 5.492098 31 H 4.591656 5.717324 6.558311 6.193341 5.137601 32 H 4.457775 5.506892 6.467270 5.671734 4.821894 33 H 2.702622 4.086651 4.691088 4.746111 3.136079 34 O 3.214970 4.652758 5.332992 4.894147 3.071552 35 H 4.041773 5.522647 6.163579 5.832696 3.912988 36 H 2.641161 3.158926 3.906768 3.929098 3.668092 37 H 2.790639 2.138113 2.454110 3.050892 3.792855 38 H 4.079914 2.651793 2.040984 2.853570 4.495817 39 O 6.698653 5.205416 4.682264 5.144268 7.086492 40 H 6.283754 4.857467 4.177258 4.832543 6.563674 41 H 7.749292 6.246351 6.125312 6.139293 8.376526 42 H 7.224819 5.920395 6.204631 5.878453 8.053421 43 H 5.700694 4.804590 5.558872 4.701143 6.580455 44 H 6.298541 5.403193 5.979184 5.607215 7.297039 21 22 23 24 25 21 H 0.000000 22 C 3.470641 0.000000 23 H 4.331870 1.094561 0.000000 24 H 3.729510 1.093709 1.761041 0.000000 25 H 3.816569 1.093615 1.763104 1.770241 0.000000 26 C 2.737348 2.518081 2.750048 2.776830 3.489556 27 C 4.004422 3.062033 2.729560 3.592057 3.977074 28 C 4.047379 3.043011 2.714606 3.943414 3.597929 29 H 4.796937 2.955651 2.333927 3.907836 3.353187 30 H 4.656385 4.124045 3.781891 5.031514 4.609745 31 H 4.521537 4.135708 3.813870 4.599804 5.054421 32 H 4.796436 3.067547 2.436488 3.447127 4.022538 33 H 2.376681 3.453254 3.803409 3.694324 4.318122 34 O 3.477326 2.801104 3.030241 2.492379 3.852407 35 H 4.121369 3.711363 3.787568 3.413892 4.783347 36 H 2.438675 3.499241 3.837210 4.293173 3.878435 37 H 2.638304 4.396823 5.069009 5.137737 4.227096 38 H 4.310657 5.624613 6.527941 6.060000 4.993457 39 O 6.951887 7.920887 8.722581 8.397119 7.103722 40 H 6.504474 7.686730 8.569063 8.061517 6.925204 41 H 8.062768 8.468354 9.015646 9.183748 7.590781 42 H 7.561686 7.505453 7.799144 8.417052 6.725916 43 H 6.198087 5.265446 5.283022 6.291732 4.636729 44 H 6.515226 6.414064 6.506694 7.459523 5.923444 26 27 28 29 30 26 C 0.000000 27 C 1.556981 0.000000 28 C 2.488697 1.559106 0.000000 29 H 3.188305 2.202589 1.096427 0.000000 30 H 3.298971 2.219595 1.094598 1.758271 0.000000 31 H 2.207460 1.096025 2.217440 2.974735 2.389335 32 H 2.171877 1.095268 2.209865 2.353265 2.927664 33 H 1.102999 2.184644 2.995857 3.909928 3.538285 34 O 1.423437 2.506510 3.705974 4.176969 4.576479 35 H 1.950530 2.697445 4.124569 4.659545 4.854808 36 H 2.556801 2.782431 2.133989 3.046014 2.386657 37 H 4.401131 4.979163 4.128371 4.699908 4.385189 38 H 6.538168 7.419611 6.664841 6.943086 7.157267 39 O 9.091130 9.825759 8.867238 8.991311 9.251094 40 H 8.779075 9.647827 8.821068 9.011654 9.269105 41 H 9.739345 10.091512 8.836356 8.783285 9.028538 42 H 8.663365 8.658161 7.226832 7.065934 7.252329 43 H 6.465330 6.167886 4.688773 4.317211 4.788414 44 H 7.088929 6.780008 5.262031 5.178777 5.049479 31 32 33 34 35 31 H 0.000000 32 H 1.762639 0.000000 33 H 2.381621 3.024718 0.000000 34 O 3.055995 2.558919 2.069535 0.000000 35 H 2.914025 2.694627 2.301075 0.969270 0.000000 36 H 3.187528 3.775691 2.379753 3.941672 4.445611 37 H 5.512821 5.849687 4.205710 5.550446 6.238064 38 H 8.158375 8.073516 6.518130 7.272369 8.120979 39 O 10.579647 10.441349 9.111549 9.852802 10.725009 40 H 10.398357 10.269158 8.759912 9.452891 10.316600 41 H 10.821120 10.671465 9.860019 10.699514 11.558935 42 H 9.326227 9.205402 8.864272 9.774811 10.569126 43 H 6.888382 6.569463 6.879566 7.567571 8.312940 44 H 7.295845 7.386441 7.254539 8.353234 9.018115 36 37 38 39 40 36 H 0.000000 37 H 2.341496 0.000000 38 H 5.192306 3.060579 0.000000 39 O 7.537485 5.289398 2.656152 0.000000 40 H 7.390836 5.156132 2.253496 0.969773 0.000000 41 H 7.861940 5.828770 4.279228 2.581868 3.527727 42 H 6.642542 5.122074 4.932917 4.503564 5.267237 43 H 4.783563 4.239418 5.258038 6.126275 6.569162 44 H 4.920967 4.141730 5.461146 6.126829 6.640734 41 42 43 44 41 H 0.000000 42 H 2.486906 0.000000 43 H 4.976284 2.897617 0.000000 44 H 4.756472 2.494747 1.752196 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.580414 2.445909 0.201409 2 6 0 2.469220 1.218720 0.102298 3 6 0 3.845668 1.359718 0.331864 4 6 0 4.722558 0.284159 0.279323 5 6 0 4.212676 -0.981748 -0.017787 6 6 0 2.847061 -1.143323 -0.251849 7 6 0 1.956336 -0.059845 -0.192161 8 6 0 0.469281 -0.260689 -0.503944 9 6 0 -0.397820 0.907437 0.040001 10 6 0 0.196965 2.242368 -0.423133 11 1 0 -0.459037 3.076850 -0.147457 12 1 0 0.271401 2.246719 -1.520597 13 1 0 -0.352427 0.892246 1.140039 14 6 0 -1.847665 0.682183 -0.397345 15 6 0 -2.438020 -0.650388 0.132994 16 6 0 -1.588730 -1.809654 -0.411641 17 6 0 -0.093113 -1.636791 -0.071826 18 1 0 0.460520 -2.441727 -0.568339 19 1 0 0.073028 -1.774311 1.004179 20 1 0 -1.949527 -2.771383 -0.025609 21 1 0 -1.701973 -1.849113 -1.505557 22 6 0 -2.517947 -0.721865 1.673884 23 1 0 -3.073307 0.118756 2.101663 24 1 0 -3.038763 -1.636992 1.969676 25 1 0 -1.528199 -0.729644 2.138999 26 6 0 -3.864111 -0.546239 -0.446901 27 6 0 -4.268752 0.938647 -0.211168 28 6 0 -2.933315 1.732018 -0.077069 29 1 0 -2.813078 2.125750 0.939135 30 1 0 -2.889315 2.590336 -0.754933 31 1 0 -4.893299 1.318165 -1.027978 32 1 0 -4.865585 0.998648 0.705238 33 1 0 -3.803091 -0.738592 -1.531282 34 8 0 -4.738362 -1.496531 0.152099 35 1 0 -5.607342 -1.402567 -0.266861 36 1 0 -1.826590 0.586362 -1.497118 37 1 0 0.369702 -0.218390 -1.603317 38 1 0 2.477216 -2.137904 -0.489320 39 8 0 5.097643 -2.027177 -0.069503 40 1 0 4.608896 -2.838027 -0.279522 41 1 0 5.786450 0.404765 0.457040 42 1 0 4.239050 2.348990 0.558243 43 1 0 1.451841 2.712683 1.262071 44 1 0 2.084950 3.304342 -0.260854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051526 0.1861228 0.1591411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17110 -19.14092 -10.23905 -10.22723 -10.18960 Alpha occ. eigenvalues -- -10.18902 -10.18451 -10.18174 -10.18069 -10.17990 Alpha occ. eigenvalues -- -10.17942 -10.17938 -10.17919 -10.17892 -10.17813 Alpha occ. eigenvalues -- -10.17787 -10.17696 -10.17510 -10.17453 -10.16327 Alpha occ. eigenvalues -- -1.05045 -1.01379 -0.86326 -0.84387 -0.80239 Alpha occ. eigenvalues -- -0.78336 -0.75314 -0.73856 -0.71856 -0.70039 Alpha occ. eigenvalues -- -0.67868 -0.66714 -0.62695 -0.61385 -0.60154 Alpha occ. eigenvalues -- -0.57538 -0.56323 -0.54940 -0.52803 -0.52388 Alpha occ. eigenvalues -- -0.50268 -0.48657 -0.47590 -0.45717 -0.45108 Alpha occ. eigenvalues -- -0.44232 -0.42900 -0.41914 -0.41557 -0.41457 Alpha occ. eigenvalues -- -0.41360 -0.40885 -0.39617 -0.39205 -0.38114 Alpha occ. eigenvalues -- -0.37584 -0.36950 -0.36332 -0.35892 -0.35578 Alpha occ. eigenvalues -- -0.34648 -0.34130 -0.33137 -0.32833 -0.32412 Alpha occ. eigenvalues -- -0.31711 -0.30601 -0.30555 -0.30176 -0.28531 Alpha occ. eigenvalues -- -0.27436 -0.25870 -0.23639 -0.20557 Alpha virt. eigenvalues -- 0.00491 0.02078 0.06956 0.07220 0.08383 Alpha virt. eigenvalues -- 0.09265 0.10217 0.10677 0.11494 0.12085 Alpha virt. eigenvalues -- 0.13485 0.13984 0.14448 0.14962 0.16140 Alpha virt. eigenvalues -- 0.16388 0.16897 0.17676 0.18039 0.18139 Alpha virt. eigenvalues -- 0.18625 0.19163 0.20293 0.21022 0.21164 Alpha virt. eigenvalues -- 0.21422 0.21840 0.22753 0.23082 0.23720 Alpha virt. eigenvalues -- 0.24551 0.24596 0.25640 0.25816 0.26931 Alpha virt. eigenvalues -- 0.27409 0.28047 0.28663 0.29121 0.30973 Alpha virt. eigenvalues -- 0.31589 0.32108 0.33667 0.34861 0.35261 Alpha virt. eigenvalues -- 0.38591 0.40225 0.42015 0.48398 0.50401 Alpha virt. eigenvalues -- 0.51509 0.51754 0.52195 0.52869 0.53427 Alpha virt. eigenvalues -- 0.54612 0.55391 0.55678 0.56860 0.57365 Alpha virt. eigenvalues -- 0.58732 0.59851 0.60269 0.61146 0.61949 Alpha virt. eigenvalues -- 0.62574 0.62921 0.63402 0.64667 0.64994 Alpha virt. eigenvalues -- 0.65803 0.66498 0.66988 0.67446 0.68047 Alpha virt. eigenvalues -- 0.70054 0.70409 0.72348 0.73445 0.73767 Alpha virt. eigenvalues -- 0.74442 0.75910 0.76551 0.77158 0.78085 Alpha virt. eigenvalues -- 0.79155 0.80230 0.81603 0.82498 0.83620 Alpha virt. eigenvalues -- 0.83879 0.84345 0.84943 0.86217 0.86568 Alpha virt. eigenvalues -- 0.86982 0.87332 0.87709 0.88346 0.89376 Alpha virt. eigenvalues -- 0.89572 0.90240 0.90990 0.92134 0.92441 Alpha virt. eigenvalues -- 0.92788 0.93860 0.94324 0.95109 0.95494 Alpha virt. eigenvalues -- 0.95908 0.96578 0.97214 0.97260 0.97791 Alpha virt. eigenvalues -- 0.98869 0.99820 1.00820 1.01038 1.02749 Alpha virt. eigenvalues -- 1.03723 1.04478 1.05673 1.07021 1.07923 Alpha virt. eigenvalues -- 1.10176 1.12228 1.15743 1.17427 1.18198 Alpha virt. eigenvalues -- 1.20037 1.20604 1.21789 1.24318 1.25365 Alpha virt. eigenvalues -- 1.26284 1.27534 1.28823 1.33548 1.34192 Alpha virt. eigenvalues -- 1.36953 1.37607 1.38502 1.40039 1.43177 Alpha virt. eigenvalues -- 1.43471 1.47256 1.48485 1.49481 1.52185 Alpha virt. eigenvalues -- 1.54592 1.56148 1.60314 1.60953 1.63268 Alpha virt. eigenvalues -- 1.64034 1.66784 1.68409 1.69409 1.72334 Alpha virt. eigenvalues -- 1.73652 1.73990 1.75459 1.76205 1.77391 Alpha virt. eigenvalues -- 1.78086 1.79294 1.79611 1.79995 1.81801 Alpha virt. eigenvalues -- 1.83493 1.84798 1.84865 1.87985 1.88137 Alpha virt. eigenvalues -- 1.89240 1.89447 1.90370 1.91413 1.92581 Alpha virt. eigenvalues -- 1.94231 1.95248 1.96532 1.96811 1.97827 Alpha virt. eigenvalues -- 1.99122 1.99483 2.00020 2.02074 2.02906 Alpha virt. eigenvalues -- 2.03268 2.03844 2.06122 2.06734 2.08454 Alpha virt. eigenvalues -- 2.10353 2.11276 2.11731 2.13849 2.15213 Alpha virt. eigenvalues -- 2.17087 2.17837 2.18992 2.20759 2.21031 Alpha virt. eigenvalues -- 2.23160 2.25289 2.27042 2.27920 2.29432 Alpha virt. eigenvalues -- 2.30478 2.30869 2.31938 2.33467 2.34713 Alpha virt. eigenvalues -- 2.36924 2.37165 2.41400 2.41688 2.43475 Alpha virt. eigenvalues -- 2.43851 2.45396 2.45790 2.46034 2.50381 Alpha virt. eigenvalues -- 2.52019 2.52292 2.55470 2.56171 2.58162 Alpha virt. eigenvalues -- 2.59202 2.60146 2.63852 2.65194 2.66842 Alpha virt. eigenvalues -- 2.68067 2.69864 2.72062 2.73485 2.74562 Alpha virt. eigenvalues -- 2.76527 2.79907 2.82734 2.85223 2.86576 Alpha virt. eigenvalues -- 2.88779 2.90842 2.93378 2.96200 2.97377 Alpha virt. eigenvalues -- 3.01522 3.03975 3.18367 3.43209 3.88802 Alpha virt. eigenvalues -- 3.95310 4.11006 4.13597 4.15931 4.19839 Alpha virt. eigenvalues -- 4.24441 4.26221 4.28366 4.31771 4.35431 Alpha virt. eigenvalues -- 4.38542 4.45591 4.46605 4.56156 4.62285 Alpha virt. eigenvalues -- 4.67144 4.72167 4.81283 4.82305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177892 0.343955 -0.073732 0.006931 -0.000029 0.011208 2 C 0.343955 4.779103 0.495190 -0.025439 -0.036651 -0.050651 3 C -0.073732 0.495190 5.020899 0.509092 -0.008329 -0.062106 4 C 0.006931 -0.025439 0.509092 4.974543 0.538551 -0.069007 5 C -0.000029 -0.036651 -0.008329 0.538551 4.503025 0.473568 6 C 0.011208 -0.050651 -0.062106 -0.069007 0.473568 5.317321 7 C -0.048056 0.567761 -0.006953 -0.037877 0.003840 0.432571 8 C -0.030441 -0.043750 0.009754 0.000037 0.005023 -0.061699 9 C -0.034325 -0.013192 0.000125 0.000011 -0.000095 0.004316 10 C 0.344685 -0.026944 0.003734 -0.000201 0.000015 -0.000357 11 H -0.029075 0.003337 -0.000128 0.000002 0.000000 0.000016 12 H -0.036880 -0.002053 -0.000012 0.000001 -0.000004 -0.000147 13 H -0.000424 -0.002926 -0.000268 -0.000002 -0.000004 0.000268 14 C 0.003489 0.000777 0.000003 0.000000 0.000001 -0.000176 15 C -0.000122 0.000000 0.000000 0.000000 0.000000 0.000007 16 C -0.000010 -0.000073 0.000001 0.000000 -0.000004 0.000331 17 C 0.000165 0.003137 -0.000149 0.000010 0.000374 -0.006363 18 H -0.000006 -0.000269 0.000001 -0.000001 0.000441 0.001845 19 H -0.000013 0.000367 -0.000012 -0.000008 -0.000191 0.000287 20 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000032 22 C -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000006 0.000004 0.000000 0.000000 0.000000 0.000000 26 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000107 -0.000005 0.000000 0.000000 0.000000 0.000001 29 H -0.000048 -0.000001 0.000000 0.000000 0.000000 0.000000 30 H -0.000010 -0.000002 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000076 -0.000073 -0.000001 0.000000 0.000000 -0.000003 37 H 0.001143 -0.003091 -0.000313 0.000050 -0.000211 -0.003267 38 H -0.000181 0.004956 0.000560 0.005463 -0.049249 0.331311 39 O 0.000000 0.000530 0.002624 -0.050077 0.276615 -0.053689 40 H -0.000001 -0.000027 -0.000179 0.006226 -0.032930 -0.004147 41 H -0.000146 0.003613 -0.039454 0.344747 -0.035696 0.006642 42 H -0.008991 -0.045111 0.354512 -0.045117 0.004555 0.000710 43 H 0.356786 -0.031086 -0.002943 -0.000159 0.000053 -0.000285 44 H 0.361429 -0.033868 -0.003946 0.000132 0.000018 -0.000165 7 8 9 10 11 12 1 C -0.048056 -0.030441 -0.034325 0.344685 -0.029075 -0.036880 2 C 0.567761 -0.043750 -0.013192 -0.026944 0.003337 -0.002053 3 C -0.006953 0.009754 0.000125 0.003734 -0.000128 -0.000012 4 C -0.037877 0.000037 0.000011 -0.000201 0.000002 0.000001 5 C 0.003840 0.005023 -0.000095 0.000015 0.000000 -0.000004 6 C 0.432571 -0.061699 0.004316 -0.000357 0.000016 -0.000147 7 C 4.777441 0.324724 -0.027871 -0.013017 0.000601 0.000061 8 C 0.324724 5.139317 0.358737 -0.032538 0.004334 -0.007433 9 C -0.027871 0.358737 4.984802 0.367190 -0.032308 -0.041437 10 C -0.013017 -0.032538 0.367190 5.068042 0.361058 0.367794 11 H 0.000601 0.004334 -0.032308 0.361058 0.605979 -0.036929 12 H 0.000061 -0.007433 -0.041437 0.367794 -0.036929 0.613152 13 H 0.000298 -0.049281 0.370247 -0.054386 -0.002883 0.006569 14 C 0.003647 -0.027088 0.368966 -0.037388 -0.007548 -0.004080 15 C 0.000115 -0.011280 -0.022148 0.004212 0.000028 -0.000046 16 C 0.003322 -0.035713 -0.013106 0.000056 -0.000007 -0.000018 17 C -0.033440 0.359826 -0.036949 0.005083 -0.000152 0.000196 18 H -0.009718 -0.027306 0.004954 -0.000139 0.000003 -0.000004 19 H 0.000218 -0.040917 -0.006431 -0.000014 0.000002 0.000004 20 H -0.000077 0.004055 0.000058 0.000008 0.000000 0.000000 21 H 0.000102 -0.004940 -0.000683 -0.000017 0.000000 -0.000006 22 C -0.000006 -0.001927 -0.007144 0.000146 -0.000008 0.000000 23 H -0.000001 0.000044 -0.000136 -0.000030 -0.000002 0.000000 24 H 0.000000 0.000026 0.000157 0.000000 0.000000 0.000000 25 H -0.000063 0.000276 0.000354 -0.000080 0.000003 -0.000001 26 C 0.000000 0.000321 0.004220 -0.000159 -0.000007 -0.000001 27 C 0.000002 -0.000153 0.004322 0.000138 -0.000033 -0.000015 28 C -0.000093 0.003806 -0.029182 -0.005006 0.004650 -0.000552 29 H 0.000001 0.000036 -0.005003 -0.000642 0.000996 0.000101 30 H 0.000004 -0.000083 -0.000569 0.001324 0.000769 0.000242 31 H 0.000000 0.000003 -0.000083 -0.000005 0.000003 0.000000 32 H 0.000000 0.000002 -0.000127 0.000002 0.000002 0.000000 33 H 0.000000 -0.000013 -0.000123 0.000007 -0.000001 -0.000001 34 O 0.000000 -0.000002 -0.000046 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 36 H 0.000316 -0.009458 -0.047216 -0.005962 -0.000159 0.004541 37 H -0.033055 0.351284 -0.046721 -0.008090 -0.000062 0.005894 38 H -0.032223 -0.011945 0.000149 0.000005 0.000000 0.000000 39 O 0.004192 -0.000062 0.000000 0.000000 0.000000 0.000000 40 H 0.000781 -0.000015 0.000000 0.000000 0.000000 0.000000 41 H 0.000489 0.000010 0.000000 0.000002 0.000000 0.000000 42 H 0.004906 -0.000183 0.000006 0.000199 -0.000005 -0.000003 43 H -0.002155 0.001068 -0.007077 -0.034402 -0.005369 0.005848 44 H 0.002030 -0.000007 0.004837 -0.030414 -0.001300 -0.005310 13 14 15 16 17 18 1 C -0.000424 0.003489 -0.000122 -0.000010 0.000165 -0.000006 2 C -0.002926 0.000777 0.000000 -0.000073 0.003137 -0.000269 3 C -0.000268 0.000003 0.000000 0.000001 -0.000149 0.000001 4 C -0.000002 0.000000 0.000000 0.000000 0.000010 -0.000001 5 C -0.000004 0.000001 0.000000 -0.000004 0.000374 0.000441 6 C 0.000268 -0.000176 0.000007 0.000331 -0.006363 0.001845 7 C 0.000298 0.003647 0.000115 0.003322 -0.033440 -0.009718 8 C -0.049281 -0.027088 -0.011280 -0.035713 0.359826 -0.027306 9 C 0.370247 0.368966 -0.022148 -0.013106 -0.036949 0.004954 10 C -0.054386 -0.037388 0.004212 0.000056 0.005083 -0.000139 11 H -0.002883 -0.007548 0.000028 -0.000007 -0.000152 0.000003 12 H 0.006569 -0.004080 -0.000046 -0.000018 0.000196 -0.000004 13 H 0.641197 -0.044561 -0.010533 0.000099 -0.005239 -0.000039 14 C -0.044561 5.043969 0.367100 -0.043837 -0.017028 0.000153 15 C -0.010533 0.367100 4.934657 0.380029 -0.032122 0.004350 16 C 0.000099 -0.043837 0.380029 5.089548 0.350457 -0.032687 17 C -0.005239 -0.017028 -0.032122 0.350457 5.085322 0.358935 18 H -0.000039 0.000153 0.004350 -0.032687 0.358935 0.613617 19 H 0.003162 -0.000528 -0.006198 -0.034179 0.368335 -0.038903 20 H -0.000017 0.005801 -0.031988 0.362752 -0.032509 -0.001892 21 H 0.000062 -0.006918 -0.034281 0.359444 -0.038526 -0.005236 22 C 0.003495 -0.053510 0.364363 -0.063088 -0.004814 0.000115 23 H 0.000347 -0.005871 -0.028696 0.005285 0.000033 0.000001 24 H -0.000077 0.005162 -0.027187 -0.003875 -0.000215 -0.000021 25 H 0.003529 -0.004486 -0.031134 -0.005885 0.001721 -0.000061 26 C 0.000175 -0.056632 0.365594 -0.037902 0.004022 -0.000106 27 C -0.000019 -0.056298 -0.061345 0.007007 -0.000195 0.000003 28 C -0.003872 0.361919 -0.047732 0.005787 0.000320 0.000009 29 H 0.004054 -0.036721 -0.004136 0.000006 -0.000016 0.000000 30 H -0.000161 -0.023303 0.004731 -0.000167 -0.000006 0.000000 31 H 0.000002 0.001138 0.004696 -0.000158 0.000003 0.000000 32 H -0.000013 0.003069 -0.005326 -0.000126 0.000003 0.000000 33 H -0.000013 -0.003414 -0.053679 -0.012354 0.000074 -0.000008 34 O 0.000000 0.002189 -0.046149 0.002320 0.000009 0.000000 35 H 0.000000 -0.000320 0.007666 -0.000139 0.000004 0.000000 36 H 0.007201 0.360166 -0.050256 -0.007732 -0.001302 -0.000097 37 H 0.006916 -0.007705 -0.001585 -0.001575 -0.049059 -0.005679 38 H -0.000005 -0.000001 -0.000001 -0.000221 0.003914 0.005186 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 40 H 0.000000 0.000000 0.000000 0.000000 -0.000007 -0.000028 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H -0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 43 H 0.004484 -0.000026 0.000003 0.000000 0.000041 0.000000 44 H 0.000122 -0.000110 0.000001 0.000000 0.000002 0.000000 19 20 21 22 23 24 1 C -0.000013 0.000000 0.000000 -0.000003 0.000000 0.000000 2 C 0.000367 0.000001 0.000003 -0.000001 0.000000 0.000000 3 C -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000191 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000287 -0.000001 -0.000032 0.000000 0.000000 0.000000 7 C 0.000218 -0.000077 0.000102 -0.000006 -0.000001 0.000000 8 C -0.040917 0.004055 -0.004940 -0.001927 0.000044 0.000026 9 C -0.006431 0.000058 -0.000683 -0.007144 -0.000136 0.000157 10 C -0.000014 0.000008 -0.000017 0.000146 -0.000030 0.000000 11 H 0.000002 0.000000 0.000000 -0.000008 -0.000002 0.000000 12 H 0.000004 0.000000 -0.000006 0.000000 0.000000 0.000000 13 H 0.003162 -0.000017 0.000062 0.003495 0.000347 -0.000077 14 C -0.000528 0.005801 -0.006918 -0.053510 -0.005871 0.005162 15 C -0.006198 -0.031988 -0.034281 0.364363 -0.028696 -0.027187 16 C -0.034179 0.362752 0.359444 -0.063088 0.005285 -0.003875 17 C 0.368335 -0.032509 -0.038526 -0.004814 0.000033 -0.000215 18 H -0.038903 -0.001892 -0.005236 0.000115 0.000001 -0.000021 19 H 0.599161 -0.004149 0.005588 0.001917 -0.000117 0.000261 20 H -0.004149 0.595715 -0.035431 -0.005920 -0.000009 0.004564 21 H 0.005588 -0.035431 0.624603 0.006343 -0.000184 0.000007 22 C 0.001917 -0.005920 0.006343 5.181342 0.367196 0.369082 23 H -0.000117 -0.000009 -0.000184 0.367196 0.577315 -0.027841 24 H 0.000261 0.004564 0.000007 0.369082 -0.027841 0.542069 25 H 0.003361 -0.000290 0.000001 0.366530 -0.031751 -0.030384 26 C -0.000010 -0.003615 -0.007822 -0.054223 -0.005513 -0.008236 27 C 0.000002 0.000019 0.000068 -0.011231 0.003703 0.000336 28 C -0.000016 -0.000247 0.000022 -0.004409 0.002617 -0.000230 29 H -0.000004 0.000005 -0.000005 0.001622 0.001930 -0.000044 30 H 0.000000 0.000004 -0.000001 0.000170 -0.000037 0.000001 31 H 0.000000 0.000000 -0.000012 0.000176 -0.000031 -0.000016 32 H 0.000000 0.000002 0.000001 0.002227 0.000765 0.000237 33 H 0.000001 -0.000087 0.007743 0.007830 -0.000051 0.000201 34 O -0.000001 0.002514 -0.000175 -0.000621 -0.000143 0.008429 35 H 0.000000 -0.000124 -0.000019 0.000139 -0.000076 -0.000341 36 H 0.000129 -0.000019 0.005618 0.006972 -0.000021 -0.000147 37 H 0.006530 -0.000059 0.004812 0.000083 0.000001 0.000002 38 H 0.000305 0.000014 0.000002 0.000000 0.000000 0.000000 39 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000009 0.000000 0.000000 -0.000003 0.000000 0.000000 44 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000006 0.000002 -0.000001 0.000107 -0.000048 -0.000010 2 C 0.000004 0.000000 0.000000 -0.000005 -0.000001 -0.000002 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 7 C -0.000063 0.000000 0.000002 -0.000093 0.000001 0.000004 8 C 0.000276 0.000321 -0.000153 0.003806 0.000036 -0.000083 9 C 0.000354 0.004220 0.004322 -0.029182 -0.005003 -0.000569 10 C -0.000080 -0.000159 0.000138 -0.005006 -0.000642 0.001324 11 H 0.000003 -0.000007 -0.000033 0.004650 0.000996 0.000769 12 H -0.000001 -0.000001 -0.000015 -0.000552 0.000101 0.000242 13 H 0.003529 0.000175 -0.000019 -0.003872 0.004054 -0.000161 14 C -0.004486 -0.056632 -0.056298 0.361919 -0.036721 -0.023303 15 C -0.031134 0.365594 -0.061345 -0.047732 -0.004136 0.004731 16 C -0.005885 -0.037902 0.007007 0.005787 0.000006 -0.000167 17 C 0.001721 0.004022 -0.000195 0.000320 -0.000016 -0.000006 18 H -0.000061 -0.000106 0.000003 0.000009 0.000000 0.000000 19 H 0.003361 -0.000010 0.000002 -0.000016 -0.000004 0.000000 20 H -0.000290 -0.003615 0.000019 -0.000247 0.000005 0.000004 21 H 0.000001 -0.007822 0.000068 0.000022 -0.000005 -0.000001 22 C 0.366530 -0.054223 -0.011231 -0.004409 0.001622 0.000170 23 H -0.031751 -0.005513 0.003703 0.002617 0.001930 -0.000037 24 H -0.030384 -0.008236 0.000336 -0.000230 -0.000044 0.000001 25 H 0.578963 0.005862 -0.000277 -0.000097 0.000099 -0.000012 26 C 0.005862 4.825369 0.349185 -0.058969 0.001536 0.002040 27 C -0.000277 0.349185 5.220417 0.322183 -0.031657 -0.026721 28 C -0.000097 -0.058969 0.322183 5.090470 0.371418 0.360565 29 H 0.000099 0.001536 -0.031657 0.371418 0.598819 -0.039233 30 H -0.000012 0.002040 -0.026721 0.360565 -0.039233 0.597846 31 H 0.000000 -0.024791 0.355140 -0.025472 0.004240 -0.008130 32 H 0.000015 -0.031406 0.354288 -0.021280 -0.011344 0.003331 33 H -0.000110 0.365161 -0.061656 0.004085 -0.000223 -0.000086 34 O 0.000277 0.242549 -0.047531 0.003520 -0.000017 -0.000047 35 H 0.000000 -0.023608 -0.003240 -0.000029 0.000003 -0.000001 36 H -0.000037 -0.003852 -0.002313 -0.047743 0.006088 -0.007666 37 H -0.000016 -0.000082 0.000003 -0.000004 0.000010 -0.000004 38 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000004 0.000000 0.000000 -0.000016 0.000015 0.000003 44 H 0.000000 0.000000 0.000000 -0.000002 0.000001 0.000001 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000076 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000316 8 C 0.000003 0.000002 -0.000013 -0.000002 0.000000 -0.009458 9 C -0.000083 -0.000127 -0.000123 -0.000046 0.000003 -0.047216 10 C -0.000005 0.000002 0.000007 0.000000 0.000000 -0.005962 11 H 0.000003 0.000002 -0.000001 0.000000 0.000000 -0.000159 12 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.004541 13 H 0.000002 -0.000013 -0.000013 0.000000 0.000000 0.007201 14 C 0.001138 0.003069 -0.003414 0.002189 -0.000320 0.360166 15 C 0.004696 -0.005326 -0.053679 -0.046149 0.007666 -0.050256 16 C -0.000158 -0.000126 -0.012354 0.002320 -0.000139 -0.007732 17 C 0.000003 0.000003 0.000074 0.000009 0.000004 -0.001302 18 H 0.000000 0.000000 -0.000008 0.000000 0.000000 -0.000097 19 H 0.000000 0.000000 0.000001 -0.000001 0.000000 0.000129 20 H 0.000000 0.000002 -0.000087 0.002514 -0.000124 -0.000019 21 H -0.000012 0.000001 0.007743 -0.000175 -0.000019 0.005618 22 C 0.000176 0.002227 0.007830 -0.000621 0.000139 0.006972 23 H -0.000031 0.000765 -0.000051 -0.000143 -0.000076 -0.000021 24 H -0.000016 0.000237 0.000201 0.008429 -0.000341 -0.000147 25 H 0.000000 0.000015 -0.000110 0.000277 0.000000 -0.000037 26 C -0.024791 -0.031406 0.365161 0.242549 -0.023608 -0.003852 27 C 0.355140 0.354288 -0.061656 -0.047531 -0.003240 -0.002313 28 C -0.025472 -0.021280 0.004085 0.003520 -0.000029 -0.047743 29 H 0.004240 -0.011344 -0.000223 -0.000017 0.000003 0.006088 30 H -0.008130 0.003331 -0.000086 -0.000047 -0.000001 -0.007666 31 H 0.603408 -0.036831 -0.007216 0.002216 0.001209 0.000490 32 H -0.036831 0.585914 0.006329 0.003552 0.000107 -0.000092 33 H -0.007216 0.006329 0.683966 -0.041736 -0.004842 0.005437 34 O 0.002216 0.003552 -0.041736 8.276650 0.231454 0.000056 35 H 0.001209 0.000107 -0.004842 0.231454 0.402031 -0.000005 36 H 0.000490 -0.000092 0.005437 0.000056 -0.000005 0.670035 37 H 0.000000 0.000000 -0.000014 0.000000 0.000000 0.008977 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 37 38 39 40 41 42 1 C 0.001143 -0.000181 0.000000 -0.000001 -0.000146 -0.008991 2 C -0.003091 0.004956 0.000530 -0.000027 0.003613 -0.045111 3 C -0.000313 0.000560 0.002624 -0.000179 -0.039454 0.354512 4 C 0.000050 0.005463 -0.050077 0.006226 0.344747 -0.045117 5 C -0.000211 -0.049249 0.276615 -0.032930 -0.035696 0.004555 6 C -0.003267 0.331311 -0.053689 -0.004147 0.006642 0.000710 7 C -0.033055 -0.032223 0.004192 0.000781 0.000489 0.004906 8 C 0.351284 -0.011945 -0.000062 -0.000015 0.000010 -0.000183 9 C -0.046721 0.000149 0.000000 0.000000 0.000000 0.000006 10 C -0.008090 0.000005 0.000000 0.000000 0.000002 0.000199 11 H -0.000062 0.000000 0.000000 0.000000 0.000000 -0.000005 12 H 0.005894 0.000000 0.000000 0.000000 0.000000 -0.000003 13 H 0.006916 -0.000005 0.000000 0.000000 0.000000 -0.000001 14 C -0.007705 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C -0.001585 -0.000001 0.000000 0.000000 0.000000 0.000000 16 C -0.001575 -0.000221 0.000000 0.000000 0.000000 0.000000 17 C -0.049059 0.003914 0.000000 -0.000007 0.000000 0.000001 18 H -0.005679 0.005186 -0.000002 -0.000028 0.000000 0.000000 19 H 0.006530 0.000305 0.000001 0.000001 0.000000 0.000000 20 H -0.000059 0.000014 0.000000 0.000000 0.000000 0.000000 21 H 0.004812 0.000002 0.000000 0.000000 0.000000 0.000000 22 C 0.000083 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000016 -0.000001 0.000000 0.000000 0.000000 0.000000 26 C -0.000082 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.008977 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.641618 0.000706 0.000000 0.000000 0.000000 0.000003 38 H 0.000706 0.631116 -0.005284 0.008436 -0.000205 0.000020 39 O 0.000000 -0.005284 8.234228 0.241928 -0.001048 -0.000065 40 H 0.000000 0.008436 0.241928 0.375368 -0.000338 0.000006 41 H 0.000000 -0.000205 -0.001048 -0.000338 0.593492 -0.006032 42 H 0.000003 0.000020 -0.000065 0.000006 -0.006032 0.614838 43 H -0.000046 0.000002 0.000000 0.000000 0.000001 0.001242 44 H 0.000093 0.000003 0.000000 0.000000 -0.000007 0.004621 43 44 1 C 0.356786 0.361429 2 C -0.031086 -0.033868 3 C -0.002943 -0.003946 4 C -0.000159 0.000132 5 C 0.000053 0.000018 6 C -0.000285 -0.000165 7 C -0.002155 0.002030 8 C 0.001068 -0.000007 9 C -0.007077 0.004837 10 C -0.034402 -0.030414 11 H -0.005369 -0.001300 12 H 0.005848 -0.005310 13 H 0.004484 0.000122 14 C -0.000026 -0.000110 15 C 0.000003 0.000001 16 C 0.000000 0.000000 17 C 0.000041 0.000002 18 H 0.000000 0.000000 19 H -0.000009 0.000001 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 C -0.000003 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H -0.000004 0.000000 26 C 0.000000 0.000000 27 C 0.000000 0.000000 28 C -0.000016 -0.000002 29 H 0.000015 0.000001 30 H 0.000003 0.000001 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 0.000000 34 O 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000005 0.000006 37 H -0.000046 0.000093 38 H 0.000002 0.000003 39 O 0.000000 0.000000 40 H 0.000000 0.000000 41 H 0.000001 -0.000007 42 H 0.001242 0.004621 43 H 0.606412 -0.038896 44 H -0.038896 0.599093 Mulliken charges: 1 1 C -0.345380 2 C 0.112481 3 C -0.197974 4 C -0.157908 5 C 0.357314 6 C -0.268306 7 C 0.117183 8 C -0.166452 9 C -0.101483 10 C -0.273912 11 H 0.134195 12 H 0.130528 13 H 0.122497 14 C -0.089999 15 C 0.068391 16 C -0.273591 17 C -0.283899 18 H 0.132590 19 H 0.142066 20 H 0.140921 21 H 0.119872 22 C -0.472838 23 H 0.141275 24 H 0.168081 25 H 0.143688 26 C 0.150900 27 C -0.314136 28 C -0.286522 29 H 0.138115 30 H 0.135207 31 H 0.130021 32 H 0.146699 33 H 0.104795 34 O -0.639266 35 H 0.390130 36 H 0.108044 37 H 0.132512 38 H 0.107168 39 O -0.649894 40 H 0.404923 41 H 0.133931 42 H 0.119885 43 H 0.146515 44 H 0.141636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057229 2 C 0.112481 3 C -0.078089 4 C -0.023977 5 C 0.357314 6 C -0.161139 7 C 0.117183 8 C -0.033940 9 C 0.021014 10 C -0.009189 14 C 0.018045 15 C 0.068391 16 C -0.012798 17 C -0.009242 22 C -0.019795 26 C 0.255694 27 C -0.037416 28 C -0.013201 34 O -0.249137 39 O -0.244971 Electronic spatial extent (au): = 6711.7441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1785 Y= 0.2474 Z= -1.2590 Tot= 2.5283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.4929 YY= -114.1146 ZZ= -121.4363 XY= -3.4251 XZ= 4.6895 YZ= 3.4112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1450 YY= 5.2334 ZZ= -2.0883 XY= -3.4251 XZ= 4.6895 YZ= 3.4112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -137.1322 YYY= -32.0253 ZZZ= -1.8431 XYY= 34.2407 XXY= 11.3294 XXZ= -26.7709 XZZ= -11.8673 YZZ= -4.6272 YYZ= -4.4656 XYZ= 1.4684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6606.9757 YYYY= -1529.6583 ZZZZ= -406.9535 XXXY= 155.8557 XXXZ= 158.7843 YYYX= -113.7481 YYYZ= 16.1257 ZZZX= -2.3678 ZZZY= 1.6611 XXYY= -1345.7068 XXZZ= -1224.0183 YYZZ= -335.7912 XXYZ= 72.3635 YYXZ= -9.3244 ZZXY= -9.0088 N-N= 1.618650891495D+03 E-N=-5.212954753745D+03 KE= 8.427425669079D+02 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C18H24O2\BESSELMAN\23-Jun-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C18H24O2 estradiol \\0,1\C,0.0340145613,0.0169190034,-0.0259517743\C,0.0371477046,-0.0150 735951,1.4921915528\C,1.2666826955,-0.0590668073,2.1656144719\C,1.3557 613634,-0.0710191247,3.5514156061\C,0.1760720831,-0.0428656973,4.29862 15966\C,-1.0573465477,-0.0014398253,3.6484221035\C,-1.1512851677,0.018 4373458,2.2478290727\C,-2.5221862423,0.0129078776,1.5626433597\C,-2.43 12343443,0.4823356741,0.0849350692\C,-1.3329675337,-0.309067725,-0.634 6434674\H,-1.324879026,-0.0766262977,-1.7063719163\H,-1.5415526549,-1. 3853933795,-0.5451862986\H,-2.1326950904,1.5421110636,0.073692702\C,-3 .8169656315,0.3530941884,-0.5531136862\C,-4.8938545438,1.2083657008,0. 1640652483\C,-4.9942392485,0.7398021214,1.6242673655\C,-3.6251189501,0 .7759788937,2.3359041784\H,-3.7526532081,0.3423713849,3.3342407631\H,- 3.3041779464,1.8132320327,2.4952861139\H,-5.718712837,1.3488067959,2.1 795760917\H,-5.3755042245,-0.2923864068,1.6403150039\C,-4.6176293006,2 .7269683184,0.1058867001\H,-4.4886329059,3.0879472999,-0.9193535715\H, -5.4658102179,3.2682878815,0.5345612963\H,-3.7200912621,3.0053567052,0 .6652782965\C,-6.1133966414,0.8780125097,-0.721624244\C,-5.5550592993, 0.9113855979,-2.1746675547\C,-4.0204332596,0.6654122297,-2.0512541544\ H,-3.456576604,1.5577452487,-2.347834286\H,-3.6770775924,-0.1521553066 ,-2.692997932\H,-6.0428444793,0.162037402,-2.8085559319\H,-5.770979964 1,1.8923771228,-2.6112969467\H,-6.4383479513,-0.148099858,-0.480571395 5\O,-7.18754798,1.7810631046,-0.4831498334\H,-7.9299324639,1.510790721 2,-1.0446673182\H,-4.1240325883,-0.6981982928,-0.4130415316\H,-2.84865 59157,-1.0415863856,1.5203752742\H,-1.9607204568,0.0113818578,4.253500 5021\O,0.2884614292,-0.0608248632,5.6645677593\H,-0.6010069006,-0.0334 813023,6.0499999553\H,2.3126057789,-0.1068319449,4.0624548119\H,2.1831 106793,-0.0857986431,1.5790116742\H,0.3405952957,1.0185795697,-0.36564 01751\H,0.7968669698,-0.6725747451,-0.4104069529\\Version=EM64L-G09Rev D.01\State=1-A\HF=-850.8160982\RMSD=9.001e-09\RMSF=2.388e-05\Dipole=-0 .7498876,-0.3469057,-0.5538854\Quadrupole=-0.5669017,-3.6228406,4.1897 423,3.9621393,-2.1837898,0.7833206\PG=C01 [X(C18H24O2)]\\@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 1 hours 28 minutes 33.4 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 15:23:48 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" ------------------ C18H24O2 estradiol ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0340145613,0.0169190034,-0.0259517743 C,0,0.0371477046,-0.0150735951,1.4921915528 C,0,1.2666826955,-0.0590668073,2.1656144719 C,0,1.3557613634,-0.0710191247,3.5514156061 C,0,0.1760720831,-0.0428656973,4.2986215966 C,0,-1.0573465477,-0.0014398253,3.6484221035 C,0,-1.1512851677,0.0184373458,2.2478290727 C,0,-2.5221862423,0.0129078776,1.5626433597 C,0,-2.4312343443,0.4823356741,0.0849350692 C,0,-1.3329675337,-0.309067725,-0.6346434674 H,0,-1.324879026,-0.0766262977,-1.7063719163 H,0,-1.5415526549,-1.3853933795,-0.5451862986 H,0,-2.1326950904,1.5421110636,0.073692702 C,0,-3.8169656315,0.3530941884,-0.5531136862 C,0,-4.8938545438,1.2083657008,0.1640652483 C,0,-4.9942392485,0.7398021214,1.6242673655 C,0,-3.6251189501,0.7759788937,2.3359041784 H,0,-3.7526532081,0.3423713849,3.3342407631 H,0,-3.3041779464,1.8132320327,2.4952861139 H,0,-5.718712837,1.3488067959,2.1795760917 H,0,-5.3755042245,-0.2923864068,1.6403150039 C,0,-4.6176293006,2.7269683184,0.1058867001 H,0,-4.4886329059,3.0879472999,-0.9193535715 H,0,-5.4658102179,3.2682878815,0.5345612963 H,0,-3.7200912621,3.0053567052,0.6652782965 C,0,-6.1133966414,0.8780125097,-0.721624244 C,0,-5.5550592993,0.9113855979,-2.1746675547 C,0,-4.0204332596,0.6654122297,-2.0512541544 H,0,-3.456576604,1.5577452487,-2.347834286 H,0,-3.6770775924,-0.1521553066,-2.692997932 H,0,-6.0428444793,0.162037402,-2.8085559319 H,0,-5.7709799641,1.8923771228,-2.6112969467 H,0,-6.4383479513,-0.148099858,-0.4805713955 O,0,-7.18754798,1.7810631046,-0.4831498334 H,0,-7.9299324639,1.5107907212,-1.0446673182 H,0,-4.1240325883,-0.6981982928,-0.4130415316 H,0,-2.8486559157,-1.0415863856,1.5203752742 H,0,-1.9607204568,0.0113818578,4.2535005021 O,0,0.2884614292,-0.0608248632,5.6645677593 H,0,-0.6010069006,-0.0334813023,6.0499999553 H,0,2.3126057789,-0.1068319449,4.0624548119 H,0,2.1831106793,-0.0857986431,1.5790116742 H,0,0.3405952957,1.0185795697,-0.3656401751 H,0,0.7968669698,-0.6725747451,-0.4104069529 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5185 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5315 calculate D2E/DX2 analytically ! ! R3 R(1,43) 1.1012 calculate D2E/DX2 analytically ! ! R4 R(1,44) 1.0978 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4026 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4087 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3887 calculate D2E/DX2 analytically ! ! R8 R(3,42) 1.0884 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3967 calculate D2E/DX2 analytically ! ! R10 R(4,41) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3949 calculate D2E/DX2 analytically ! ! R12 R(5,39) 1.3707 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4039 calculate D2E/DX2 analytically ! ! R14 R(6,38) 1.0874 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.5326 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5531 calculate D2E/DX2 analytically ! ! R17 R(8,17) 1.5481 calculate D2E/DX2 analytically ! ! R18 R(8,37) 1.1047 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5331 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.1011 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.531 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0967 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.1 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.551 calculate D2E/DX2 analytically ! ! R25 R(14,28) 1.5438 calculate D2E/DX2 analytically ! ! R26 R(14,36) 1.1041 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.5368 calculate D2E/DX2 analytically ! ! R28 R(15,22) 1.5446 calculate D2E/DX2 analytically ! ! R29 R(15,26) 1.543 calculate D2E/DX2 analytically ! ! R30 R(16,17) 1.5434 calculate D2E/DX2 analytically ! ! R31 R(16,20) 1.0973 calculate D2E/DX2 analytically ! ! R32 R(16,21) 1.1005 calculate D2E/DX2 analytically ! ! R33 R(17,18) 1.0959 calculate D2E/DX2 analytically ! ! R34 R(17,19) 1.0974 calculate D2E/DX2 analytically ! ! R35 R(22,23) 1.0946 calculate D2E/DX2 analytically ! ! R36 R(22,24) 1.0937 calculate D2E/DX2 analytically ! ! R37 R(22,25) 1.0936 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.557 calculate D2E/DX2 analytically ! ! R39 R(26,33) 1.103 calculate D2E/DX2 analytically ! ! R40 R(26,34) 1.4234 calculate D2E/DX2 analytically ! ! R41 R(27,28) 1.5591 calculate D2E/DX2 analytically ! ! R42 R(27,31) 1.096 calculate D2E/DX2 analytically ! ! R43 R(27,32) 1.0953 calculate D2E/DX2 analytically ! ! R44 R(28,29) 1.0964 calculate D2E/DX2 analytically ! ! R45 R(28,30) 1.0946 calculate D2E/DX2 analytically ! ! R46 R(34,35) 0.9693 calculate D2E/DX2 analytically ! ! R47 R(39,40) 0.9698 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 113.2487 calculate D2E/DX2 analytically ! ! A2 A(2,1,43) 109.0858 calculate D2E/DX2 analytically ! ! A3 A(2,1,44) 109.6006 calculate D2E/DX2 analytically ! ! A4 A(10,1,43) 108.6332 calculate D2E/DX2 analytically ! ! A5 A(10,1,44) 110.327 calculate D2E/DX2 analytically ! ! A6 A(43,1,44) 105.6524 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8487 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.2788 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.8653 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.3867 calculate D2E/DX2 analytically ! ! A11 A(2,3,42) 118.6925 calculate D2E/DX2 analytically ! ! A12 A(4,3,42) 118.9207 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.6531 calculate D2E/DX2 analytically ! ! A14 A(3,4,41) 121.7825 calculate D2E/DX2 analytically ! ! A15 A(5,4,41) 119.5635 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8725 calculate D2E/DX2 analytically ! ! A17 A(4,5,39) 117.6204 calculate D2E/DX2 analytically ! ! A18 A(6,5,39) 122.5069 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.6424 calculate D2E/DX2 analytically ! ! A20 A(5,6,38) 118.3968 calculate D2E/DX2 analytically ! ! A21 A(7,6,38) 119.9603 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 118.5782 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.9788 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.3863 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 111.832 calculate D2E/DX2 analytically ! ! A26 A(7,8,17) 114.342 calculate D2E/DX2 analytically ! ! A27 A(7,8,37) 106.5529 calculate D2E/DX2 analytically ! ! A28 A(9,8,17) 111.5904 calculate D2E/DX2 analytically ! ! A29 A(9,8,37) 105.6294 calculate D2E/DX2 analytically ! ! A30 A(17,8,37) 106.2048 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 109.4206 calculate D2E/DX2 analytically ! ! A32 A(8,9,13) 108.4512 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 108.5412 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 107.3272 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 114.1554 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 108.8078 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 110.06 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 109.6769 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 110.1947 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 110.7667 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 109.3355 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 106.7541 calculate D2E/DX2 analytically ! ! A43 A(9,14,15) 112.9036 calculate D2E/DX2 analytically ! ! A44 A(9,14,28) 120.4392 calculate D2E/DX2 analytically ! ! A45 A(9,14,36) 106.2135 calculate D2E/DX2 analytically ! ! A46 A(15,14,28) 104.2207 calculate D2E/DX2 analytically ! ! A47 A(15,14,36) 105.8601 calculate D2E/DX2 analytically ! ! A48 A(28,14,36) 106.205 calculate D2E/DX2 analytically ! ! A49 A(14,15,16) 108.4559 calculate D2E/DX2 analytically ! ! A50 A(14,15,22) 113.6138 calculate D2E/DX2 analytically ! ! A51 A(14,15,26) 99.5142 calculate D2E/DX2 analytically ! ! A52 A(16,15,22) 110.3177 calculate D2E/DX2 analytically ! ! A53 A(16,15,26) 115.3713 calculate D2E/DX2 analytically ! ! A54 A(22,15,26) 109.2818 calculate D2E/DX2 analytically ! ! A55 A(15,16,17) 111.9004 calculate D2E/DX2 analytically ! ! A56 A(15,16,20) 110.7776 calculate D2E/DX2 analytically ! ! A57 A(15,16,21) 108.8117 calculate D2E/DX2 analytically ! ! A58 A(17,16,20) 109.8351 calculate D2E/DX2 analytically ! ! A59 A(17,16,21) 108.8194 calculate D2E/DX2 analytically ! ! A60 A(20,16,21) 106.5253 calculate D2E/DX2 analytically ! ! A61 A(8,17,16) 112.9618 calculate D2E/DX2 analytically ! ! A62 A(8,17,18) 110.0542 calculate D2E/DX2 analytically ! ! A63 A(8,17,19) 109.2732 calculate D2E/DX2 analytically ! ! A64 A(16,17,18) 107.9101 calculate D2E/DX2 analytically ! ! A65 A(16,17,19) 110.3981 calculate D2E/DX2 analytically ! ! A66 A(18,17,19) 106.0043 calculate D2E/DX2 analytically ! ! A67 A(15,22,23) 112.3705 calculate D2E/DX2 analytically ! ! A68 A(15,22,24) 109.4604 calculate D2E/DX2 analytically ! ! A69 A(15,22,25) 112.1958 calculate D2E/DX2 analytically ! ! A70 A(23,22,24) 107.175 calculate D2E/DX2 analytically ! ! A71 A(23,22,25) 107.3638 calculate D2E/DX2 analytically ! ! A72 A(24,22,25) 108.0588 calculate D2E/DX2 analytically ! ! A73 A(15,26,27) 104.3396 calculate D2E/DX2 analytically ! ! A74 A(15,26,33) 107.8531 calculate D2E/DX2 analytically ! ! A75 A(15,26,34) 111.3728 calculate D2E/DX2 analytically ! ! A76 A(27,26,33) 109.2409 calculate D2E/DX2 analytically ! ! A77 A(27,26,34) 114.4161 calculate D2E/DX2 analytically ! ! A78 A(33,26,34) 109.3455 calculate D2E/DX2 analytically ! ! A79 A(26,27,28) 106.0048 calculate D2E/DX2 analytically ! ! A80 A(26,27,31) 111.4379 calculate D2E/DX2 analytically ! ! A81 A(26,27,32) 108.6957 calculate D2E/DX2 analytically ! ! A82 A(28,27,31) 112.0848 calculate D2E/DX2 analytically ! ! A83 A(28,27,32) 111.5249 calculate D2E/DX2 analytically ! ! A84 A(31,27,32) 107.1014 calculate D2E/DX2 analytically ! ! A85 A(14,28,27) 103.7955 calculate D2E/DX2 analytically ! ! A86 A(14,28,29) 111.061 calculate D2E/DX2 analytically ! ! A87 A(14,28,30) 112.1166 calculate D2E/DX2 analytically ! ! A88 A(27,28,29) 110.8782 calculate D2E/DX2 analytically ! ! A89 A(27,28,30) 112.3452 calculate D2E/DX2 analytically ! ! A90 A(29,28,30) 106.7367 calculate D2E/DX2 analytically ! ! A91 A(26,34,35) 107.6993 calculate D2E/DX2 analytically ! ! A92 A(5,39,40) 108.6931 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 164.6805 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) -16.3081 calculate D2E/DX2 analytically ! ! D3 D(43,1,2,3) -74.2138 calculate D2E/DX2 analytically ! ! D4 D(43,1,2,7) 104.7977 calculate D2E/DX2 analytically ! ! D5 D(44,1,2,3) 41.017 calculate D2E/DX2 analytically ! ! D6 D(44,1,2,7) -139.9715 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 46.6635 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 168.7669 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -73.9926 calculate D2E/DX2 analytically ! ! D10 D(43,1,10,9) -74.6971 calculate D2E/DX2 analytically ! ! D11 D(43,1,10,11) 47.4063 calculate D2E/DX2 analytically ! ! D12 D(43,1,10,12) 164.6468 calculate D2E/DX2 analytically ! ! D13 D(44,1,10,9) 169.9278 calculate D2E/DX2 analytically ! ! D14 D(44,1,10,11) -67.9687 calculate D2E/DX2 analytically ! ! D15 D(44,1,10,12) 49.2717 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 179.0554 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,42) -1.0093 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.0097 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,42) 179.9451 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -179.3769 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) 3.3497 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -0.3657 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -177.639 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 0.23 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,41) 179.8968 calculate D2E/DX2 analytically ! ! D26 D(42,3,4,5) -179.7052 calculate D2E/DX2 analytically ! ! D27 D(42,3,4,41) -0.0384 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.1059 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,39) 179.7413 calculate D2E/DX2 analytically ! ! D30 D(41,4,5,6) -179.7804 calculate D2E/DX2 analytically ! ! D31 D(41,4,5,39) 0.0669 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.259 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,38) 179.4934 calculate D2E/DX2 analytically ! ! D34 D(39,5,6,7) 179.9015 calculate D2E/DX2 analytically ! ! D35 D(39,5,6,38) -0.3462 calculate D2E/DX2 analytically ! ! D36 D(4,5,39,40) 179.7366 calculate D2E/DX2 analytically ! ! D37 D(6,5,39,40) -0.4204 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,2) 0.4955 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,8) 177.7855 calculate D2E/DX2 analytically ! ! D40 D(38,6,7,2) -179.2531 calculate D2E/DX2 analytically ! ! D41 D(38,6,7,8) -1.9631 calculate D2E/DX2 analytically ! ! D42 D(2,7,8,9) -20.8035 calculate D2E/DX2 analytically ! ! D43 D(2,7,8,17) -148.8511 calculate D2E/DX2 analytically ! ! D44 D(2,7,8,37) 94.1479 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) 161.9723 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,17) 33.9247 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,37) -83.0763 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,10) 50.8483 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,13) -65.9302 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,14) 176.011 calculate D2E/DX2 analytically ! ! D51 D(17,8,9,10) -179.6523 calculate D2E/DX2 analytically ! ! D52 D(17,8,9,13) 63.5693 calculate D2E/DX2 analytically ! ! D53 D(17,8,9,14) -54.4895 calculate D2E/DX2 analytically ! ! D54 D(37,8,9,10) -64.6684 calculate D2E/DX2 analytically ! ! D55 D(37,8,9,13) 178.5531 calculate D2E/DX2 analytically ! ! D56 D(37,8,9,14) 60.4944 calculate D2E/DX2 analytically ! ! D57 D(7,8,17,16) -179.4984 calculate D2E/DX2 analytically ! ! D58 D(7,8,17,18) -58.8207 calculate D2E/DX2 analytically ! ! D59 D(7,8,17,19) 57.1922 calculate D2E/DX2 analytically ! ! D60 D(9,8,17,16) 52.3313 calculate D2E/DX2 analytically ! ! D61 D(9,8,17,18) 173.009 calculate D2E/DX2 analytically ! ! D62 D(9,8,17,19) -70.978 calculate D2E/DX2 analytically ! ! D63 D(37,8,17,16) -62.2975 calculate D2E/DX2 analytically ! ! D64 D(37,8,17,18) 58.3802 calculate D2E/DX2 analytically ! ! D65 D(37,8,17,19) 174.3932 calculate D2E/DX2 analytically ! ! D66 D(8,9,10,1) -64.9142 calculate D2E/DX2 analytically ! ! D67 D(8,9,10,11) 173.6303 calculate D2E/DX2 analytically ! ! D68 D(8,9,10,12) 56.2575 calculate D2E/DX2 analytically ! ! D69 D(13,9,10,1) 52.5722 calculate D2E/DX2 analytically ! ! D70 D(13,9,10,11) -68.8832 calculate D2E/DX2 analytically ! ! D71 D(13,9,10,12) 173.7439 calculate D2E/DX2 analytically ! ! D72 D(14,9,10,1) 173.2394 calculate D2E/DX2 analytically ! ! D73 D(14,9,10,11) 51.784 calculate D2E/DX2 analytically ! ! D74 D(14,9,10,12) -65.5889 calculate D2E/DX2 analytically ! ! D75 D(8,9,14,15) 59.9229 calculate D2E/DX2 analytically ! ! D76 D(8,9,14,28) -176.1886 calculate D2E/DX2 analytically ! ! D77 D(8,9,14,36) -55.6602 calculate D2E/DX2 analytically ! ! D78 D(10,9,14,15) -177.7483 calculate D2E/DX2 analytically ! ! D79 D(10,9,14,28) -53.8598 calculate D2E/DX2 analytically ! ! D80 D(10,9,14,36) 66.6686 calculate D2E/DX2 analytically ! ! D81 D(13,9,14,15) -57.9092 calculate D2E/DX2 analytically ! ! D82 D(13,9,14,28) 65.9792 calculate D2E/DX2 analytically ! ! D83 D(13,9,14,36) -173.4924 calculate D2E/DX2 analytically ! ! D84 D(9,14,15,16) -60.195 calculate D2E/DX2 analytically ! ! D85 D(9,14,15,22) 62.8576 calculate D2E/DX2 analytically ! ! D86 D(9,14,15,26) 178.8777 calculate D2E/DX2 analytically ! ! D87 D(28,14,15,16) 167.3944 calculate D2E/DX2 analytically ! ! D88 D(28,14,15,22) -69.553 calculate D2E/DX2 analytically ! ! D89 D(28,14,15,26) 46.4671 calculate D2E/DX2 analytically ! ! D90 D(36,14,15,16) 55.5993 calculate D2E/DX2 analytically ! ! D91 D(36,14,15,22) 178.6519 calculate D2E/DX2 analytically ! ! D92 D(36,14,15,26) -65.328 calculate D2E/DX2 analytically ! ! D93 D(9,14,28,27) -160.598 calculate D2E/DX2 analytically ! ! D94 D(9,14,28,29) -41.4025 calculate D2E/DX2 analytically ! ! D95 D(9,14,28,30) 77.9114 calculate D2E/DX2 analytically ! ! D96 D(15,14,28,27) -32.6763 calculate D2E/DX2 analytically ! ! D97 D(15,14,28,29) 86.5192 calculate D2E/DX2 analytically ! ! D98 D(15,14,28,30) -154.1669 calculate D2E/DX2 analytically ! ! D99 D(36,14,28,27) 78.8694 calculate D2E/DX2 analytically ! ! D100 D(36,14,28,29) -161.9351 calculate D2E/DX2 analytically ! ! D101 D(36,14,28,30) -42.6212 calculate D2E/DX2 analytically ! ! D102 D(14,15,16,17) 54.7572 calculate D2E/DX2 analytically ! ! D103 D(14,15,16,20) 177.6911 calculate D2E/DX2 analytically ! ! D104 D(14,15,16,21) -65.524 calculate D2E/DX2 analytically ! ! D105 D(22,15,16,17) -70.2639 calculate D2E/DX2 analytically ! ! D106 D(22,15,16,20) 52.67 calculate D2E/DX2 analytically ! ! D107 D(22,15,16,21) 169.4549 calculate D2E/DX2 analytically ! ! D108 D(26,15,16,17) 165.3132 calculate D2E/DX2 analytically ! ! D109 D(26,15,16,20) -71.7529 calculate D2E/DX2 analytically ! ! D110 D(26,15,16,21) 45.032 calculate D2E/DX2 analytically ! ! D111 D(14,15,22,23) 55.0376 calculate D2E/DX2 analytically ! ! D112 D(14,15,22,24) 173.9907 calculate D2E/DX2 analytically ! ! D113 D(14,15,22,25) -66.0587 calculate D2E/DX2 analytically ! ! D114 D(16,15,22,23) 177.0632 calculate D2E/DX2 analytically ! ! D115 D(16,15,22,24) -63.9836 calculate D2E/DX2 analytically ! ! D116 D(16,15,22,25) 55.967 calculate D2E/DX2 analytically ! ! D117 D(26,15,22,23) -55.0868 calculate D2E/DX2 analytically ! ! D118 D(26,15,22,24) 63.8664 calculate D2E/DX2 analytically ! ! D119 D(26,15,22,25) -176.1831 calculate D2E/DX2 analytically ! ! D120 D(14,15,26,27) -42.0399 calculate D2E/DX2 analytically ! ! D121 D(14,15,26,33) 74.0437 calculate D2E/DX2 analytically ! ! D122 D(14,15,26,34) -165.9714 calculate D2E/DX2 analytically ! ! D123 D(16,15,26,27) -157.8082 calculate D2E/DX2 analytically ! ! D124 D(16,15,26,33) -41.7246 calculate D2E/DX2 analytically ! ! D125 D(16,15,26,34) 78.2602 calculate D2E/DX2 analytically ! ! D126 D(22,15,26,27) 77.2301 calculate D2E/DX2 analytically ! ! D127 D(22,15,26,33) -166.6863 calculate D2E/DX2 analytically ! ! D128 D(22,15,26,34) -46.7014 calculate D2E/DX2 analytically ! ! D129 D(15,16,17,8) -52.8144 calculate D2E/DX2 analytically ! ! D130 D(15,16,17,18) -174.7059 calculate D2E/DX2 analytically ! ! D131 D(15,16,17,19) 69.87 calculate D2E/DX2 analytically ! ! D132 D(20,16,17,8) -176.2813 calculate D2E/DX2 analytically ! ! D133 D(20,16,17,18) 61.8272 calculate D2E/DX2 analytically ! ! D134 D(20,16,17,19) -53.5969 calculate D2E/DX2 analytically ! ! D135 D(21,16,17,8) 67.4623 calculate D2E/DX2 analytically ! ! D136 D(21,16,17,18) -54.4293 calculate D2E/DX2 analytically ! ! D137 D(21,16,17,19) -169.8533 calculate D2E/DX2 analytically ! ! D138 D(15,26,27,28) 22.898 calculate D2E/DX2 analytically ! ! D139 D(15,26,27,31) 145.0956 calculate D2E/DX2 analytically ! ! D140 D(15,26,27,32) -97.1038 calculate D2E/DX2 analytically ! ! D141 D(33,26,27,28) -92.2136 calculate D2E/DX2 analytically ! ! D142 D(33,26,27,31) 29.984 calculate D2E/DX2 analytically ! ! D143 D(33,26,27,32) 147.7846 calculate D2E/DX2 analytically ! ! D144 D(34,26,27,28) 144.8457 calculate D2E/DX2 analytically ! ! D145 D(34,26,27,31) -92.9567 calculate D2E/DX2 analytically ! ! D146 D(34,26,27,32) 24.8439 calculate D2E/DX2 analytically ! ! D147 D(15,26,34,35) -178.3809 calculate D2E/DX2 analytically ! ! D148 D(27,26,34,35) 63.602 calculate D2E/DX2 analytically ! ! D149 D(33,26,34,35) -59.2822 calculate D2E/DX2 analytically ! ! D150 D(26,27,28,14) 5.9655 calculate D2E/DX2 analytically ! ! D151 D(26,27,28,29) -113.355 calculate D2E/DX2 analytically ! ! D152 D(26,27,28,30) 127.3031 calculate D2E/DX2 analytically ! ! D153 D(31,27,28,14) -115.8187 calculate D2E/DX2 analytically ! ! D154 D(31,27,28,29) 124.8608 calculate D2E/DX2 analytically ! ! D155 D(31,27,28,30) 5.5189 calculate D2E/DX2 analytically ! ! D156 D(32,27,28,14) 124.1037 calculate D2E/DX2 analytically ! ! D157 D(32,27,28,29) 4.7832 calculate D2E/DX2 analytically ! ! D158 D(32,27,28,30) -114.5587 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.034015 0.016919 -0.025952 2 6 0 0.037148 -0.015074 1.492192 3 6 0 1.266683 -0.059067 2.165614 4 6 0 1.355761 -0.071019 3.551416 5 6 0 0.176072 -0.042866 4.298622 6 6 0 -1.057347 -0.001440 3.648422 7 6 0 -1.151285 0.018437 2.247829 8 6 0 -2.522186 0.012908 1.562643 9 6 0 -2.431234 0.482336 0.084935 10 6 0 -1.332968 -0.309068 -0.634643 11 1 0 -1.324879 -0.076626 -1.706372 12 1 0 -1.541553 -1.385393 -0.545186 13 1 0 -2.132695 1.542111 0.073693 14 6 0 -3.816966 0.353094 -0.553114 15 6 0 -4.893855 1.208366 0.164065 16 6 0 -4.994239 0.739802 1.624267 17 6 0 -3.625119 0.775979 2.335904 18 1 0 -3.752653 0.342371 3.334241 19 1 0 -3.304178 1.813232 2.495286 20 1 0 -5.718713 1.348807 2.179576 21 1 0 -5.375504 -0.292386 1.640315 22 6 0 -4.617629 2.726968 0.105887 23 1 0 -4.488633 3.087947 -0.919354 24 1 0 -5.465810 3.268288 0.534561 25 1 0 -3.720091 3.005357 0.665278 26 6 0 -6.113397 0.878013 -0.721624 27 6 0 -5.555059 0.911386 -2.174668 28 6 0 -4.020433 0.665412 -2.051254 29 1 0 -3.456577 1.557745 -2.347834 30 1 0 -3.677078 -0.152155 -2.692998 31 1 0 -6.042844 0.162037 -2.808556 32 1 0 -5.770980 1.892377 -2.611297 33 1 0 -6.438348 -0.148100 -0.480571 34 8 0 -7.187548 1.781063 -0.483150 35 1 0 -7.929932 1.510791 -1.044667 36 1 0 -4.124033 -0.698198 -0.413042 37 1 0 -2.848656 -1.041586 1.520375 38 1 0 -1.960720 0.011382 4.253501 39 8 0 0.288461 -0.060825 5.664568 40 1 0 -0.601007 -0.033481 6.050000 41 1 0 2.312606 -0.106832 4.062455 42 1 0 2.183111 -0.085799 1.579012 43 1 0 0.340595 1.018580 -0.365640 44 1 0 0.796867 -0.672575 -0.410407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518484 0.000000 3 C 2.515593 1.402566 0.000000 4 C 3.814748 2.445869 1.388713 0.000000 5 C 4.327319 2.810004 2.395707 1.396702 0.000000 6 C 3.833071 2.418147 2.757381 2.416059 1.394918 7 C 2.564180 1.408717 2.420606 2.827123 2.443642 8 C 3.009620 2.560456 3.837223 4.358983 3.843083 9 C 2.511247 2.884562 4.277492 5.163722 4.982874 10 C 1.531474 2.546974 3.829116 4.980865 5.165769 11 H 2.163135 3.477027 4.659268 5.901711 6.189826 12 H 2.172210 2.919072 4.122350 5.186922 5.311788 13 H 2.651560 3.024100 4.300660 5.183249 5.068785 14 C 3.901405 4.378700 5.779692 6.616958 6.296068 15 C 5.073416 5.251239 6.600364 7.222788 6.660653 16 C 5.341266 5.089414 6.334855 6.685345 5.873403 17 C 4.420836 3.840548 4.965483 5.196541 4.355665 18 H 5.073033 4.228889 5.169195 5.129713 4.063659 19 H 4.552682 3.938700 4.950450 5.136229 4.336964 20 H 6.303344 5.955048 7.125872 7.344796 6.416821 21 H 5.668775 5.421775 6.667010 7.000803 6.160264 22 C 5.385122 5.577417 6.828587 7.441895 6.944824 23 H 5.539289 5.993912 7.248750 8.007733 7.667381 24 H 6.413552 6.479202 7.684926 8.172284 7.547365 25 H 4.847873 4.891179 6.042319 6.599860 6.137828 26 C 6.246287 6.597559 7.979965 8.657243 8.099895 27 C 6.054320 6.751071 8.143463 9.028432 8.698272 28 C 4.578312 5.429828 6.801503 7.799725 7.644164 29 H 4.466488 5.424543 6.730117 7.785411 7.741671 30 H 4.573175 5.597327 6.932211 8.020521 7.983824 31 H 6.685220 7.449436 8.844232 9.759248 9.446104 32 H 6.625656 7.362835 8.726724 9.624157 9.319848 33 H 6.490407 6.770638 8.147253 8.775591 8.161024 34 O 7.447966 7.702227 9.048538 9.627879 8.967439 35 H 8.166632 8.499311 9.866514 10.480945 9.832187 36 H 4.236813 4.627310 6.009806 6.792526 6.412498 37 H 3.438219 3.063068 4.279917 4.769093 4.226710 38 H 4.721516 3.408373 3.844524 3.390983 2.137957 39 O 5.696736 4.180188 3.633125 2.367413 1.370680 40 H 6.109254 4.602304 4.310147 3.173842 1.916055 41 H 4.682132 3.434004 2.166619 1.085355 2.150498 42 H 2.684227 2.148883 1.088420 2.138949 3.380285 43 H 1.101228 2.147570 2.902793 4.190598 4.786342 44 H 1.097794 2.151595 2.689425 4.046019 4.791333 6 7 8 9 10 6 C 0.000000 7 C 1.403880 0.000000 8 C 2.548810 1.532606 0.000000 9 C 3.849681 2.555696 1.553144 0.000000 10 C 4.302935 2.906702 2.519123 1.533070 0.000000 11 H 5.362000 3.959151 3.482531 2.178357 1.096675 12 H 4.442537 3.150236 2.712901 2.162637 1.099994 13 H 4.039507 2.830480 2.169594 1.101079 2.137327 14 C 5.039255 3.881125 2.503719 1.531033 2.572033 15 C 5.321951 4.445765 3.001658 2.568634 3.952272 16 C 4.488404 3.959481 2.577444 3.000804 4.428060 17 C 2.986727 2.588722 1.548118 2.564849 3.905821 18 H 2.735250 2.837664 2.182007 3.510516 4.693750 19 H 3.109824 2.813800 2.173132 2.888444 4.264538 20 H 5.070405 4.757724 3.518951 3.993220 5.468376 21 H 4.771125 4.278985 2.870655 3.418790 4.638730 22 C 5.715714 4.892811 3.725473 3.133550 4.533752 23 H 6.494814 5.530898 4.413965 3.468529 4.645320 24 H 6.310452 5.666740 4.507702 4.143953 5.589714 25 H 5.003017 4.245576 3.345892 2.891986 4.286440 26 C 6.740503 5.846287 4.343164 3.790174 4.926381 27 C 7.414246 6.304686 4.896231 3.879197 4.656956 28 C 6.458396 5.208906 3.966202 2.668778 3.190434 29 H 6.643979 5.366932 4.307139 2.850649 3.306014 30 H 6.862894 5.551621 4.412653 3.109922 3.123507 31 H 8.159319 7.036690 5.614682 4.638815 5.208721 32 H 8.061573 6.961633 5.613274 4.517940 5.333805 33 H 6.784193 5.951885 4.420065 4.095633 5.110241 34 O 7.604379 6.855769 5.392332 4.963057 6.218337 35 H 8.458390 7.682299 6.187523 5.706961 6.855651 36 H 5.136684 4.053520 2.641006 2.123018 2.826760 37 H 2.969727 2.129297 1.104684 2.134729 2.734593 38 H 1.087368 2.162858 2.748810 4.221388 4.938695 39 O 2.424782 3.708538 4.973023 6.230896 6.509279 40 H 2.444759 3.842135 4.881542 6.260815 6.730243 41 H 3.396926 3.912429 5.444135 6.218666 5.949272 42 H 3.845795 3.402408 4.706361 4.883362 4.160880 43 H 4.371199 3.171153 3.595159 2.858954 2.153096 44 H 4.512496 3.367345 3.921598 3.464076 2.172237 11 12 13 14 15 11 H 0.000000 12 H 1.763001 0.000000 13 H 2.538013 3.050040 0.000000 14 C 2.779417 2.863548 2.154858 0.000000 15 C 4.229341 4.297505 2.782724 1.550975 0.000000 16 C 5.022342 4.598264 3.352076 2.505295 1.536821 17 C 4.728428 4.160945 2.816361 2.926100 2.552162 18 H 5.610474 4.787911 3.833381 3.887901 3.478836 19 H 5.014291 4.752107 2.703700 3.418727 2.885745 20 H 6.036408 5.687605 4.163128 3.475008 2.182292 21 H 5.258748 4.546456 4.041720 2.767095 2.159527 22 C 4.688990 5.176646 2.753148 2.590487 1.544616 23 H 4.543486 5.369922 2.987674 2.839840 2.206995 24 H 5.775599 6.182427 3.781764 3.521375 2.169719 25 H 4.567317 5.048756 2.238501 2.920336 2.204112 26 C 4.981061 5.104497 4.113337 2.361680 1.543004 27 C 4.369198 4.902921 4.143129 2.441740 2.448481 28 C 2.817016 3.552308 2.974484 1.543816 2.442397 29 H 2.761662 3.947014 2.759837 2.191366 2.915043 30 H 2.551857 3.270235 3.593081 2.203168 3.390335 31 H 4.850873 5.270580 5.049874 3.174596 3.354319 32 H 4.946077 5.735909 4.535303 3.228573 2.989959 33 H 5.258827 5.051106 4.658612 2.669851 2.154302 34 O 6.270420 6.473605 5.091042 3.661259 2.451102 35 H 6.825282 7.031981 5.904208 4.300975 3.281808 36 H 3.145523 2.675612 3.036663 1.104140 2.135571 37 H 3.696612 2.468454 3.046471 2.679947 3.329369 38 H 5.994341 5.015384 4.454604 5.163909 5.172961 39 O 7.545454 6.607910 6.299943 7.462267 7.663078 40 H 7.790196 6.797704 6.367481 7.354790 7.390193 41 H 6.819939 6.141630 6.195961 7.686784 8.298208 42 H 4.806227 4.480433 4.852036 6.382750 7.332146 43 H 2.402258 3.058399 2.565982 4.214657 5.264606 44 H 2.556655 2.448363 3.704257 4.728616 6.020986 16 17 18 19 20 16 C 0.000000 17 C 1.543446 0.000000 18 H 2.150232 1.095882 0.000000 19 H 2.183399 1.097406 1.751687 0.000000 20 H 1.097322 2.176168 2.492299 2.478980 0.000000 21 H 1.100470 2.165432 2.430215 3.074898 1.761281 22 C 2.529060 3.124806 4.105698 2.875639 2.722481 23 H 3.498490 4.085041 5.115947 3.832440 3.760462 24 H 2.793399 3.583934 4.397056 3.261025 2.540559 25 H 2.770533 2.787496 3.770399 2.223302 3.005286 26 C 2.602849 3.943402 4.723353 4.372054 2.965533 27 C 3.843939 4.907979 5.824132 5.261964 4.379219 28 C 3.803063 4.406320 5.401816 4.743579 4.609892 29 H 4.337168 4.751523 5.818142 4.852248 5.065408 30 H 4.601009 5.114097 6.047965 5.560584 5.492098 31 H 4.591656 5.717324 6.558311 6.193341 5.137601 32 H 4.457775 5.506892 6.467270 5.671734 4.821894 33 H 2.702622 4.086651 4.691088 4.746111 3.136079 34 O 3.214970 4.652758 5.332992 4.894147 3.071552 35 H 4.041773 5.522647 6.163579 5.832696 3.912988 36 H 2.641161 3.158926 3.906768 3.929098 3.668092 37 H 2.790639 2.138113 2.454110 3.050892 3.792855 38 H 4.079914 2.651793 2.040984 2.853570 4.495817 39 O 6.698653 5.205416 4.682264 5.144268 7.086492 40 H 6.283754 4.857467 4.177258 4.832543 6.563674 41 H 7.749292 6.246351 6.125312 6.139293 8.376526 42 H 7.224819 5.920395 6.204631 5.878453 8.053421 43 H 5.700694 4.804590 5.558872 4.701143 6.580455 44 H 6.298541 5.403193 5.979184 5.607215 7.297039 21 22 23 24 25 21 H 0.000000 22 C 3.470641 0.000000 23 H 4.331870 1.094561 0.000000 24 H 3.729510 1.093709 1.761041 0.000000 25 H 3.816569 1.093615 1.763104 1.770241 0.000000 26 C 2.737348 2.518081 2.750048 2.776830 3.489556 27 C 4.004422 3.062033 2.729560 3.592057 3.977074 28 C 4.047379 3.043011 2.714606 3.943414 3.597929 29 H 4.796937 2.955651 2.333927 3.907836 3.353187 30 H 4.656385 4.124045 3.781891 5.031514 4.609745 31 H 4.521537 4.135708 3.813870 4.599804 5.054421 32 H 4.796436 3.067547 2.436488 3.447127 4.022538 33 H 2.376681 3.453254 3.803409 3.694324 4.318122 34 O 3.477326 2.801104 3.030241 2.492379 3.852407 35 H 4.121369 3.711363 3.787568 3.413892 4.783347 36 H 2.438675 3.499241 3.837210 4.293173 3.878435 37 H 2.638304 4.396823 5.069009 5.137737 4.227096 38 H 4.310657 5.624613 6.527941 6.060000 4.993457 39 O 6.951887 7.920887 8.722581 8.397119 7.103722 40 H 6.504474 7.686730 8.569063 8.061517 6.925204 41 H 8.062768 8.468354 9.015646 9.183748 7.590781 42 H 7.561686 7.505453 7.799144 8.417052 6.725916 43 H 6.198087 5.265446 5.283022 6.291732 4.636729 44 H 6.515226 6.414064 6.506694 7.459523 5.923444 26 27 28 29 30 26 C 0.000000 27 C 1.556981 0.000000 28 C 2.488697 1.559106 0.000000 29 H 3.188305 2.202589 1.096427 0.000000 30 H 3.298971 2.219595 1.094598 1.758271 0.000000 31 H 2.207460 1.096025 2.217440 2.974735 2.389335 32 H 2.171877 1.095268 2.209865 2.353265 2.927664 33 H 1.102999 2.184644 2.995857 3.909928 3.538285 34 O 1.423437 2.506510 3.705974 4.176969 4.576479 35 H 1.950530 2.697445 4.124569 4.659545 4.854808 36 H 2.556801 2.782431 2.133989 3.046014 2.386657 37 H 4.401131 4.979163 4.128371 4.699908 4.385189 38 H 6.538168 7.419611 6.664841 6.943086 7.157267 39 O 9.091130 9.825759 8.867238 8.991311 9.251094 40 H 8.779075 9.647827 8.821068 9.011654 9.269105 41 H 9.739345 10.091512 8.836356 8.783285 9.028538 42 H 8.663365 8.658161 7.226832 7.065934 7.252329 43 H 6.465330 6.167886 4.688773 4.317211 4.788414 44 H 7.088929 6.780008 5.262031 5.178777 5.049479 31 32 33 34 35 31 H 0.000000 32 H 1.762639 0.000000 33 H 2.381621 3.024718 0.000000 34 O 3.055995 2.558919 2.069535 0.000000 35 H 2.914025 2.694627 2.301075 0.969270 0.000000 36 H 3.187528 3.775691 2.379753 3.941672 4.445611 37 H 5.512821 5.849687 4.205710 5.550446 6.238064 38 H 8.158375 8.073516 6.518130 7.272369 8.120979 39 O 10.579647 10.441349 9.111549 9.852802 10.725009 40 H 10.398357 10.269158 8.759912 9.452891 10.316600 41 H 10.821120 10.671465 9.860019 10.699514 11.558935 42 H 9.326227 9.205402 8.864272 9.774811 10.569126 43 H 6.888382 6.569463 6.879566 7.567571 8.312940 44 H 7.295845 7.386441 7.254539 8.353234 9.018115 36 37 38 39 40 36 H 0.000000 37 H 2.341496 0.000000 38 H 5.192306 3.060579 0.000000 39 O 7.537485 5.289398 2.656152 0.000000 40 H 7.390836 5.156132 2.253496 0.969773 0.000000 41 H 7.861940 5.828770 4.279228 2.581868 3.527727 42 H 6.642542 5.122074 4.932917 4.503564 5.267237 43 H 4.783563 4.239418 5.258038 6.126275 6.569162 44 H 4.920967 4.141730 5.461146 6.126829 6.640734 41 42 43 44 41 H 0.000000 42 H 2.486906 0.000000 43 H 4.976284 2.897617 0.000000 44 H 4.756472 2.494747 1.752196 0.000000 Stoichiometry C18H24O2 Framework group C1[X(C18H24O2)] Deg. of freedom 126 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 1.580414 2.445909 0.201409 2 6 0 2.469220 1.218720 0.102298 3 6 0 3.845668 1.359718 0.331864 4 6 0 4.722558 0.284159 0.279323 5 6 0 4.212676 -0.981748 -0.017787 6 6 0 2.847061 -1.143323 -0.251849 7 6 0 1.956336 -0.059845 -0.192161 8 6 0 0.469281 -0.260689 -0.503944 9 6 0 -0.397820 0.907437 0.040001 10 6 0 0.196965 2.242368 -0.423133 11 1 0 -0.459037 3.076850 -0.147457 12 1 0 0.271401 2.246719 -1.520597 13 1 0 -0.352427 0.892246 1.140039 14 6 0 -1.847665 0.682183 -0.397345 15 6 0 -2.438020 -0.650388 0.132994 16 6 0 -1.588730 -1.809654 -0.411641 17 6 0 -0.093113 -1.636791 -0.071826 18 1 0 0.460520 -2.441727 -0.568339 19 1 0 0.073028 -1.774311 1.004179 20 1 0 -1.949527 -2.771383 -0.025609 21 1 0 -1.701973 -1.849113 -1.505557 22 6 0 -2.517947 -0.721865 1.673884 23 1 0 -3.073307 0.118756 2.101663 24 1 0 -3.038763 -1.636992 1.969676 25 1 0 -1.528199 -0.729644 2.138999 26 6 0 -3.864111 -0.546239 -0.446901 27 6 0 -4.268752 0.938647 -0.211168 28 6 0 -2.933315 1.732018 -0.077069 29 1 0 -2.813078 2.125750 0.939135 30 1 0 -2.889315 2.590336 -0.754933 31 1 0 -4.893299 1.318165 -1.027978 32 1 0 -4.865585 0.998648 0.705238 33 1 0 -3.803091 -0.738592 -1.531282 34 8 0 -4.738362 -1.496531 0.152099 35 1 0 -5.607342 -1.402567 -0.266861 36 1 0 -1.826590 0.586362 -1.497118 37 1 0 0.369702 -0.218390 -1.603317 38 1 0 2.477216 -2.137904 -0.489320 39 8 0 5.097643 -2.027177 -0.069503 40 1 0 4.608896 -2.838027 -0.279522 41 1 0 5.786450 0.404765 0.457040 42 1 0 4.239050 2.348990 0.558243 43 1 0 1.451841 2.712683 1.262071 44 1 0 2.084950 3.304342 -0.260854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051526 0.1861228 0.1591411 Standard basis: 6-31G(d) (6D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1618.6508914954 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.60D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-13362/385240/Gau-24579.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -850.816098176 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 348 NBasis= 348 NAE= 74 NBE= 74 NFC= 0 NFV= 0 NROrb= 348 NOA= 74 NOB= 74 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 45 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=11111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 1.87D+02 6.22D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.96D+01 1.36D+00. 132 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 2.62D-01 6.74D-02. 132 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 9.78D-04 2.42D-03. 132 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 1.18D-06 7.83D-05. 74 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 8.53D-10 2.53D-06. 6 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 5.65D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 2.03D-14 1.00D-09 XBig12= 6.27D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 742 with 135 vectors. Isotropic polarizability for W= 0.000000 184.90 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17110 -19.14092 -10.23905 -10.22723 -10.18960 Alpha occ. eigenvalues -- -10.18902 -10.18451 -10.18174 -10.18069 -10.17990 Alpha occ. eigenvalues -- -10.17942 -10.17938 -10.17919 -10.17892 -10.17813 Alpha occ. eigenvalues -- -10.17787 -10.17696 -10.17510 -10.17453 -10.16327 Alpha occ. eigenvalues -- -1.05045 -1.01379 -0.86326 -0.84387 -0.80239 Alpha occ. eigenvalues -- -0.78336 -0.75314 -0.73856 -0.71856 -0.70039 Alpha occ. eigenvalues -- -0.67868 -0.66714 -0.62695 -0.61385 -0.60154 Alpha occ. eigenvalues -- -0.57538 -0.56323 -0.54940 -0.52803 -0.52388 Alpha occ. eigenvalues -- -0.50268 -0.48657 -0.47590 -0.45717 -0.45108 Alpha occ. eigenvalues -- -0.44232 -0.42900 -0.41914 -0.41557 -0.41457 Alpha occ. eigenvalues -- -0.41360 -0.40885 -0.39617 -0.39205 -0.38114 Alpha occ. eigenvalues -- -0.37584 -0.36950 -0.36332 -0.35892 -0.35578 Alpha occ. eigenvalues -- -0.34648 -0.34130 -0.33137 -0.32833 -0.32412 Alpha occ. eigenvalues -- -0.31711 -0.30601 -0.30555 -0.30176 -0.28531 Alpha occ. eigenvalues -- -0.27436 -0.25870 -0.23639 -0.20557 Alpha virt. eigenvalues -- 0.00491 0.02078 0.06956 0.07220 0.08383 Alpha virt. eigenvalues -- 0.09265 0.10217 0.10677 0.11494 0.12085 Alpha virt. eigenvalues -- 0.13485 0.13984 0.14448 0.14962 0.16140 Alpha virt. eigenvalues -- 0.16388 0.16897 0.17676 0.18039 0.18139 Alpha virt. eigenvalues -- 0.18625 0.19163 0.20293 0.21022 0.21164 Alpha virt. eigenvalues -- 0.21422 0.21840 0.22753 0.23082 0.23720 Alpha virt. eigenvalues -- 0.24551 0.24596 0.25640 0.25816 0.26931 Alpha virt. eigenvalues -- 0.27409 0.28047 0.28663 0.29121 0.30973 Alpha virt. eigenvalues -- 0.31589 0.32108 0.33667 0.34861 0.35261 Alpha virt. eigenvalues -- 0.38591 0.40225 0.42015 0.48398 0.50401 Alpha virt. eigenvalues -- 0.51509 0.51754 0.52195 0.52869 0.53427 Alpha virt. eigenvalues -- 0.54612 0.55391 0.55678 0.56860 0.57365 Alpha virt. eigenvalues -- 0.58732 0.59851 0.60269 0.61146 0.61949 Alpha virt. eigenvalues -- 0.62574 0.62921 0.63402 0.64667 0.64994 Alpha virt. eigenvalues -- 0.65803 0.66498 0.66988 0.67446 0.68047 Alpha virt. eigenvalues -- 0.70054 0.70409 0.72348 0.73445 0.73767 Alpha virt. eigenvalues -- 0.74442 0.75910 0.76551 0.77158 0.78085 Alpha virt. eigenvalues -- 0.79155 0.80230 0.81603 0.82498 0.83620 Alpha virt. eigenvalues -- 0.83879 0.84345 0.84943 0.86217 0.86568 Alpha virt. eigenvalues -- 0.86982 0.87332 0.87709 0.88346 0.89376 Alpha virt. eigenvalues -- 0.89572 0.90240 0.90990 0.92134 0.92441 Alpha virt. eigenvalues -- 0.92788 0.93860 0.94324 0.95109 0.95494 Alpha virt. eigenvalues -- 0.95908 0.96578 0.97214 0.97260 0.97791 Alpha virt. eigenvalues -- 0.98869 0.99820 1.00820 1.01038 1.02749 Alpha virt. eigenvalues -- 1.03723 1.04478 1.05673 1.07021 1.07923 Alpha virt. eigenvalues -- 1.10176 1.12228 1.15743 1.17427 1.18198 Alpha virt. eigenvalues -- 1.20037 1.20604 1.21789 1.24318 1.25365 Alpha virt. eigenvalues -- 1.26284 1.27534 1.28823 1.33548 1.34192 Alpha virt. eigenvalues -- 1.36953 1.37607 1.38502 1.40039 1.43177 Alpha virt. eigenvalues -- 1.43471 1.47256 1.48485 1.49481 1.52185 Alpha virt. eigenvalues -- 1.54592 1.56148 1.60314 1.60953 1.63268 Alpha virt. eigenvalues -- 1.64034 1.66784 1.68409 1.69409 1.72334 Alpha virt. eigenvalues -- 1.73652 1.73990 1.75459 1.76205 1.77391 Alpha virt. eigenvalues -- 1.78086 1.79294 1.79611 1.79995 1.81801 Alpha virt. eigenvalues -- 1.83493 1.84798 1.84865 1.87985 1.88137 Alpha virt. eigenvalues -- 1.89240 1.89447 1.90370 1.91413 1.92581 Alpha virt. eigenvalues -- 1.94231 1.95248 1.96532 1.96811 1.97827 Alpha virt. eigenvalues -- 1.99122 1.99483 2.00020 2.02074 2.02906 Alpha virt. eigenvalues -- 2.03268 2.03844 2.06122 2.06734 2.08454 Alpha virt. eigenvalues -- 2.10353 2.11276 2.11731 2.13849 2.15213 Alpha virt. eigenvalues -- 2.17087 2.17837 2.18992 2.20759 2.21031 Alpha virt. eigenvalues -- 2.23160 2.25289 2.27042 2.27920 2.29432 Alpha virt. eigenvalues -- 2.30478 2.30869 2.31938 2.33467 2.34713 Alpha virt. eigenvalues -- 2.36924 2.37165 2.41400 2.41688 2.43475 Alpha virt. eigenvalues -- 2.43851 2.45396 2.45790 2.46034 2.50381 Alpha virt. eigenvalues -- 2.52019 2.52292 2.55470 2.56171 2.58162 Alpha virt. eigenvalues -- 2.59202 2.60146 2.63852 2.65194 2.66842 Alpha virt. eigenvalues -- 2.68067 2.69864 2.72062 2.73485 2.74562 Alpha virt. eigenvalues -- 2.76527 2.79907 2.82734 2.85223 2.86576 Alpha virt. eigenvalues -- 2.88779 2.90842 2.93378 2.96200 2.97377 Alpha virt. eigenvalues -- 3.01522 3.03975 3.18367 3.43209 3.88802 Alpha virt. eigenvalues -- 3.95310 4.11006 4.13597 4.15931 4.19839 Alpha virt. eigenvalues -- 4.24441 4.26221 4.28366 4.31771 4.35431 Alpha virt. eigenvalues -- 4.38542 4.45591 4.46605 4.56156 4.62285 Alpha virt. eigenvalues -- 4.67144 4.72167 4.81283 4.82305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177892 0.343955 -0.073732 0.006931 -0.000029 0.011208 2 C 0.343955 4.779106 0.495190 -0.025440 -0.036651 -0.050651 3 C -0.073732 0.495190 5.020900 0.509092 -0.008329 -0.062106 4 C 0.006931 -0.025440 0.509092 4.974542 0.538551 -0.069007 5 C -0.000029 -0.036651 -0.008329 0.538551 4.503024 0.473568 6 C 0.011208 -0.050651 -0.062106 -0.069007 0.473568 5.317319 7 C -0.048056 0.567761 -0.006953 -0.037877 0.003840 0.432572 8 C -0.030441 -0.043750 0.009754 0.000037 0.005023 -0.061699 9 C -0.034325 -0.013192 0.000125 0.000011 -0.000095 0.004316 10 C 0.344684 -0.026944 0.003734 -0.000201 0.000015 -0.000357 11 H -0.029075 0.003337 -0.000128 0.000002 0.000000 0.000016 12 H -0.036880 -0.002053 -0.000012 0.000001 -0.000004 -0.000147 13 H -0.000424 -0.002926 -0.000268 -0.000002 -0.000004 0.000268 14 C 0.003489 0.000777 0.000003 0.000000 0.000001 -0.000176 15 C -0.000122 0.000000 0.000000 0.000000 0.000000 0.000007 16 C -0.000010 -0.000073 0.000001 0.000000 -0.000004 0.000331 17 C 0.000165 0.003137 -0.000149 0.000010 0.000374 -0.006363 18 H -0.000006 -0.000269 0.000001 -0.000001 0.000441 0.001845 19 H -0.000013 0.000367 -0.000012 -0.000008 -0.000191 0.000287 20 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000032 22 C -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000006 0.000004 0.000000 0.000000 0.000000 0.000000 26 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000107 -0.000005 0.000000 0.000000 0.000000 0.000001 29 H -0.000048 -0.000001 0.000000 0.000000 0.000000 0.000000 30 H -0.000010 -0.000002 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000076 -0.000073 -0.000001 0.000000 0.000000 -0.000003 37 H 0.001143 -0.003091 -0.000313 0.000050 -0.000211 -0.003267 38 H -0.000181 0.004956 0.000560 0.005463 -0.049249 0.331311 39 O 0.000000 0.000530 0.002624 -0.050077 0.276615 -0.053689 40 H -0.000001 -0.000027 -0.000179 0.006226 -0.032930 -0.004147 41 H -0.000146 0.003613 -0.039454 0.344747 -0.035696 0.006642 42 H -0.008991 -0.045111 0.354512 -0.045117 0.004555 0.000710 43 H 0.356786 -0.031086 -0.002943 -0.000159 0.000053 -0.000285 44 H 0.361429 -0.033868 -0.003946 0.000132 0.000018 -0.000165 7 8 9 10 11 12 1 C -0.048056 -0.030441 -0.034325 0.344684 -0.029075 -0.036880 2 C 0.567761 -0.043750 -0.013192 -0.026944 0.003337 -0.002053 3 C -0.006953 0.009754 0.000125 0.003734 -0.000128 -0.000012 4 C -0.037877 0.000037 0.000011 -0.000201 0.000002 0.000001 5 C 0.003840 0.005023 -0.000095 0.000015 0.000000 -0.000004 6 C 0.432572 -0.061699 0.004316 -0.000357 0.000016 -0.000147 7 C 4.777441 0.324724 -0.027871 -0.013017 0.000601 0.000061 8 C 0.324724 5.139316 0.358737 -0.032538 0.004334 -0.007433 9 C -0.027871 0.358737 4.984802 0.367190 -0.032308 -0.041437 10 C -0.013017 -0.032538 0.367190 5.068042 0.361058 0.367794 11 H 0.000601 0.004334 -0.032308 0.361058 0.605979 -0.036929 12 H 0.000061 -0.007433 -0.041437 0.367794 -0.036929 0.613152 13 H 0.000298 -0.049281 0.370247 -0.054386 -0.002883 0.006569 14 C 0.003647 -0.027088 0.368966 -0.037388 -0.007548 -0.004080 15 C 0.000115 -0.011280 -0.022148 0.004212 0.000028 -0.000046 16 C 0.003322 -0.035713 -0.013106 0.000056 -0.000007 -0.000018 17 C -0.033440 0.359826 -0.036949 0.005083 -0.000152 0.000196 18 H -0.009718 -0.027306 0.004954 -0.000139 0.000003 -0.000004 19 H 0.000218 -0.040917 -0.006431 -0.000014 0.000002 0.000004 20 H -0.000077 0.004055 0.000058 0.000008 0.000000 0.000000 21 H 0.000102 -0.004940 -0.000683 -0.000017 0.000000 -0.000006 22 C -0.000006 -0.001927 -0.007144 0.000146 -0.000008 0.000000 23 H -0.000001 0.000044 -0.000136 -0.000030 -0.000002 0.000000 24 H 0.000000 0.000026 0.000157 0.000000 0.000000 0.000000 25 H -0.000063 0.000276 0.000354 -0.000080 0.000003 -0.000001 26 C 0.000000 0.000321 0.004220 -0.000159 -0.000007 -0.000001 27 C 0.000002 -0.000153 0.004322 0.000138 -0.000033 -0.000015 28 C -0.000093 0.003806 -0.029182 -0.005006 0.004650 -0.000552 29 H 0.000001 0.000036 -0.005003 -0.000642 0.000996 0.000101 30 H 0.000004 -0.000083 -0.000569 0.001324 0.000769 0.000242 31 H 0.000000 0.000003 -0.000083 -0.000005 0.000003 0.000000 32 H 0.000000 0.000002 -0.000127 0.000002 0.000002 0.000000 33 H 0.000000 -0.000013 -0.000123 0.000007 -0.000001 -0.000001 34 O 0.000000 -0.000002 -0.000046 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 36 H 0.000316 -0.009458 -0.047216 -0.005962 -0.000159 0.004541 37 H -0.033055 0.351284 -0.046721 -0.008090 -0.000062 0.005894 38 H -0.032223 -0.011945 0.000149 0.000005 0.000000 0.000000 39 O 0.004192 -0.000062 0.000000 0.000000 0.000000 0.000000 40 H 0.000781 -0.000015 0.000000 0.000000 0.000000 0.000000 41 H 0.000489 0.000010 0.000000 0.000002 0.000000 0.000000 42 H 0.004906 -0.000183 0.000006 0.000199 -0.000005 -0.000003 43 H -0.002155 0.001068 -0.007077 -0.034402 -0.005369 0.005848 44 H 0.002030 -0.000007 0.004837 -0.030414 -0.001300 -0.005310 13 14 15 16 17 18 1 C -0.000424 0.003489 -0.000122 -0.000010 0.000165 -0.000006 2 C -0.002926 0.000777 0.000000 -0.000073 0.003137 -0.000269 3 C -0.000268 0.000003 0.000000 0.000001 -0.000149 0.000001 4 C -0.000002 0.000000 0.000000 0.000000 0.000010 -0.000001 5 C -0.000004 0.000001 0.000000 -0.000004 0.000374 0.000441 6 C 0.000268 -0.000176 0.000007 0.000331 -0.006363 0.001845 7 C 0.000298 0.003647 0.000115 0.003322 -0.033440 -0.009718 8 C -0.049281 -0.027088 -0.011280 -0.035713 0.359826 -0.027306 9 C 0.370247 0.368966 -0.022148 -0.013106 -0.036949 0.004954 10 C -0.054386 -0.037388 0.004212 0.000056 0.005083 -0.000139 11 H -0.002883 -0.007548 0.000028 -0.000007 -0.000152 0.000003 12 H 0.006569 -0.004080 -0.000046 -0.000018 0.000196 -0.000004 13 H 0.641197 -0.044561 -0.010533 0.000099 -0.005239 -0.000039 14 C -0.044561 5.043969 0.367100 -0.043837 -0.017028 0.000153 15 C -0.010533 0.367100 4.934657 0.380029 -0.032122 0.004350 16 C 0.000099 -0.043837 0.380029 5.089548 0.350457 -0.032687 17 C -0.005239 -0.017028 -0.032122 0.350457 5.085322 0.358935 18 H -0.000039 0.000153 0.004350 -0.032687 0.358935 0.613617 19 H 0.003162 -0.000528 -0.006198 -0.034179 0.368335 -0.038903 20 H -0.000017 0.005801 -0.031988 0.362752 -0.032509 -0.001892 21 H 0.000062 -0.006918 -0.034281 0.359444 -0.038526 -0.005236 22 C 0.003495 -0.053510 0.364363 -0.063088 -0.004814 0.000115 23 H 0.000347 -0.005871 -0.028696 0.005285 0.000033 0.000001 24 H -0.000077 0.005162 -0.027187 -0.003875 -0.000215 -0.000021 25 H 0.003529 -0.004486 -0.031134 -0.005885 0.001721 -0.000061 26 C 0.000175 -0.056632 0.365594 -0.037902 0.004022 -0.000106 27 C -0.000019 -0.056298 -0.061345 0.007007 -0.000195 0.000003 28 C -0.003872 0.361919 -0.047732 0.005787 0.000320 0.000009 29 H 0.004054 -0.036721 -0.004136 0.000006 -0.000016 0.000000 30 H -0.000161 -0.023303 0.004731 -0.000167 -0.000006 0.000000 31 H 0.000002 0.001138 0.004696 -0.000158 0.000003 0.000000 32 H -0.000013 0.003069 -0.005326 -0.000126 0.000003 0.000000 33 H -0.000013 -0.003414 -0.053679 -0.012354 0.000074 -0.000008 34 O 0.000000 0.002189 -0.046149 0.002320 0.000009 0.000000 35 H 0.000000 -0.000320 0.007666 -0.000139 0.000004 0.000000 36 H 0.007201 0.360166 -0.050256 -0.007732 -0.001302 -0.000097 37 H 0.006916 -0.007705 -0.001585 -0.001575 -0.049059 -0.005679 38 H -0.000005 -0.000001 -0.000001 -0.000221 0.003914 0.005186 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 40 H 0.000000 0.000000 0.000000 0.000000 -0.000007 -0.000028 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H -0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 43 H 0.004484 -0.000026 0.000003 0.000000 0.000041 0.000000 44 H 0.000122 -0.000110 0.000001 0.000000 0.000002 0.000000 19 20 21 22 23 24 1 C -0.000013 0.000000 0.000000 -0.000003 0.000000 0.000000 2 C 0.000367 0.000001 0.000003 -0.000001 0.000000 0.000000 3 C -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000191 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000287 -0.000001 -0.000032 0.000000 0.000000 0.000000 7 C 0.000218 -0.000077 0.000102 -0.000006 -0.000001 0.000000 8 C -0.040917 0.004055 -0.004940 -0.001927 0.000044 0.000026 9 C -0.006431 0.000058 -0.000683 -0.007144 -0.000136 0.000157 10 C -0.000014 0.000008 -0.000017 0.000146 -0.000030 0.000000 11 H 0.000002 0.000000 0.000000 -0.000008 -0.000002 0.000000 12 H 0.000004 0.000000 -0.000006 0.000000 0.000000 0.000000 13 H 0.003162 -0.000017 0.000062 0.003495 0.000347 -0.000077 14 C -0.000528 0.005801 -0.006918 -0.053510 -0.005871 0.005162 15 C -0.006198 -0.031988 -0.034281 0.364363 -0.028696 -0.027187 16 C -0.034179 0.362752 0.359444 -0.063088 0.005285 -0.003875 17 C 0.368335 -0.032509 -0.038526 -0.004814 0.000033 -0.000215 18 H -0.038903 -0.001892 -0.005236 0.000115 0.000001 -0.000021 19 H 0.599161 -0.004149 0.005588 0.001917 -0.000117 0.000261 20 H -0.004149 0.595715 -0.035431 -0.005920 -0.000009 0.004564 21 H 0.005588 -0.035431 0.624603 0.006343 -0.000184 0.000007 22 C 0.001917 -0.005920 0.006343 5.181341 0.367196 0.369082 23 H -0.000117 -0.000009 -0.000184 0.367196 0.577315 -0.027841 24 H 0.000261 0.004564 0.000007 0.369082 -0.027841 0.542069 25 H 0.003361 -0.000290 0.000001 0.366530 -0.031751 -0.030384 26 C -0.000010 -0.003615 -0.007822 -0.054223 -0.005513 -0.008236 27 C 0.000002 0.000019 0.000068 -0.011231 0.003703 0.000336 28 C -0.000016 -0.000247 0.000022 -0.004409 0.002617 -0.000230 29 H -0.000004 0.000005 -0.000005 0.001622 0.001930 -0.000044 30 H 0.000000 0.000004 -0.000001 0.000170 -0.000037 0.000001 31 H 0.000000 0.000000 -0.000012 0.000176 -0.000031 -0.000016 32 H 0.000000 0.000002 0.000001 0.002227 0.000765 0.000237 33 H 0.000001 -0.000087 0.007743 0.007830 -0.000051 0.000201 34 O -0.000001 0.002514 -0.000175 -0.000621 -0.000143 0.008429 35 H 0.000000 -0.000124 -0.000019 0.000139 -0.000076 -0.000341 36 H 0.000129 -0.000019 0.005618 0.006972 -0.000021 -0.000147 37 H 0.006530 -0.000059 0.004812 0.000083 0.000001 0.000002 38 H 0.000305 0.000014 0.000002 0.000000 0.000000 0.000000 39 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000009 0.000000 0.000000 -0.000003 0.000000 0.000000 44 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000006 0.000002 -0.000001 0.000107 -0.000048 -0.000010 2 C 0.000004 0.000000 0.000000 -0.000005 -0.000001 -0.000002 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 7 C -0.000063 0.000000 0.000002 -0.000093 0.000001 0.000004 8 C 0.000276 0.000321 -0.000153 0.003806 0.000036 -0.000083 9 C 0.000354 0.004220 0.004322 -0.029182 -0.005003 -0.000569 10 C -0.000080 -0.000159 0.000138 -0.005006 -0.000642 0.001324 11 H 0.000003 -0.000007 -0.000033 0.004650 0.000996 0.000769 12 H -0.000001 -0.000001 -0.000015 -0.000552 0.000101 0.000242 13 H 0.003529 0.000175 -0.000019 -0.003872 0.004054 -0.000161 14 C -0.004486 -0.056632 -0.056298 0.361919 -0.036721 -0.023303 15 C -0.031134 0.365594 -0.061345 -0.047732 -0.004136 0.004731 16 C -0.005885 -0.037902 0.007007 0.005787 0.000006 -0.000167 17 C 0.001721 0.004022 -0.000195 0.000320 -0.000016 -0.000006 18 H -0.000061 -0.000106 0.000003 0.000009 0.000000 0.000000 19 H 0.003361 -0.000010 0.000002 -0.000016 -0.000004 0.000000 20 H -0.000290 -0.003615 0.000019 -0.000247 0.000005 0.000004 21 H 0.000001 -0.007822 0.000068 0.000022 -0.000005 -0.000001 22 C 0.366530 -0.054223 -0.011231 -0.004409 0.001622 0.000170 23 H -0.031751 -0.005513 0.003703 0.002617 0.001930 -0.000037 24 H -0.030384 -0.008236 0.000336 -0.000230 -0.000044 0.000001 25 H 0.578963 0.005862 -0.000277 -0.000097 0.000099 -0.000012 26 C 0.005862 4.825370 0.349185 -0.058969 0.001536 0.002040 27 C -0.000277 0.349185 5.220417 0.322183 -0.031657 -0.026721 28 C -0.000097 -0.058969 0.322183 5.090470 0.371418 0.360565 29 H 0.000099 0.001536 -0.031657 0.371418 0.598819 -0.039233 30 H -0.000012 0.002040 -0.026721 0.360565 -0.039233 0.597846 31 H 0.000000 -0.024791 0.355140 -0.025472 0.004240 -0.008130 32 H 0.000015 -0.031406 0.354288 -0.021280 -0.011344 0.003331 33 H -0.000110 0.365161 -0.061656 0.004085 -0.000223 -0.000086 34 O 0.000277 0.242549 -0.047531 0.003520 -0.000017 -0.000047 35 H 0.000000 -0.023608 -0.003240 -0.000029 0.000003 -0.000001 36 H -0.000037 -0.003852 -0.002313 -0.047743 0.006088 -0.007666 37 H -0.000016 -0.000082 0.000003 -0.000004 0.000010 -0.000004 38 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000004 0.000000 0.000000 -0.000016 0.000015 0.000003 44 H 0.000000 0.000000 0.000000 -0.000002 0.000001 0.000001 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000076 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000316 8 C 0.000003 0.000002 -0.000013 -0.000002 0.000000 -0.009458 9 C -0.000083 -0.000127 -0.000123 -0.000046 0.000003 -0.047216 10 C -0.000005 0.000002 0.000007 0.000000 0.000000 -0.005962 11 H 0.000003 0.000002 -0.000001 0.000000 0.000000 -0.000159 12 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.004541 13 H 0.000002 -0.000013 -0.000013 0.000000 0.000000 0.007201 14 C 0.001138 0.003069 -0.003414 0.002189 -0.000320 0.360166 15 C 0.004696 -0.005326 -0.053679 -0.046149 0.007666 -0.050256 16 C -0.000158 -0.000126 -0.012354 0.002320 -0.000139 -0.007732 17 C 0.000003 0.000003 0.000074 0.000009 0.000004 -0.001302 18 H 0.000000 0.000000 -0.000008 0.000000 0.000000 -0.000097 19 H 0.000000 0.000000 0.000001 -0.000001 0.000000 0.000129 20 H 0.000000 0.000002 -0.000087 0.002514 -0.000124 -0.000019 21 H -0.000012 0.000001 0.007743 -0.000175 -0.000019 0.005618 22 C 0.000176 0.002227 0.007830 -0.000621 0.000139 0.006972 23 H -0.000031 0.000765 -0.000051 -0.000143 -0.000076 -0.000021 24 H -0.000016 0.000237 0.000201 0.008429 -0.000341 -0.000147 25 H 0.000000 0.000015 -0.000110 0.000277 0.000000 -0.000037 26 C -0.024791 -0.031406 0.365161 0.242549 -0.023608 -0.003852 27 C 0.355140 0.354288 -0.061656 -0.047531 -0.003240 -0.002313 28 C -0.025472 -0.021280 0.004085 0.003520 -0.000029 -0.047743 29 H 0.004240 -0.011344 -0.000223 -0.000017 0.000003 0.006088 30 H -0.008130 0.003331 -0.000086 -0.000047 -0.000001 -0.007666 31 H 0.603408 -0.036831 -0.007216 0.002216 0.001209 0.000490 32 H -0.036831 0.585914 0.006329 0.003552 0.000107 -0.000092 33 H -0.007216 0.006329 0.683966 -0.041736 -0.004842 0.005437 34 O 0.002216 0.003552 -0.041736 8.276650 0.231454 0.000056 35 H 0.001209 0.000107 -0.004842 0.231454 0.402032 -0.000005 36 H 0.000490 -0.000092 0.005437 0.000056 -0.000005 0.670035 37 H 0.000000 0.000000 -0.000014 0.000000 0.000000 0.008977 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 37 38 39 40 41 42 1 C 0.001143 -0.000181 0.000000 -0.000001 -0.000146 -0.008991 2 C -0.003091 0.004956 0.000530 -0.000027 0.003613 -0.045111 3 C -0.000313 0.000560 0.002624 -0.000179 -0.039454 0.354512 4 C 0.000050 0.005463 -0.050077 0.006226 0.344747 -0.045117 5 C -0.000211 -0.049249 0.276615 -0.032930 -0.035696 0.004555 6 C -0.003267 0.331311 -0.053689 -0.004147 0.006642 0.000710 7 C -0.033055 -0.032223 0.004192 0.000781 0.000489 0.004906 8 C 0.351284 -0.011945 -0.000062 -0.000015 0.000010 -0.000183 9 C -0.046721 0.000149 0.000000 0.000000 0.000000 0.000006 10 C -0.008090 0.000005 0.000000 0.000000 0.000002 0.000199 11 H -0.000062 0.000000 0.000000 0.000000 0.000000 -0.000005 12 H 0.005894 0.000000 0.000000 0.000000 0.000000 -0.000003 13 H 0.006916 -0.000005 0.000000 0.000000 0.000000 -0.000001 14 C -0.007705 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C -0.001585 -0.000001 0.000000 0.000000 0.000000 0.000000 16 C -0.001575 -0.000221 0.000000 0.000000 0.000000 0.000000 17 C -0.049059 0.003914 0.000000 -0.000007 0.000000 0.000001 18 H -0.005679 0.005186 -0.000002 -0.000028 0.000000 0.000000 19 H 0.006530 0.000305 0.000001 0.000001 0.000000 0.000000 20 H -0.000059 0.000014 0.000000 0.000000 0.000000 0.000000 21 H 0.004812 0.000002 0.000000 0.000000 0.000000 0.000000 22 C 0.000083 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000016 -0.000001 0.000000 0.000000 0.000000 0.000000 26 C -0.000082 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.008977 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.641618 0.000706 0.000000 0.000000 0.000000 0.000003 38 H 0.000706 0.631116 -0.005284 0.008436 -0.000205 0.000020 39 O 0.000000 -0.005284 8.234229 0.241928 -0.001048 -0.000065 40 H 0.000000 0.008436 0.241928 0.375368 -0.000338 0.000006 41 H 0.000000 -0.000205 -0.001048 -0.000338 0.593492 -0.006032 42 H 0.000003 0.000020 -0.000065 0.000006 -0.006032 0.614838 43 H -0.000046 0.000002 0.000000 0.000000 0.000001 0.001242 44 H 0.000093 0.000003 0.000000 0.000000 -0.000007 0.004621 43 44 1 C 0.356786 0.361429 2 C -0.031086 -0.033868 3 C -0.002943 -0.003946 4 C -0.000159 0.000132 5 C 0.000053 0.000018 6 C -0.000285 -0.000165 7 C -0.002155 0.002030 8 C 0.001068 -0.000007 9 C -0.007077 0.004837 10 C -0.034402 -0.030414 11 H -0.005369 -0.001300 12 H 0.005848 -0.005310 13 H 0.004484 0.000122 14 C -0.000026 -0.000110 15 C 0.000003 0.000001 16 C 0.000000 0.000000 17 C 0.000041 0.000002 18 H 0.000000 0.000000 19 H -0.000009 0.000001 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 C -0.000003 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H -0.000004 0.000000 26 C 0.000000 0.000000 27 C 0.000000 0.000000 28 C -0.000016 -0.000002 29 H 0.000015 0.000001 30 H 0.000003 0.000001 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 0.000000 34 O 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000005 0.000006 37 H -0.000046 0.000093 38 H 0.000002 0.000003 39 O 0.000000 0.000000 40 H 0.000000 0.000000 41 H 0.000001 -0.000007 42 H 0.001242 0.004621 43 H 0.606412 -0.038896 44 H -0.038896 0.599093 Mulliken charges: 1 1 C -0.345380 2 C 0.112479 3 C -0.197975 4 C -0.157907 5 C 0.357315 6 C -0.268305 7 C 0.117182 8 C -0.166452 9 C -0.101483 10 C -0.273912 11 H 0.134195 12 H 0.130528 13 H 0.122497 14 C -0.090000 15 C 0.068391 16 C -0.273591 17 C -0.283898 18 H 0.132590 19 H 0.142066 20 H 0.140921 21 H 0.119872 22 C -0.472838 23 H 0.141275 24 H 0.168081 25 H 0.143688 26 C 0.150899 27 C -0.314136 28 C -0.286522 29 H 0.138115 30 H 0.135207 31 H 0.130021 32 H 0.146699 33 H 0.104795 34 O -0.639266 35 H 0.390130 36 H 0.108044 37 H 0.132512 38 H 0.107168 39 O -0.649894 40 H 0.404923 41 H 0.133931 42 H 0.119885 43 H 0.146515 44 H 0.141636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057228 2 C 0.112479 3 C -0.078089 4 C -0.023976 5 C 0.357315 6 C -0.161137 7 C 0.117182 8 C -0.033939 9 C 0.021014 10 C -0.009189 14 C 0.018044 15 C 0.068391 16 C -0.012798 17 C -0.009242 22 C -0.019794 26 C 0.255694 27 C -0.037416 28 C -0.013201 34 O -0.249136 39 O -0.244971 APT charges: 1 1 C 0.169414 2 C -0.128872 3 C 0.085529 4 C -0.146917 5 C 0.591665 6 C -0.194086 7 C 0.103935 8 C 0.117860 9 C 0.062622 10 C 0.100221 11 H -0.049703 12 H -0.041651 13 H -0.046626 14 C 0.086284 15 C 0.016150 16 C 0.117115 17 C 0.082055 18 H -0.053119 19 H -0.031329 20 H -0.054074 21 H -0.053077 22 C 0.021173 23 H -0.014599 24 H 0.004954 25 H -0.016075 26 C 0.511786 27 C 0.020523 28 C 0.079492 29 H -0.036798 30 H -0.045842 31 H -0.057637 32 H -0.035190 33 H -0.101197 34 O -0.604557 35 H 0.227992 36 H -0.064968 37 H -0.081571 38 H 0.019563 39 O -0.741442 40 H 0.281707 41 H 0.030726 42 H 0.006501 43 H -0.070577 44 H -0.067357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031479 2 C -0.128872 3 C 0.092029 4 C -0.116191 5 C 0.591665 6 C -0.174523 7 C 0.103935 8 C 0.036289 9 C 0.015996 10 C 0.008867 14 C 0.021315 15 C 0.016150 16 C 0.009964 17 C -0.002394 22 C -0.004546 26 C 0.410589 27 C -0.072304 28 C -0.003148 34 O -0.376565 39 O -0.459735 Electronic spatial extent (au): = 6711.7441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1785 Y= 0.2473 Z= -1.2590 Tot= 2.5283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.4929 YY= -114.1146 ZZ= -121.4363 XY= -3.4252 XZ= 4.6895 YZ= 3.4112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1450 YY= 5.2334 ZZ= -2.0883 XY= -3.4252 XZ= 4.6895 YZ= 3.4112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -137.1319 YYY= -32.0253 ZZZ= -1.8431 XYY= 34.2407 XXY= 11.3293 XXZ= -26.7709 XZZ= -11.8673 YZZ= -4.6272 YYZ= -4.4656 XYZ= 1.4684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6606.9753 YYYY= -1529.6581 ZZZZ= -406.9535 XXXY= 155.8555 XXXZ= 158.7843 YYYX= -113.7481 YYYZ= 16.1257 ZZZX= -2.3677 ZZZY= 1.6611 XXYY= -1345.7068 XXZZ= -1224.0183 YYZZ= -335.7912 XXYZ= 72.3635 YYXZ= -9.3244 ZZXY= -9.0089 N-N= 1.618650891495D+03 E-N=-5.212954758376D+03 KE= 8.427425668388D+02 Exact polarizability: 240.418 -4.602 189.763 7.158 5.767 124.520 Approx polarizability: 306.837 -8.388 298.831 12.850 13.747 209.150 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.9768 -5.1133 -0.4864 0.0003 0.0004 0.0006 Low frequencies --- 31.8858 64.7252 113.0055 Diagonal vibrational polarizability: 16.3324316 36.2349272 49.6086357 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 -- 31.8628 64.7211 112.9972 Red. masses -- 4.0739 4.0285 3.9177 Frc consts -- 0.0024 0.0099 0.0295 IR Inten -- 0.1466 0.4281 0.2898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.13 -0.04 -0.02 0.06 0.04 0.04 -0.10 2 6 0.00 -0.02 0.08 -0.03 -0.02 0.09 0.01 0.01 -0.02 3 6 0.01 -0.01 0.02 -0.05 -0.04 0.23 0.00 -0.04 0.08 4 6 0.03 0.01 -0.07 -0.05 -0.03 0.19 -0.03 -0.07 0.10 5 6 0.03 0.01 -0.11 -0.01 0.00 -0.01 -0.05 -0.04 -0.01 6 6 0.02 0.00 -0.04 0.01 0.02 -0.12 -0.04 0.01 -0.08 7 6 0.01 -0.01 0.06 -0.01 0.00 -0.06 -0.01 0.03 -0.05 8 6 0.00 -0.03 0.10 0.00 0.00 -0.10 -0.01 0.04 -0.01 9 6 -0.01 -0.01 0.05 0.00 0.00 -0.11 0.01 0.06 -0.01 10 6 0.02 -0.01 0.07 0.02 0.00 -0.07 0.02 0.04 -0.07 11 1 0.01 -0.01 0.04 0.00 0.00 -0.12 0.04 0.06 -0.10 12 1 0.07 -0.01 0.07 0.12 0.01 -0.06 0.01 -0.01 -0.08 13 1 -0.05 0.01 0.05 -0.01 -0.01 -0.11 0.03 0.09 -0.02 14 6 0.01 -0.02 -0.01 0.00 -0.01 -0.10 -0.01 0.04 0.02 15 6 -0.02 0.01 0.03 0.02 0.01 -0.01 0.02 0.03 0.04 16 6 0.01 -0.03 0.16 0.00 -0.01 0.00 0.03 0.02 0.10 17 6 0.00 0.00 0.20 0.01 0.00 -0.07 0.02 0.06 0.09 18 1 0.02 -0.04 0.29 0.00 0.00 -0.08 0.03 0.03 0.15 19 1 -0.04 0.10 0.22 0.06 0.01 -0.08 0.03 0.14 0.10 20 1 0.00 0.00 0.21 0.02 0.00 0.05 0.04 0.04 0.15 21 1 0.06 -0.11 0.15 -0.05 -0.05 0.01 0.03 -0.04 0.11 22 6 -0.11 0.10 0.03 0.10 0.09 0.00 -0.01 0.08 0.04 23 1 -0.12 0.14 -0.05 0.16 0.13 -0.01 0.04 0.12 0.02 24 1 -0.15 0.13 0.06 0.08 0.12 0.07 -0.07 0.11 0.06 25 1 -0.14 0.10 0.09 0.12 0.06 -0.05 -0.02 0.03 0.06 26 6 0.01 -0.02 -0.06 -0.01 -0.03 0.07 0.05 0.00 -0.01 27 6 0.00 -0.01 -0.17 0.00 -0.01 -0.01 -0.03 -0.06 0.16 28 6 -0.01 0.00 -0.13 0.00 0.00 -0.13 -0.05 0.01 0.02 29 1 -0.07 0.05 -0.14 0.04 0.08 -0.16 -0.01 0.09 -0.02 30 1 0.04 -0.04 -0.17 -0.03 -0.05 -0.19 -0.13 -0.04 -0.05 31 1 0.06 -0.05 -0.23 -0.04 -0.07 0.00 -0.19 -0.04 0.29 32 1 -0.06 0.04 -0.21 0.05 0.05 0.02 0.11 -0.18 0.26 33 1 0.08 -0.09 -0.04 -0.08 -0.11 0.08 0.14 0.15 -0.04 34 8 -0.02 0.01 -0.06 0.02 0.02 0.20 0.10 -0.16 -0.21 35 1 0.00 -0.01 -0.11 0.00 -0.01 0.24 0.11 -0.17 -0.24 36 1 0.06 -0.08 0.00 -0.02 -0.07 -0.09 -0.02 0.03 0.02 37 1 -0.02 -0.09 0.10 0.01 -0.02 -0.10 -0.06 -0.01 0.00 38 1 0.02 0.01 -0.07 0.03 0.04 -0.25 -0.05 0.04 -0.14 39 8 0.04 0.03 -0.21 0.00 0.02 -0.08 -0.08 -0.06 -0.04 40 1 0.05 0.03 -0.23 0.03 0.04 -0.22 -0.10 -0.03 -0.12 41 1 0.03 0.02 -0.13 -0.06 -0.04 0.29 -0.04 -0.11 0.18 42 1 0.01 -0.01 0.03 -0.08 -0.06 0.36 0.02 -0.06 0.14 43 1 -0.05 -0.10 0.14 -0.13 -0.06 0.06 0.05 0.13 -0.12 44 1 0.00 0.00 0.20 0.01 -0.01 0.14 0.05 -0.01 -0.17 4 5 6 A A A Frequencies -- 122.5041 129.1946 155.6984 Red. masses -- 4.0291 2.1878 3.5179 Frc consts -- 0.0356 0.0215 0.0502 IR Inten -- 0.8034 0.7180 0.5041 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.15 -0.03 -0.04 0.08 0.02 0.02 -0.05 2 6 0.03 0.03 0.00 -0.01 -0.02 0.03 0.00 0.00 0.10 3 6 0.05 -0.01 -0.10 -0.01 0.02 -0.04 0.02 -0.01 0.04 4 6 0.01 -0.05 -0.12 0.01 0.04 -0.07 0.01 -0.02 -0.02 5 6 -0.06 -0.05 0.00 0.02 0.02 0.01 -0.01 -0.02 0.02 6 6 -0.07 0.01 0.02 0.01 -0.02 0.07 -0.04 -0.03 0.20 7 6 -0.01 0.05 0.01 0.00 -0.03 0.06 -0.02 -0.01 0.18 8 6 -0.01 0.09 0.00 0.00 -0.04 0.02 -0.01 0.01 0.11 9 6 -0.02 0.06 0.03 -0.01 -0.03 -0.03 -0.02 0.06 -0.02 10 6 0.01 0.09 0.15 0.01 -0.03 0.00 0.06 -0.01 -0.14 11 1 0.03 0.08 0.24 -0.01 -0.03 -0.04 0.06 0.05 -0.29 12 1 0.00 0.20 0.15 0.07 -0.03 0.00 0.14 -0.14 -0.13 13 1 -0.07 0.01 0.03 -0.06 -0.02 -0.02 -0.06 0.17 -0.02 14 6 -0.01 0.03 -0.04 0.00 -0.02 -0.06 -0.02 0.05 -0.03 15 6 0.04 0.02 -0.02 -0.01 0.01 -0.02 0.01 0.02 -0.07 16 6 0.03 0.03 -0.02 -0.04 -0.01 -0.02 0.00 0.05 -0.11 17 6 0.03 0.06 -0.06 -0.03 -0.04 -0.02 -0.04 0.00 0.04 18 1 0.03 0.10 -0.12 -0.04 -0.03 -0.05 0.01 0.02 0.07 19 1 0.06 0.01 -0.07 -0.02 -0.08 -0.03 -0.14 -0.03 0.05 20 1 0.05 0.03 -0.01 -0.05 0.00 0.00 -0.06 0.03 -0.23 21 1 0.01 0.03 -0.02 -0.05 -0.02 -0.02 0.10 0.16 -0.13 22 6 0.08 0.06 -0.01 0.04 0.05 -0.02 0.06 -0.02 -0.07 23 1 0.12 0.09 -0.02 0.25 0.19 -0.01 -0.15 -0.17 -0.05 24 1 0.05 0.09 0.02 -0.15 0.17 0.02 0.29 -0.16 -0.07 25 1 0.09 0.04 -0.04 0.05 -0.16 -0.06 0.06 0.22 -0.08 26 6 0.03 -0.07 0.01 -0.02 0.04 0.02 -0.01 -0.01 0.00 27 6 -0.04 -0.08 -0.07 -0.01 0.01 0.18 -0.04 -0.02 0.00 28 6 -0.08 -0.01 -0.13 0.02 0.03 -0.11 -0.05 0.01 0.03 29 1 -0.11 0.08 -0.16 0.13 0.21 -0.19 -0.05 -0.06 0.05 30 1 -0.12 -0.06 -0.20 -0.06 -0.09 -0.27 -0.09 0.05 0.08 31 1 -0.07 -0.16 -0.08 -0.23 0.04 0.36 -0.03 -0.03 0.00 32 1 -0.03 -0.06 -0.06 0.23 -0.05 0.34 -0.06 -0.03 -0.01 33 1 0.01 -0.13 0.02 -0.04 0.16 0.00 -0.07 -0.02 -0.01 34 8 0.11 -0.10 0.09 -0.01 -0.02 -0.07 0.07 -0.05 0.06 35 1 0.10 -0.23 0.07 -0.03 0.06 -0.01 0.05 -0.13 0.08 36 1 0.05 0.00 -0.04 0.03 -0.06 -0.06 -0.03 0.09 -0.04 37 1 0.00 0.13 0.00 0.05 -0.03 0.01 0.09 -0.01 0.10 38 1 -0.11 0.02 0.06 0.02 -0.03 0.11 -0.06 -0.03 0.25 39 8 -0.14 -0.12 0.08 0.05 0.04 0.00 -0.01 -0.01 -0.17 40 1 -0.20 -0.10 0.16 0.06 0.02 0.06 -0.03 0.00 -0.14 41 1 0.02 -0.08 -0.17 0.02 0.07 -0.14 0.03 -0.01 -0.13 42 1 0.11 -0.02 -0.15 -0.02 0.03 -0.09 0.04 -0.01 -0.02 43 1 0.04 -0.11 0.18 -0.09 -0.12 0.09 -0.05 0.12 -0.09 44 1 0.01 0.08 0.25 -0.02 0.00 0.16 0.07 -0.03 -0.10 7 8 9 A A A Frequencies -- 186.3518 221.3057 224.4865 Red. masses -- 2.0762 3.8648 2.0202 Frc consts -- 0.0425 0.1115 0.0600 IR Inten -- 0.5170 1.9594 10.1629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.13 -0.09 0.05 0.05 -0.03 -0.03 0.01 2 6 -0.01 -0.02 0.01 -0.06 0.07 0.06 -0.04 -0.03 0.01 3 6 -0.01 0.00 -0.04 -0.05 0.04 0.00 -0.04 -0.01 0.00 4 6 0.00 0.02 -0.06 -0.07 0.02 -0.05 -0.02 0.01 -0.02 5 6 0.01 0.01 -0.02 -0.11 0.02 -0.01 -0.01 0.00 0.01 6 6 0.02 0.00 -0.08 -0.10 0.06 0.04 -0.01 -0.04 0.06 7 6 0.00 -0.01 -0.05 -0.05 0.07 0.05 -0.02 -0.04 0.02 8 6 0.00 -0.03 -0.03 0.00 0.00 0.01 -0.02 -0.02 -0.04 9 6 0.00 0.01 -0.09 0.02 -0.02 -0.03 0.00 -0.01 -0.01 10 6 0.05 -0.01 -0.09 0.00 -0.02 -0.09 0.00 -0.02 -0.03 11 1 0.03 0.01 -0.21 -0.07 -0.03 -0.23 -0.01 -0.02 -0.06 12 1 0.23 -0.05 -0.07 0.12 -0.11 -0.08 0.03 -0.05 -0.03 13 1 0.01 0.04 -0.09 0.03 0.03 -0.03 0.03 -0.01 -0.01 14 6 -0.02 0.03 -0.03 0.07 -0.06 0.00 0.00 0.03 0.03 15 6 0.00 0.02 -0.03 0.07 -0.06 0.02 0.01 0.04 0.04 16 6 0.01 0.01 0.01 0.07 -0.08 0.05 -0.05 0.01 0.04 17 6 -0.01 0.01 0.08 0.06 -0.03 0.02 -0.02 -0.04 -0.11 18 1 0.01 -0.04 0.19 0.07 0.00 0.00 -0.08 -0.01 -0.24 19 1 -0.08 0.12 0.10 0.10 -0.03 0.01 0.09 -0.15 -0.14 20 1 -0.02 0.02 -0.01 0.09 -0.07 0.10 -0.06 0.03 0.10 21 1 0.06 0.01 0.00 0.05 -0.13 0.05 -0.15 -0.03 0.05 22 6 -0.01 0.03 -0.02 0.10 -0.08 0.02 0.04 0.11 0.05 23 1 -0.26 -0.13 -0.05 0.25 -0.01 0.06 0.25 0.25 0.04 24 1 0.25 -0.12 -0.02 -0.02 -0.01 0.01 -0.16 0.24 0.10 25 1 -0.02 0.33 0.00 0.12 -0.24 -0.01 0.06 -0.11 0.01 26 6 0.00 0.01 -0.01 0.08 0.01 -0.01 0.04 0.01 0.00 27 6 -0.01 0.01 0.03 0.13 0.03 -0.02 0.00 0.02 -0.08 28 6 -0.01 0.00 0.10 0.14 -0.03 0.02 -0.01 0.01 0.10 29 1 0.02 -0.13 0.14 0.17 -0.08 0.04 -0.06 -0.11 0.15 30 1 -0.03 0.08 0.20 0.19 0.00 0.06 0.03 0.10 0.21 31 1 0.03 0.04 0.02 0.18 0.05 -0.04 0.15 0.01 -0.19 32 1 -0.05 -0.01 0.01 0.10 0.04 -0.04 -0.15 0.05 -0.18 33 1 -0.02 0.03 -0.01 0.12 0.02 -0.01 0.10 -0.01 0.01 34 8 0.03 -0.02 -0.01 -0.01 0.08 -0.06 0.08 -0.04 -0.03 35 1 0.02 -0.04 0.01 -0.04 0.31 0.05 0.18 -0.35 -0.31 36 1 -0.09 0.07 -0.04 0.04 -0.08 0.00 -0.04 0.06 0.03 37 1 -0.01 -0.11 -0.03 0.02 -0.03 0.01 0.01 0.03 -0.04 38 1 0.03 0.00 -0.11 -0.13 0.07 0.05 0.00 -0.05 0.08 39 8 0.01 0.00 0.10 -0.20 -0.05 -0.04 0.04 0.04 -0.01 40 1 0.02 -0.01 0.13 -0.30 0.00 0.00 0.07 0.01 0.00 41 1 0.00 0.02 -0.05 -0.06 0.01 -0.11 -0.02 0.04 -0.06 42 1 -0.02 0.01 -0.03 -0.01 0.03 -0.03 -0.06 0.01 -0.02 43 1 -0.22 -0.27 0.17 -0.21 -0.01 0.05 -0.06 -0.06 0.02 44 1 -0.01 0.05 0.37 -0.07 0.09 0.15 0.00 -0.02 0.05 10 11 12 A A A Frequencies -- 247.1617 258.5785 266.2269 Red. masses -- 1.9317 1.8282 1.3171 Frc consts -- 0.0695 0.0720 0.0550 IR Inten -- 0.1356 19.4225 62.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.01 0.00 0.02 0.00 0.01 0.01 2 6 -0.06 -0.02 -0.03 0.03 0.01 0.02 0.01 0.01 0.01 3 6 -0.07 0.00 -0.01 0.03 0.00 0.01 0.01 0.01 0.01 4 6 -0.06 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 5 6 -0.03 0.00 0.00 0.01 -0.01 0.02 0.00 0.01 0.00 6 6 -0.03 -0.03 0.00 0.00 0.00 0.08 0.00 0.02 -0.01 7 6 -0.04 -0.03 -0.01 0.02 0.01 0.02 0.01 0.02 0.00 8 6 -0.02 -0.04 0.01 0.02 0.03 -0.06 0.01 0.01 -0.01 9 6 0.00 -0.04 0.04 0.01 0.01 -0.04 0.01 0.00 0.00 10 6 -0.08 0.00 0.10 0.02 0.02 -0.02 0.02 -0.01 -0.03 11 1 -0.08 -0.06 0.24 0.02 0.02 -0.02 0.01 0.01 -0.09 12 1 -0.20 0.10 0.09 0.05 0.03 -0.02 0.07 -0.05 -0.03 13 1 0.00 -0.08 0.04 0.04 0.00 -0.04 0.03 0.02 0.00 14 6 0.04 -0.01 -0.01 -0.02 -0.02 0.01 0.00 -0.02 0.02 15 6 0.03 0.02 -0.02 -0.02 -0.01 0.07 -0.01 -0.01 0.05 16 6 -0.01 -0.01 -0.01 -0.02 -0.02 0.06 -0.01 0.01 0.01 17 6 -0.02 -0.04 0.02 0.03 0.01 -0.13 0.00 0.00 -0.03 18 1 -0.01 -0.05 0.03 -0.03 0.05 -0.26 -0.02 0.01 -0.07 19 1 -0.04 -0.04 0.02 0.16 -0.07 -0.15 0.03 -0.03 -0.04 20 1 -0.06 0.00 -0.01 0.06 0.00 0.17 0.01 0.00 0.00 21 1 0.01 0.00 -0.01 -0.15 -0.09 0.08 -0.04 0.03 0.01 22 6 0.07 0.06 -0.01 -0.01 0.05 0.07 -0.02 -0.07 0.04 23 1 -0.31 -0.17 -0.06 -0.31 -0.13 0.01 -0.18 -0.18 0.06 24 1 0.48 -0.15 0.05 0.31 -0.12 0.13 0.14 -0.18 0.00 25 1 0.07 0.53 -0.01 -0.01 0.43 0.07 -0.02 0.09 0.06 26 6 0.05 0.03 -0.01 -0.01 -0.02 0.01 -0.01 0.01 0.03 27 6 0.05 0.04 0.01 -0.02 -0.03 0.00 0.01 0.02 0.01 28 6 0.07 0.02 -0.04 -0.03 -0.02 -0.01 0.01 0.02 -0.07 29 1 0.09 0.06 -0.06 -0.04 -0.02 -0.01 0.01 0.11 -0.10 30 1 0.07 -0.01 -0.08 -0.03 -0.03 -0.01 0.03 -0.05 -0.15 31 1 0.02 0.04 0.04 -0.02 -0.05 -0.02 -0.04 0.00 0.04 32 1 0.09 0.04 0.03 -0.03 -0.01 -0.01 0.05 0.03 0.03 33 1 0.05 0.06 -0.01 0.06 0.00 0.01 0.02 0.00 0.04 34 8 0.09 0.00 -0.02 -0.07 -0.02 -0.08 -0.05 0.03 0.02 35 1 0.09 -0.06 -0.03 -0.18 0.40 0.23 0.20 -0.55 -0.63 36 1 0.08 -0.01 -0.01 -0.04 -0.06 0.01 0.02 -0.08 0.03 37 1 -0.05 -0.04 0.01 0.07 0.09 -0.06 0.01 0.03 -0.01 38 1 -0.02 -0.03 0.01 -0.01 -0.01 0.10 0.00 0.02 -0.01 39 8 0.00 0.03 -0.01 0.01 -0.01 -0.03 -0.02 -0.01 0.00 40 1 0.03 0.02 -0.02 0.00 0.00 -0.02 -0.04 0.00 0.01 41 1 -0.06 0.02 0.03 0.04 0.00 -0.05 0.01 0.00 -0.01 42 1 -0.09 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 0.01 43 1 0.07 0.05 -0.03 -0.02 -0.03 0.02 -0.04 -0.01 0.01 44 1 -0.05 -0.04 -0.12 0.02 0.02 0.06 0.00 0.02 0.04 13 14 15 A A A Frequencies -- 288.6426 302.4188 317.7540 Red. masses -- 2.5611 2.9980 3.2896 Frc consts -- 0.1257 0.1615 0.1957 IR Inten -- 9.4224 7.3650 0.6520 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 -0.01 -0.01 -0.03 -0.05 0.04 2 6 0.03 0.03 -0.03 0.01 -0.01 -0.02 -0.04 -0.04 -0.12 3 6 0.03 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.03 -0.06 4 6 0.02 -0.01 0.03 0.01 -0.02 0.02 -0.07 -0.04 0.06 5 6 0.00 -0.01 0.06 0.01 -0.02 0.00 -0.03 -0.06 0.08 6 6 -0.01 0.01 0.12 0.01 -0.01 -0.01 -0.04 -0.10 0.13 7 6 0.02 0.03 0.01 0.01 -0.01 0.00 -0.02 -0.05 -0.05 8 6 0.04 0.01 -0.09 -0.01 0.00 0.03 -0.01 0.05 -0.09 9 6 0.00 -0.03 -0.10 -0.03 0.02 -0.01 0.00 0.07 -0.09 10 6 -0.04 0.04 0.06 -0.03 0.03 0.04 -0.02 0.11 -0.01 11 1 -0.04 -0.02 0.24 0.00 0.02 0.12 0.00 0.09 0.11 12 1 -0.11 0.23 0.06 -0.07 0.10 0.03 -0.03 0.24 -0.01 13 1 -0.03 -0.11 -0.10 -0.07 0.03 -0.01 0.04 0.03 -0.09 14 6 0.00 -0.04 -0.10 -0.04 0.00 -0.04 -0.01 0.02 0.01 15 6 -0.01 -0.03 -0.09 0.01 -0.02 -0.01 0.03 0.01 0.05 16 6 0.03 -0.06 0.04 0.03 -0.01 -0.01 0.04 0.04 0.04 17 6 0.04 0.03 0.01 0.01 0.01 0.08 0.00 0.11 0.05 18 1 0.05 -0.01 0.10 0.05 0.00 0.15 0.04 0.05 0.19 19 1 0.04 0.15 0.02 -0.04 0.06 0.09 -0.02 0.27 0.07 20 1 0.08 -0.03 0.19 0.02 -0.02 -0.05 0.07 0.03 0.04 21 1 0.01 -0.23 0.05 0.10 0.01 -0.02 0.05 0.03 0.04 22 6 -0.09 0.09 -0.08 0.28 0.06 0.00 0.02 -0.17 0.05 23 1 -0.10 0.12 -0.17 0.39 0.09 0.07 0.07 -0.19 0.17 24 1 -0.14 0.12 -0.05 0.34 0.07 0.17 -0.06 -0.18 -0.10 25 1 -0.12 0.09 -0.02 0.37 0.07 -0.20 0.01 -0.32 0.06 26 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.01 0.04 0.01 0.02 27 6 0.02 0.00 0.07 -0.04 -0.04 -0.02 0.01 0.01 -0.02 28 6 0.06 -0.06 0.09 -0.06 -0.03 0.04 0.00 0.03 -0.04 29 1 0.16 -0.22 0.14 -0.06 -0.12 0.07 -0.02 0.07 -0.06 30 1 0.03 0.05 0.22 -0.07 0.03 0.11 0.00 0.00 -0.08 31 1 0.03 0.09 0.11 -0.01 -0.05 -0.06 0.00 -0.03 -0.04 32 1 0.04 -0.04 0.08 -0.09 -0.05 -0.05 0.02 0.03 -0.02 33 1 -0.14 -0.01 -0.02 0.02 -0.03 0.02 0.09 0.01 0.02 34 8 -0.04 0.02 0.06 -0.19 0.06 -0.07 0.03 0.01 -0.01 35 1 0.08 -0.34 -0.27 -0.05 -0.05 -0.40 0.02 0.09 0.03 36 1 -0.05 0.02 -0.11 -0.05 0.04 -0.04 -0.06 -0.04 0.01 37 1 0.09 -0.04 -0.09 -0.02 -0.04 0.03 -0.01 -0.01 -0.09 38 1 -0.02 0.00 0.15 0.01 -0.01 -0.02 -0.04 -0.12 0.20 39 8 -0.03 -0.03 -0.07 0.03 0.00 0.00 0.10 0.06 -0.06 40 1 -0.07 0.00 -0.08 0.05 -0.01 -0.01 0.21 0.01 -0.15 41 1 0.02 0.00 0.00 0.00 -0.02 0.04 -0.07 -0.03 0.04 42 1 0.04 0.01 -0.02 0.01 -0.01 -0.01 -0.06 -0.03 -0.09 43 1 0.06 -0.01 0.02 0.05 0.00 0.00 -0.07 -0.28 0.10 44 1 -0.03 0.04 0.00 0.00 -0.01 -0.03 0.02 0.04 0.26 16 17 18 A A A Frequencies -- 344.8497 359.3215 375.7595 Red. masses -- 2.9606 1.1684 2.2975 Frc consts -- 0.2074 0.0889 0.1911 IR Inten -- 2.5937 113.0164 1.6655 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.05 0.01 0.01 0.00 -0.07 -0.01 -0.01 2 6 -0.07 -0.06 0.19 -0.01 -0.01 0.03 -0.03 0.00 0.04 3 6 -0.06 -0.06 0.11 0.00 -0.01 0.01 -0.03 -0.01 0.04 4 6 -0.03 0.00 -0.19 0.00 0.00 -0.05 -0.01 0.01 -0.06 5 6 -0.01 -0.03 -0.10 0.00 0.00 -0.02 0.01 -0.02 -0.01 6 6 -0.02 -0.05 -0.04 -0.01 -0.01 0.00 0.01 -0.02 0.03 7 6 -0.03 -0.04 0.06 0.00 0.00 0.01 0.02 -0.01 0.00 8 6 0.00 0.05 -0.05 0.00 0.01 0.00 0.06 -0.01 -0.06 9 6 0.00 0.05 -0.05 0.00 0.01 0.00 0.02 -0.05 -0.04 10 6 -0.01 0.09 0.01 0.00 0.01 0.00 -0.07 -0.02 -0.01 11 1 0.01 0.07 0.10 0.01 0.01 0.00 -0.09 -0.07 0.06 12 1 -0.07 0.17 0.00 0.00 0.01 0.00 -0.11 0.03 -0.01 13 1 0.00 0.03 -0.05 0.00 0.01 0.00 0.08 -0.09 -0.04 14 6 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 -0.04 0.04 15 6 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.07 16 6 0.02 -0.03 0.05 0.00 -0.01 0.01 0.08 0.13 -0.13 17 6 0.01 0.07 -0.01 0.00 0.00 0.00 0.04 0.06 0.01 18 1 0.03 0.06 0.02 0.00 0.01 -0.01 0.05 -0.02 0.16 19 1 0.04 0.13 -0.01 0.01 0.00 -0.01 -0.09 0.17 0.05 20 1 0.08 0.00 0.18 0.01 0.00 0.03 0.05 0.00 -0.49 21 1 -0.03 -0.16 0.06 -0.01 -0.04 0.01 0.18 0.50 -0.16 22 6 -0.01 -0.05 -0.01 0.00 0.00 -0.01 -0.06 0.09 0.08 23 1 -0.01 -0.07 0.02 0.00 -0.01 0.00 -0.05 0.17 -0.06 24 1 -0.02 -0.06 -0.07 0.00 -0.01 -0.01 -0.13 0.16 0.15 25 1 -0.01 -0.08 0.00 0.00 0.00 -0.01 -0.09 0.10 0.16 26 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 -0.04 0.04 27 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.03 -0.03 0.00 28 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 29 1 0.04 -0.05 0.02 0.01 -0.01 0.00 0.01 0.04 -0.02 30 1 0.00 0.01 0.04 0.00 0.00 0.01 0.03 -0.05 -0.04 31 1 0.01 0.00 0.03 0.00 0.00 0.01 0.04 -0.05 -0.01 32 1 0.03 -0.02 0.02 0.01 -0.01 0.00 0.02 -0.01 -0.01 33 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.07 -0.05 0.04 34 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.05 -0.01 -0.01 35 1 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.02 0.05 -0.06 36 1 -0.02 -0.01 -0.04 0.00 0.00 -0.01 -0.04 -0.07 0.04 37 1 0.05 0.05 -0.05 0.00 0.01 0.00 0.08 -0.04 -0.07 38 1 -0.02 -0.04 -0.07 -0.02 -0.02 0.06 0.00 -0.02 0.05 39 8 0.07 0.03 0.07 0.00 -0.01 0.09 -0.01 -0.04 0.00 40 1 0.11 -0.10 0.47 0.16 0.16 -0.95 -0.03 -0.02 -0.04 41 1 -0.01 0.02 -0.31 0.01 0.01 -0.11 0.00 0.04 -0.11 42 1 -0.06 -0.07 0.16 0.00 0.00 -0.01 -0.02 -0.02 0.06 43 1 0.10 0.34 -0.11 0.01 0.05 -0.01 -0.08 0.02 -0.02 44 1 0.13 -0.15 -0.29 0.02 -0.02 -0.04 -0.07 -0.02 -0.03 19 20 21 A A A Frequencies -- 383.0771 408.9494 422.0495 Red. masses -- 3.1247 3.8675 3.8789 Frc consts -- 0.2702 0.3811 0.4071 IR Inten -- 8.5442 2.1455 1.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.16 -0.06 -0.04 0.15 -0.05 0.01 2 6 -0.03 -0.02 -0.05 -0.02 0.01 0.01 0.01 -0.07 -0.03 3 6 -0.04 -0.02 -0.06 -0.01 -0.01 0.05 -0.04 0.01 0.08 4 6 -0.10 -0.06 0.03 0.05 0.01 -0.04 0.00 0.09 -0.06 5 6 -0.07 -0.05 0.00 0.09 -0.03 -0.01 -0.07 0.11 0.01 6 6 -0.06 -0.07 -0.04 0.07 0.00 0.04 -0.05 -0.01 0.09 7 6 -0.02 -0.02 0.00 0.05 0.00 -0.01 -0.04 -0.03 -0.11 8 6 -0.02 0.07 0.09 0.04 -0.01 -0.01 -0.02 -0.10 -0.12 9 6 0.00 0.07 0.12 -0.07 -0.06 0.02 0.08 -0.06 -0.01 10 6 0.02 0.00 -0.04 -0.16 -0.10 -0.01 0.16 -0.07 0.07 11 1 0.04 0.08 -0.22 -0.17 -0.11 0.00 0.15 -0.07 0.06 12 1 0.10 -0.19 -0.04 -0.22 -0.13 -0.02 0.18 -0.05 0.07 13 1 -0.01 0.16 0.12 -0.06 -0.07 0.02 0.17 -0.18 -0.02 14 6 0.03 0.02 0.05 -0.07 0.08 0.02 0.00 0.09 0.05 15 6 0.05 -0.04 -0.05 0.02 0.07 -0.04 0.04 0.03 -0.01 16 6 0.11 -0.02 -0.02 0.13 0.03 0.10 0.04 0.01 0.01 17 6 0.10 0.01 -0.05 0.17 -0.01 -0.01 0.03 -0.07 0.03 18 1 0.11 0.13 -0.23 0.09 0.02 -0.14 0.02 -0.14 0.12 19 1 0.18 -0.16 -0.08 0.32 -0.07 -0.04 0.03 0.06 0.05 20 1 0.14 -0.03 -0.02 0.13 0.09 0.25 -0.03 0.03 -0.01 21 1 0.11 -0.03 -0.02 0.12 -0.14 0.11 0.09 0.01 0.01 22 6 -0.07 0.10 -0.06 0.02 -0.05 -0.05 0.00 0.00 -0.02 23 1 -0.13 0.13 -0.22 -0.01 -0.12 0.05 -0.02 -0.01 -0.02 24 1 -0.08 0.12 0.00 0.07 -0.10 -0.15 -0.01 -0.01 -0.06 25 1 -0.11 0.18 0.03 0.03 -0.07 -0.08 -0.02 -0.01 0.01 26 6 0.04 -0.05 -0.05 0.02 0.06 -0.05 0.04 -0.03 -0.04 27 6 0.05 -0.09 0.05 -0.08 0.03 0.00 -0.04 -0.09 0.01 28 6 -0.01 -0.03 0.03 -0.13 0.10 0.00 -0.11 0.05 0.00 29 1 -0.03 0.03 0.00 -0.18 0.15 -0.01 -0.21 0.15 -0.03 30 1 -0.05 -0.06 -0.02 -0.15 0.07 -0.04 -0.18 -0.01 -0.07 31 1 -0.07 -0.05 0.15 -0.15 0.01 0.05 -0.15 -0.11 0.08 32 1 0.13 -0.24 0.11 -0.04 -0.09 0.03 0.02 -0.24 0.05 33 1 -0.01 -0.10 -0.05 0.00 0.06 -0.05 0.05 -0.08 -0.03 34 8 -0.07 0.10 0.05 0.06 0.10 0.01 -0.04 0.08 0.02 35 1 0.02 0.01 -0.14 0.06 0.01 0.00 0.01 0.07 -0.08 36 1 0.11 0.08 0.04 -0.07 0.13 0.01 -0.01 0.14 0.05 37 1 -0.08 0.16 0.10 0.02 0.01 -0.01 -0.09 -0.15 -0.12 38 1 -0.08 -0.05 -0.06 0.06 -0.01 0.09 0.01 -0.06 0.22 39 8 0.07 0.07 0.01 0.00 -0.12 -0.01 -0.12 0.10 -0.01 40 1 0.21 -0.02 0.04 -0.09 -0.06 -0.01 -0.16 0.11 0.04 41 1 -0.10 -0.09 0.07 0.04 0.08 -0.05 0.01 0.06 -0.13 42 1 -0.02 -0.03 -0.09 -0.01 -0.02 0.11 -0.14 0.03 0.18 43 1 -0.07 -0.11 0.03 -0.20 -0.07 -0.04 0.25 0.02 0.00 44 1 0.01 0.01 0.11 -0.22 -0.01 -0.01 0.16 -0.10 -0.09 22 23 24 A A A Frequencies -- 457.7302 467.2210 480.5486 Red. masses -- 3.0079 3.4746 3.7569 Frc consts -- 0.3713 0.4469 0.5112 IR Inten -- 2.8951 4.4456 3.7789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.04 -0.02 -0.02 -0.03 0.21 0.05 2 6 0.06 0.04 -0.09 -0.02 -0.03 -0.11 0.02 0.18 -0.05 3 6 0.03 -0.02 0.14 -0.06 -0.03 0.12 0.04 -0.03 0.07 4 6 0.00 -0.03 -0.09 0.09 0.08 -0.04 -0.05 -0.11 -0.06 5 6 -0.05 -0.01 -0.07 0.13 0.05 -0.07 -0.02 -0.11 -0.07 6 6 -0.07 -0.03 0.09 0.10 0.02 0.08 -0.06 0.03 0.05 7 6 0.02 0.06 -0.12 0.00 -0.04 -0.08 0.02 0.13 -0.05 8 6 -0.01 0.07 -0.01 -0.06 0.03 0.05 0.01 -0.11 0.00 9 6 -0.01 -0.03 0.11 0.00 0.12 0.05 0.03 -0.04 -0.06 10 6 0.01 -0.11 0.00 -0.04 0.13 -0.05 0.00 0.04 0.00 11 1 0.02 -0.04 -0.18 0.01 0.15 0.00 -0.14 -0.07 0.00 12 1 0.06 -0.30 0.00 -0.08 0.13 -0.05 0.06 0.09 0.01 13 1 0.01 -0.04 0.11 0.02 0.22 0.05 0.05 -0.05 -0.06 14 6 0.01 -0.05 0.04 0.04 -0.01 0.05 0.00 0.02 0.00 15 6 -0.06 -0.03 -0.04 0.01 -0.04 0.00 0.02 0.02 0.02 16 6 0.01 0.00 0.00 -0.09 -0.07 -0.04 -0.06 -0.02 -0.01 17 6 0.01 0.10 0.01 -0.12 0.00 0.00 -0.03 -0.17 0.04 18 1 0.03 0.08 0.07 -0.03 0.05 0.00 -0.10 -0.19 0.00 19 1 0.00 0.17 0.02 -0.18 -0.04 0.00 -0.05 -0.22 0.03 20 1 0.10 -0.01 0.06 -0.10 -0.06 -0.01 -0.18 -0.01 -0.10 21 1 0.02 -0.08 0.00 -0.12 -0.07 -0.03 -0.02 0.07 -0.02 22 6 0.04 0.02 -0.04 -0.01 0.02 0.00 -0.01 -0.01 0.02 23 1 0.08 0.03 -0.03 0.01 0.06 -0.07 -0.02 -0.01 0.02 24 1 0.08 0.02 0.05 -0.02 0.05 0.06 -0.02 -0.01 -0.01 25 1 0.08 0.05 -0.13 -0.01 0.05 0.00 -0.02 -0.02 0.04 26 6 -0.10 0.02 0.01 0.06 -0.03 -0.04 0.05 0.00 -0.02 27 6 -0.01 0.09 -0.01 0.06 -0.08 0.00 -0.02 -0.05 0.00 28 6 0.06 0.00 -0.01 0.02 -0.05 0.01 -0.05 0.01 0.01 29 1 0.07 0.03 -0.03 -0.01 -0.01 0.00 -0.09 0.02 0.01 30 1 0.13 -0.03 -0.04 0.01 -0.07 -0.02 -0.09 0.00 0.00 31 1 0.08 0.11 -0.07 -0.02 -0.05 0.08 -0.07 -0.06 0.04 32 1 -0.05 0.23 -0.05 0.11 -0.19 0.05 0.01 -0.14 0.02 33 1 -0.14 0.06 0.00 0.07 -0.07 -0.03 0.07 -0.02 -0.01 34 8 -0.01 -0.10 -0.01 0.02 0.07 0.01 0.02 0.06 0.00 35 1 -0.06 -0.12 0.09 0.04 0.04 -0.04 0.04 0.05 -0.03 36 1 0.09 -0.02 0.04 0.08 0.00 0.05 -0.05 0.02 0.00 37 1 -0.13 0.14 0.00 -0.14 0.06 0.06 -0.01 -0.21 -0.01 38 1 -0.14 -0.06 0.34 0.13 -0.06 0.32 -0.24 0.06 0.19 39 8 0.03 0.05 0.02 -0.03 -0.11 0.00 0.13 -0.01 0.02 40 1 0.12 -0.02 0.09 -0.21 -0.01 0.03 0.29 -0.12 0.06 41 1 0.00 -0.11 -0.07 0.06 0.19 0.06 -0.05 -0.17 0.00 42 1 0.03 -0.08 0.39 -0.17 -0.04 0.37 0.18 -0.12 0.24 43 1 -0.02 -0.13 0.02 -0.10 -0.23 0.03 -0.05 0.13 0.06 44 1 -0.10 0.06 0.06 0.02 0.05 0.19 -0.11 0.29 0.09 25 26 27 A A A Frequencies -- 494.3606 510.7695 552.8245 Red. masses -- 2.4787 4.2515 3.3049 Frc consts -- 0.3569 0.6535 0.5951 IR Inten -- 1.1557 5.5041 1.0261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 0.00 -0.14 -0.04 -0.02 0.03 0.01 2 6 -0.02 0.03 0.09 0.14 -0.01 -0.01 -0.03 0.02 -0.04 3 6 0.01 0.01 -0.06 0.16 0.01 0.05 -0.06 0.02 -0.01 4 6 0.00 -0.02 0.02 0.07 -0.04 0.00 -0.05 0.02 0.00 5 6 0.02 -0.04 0.09 -0.07 0.04 -0.05 0.03 -0.01 -0.03 6 6 0.02 0.02 0.00 -0.07 0.01 -0.02 0.02 -0.01 0.00 7 6 0.00 0.02 0.00 -0.01 0.04 0.04 0.03 -0.01 0.00 8 6 0.00 0.03 -0.12 -0.05 0.07 0.03 0.05 0.00 0.02 9 6 0.05 -0.05 0.06 -0.15 -0.03 -0.04 0.05 -0.04 0.04 10 6 -0.01 -0.07 0.00 -0.06 -0.11 0.02 0.02 -0.07 0.03 11 1 -0.06 -0.06 -0.15 0.04 -0.05 0.08 -0.04 -0.08 -0.07 12 1 0.05 -0.21 0.00 -0.13 -0.07 0.01 0.06 -0.17 0.04 13 1 0.21 -0.13 0.05 -0.30 -0.04 -0.04 -0.03 -0.08 0.04 14 6 0.03 -0.02 0.12 -0.06 -0.06 -0.12 0.08 0.07 -0.10 15 6 -0.02 -0.02 -0.03 0.01 0.01 0.05 -0.01 0.16 -0.01 16 6 -0.08 -0.04 -0.02 -0.06 0.05 0.00 -0.08 0.22 0.11 17 6 -0.10 0.12 -0.02 -0.08 0.07 -0.02 -0.06 0.07 -0.01 18 1 -0.02 -0.02 0.29 -0.06 0.07 0.01 -0.22 0.03 -0.13 19 1 -0.24 0.41 0.04 -0.11 0.08 -0.01 0.06 -0.04 -0.04 20 1 0.00 0.00 0.15 -0.03 0.02 -0.04 -0.12 0.27 0.18 21 1 -0.16 -0.19 0.00 -0.10 0.11 0.00 -0.12 0.14 0.11 22 6 0.04 0.01 -0.03 0.00 -0.01 0.08 0.01 -0.02 -0.03 23 1 0.09 0.05 -0.04 -0.02 -0.04 0.12 0.00 -0.16 0.22 24 1 0.07 0.03 0.08 0.00 -0.03 0.02 0.05 -0.12 -0.27 25 1 0.08 0.06 -0.11 -0.01 -0.04 0.10 0.03 -0.15 -0.08 26 6 0.02 0.00 -0.07 0.12 0.02 -0.05 -0.01 -0.09 -0.03 27 6 0.00 -0.06 -0.01 0.04 -0.09 0.01 0.09 -0.11 -0.01 28 6 -0.03 -0.01 0.01 -0.01 -0.09 0.00 0.08 -0.03 -0.01 29 1 -0.13 0.13 -0.03 0.08 -0.28 0.06 0.11 -0.23 0.06 30 1 0.00 -0.10 -0.09 -0.04 0.02 0.15 -0.04 0.10 0.15 31 1 -0.08 -0.01 0.08 -0.08 -0.07 0.11 -0.01 -0.04 0.11 32 1 0.07 -0.20 0.04 0.12 -0.26 0.07 0.20 -0.19 0.07 33 1 0.02 -0.04 -0.07 0.21 -0.02 -0.04 -0.01 -0.19 -0.01 34 8 0.04 0.06 0.02 0.10 0.16 -0.01 -0.09 -0.06 0.02 35 1 0.03 0.00 0.01 0.13 0.11 -0.07 -0.07 0.02 -0.01 36 1 0.08 0.05 0.11 -0.11 -0.14 -0.11 0.13 0.05 -0.10 37 1 0.01 0.11 -0.12 0.01 0.08 0.02 0.05 0.03 0.03 38 1 0.01 0.06 -0.16 -0.08 0.01 0.00 -0.02 -0.02 0.07 39 8 0.04 -0.03 -0.02 -0.02 0.11 0.03 0.00 -0.04 0.00 40 1 0.04 -0.03 -0.03 0.09 0.05 0.03 -0.03 -0.02 0.00 41 1 0.02 0.03 -0.10 0.09 -0.23 0.03 -0.07 0.07 0.08 42 1 0.06 0.02 -0.22 0.17 -0.01 0.09 -0.07 0.01 0.05 43 1 -0.06 0.14 -0.01 0.01 -0.14 -0.04 0.02 0.04 0.01 44 1 -0.05 0.01 -0.06 -0.11 -0.08 -0.05 -0.06 0.02 -0.04 28 29 30 A A A Frequencies -- 572.2362 585.0381 606.4760 Red. masses -- 2.8934 4.0803 2.6245 Frc consts -- 0.5582 0.8228 0.5687 IR Inten -- 2.1948 3.4676 2.2704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.05 -0.05 -0.05 -0.03 -0.01 -0.02 -0.01 2 6 0.07 0.00 -0.02 0.05 -0.01 0.05 0.02 -0.03 0.07 3 6 0.07 0.06 0.03 0.10 -0.03 0.02 0.04 -0.02 0.04 4 6 -0.04 -0.02 0.01 0.10 -0.04 -0.01 0.05 0.00 -0.05 5 6 -0.07 0.03 -0.12 -0.02 0.00 0.06 -0.04 -0.02 0.20 6 6 -0.04 -0.07 -0.04 -0.03 0.05 0.00 -0.01 0.01 -0.02 7 6 0.07 -0.04 0.14 -0.04 0.04 -0.02 0.01 0.02 -0.14 8 6 0.13 -0.03 0.02 -0.10 0.00 -0.03 -0.02 -0.01 0.01 9 6 0.12 -0.01 -0.04 -0.07 0.02 -0.02 0.00 0.03 0.00 10 6 -0.06 0.06 -0.07 -0.08 -0.02 -0.02 -0.04 0.07 -0.04 11 1 -0.04 -0.03 0.27 -0.03 -0.02 0.09 0.00 0.06 0.08 12 1 -0.27 0.30 -0.08 -0.18 0.04 -0.03 -0.11 0.15 -0.05 13 1 0.29 0.05 -0.05 -0.06 0.01 -0.02 0.05 0.11 0.00 14 6 0.05 0.00 0.13 -0.03 0.15 0.02 0.00 -0.04 0.05 15 6 -0.04 0.01 -0.02 0.07 0.01 -0.03 -0.08 0.01 0.00 16 6 -0.04 0.01 0.02 -0.02 -0.05 -0.02 -0.01 0.07 0.06 17 6 -0.02 0.00 0.00 -0.05 -0.05 0.00 0.02 -0.06 0.05 18 1 -0.07 -0.05 0.01 0.02 -0.04 0.07 -0.10 0.01 -0.21 19 1 -0.03 -0.02 0.00 -0.11 0.02 0.01 0.21 -0.26 0.00 20 1 -0.02 0.04 0.10 -0.09 0.02 0.10 -0.09 0.03 -0.14 21 1 -0.07 -0.08 0.03 -0.06 -0.16 -0.01 0.12 0.23 0.04 22 6 0.01 0.00 -0.04 -0.01 0.00 -0.07 0.01 0.00 0.00 23 1 0.07 0.02 -0.01 -0.07 -0.01 -0.14 0.09 0.00 0.12 24 1 0.04 0.00 0.03 -0.06 0.00 -0.14 0.08 -0.02 0.08 25 1 0.06 0.01 -0.14 -0.07 -0.01 0.07 0.09 0.00 -0.18 26 6 -0.04 -0.01 -0.06 0.09 -0.13 0.09 -0.07 -0.01 -0.13 27 6 -0.01 -0.02 -0.02 0.20 -0.03 0.01 0.02 0.00 -0.02 28 6 -0.01 0.03 0.02 0.06 0.22 0.03 0.05 -0.04 0.00 29 1 -0.12 0.19 -0.03 0.01 0.40 -0.03 0.03 -0.04 0.01 30 1 0.02 -0.07 -0.10 -0.02 0.10 -0.13 0.11 -0.04 0.00 31 1 -0.05 0.05 0.05 0.26 -0.13 -0.09 -0.09 0.16 0.14 32 1 0.03 -0.09 0.02 0.07 0.04 -0.08 0.16 -0.14 0.08 33 1 -0.07 -0.05 -0.06 0.06 -0.18 0.10 -0.09 -0.07 -0.11 34 8 -0.01 -0.02 0.02 -0.12 -0.11 0.01 0.02 0.00 0.02 35 1 -0.04 -0.06 0.06 -0.04 0.10 -0.10 -0.04 -0.12 0.11 36 1 0.03 0.05 0.12 -0.10 0.25 0.01 0.00 -0.05 0.05 37 1 0.28 -0.05 0.00 -0.12 -0.02 -0.03 -0.18 -0.09 0.02 38 1 -0.06 -0.06 -0.02 0.00 0.06 -0.09 0.03 0.03 -0.18 39 8 -0.07 0.07 0.03 0.02 0.04 0.00 -0.01 0.04 -0.03 40 1 -0.01 0.04 0.02 0.06 0.01 0.00 0.01 0.02 -0.01 41 1 -0.04 -0.18 0.14 0.13 -0.10 -0.13 0.11 0.00 -0.40 42 1 0.09 0.03 0.09 0.13 -0.02 -0.05 0.07 0.01 -0.10 43 1 -0.19 -0.27 -0.02 -0.12 -0.06 -0.03 -0.08 -0.01 -0.02 44 1 0.00 0.05 0.20 -0.08 -0.01 0.01 0.05 -0.03 0.04 31 32 33 A A A Frequencies -- 633.5437 683.3726 713.2623 Red. masses -- 2.9788 4.5675 3.3716 Frc consts -- 0.7044 1.2567 1.0106 IR Inten -- 2.4892 1.2614 0.1784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.04 -0.03 0.00 -0.05 0.04 0.06 2 6 0.03 0.01 0.02 0.06 0.06 -0.07 0.03 -0.03 0.20 3 6 0.03 0.05 0.07 -0.04 0.22 0.10 0.09 0.12 -0.09 4 6 -0.02 0.01 -0.06 -0.19 0.10 -0.08 -0.02 0.01 0.11 5 6 -0.05 -0.03 0.15 -0.03 -0.08 0.12 0.00 0.03 -0.14 6 6 0.00 -0.06 -0.04 0.03 -0.15 -0.07 0.00 -0.17 0.05 7 6 0.09 -0.01 -0.07 0.15 -0.02 -0.01 0.11 -0.04 -0.21 8 6 0.07 0.00 0.03 0.09 0.03 0.08 0.01 0.00 -0.02 9 6 0.08 0.02 0.07 -0.07 0.01 -0.04 -0.03 0.04 0.01 10 6 -0.04 0.01 -0.02 0.05 -0.03 0.05 -0.06 0.04 0.00 11 1 -0.04 -0.01 0.04 0.10 0.03 -0.03 -0.08 0.08 -0.17 12 1 -0.15 0.00 -0.03 0.14 -0.06 0.05 0.08 -0.07 0.01 13 1 0.06 0.06 0.07 -0.24 0.03 -0.03 -0.05 0.05 0.01 14 6 0.10 0.01 -0.06 -0.09 0.04 -0.06 -0.02 -0.01 0.00 15 6 0.10 0.06 -0.01 -0.06 -0.07 0.01 0.00 -0.01 0.00 16 6 -0.04 -0.02 -0.03 -0.02 -0.09 -0.05 -0.02 0.00 0.01 17 6 -0.03 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.03 0.02 18 1 0.00 -0.05 0.08 0.05 0.00 0.07 -0.05 -0.02 -0.03 19 1 -0.15 0.01 0.02 -0.15 0.01 0.00 0.03 -0.07 0.01 20 1 -0.06 0.04 0.11 0.07 -0.09 0.02 -0.06 -0.01 -0.05 21 1 -0.12 -0.12 -0.02 -0.09 -0.14 -0.04 0.02 0.04 0.00 22 6 0.00 0.01 -0.05 -0.01 -0.01 0.11 0.00 0.00 -0.02 23 1 -0.11 -0.04 -0.10 0.03 0.03 0.08 0.00 0.00 -0.03 24 1 -0.10 0.00 -0.25 0.02 0.01 0.24 0.00 0.00 -0.01 25 1 -0.11 -0.05 0.17 0.03 0.04 0.03 0.00 0.00 -0.03 26 6 0.04 0.06 0.17 0.01 -0.05 -0.07 0.01 0.00 0.01 27 6 -0.10 -0.02 0.04 0.08 0.01 -0.02 0.02 0.00 0.01 28 6 -0.06 -0.10 -0.04 0.00 0.15 0.03 0.00 0.00 0.00 29 1 -0.01 -0.21 0.00 0.01 0.13 0.04 0.02 0.02 -0.01 30 1 -0.14 0.00 0.08 -0.02 0.15 0.03 0.00 -0.01 -0.02 31 1 0.05 -0.20 -0.16 -0.02 0.06 0.08 0.05 -0.02 -0.02 32 1 -0.24 0.20 -0.07 0.14 -0.14 0.03 -0.01 0.02 -0.02 33 1 0.08 0.16 0.15 0.01 -0.12 -0.06 0.02 0.00 0.01 34 8 -0.02 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 35 1 0.04 0.15 -0.13 -0.01 -0.05 0.04 0.01 0.02 -0.02 36 1 0.23 0.00 -0.05 -0.21 0.05 -0.06 -0.02 0.00 0.00 37 1 -0.01 0.04 0.04 0.13 0.04 0.07 -0.14 -0.03 -0.01 38 1 0.01 -0.03 -0.18 -0.02 -0.10 -0.18 -0.02 -0.28 0.53 39 8 -0.03 0.02 -0.03 0.01 -0.09 -0.03 -0.04 0.01 0.00 40 1 -0.02 0.02 -0.02 -0.05 -0.05 -0.04 -0.07 0.02 0.04 41 1 0.02 -0.01 -0.32 -0.16 0.12 -0.24 -0.02 -0.13 0.24 42 1 0.06 0.05 0.00 -0.01 0.20 0.15 0.12 0.13 -0.16 43 1 -0.14 -0.09 -0.02 0.16 0.00 0.01 0.00 0.35 -0.01 44 1 -0.03 0.02 0.07 -0.03 -0.03 -0.08 0.00 -0.13 -0.20 34 35 36 A A A Frequencies -- 726.7714 747.9352 789.9100 Red. masses -- 2.4311 3.3488 2.9754 Frc consts -- 0.7566 1.1037 1.0938 IR Inten -- 1.7743 5.8788 3.5222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 -0.04 0.20 0.08 0.00 -0.05 0.01 2 6 -0.01 -0.02 0.01 -0.01 -0.01 -0.13 -0.06 -0.01 0.05 3 6 0.02 -0.07 -0.02 0.01 -0.13 0.01 -0.08 -0.15 -0.06 4 6 0.06 -0.04 0.01 0.12 -0.03 -0.05 -0.02 -0.06 0.01 5 6 -0.01 0.02 -0.01 -0.02 0.04 0.09 0.00 0.00 0.04 6 6 0.01 -0.01 0.01 0.05 -0.13 -0.05 0.04 0.11 -0.04 7 6 0.00 -0.03 -0.02 0.04 -0.13 0.05 0.07 0.08 -0.12 8 6 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.14 0.02 0.17 9 6 0.04 0.02 0.07 -0.04 -0.02 -0.02 0.07 -0.04 -0.07 10 6 -0.04 0.01 0.00 -0.06 0.04 0.03 0.03 -0.05 -0.01 11 1 -0.09 0.00 -0.08 -0.23 0.04 -0.37 0.01 -0.14 0.21 12 1 -0.06 -0.09 -0.01 0.27 -0.19 0.05 -0.05 0.16 -0.01 13 1 0.00 0.00 0.06 -0.10 -0.05 -0.02 -0.03 0.10 -0.06 14 6 0.07 0.09 -0.08 -0.06 -0.04 0.00 0.00 -0.01 -0.03 15 6 0.03 0.03 -0.01 -0.03 -0.02 0.00 -0.04 -0.04 -0.01 16 6 0.03 -0.09 -0.07 0.00 0.04 0.02 -0.03 0.00 -0.05 17 6 0.03 -0.04 -0.03 -0.01 0.04 -0.01 -0.02 0.08 0.00 18 1 0.17 -0.08 0.20 -0.04 0.02 -0.02 -0.02 0.14 -0.09 19 1 -0.16 0.14 0.02 -0.01 0.02 -0.02 -0.14 -0.14 -0.01 20 1 0.05 -0.06 0.02 0.06 0.03 0.06 0.14 0.01 0.14 21 1 -0.04 -0.16 -0.06 -0.04 0.00 0.02 -0.15 -0.18 -0.03 22 6 0.00 0.00 0.19 0.00 0.00 -0.05 -0.01 -0.02 0.03 23 1 -0.03 -0.03 0.22 0.02 0.02 -0.06 0.02 0.03 -0.01 24 1 -0.02 -0.02 0.12 0.02 0.00 0.01 0.00 0.01 0.13 25 1 -0.02 -0.03 0.24 0.02 0.02 -0.10 0.01 0.03 -0.03 26 6 -0.06 0.00 -0.08 0.03 -0.02 0.02 0.01 -0.01 0.00 27 6 -0.03 0.03 -0.05 0.03 -0.01 0.02 0.01 -0.02 0.02 28 6 0.00 0.05 -0.04 -0.01 0.02 0.03 -0.03 0.06 0.03 29 1 -0.02 -0.28 0.09 0.02 0.15 -0.03 -0.01 0.15 -0.01 30 1 -0.03 0.28 0.25 -0.02 -0.07 -0.09 -0.11 0.00 -0.05 31 1 -0.28 0.13 0.18 0.13 -0.04 -0.07 0.09 -0.06 -0.06 32 1 0.22 -0.11 0.13 -0.08 0.02 -0.06 -0.10 -0.03 -0.06 33 1 -0.07 -0.07 -0.07 0.03 0.00 0.01 0.01 0.00 0.00 34 8 -0.03 -0.04 0.02 0.02 0.02 -0.01 0.01 0.01 0.00 35 1 -0.07 -0.10 0.08 0.03 0.03 -0.03 0.02 0.01 -0.01 36 1 0.18 0.10 -0.08 -0.14 -0.04 0.00 -0.09 0.00 -0.03 37 1 0.00 0.07 0.00 0.15 -0.01 0.02 0.14 -0.05 0.16 38 1 0.06 -0.04 0.02 0.21 -0.16 -0.16 -0.11 0.03 0.57 39 8 -0.04 0.06 0.01 -0.10 0.11 0.00 -0.03 0.06 -0.01 40 1 -0.02 0.04 0.01 -0.09 0.12 -0.02 0.00 0.04 0.03 41 1 0.06 -0.07 0.02 0.12 -0.09 0.01 -0.02 0.06 -0.07 42 1 0.02 -0.07 -0.02 -0.02 -0.15 0.19 -0.06 -0.16 -0.10 43 1 -0.10 0.02 0.00 0.15 0.25 0.08 -0.01 0.05 -0.02 44 1 -0.04 0.05 0.03 -0.10 0.15 -0.09 0.03 -0.11 -0.06 37 38 39 A A A Frequencies -- 829.8387 835.5972 840.9698 Red. masses -- 1.4584 2.1080 1.8011 Frc consts -- 0.5917 0.8672 0.7505 IR Inten -- 14.3704 1.2548 9.0390 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.02 0.06 0.00 0.01 0.02 0.02 2 6 0.00 0.01 -0.03 0.01 0.00 0.01 0.01 0.00 -0.02 3 6 -0.01 -0.01 0.09 0.03 0.04 -0.01 0.02 0.04 0.03 4 6 -0.01 -0.02 0.12 0.05 0.03 -0.03 0.02 0.02 0.00 5 6 0.02 0.02 -0.08 0.00 0.00 0.03 -0.01 -0.01 0.07 6 6 0.00 -0.03 -0.02 -0.02 -0.05 -0.03 0.00 0.00 -0.16 7 6 -0.01 -0.02 0.01 -0.05 -0.04 0.01 -0.05 -0.03 0.05 8 6 -0.02 0.00 -0.01 -0.10 0.03 0.02 -0.06 -0.02 0.01 9 6 0.01 -0.02 0.02 0.11 -0.04 -0.04 -0.02 -0.01 -0.03 10 6 0.01 0.00 0.00 0.02 -0.07 -0.01 0.00 -0.01 0.00 11 1 -0.02 -0.03 0.01 -0.11 -0.24 0.18 -0.03 -0.04 0.02 12 1 -0.05 -0.03 0.00 -0.09 0.09 -0.01 0.03 0.05 0.00 13 1 -0.01 -0.05 0.02 0.17 -0.05 -0.05 0.02 0.00 -0.03 14 6 -0.01 0.00 -0.03 0.07 0.04 -0.05 -0.01 -0.03 0.06 15 6 -0.02 -0.02 0.00 -0.03 -0.07 -0.01 0.07 0.03 0.02 16 6 0.00 0.00 0.01 0.00 -0.06 0.03 0.05 0.03 -0.01 17 6 -0.01 0.02 0.00 -0.06 0.12 0.05 -0.02 0.01 -0.02 18 1 -0.02 0.04 -0.04 -0.08 0.35 -0.35 0.02 0.01 0.02 19 1 0.05 0.00 -0.01 0.25 -0.19 -0.04 -0.09 0.04 -0.01 20 1 0.02 -0.03 -0.04 0.06 -0.18 -0.22 0.06 0.07 0.12 21 1 0.04 0.04 0.00 0.20 0.14 0.00 -0.03 -0.08 0.00 22 6 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.03 23 1 0.02 0.01 0.00 0.02 0.04 -0.05 -0.05 0.00 -0.10 24 1 0.01 0.00 0.05 0.00 0.02 0.14 -0.04 0.02 -0.13 25 1 0.01 0.01 -0.05 0.01 0.03 -0.05 -0.05 -0.01 0.13 26 6 0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 27 6 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.04 0.04 -0.04 28 6 -0.01 0.02 0.00 -0.03 0.06 -0.02 0.02 -0.02 -0.01 29 1 0.02 -0.01 0.00 -0.05 -0.07 0.04 -0.07 -0.08 0.03 30 1 -0.05 0.04 0.02 -0.11 0.16 0.11 0.20 0.01 0.04 31 1 0.03 -0.04 -0.02 -0.05 -0.09 -0.01 -0.22 0.10 0.12 32 1 -0.03 0.01 -0.01 -0.01 0.02 0.00 0.16 -0.03 0.09 33 1 0.00 0.01 0.00 0.00 0.04 0.01 0.05 -0.06 0.01 34 8 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 35 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 36 1 0.01 0.00 -0.02 0.10 0.06 -0.05 -0.06 -0.05 0.06 37 1 -0.03 0.00 0.00 -0.13 -0.07 0.02 0.01 -0.04 0.00 38 1 0.02 -0.06 0.10 0.03 -0.09 0.01 -0.10 -0.18 0.77 39 8 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.02 -0.02 40 1 -0.02 0.00 0.06 0.00 -0.01 -0.02 0.01 -0.02 0.02 41 1 0.11 0.13 -0.71 0.02 -0.04 0.22 0.03 0.00 -0.07 42 1 0.08 0.09 -0.54 -0.02 0.03 0.16 0.01 0.05 0.00 43 1 -0.05 -0.13 0.01 -0.11 0.04 0.00 0.03 0.04 0.01 44 1 0.01 0.15 0.14 -0.06 0.09 0.03 -0.02 0.02 -0.02 40 41 42 A A A Frequencies -- 846.4003 858.1837 877.0023 Red. masses -- 1.6892 1.8817 1.9493 Frc consts -- 0.7130 0.8165 0.8833 IR Inten -- 5.8847 4.8927 8.4129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 -0.04 -0.03 0.09 0.10 -0.05 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 3 6 0.02 0.04 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 4 6 0.02 0.02 0.00 -0.01 -0.01 -0.03 0.00 0.02 -0.04 5 6 0.00 0.00 0.01 -0.01 -0.01 0.05 0.00 0.00 0.02 6 6 -0.02 -0.02 -0.03 0.02 0.05 -0.10 0.00 -0.03 -0.01 7 6 -0.04 -0.02 0.01 0.01 0.00 0.08 -0.02 -0.03 -0.03 8 6 -0.05 -0.01 0.01 0.04 0.02 -0.10 -0.03 -0.07 0.02 9 6 0.01 0.00 -0.01 -0.01 0.03 0.07 -0.03 -0.07 0.09 10 6 0.00 -0.01 0.00 -0.02 0.04 0.01 0.04 0.01 -0.06 11 1 -0.04 -0.05 0.03 0.06 0.16 -0.14 0.06 -0.06 0.21 12 1 -0.01 0.02 0.00 -0.01 -0.16 0.01 -0.31 0.10 -0.08 13 1 -0.03 0.00 -0.01 0.02 -0.09 0.07 -0.08 0.00 0.09 14 6 0.04 0.03 -0.03 0.02 0.04 -0.05 -0.07 -0.02 -0.02 15 6 0.03 0.05 -0.06 -0.08 -0.02 -0.01 -0.07 -0.01 0.00 16 6 0.03 0.02 -0.03 -0.05 -0.05 0.05 0.05 0.07 -0.02 17 6 0.00 0.00 -0.01 0.04 -0.05 0.02 0.02 0.00 -0.05 18 1 0.04 0.03 0.00 -0.02 -0.14 0.08 0.03 -0.12 0.14 19 1 -0.04 0.00 0.00 0.17 0.12 0.02 -0.14 0.14 -0.01 20 1 0.03 0.07 0.10 -0.15 -0.14 -0.26 0.17 0.11 0.18 21 1 0.02 -0.12 -0.02 0.12 0.23 0.02 -0.09 -0.12 0.00 22 6 0.00 0.01 0.12 -0.03 0.00 0.00 -0.02 0.00 -0.01 23 1 -0.02 -0.04 0.18 0.06 0.00 0.12 0.05 0.01 0.05 24 1 0.00 -0.03 0.01 0.06 -0.02 0.10 0.04 0.00 0.09 25 1 -0.01 -0.04 0.15 0.07 0.00 -0.21 0.04 0.02 -0.14 26 6 -0.06 0.01 -0.08 0.00 0.00 0.02 0.01 -0.02 0.03 27 6 0.01 -0.04 0.06 0.05 -0.04 0.04 0.04 -0.01 0.02 28 6 0.02 -0.07 0.06 -0.01 0.02 -0.02 -0.01 0.02 -0.02 29 1 0.15 0.35 -0.12 0.06 -0.03 0.00 0.05 -0.10 0.01 30 1 -0.20 -0.34 -0.30 -0.17 0.06 0.03 -0.03 0.09 0.07 31 1 0.39 0.09 -0.17 0.17 -0.12 -0.09 0.06 -0.09 -0.03 32 1 -0.33 0.01 -0.16 -0.09 0.05 -0.06 0.00 0.05 -0.01 33 1 -0.17 0.06 -0.09 -0.04 0.07 0.00 0.01 0.02 0.02 34 8 0.00 0.02 0.00 0.02 0.02 -0.01 0.02 0.02 -0.01 35 1 -0.04 -0.09 0.06 0.02 0.01 -0.01 0.03 0.03 -0.03 36 1 0.03 0.13 -0.04 0.13 0.05 -0.05 -0.02 -0.08 -0.01 37 1 -0.07 -0.03 0.01 0.12 0.11 -0.10 -0.12 0.05 0.03 38 1 -0.01 -0.06 0.12 -0.10 -0.06 0.54 0.03 -0.05 0.03 39 8 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 40 1 0.01 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 41 1 0.02 -0.01 0.01 -0.03 -0.02 0.10 -0.05 -0.02 0.28 42 1 0.00 0.04 0.01 0.00 -0.02 0.04 -0.02 0.00 0.06 43 1 -0.02 0.01 0.00 -0.02 -0.08 -0.02 -0.28 -0.21 -0.02 44 1 -0.02 0.03 0.00 0.04 -0.02 0.04 0.22 0.25 0.37 43 44 45 A A A Frequencies -- 916.2606 938.1946 950.9117 Red. masses -- 1.9415 2.1558 1.3996 Frc consts -- 0.9603 1.1180 0.7456 IR Inten -- 0.4847 1.4405 0.1138 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.05 0.00 0.04 0.02 -0.01 0.00 -0.01 2 6 -0.01 0.02 0.04 0.00 0.02 0.00 0.00 0.01 -0.01 3 6 -0.03 -0.05 -0.01 -0.02 -0.02 -0.02 -0.02 -0.03 0.11 4 6 -0.04 -0.02 -0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.09 5 6 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 6 6 0.05 -0.02 0.00 0.03 -0.05 0.00 0.02 0.00 0.01 7 6 0.06 0.00 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 8 6 0.01 0.06 -0.03 -0.04 0.07 0.03 0.00 0.00 -0.01 9 6 -0.02 -0.02 0.03 -0.02 0.01 -0.05 -0.01 0.01 -0.02 10 6 0.02 -0.03 0.00 0.05 -0.09 -0.02 0.00 0.00 0.02 11 1 0.07 -0.02 0.08 0.01 -0.21 0.25 0.02 0.03 -0.03 12 1 -0.17 -0.06 -0.01 -0.05 0.19 -0.02 0.05 -0.04 0.02 13 1 -0.15 -0.08 0.03 -0.03 0.15 -0.05 0.01 -0.04 -0.02 14 6 -0.01 -0.04 -0.05 -0.02 0.03 0.05 -0.01 0.02 0.03 15 6 0.10 0.00 0.02 -0.04 0.11 0.03 0.00 0.00 -0.02 16 6 -0.05 -0.05 0.06 -0.06 -0.11 -0.03 0.00 0.00 -0.02 17 6 -0.03 0.01 0.01 0.11 -0.01 -0.01 0.00 0.01 0.03 18 1 -0.04 0.03 -0.04 0.35 0.07 0.13 -0.02 0.07 -0.08 19 1 0.12 0.05 0.00 0.06 0.15 0.02 0.04 -0.09 0.00 20 1 -0.21 -0.11 -0.23 -0.18 -0.12 -0.16 -0.01 0.03 0.04 21 1 0.08 0.26 0.04 -0.07 0.08 -0.04 0.03 -0.08 -0.02 22 6 0.06 0.01 -0.01 -0.03 0.07 -0.03 0.00 0.00 0.02 23 1 -0.10 -0.04 -0.11 0.00 -0.11 0.36 -0.01 0.01 -0.02 24 1 -0.06 0.00 -0.25 0.08 -0.08 -0.29 -0.02 0.01 0.02 25 1 -0.08 -0.05 0.28 0.04 -0.12 -0.19 -0.01 0.01 0.05 26 6 0.03 -0.04 -0.07 -0.03 0.06 0.05 -0.02 0.03 0.02 27 6 -0.08 0.07 -0.01 0.06 -0.06 -0.04 0.05 -0.01 -0.02 28 6 0.01 0.02 0.06 0.02 -0.06 0.00 -0.01 -0.04 -0.01 29 1 0.11 0.24 -0.03 -0.14 0.00 -0.01 -0.11 -0.05 0.00 30 1 0.06 -0.14 -0.14 0.06 -0.11 -0.05 0.01 -0.03 0.00 31 1 -0.04 0.25 0.05 0.00 -0.06 0.02 0.00 -0.02 0.02 32 1 -0.11 -0.14 -0.01 0.16 -0.01 0.02 0.12 0.06 0.02 33 1 0.09 -0.16 -0.04 0.01 0.05 0.05 -0.05 0.06 0.01 34 8 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 35 1 -0.02 -0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.01 36 1 -0.08 0.01 -0.05 -0.11 0.03 0.05 -0.03 0.06 0.02 37 1 0.01 0.16 -0.02 -0.04 0.15 0.03 -0.02 -0.09 -0.01 38 1 0.06 -0.03 0.02 0.11 -0.08 0.01 0.03 0.00 0.01 39 8 -0.03 0.03 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 40 1 -0.05 0.05 0.00 -0.03 0.03 0.00 -0.02 0.02 -0.01 41 1 -0.07 0.02 0.16 -0.01 0.05 -0.07 -0.10 -0.09 0.53 42 1 0.03 -0.06 -0.07 0.00 -0.05 0.06 0.14 0.09 -0.73 43 1 -0.17 -0.16 -0.02 -0.06 0.07 0.00 0.03 -0.05 0.00 44 1 0.08 0.17 0.21 -0.10 0.07 -0.03 -0.05 0.03 0.00 46 47 48 A A A Frequencies -- 958.2467 974.7119 985.4474 Red. masses -- 2.2014 1.9187 2.9546 Frc consts -- 1.1910 1.0740 1.6905 IR Inten -- 0.7623 0.1234 11.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.09 -0.01 0.02 0.03 0.02 0.01 2 6 0.01 0.03 0.03 -0.01 0.05 -0.02 -0.02 -0.05 -0.01 3 6 0.00 -0.02 -0.07 0.00 -0.02 0.02 -0.02 0.01 0.01 4 6 -0.08 -0.05 0.02 0.00 -0.02 -0.01 0.13 0.08 0.03 5 6 0.03 -0.01 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 6 6 0.09 0.01 0.01 0.02 -0.02 0.00 -0.14 -0.03 -0.02 7 6 0.06 -0.01 0.03 0.01 -0.01 0.01 -0.05 0.02 -0.04 8 6 -0.02 -0.02 -0.06 -0.03 -0.01 0.00 0.10 0.05 0.05 9 6 -0.05 0.02 0.00 0.01 0.10 0.00 0.04 -0.03 0.00 10 6 0.02 -0.02 0.01 0.09 -0.09 0.01 -0.03 0.00 -0.02 11 1 0.10 0.04 0.04 0.13 -0.15 0.29 -0.14 -0.09 -0.03 12 1 -0.08 -0.05 0.01 0.03 0.24 0.01 -0.03 -0.02 -0.02 13 1 0.01 -0.09 0.00 -0.02 0.34 0.01 0.00 0.00 0.01 14 6 -0.04 0.06 0.04 0.02 0.04 -0.01 -0.01 -0.04 -0.03 15 6 0.04 -0.03 -0.06 0.02 -0.06 0.05 0.04 -0.02 0.02 16 6 0.01 0.02 0.00 0.04 0.05 0.07 -0.06 -0.01 0.03 17 6 -0.05 0.02 0.04 -0.03 -0.06 -0.07 0.03 -0.01 -0.01 18 1 -0.16 0.08 -0.17 -0.05 -0.23 0.18 0.00 -0.09 0.09 19 1 0.11 -0.13 -0.01 -0.13 0.19 -0.02 0.00 0.07 0.01 20 1 -0.02 0.06 0.05 0.05 0.01 -0.02 -0.12 -0.03 -0.08 21 1 0.15 -0.09 -0.01 -0.04 0.17 0.08 -0.09 0.13 0.03 22 6 0.03 -0.03 0.04 -0.01 -0.05 -0.04 0.04 0.00 -0.02 23 1 -0.04 0.04 -0.19 0.06 0.08 -0.21 -0.06 -0.01 -0.12 24 1 -0.08 0.05 0.10 -0.01 0.04 0.21 -0.05 0.02 -0.12 25 1 -0.06 0.05 0.24 0.02 0.09 -0.10 -0.05 -0.01 0.17 26 6 -0.05 0.05 0.02 0.00 -0.03 -0.05 -0.02 0.02 -0.02 27 6 0.14 0.02 -0.02 0.01 0.05 0.04 0.18 0.10 -0.01 28 6 -0.08 -0.11 -0.04 -0.04 -0.03 -0.03 -0.19 -0.05 0.00 29 1 -0.25 -0.13 -0.01 0.08 -0.08 -0.02 -0.26 -0.02 0.00 30 1 -0.06 -0.07 0.02 -0.14 0.03 0.04 -0.37 -0.03 0.01 31 1 0.06 0.04 0.05 0.12 0.13 -0.01 0.17 0.27 0.09 32 1 0.27 0.18 0.05 -0.07 0.09 -0.01 0.23 0.08 0.02 33 1 -0.14 0.13 0.00 -0.02 -0.01 -0.05 -0.03 0.00 -0.02 34 8 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 35 1 -0.03 -0.08 0.05 -0.02 -0.04 0.03 -0.05 -0.10 0.07 36 1 -0.02 0.16 0.03 0.07 -0.09 0.01 -0.04 -0.06 -0.03 37 1 -0.01 -0.12 -0.06 -0.04 0.19 0.00 0.17 0.15 0.04 38 1 0.10 0.00 0.02 0.05 -0.03 0.00 -0.23 0.01 -0.05 39 8 -0.04 0.04 0.00 -0.01 0.02 0.00 0.05 -0.06 0.00 40 1 -0.06 0.06 0.00 -0.02 0.02 0.00 0.09 -0.08 0.00 41 1 -0.04 0.03 -0.27 -0.01 -0.03 0.04 0.13 0.10 0.06 42 1 0.06 -0.16 0.42 0.08 -0.02 -0.11 -0.26 0.12 -0.07 43 1 -0.09 -0.06 -0.02 -0.09 0.17 -0.03 0.04 -0.01 0.02 44 1 -0.01 0.07 0.07 -0.29 0.00 -0.18 0.12 -0.01 0.05 49 50 51 A A A Frequencies -- 999.7307 1014.0267 1022.5937 Red. masses -- 2.1453 2.2434 2.1025 Frc consts -- 1.2633 1.3591 1.2954 IR Inten -- 9.1531 22.6770 5.6384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 -0.06 0.00 -0.06 -0.06 -0.01 -0.07 2 6 0.02 0.00 -0.01 -0.03 0.02 0.02 -0.03 0.02 0.03 3 6 0.03 0.02 0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 4 6 -0.08 -0.04 -0.02 0.08 0.02 0.02 0.08 0.02 0.02 5 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 6 6 0.06 0.06 0.02 -0.05 -0.05 -0.02 -0.06 -0.03 -0.01 7 6 0.01 -0.01 0.00 0.00 0.01 0.01 0.02 0.01 -0.03 8 6 -0.05 -0.07 0.02 0.04 0.03 -0.03 0.06 -0.05 0.01 9 6 0.03 -0.02 0.02 0.00 0.04 0.00 -0.03 0.02 0.00 10 6 -0.04 0.04 -0.02 0.07 -0.01 0.06 0.07 0.02 0.06 11 1 -0.09 0.03 -0.09 0.22 0.10 0.05 0.25 0.18 0.01 12 1 0.05 -0.01 -0.01 0.02 -0.06 0.05 0.05 -0.06 0.06 13 1 0.09 -0.02 0.01 0.03 -0.10 0.00 -0.14 -0.07 0.01 14 6 0.02 -0.02 -0.02 -0.03 0.04 0.00 0.00 0.03 -0.01 15 6 -0.02 0.03 0.04 -0.04 0.02 -0.06 -0.01 -0.01 0.04 16 6 0.09 -0.05 0.02 -0.03 0.01 -0.06 0.10 -0.05 0.05 17 6 -0.08 0.04 -0.05 0.02 -0.01 0.06 -0.11 0.02 -0.04 18 1 0.00 0.08 -0.02 -0.03 0.04 -0.07 -0.25 -0.10 -0.02 19 1 -0.16 -0.02 -0.04 0.08 -0.14 0.03 -0.16 -0.04 -0.04 20 1 0.32 -0.19 -0.10 -0.09 0.10 0.10 0.41 -0.24 -0.13 21 1 0.02 0.09 0.02 0.03 -0.20 -0.06 0.12 0.12 0.04 22 6 -0.04 0.08 -0.02 -0.07 0.00 0.04 0.01 0.05 -0.03 23 1 0.02 -0.12 0.44 0.09 0.02 0.21 -0.05 -0.08 0.15 24 1 0.12 -0.10 -0.28 0.08 -0.04 0.20 0.02 -0.04 -0.26 25 1 0.07 -0.14 -0.26 0.08 0.02 -0.29 -0.01 -0.09 0.03 26 6 0.07 -0.04 -0.02 0.13 -0.08 0.03 -0.07 0.07 0.04 27 6 0.05 0.11 0.02 -0.04 0.12 0.00 0.01 -0.07 -0.04 28 6 -0.10 -0.04 0.00 -0.01 -0.10 0.01 0.05 0.00 0.03 29 1 -0.03 0.00 -0.02 0.02 0.04 -0.05 -0.10 0.10 0.01 30 1 -0.21 -0.06 -0.02 0.16 -0.20 -0.10 0.12 -0.07 -0.06 31 1 0.10 0.26 0.05 -0.08 0.21 0.07 -0.09 -0.12 0.01 32 1 0.03 0.05 0.01 0.05 0.09 0.06 0.08 -0.06 0.01 33 1 0.11 -0.12 0.00 0.14 -0.18 0.04 -0.03 0.09 0.03 34 8 -0.02 -0.02 0.02 -0.01 -0.02 0.02 0.01 0.01 -0.02 35 1 0.03 0.08 -0.06 0.13 0.29 -0.21 -0.05 -0.12 0.08 36 1 0.08 -0.03 -0.02 -0.04 0.16 -0.02 -0.10 0.12 -0.02 37 1 -0.08 -0.11 0.02 0.07 -0.10 -0.04 0.14 -0.06 0.00 38 1 0.09 0.05 0.00 -0.09 -0.04 0.00 -0.17 0.02 -0.04 39 8 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 40 1 -0.02 0.02 0.00 0.03 -0.02 0.00 0.04 -0.03 0.00 41 1 -0.07 -0.11 -0.02 0.07 0.07 0.01 0.08 0.04 0.02 42 1 0.14 -0.02 -0.01 -0.10 0.01 0.04 -0.10 0.02 0.02 43 1 0.10 0.02 0.02 -0.18 -0.07 -0.06 -0.18 -0.07 -0.07 44 1 0.08 -0.10 -0.03 -0.18 0.11 0.01 -0.16 0.09 0.01 52 53 54 A A A Frequencies -- 1040.6645 1046.1874 1066.4817 Red. masses -- 1.9125 2.0851 2.2478 Frc consts -- 1.2203 1.3446 1.5063 IR Inten -- 2.8761 5.2030 1.0625 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.08 0.02 0.02 -0.04 -0.08 -0.03 0.04 2 6 0.03 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.01 -0.05 3 6 -0.02 -0.02 0.00 0.02 0.03 0.00 0.02 0.04 0.02 4 6 -0.01 0.02 0.00 -0.03 -0.01 -0.01 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 0.01 0.03 0.01 0.01 0.03 0.01 7 6 0.03 0.02 -0.01 -0.03 -0.01 -0.02 -0.02 -0.02 0.00 8 6 0.03 0.03 0.00 -0.01 -0.07 0.04 -0.01 -0.10 0.02 9 6 -0.04 0.00 -0.01 -0.01 0.02 -0.04 -0.01 -0.09 0.09 10 6 -0.09 -0.06 -0.07 -0.04 0.01 0.04 0.08 0.08 -0.07 11 1 -0.26 -0.22 0.03 -0.12 0.00 -0.13 0.17 0.08 0.13 12 1 -0.15 0.05 -0.08 -0.03 -0.19 0.04 0.10 0.33 -0.07 13 1 -0.10 0.21 -0.01 -0.22 -0.04 -0.03 -0.10 0.07 0.10 14 6 0.02 0.07 0.00 0.08 0.11 -0.06 0.00 -0.04 -0.07 15 6 0.00 -0.02 -0.08 -0.02 -0.03 0.09 -0.04 -0.04 -0.09 16 6 0.05 0.00 0.06 -0.04 0.01 0.01 -0.08 0.02 0.03 17 6 -0.08 -0.03 -0.03 0.07 0.04 -0.03 0.07 0.06 -0.03 18 1 -0.25 -0.20 0.04 0.18 0.05 0.07 -0.03 -0.04 0.03 19 1 0.00 0.08 -0.03 -0.04 0.09 -0.01 0.24 0.27 -0.03 20 1 0.06 -0.06 -0.07 0.12 -0.07 -0.03 -0.07 -0.01 -0.07 21 1 0.24 0.05 0.03 -0.25 0.13 0.03 0.05 0.07 0.01 22 6 -0.03 -0.01 0.04 -0.03 -0.07 -0.06 0.03 0.00 0.04 23 1 0.05 0.02 0.09 0.09 0.11 -0.28 -0.07 -0.03 -0.04 24 1 0.03 -0.01 0.15 0.00 0.04 0.32 -0.05 0.01 -0.05 25 1 0.03 0.02 -0.11 0.03 0.15 -0.18 -0.05 -0.03 0.22 26 6 0.03 0.00 0.04 0.00 0.09 0.03 0.01 0.00 0.06 27 6 -0.04 0.01 -0.03 -0.02 0.00 -0.07 0.01 0.02 -0.05 28 6 0.04 -0.06 0.02 0.03 -0.07 0.06 -0.02 0.00 0.06 29 1 -0.12 0.07 -0.01 -0.04 0.19 -0.04 -0.17 0.18 0.01 30 1 0.22 -0.14 -0.07 -0.11 -0.21 -0.13 0.13 -0.13 -0.09 31 1 -0.14 -0.07 0.02 -0.09 0.22 0.09 -0.16 -0.04 0.05 32 1 0.09 0.10 0.05 0.10 -0.18 0.02 0.14 -0.06 0.04 33 1 -0.05 0.04 0.03 0.18 -0.03 0.07 0.00 -0.03 0.07 34 8 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 -0.01 35 1 0.06 0.12 -0.09 -0.03 -0.04 0.04 0.05 0.09 -0.07 36 1 0.01 0.33 -0.02 -0.05 0.15 -0.06 0.04 0.30 -0.10 37 1 0.09 0.24 0.00 -0.02 -0.15 0.04 -0.08 0.11 0.04 38 1 -0.11 0.04 -0.02 0.08 0.01 0.01 0.04 0.03 0.00 39 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 41 1 -0.02 0.12 0.02 -0.02 -0.09 -0.02 0.03 -0.19 -0.03 42 1 -0.07 0.01 -0.06 0.03 0.01 0.04 0.06 0.04 -0.04 43 1 0.18 0.07 0.08 0.01 -0.14 0.00 -0.07 0.24 -0.03 44 1 0.22 -0.08 0.03 0.06 0.07 0.10 0.00 -0.18 -0.16 55 56 57 A A A Frequencies -- 1080.3204 1097.7704 1110.5293 Red. masses -- 2.9526 2.4380 2.0366 Frc consts -- 2.0303 1.7311 1.4798 IR Inten -- 42.2498 17.5465 13.3367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.04 0.01 -0.08 0.00 0.00 -0.05 2 6 0.01 0.01 0.01 0.00 -0.06 0.03 -0.01 0.00 0.03 3 6 0.00 -0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.03 -0.01 0.01 0.00 0.00 5 6 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 6 6 0.02 -0.02 0.00 0.04 0.05 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.02 -0.05 -0.03 -0.02 0.01 0.01 -0.03 8 6 -0.03 0.08 -0.03 -0.03 0.13 0.05 -0.01 -0.05 0.08 9 6 0.00 -0.01 -0.01 0.14 -0.01 -0.05 -0.07 -0.06 -0.06 10 6 0.02 0.01 0.01 0.01 0.03 0.08 0.01 0.03 0.03 11 1 0.07 0.03 0.02 -0.19 -0.06 -0.15 0.06 0.11 -0.08 12 1 0.05 0.03 0.01 0.19 -0.14 0.09 0.13 0.00 0.04 13 1 -0.14 0.02 0.00 0.05 -0.09 -0.05 -0.16 -0.11 -0.06 14 6 0.09 -0.17 -0.05 -0.02 -0.04 -0.05 0.06 -0.01 0.07 15 6 0.02 0.03 -0.04 0.00 -0.02 -0.04 0.10 -0.01 -0.06 16 6 0.07 0.05 -0.02 0.04 0.04 0.04 -0.03 -0.01 0.07 17 6 -0.05 -0.07 0.02 -0.03 -0.10 -0.03 0.01 0.05 -0.07 18 1 -0.14 -0.12 0.00 0.10 -0.09 0.12 0.15 0.07 0.07 19 1 -0.01 -0.05 0.02 -0.18 0.02 0.01 -0.02 0.20 -0.04 20 1 -0.06 0.15 0.12 -0.11 0.09 0.03 -0.20 -0.01 -0.11 21 1 0.20 -0.16 -0.02 0.01 0.06 0.05 -0.09 0.25 0.06 22 6 -0.06 -0.02 0.02 -0.01 0.00 0.01 -0.04 0.00 0.03 23 1 0.10 0.05 0.10 0.01 0.00 0.04 0.08 0.02 0.12 24 1 0.07 -0.02 0.22 0.01 -0.01 0.03 0.07 -0.03 0.13 25 1 0.07 0.07 -0.24 0.00 -0.01 0.00 0.05 0.01 -0.15 26 6 0.08 0.22 0.01 -0.07 -0.10 0.06 0.07 0.01 -0.10 27 6 0.05 -0.02 -0.07 0.01 0.01 -0.02 -0.01 0.01 0.07 28 6 -0.06 0.07 0.08 -0.01 0.00 0.04 -0.02 0.01 -0.04 29 1 -0.14 0.19 0.04 -0.25 0.12 0.02 -0.24 -0.11 0.03 30 1 -0.15 -0.01 -0.03 0.18 -0.08 -0.05 0.23 0.09 0.07 31 1 -0.09 -0.07 0.01 -0.13 -0.13 0.02 0.03 -0.30 -0.10 32 1 0.03 -0.45 -0.06 0.16 0.23 0.07 -0.07 0.28 0.01 33 1 0.01 0.19 0.03 -0.18 -0.05 0.03 -0.27 0.25 -0.16 34 8 -0.07 -0.10 0.05 0.05 0.05 -0.04 -0.04 -0.03 0.04 35 1 -0.03 0.04 -0.03 0.04 0.03 -0.03 0.00 0.04 -0.05 36 1 0.02 -0.27 -0.04 -0.28 0.10 -0.07 0.06 0.06 0.06 37 1 -0.11 0.24 -0.02 -0.07 0.31 0.06 0.12 -0.06 0.06 38 1 0.04 -0.03 0.01 0.19 -0.01 0.03 0.02 -0.01 -0.02 39 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.04 0.03 0.00 -0.02 0.01 0.00 0.02 -0.02 0.00 41 1 -0.02 0.05 0.00 -0.02 -0.23 -0.04 0.01 -0.02 0.00 42 1 0.06 -0.04 0.02 0.04 0.02 0.05 -0.01 0.01 0.01 43 1 -0.03 -0.01 -0.01 0.00 -0.21 -0.02 0.01 -0.12 -0.01 44 1 -0.08 0.04 -0.01 -0.08 0.11 0.07 -0.04 0.08 0.05 58 59 60 A A A Frequencies -- 1121.1201 1136.7137 1161.3413 Red. masses -- 2.4313 2.1034 1.3775 Frc consts -- 1.8005 1.6013 1.0946 IR Inten -- 1.9827 4.9600 0.8752 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.01 0.04 -0.02 0.00 -0.01 -0.01 -0.07 2 6 0.00 -0.07 0.01 0.04 0.05 0.03 0.01 0.00 0.05 3 6 0.01 0.07 0.01 0.00 -0.06 -0.02 0.01 -0.02 -0.01 4 6 -0.02 -0.04 -0.01 -0.01 0.04 0.01 0.00 0.02 0.00 5 6 -0.02 0.02 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 6 6 0.01 0.10 0.02 -0.03 -0.06 -0.02 -0.02 -0.01 -0.01 7 6 -0.07 -0.08 -0.03 0.00 0.03 0.03 0.03 0.01 0.00 8 6 0.10 -0.10 -0.04 -0.04 -0.04 -0.04 -0.03 -0.08 0.03 9 6 0.00 0.19 0.00 -0.03 0.07 -0.02 0.04 -0.01 -0.01 10 6 -0.02 -0.10 0.05 -0.04 -0.03 0.01 -0.02 0.02 0.04 11 1 -0.09 -0.16 0.05 0.02 0.03 -0.02 -0.21 -0.08 -0.10 12 1 -0.09 -0.12 0.05 -0.02 -0.06 0.01 0.34 0.11 0.06 13 1 -0.13 0.47 0.02 -0.10 0.17 -0.02 0.00 0.26 0.00 14 6 -0.01 -0.07 0.01 0.14 -0.09 -0.03 -0.03 0.00 0.03 15 6 0.00 -0.02 -0.04 -0.02 -0.07 -0.02 -0.03 0.05 -0.02 16 6 -0.04 0.00 -0.03 -0.04 0.06 -0.01 -0.01 -0.03 0.00 17 6 0.02 0.05 0.02 0.06 0.00 0.01 -0.01 0.03 -0.04 18 1 -0.15 -0.03 -0.06 0.03 -0.03 0.02 -0.08 -0.05 0.01 19 1 0.20 0.04 -0.01 -0.06 -0.05 0.02 0.24 0.26 -0.05 20 1 0.00 -0.01 0.00 0.14 0.01 0.05 -0.09 0.00 -0.03 21 1 0.05 -0.07 -0.04 -0.29 0.07 0.02 0.30 -0.10 -0.04 22 6 0.01 0.04 0.02 0.00 0.04 0.01 0.02 -0.01 0.01 23 1 -0.05 -0.05 0.12 -0.04 -0.05 0.12 -0.02 0.01 -0.07 24 1 0.00 -0.02 -0.15 0.02 -0.03 -0.15 -0.04 0.03 0.02 25 1 -0.01 -0.07 0.05 -0.01 -0.08 0.03 -0.02 0.03 0.08 26 6 0.02 0.01 -0.01 -0.05 -0.08 0.04 0.00 0.00 0.02 27 6 0.01 0.00 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.01 28 6 -0.02 0.03 0.01 -0.04 0.05 0.06 0.01 0.00 -0.02 29 1 -0.03 0.01 0.02 -0.27 0.16 0.04 0.13 -0.06 -0.01 30 1 0.13 0.03 0.01 0.02 0.00 -0.01 -0.11 0.03 0.02 31 1 -0.01 -0.12 -0.03 -0.12 -0.10 0.02 0.05 0.12 0.02 32 1 -0.03 -0.05 -0.01 0.07 0.10 0.03 -0.02 -0.09 -0.01 33 1 -0.07 0.05 -0.02 -0.12 -0.06 0.02 0.05 -0.08 0.04 34 8 -0.01 -0.01 0.01 0.03 0.04 -0.03 0.01 0.00 0.00 35 1 0.01 0.03 -0.02 0.03 0.02 -0.02 0.04 0.08 -0.06 36 1 -0.03 -0.11 0.01 0.22 0.08 -0.04 -0.05 -0.11 0.04 37 1 0.11 -0.11 -0.04 -0.18 -0.23 -0.03 -0.10 0.16 0.05 38 1 0.07 0.08 0.03 -0.05 -0.06 0.00 -0.17 0.05 -0.01 39 8 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 40 1 0.02 -0.02 0.00 -0.05 0.04 0.00 -0.01 0.01 0.00 41 1 0.04 -0.46 -0.07 -0.08 0.51 0.08 -0.04 0.28 0.05 42 1 -0.15 0.13 0.01 0.19 -0.15 0.02 0.10 -0.07 0.04 43 1 0.02 -0.10 0.03 0.11 -0.08 0.02 0.25 -0.28 0.03 44 1 -0.17 0.22 0.05 -0.13 0.09 0.00 -0.16 0.13 0.03 61 62 63 A A A Frequencies -- 1167.8179 1178.3734 1186.8883 Red. masses -- 2.0920 1.8056 1.7629 Frc consts -- 1.6810 1.4772 1.4632 IR Inten -- 17.4009 4.9289 35.7739 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.02 0.04 0.00 0.03 0.02 2 6 -0.02 0.01 -0.01 0.01 0.03 -0.03 0.07 -0.05 0.00 3 6 -0.02 0.03 0.00 0.01 -0.01 0.01 0.05 -0.03 0.01 4 6 0.02 -0.02 0.00 0.01 0.02 0.00 -0.09 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.01 6 6 0.02 0.01 0.01 -0.03 0.00 0.00 -0.04 0.03 0.00 7 6 0.02 0.00 -0.01 0.01 0.00 0.00 -0.13 -0.05 -0.07 8 6 0.01 -0.01 0.00 0.00 -0.09 0.00 0.06 0.02 0.05 9 6 -0.11 -0.05 -0.03 0.09 0.07 0.05 -0.03 -0.01 -0.02 10 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.13 0.08 0.03 0.05 0.04 0.01 0.18 0.14 0.01 12 1 -0.03 0.05 -0.02 -0.30 -0.25 -0.01 -0.10 -0.03 -0.01 13 1 -0.35 -0.03 -0.02 0.02 0.02 0.05 0.07 -0.16 -0.03 14 6 0.15 -0.02 0.05 -0.08 -0.04 -0.05 0.01 0.01 0.03 15 6 0.04 0.09 0.02 0.11 0.07 0.00 -0.03 0.02 -0.02 16 6 0.02 -0.03 -0.03 0.01 -0.04 0.02 0.00 -0.01 0.02 17 6 -0.04 0.02 0.01 -0.02 0.05 -0.04 -0.02 -0.01 -0.02 18 1 -0.05 0.04 -0.05 0.14 0.15 -0.02 -0.02 -0.03 0.02 19 1 0.14 0.06 -0.02 0.05 0.11 -0.04 0.03 0.05 -0.01 20 1 -0.14 0.04 0.01 -0.25 0.05 -0.03 -0.02 -0.02 -0.03 21 1 0.25 -0.13 -0.05 0.06 0.06 0.01 0.16 -0.02 0.00 22 6 -0.04 -0.02 -0.01 -0.05 -0.03 0.00 0.01 -0.01 0.00 23 1 0.07 0.05 -0.01 0.11 0.06 0.02 -0.02 0.00 -0.05 24 1 0.04 -0.01 0.17 0.06 -0.02 0.21 -0.02 0.02 0.01 25 1 0.02 0.06 -0.14 0.04 0.08 -0.19 -0.02 0.01 0.07 26 6 -0.11 -0.10 0.07 -0.04 -0.01 0.02 0.00 0.00 0.02 27 6 -0.01 -0.01 -0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 28 6 -0.01 0.03 0.02 -0.02 0.01 0.03 0.00 0.00 -0.01 29 1 -0.10 0.06 0.02 0.05 0.05 0.01 0.06 -0.03 -0.01 30 1 -0.28 0.07 0.05 0.14 -0.05 -0.04 -0.09 0.03 0.02 31 1 0.01 0.23 0.07 -0.04 -0.05 0.01 0.03 0.10 0.02 32 1 0.06 0.10 0.03 0.07 0.02 0.01 -0.02 -0.06 -0.01 33 1 -0.11 -0.26 0.09 -0.24 -0.01 0.01 0.02 -0.06 0.03 34 8 0.05 0.05 -0.05 0.01 0.01 -0.02 0.01 0.00 0.00 35 1 0.06 0.06 -0.05 0.00 0.00 0.00 0.05 0.08 -0.06 36 1 0.14 -0.28 0.08 -0.34 -0.23 -0.04 0.10 -0.01 0.03 37 1 0.11 0.09 -0.01 -0.01 -0.14 0.00 0.42 0.02 0.02 38 1 -0.01 0.02 -0.01 -0.10 0.03 -0.01 0.25 -0.09 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 40 1 0.01 -0.01 0.00 0.04 -0.03 0.00 -0.20 0.12 -0.01 41 1 0.07 -0.32 -0.04 -0.03 0.27 0.04 -0.14 0.34 0.04 42 1 -0.19 0.10 -0.02 0.16 -0.07 -0.01 0.41 -0.18 0.01 43 1 -0.04 0.03 0.00 -0.18 0.19 -0.03 -0.18 0.14 -0.03 44 1 0.03 0.01 0.01 0.16 -0.15 -0.02 -0.18 0.10 -0.05 64 65 66 A A A Frequencies -- 1203.0969 1213.4076 1222.6435 Red. masses -- 1.4438 1.4673 1.7915 Frc consts -- 1.2313 1.2729 1.5778 IR Inten -- 10.2151 133.6450 31.4028 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.01 0.02 -0.05 0.00 2 6 -0.02 0.03 0.01 0.07 0.00 0.02 -0.09 0.11 -0.02 3 6 -0.02 0.01 0.00 -0.05 -0.03 -0.01 -0.02 0.01 0.00 4 6 0.03 0.00 0.00 -0.03 -0.04 -0.01 0.03 -0.02 0.00 5 6 -0.02 -0.02 -0.01 0.05 0.08 0.02 0.03 0.04 0.01 6 6 0.02 -0.02 0.00 -0.06 -0.01 -0.01 -0.01 -0.07 -0.01 7 6 0.02 0.03 -0.01 0.05 -0.03 0.01 0.00 0.03 0.00 8 6 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.05 -0.01 0.04 9 6 -0.03 0.04 -0.02 0.00 -0.01 0.01 0.04 0.05 -0.07 10 6 -0.02 -0.03 0.00 -0.02 0.01 -0.02 -0.01 -0.01 0.05 11 1 0.09 0.06 0.00 0.05 0.06 -0.01 -0.01 0.01 -0.04 12 1 -0.03 -0.02 0.00 0.05 0.07 -0.01 -0.22 -0.32 0.03 13 1 0.39 -0.05 -0.03 0.16 -0.03 0.01 -0.08 -0.04 -0.06 14 6 -0.04 -0.03 0.01 -0.03 0.00 -0.02 0.04 -0.01 0.03 15 6 -0.01 -0.01 -0.08 0.04 0.00 -0.01 -0.10 -0.01 -0.02 16 6 0.02 0.01 0.07 0.00 -0.01 0.01 -0.01 0.02 0.00 17 6 0.00 -0.01 -0.05 0.01 0.01 0.00 0.01 -0.02 -0.03 18 1 0.19 0.07 0.05 0.04 0.03 0.00 -0.02 -0.10 0.05 19 1 -0.19 0.01 -0.02 -0.06 -0.03 0.00 0.10 0.17 -0.02 20 1 -0.08 -0.01 -0.06 -0.02 0.00 -0.01 0.05 -0.01 -0.01 21 1 -0.04 0.17 0.07 -0.13 0.08 0.02 0.17 -0.08 -0.01 22 6 0.01 -0.01 0.02 -0.02 -0.01 0.00 0.04 0.01 0.01 23 1 -0.01 0.00 -0.02 0.03 0.02 0.02 -0.08 -0.04 -0.06 24 1 -0.03 0.01 0.02 0.02 -0.01 0.05 -0.06 0.03 -0.10 25 1 -0.02 0.01 0.09 0.01 0.02 -0.05 -0.04 -0.03 0.17 26 6 -0.02 0.02 0.06 -0.01 0.00 0.01 0.02 0.01 -0.02 27 6 0.01 0.00 -0.05 0.00 0.00 -0.02 0.00 0.01 0.02 28 6 0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 29 1 0.26 -0.02 -0.01 0.08 0.00 -0.01 -0.10 -0.02 0.01 30 1 -0.13 0.01 0.00 0.00 -0.01 -0.01 -0.04 0.03 0.02 31 1 -0.02 0.14 0.04 -0.02 0.02 0.01 0.02 -0.02 -0.02 32 1 0.00 -0.30 -0.03 0.02 -0.04 0.00 -0.04 -0.01 0.00 33 1 -0.24 -0.06 0.07 -0.08 0.01 0.01 0.03 -0.01 -0.01 34 8 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 35 1 0.13 0.25 -0.19 0.00 0.00 0.00 0.08 0.15 -0.12 36 1 0.23 0.04 0.01 0.03 0.04 -0.02 -0.09 -0.09 0.03 37 1 0.17 -0.23 0.00 -0.10 -0.06 0.00 0.04 0.02 0.03 38 1 0.14 -0.06 0.00 -0.37 0.11 -0.03 -0.01 -0.07 -0.02 39 8 -0.02 0.00 0.00 0.07 -0.01 0.01 0.03 0.00 0.00 40 1 0.17 -0.11 0.01 -0.62 0.40 -0.02 -0.32 0.21 -0.01 41 1 0.05 -0.12 -0.01 0.00 -0.28 -0.05 0.07 -0.30 -0.04 42 1 -0.18 0.08 -0.01 -0.18 0.02 -0.02 0.20 -0.07 0.01 43 1 0.10 -0.07 0.03 0.05 -0.01 0.01 -0.11 0.04 -0.04 44 1 -0.08 0.07 0.00 -0.19 0.09 -0.05 0.39 -0.24 0.07 67 68 69 A A A Frequencies -- 1230.3469 1235.1443 1251.8557 Red. masses -- 1.7806 1.2124 1.7246 Frc consts -- 1.5880 1.0898 1.5924 IR Inten -- 26.1490 31.4027 24.6524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 0.03 -0.01 0.01 0.03 -0.02 0.02 2 6 0.13 -0.09 -0.02 0.01 0.03 0.02 0.00 0.04 0.02 3 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 4 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 6 6 0.00 0.05 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 7 6 0.08 -0.03 0.01 0.01 0.01 -0.01 -0.02 0.01 0.02 8 6 -0.07 0.00 0.03 -0.03 -0.02 0.03 0.05 0.00 -0.04 9 6 0.03 0.02 -0.05 0.00 0.02 -0.01 0.03 -0.02 0.04 10 6 0.01 0.02 0.02 -0.03 -0.01 -0.01 -0.04 -0.01 -0.04 11 1 0.08 0.09 -0.03 0.13 0.12 -0.01 0.19 0.15 0.02 12 1 -0.22 -0.21 0.01 -0.07 -0.05 -0.01 -0.02 0.06 -0.04 13 1 -0.07 -0.17 -0.05 0.21 -0.03 -0.02 -0.07 0.12 0.04 14 6 0.04 -0.01 0.02 0.01 -0.03 -0.03 0.01 -0.02 -0.04 15 6 -0.09 0.01 -0.01 -0.03 0.01 0.01 -0.08 0.15 0.02 16 6 0.00 0.01 0.01 0.02 0.01 0.00 0.01 -0.04 0.02 17 6 0.02 -0.02 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 0.00 18 1 0.05 -0.04 0.05 0.12 0.07 0.01 0.17 0.13 -0.02 19 1 0.03 0.11 -0.01 0.07 0.14 -0.03 -0.19 -0.14 0.01 20 1 0.04 -0.01 -0.01 -0.21 0.11 0.04 0.18 -0.15 -0.08 21 1 0.11 -0.04 0.00 0.25 -0.10 -0.02 0.05 0.03 0.01 22 6 0.04 0.00 0.00 -0.01 -0.01 0.00 0.04 -0.06 -0.01 23 1 -0.06 -0.02 -0.08 0.01 0.01 -0.01 0.00 0.05 -0.26 24 1 -0.06 0.03 -0.06 -0.01 0.00 0.02 -0.12 0.07 0.11 25 1 -0.03 -0.01 0.15 0.01 0.02 -0.03 -0.03 0.13 0.15 26 6 0.02 0.00 -0.02 0.01 -0.02 0.01 0.01 0.00 -0.05 27 6 0.00 0.01 0.02 0.01 0.03 0.02 0.01 -0.02 0.04 28 6 0.01 0.00 -0.01 -0.02 0.00 0.02 -0.01 -0.01 0.01 29 1 -0.13 -0.01 0.01 -0.02 0.04 0.00 -0.27 0.04 0.02 30 1 -0.04 0.02 0.02 0.14 -0.05 -0.03 0.19 -0.04 -0.01 31 1 0.02 -0.03 -0.01 -0.06 -0.19 -0.03 0.05 -0.08 -0.02 32 1 -0.03 0.02 0.00 0.00 0.05 0.01 0.01 0.19 0.02 33 1 0.02 -0.01 -0.02 0.46 -0.03 0.03 -0.02 -0.01 -0.05 34 8 0.00 -0.02 0.02 -0.02 0.02 -0.02 0.00 -0.02 0.03 35 1 0.08 0.15 -0.12 -0.22 -0.39 0.31 0.11 0.20 -0.16 36 1 -0.08 -0.06 0.02 0.15 0.12 -0.04 -0.15 -0.07 -0.04 37 1 -0.10 0.02 0.03 0.19 -0.04 0.01 -0.20 -0.05 -0.02 38 1 -0.30 0.18 -0.01 0.07 -0.04 0.00 0.24 -0.11 0.02 39 8 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 40 1 0.16 -0.09 0.01 0.03 -0.02 0.00 0.03 -0.03 0.00 41 1 -0.05 0.19 0.02 0.02 -0.06 -0.01 0.01 -0.07 -0.01 42 1 -0.43 0.16 -0.05 -0.13 0.04 -0.01 -0.07 0.01 0.00 43 1 -0.36 0.24 -0.06 0.07 -0.02 0.02 0.23 -0.07 0.06 44 1 -0.14 0.07 -0.05 -0.14 0.07 -0.02 -0.26 0.11 -0.06 70 71 72 A A A Frequencies -- 1260.6163 1273.7866 1285.7436 Red. masses -- 1.2093 1.4749 1.4058 Frc consts -- 1.1323 1.4100 1.3693 IR Inten -- 2.5069 2.7775 6.1644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.05 -0.03 0.04 0.01 0.00 0.00 2 6 0.00 -0.02 -0.01 0.02 0.06 0.02 -0.02 -0.01 0.00 3 6 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 7 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.02 0.01 -0.01 8 6 0.00 0.01 -0.01 -0.01 -0.02 0.03 -0.04 0.02 0.04 9 6 -0.01 0.00 -0.01 0.06 -0.03 -0.03 -0.02 0.01 -0.02 10 6 0.01 0.00 0.01 -0.05 0.01 -0.03 0.00 -0.01 0.00 11 1 -0.07 -0.06 0.00 0.27 0.27 -0.03 0.01 0.01 -0.01 12 1 0.04 0.00 0.01 -0.18 -0.12 -0.04 -0.01 0.00 0.00 13 1 -0.07 0.00 -0.01 0.03 -0.05 -0.03 0.28 -0.16 -0.03 14 6 0.01 -0.01 0.00 -0.01 0.03 0.00 0.01 0.01 -0.03 15 6 0.00 0.03 -0.01 0.07 -0.08 0.02 0.03 0.08 0.03 16 6 0.00 -0.01 0.01 -0.03 0.02 -0.03 -0.06 -0.01 -0.04 17 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.03 18 1 0.01 0.00 0.00 -0.21 -0.15 0.01 -0.28 -0.24 0.03 19 1 -0.05 -0.04 0.00 0.25 0.14 0.00 0.23 0.09 0.01 20 1 0.05 -0.04 -0.02 0.11 0.00 0.04 0.45 -0.20 -0.05 21 1 -0.02 0.03 0.01 -0.07 -0.05 -0.02 -0.06 -0.04 -0.04 22 6 -0.01 -0.02 0.00 -0.02 0.03 0.00 0.00 -0.03 0.00 23 1 0.03 0.02 -0.03 0.01 -0.01 0.12 0.03 0.04 -0.09 24 1 -0.01 0.01 0.07 0.07 -0.04 -0.06 -0.02 0.01 0.05 25 1 0.00 0.04 -0.01 0.02 -0.07 -0.10 0.01 0.07 -0.02 26 6 -0.03 0.00 0.04 -0.01 0.01 0.02 -0.01 -0.02 -0.02 27 6 0.03 0.02 0.06 -0.01 -0.02 0.01 0.03 0.02 -0.01 28 6 -0.05 0.01 -0.06 0.02 0.00 -0.05 -0.07 0.00 0.04 29 1 -0.27 -0.11 0.01 -0.11 -0.07 -0.01 0.28 0.04 -0.01 30 1 0.56 0.04 0.02 0.03 0.07 0.03 0.29 -0.10 -0.06 31 1 0.24 0.21 0.00 0.13 0.26 0.03 -0.10 -0.25 -0.03 32 1 -0.28 -0.51 -0.10 -0.09 -0.15 -0.03 0.05 0.03 0.00 33 1 0.04 -0.16 0.08 -0.11 0.00 0.01 -0.21 0.01 -0.03 34 8 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 -0.03 -0.04 0.05 0.00 0.01 0.00 0.01 0.01 -0.01 36 1 0.09 0.13 -0.02 -0.25 0.05 -0.01 0.14 -0.16 -0.01 37 1 -0.01 -0.03 -0.01 -0.18 0.26 0.06 0.16 0.11 0.03 38 1 -0.07 0.03 0.00 0.26 -0.12 0.02 -0.09 0.03 -0.02 39 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.00 40 1 -0.03 0.02 0.00 0.09 -0.07 0.00 -0.01 0.02 0.00 41 1 0.00 0.02 0.00 0.01 -0.05 -0.01 0.01 -0.01 0.00 42 1 0.04 -0.01 0.00 -0.14 0.04 -0.01 0.00 0.02 0.00 43 1 -0.06 0.01 -0.02 0.13 0.00 0.04 0.04 -0.02 0.01 44 1 0.10 -0.04 0.02 -0.28 0.11 -0.07 -0.02 0.02 0.00 73 74 75 A A A Frequencies -- 1297.4470 1303.6703 1308.7702 Red. masses -- 1.5023 1.6114 1.5111 Frc consts -- 1.4900 1.6136 1.5250 IR Inten -- 4.7876 31.5893 3.7628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.01 2 6 0.06 0.02 0.00 0.08 0.01 0.01 -0.04 0.00 0.01 3 6 -0.02 -0.04 -0.01 -0.02 -0.06 -0.01 0.00 0.03 0.00 4 6 -0.02 0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 5 6 -0.05 0.06 0.00 -0.06 0.06 0.00 0.04 -0.04 0.00 6 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.02 0.03 0.02 0.05 0.07 0.00 -0.01 -0.03 -0.03 8 6 0.02 -0.02 -0.02 -0.07 -0.03 -0.01 -0.02 -0.02 -0.01 9 6 0.02 -0.03 -0.02 -0.01 0.03 0.05 0.01 0.00 0.04 10 6 0.00 0.02 0.01 0.03 0.02 0.01 0.00 0.00 -0.05 11 1 -0.07 -0.02 -0.03 -0.29 -0.22 -0.01 0.05 0.02 0.03 12 1 0.03 -0.01 0.01 0.15 0.08 0.02 -0.07 0.06 -0.05 13 1 -0.30 0.06 0.00 0.08 -0.02 0.05 -0.09 -0.09 0.04 14 6 0.03 0.05 0.05 -0.01 0.00 -0.05 0.02 0.06 -0.03 15 6 -0.02 0.00 -0.01 0.00 -0.02 0.06 -0.04 -0.06 0.09 16 6 0.00 0.00 0.01 0.00 0.02 -0.03 0.05 0.01 -0.03 17 6 -0.01 0.00 0.00 -0.03 -0.02 0.02 -0.04 -0.02 0.03 18 1 0.07 0.07 -0.02 0.03 0.05 -0.03 0.23 0.22 -0.04 19 1 -0.03 -0.02 0.00 0.20 0.11 0.00 0.09 0.00 0.01 20 1 0.01 -0.01 -0.01 0.05 0.04 0.05 -0.21 0.15 0.09 21 1 0.02 0.00 0.00 0.01 -0.08 -0.03 -0.05 -0.06 -0.01 22 6 0.01 0.01 0.00 0.00 0.01 -0.01 0.02 0.02 -0.02 23 1 -0.02 -0.02 0.01 -0.01 0.00 -0.01 -0.05 -0.04 0.00 24 1 0.00 0.01 -0.02 0.01 -0.01 -0.04 0.00 0.01 -0.08 25 1 -0.01 -0.02 0.04 0.01 -0.03 -0.03 -0.01 -0.07 0.03 26 6 0.01 -0.02 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.01 27 6 0.04 0.10 -0.01 -0.01 -0.04 0.00 0.02 0.06 0.01 28 6 -0.04 -0.04 0.00 0.01 0.01 0.02 0.02 -0.03 0.00 29 1 0.39 -0.04 -0.04 -0.23 0.06 0.02 -0.15 0.04 -0.01 30 1 0.02 -0.06 -0.02 0.16 -0.02 -0.02 0.05 -0.04 -0.01 31 1 -0.20 -0.46 -0.09 0.08 0.18 0.04 -0.08 -0.21 -0.05 32 1 -0.07 -0.35 -0.05 0.02 0.11 0.01 -0.10 -0.27 -0.04 33 1 -0.21 -0.05 0.01 -0.11 0.12 -0.04 -0.32 0.06 -0.04 34 8 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.01 0.00 35 1 -0.05 -0.09 0.08 0.07 0.13 -0.10 0.07 0.12 -0.10 36 1 -0.04 -0.10 0.06 0.08 -0.10 -0.04 -0.07 -0.11 -0.01 37 1 -0.19 0.06 0.00 0.45 -0.07 -0.05 0.40 0.15 -0.04 38 1 0.33 -0.14 0.03 0.37 -0.16 0.01 -0.25 0.10 -0.02 39 8 0.03 -0.04 0.00 0.03 -0.03 0.00 -0.02 0.02 0.00 40 1 0.03 -0.04 0.00 -0.02 -0.01 0.00 -0.02 0.03 0.00 41 1 -0.02 -0.02 -0.01 -0.03 -0.02 -0.01 0.01 0.03 0.01 42 1 -0.16 0.01 -0.02 -0.29 0.05 -0.04 0.12 -0.01 0.02 43 1 -0.11 0.05 -0.03 -0.11 0.02 -0.04 0.28 -0.10 0.07 44 1 0.04 -0.04 -0.01 0.09 -0.07 0.01 -0.15 0.06 -0.04 76 77 78 A A A Frequencies -- 1329.7879 1333.2420 1337.7407 Red. masses -- 1.4679 1.5068 1.9833 Frc consts -- 1.5294 1.5781 2.0911 IR Inten -- 6.6462 10.7932 15.0656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.03 -0.03 -0.02 -0.01 0.04 0.00 2 6 -0.02 -0.05 0.00 0.03 0.05 0.00 -0.03 -0.04 -0.02 3 6 0.03 -0.02 0.00 -0.02 0.03 0.00 -0.02 -0.04 -0.01 4 6 -0.02 0.04 0.00 0.01 -0.05 -0.01 -0.01 0.08 0.01 5 6 -0.03 0.00 -0.01 0.06 -0.05 0.00 -0.11 0.13 0.01 6 6 0.04 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.04 0.01 7 6 0.00 0.06 0.01 -0.05 0.00 -0.02 0.13 -0.06 0.01 8 6 -0.01 0.03 0.02 -0.01 -0.02 -0.02 -0.04 -0.02 0.01 9 6 -0.01 0.04 0.05 0.00 -0.01 0.01 -0.04 0.01 -0.03 10 6 0.05 0.01 -0.05 -0.02 0.00 0.04 -0.03 -0.04 0.02 11 1 -0.11 -0.15 0.06 -0.04 0.01 -0.04 0.20 0.15 0.00 12 1 -0.13 0.01 -0.05 0.17 0.04 0.05 0.04 0.01 0.03 13 1 0.03 -0.29 0.04 0.11 0.23 0.01 0.38 0.04 -0.05 14 6 0.00 -0.01 -0.01 -0.03 -0.06 0.01 -0.01 -0.03 -0.03 15 6 0.03 0.01 -0.02 0.03 0.05 -0.02 0.01 0.02 0.04 16 6 -0.03 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.02 17 6 0.04 0.02 -0.04 -0.01 -0.01 0.04 -0.01 -0.01 0.02 18 1 -0.23 -0.22 0.05 0.01 0.06 -0.03 0.01 0.02 0.00 19 1 -0.04 0.05 -0.02 0.08 -0.04 0.03 0.13 0.04 0.01 20 1 0.01 -0.05 -0.04 0.19 -0.08 -0.01 0.05 0.00 0.03 21 1 0.14 -0.04 -0.01 -0.24 0.11 0.01 -0.10 0.01 -0.01 22 6 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 23 1 0.02 0.01 0.03 0.05 0.04 -0.04 0.02 0.02 -0.05 24 1 0.03 -0.01 0.04 -0.02 0.00 0.05 -0.02 0.00 -0.02 25 1 0.00 0.00 -0.01 0.01 0.08 -0.03 0.02 0.04 -0.04 26 6 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.02 27 6 0.00 0.06 0.03 0.00 0.06 0.03 0.01 0.03 0.02 28 6 0.08 -0.02 -0.01 0.08 -0.02 -0.02 0.05 -0.01 0.00 29 1 -0.32 0.02 0.01 -0.23 -0.02 0.01 -0.21 0.02 0.01 30 1 -0.28 0.03 0.03 -0.38 0.05 0.04 -0.16 0.01 0.01 31 1 -0.06 -0.23 -0.06 -0.07 -0.25 -0.06 -0.04 -0.15 -0.03 32 1 -0.10 -0.14 -0.02 -0.08 -0.11 -0.02 -0.05 -0.07 -0.01 33 1 0.01 -0.24 0.04 0.04 -0.26 0.04 -0.07 -0.11 0.00 34 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 -0.03 -0.04 0.04 -0.01 -0.02 0.01 0.03 0.06 -0.05 36 1 -0.26 -0.11 0.00 -0.11 0.28 -0.02 0.06 0.17 -0.04 37 1 -0.03 -0.39 0.01 0.26 0.19 -0.03 -0.11 0.24 0.03 38 1 0.03 -0.02 0.00 0.08 -0.06 0.00 -0.14 0.12 0.00 39 8 0.01 -0.01 0.00 -0.02 0.03 0.00 0.02 -0.07 -0.01 40 1 -0.08 0.05 0.00 -0.05 0.05 0.00 0.28 -0.22 0.00 41 1 -0.01 -0.05 -0.01 -0.01 0.10 0.01 0.03 -0.21 -0.03 42 1 -0.04 0.00 0.00 -0.16 0.09 -0.01 0.39 -0.22 0.02 43 1 0.24 -0.10 0.07 -0.25 0.09 -0.08 -0.05 0.01 0.00 44 1 -0.14 0.04 -0.05 0.11 -0.04 0.04 0.11 0.00 0.05 79 80 81 A A A Frequencies -- 1349.2531 1360.4804 1369.6779 Red. masses -- 1.4603 2.4756 1.4127 Frc consts -- 1.5663 2.6997 1.5614 IR Inten -- 4.4791 8.1462 14.0792 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.02 0.05 0.01 -0.01 0.00 0.00 2 6 0.01 0.01 -0.01 -0.07 -0.14 -0.04 0.01 0.01 0.00 3 6 0.01 0.01 0.00 0.13 -0.05 0.01 -0.01 0.01 0.00 4 6 0.00 -0.02 0.00 -0.04 0.10 0.01 0.00 -0.01 0.00 5 6 0.03 -0.03 0.00 -0.08 -0.08 -0.02 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.11 -0.06 0.01 -0.01 0.00 0.00 7 6 -0.05 0.01 0.01 -0.02 0.17 0.03 -0.01 -0.01 0.00 8 6 0.08 0.03 0.03 -0.02 -0.01 -0.02 0.03 0.02 0.01 9 6 -0.04 -0.02 -0.01 0.04 -0.07 -0.02 0.00 0.02 0.00 10 6 -0.05 -0.03 0.03 -0.02 -0.02 0.03 0.02 0.01 -0.01 11 1 0.10 0.10 -0.01 0.32 0.26 0.01 -0.07 -0.08 0.02 12 1 0.26 0.12 0.05 -0.10 -0.13 0.02 -0.06 -0.02 -0.02 13 1 0.35 0.10 -0.02 -0.07 0.52 0.00 -0.10 -0.13 0.00 14 6 -0.01 0.04 -0.05 0.00 -0.02 0.01 0.01 -0.06 0.01 15 6 0.00 -0.02 0.10 0.00 0.01 0.02 0.01 -0.02 0.09 16 6 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.03 17 6 0.00 0.02 -0.04 -0.04 -0.02 0.01 -0.03 -0.01 -0.01 18 1 -0.12 -0.11 0.03 0.11 0.11 -0.03 0.00 -0.01 0.01 19 1 -0.02 0.06 -0.04 0.15 0.11 0.00 0.17 0.14 -0.02 20 1 -0.26 0.10 0.02 0.02 0.02 0.03 -0.12 0.09 0.07 21 1 0.26 -0.14 -0.03 -0.10 0.02 0.00 0.03 -0.05 -0.02 22 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 23 1 -0.03 0.00 -0.03 -0.01 0.01 -0.04 0.00 0.02 -0.04 24 1 -0.01 -0.01 -0.08 -0.03 0.00 -0.04 0.03 -0.02 -0.03 25 1 0.02 -0.02 -0.06 0.02 0.02 -0.03 0.02 -0.01 -0.06 26 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.06 0.08 -0.05 27 6 0.01 0.02 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 28 6 0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.05 0.02 -0.01 29 1 -0.20 0.06 0.01 0.11 -0.03 -0.01 0.30 -0.08 -0.02 30 1 0.03 -0.04 -0.01 -0.02 0.02 0.01 0.08 0.02 -0.01 31 1 -0.03 -0.07 -0.02 0.00 0.03 0.01 -0.01 -0.15 -0.02 32 1 -0.04 -0.11 -0.02 0.01 -0.01 0.00 0.02 0.18 0.01 33 1 -0.23 0.12 -0.05 -0.04 0.07 -0.02 0.01 -0.48 0.06 34 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 35 1 0.04 0.07 -0.06 0.01 0.01 -0.01 0.12 0.22 -0.17 36 1 0.14 -0.06 -0.04 -0.04 0.22 -0.02 0.02 0.54 -0.04 37 1 -0.39 -0.21 0.06 0.09 -0.02 -0.03 -0.13 -0.16 0.02 38 1 0.06 -0.04 0.01 -0.08 0.02 -0.01 0.03 -0.01 0.00 39 8 -0.01 0.02 0.00 0.03 0.01 0.00 0.00 0.00 0.00 40 1 -0.07 0.05 0.00 -0.35 0.22 -0.01 0.00 0.00 0.00 41 1 -0.01 0.06 0.01 -0.03 -0.02 -0.01 0.00 0.02 0.00 42 1 -0.10 0.06 -0.01 -0.20 0.08 -0.02 -0.01 0.01 0.00 43 1 -0.25 0.09 -0.07 -0.02 0.02 0.02 0.07 -0.03 0.02 44 1 0.17 -0.04 0.07 0.01 0.04 0.03 -0.02 -0.01 -0.02 82 83 84 A A A Frequencies -- 1376.7924 1387.2958 1389.8642 Red. masses -- 1.3937 1.4914 1.3316 Frc consts -- 1.5565 1.6911 1.5155 IR Inten -- 12.1733 2.7629 2.9808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 -0.01 0.00 2 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 0.00 -0.01 0.04 0.01 0.01 -0.01 0.00 8 6 0.02 0.07 0.02 0.04 -0.10 0.00 -0.03 0.00 -0.02 9 6 0.01 -0.01 0.00 -0.05 0.07 -0.04 0.00 0.00 0.01 10 6 0.03 0.03 -0.01 0.06 0.02 0.00 0.00 0.01 0.00 11 1 -0.09 -0.08 0.02 -0.15 -0.14 -0.03 -0.03 -0.02 0.00 12 1 -0.09 -0.08 -0.01 -0.24 -0.10 -0.03 0.00 0.00 0.00 13 1 -0.15 0.02 0.01 0.18 -0.30 -0.06 -0.03 0.05 0.02 14 6 -0.02 -0.05 0.02 0.00 -0.05 0.00 0.02 -0.05 0.01 15 6 -0.02 0.07 0.02 -0.02 0.04 0.03 0.04 0.00 0.06 16 6 0.04 -0.02 -0.02 0.04 -0.04 -0.01 -0.11 0.04 0.02 17 6 -0.05 -0.04 -0.01 0.01 0.05 0.02 0.04 0.00 -0.02 18 1 -0.03 -0.04 0.02 -0.08 0.00 0.00 0.17 0.07 0.01 19 1 0.36 0.26 -0.03 -0.11 -0.20 0.01 -0.31 -0.16 0.01 20 1 0.04 -0.01 -0.01 -0.19 0.07 0.03 0.23 -0.08 0.04 21 1 -0.20 0.03 0.00 -0.06 0.06 0.00 0.59 -0.17 -0.04 22 6 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 0.02 23 1 0.00 0.04 -0.11 0.01 0.02 -0.05 0.02 0.07 -0.10 24 1 -0.04 0.00 -0.02 -0.03 0.01 -0.01 0.02 -0.06 -0.14 25 1 0.02 0.05 -0.03 0.01 0.05 -0.01 0.06 0.01 -0.16 26 6 0.03 -0.08 0.02 0.00 -0.04 0.00 0.01 -0.03 0.00 27 6 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 28 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 29 1 0.00 -0.02 0.00 -0.02 -0.01 0.00 0.11 -0.04 -0.02 30 1 -0.14 0.03 0.02 -0.05 0.01 0.00 -0.08 0.05 0.03 31 1 -0.01 0.09 0.02 -0.01 0.03 0.01 -0.01 0.05 0.02 32 1 -0.02 -0.16 -0.02 -0.01 -0.07 -0.01 -0.02 -0.07 -0.02 33 1 -0.11 0.53 -0.10 -0.02 0.26 -0.05 -0.17 0.21 -0.05 34 8 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 35 1 -0.04 -0.08 0.06 0.01 0.02 -0.01 -0.01 -0.02 0.01 36 1 0.07 0.29 -0.01 0.10 0.23 -0.03 -0.18 0.36 -0.03 37 1 -0.08 -0.39 0.01 -0.21 0.55 0.05 0.15 0.03 -0.03 38 1 -0.01 0.01 0.00 0.11 -0.05 0.01 -0.05 0.02 -0.01 39 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.07 -0.05 0.00 -0.12 0.08 0.00 0.02 -0.01 0.00 41 1 0.01 -0.03 0.00 -0.02 0.09 0.01 0.01 -0.02 0.00 42 1 0.07 -0.03 0.01 -0.14 0.06 -0.01 0.05 -0.02 0.00 43 1 0.04 -0.01 0.01 0.14 -0.07 0.04 -0.03 0.02 -0.01 44 1 -0.08 0.01 -0.03 -0.01 -0.03 -0.03 -0.04 0.02 -0.01 85 86 87 A A A Frequencies -- 1390.1148 1397.5458 1406.9264 Red. masses -- 1.5679 1.4580 1.4749 Frc consts -- 1.7852 1.6778 1.7201 IR Inten -- 14.3217 0.1324 4.7978 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.08 0.02 -0.07 0.01 0.00 0.04 -0.05 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.01 -0.03 0.00 0.00 3 6 0.00 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.06 0.01 0.00 -0.03 -0.01 0.01 0.02 0.00 5 6 0.00 0.01 0.00 0.02 0.02 0.01 0.00 -0.01 0.00 6 6 0.05 -0.03 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 7 6 -0.01 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.01 8 6 -0.04 -0.01 0.00 -0.05 0.03 -0.01 0.07 0.00 -0.01 9 6 0.03 -0.02 0.01 0.00 -0.10 -0.03 -0.04 -0.04 -0.03 10 6 -0.02 0.05 0.00 0.06 0.05 0.03 0.07 0.08 0.01 11 1 -0.23 -0.10 -0.06 0.04 0.05 -0.02 -0.29 -0.18 -0.07 12 1 0.11 0.01 0.01 -0.36 -0.33 -0.01 -0.26 -0.22 -0.02 13 1 -0.11 0.04 0.02 0.06 0.54 -0.02 0.12 0.14 -0.03 14 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.06 0.03 -0.01 15 6 -0.02 0.01 0.03 0.00 0.00 0.03 0.03 -0.02 -0.01 16 6 0.04 -0.04 -0.01 0.02 -0.03 0.00 -0.04 0.04 0.01 17 6 0.05 0.06 0.00 0.06 0.05 0.00 -0.05 -0.05 0.00 18 1 -0.29 -0.17 -0.01 -0.29 -0.18 -0.02 0.32 0.22 0.00 19 1 -0.17 -0.14 0.01 -0.22 -0.13 0.01 0.11 0.09 0.00 20 1 -0.27 0.08 0.01 -0.18 0.04 0.00 0.21 -0.06 -0.01 21 1 -0.08 0.04 0.00 0.02 -0.01 -0.01 0.10 -0.04 0.00 22 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 23 1 0.00 -0.02 0.01 0.00 0.01 -0.02 0.00 0.03 -0.03 24 1 -0.01 0.02 0.04 -0.04 0.01 -0.05 -0.01 -0.03 -0.09 25 1 -0.02 0.00 0.04 0.02 0.04 -0.04 0.04 0.02 -0.09 26 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.00 27 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 28 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.02 29 1 0.05 -0.01 0.00 -0.05 0.02 0.00 -0.17 0.04 0.02 30 1 0.04 -0.01 -0.01 0.02 -0.02 -0.01 0.00 -0.03 -0.01 31 1 0.00 -0.02 0.00 -0.01 -0.05 -0.01 0.00 -0.03 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 33 1 -0.02 0.03 -0.01 -0.05 -0.07 0.00 -0.02 -0.18 0.04 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 35 1 0.02 0.04 -0.03 0.02 0.03 -0.02 -0.01 -0.01 0.01 36 1 0.01 0.08 -0.01 0.20 0.00 -0.01 0.37 -0.20 0.02 37 1 0.15 0.00 -0.02 0.18 -0.09 -0.04 -0.22 0.07 0.02 38 1 -0.11 0.03 -0.02 0.08 -0.03 0.00 -0.05 0.01 0.00 39 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.08 -0.06 0.00 0.07 -0.04 0.00 -0.03 0.02 0.00 41 1 0.03 -0.21 -0.03 -0.01 0.04 0.01 0.02 -0.05 -0.01 42 1 0.14 -0.08 0.00 0.00 0.00 0.00 0.07 -0.03 0.01 43 1 -0.43 0.19 -0.12 0.25 -0.06 0.06 -0.10 0.07 -0.03 44 1 -0.43 0.20 -0.09 0.06 -0.05 0.02 -0.29 0.11 -0.07 88 89 90 A A A Frequencies -- 1431.6175 1438.6980 1457.4628 Red. masses -- 1.4901 1.3346 1.3773 Frc consts -- 1.7993 1.6276 1.7237 IR Inten -- 3.7595 3.7252 7.3028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 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 0.00 0.00 8 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 9 6 0.08 0.01 -0.02 0.08 0.03 -0.02 -0.02 -0.01 0.01 10 6 -0.02 -0.02 -0.01 -0.03 -0.03 -0.01 0.00 0.00 0.00 11 1 0.09 0.07 0.01 0.11 0.07 0.02 -0.01 -0.01 0.00 12 1 0.03 0.03 0.00 0.09 0.09 -0.01 0.01 0.01 0.00 13 1 -0.33 -0.10 -0.01 -0.36 -0.21 0.00 0.06 0.03 0.01 14 6 -0.11 -0.01 0.01 -0.08 0.00 0.01 0.03 0.03 0.00 15 6 0.06 0.00 0.02 -0.01 0.01 0.00 0.03 -0.02 -0.04 16 6 -0.04 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.01 17 6 0.02 0.00 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 18 1 -0.02 0.00 -0.03 -0.06 -0.07 0.05 0.00 -0.01 0.03 19 1 -0.06 0.00 0.01 -0.03 -0.08 -0.01 0.03 -0.03 -0.01 20 1 0.09 -0.03 0.03 -0.05 0.00 -0.02 -0.04 -0.01 -0.07 21 1 0.14 -0.02 -0.02 -0.03 0.00 0.00 -0.11 -0.02 0.02 22 6 -0.02 0.01 -0.07 0.00 -0.01 0.09 -0.02 0.00 0.09 23 1 0.08 -0.07 0.23 -0.05 0.16 -0.34 -0.01 0.18 -0.29 24 1 0.14 0.03 0.29 -0.08 -0.10 -0.37 0.02 -0.15 -0.34 25 1 -0.13 -0.07 0.19 0.17 0.08 -0.32 0.15 0.00 -0.28 26 6 -0.09 -0.02 -0.02 0.05 0.02 0.01 -0.12 -0.03 -0.02 27 6 0.02 0.03 0.00 -0.01 -0.01 0.00 0.04 0.02 0.00 28 6 0.03 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.01 0.00 29 1 -0.10 0.00 0.03 -0.10 0.04 0.01 0.05 0.03 -0.02 30 1 -0.08 -0.03 -0.03 -0.04 0.00 0.01 0.05 0.02 0.03 31 1 -0.05 -0.14 -0.02 0.01 0.03 0.01 -0.09 -0.12 0.02 32 1 -0.02 -0.10 -0.02 0.02 0.06 0.02 -0.08 -0.09 -0.06 33 1 0.31 0.24 -0.06 -0.21 -0.19 0.04 0.54 0.26 -0.05 34 8 0.01 -0.01 0.03 0.00 0.01 -0.02 0.02 -0.01 0.04 35 1 0.11 0.20 -0.15 -0.05 -0.09 0.07 0.14 0.25 -0.18 36 1 0.52 0.03 0.02 0.42 -0.04 0.02 -0.18 -0.14 0.01 37 1 0.00 0.03 -0.01 0.03 0.04 0.00 0.01 -0.01 0.00 38 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 41 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 42 1 -0.02 0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 43 1 0.01 -0.03 0.01 0.01 -0.04 0.01 -0.01 0.01 -0.01 44 1 0.02 -0.02 -0.02 0.04 -0.02 -0.02 -0.01 0.01 0.01 91 92 93 A A A Frequencies -- 1486.1843 1510.6119 1512.0709 Red. masses -- 3.0141 1.0743 1.1131 Frc consts -- 3.9225 1.4444 1.4994 IR Inten -- 56.3502 2.4734 2.7494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.01 0.00 -0.01 -0.01 -0.03 -0.06 -0.03 2 6 0.17 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 3 6 -0.06 -0.09 -0.02 0.01 0.00 0.00 0.02 -0.02 0.00 4 6 -0.09 0.15 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.20 0.03 0.04 -0.01 0.00 0.00 -0.02 0.01 0.00 6 6 0.02 -0.11 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 7 6 -0.15 0.11 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.01 8 6 0.05 -0.04 0.00 0.00 0.01 0.00 0.01 0.00 0.00 9 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.02 11 1 0.03 0.02 -0.04 0.01 -0.02 0.09 0.03 -0.07 0.29 12 1 -0.04 0.04 0.00 0.06 -0.08 0.00 0.18 -0.23 0.00 13 1 -0.03 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 0.01 0.01 17 6 -0.01 0.01 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 18 1 0.08 0.06 0.02 0.10 -0.11 0.31 -0.02 0.03 -0.07 19 1 0.00 -0.03 -0.01 0.19 -0.28 -0.08 -0.05 0.06 0.02 20 1 0.00 0.01 0.03 0.08 0.09 0.31 -0.02 -0.02 -0.08 21 1 0.03 0.03 0.00 0.12 0.31 -0.04 -0.03 -0.08 0.01 22 6 0.00 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.00 23 1 -0.01 -0.01 0.01 -0.30 -0.19 -0.02 0.08 0.05 0.01 24 1 -0.01 0.01 0.01 -0.17 0.15 0.14 0.04 -0.04 -0.04 25 1 0.00 0.00 0.00 0.09 -0.13 -0.17 -0.02 0.04 0.04 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 29 1 -0.01 0.00 0.00 -0.03 -0.19 0.08 0.01 0.03 -0.01 30 1 -0.01 0.00 0.00 -0.02 -0.13 -0.17 0.00 0.02 0.03 31 1 0.00 0.01 0.00 -0.19 0.04 0.17 0.05 -0.01 -0.05 32 1 0.00 0.00 0.00 -0.20 0.08 -0.15 0.05 -0.02 0.04 33 1 -0.01 -0.01 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.04 0.01 0.00 0.00 -0.03 0.00 0.02 0.01 0.00 37 1 -0.02 0.08 0.01 0.01 -0.02 -0.01 0.00 0.02 0.00 38 1 -0.32 0.01 -0.04 -0.01 0.01 0.01 -0.06 0.03 -0.01 39 8 -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.38 -0.25 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 -0.60 -0.10 0.00 0.01 0.00 -0.01 0.01 0.00 42 1 0.07 -0.16 -0.02 -0.02 0.01 0.00 -0.07 0.02 0.00 43 1 0.14 -0.02 0.02 0.06 0.11 -0.03 0.30 0.52 -0.12 44 1 0.20 -0.10 0.06 0.00 0.06 0.12 0.01 0.26 0.55 94 95 96 A A A Frequencies -- 1518.8777 1525.3946 1526.8688 Red. masses -- 1.0790 1.0875 1.0988 Frc consts -- 1.4666 1.4909 1.5093 IR Inten -- 2.0307 3.3788 1.0581 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 0.01 0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 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 0.01 0.00 8 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.05 -0.05 11 1 0.00 0.00 0.00 0.01 -0.01 0.08 0.06 -0.11 0.61 12 1 0.00 0.00 0.00 0.04 -0.08 0.00 0.36 -0.51 0.00 13 1 0.00 0.01 0.00 0.01 0.04 0.00 0.03 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 16 6 -0.01 -0.03 -0.02 0.01 0.04 0.03 0.00 0.00 0.00 17 6 -0.01 0.01 -0.01 -0.03 0.05 -0.02 0.00 -0.01 0.01 18 1 0.06 -0.07 0.19 0.15 -0.13 0.43 -0.01 0.03 -0.06 19 1 0.13 -0.16 -0.05 0.24 -0.41 -0.10 -0.04 0.05 0.02 20 1 0.07 0.10 0.36 -0.07 -0.11 -0.39 0.00 0.01 0.03 21 1 0.13 0.36 -0.04 -0.12 -0.39 0.04 0.01 0.03 0.00 22 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 23 1 0.05 0.03 0.01 -0.07 0.01 -0.09 0.03 0.00 0.03 24 1 0.01 -0.03 -0.04 0.18 -0.05 0.14 -0.05 0.01 -0.03 25 1 -0.01 0.04 0.03 -0.04 -0.25 0.06 0.00 0.07 -0.01 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.03 0.29 -0.12 0.01 0.07 -0.03 0.00 -0.02 0.01 30 1 0.05 0.18 0.25 0.00 0.05 0.06 -0.01 -0.01 -0.02 31 1 0.32 -0.08 -0.30 0.07 -0.01 -0.06 0.01 -0.01 -0.01 32 1 0.35 -0.15 0.25 0.08 -0.03 0.05 0.02 -0.01 0.01 33 1 0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 36 1 0.00 -0.03 0.00 0.02 0.04 0.00 0.00 -0.01 0.00 37 1 0.00 -0.02 0.00 0.02 0.01 -0.01 -0.01 0.04 0.00 38 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 41 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.12 -0.27 0.06 44 1 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.12 -0.28 97 98 99 A A A Frequencies -- 1533.4447 1544.5484 1547.0279 Red. masses -- 1.0822 1.0587 1.0824 Frc consts -- 1.4993 1.4881 1.5263 IR Inten -- 3.3995 2.7254 2.5908 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 0.00 0.00 0.00 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 0.00 0.00 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 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.04 0.00 0.01 -0.01 0.00 0.00 0.01 12 1 0.01 -0.05 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 13 1 0.03 0.03 -0.01 -0.01 0.01 0.00 -0.02 -0.02 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 15 6 -0.03 0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.00 16 6 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 17 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.01 0.00 18 1 -0.02 0.01 -0.05 0.08 -0.08 0.24 0.03 -0.02 0.06 19 1 -0.03 0.04 0.01 0.16 -0.21 -0.06 0.04 -0.05 -0.02 20 1 0.03 0.04 0.18 -0.01 0.03 0.06 -0.01 -0.02 -0.08 21 1 0.04 0.20 -0.02 0.04 0.05 -0.01 -0.01 -0.09 0.01 22 6 -0.03 0.03 0.00 -0.03 -0.03 -0.01 0.02 -0.02 -0.01 23 1 0.10 0.21 -0.24 0.51 0.23 0.19 -0.01 -0.15 0.23 24 1 0.48 -0.25 0.06 0.06 -0.15 -0.28 -0.30 0.16 -0.02 25 1 -0.10 -0.38 0.18 -0.14 0.44 0.27 0.03 0.29 -0.05 26 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.03 -0.02 0.00 0.01 0.00 0.00 0.04 -0.02 0.00 28 6 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 -0.06 -0.02 29 1 0.01 0.22 -0.09 -0.02 -0.17 0.07 0.05 0.46 -0.20 30 1 0.03 0.13 0.19 -0.02 -0.10 -0.14 0.06 0.29 0.40 31 1 -0.22 0.06 0.21 -0.10 0.03 0.09 -0.22 0.05 0.20 32 1 -0.24 0.12 -0.17 -0.11 0.05 -0.08 -0.23 0.09 -0.17 33 1 -0.06 -0.04 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 36 1 0.02 -0.01 0.00 -0.01 -0.03 0.00 0.02 0.01 0.00 37 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 100 101 102 A A A Frequencies -- 1553.1473 1649.8951 1668.8191 Red. masses -- 2.7649 5.9236 6.1102 Frc consts -- 3.9297 9.5005 10.0259 IR Inten -- 69.9053 10.7351 97.5740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.03 -0.01 -0.01 -0.02 0.01 0.00 2 6 -0.02 0.19 0.03 0.20 0.17 0.06 0.17 -0.09 0.01 3 6 0.16 -0.09 0.01 -0.15 -0.07 -0.03 -0.29 0.18 -0.01 4 6 -0.07 -0.02 -0.01 0.09 0.29 0.06 0.15 -0.24 -0.02 5 6 -0.08 0.13 0.01 -0.23 -0.33 -0.09 -0.22 0.12 -0.01 6 6 0.16 -0.04 0.02 0.11 0.11 0.04 0.30 -0.14 0.02 7 6 -0.10 -0.13 -0.04 -0.07 -0.20 -0.05 -0.15 0.16 0.00 8 6 0.02 0.03 0.01 0.00 0.03 0.01 0.02 -0.02 0.00 9 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 10 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 11 1 -0.05 -0.01 -0.08 -0.03 -0.01 -0.02 0.01 0.01 0.02 12 1 -0.06 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 13 1 0.01 0.03 0.00 0.01 0.01 0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.03 0.01 -0.01 -0.03 -0.02 0.00 0.03 0.03 0.00 19 1 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 20 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.05 -0.03 0.00 0.04 -0.01 0.00 0.01 0.02 0.00 38 1 -0.50 0.23 -0.03 0.10 0.11 0.03 -0.43 0.17 -0.04 39 8 0.01 -0.04 -0.01 0.04 0.03 0.01 0.03 -0.02 0.00 40 1 0.14 -0.11 0.00 -0.43 0.29 -0.01 -0.03 0.02 0.00 41 1 -0.12 0.20 0.02 0.20 -0.31 -0.02 0.08 0.35 0.07 42 1 -0.52 0.19 -0.04 0.17 -0.21 -0.01 0.40 -0.10 0.04 43 1 -0.04 -0.22 0.04 0.02 -0.10 0.02 -0.01 0.05 -0.02 44 1 0.08 -0.17 -0.18 0.11 -0.12 -0.06 0.02 0.00 0.03 103 104 105 A A A Frequencies -- 2956.2226 2963.8163 2976.5941 Red. masses -- 1.0818 1.0805 1.0835 Frc consts -- 5.5701 5.5923 5.6560 IR Inten -- 4.8669 5.0066 60.5704 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 0.00 0.00 0.00 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 0.00 0.00 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 0.00 0.00 8 6 0.01 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.01 13 1 0.00 0.00 0.03 0.01 0.00 0.17 0.00 0.00 -0.11 14 6 0.00 0.00 -0.04 0.00 0.01 0.06 0.00 0.00 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.05 0.01 0.00 0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.13 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 26 6 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.07 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 -0.03 0.01 0.02 0.04 0.00 -0.01 -0.02 30 1 0.00 0.02 -0.01 0.00 -0.02 0.02 0.00 0.02 -0.01 31 1 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.06 32 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 33 1 0.01 -0.03 -0.17 -0.02 0.08 0.41 -0.04 0.16 0.86 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 1 -0.01 0.05 0.53 0.01 -0.06 -0.70 -0.01 0.04 0.42 37 1 -0.07 0.03 -0.82 -0.05 0.02 -0.53 0.01 0.00 0.08 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3006.4916 3011.1003 3018.8333 Red. masses -- 1.0709 1.0801 1.0672 Frc consts -- 5.7033 5.7698 5.7301 IR Inten -- 24.8678 8.8563 39.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.00 0.00 -0.01 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 0.00 0.00 0.00 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 0.00 0.00 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 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 11 1 -0.03 0.04 0.01 -0.04 0.05 0.02 -0.02 0.03 0.01 12 1 -0.01 0.00 0.14 0.03 0.00 -0.39 0.01 0.00 -0.10 13 1 0.01 0.00 0.12 0.03 -0.02 0.89 0.00 0.00 0.05 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.06 -0.04 19 1 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.01 -0.09 20 1 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.11 0.30 -0.14 21 1 0.00 0.00 -0.02 -0.01 0.00 -0.10 0.09 0.02 0.90 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 24 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 25 1 -0.01 0.00 0.00 -0.05 0.00 -0.02 0.02 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.02 0.10 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.03 0.00 0.01 0.12 0.00 0.01 0.09 37 1 0.00 0.00 0.02 0.01 0.00 0.09 0.00 0.00 0.03 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.12 -0.21 -0.91 -0.01 0.02 0.07 0.00 0.00 -0.02 44 1 -0.11 -0.18 0.12 -0.01 -0.02 0.01 -0.01 -0.02 0.01 109 110 111 A A A Frequencies -- 3028.8203 3048.6519 3055.7701 Red. masses -- 1.0671 1.0616 1.0606 Frc consts -- 5.7676 5.8135 5.8350 IR Inten -- 48.4347 20.1429 31.2284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 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 0.00 0.00 0.00 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 0.00 0.00 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 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 -0.06 0.00 0.00 0.00 -0.01 0.01 0.01 11 1 0.24 -0.30 -0.12 0.01 -0.01 0.00 0.06 -0.07 -0.02 12 1 -0.06 0.01 0.78 0.00 0.00 0.00 0.00 0.00 -0.04 13 1 0.01 -0.01 0.35 0.00 0.00 0.03 0.00 0.00 0.01 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.04 -0.04 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.30 -0.43 -0.29 0.00 0.00 0.00 19 1 -0.01 0.00 -0.04 0.10 -0.08 0.73 0.00 0.00 -0.01 20 1 0.01 0.02 -0.01 0.07 0.21 -0.09 0.00 0.00 0.00 21 1 0.01 0.00 0.06 -0.01 -0.01 -0.06 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.03 -0.05 -0.02 0.02 -0.03 -0.02 24 1 0.00 0.01 0.00 0.02 0.03 -0.01 0.01 0.02 0.00 25 1 -0.03 0.00 -0.01 -0.10 0.00 -0.04 -0.02 0.00 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.03 29 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.06 0.21 0.60 30 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 0.33 -0.29 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.16 0.35 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.02 -0.35 33 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.08 0.00 0.00 0.01 0.00 0.00 0.03 37 1 0.01 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.12 0.20 -0.11 0.00 0.00 0.00 -0.03 -0.05 0.03 112 113 114 A A A Frequencies -- 3059.6163 3063.5349 3071.0215 Red. masses -- 1.0908 1.0622 1.0517 Frc consts -- 6.0165 5.8737 5.8439 IR Inten -- 45.5937 34.8951 13.0096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.05 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 0.00 0.00 0.00 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 0.00 0.00 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 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 1 -0.11 0.14 0.05 0.03 -0.04 -0.01 0.05 -0.07 -0.02 12 1 0.01 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.03 13 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.01 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 20 1 0.00 0.01 0.00 0.00 0.01 0.00 0.14 0.37 -0.15 21 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.18 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 23 1 -0.01 0.01 0.00 0.10 -0.16 -0.08 -0.27 0.41 0.19 24 1 0.00 -0.01 0.00 0.06 0.12 -0.03 -0.22 -0.39 0.11 25 1 0.01 0.00 0.01 -0.13 0.00 -0.06 0.43 0.00 0.19 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.00 0.00 0.05 -0.02 0.01 0.01 0.00 0.01 28 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 -0.01 -0.01 29 1 0.00 0.01 0.02 0.05 0.18 0.50 0.01 0.05 0.14 30 1 0.00 0.00 0.00 0.01 0.16 -0.15 0.00 0.06 -0.05 31 1 0.04 -0.02 0.05 -0.34 0.22 -0.48 -0.09 0.05 -0.12 32 1 0.03 0.00 -0.05 -0.21 0.02 0.36 -0.03 0.00 0.06 33 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.03 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 37 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.02 -0.07 -0.23 0.00 -0.01 -0.02 0.00 0.00 -0.01 44 1 0.43 0.72 -0.40 0.03 0.05 -0.03 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3074.5720 3079.2395 3087.1286 Red. masses -- 1.0824 1.0984 1.1022 Frc consts -- 6.0284 6.1361 6.1893 IR Inten -- 34.6473 44.2310 58.4870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 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 0.00 0.00 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 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.05 -0.05 -0.05 0.00 0.00 0.00 11 1 -0.07 0.09 0.03 -0.52 0.65 0.22 -0.04 0.04 0.01 12 1 0.00 0.00 0.05 -0.02 -0.01 0.39 0.00 0.00 0.04 13 1 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 17 6 0.02 -0.02 -0.01 0.00 0.01 0.01 0.02 -0.03 -0.08 18 1 -0.20 0.28 0.18 0.06 -0.08 -0.05 -0.35 0.49 0.30 19 1 0.00 0.00 -0.02 -0.01 0.01 -0.04 0.10 -0.08 0.63 20 1 0.25 0.67 -0.27 -0.01 -0.04 0.02 -0.06 -0.17 0.07 21 1 -0.03 -0.01 -0.22 0.00 0.00 0.00 0.02 0.01 0.19 22 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 23 1 0.14 -0.21 -0.10 -0.03 0.04 0.02 -0.07 0.11 0.05 24 1 0.10 0.17 -0.05 -0.03 -0.05 0.02 -0.05 -0.09 0.03 25 1 -0.22 0.00 -0.09 0.05 0.00 0.02 0.02 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 28 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 -0.01 -0.02 -0.07 0.02 0.06 0.17 0.00 0.01 0.02 30 1 0.00 -0.04 0.03 0.00 -0.02 0.01 0.00 0.01 -0.01 31 1 0.05 -0.03 0.07 -0.03 0.02 -0.04 -0.02 0.02 -0.03 32 1 0.01 0.00 -0.03 0.03 0.00 -0.04 0.02 0.00 -0.03 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 37 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.07 38 1 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.02 -0.05 -0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.02 -0.01 0.03 0.13 0.00 0.00 0.01 44 1 -0.01 -0.01 0.01 -0.03 -0.05 0.02 0.00 -0.01 0.00 118 119 120 A A A Frequencies -- 3092.6041 3110.7587 3133.2008 Red. masses -- 1.1022 1.1048 1.1005 Frc consts -- 6.2110 6.2987 6.3651 IR Inten -- 8.3145 65.9902 29.0088 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 0.00 0.00 0.00 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 0.00 0.00 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 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 0.09 0.03 -0.02 0.03 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 19 1 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.01 -0.06 20 1 0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 0.02 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.06 -0.07 0.00 23 1 0.00 0.01 0.00 -0.04 0.06 0.03 -0.37 0.58 0.28 24 1 -0.01 -0.01 0.00 0.04 0.06 -0.02 0.16 0.24 -0.08 25 1 0.02 0.00 0.01 -0.08 0.00 -0.04 -0.52 -0.01 -0.24 26 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 27 6 0.01 0.01 -0.06 0.00 -0.01 0.07 0.00 0.00 -0.01 28 6 0.00 -0.04 0.06 0.00 -0.02 0.06 0.00 0.00 -0.01 29 1 -0.03 -0.11 -0.27 -0.04 -0.14 -0.34 0.01 0.03 0.07 30 1 0.02 0.52 -0.42 0.02 0.43 -0.34 0.00 -0.04 0.03 31 1 0.19 -0.12 0.24 -0.27 0.17 -0.35 0.03 -0.02 0.04 32 1 -0.31 0.04 0.49 0.30 -0.03 -0.46 -0.05 0.01 0.07 33 1 0.00 0.01 0.04 0.00 -0.01 -0.06 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.01 37 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3142.8396 3172.3119 3181.3548 Red. masses -- 1.1019 1.0887 1.0880 Frc consts -- 6.4126 6.4549 6.4880 IR Inten -- 20.8923 22.8176 18.9008 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 0.03 0.08 0.02 0.00 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.08 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.04 0.05 0.03 19 1 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.07 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.09 0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.37 0.66 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.54 -0.02 0.24 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.00 0.00 0.00 -0.04 -0.09 -0.02 0.35 0.90 0.21 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 1 0.00 0.00 0.00 0.18 0.03 0.03 0.03 0.00 0.01 42 1 0.00 0.00 0.00 -0.35 -0.88 -0.20 -0.04 -0.09 -0.02 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3216.1459 3747.3514 3749.6442 Red. masses -- 1.0931 1.0664 1.0658 Frc consts -- 6.6617 8.8227 8.8291 IR Inten -- 12.3825 14.2185 32.8095 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 -0.01 -0.01 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 0.00 0.00 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 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.90 -0.09 0.42 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.84 0.22 41 1 0.96 0.11 0.16 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.07 0.17 0.04 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 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 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 8 and mass 15.99491 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Molecular mass: 272.17763 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2241.489695 9696.506897 11340.510210 X 1.000000 0.000536 0.000121 Y -0.000536 0.999996 0.002908 Z -0.000120 -0.002908 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03864 0.00893 0.00764 Rotational constants (GHZ): 0.80515 0.18612 0.15914 Zero-point vibrational energy 1022542.6 (Joules/Mol) 244.39355 (Kcal/Mol) Warning -- explicit consideration of 30 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.84 93.12 162.58 176.26 185.88 (Kelvin) 224.01 268.12 318.41 322.99 355.61 372.04 383.04 415.29 435.11 457.18 496.16 516.98 540.63 551.16 588.39 607.23 658.57 672.23 691.40 711.27 734.88 795.39 823.32 841.74 872.58 911.53 983.22 1026.22 1045.66 1076.11 1136.50 1193.95 1202.24 1209.97 1217.78 1234.73 1261.81 1318.29 1349.85 1368.15 1378.70 1402.39 1417.84 1438.39 1458.96 1471.28 1497.28 1505.23 1534.43 1554.34 1579.44 1597.80 1613.04 1635.48 1670.91 1680.23 1695.41 1707.67 1730.99 1745.82 1759.11 1770.19 1777.09 1801.14 1813.74 1832.69 1849.90 1866.73 1875.69 1883.03 1913.27 1918.24 1924.71 1941.27 1957.43 1970.66 1980.89 1996.01 1999.70 2000.06 2010.75 2024.25 2059.78 2069.96 2096.96 2138.29 2173.43 2175.53 2185.32 2194.70 2196.82 2206.28 2222.26 2225.83 2234.63 2373.83 2401.06 4253.34 4264.27 4282.65 4325.67 4332.30 4343.42 4357.79 4386.32 4396.57 4402.10 4407.74 4418.51 4423.62 4430.33 4441.68 4449.56 4475.68 4507.97 4521.84 4564.24 4577.25 4627.31 5391.60 5394.89 Zero-point correction= 0.389466 (Hartree/Particle) Thermal correction to Energy= 0.406882 Thermal correction to Enthalpy= 0.407826 Thermal correction to Gibbs Free Energy= 0.345698 Sum of electronic and zero-point Energies= -850.426632 Sum of electronic and thermal Energies= -850.409217 Sum of electronic and thermal Enthalpies= -850.408272 Sum of electronic and thermal Free Energies= -850.470400 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 255.322 72.822 130.759 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.703 Rotational 0.889 2.981 33.866 Vibrational 253.545 66.860 54.191 Vibration 1 0.594 1.983 5.710 Vibration 2 0.597 1.971 4.308 Vibration 3 0.607 1.939 3.217 Vibration 4 0.610 1.930 3.060 Vibration 5 0.612 1.924 2.958 Vibration 6 0.620 1.896 2.601 Vibration 7 0.632 1.859 2.264 Vibration 8 0.648 1.809 1.948 Vibration 9 0.649 1.804 1.923 Vibration 10 0.661 1.767 1.751 Vibration 11 0.667 1.748 1.671 Vibration 12 0.672 1.735 1.621 Vibration 13 0.685 1.695 1.482 Vibration 14 0.694 1.669 1.403 Vibration 15 0.704 1.640 1.322 Vibration 16 0.723 1.586 1.190 Vibration 17 0.734 1.556 1.125 Vibration 18 0.747 1.522 1.056 Vibration 19 0.752 1.506 1.027 Vibration 20 0.773 1.451 0.930 Vibration 21 0.784 1.422 0.885 Vibration 22 0.816 1.344 0.773 Vibration 23 0.824 1.323 0.745 Vibration 24 0.837 1.293 0.709 Vibration 25 0.850 1.263 0.672 Vibration 26 0.866 1.226 0.632 Vibration 27 0.908 1.134 0.538 Vibration 28 0.928 1.091 0.500 Vibration 29 0.942 1.064 0.476 Vibration 30 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.978202-159 -159.009571 -366.133069 Total V=0 0.135499D+21 20.131935 46.355493 Vib (Bot) 0.986180-174 -174.006044 -400.663723 Vib (Bot) 1 0.649726D+01 0.812730 1.871380 Vib (Bot) 2 0.318884D+01 0.503632 1.159656 Vib (Bot) 3 0.181137D+01 0.258007 0.594083 Vib (Bot) 4 0.166719D+01 0.221986 0.511141 Vib (Bot) 5 0.157829D+01 0.198186 0.456341 Vib (Bot) 6 0.130014D+01 0.113990 0.262472 Vib (Bot) 7 0.107540D+01 0.031572 0.072697 Vib (Bot) 8 0.893313D+00 -0.048996 -0.112818 Vib (Bot) 9 0.879467D+00 -0.055780 -0.128439 Vib (Bot) 10 0.790709D+00 -0.101983 -0.234825 Vib (Bot) 11 0.751676D+00 -0.123969 -0.285450 Vib (Bot) 12 0.727316D+00 -0.138277 -0.318394 Vib (Bot) 13 0.663016D+00 -0.178476 -0.410956 Vib (Bot) 14 0.627994D+00 -0.202045 -0.465225 Vib (Bot) 15 0.592390D+00 -0.227393 -0.523591 Vib (Bot) 16 0.536794D+00 -0.270193 -0.622142 Vib (Bot) 17 0.510332D+00 -0.292147 -0.672693 Vib (Bot) 18 0.482595D+00 -0.316417 -0.728577 Vib (Bot) 19 0.470964D+00 -0.327012 -0.752973 Vib (Bot) 20 0.432966D+00 -0.363546 -0.837096 Vib (Bot) 21 0.415387D+00 -0.381547 -0.878544 Vib (Bot) 22 0.372287D+00 -0.429122 -0.988090 Vib (Bot) 23 0.361860D+00 -0.441459 -1.016498 Vib (Bot) 24 0.347869D+00 -0.458584 -1.055930 Vib (Bot) 25 0.334116D+00 -0.476102 -1.096266 Vib (Bot) 26 0.318687D+00 -0.496635 -1.143545 Vib (Bot) 27 0.283104D+00 -0.548054 -1.261941 Vib (Bot) 28 0.268360D+00 -0.571282 -1.315426 Vib (Bot) 29 0.259150D+00 -0.586449 -1.350348 Vib (Bot) 30 0.244568D+00 -0.611601 -1.408264 Vib (V=0) 0.136604D+06 5.135462 11.824839 Vib (V=0) 1 0.701647D+01 0.846118 1.948260 Vib (V=0) 2 0.372780D+01 0.571452 1.315818 Vib (V=0) 3 0.237911D+01 0.376415 0.866727 Vib (V=0) 4 0.224055D+01 0.350355 0.806723 Vib (V=0) 5 0.215560D+01 0.333567 0.768067 Vib (V=0) 6 0.189297D+01 0.277144 0.638147 Vib (V=0) 7 0.168596D+01 0.226847 0.522333 Vib (V=0) 8 0.152372D+01 0.182906 0.421157 Vib (V=0) 9 0.151166D+01 0.179455 0.413211 Vib (V=0) 10 0.143553D+01 0.157013 0.361536 Vib (V=0) 11 0.140278D+01 0.146990 0.338458 Vib (V=0) 12 0.138260D+01 0.140698 0.323968 Vib (V=0) 13 0.133042D+01 0.123987 0.285491 Vib (V=0) 14 0.130273D+01 0.114855 0.264462 Vib (V=0) 15 0.127519D+01 0.105576 0.243098 Vib (V=0) 16 0.123359D+01 0.091169 0.209925 Vib (V=0) 17 0.121445D+01 0.084380 0.194291 Vib (V=0) 18 0.119491D+01 0.077335 0.178070 Vib (V=0) 19 0.118688D+01 0.074408 0.171330 Vib (V=0) 20 0.116141D+01 0.064985 0.149632 Vib (V=0) 21 0.115004D+01 0.060711 0.139793 Vib (V=0) 22 0.112338D+01 0.050525 0.116338 Vib (V=0) 23 0.111721D+01 0.048133 0.110830 Vib (V=0) 24 0.110911D+01 0.044974 0.103556 Vib (V=0) 25 0.110136D+01 0.041929 0.096546 Vib (V=0) 26 0.109293D+01 0.038591 0.088859 Vib (V=0) 27 0.107458D+01 0.031241 0.071934 Vib (V=0) 28 0.106747D+01 0.028354 0.065287 Vib (V=0) 29 0.106317D+01 0.026602 0.061254 Vib (V=0) 30 0.105661D+01 0.023914 0.055064 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.176496D+09 8.246734 18.988806 Rotational 0.562003D+07 6.749739 15.541848 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036093 -0.000009187 0.000035699 2 6 0.000031525 0.000001403 -0.000066037 3 6 -0.000017826 0.000006099 0.000031402 4 6 0.000047342 -0.000003653 -0.000018343 5 6 -0.000057627 0.000008938 -0.000060211 6 6 0.000015372 -0.000003075 0.000064462 7 6 -0.000077031 -0.000003460 -0.000020968 8 6 0.000051928 -0.000020345 0.000034295 9 6 -0.000021597 0.000006990 -0.000054792 10 6 0.000003399 0.000022597 0.000030665 11 1 -0.000001704 -0.000004082 -0.000013351 12 1 -0.000006287 -0.000015941 -0.000001842 13 1 -0.000000446 0.000025181 0.000004198 14 6 0.000054024 0.000020286 -0.000032243 15 6 -0.000016115 -0.000032466 0.000002543 16 6 0.000021403 0.000008462 -0.000010006 17 6 -0.000033954 0.000000118 0.000013221 18 1 0.000005125 -0.000003235 0.000008759 19 1 0.000004404 0.000004463 -0.000006281 20 1 -0.000005598 0.000009295 -0.000006433 21 1 -0.000000664 -0.000005150 0.000006778 22 6 0.000021989 0.000075101 0.000001594 23 1 -0.000000582 -0.000008624 -0.000017493 24 1 -0.000008834 -0.000005729 -0.000004655 25 1 0.000010260 -0.000020160 -0.000005713 26 6 0.000012432 0.000000914 0.000053228 27 6 0.000020077 0.000014096 -0.000050473 28 6 -0.000030449 -0.000026522 0.000071350 29 1 0.000010517 0.000014107 -0.000004055 30 1 0.000001636 -0.000007571 -0.000015439 31 1 -0.000005434 -0.000018324 0.000007516 32 1 0.000009532 0.000006671 -0.000009107 33 1 -0.000013749 0.000000011 -0.000003716 34 8 0.000023116 -0.000011492 0.000000845 35 1 -0.000019977 0.000000345 -0.000016007 36 1 -0.000012058 -0.000027059 0.000002829 37 1 -0.000008382 -0.000002339 0.000013712 38 1 -0.000001159 0.000011098 0.000000686 39 8 0.000002691 0.000000783 0.000036179 40 1 0.000002590 0.000005626 0.000006114 41 1 -0.000005532 0.000003314 0.000022245 42 1 0.000007161 -0.000004834 -0.000016171 43 1 0.000012880 0.000003358 -0.000002834 44 1 0.000011695 -0.000016008 -0.000012150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077031 RMS 0.000023891 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049206 RMS 0.000010117 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 --- 0.00137 0.00173 0.00247 0.00278 0.00415 Eigenvalues --- 0.00589 0.00650 0.00671 0.00911 0.01245 Eigenvalues --- 0.01404 0.01540 0.01607 0.01740 0.01970 Eigenvalues --- 0.01995 0.02051 0.02244 0.02362 0.02601 Eigenvalues --- 0.02861 0.03010 0.03296 0.03462 0.03856 Eigenvalues --- 0.03982 0.04009 0.04056 0.04128 0.04145 Eigenvalues --- 0.04250 0.04418 0.04495 0.04567 0.04732 Eigenvalues --- 0.04772 0.04931 0.04979 0.05175 0.05234 Eigenvalues --- 0.05437 0.05580 0.05802 0.05893 0.06055 Eigenvalues --- 0.06205 0.06304 0.06461 0.06690 0.07201 Eigenvalues --- 0.07312 0.07452 0.07714 0.08342 0.08861 Eigenvalues --- 0.09248 0.09403 0.10227 0.10691 0.10918 Eigenvalues --- 0.11968 0.12176 0.12390 0.12639 0.13176 Eigenvalues --- 0.14997 0.15469 0.15932 0.16421 0.17105 Eigenvalues --- 0.17197 0.17461 0.18013 0.18412 0.18968 Eigenvalues --- 0.19425 0.19596 0.20373 0.20885 0.21772 Eigenvalues --- 0.22298 0.22377 0.23057 0.23880 0.25524 Eigenvalues --- 0.25720 0.26062 0.26447 0.27074 0.27705 Eigenvalues --- 0.28118 0.28787 0.30023 0.30231 0.30354 Eigenvalues --- 0.30867 0.31436 0.31769 0.32143 0.32477 Eigenvalues --- 0.32504 0.32693 0.33100 0.33170 0.33382 Eigenvalues --- 0.33426 0.33573 0.33768 0.33944 0.33986 Eigenvalues --- 0.34163 0.34243 0.34420 0.35174 0.35632 Eigenvalues --- 0.36229 0.36574 0.37111 0.38344 0.41930 Eigenvalues --- 0.43155 0.46875 0.47719 0.50550 0.50776 Eigenvalues --- 0.51393 Angle between quadratic step and forces= 76.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057071 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86952 -0.00002 0.00000 -0.00009 -0.00009 2.86942 R2 2.89407 -0.00002 0.00000 -0.00007 -0.00007 2.89400 R3 2.08102 0.00001 0.00000 0.00004 0.00004 2.08106 R4 2.07453 0.00002 0.00000 0.00008 0.00008 2.07461 R5 2.65046 0.00001 0.00000 0.00004 0.00004 2.65051 R6 2.66209 0.00005 0.00000 0.00011 0.00011 2.66220 R7 2.62429 0.00000 0.00000 -0.00003 -0.00003 2.62425 R8 2.05682 0.00002 0.00000 0.00005 0.00005 2.05687 R9 2.63938 0.00003 0.00000 0.00008 0.00008 2.63946 R10 2.05102 0.00001 0.00000 0.00001 0.00001 2.05103 R11 2.63601 -0.00003 0.00000 -0.00010 -0.00010 2.63591 R12 2.59021 0.00004 0.00000 0.00012 0.00012 2.59033 R13 2.65295 0.00004 0.00000 0.00012 0.00012 2.65307 R14 2.05483 0.00000 0.00000 -0.00001 -0.00001 2.05481 R15 2.89620 -0.00004 0.00000 -0.00019 -0.00019 2.89602 R16 2.93502 0.00004 0.00000 0.00020 0.00020 2.93521 R17 2.92552 0.00001 0.00000 0.00010 0.00010 2.92562 R18 2.08755 0.00000 0.00000 0.00001 0.00001 2.08756 R19 2.89708 -0.00002 0.00000 -0.00008 -0.00008 2.89700 R20 2.08074 0.00003 0.00000 0.00006 0.00006 2.08080 R21 2.89323 -0.00004 0.00000 -0.00015 -0.00015 2.89308 R22 2.07242 0.00001 0.00000 0.00005 0.00005 2.07246 R23 2.07869 0.00001 0.00000 0.00005 0.00005 2.07874 R24 2.93092 0.00000 0.00000 0.00003 0.00003 2.93095 R25 2.91739 -0.00004 0.00000 -0.00020 -0.00020 2.91719 R26 2.08652 0.00003 0.00000 0.00010 0.00010 2.08662 R27 2.90417 0.00000 0.00000 -0.00002 -0.00002 2.90415 R28 2.91890 0.00004 0.00000 0.00022 0.00022 2.91912 R29 2.91586 0.00000 0.00000 -0.00007 -0.00007 2.91578 R30 2.91669 -0.00001 0.00000 -0.00006 -0.00006 2.91663 R31 2.07364 0.00000 0.00000 0.00002 0.00002 2.07366 R32 2.07959 0.00001 0.00000 0.00003 0.00003 2.07961 R33 2.07092 0.00001 0.00000 0.00003 0.00003 2.07094 R34 2.07380 0.00000 0.00000 0.00001 0.00001 2.07381 R35 2.06842 0.00001 0.00000 0.00001 0.00001 2.06843 R36 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 R37 2.06663 0.00000 0.00000 -0.00002 -0.00002 2.06662 R38 2.94227 0.00003 0.00000 0.00022 0.00022 2.94249 R39 2.08437 0.00000 0.00000 0.00001 0.00001 2.08438 R40 2.68991 -0.00001 0.00000 -0.00003 -0.00003 2.68987 R41 2.94628 -0.00002 0.00000 -0.00008 -0.00008 2.94620 R42 2.07119 0.00001 0.00000 0.00002 0.00002 2.07121 R43 2.06976 0.00001 0.00000 0.00002 0.00002 2.06977 R44 2.07195 0.00002 0.00000 0.00007 0.00007 2.07202 R45 2.06849 0.00001 0.00000 0.00004 0.00004 2.06853 R46 1.83165 0.00002 0.00000 0.00005 0.00005 1.83170 R47 1.83261 0.00000 0.00000 0.00000 0.00000 1.83260 A1 1.97656 0.00000 0.00000 0.00013 0.00013 1.97669 A2 1.90391 0.00000 0.00000 -0.00008 -0.00008 1.90382 A3 1.91289 0.00001 0.00000 0.00007 0.00007 1.91296 A4 1.89601 0.00000 0.00000 0.00008 0.00008 1.89609 A5 1.92557 0.00000 0.00000 -0.00011 -0.00011 1.92546 A6 1.84398 0.00000 0.00000 -0.00012 -0.00012 1.84387 A7 2.07430 0.00000 0.00000 -0.00006 -0.00006 2.07424 A8 2.13417 0.00001 0.00000 0.00006 0.00006 2.13423 A9 2.07459 -0.00001 0.00000 0.00000 0.00000 2.07459 A10 2.13605 0.00001 0.00000 0.00004 0.00004 2.13609 A11 2.07158 -0.00001 0.00000 -0.00013 -0.00013 2.07144 A12 2.07556 0.00001 0.00000 0.00009 0.00009 2.07565 A13 2.07089 -0.00001 0.00000 -0.00008 -0.00008 2.07080 A14 2.12551 0.00002 0.00000 0.00024 0.00024 2.12575 A15 2.08678 -0.00002 0.00000 -0.00016 -0.00016 2.08662 A16 2.09217 0.00002 0.00000 0.00013 0.00013 2.09230 A17 2.05286 -0.00002 0.00000 -0.00015 -0.00015 2.05271 A18 2.13815 0.00000 0.00000 0.00002 0.00002 2.13817 A19 2.12306 -0.00001 0.00000 -0.00006 -0.00006 2.12300 A20 2.06641 0.00001 0.00000 0.00005 0.00005 2.06646 A21 2.09370 0.00001 0.00000 0.00001 0.00001 2.09372 A22 2.06958 0.00000 0.00000 -0.00003 -0.00003 2.06955 A23 2.11148 -0.00001 0.00000 -0.00004 -0.00004 2.11143 A24 2.10114 0.00001 0.00000 0.00008 0.00008 2.10121 A25 1.95184 0.00000 0.00000 -0.00007 -0.00007 1.95177 A26 1.99564 0.00001 0.00000 0.00001 0.00001 1.99565 A27 1.85970 0.00000 0.00000 0.00008 0.00008 1.85978 A28 1.94762 -0.00001 0.00000 0.00001 0.00001 1.94763 A29 1.84358 0.00001 0.00000 0.00006 0.00006 1.84364 A30 1.85362 0.00000 0.00000 -0.00009 -0.00009 1.85353 A31 1.90975 0.00000 0.00000 -0.00004 -0.00004 1.90971 A32 1.89283 0.00000 0.00000 -0.00005 -0.00005 1.89278 A33 1.89440 0.00000 0.00000 0.00005 0.00005 1.89446 A34 1.87321 0.00001 0.00000 0.00017 0.00017 1.87338 A35 1.99239 -0.00001 0.00000 -0.00020 -0.00020 1.99219 A36 1.89905 0.00000 0.00000 0.00008 0.00008 1.89913 A37 1.92091 0.00000 0.00000 0.00022 0.00022 1.92113 A38 1.91422 0.00000 0.00000 -0.00002 -0.00002 1.91420 A39 1.92326 0.00000 0.00000 0.00001 0.00001 1.92327 A40 1.93324 0.00000 0.00000 -0.00002 -0.00002 1.93323 A41 1.90826 0.00000 0.00000 -0.00010 -0.00010 1.90816 A42 1.86321 0.00000 0.00000 -0.00011 -0.00011 1.86310 A43 1.97054 0.00000 0.00000 -0.00003 -0.00003 1.97050 A44 2.10206 0.00000 0.00000 -0.00002 -0.00002 2.10204 A45 1.85378 0.00000 0.00000 0.00007 0.00007 1.85384 A46 1.81899 0.00000 0.00000 -0.00006 -0.00006 1.81894 A47 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 A48 1.85363 0.00000 0.00000 0.00005 0.00005 1.85368 A49 1.89291 0.00001 0.00000 0.00001 0.00001 1.89292 A50 1.98293 -0.00001 0.00000 -0.00010 -0.00010 1.98284 A51 1.73685 0.00000 0.00000 0.00007 0.00007 1.73692 A52 1.92541 0.00000 0.00000 0.00003 0.00003 1.92544 A53 2.01361 0.00000 0.00000 -0.00002 -0.00002 2.01359 A54 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A55 1.95303 0.00001 0.00000 0.00008 0.00008 1.95311 A56 1.93343 -0.00001 0.00000 -0.00008 -0.00008 1.93335 A57 1.89912 0.00000 0.00000 0.00002 0.00002 1.89915 A58 1.91698 0.00000 0.00000 0.00004 0.00004 1.91702 A59 1.89926 0.00000 0.00000 -0.00004 -0.00004 1.89921 A60 1.85922 0.00000 0.00000 -0.00002 -0.00002 1.85920 A61 1.97156 -0.00001 0.00000 0.00000 -0.00001 1.97155 A62 1.92081 0.00000 0.00000 -0.00008 -0.00008 1.92073 A63 1.90718 0.00000 0.00000 -0.00005 -0.00005 1.90712 A64 1.88339 0.00001 0.00000 0.00008 0.00008 1.88346 A65 1.92681 0.00000 0.00000 0.00001 0.00001 1.92682 A66 1.85012 0.00000 0.00000 0.00006 0.00006 1.85018 A67 1.96124 -0.00001 0.00000 -0.00013 -0.00013 1.96111 A68 1.91045 -0.00001 0.00000 -0.00007 -0.00007 1.91038 A69 1.95819 -0.00002 0.00000 -0.00018 -0.00018 1.95801 A70 1.87056 0.00001 0.00000 0.00005 0.00005 1.87061 A71 1.87385 0.00002 0.00000 0.00014 0.00014 1.87399 A72 1.88598 0.00002 0.00000 0.00020 0.00020 1.88619 A73 1.82107 -0.00001 0.00000 0.00004 0.00004 1.82111 A74 1.88239 0.00001 0.00000 0.00012 0.00012 1.88251 A75 1.94382 0.00001 0.00000 0.00002 0.00002 1.94384 A76 1.90661 0.00000 0.00000 -0.00009 -0.00009 1.90653 A77 1.99694 0.00000 0.00000 -0.00002 -0.00002 1.99692 A78 1.90844 -0.00001 0.00000 -0.00006 -0.00006 1.90837 A79 1.85013 -0.00001 0.00000 -0.00007 -0.00007 1.85006 A80 1.94496 0.00000 0.00000 -0.00021 -0.00021 1.94475 A81 1.89710 0.00001 0.00000 0.00017 0.00017 1.89727 A82 1.95625 0.00001 0.00000 -0.00003 -0.00003 1.95621 A83 1.94648 0.00000 0.00000 0.00002 0.00002 1.94649 A84 1.86927 0.00000 0.00000 0.00013 0.00013 1.86940 A85 1.81157 0.00002 0.00000 0.00009 0.00009 1.81167 A86 1.93838 0.00000 0.00000 -0.00012 -0.00012 1.93826 A87 1.95680 0.00000 0.00000 0.00018 0.00018 1.95699 A88 1.93519 -0.00001 0.00000 -0.00006 -0.00006 1.93513 A89 1.96079 -0.00001 0.00000 -0.00003 -0.00003 1.96076 A90 1.86291 0.00000 0.00000 -0.00007 -0.00007 1.86283 A91 1.87971 0.00001 0.00000 0.00005 0.00005 1.87976 A92 1.89705 0.00001 0.00000 0.00005 0.00005 1.89710 D1 2.87422 0.00001 0.00000 0.00088 0.00088 2.87510 D2 -0.28463 0.00000 0.00000 0.00071 0.00071 -0.28392 D3 -1.29527 0.00001 0.00000 0.00102 0.00102 -1.29426 D4 1.82906 0.00001 0.00000 0.00084 0.00084 1.82991 D5 0.71588 0.00000 0.00000 0.00087 0.00087 0.71675 D6 -2.44296 0.00000 0.00000 0.00070 0.00070 -2.44227 D7 0.81443 0.00000 0.00000 -0.00079 -0.00079 0.81364 D8 2.94554 0.00000 0.00000 -0.00068 -0.00068 2.94486 D9 -1.29141 0.00000 0.00000 -0.00081 -0.00081 -1.29223 D10 -1.30371 0.00000 0.00000 -0.00083 -0.00083 -1.30454 D11 0.82740 0.00000 0.00000 -0.00072 -0.00072 0.82668 D12 2.87363 0.00000 0.00000 -0.00085 -0.00085 2.87278 D13 2.96580 0.00000 0.00000 -0.00068 -0.00068 2.96512 D14 -1.18628 0.00000 0.00000 -0.00057 -0.00057 -1.18685 D15 0.85995 0.00000 0.00000 -0.00070 -0.00070 0.85925 D16 3.12511 0.00000 0.00000 -0.00012 -0.00012 3.12498 D17 -0.01762 0.00000 0.00000 -0.00016 -0.00016 -0.01778 D18 0.00017 0.00000 0.00000 0.00004 0.00004 0.00021 D19 3.14063 0.00000 0.00000 0.00001 0.00001 3.14064 D20 -3.13072 0.00000 0.00000 0.00021 0.00021 -3.13051 D21 0.05846 0.00000 0.00000 0.00004 0.00004 0.05851 D22 -0.00638 0.00000 0.00000 0.00004 0.00004 -0.00635 D23 -3.10039 0.00000 0.00000 -0.00013 -0.00013 -3.10052 D24 0.00401 0.00000 0.00000 -0.00007 -0.00007 0.00394 D25 3.13979 0.00000 0.00000 0.00003 0.00003 3.13982 D26 -3.13645 0.00000 0.00000 -0.00003 -0.00003 -3.13648 D27 -0.00067 0.00000 0.00000 0.00007 0.00007 -0.00060 D28 -0.00185 0.00000 0.00000 0.00002 0.00002 -0.00183 D29 3.13708 0.00000 0.00000 0.00001 0.00001 3.13709 D30 -3.13776 0.00000 0.00000 -0.00008 -0.00008 -3.13784 D31 0.00117 0.00000 0.00000 -0.00009 -0.00009 0.00108 D32 -0.00452 0.00000 0.00000 0.00006 0.00006 -0.00446 D33 3.13275 0.00000 0.00000 0.00024 0.00024 3.13299 D34 3.13987 0.00000 0.00000 0.00007 0.00007 3.13994 D35 -0.00604 0.00000 0.00000 0.00024 0.00024 -0.00580 D36 3.13700 0.00000 0.00000 0.00002 0.00002 3.13701 D37 -0.00734 0.00000 0.00000 0.00001 0.00001 -0.00733 D38 0.00865 0.00000 0.00000 -0.00009 -0.00009 0.00856 D39 3.10294 0.00000 0.00000 0.00008 0.00008 3.10302 D40 -3.12856 0.00000 0.00000 -0.00027 -0.00027 -3.12882 D41 -0.03426 0.00000 0.00000 -0.00010 -0.00010 -0.03436 D42 -0.36309 0.00000 0.00000 -0.00059 -0.00059 -0.36367 D43 -2.59794 0.00000 0.00000 -0.00055 -0.00055 -2.59849 D44 1.64319 0.00000 0.00000 -0.00050 -0.00050 1.64269 D45 2.82695 0.00000 0.00000 -0.00075 -0.00075 2.82620 D46 0.59210 0.00000 0.00000 -0.00072 -0.00072 0.59138 D47 -1.44996 0.00000 0.00000 -0.00067 -0.00067 -1.45062 D48 0.88747 0.00000 0.00000 0.00038 0.00038 0.88785 D49 -1.15070 0.00000 0.00000 0.00023 0.00023 -1.15047 D50 3.07197 -0.00001 0.00000 0.00014 0.00014 3.07211 D51 -3.13552 0.00001 0.00000 0.00035 0.00035 -3.13517 D52 1.10949 0.00000 0.00000 0.00020 0.00020 1.10969 D53 -0.95102 -0.00001 0.00000 0.00010 0.00010 -0.95092 D54 -1.12868 0.00000 0.00000 0.00028 0.00028 -1.12839 D55 3.11634 0.00000 0.00000 0.00013 0.00013 3.11647 D56 1.05583 -0.00001 0.00000 0.00004 0.00004 1.05586 D57 -3.13284 -0.00001 0.00000 -0.00031 -0.00031 -3.13314 D58 -1.02661 0.00000 0.00000 -0.00027 -0.00027 -1.02688 D59 0.99819 0.00000 0.00000 -0.00027 -0.00027 0.99792 D60 0.91335 -0.00001 0.00000 -0.00023 -0.00023 0.91312 D61 3.01958 0.00000 0.00000 -0.00019 -0.00019 3.01939 D62 -1.23880 0.00000 0.00000 -0.00020 -0.00020 -1.23900 D63 -1.08730 -0.00001 0.00000 -0.00026 -0.00026 -1.08756 D64 1.01893 0.00000 0.00000 -0.00022 -0.00022 1.01871 D65 3.04374 0.00000 0.00000 -0.00023 -0.00023 3.04351 D66 -1.13297 0.00000 0.00000 0.00030 0.00030 -1.13267 D67 3.03042 0.00000 0.00000 0.00019 0.00019 3.03061 D68 0.98188 0.00000 0.00000 0.00039 0.00039 0.98227 D69 0.91756 0.00000 0.00000 0.00031 0.00031 0.91787 D70 -1.20224 0.00000 0.00000 0.00020 0.00020 -1.20204 D71 3.03240 0.00000 0.00000 0.00040 0.00040 3.03281 D72 3.02360 0.00000 0.00000 0.00040 0.00040 3.02400 D73 0.90380 0.00000 0.00000 0.00029 0.00029 0.90409 D74 -1.14474 0.00000 0.00000 0.00049 0.00049 -1.14425 D75 1.04585 0.00000 0.00000 0.00000 0.00000 1.04585 D76 -3.07507 0.00000 0.00000 -0.00014 -0.00014 -3.07521 D77 -0.97145 0.00000 0.00000 -0.00003 -0.00003 -0.97148 D78 -3.10229 0.00000 0.00000 -0.00015 -0.00015 -3.10245 D79 -0.94003 0.00000 0.00000 -0.00029 -0.00029 -0.94032 D80 1.16359 0.00000 0.00000 -0.00018 -0.00018 1.16341 D81 -1.01071 0.00000 0.00000 -0.00001 -0.00001 -1.01072 D82 1.15155 0.00000 0.00000 -0.00015 -0.00015 1.15140 D83 -3.02801 0.00000 0.00000 -0.00004 -0.00004 -3.02805 D84 -1.05060 0.00000 0.00000 -0.00005 -0.00005 -1.05065 D85 1.09707 0.00000 0.00000 -0.00007 -0.00007 1.09700 D86 3.12201 0.00000 0.00000 -0.00007 -0.00007 3.12193 D87 2.92158 0.00000 0.00000 0.00005 0.00005 2.92163 D88 -1.21393 0.00000 0.00000 0.00003 0.00003 -1.21390 D89 0.81100 0.00000 0.00000 0.00003 0.00003 0.81104 D90 0.97039 0.00000 0.00000 0.00001 0.00001 0.97040 D91 3.11806 0.00000 0.00000 -0.00001 -0.00001 3.11806 D92 -1.14019 0.00000 0.00000 -0.00001 -0.00001 -1.14019 D93 -2.80296 0.00000 0.00000 -0.00020 -0.00020 -2.80316 D94 -0.72261 0.00000 0.00000 -0.00027 -0.00027 -0.72288 D95 1.35981 0.00000 0.00000 -0.00032 -0.00032 1.35949 D96 -0.57031 0.00000 0.00000 -0.00032 -0.00032 -0.57063 D97 1.51004 0.00000 0.00000 -0.00039 -0.00039 1.50966 D98 -2.69072 0.00000 0.00000 -0.00044 -0.00044 -2.69116 D99 1.37653 0.00000 0.00000 -0.00032 -0.00032 1.37621 D100 -2.82630 0.00000 0.00000 -0.00039 -0.00039 -2.82669 D101 -0.74388 0.00000 0.00000 -0.00044 -0.00044 -0.74432 D102 0.95569 0.00000 0.00000 0.00002 0.00002 0.95571 D103 3.10129 0.00000 0.00000 0.00007 0.00007 3.10136 D104 -1.14361 0.00000 0.00000 0.00001 0.00001 -1.14360 D105 -1.22634 0.00001 0.00000 0.00011 0.00011 -1.22622 D106 0.91926 0.00001 0.00000 0.00016 0.00016 0.91943 D107 2.95755 0.00001 0.00000 0.00010 0.00010 2.95765 D108 2.88526 0.00000 0.00000 0.00010 0.00010 2.88536 D109 -1.25232 0.00000 0.00000 0.00015 0.00015 -1.25217 D110 0.78596 0.00000 0.00000 0.00009 0.00009 0.78605 D111 0.96059 0.00000 0.00000 0.00080 0.00080 0.96139 D112 3.03671 0.00000 0.00000 0.00075 0.00075 3.03746 D113 -1.15294 0.00000 0.00000 0.00085 0.00085 -1.15210 D114 3.09034 0.00000 0.00000 0.00077 0.00077 3.09111 D115 -1.11672 0.00000 0.00000 0.00072 0.00072 -1.11601 D116 0.97681 0.00001 0.00000 0.00081 0.00081 0.97762 D117 -0.96145 0.00000 0.00000 0.00077 0.00077 -0.96067 D118 1.11468 0.00000 0.00000 0.00072 0.00072 1.11540 D119 -3.07497 0.00001 0.00000 0.00082 0.00082 -3.07416 D120 -0.73373 0.00000 0.00000 0.00029 0.00029 -0.73345 D121 1.29231 0.00000 0.00000 0.00026 0.00026 1.29257 D122 -2.89675 0.00001 0.00000 0.00028 0.00028 -2.89647 D123 -2.75427 0.00000 0.00000 0.00024 0.00024 -2.75403 D124 -0.72823 0.00000 0.00000 0.00022 0.00022 -0.72802 D125 1.36590 0.00000 0.00000 0.00023 0.00023 1.36613 D126 1.34792 -0.00001 0.00000 0.00021 0.00021 1.34813 D127 -2.90922 0.00000 0.00000 0.00019 0.00019 -2.90904 D128 -0.81509 0.00000 0.00000 0.00020 0.00020 -0.81489 D129 -0.92178 0.00000 0.00000 0.00012 0.00012 -0.92166 D130 -3.04919 0.00000 0.00000 0.00017 0.00017 -3.04902 D131 1.21946 -0.00001 0.00000 0.00005 0.00005 1.21952 D132 -3.07669 0.00001 0.00000 0.00014 0.00014 -3.07654 D133 1.07909 0.00000 0.00000 0.00019 0.00019 1.07928 D134 -0.93544 0.00000 0.00000 0.00008 0.00008 -0.93537 D135 1.17744 0.00001 0.00000 0.00017 0.00017 1.17761 D136 -0.94997 0.00000 0.00000 0.00022 0.00022 -0.94975 D137 -2.96450 0.00000 0.00000 0.00010 0.00010 -2.96440 D138 0.39965 0.00000 0.00000 -0.00049 -0.00049 0.39916 D139 2.53240 0.00000 0.00000 -0.00070 -0.00070 2.53170 D140 -1.69478 0.00001 0.00000 -0.00056 -0.00056 -1.69534 D141 -1.60943 -0.00001 0.00000 -0.00061 -0.00061 -1.61004 D142 0.52332 -0.00001 0.00000 -0.00082 -0.00082 0.52250 D143 2.57933 0.00000 0.00000 -0.00068 -0.00068 2.57865 D144 2.52803 0.00000 0.00000 -0.00044 -0.00044 2.52759 D145 -1.62240 0.00000 0.00000 -0.00066 -0.00066 -1.62306 D146 0.43361 0.00001 0.00000 -0.00051 -0.00051 0.43309 D147 -3.11333 -0.00001 0.00000 -0.00049 -0.00049 -3.11383 D148 1.11006 0.00000 0.00000 -0.00055 -0.00055 1.10952 D149 -1.03467 0.00000 0.00000 -0.00037 -0.00037 -1.03504 D150 0.10412 0.00000 0.00000 0.00050 0.00050 0.10462 D151 -1.97842 0.00000 0.00000 0.00061 0.00061 -1.97780 D152 2.22186 0.00000 0.00000 0.00077 0.00077 2.22263 D153 -2.02142 0.00001 0.00000 0.00083 0.00083 -2.02059 D154 2.17923 0.00001 0.00000 0.00094 0.00094 2.18017 D155 0.09632 0.00001 0.00000 0.00109 0.00109 0.09742 D156 2.16602 0.00000 0.00000 0.00067 0.00067 2.16669 D157 0.08348 0.00000 0.00000 0.00079 0.00079 0.08427 D158 -1.99943 0.00001 0.00000 0.00094 0.00094 -1.99849 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002902 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-1.136527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C18H24O2\BESSELMAN\23-Jun-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C18H24O2 estradiol\\0,1\C,0.0340145613,0.0169190034,-0.025951774 3\C,0.0371477046,-0.0150735951,1.4921915528\C,1.2666826955,-0.05906680 73,2.1656144719\C,1.3557613634,-0.0710191247,3.5514156061\C,0.17607208 31,-0.0428656973,4.2986215966\C,-1.0573465477,-0.0014398253,3.64842210 35\C,-1.1512851677,0.0184373458,2.2478290727\C,-2.5221862423,0.0129078 776,1.5626433597\C,-2.4312343443,0.4823356741,0.0849350692\C,-1.332967 5337,-0.309067725,-0.6346434674\H,-1.324879026,-0.0766262977,-1.706371 9163\H,-1.5415526549,-1.3853933795,-0.5451862986\H,-2.1326950904,1.542 1110636,0.073692702\C,-3.8169656315,0.3530941884,-0.5531136862\C,-4.89 38545438,1.2083657008,0.1640652483\C,-4.9942392485,0.7398021214,1.6242 673655\C,-3.6251189501,0.7759788937,2.3359041784\H,-3.7526532081,0.342 3713849,3.3342407631\H,-3.3041779464,1.8132320327,2.4952861139\H,-5.71 8712837,1.3488067959,2.1795760917\H,-5.3755042245,-0.2923864068,1.6403 150039\C,-4.6176293006,2.7269683184,0.1058867001\H,-4.4886329059,3.087 9472999,-0.9193535715\H,-5.4658102179,3.2682878815,0.5345612963\H,-3.7 200912621,3.0053567052,0.6652782965\C,-6.1133966414,0.8780125097,-0.72 1624244\C,-5.5550592993,0.9113855979,-2.1746675547\C,-4.0204332596,0.6 654122297,-2.0512541544\H,-3.456576604,1.5577452487,-2.347834286\H,-3. 6770775924,-0.1521553066,-2.692997932\H,-6.0428444793,0.162037402,-2.8 085559319\H,-5.7709799641,1.8923771228,-2.6112969467\H,-6.4383479513,- 0.148099858,-0.4805713955\O,-7.18754798,1.7810631046,-0.4831498334\H,- 7.9299324639,1.5107907212,-1.0446673182\H,-4.1240325883,-0.6981982928, -0.4130415316\H,-2.8486559157,-1.0415863856,1.5203752742\H,-1.96072045 68,0.0113818578,4.2535005021\O,0.2884614292,-0.0608248632,5.6645677593 \H,-0.6010069006,-0.0334813023,6.0499999553\H,2.3126057789,-0.10683194 49,4.0624548119\H,2.1831106793,-0.0857986431,1.5790116742\H,0.34059529 57,1.0185795697,-0.3656401751\H,0.7968669698,-0.6725747451,-0.41040695 29\\Version=EM64L-G09RevD.01\State=1-A\HF=-850.8160982\RMSD=5.144e-09\ RMSF=2.389e-05\ZeroPoint=0.3894659\Thermal=0.4068815\Dipole=-0.7498909 ,-0.3469045,-0.5538778\DipoleDeriv=0.1494374,-0.0233695,0.0127652,0.03 8364,0.1828703,0.0525291,0.012417,-0.0102699,0.1759329,-0.409733,0.023 5163,-0.141843,-0.0185929,-0.0638575,-0.0803529,-0.0176005,0.0037869,0 .0869758,0.2258986,-0.0089446,-0.033188,-0.008959,-0.1044032,-0.005386 8,0.0848043,-0.011236,0.1350907,0.0434427,-0.0082998,0.2419209,-0.0079 081,-0.153128,-0.0004722,-0.1085166,0.0146033,-0.3310657,0.0654639,-0. 0011772,0.0407742,-0.0036373,0.1445305,-0.012784,0.1901306,-0.046036,1 .5650009,-0.1248192,0.0270668,-0.3732725,-0.0038001,-0.1745405,0.01028 07,-0.0204571,0.0059724,-0.2828994,0.3091467,-0.004695,0.1888833,0.124 1882,-0.0314685,0.0678496,-0.0517609,0.0015742,0.0341257,0.0757327,0.0 204003,-0.0024255,-0.0824144,0.1769083,-0.0815781,0.0452315,-0.0006985 ,0.1009376,0.0291446,0.0025914,0.000858,0.0133212,0.0948207,-0.0432162 ,0.0430992,-0.0175172,0.0638998,0.0432165,0.0395799,0.0511869,-0.01150 98,0.1633657,0.018258,0.0055672,-0.021484,0.094081,0.0272975,-0.004393 ,-0.0187836,0.0062561,0.0302694,0.0366282,-0.0152651,0.0139571,-0.2066 76,-0.0251573,-0.0623401,-0.0154623,-0.0231929,-0.1473802,-0.0193814,0 .0088148,0.0327767,0.0475835,0.0065251,-0.0417802,0.0079949,-0.0376158 ,-0.1351114,0.0044825,-0.0084569,-0.0013842,-0.0112905,0.0814946,0.009 7294,0.0561431,0.0211411,0.1018628,0.0114675,0.042731,-0.0010429,0.075 4936,-0.0593206,0.0387552,0.0105733,-0.0767425,0.086178,-0.0344788,-0. 0330798,-0.030581,0.0215917,0.1167172,-0.0203987,-0.0489461,0.0509361, 0.1124285,-0.0034166,0.0176902,0.0017298,0.1221981,0.0715026,0.011705, 0.0102099,-0.0357275,0.1537637,0.0245838,-0.092118,-0.017674,0.0208986 ,0.0284042,0.0097717,0.0029312,0.0289548,0.0055742,0.0842304,-0.006954 ,0.0566573,-0.1933367,-0.0200914,-0.057715,-0.0121402,-0.0268013,-0.12 20827,-0.0440197,0.0194775,-0.0164623,0.0481861,-0.1098513,0.073787,0. 055126,0.0996182,-0.00287,-0.0630336,0.0509998,-0.0419786,-0.0494997,- 0.0065708,-0.0429454,-0.0160885,-0.0909005,-0.1535804,0.0239487,-0.038 1555,-0.005664,0.0009212,0.0527738,-0.0116245,0.0062008,0.0069839,-0.0 334926,0.0159448,0.0143024,-0.0160323,0.0442389,0.0542756,-0.0160573,0 .0296835,0.0005439,0.0265836,0.06504,0.0064695,0.0925265,-0.1246549,-0 .0209724,0.0922892,0.0534271,0.0678515,0.0012812,-0.0208093,0.0676641, -0.0450396,0.0345529,-0.0935184,-0.0555906,-0.0951066,-0.0670853,0.046 1441,-0.0443168,-0.0863804,-0.0293841,-0.0008506,0.7809313,-0.2220477, -0.0253551,-0.2005722,0.4240055,-0.0012492,-0.1071535,0.0054287,0.3304 205,-0.0216727,0.0356484,0.0638221,0.0344569,0.1294212,0.0429155,0.080 7595,0.0259038,-0.0461806,0.0313372,0.0309538,-0.0791453,0.0220442,0.1 623815,-0.0023665,-0.0060776,0.037458,0.0447571,-0.0529545,-0.062328,0 .0264401,-0.0792874,-0.0757804,0.0579537,0.0030592,0.0175712,0.0183421 ,-0.0156359,0.0438347,0.0471244,0.0720517,-0.0590935,-0.0969897,0.0472 867,-0.0687011,-0.062798,-0.055822,-0.0458468,-0.0795973,-0.082547,-0. 0406765,-0.1153164,-0.0743968,-0.0582075,-0.0764111,-0.0186523,0.03334 23,-0.0357368,0.060856,-0.0938614,0.0930695,-0.0272278,0.0403095,0.006 9436,-0.0624331,-0.0418239,0.0168088,-0.0255769,-0.2036441,0.0473061,0 .0391833,0.0406593,-0.0375143,-0.9019744,0.2677736,0.0897871,0.3563076 ,-0.5023264,0.0693811,0.1727904,0.054843,-0.4093709,0.237287,-0.021933 5,-0.0717547,-0.0701131,0.2370838,-0.084521,-0.145755,-0.0543095,0.209 6066,-0.008418,-0.0326955,-0.0021025,-0.0361982,-0.1657865,0.0264056,0 .0036174,0.0355389,-0.0207004,-0.1007418,-0.049021,-0.0447268,-0.03833 9,-0.1297789,-0.0116661,-0.0498379,-0.0369966,-0.0141917,-0.020298,-0. 0068294,0.118999,-0.0121288,0.1015123,-0.0107736,0.1131344,-0.0089597, -0.0225242,-0.1702478,-0.001433,-0.1047483,-0.0023995,-0.397752,0.0203 225,-0.2212206,0.0484076,-1.6563269,0.108472,0.0057587,0.050538,0.0062 061,0.3278739,-0.0063391,0.0077211,-0.0072914,0.4087756,-0.0517342,0.0 082867,-0.0774212,0.0081329,0.1222104,0.0011172,-0.0761838,0.0035843,0 .0217012,-0.075078,0.00808,0.0701165,0.0074249,0.0925451,-0.004266,0.1 091974,-0.0051982,0.0020351,0.0205691,-0.0322041,-0.0146482,-0.0776781 ,-0.1160836,0.0812646,-0.0060616,0.0483357,-0.1162173,-0.1333733,0.092 6236,0.0401782,0.0940883,-0.0169167,-0.0682452,0.0065112,-0.0294757,-0 .0517817\Polar=218.1845376,-13.4646895,125.4489896,25.0683442,-2.87285 71,211.0673151\PG=C01 [X(C18H24O2)]\NImag=0\\0.53527126,-0.02750692,0. 55698124,-0.03051716,0.00107395,0.48196951,-0.09163699,-0.00008829,0.0 0158579,0.66101611,0.00040535,-0.07021782,0.00312333,-0.01282292,0.164 33714,0.00244323,0.00166498,-0.19752338,0.00577976,-0.00798133,0.62792 341,0.00250207,0.00021032,-0.00745389,-0.27175753,0.00705957,-0.112725 22,0.69518439,0.00097649,0.00195853,0.00065196,0.00802518,-0.06476344, 0.00420585,-0.01888104,0.13164437,-0.03158465,0.00067370,-0.02426240,- 0.04474412,0.00200064,-0.16445140,-0.02822872,-0.00394444,0.72220596,- 0.00506280,-0.00000308,-0.00151115,0.02990420,-0.00008905,-0.02890294, -0.12946023,0.00237927,-0.04788020,0.72674808,0.00126256,0.00519007,-0 .00044892,-0.00027042,0.00538470,0.00131372,0.00226785,-0.05153477,0.0 0392609,-0.01938810,0.11663629,-0.00225628,-0.00077726,0.00428352,-0.0 7805783,0.00304819,-0.02435908,0.01623346,0.00225621,-0.36268403,0.036 32893,-0.00612763,0.72580680,-0.00166233,-0.00060151,0.00179089,-0.076 88686,0.00339390,0.00178050,0.04578308,-0.00102902,0.07914604,-0.28523 294,0.00611114,0.04526682,0.72427919,0.00022280,-0.00075805,-0.0002687 3,0.00198946,-0.00364420,0.00016163,-0.00159551,0.00132104,-0.00226194 ,0.00545911,-0.06416292,-0.00011401,-0.01689021,0.15042378,0.00020069, -0.00026717,-0.00172795,0.00526177,0.00026658,0.00312475,0.02635348,-0 .00034473,-0.03472433,0.11938576,-0.00274868,-0.16505467,-0.01433646,- 0.00485138,0.69860586,-0.00392243,0.00133612,0.00078351,0.03541796,-0. 00258919,0.02556035,-0.02232078,0.00036018,-0.02610777,-0.04991404,0.0 0159062,0.02660368,-0.29484550,0.00734777,-0.11253045,0.71610741,-0.00 005652,0.00669895,-0.00004185,-0.00246963,0.00725527,-0.00041873,0.001 50971,-0.00399013,0.00179324,0.00210331,0.00748718,-0.00227107,0.00536 484,-0.06039444,0.00440540,-0.01446878,0.11497890,0.00175053,0.0001191 3,0.00122723,0.07052708,-0.00292310,-0.03213748,-0.02924398,0.00046222 ,-0.04473925,-0.01704217,0.00022523,0.05709524,-0.03226804,0.00208396, -0.16093927,-0.01809630,-0.00601077,0.69251983,0.00589525,0.00014851,0 .00562118,-0.24505325,0.00475087,0.10834449,-0.05870371,0.00189252,-0. 01875501,-0.01378791,0.00012764,0.02852604,0.03444937,-0.00077272,-0.0 3270607,-0.12375107,0.00252775,-0.04019595,0.60239001,-0.00125393,0.00 226810,0.00060839,0.00449119,-0.06560076,-0.00249302,0.00128592,0.0059 1257,0.00157817,0.00084763,-0.00230095,-0.00058636,0.00005113,-0.00148 250,0.00017080,0.00114796,-0.05805306,0.00459837,-0.00604131,0.1742375 7,0.02675678,-0.00145330,-0.01791090,0.04700168,0.00063962,-0.17571832 ,0.03021436,-0.00059058,0.06087343,0.02672331,-0.00043885,-0.05043150, -0.08761170,0.00264792,-0.02016463,0.01993437,0.00260736,-0.31497092,- 0.01909545,-0.00167009,0.65628980,0.00123855,-0.00084392,-0.00059430,- 0.02676701,-0.00190226,-0.01004860,-0.00058329,-0.00005277,0.00314547, -0.00090795,0.00007387,0.00023400,0.00188894,0.00052001,0.00191426,-0. 00013340,-0.00029731,-0.01068437,-0.15692992,-0.00111108,-0.03176101,0 .47599784,-0.00118938,-0.00414950,0.00075456,0.00038459,0.00374279,0.0 0046642,0.00156698,0.00674170,-0.00050863,-0.00079423,-0.00088146,-0.0 0042608,0.00030474,0.00681722,0.00102081,0.00112093,0.00185803,0.00015 774,-0.00130441,-0.07087323,-0.00162275,0.02377604,0.52886904,-0.00067 399,0.00040942,0.00021109,0.01022969,0.00053597,0.01512761,0.00377639, 0.00048277,-0.00240553,-0.00002061,0.00004518,-0.00041999,0.00273998,- 0.00049336,-0.00477088,-0.03082297,-0.00124749,-0.01389369,-0.03395842 ,-0.00125787,-0.10926594,0.00360013,0.00828540,0.45956100,-0.03232209, 0.01816080,0.01180422,0.00118534,0.00088616,0.00053914,-0.00000057,-0. 00035595,0.00049484,0.00003102,0.00006178,-0.00014564,0.00062025,-0.00 062751,-0.00120847,-0.00590970,0.00042956,-0.00048916,0.00338664,0.009 90614,-0.03070113,-0.08070187,-0.00096141,0.00620111,0.50714318,-0.000 34912,0.00414089,0.00500714,-0.00044343,0.00065139,-0.00008760,-0.0000 3145,-0.00011034,-0.00016722,0.00000468,0.00002346,-0.00022514,-0.0001 2555,0.00030076,-0.00011353,-0.00091063,0.00051722,-0.00031346,0.00100 092,-0.00044472,-0.00266518,-0.00083329,-0.08875176,0.02332210,0.02886 073,0.57989861,-0.00731068,0.00841323,0.00950112,0.00208249,-0.0000343 2,0.00124476,-0.00020449,-0.00006800,-0.00112716,0.00016902,0.00003712 ,0.00057091,0.00041615,-0.00017511,-0.00052272,-0.00046925,0.00065117, 0.00079166,-0.00847926,0.00535508,-0.01768058,0.00577781,0.02750823,-0 .14056784,-0.00296041,0.00481713,0.44057660,-0.16735747,-0.02478123,-0 .03743958,0.00165106,0.00107614,-0.00851004,0.00006321,0.00005226,0.00 184563,-0.00001647,-0.00023295,0.00060594,0.00025577,-0.00000939,-0.00 057703,-0.00053649,-0.00012423,-0.00004485,0.00032134,0.00045168,0.000 90272,-0.00175309,0.00017263,0.00974863,-0.12511067,0.03772799,0.03322 505,0.45254974,-0.02347838,-0.08596861,-0.00990581,0.00278377,0.000325 14,0.00041527,0.00007236,0.00068509,0.00103697,0.00011634,0.00020453,0 .00053823,0.00023269,0.00005310,-0.00024101,-0.00006854,-0.00017245,0. 00007296,-0.00000020,0.00066892,0.00015494,-0.00630421,0.00574774,0.00 093834,0.03607544,-0.11099516,-0.02712373,0.02780350,0.56165767,-0.037 88521,-0.01148941,-0.09962129,-0.03286523,-0.00694348,-0.01590706,0.00 185543,-0.00073287,-0.00598646,-0.00178545,0.00053610,0.00002813,0.000 21212,-0.00003610,0.00025534,-0.00018373,0.00026753,-0.00018305,-0.000 36806,-0.00066868,0.00307970,0.02613250,-0.01773619,-0.02345490,0.0327 4401,-0.02528811,-0.10335837,0.00044322,-0.03319381,0.58075739,0.00013 110,0.00604343,-0.03204361,-0.00600065,-0.00127607,-0.00008627,0.00056 947,-0.00022292,-0.00183246,-0.00036719,0.00013972,-0.00014658,-0.0000 6765,-0.00001288,0.00024848,0.00021433,0.00007504,-0.00005999,-0.00068 291,0.00000232,-0.00006203,-0.00400465,0.00392141,0.00154218,-0.000314 89,-0.00759381,0.02406937,-0.04783704,-0.00049939,0.00247841,0.0554631 6,-0.00087854,0.00062348,-0.00868351,-0.00149837,0.00067924,-0.0004599 5,0.00001380,0.00012748,-0.00060484,-0.00021257,-0.00006007,0.00008728 ,0.00011099,-0.00001751,-0.00002974,-0.00002537,-0.00005170,-0.0000938 6,0.00000835,-0.00005759,0.00021953,0.00238569,-0.00203210,-0.00052871 ,0.00006513,0.00445089,-0.01850553,-0.00052216,-0.06503064,0.05762098, 0.00086462,0.06548541,0.00009483,0.00260664,-0.01229967,-0.00307428,-0 .00050605,0.00119980,0.00044590,-0.00021735,-0.00070051,-0.00016973,0. 00008545,-0.00018373,-0.00005764,-0.00001243,0.00032999,-0.00009984,0. 00006666,-0.00000044,0.00024058,0.00006383,0.00060422,0.00241518,-0.00 307442,0.00024831,0.00105507,0.00410303,-0.01450230,0.00239125,0.05636 364,-0.29352861,-0.00127563,-0.06078593,0.32011885,-0.00795476,-0.0310 6043,0.00368389,0.00094880,0.00041101,0.00143009,-0.00028301,0.0003184 3,-0.00041792,-0.00004385,0.00001101,0.00022578,0.00023457,0.00000381, 0.00007788,0.00002202,-0.00004759,-0.00024981,-0.00017840,0.00002122,- 0.00000368,0.00109736,0.00039860,-0.00116152,0.00413878,0.02496135,-0. 00176816,-0.05702032,-0.04475346,0.00377064,-0.00030166,0.00002229,0.0 0022801,0.06526062,-0.00132557,-0.00555609,0.00064178,0.00012999,0.000 15333,0.00043177,-0.00014676,0.00006824,-0.00041104,-0.00003178,0.0000 2952,0.00011226,0.00015931,-0.00005528,0.00005954,-0.00007311,0.000004 55,-0.00018559,-0.00013972,0.00000671,-0.00036344,-0.00106487,0.000271 15,0.00163430,-0.00269547,-0.01995216,0.00059655,-0.04599110,-0.286956 37,0.02291031,-0.00119157,-0.00686578,0.00132033,0.04948285,0.31507558 ,-0.00242601,-0.01322156,0.00107949,0.00048415,-0.00040961,0.00100774, -0.00017688,0.00019884,-0.00008232,-0.00002973,0.00002664,0.00011144,0 .00002584,-0.00001305,-0.00013554,0.00007391,0.00010391,-0.00001703,-0 .00015190,0.00001198,-0.00019748,-0.00039169,-0.00156998,0.00091751,-0 .00238665,-0.01598572,0.00009571,0.00368591,0.02398899,-0.05489724,0.0 0603120,0.03212331,-0.00202809,-0.00560691,-0.02347467,0.05454780,0.00 109862,0.00122370,-0.00016732,0.00004111,0.00001573,-0.00007128,-0.000 00451,-0.00012542,-0.00001063,0.00003767,0.00002418,-0.00000303,-0.000 07891,-0.00002903,-0.00005713,0.00015774,0.00003843,0.00009102,0.00026 972,0.00057197,-0.00000559,-0.00090219,-0.00191900,0.00014496,-0.06647 126,-0.06315578,0.00010183,0.00370896,0.02413848,0.00011855,0.00067594 ,-0.00076022,-0.00023357,-0.00310271,0.00313440,0.00220582,0.07855506, -0.00135867,0.00047982,0.00022093,0.00036662,0.00010661,0.00034339,0.0 0017350,0.00000662,0.00016861,0.00014859,-0.00000589,-0.00012483,-0.00 027505,-0.00003585,0.00004274,0.00038803,0.00018168,0.00034804,-0.0007 8522,0.00022982,-0.00042013,-0.00254371,-0.01014048,0.00116415,-0.0634 9899,-0.27342769,0.00310907,-0.00295500,-0.02004878,-0.00044027,-0.000 03937,0.00054420,-0.00038904,0.00256303,-0.00088545,-0.00215856,0.0665 3109,0.30401650,-0.00092667,0.00048575,0.00068896,0.00000815,-0.000117 54,-0.00008934,-0.00019661,-0.00000514,-0.00000506,-0.00008028,-0.0000 1929,0.00015199,0.00031546,0.00001775,0.00004248,-0.00023465,-0.000348 96,-0.00039738,0.00123045,-0.00011002,0.00171343,0.00871102,0.03160419 ,-0.00261580,0.00009056,0.00173921,-0.05004058,-0.00299877,-0.01766711 ,0.00010935,-0.00077576,0.00030436,0.00036622,0.00260743,-0.00187518,- 0.00097835,-0.00186282,-0.00174980,0.05478509,-0.00151758,0.00228572,0 .00220766,0.00032952,0.00012615,0.00032342,-0.00013172,0.00000989,-0.0 0022808,0.00002463,-0.00002311,0.00017915,-0.00009808,0.00015915,-0.00 010346,0.00086603,0.00002379,0.00005742,-0.00052962,-0.00153098,0.0021 5466,0.00093400,0.00185296,-0.00902725,-0.15936075,-0.01278450,-0.0372 0739,-0.02725325,-0.00003972,-0.00747327,0.00081758,-0.00064818,-0.000 75946,0.00183379,-0.00118276,-0.00051579,-0.00958283,-0.00256726,-0.00 493976,0.50190791,0.00214579,-0.00269087,-0.00229003,-0.00037588,0.000 16361,-0.00026819,0.00013976,0.00004802,0.00020442,0.00003561,-0.00001 740,-0.00011009,-0.00031138,0.00006104,0.00007051,0.00080948,0.0000649 9,0.00033858,-0.00059232,-0.00059957,0.00205334,0.00866073,0.00045303, 0.00497313,-0.01404030,-0.08209896,-0.00719380,0.01723568,0.00275000,0 .00933814,-0.00068998,0.00061514,0.00013763,0.00071026,-0.00001192,0.0 0041636,-0.03004424,-0.00376320,-0.01476696,0.03137901,0.54607612,0.00 312775,-0.00316007,-0.00269225,0.00000019,0.00001383,-0.00082678,0.000 04792,-0.00004138,0.00030780,-0.00007160,0.00000765,-0.00008052,0.0001 6243,-0.00010202,-0.00043356,-0.00192412,0.00015790,0.00002122,0.00222 557,0.00144423,-0.00605011,-0.03242708,-0.00106260,-0.02110056,-0.0348 3330,-0.00582753,-0.09753820,0.01378010,0.00445745,0.01042303,0.001026 11,0.00049107,-0.00028085,-0.00015938,-0.00007150,0.00010630,-0.000197 90,0.00016602,-0.00023596,0.03017207,-0.03007876,0.47276057,-0.0006655 1,0.00118808,0.00076280,0.00009139,0.00001639,0.00026960,-0.00004660,- 0.00000566,-0.00005341,-0.00002504,-0.00000163,-0.00001845,0.00000618, 0.00002009,0.00032215,0.00009197,0.00009579,-0.00029976,-0.00019530,-0 .00022342,0.00009883,0.00190284,-0.00012098,0.00008389,-0.02651941,0.0 1751488,0.01254278,-0.00295924,-0.00194559,-0.00354007,0.00018524,-0.0 0017083,0.00002991,0.00003418,0.00027435,-0.00006395,0.00054375,0.0003 9382,0.00058577,-0.10927344,0.02652419,0.02589780,0.45557111,-0.000467 99,0.00077339,0.00021574,-0.00011624,-0.00003559,-0.00002322,0.0000094 4,-0.00002074,0.00004720,-0.00000851,-0.00000408,-0.00008702,0.0000076 9,0.00000068,0.00021060,-0.00020918,0.00003717,-0.00011760,0.00009269, 0.00013917,-0.00002125,0.00033306,-0.00028020,0.00034785,0.00083037,0. 00392455,0.00526604,-0.00208107,-0.00080822,-0.00085570,0.00010409,-0. 00005930,-0.00004482,-0.00005330,0.00025264,-0.00005021,-0.00123564,-0 .00065215,0.00020791,0.02333145,-0.10000948,-0.01747507,0.00576694,0.4 8982818,-0.00068870,0.00076699,0.00095995,0.00026309,-0.00003946,0.000 47035,0.00011509,0.00004628,-0.00014808,0.00007173,0.00000210,-0.00004 161,-0.00006577,0.00000962,0.00002880,-0.00005877,-0.00000632,-0.00004 784,0.00021218,-0.00042388,-0.00070436,0.00108726,0.00020771,0.0017903 7,-0.00548655,0.00874163,0.00957843,-0.00333284,-0.00102585,-0.0023517 1,0.00001261,-0.00015224,0.00004578,0.00018147,0.00001267,-0.00005707, -0.00006245,-0.00060408,0.00017497,0.01995378,-0.01784648,-0.08754567, 0.01148274,0.00199890,0.52710299,-0.00003915,0.00000465,-0.00009306,-0 .00039502,0.00012286,-0.00065890,-0.00013592,-0.00012728,0.00006957,0. 00003916,0.00004058,0.00010271,0.00002602,-0.00002936,-0.00043424,0.00 026406,-0.00026374,0.00078339,-0.00106415,0.00146803,0.00263871,-0.026 85953,0.00307774,-0.00838190,0.00068063,-0.00130197,-0.00020622,-0.000 11998,0.00027425,-0.00052030,0.00027140,-0.00010652,-0.00019635,0.0000 3183,-0.00004558,-0.00000521,-0.00023784,0.00000735,0.00008934,-0.0023 3159,-0.00567376,0.02578279,-0.08258789,-0.00409396,0.01002654,0.50902 009,-0.00004527,-0.00015027,0.00009915,0.00104795,0.00009758,0.0007656 0,0.00009613,0.00012954,-0.00042119,-0.00001826,-0.00002687,0.00020662 ,0.00019550,0.00001687,-0.00026656,0.00012635,0.00022866,-0.00000903,0 .00186986,-0.00135395,-0.00262892,0.01603044,0.00069865,0.00909238,-0. 00081208,-0.00000925,0.00040500,0.00011723,0.00014035,0.00012973,-0.00 008067,-0.00002047,0.00000922,0.00000389,-0.00006375,0.00001780,0.0000 2783,0.00015613,-0.00002863,0.00114922,0.00589611,-0.01516984,-0.00321 950,-0.08741742,0.02967627,-0.00965482,0.58729977,-0.00020660,0.000094 56,0.00025822,0.00091997,-0.00005066,0.00124756,0.00015911,0.00021931, -0.00033616,0.00001860,-0.00004876,0.00000879,-0.00014402,0.00007703,0 .00015135,0.00006225,0.00021510,-0.00072835,0.00243342,-0.00228948,-0. 00358279,0.01274604,0.00226618,0.01131733,-0.00010074,0.00074141,0.001 19102,-0.00029976,-0.00018816,-0.00045701,0.00006000,-0.00003194,-0.00 004880,-0.00001675,0.00005408,0.00005404,0.00013025,0.00010459,-0.0002 5321,0.00786133,-0.00025512,-0.02374494,0.00913690,0.02567490,-0.16307 823,-0.05152554,0.04081508,0.47917005,-0.00000034,0.00027503,-0.000211 14,-0.00074647,0.00117976,-0.00320799,-0.00108906,-0.00069034,0.000489 77,-0.00012431,0.00005693,0.00011188,-0.00026747,-0.00019714,0.0012757 4,-0.00056643,0.00086611,-0.00059384,-0.02779272,0.01408500,0.01108512 ,-0.11223396,0.03093427,0.02760619,-0.00189454,-0.00063468,0.00801005, 0.00031151,-0.00005737,-0.00111684,0.00046134,0.00006506,-0.00053592,- 0.00006573,0.00025238,0.00005141,0.00001897,0.00030373,-0.00047751,0.0 0090094,-0.00021025,-0.00046712,0.00367382,0.00316952,-0.00718904,-0.1 5273190,-0.00542046,-0.03665709,0.44141863,0.00041575,0.00021245,-0.00 018614,-0.00142079,-0.00037354,-0.00072252,-0.00045495,0.00000047,0.00 014556,-0.00021531,-0.00002290,0.00002918,-0.00000284,0.00003046,0.000 23343,-0.00048351,0.00075498,-0.00126394,0.00034159,0.00003196,0.00415 698,0.02899832,-0.10372891,-0.02174988,-0.00841296,0.00764729,0.002636 56,0.00024960,-0.00171539,0.00298005,-0.00076021,0.00085955,0.00074463 ,0.00008964,0.00054338,-0.00005923,-0.00055268,0.00024698,0.00067882,- 0.00061326,0.00008149,-0.00102097,0.01086115,0.00124601,0.00509768,-0. 00358274,-0.08302436,-0.00177277,0.04621989,0.56867123,-0.00041213,0.0 0014112,-0.00028005,-0.00332468,-0.00031155,-0.00326834,-0.00037100,-0 .00068754,0.00093042,-0.00026404,0.00002439,-0.00026314,0.00016489,-0. 00003745,0.00032127,-0.00161106,0.00049127,0.00015189,-0.00682715,0.00 935268,0.01243943,0.02781664,-0.02306776,-0.10541692,0.02278653,-0.016 08803,-0.01967463,-0.00101888,0.00242662,-0.00569022,0.00157693,-0.000 88932,-0.00076876,-0.00017601,0.00002561,0.00008899,-0.00024750,-0.000 49269,0.00175563,-0.00058099,-0.00056103,0.00151087,-0.02955147,0.0000 8770,-0.01961240,-0.03908294,-0.00316782,-0.09992949,-0.00179474,-0.03 169825,0.55518396,0.00029931,0.00002285,0.00003069,-0.00015716,-0.0001 3075,0.00006278,0.00014873,0.00003072,-0.00003364,0.00011646,-0.000035 88,-0.00004648,-0.00004687,-0.00001273,-0.00048393,-0.00174310,0.00028 283,0.00018833,0.00123513,-0.00049024,0.00010951,-0.00280569,-0.010454 74,0.02179559,-0.00375910,0.00345576,0.00074003,0.00054957,-0.00060145 ,0.00155759,-0.00050751,0.00030409,0.00032319,-0.00000700,0.00006450,- 0.00001888,0.00003457,0.00004488,-0.00033858,-0.00063475,0.00013122,0. 00010762,-0.00604796,-0.00092746,-0.00106972,0.00161469,0.01266144,-0. 03000507,-0.04921319,-0.01249574,0.02842745,0.06097875,-0.00007491,-0. 00002594,0.00002214,-0.00002073,0.00006394,-0.00024129,-0.00003246,-0. 00005025,-0.00001894,0.00001626,0.00005044,0.00011300,0.00016344,-0.00 006597,-0.00023794,0.00030117,-0.00030756,0.00092806,-0.00038520,0.000 41292,0.00067960,0.00189738,0.00658832,-0.01741096,0.00262680,-0.00163 003,-0.00094931,-0.00000278,0.00061277,-0.00091791,0.00028132,-0.00018 638,-0.00021771,-0.00007547,-0.00000416,0.00006682,0.00019941,0.000263 74,-0.00024892,0.00027535,-0.00005073,0.00022398,-0.00019929,0.0002390 6,-0.00039511,-0.00081738,0.00016115,-0.00228892,-0.01302565,-0.093324 37,0.09576609,0.01138189,0.09776997,-0.00024925,-0.00009559,-0.0001066 7,0.00019029,0.00007407,0.00005780,-0.00008666,0.00002343,0.00000112,- 0.00017637,0.00000197,-0.00004238,-0.00013775,0.00007967,0.00074569,-0 .00140427,0.00036374,-0.00122436,-0.00095570,-0.00025315,-0.00083047,0 .00280276,0.00691119,-0.01569583,0.00247932,-0.00315418,0.00025506,-0. 00041512,0.00072572,-0.00107198,0.00039723,-0.00024711,-0.00022300,0.0 0000114,-0.00006557,0.00000499,-0.00001857,0.00010981,0.00016423,0.000 35246,0.00014981,0.00070493,-0.00380421,-0.00087971,0.00062349,0.00072 133,0.00666300,-0.01530589,0.02953008,0.09535975,-0.25954567,-0.026884 53,-0.10425837,0.28450652,0.00004652,0.00001598,0.00003384,-0.00033326 ,-0.00021558,0.00020147,0.00014029,0.00000959,0.00020545,0.00014190,0. 00000483,-0.00015537,-0.00021981,-0.00005651,-0.00014053,0.00013981,-0 .00029720,-0.00005653,0.00203792,0.00044672,0.00011921,0.00536384,0.02 414873,0.00314548,0.00075844,0.00008695,-0.00114094,-0.00007042,0.0001 7914,-0.00004549,-0.00003889,-0.00010228,0.00002920,-0.00001472,-0.000 19657,0.00000413,0.00002899,-0.00044873,0.00005181,-0.00018559,0.00008 374,-0.00005521,0.00053097,-0.00055959,0.00104208,-0.01010269,-0.02900 771,-0.00297842,-0.06976686,-0.07075267,-0.00922686,-0.00151305,-0.003 50912,-0.00053113,0.07944130,-0.00006566,-0.00000204,-0.00002065,0.000 70160,0.00016634,0.00009665,-0.00021381,-0.00003501,-0.00025167,-0.000 04693,-0.00000479,0.00027786,0.00040226,-0.00005522,0.00008901,0.00008 675,0.00053691,0.00027287,-0.00141223,0.00057271,-0.00041748,-0.003066 95,-0.01716308,-0.00223169,-0.00041585,0.00010847,0.00086421,0.0000672 2,0.00021723,-0.00010405,0.00009183,0.00002811,-0.00007077,-0.00011093 ,0.00016835,0.00012475,0.00009284,0.00058702,-0.00060652,0.00012478,0. 00007265,-0.00007418,-0.00045794,-0.00046056,0.00027914,-0.00051803,0. 00067110,-0.00017036,-0.07084768,-0.27815541,-0.03197568,-0.00399577,- 0.01332251,-0.00124480,0.07594162,0.30526361,0.00000207,0.00002009,0.0 0001859,0.00020160,0.00021156,0.00001049,-0.00004937,-0.00004031,-0.00 008988,0.00001444,0.00006114,0.00005992,-0.00004122,-0.00010988,0.0000 0366,0.00000006,-0.00023534,0.00008288,-0.00085367,0.00073430,0.000449 26,-0.00442415,-0.01734472,-0.00267348,-0.00086844,-0.00097084,0.00116 081,0.00018316,0.00000641,-0.00005335,0.00002222,0.00007848,-0.0000397 1,-0.00004400,0.00021110,0.00001078,0.00029352,0.00039574,-0.00019506, -0.00009587,-0.00003958,-0.00027234,0.00041168,-0.00101093,0.00054953, -0.00440041,-0.01507604,-0.00178348,-0.00946006,-0.03195201,-0.0557115 3,0.00879085,0.02940846,0.00456216,0.01004851,0.03483123,0.05693651,0. 00007566,0.00003765,-0.00005996,-0.00045923,0.00002107,-0.00055482,-0. 00004719,-0.00008825,0.00020949,-0.00002196,0.00000716,-0.00009773,0.0 0002685,-0.00001730,0.00025028,-0.00018373,-0.00005921,0.00010860,-0.0 0059062,0.00088745,0.00152876,-0.00366777,-0.00167823,-0.00488267,0.00 041157,0.00005711,-0.00046783,0.00002759,-0.00006811,0.00006392,-0.000 03543,0.00002199,0.00006618,0.00000454,0.00000066,-0.00002034,-0.00003 764,-0.00007292,0.00008357,0.00092305,-0.00081990,0.00014555,-0.001141 59,0.00068659,0.00189270,-0.15853713,0.09425811,0.08509281,-0.02056617 ,0.01730203,0.01509240,0.00103905,0.00017785,-0.00018887,0.00101816,-0 .00062225,0.00064439,0.17277058,-0.00001089,0.00001329,-0.00000282,0.0 0004088,-0.00002323,0.00008739,0.00000031,-0.00003333,-0.00003103,-0.0 0000033,0.00000180,0.00002220,-0.00001888,-0.00001873,-0.00010129,0.00 007504,-0.00000779,-0.00000334,-0.00002223,0.00029426,-0.00019712,-0.0 0037765,0.00062742,0.00007926,0.00009063,-0.00003785,-0.00003609,-0.00 000531,0.00001329,-0.00000909,0.00001464,0.00000210,-0.00001696,-0.000 00590,0.00001170,0.00000426,0.00003040,0.00001347,-0.00002371,-0.00019 517,-0.00062187,0.00162523,-0.00805611,0.00535174,0.00538228,0.0951435 7,-0.13323052,-0.07334780,-0.00279165,0.00074471,0.00127875,0.00027303 ,-0.00021453,0.00019910,0.00007613,0.00070559,0.00051458,-0.10388780,0 .14104734,0.00002696,-0.00007694,-0.00009730,-0.00021417,0.00000309,-0 .00030002,-0.00005258,-0.00003798,0.00011038,-0.00001221,0.00000357,-0 .00001194,0.00000766,-0.00000720,0.00002039,-0.00000398,-0.00002858,0. 00009014,-0.00054211,0.00037808,0.00082526,-0.00276390,-0.00050581,-0. 00165076,-0.00055395,-0.00007694,-0.00044726,0.00016096,0.00004543,0.0 0023929,-0.00007951,0.00002000,0.00007019,0.00000117,-0.00000977,-0.00 001565,0.00010592,0.00004094,0.00007135,-0.00133632,0.00358177,-0.0054 3573,0.02157553,-0.01909916,-0.01593652,0.08490922,-0.07263083,-0.1140 4624,-0.01125856,0.01012432,0.00861702,0.00072611,0.00023445,0.0006866 0,0.00075428,-0.00010119,0.00061062,-0.09204122,0.07935044,0.12538657, -0.00001646,0.00001488,-0.00001959,0.00016798,0.00001718,0.00003712,-0 .00003656,-0.00003438,-0.00006554,-0.00003998,0.00000330,0.00005540,0. 00010183,-0.00002416,0.00007354,-0.00002999,0.00012996,-0.00003843,0.0 0004442,0.00043267,-0.00021067,0.00134832,-0.00163950,-0.00002091,-0.0 0024857,0.00019854,0.00001594,-0.00000122,-0.00005158,0.00007029,-0.00 001306,0.00001618,0.00001673,-0.00001802,0.00004583,0.00001663,0.00014 340,0.00013305,-0.00010083,-0.00008661,-0.00111108,-0.00000095,-0.0016 6618,-0.00247814,0.00007178,-0.07772974,-0.07731053,0.00328705,-0.0122 2389,-0.02946800,-0.00134923,0.00134983,0.00037814,0.00030791,-0.00507 245,0.00020581,-0.00276059,0.00835054,0.02029865,-0.00075032,0.0843555 2,0.00000297,0.00002018,0.00000132,-0.00006115,0.00001507,-0.00001858, 0.00000431,-0.00002466,0.00004446,0.00001576,0.00000909,-0.00003099,-0 .00001023,-0.00001407,0.00008104,0.00000624,0.00001796,-0.00001289,0.0 0000092,0.00023811,0.00008027,0.00021587,0.00034673,-0.00000027,-0.000 06222,0.00018523,-0.00005309,0.00000035,-0.00003513,0.00001547,-0.0000 1927,0.00000482,0.00001617,-0.00001999,0.00003635,0.00000460,0.0001948 1,0.00002268,-0.00006051,0.00028435,-0.00038839,-0.00085889,-0.0026024 7,-0.01231555,0.00054937,-0.07785145,-0.26832766,0.00147829,-0.0002955 1,-0.00096388,-0.00060259,-0.00023136,0.00069952,-0.00060023,0.0001224 0,0.00142969,-0.00018573,-0.00619204,-0.01755641,0.00013026,0.08716590 ,0.29309837,0.00001332,-0.00001101,-0.00002305,0.00002571,0.00001224,- 0.00003200,-0.00000472,-0.00001392,-0.00000107,-0.00001574,0.00000417, -0.00000444,0.00003846,0.00000017,0.00008572,-0.00004248,0.00006255,-0 .00000863,0.00011287,0.00011006,-0.00005808,0.00081175,0.00003418,0.00 005215,0.00001140,-0.00001194,-0.00013178,0.00003664,-0.00000932,0.000 07357,-0.00002035,0.00000637,0.00002628,0.00001437,-0.00002393,-0.0000 0297,-0.00011790,-0.00006327,-0.00006203,-0.00035957,0.00157004,0.0008 3449,0.01030190,0.03060762,-0.00255387,0.00324510,0.00058505,-0.048823 09,-0.00671810,-0.01597662,-0.00142113,0.00052089,-0.00041705,0.000441 81,-0.00366700,0.00027693,-0.00074391,-0.00648890,-0.01565818,0.000120 49,0.00117903,-0.00304844,0.05641980,0.00002229,0.00001139,0.00007853, -0.00003706,-0.00003160,0.00008598,0.00000141,-0.00000043,-0.00003611, -0.00000258,-0.00000523,-0.00000625,-0.00000868,0.00001356,-0.00004728 ,-0.00005363,-0.00004935,-0.00002828,0.00003980,0.00001164,-0.00010615 ,-0.00038528,0.00009232,0.00019581,0.00117113,0.00084305,0.00010801,0. 00000310,0.00017962,-0.00019188,0.00004875,-0.00001818,-0.00002877,-0. 00005529,-0.00016695,0.00001376,-0.00069710,0.00100412,0.00042702,0.00 674639,0.02436944,-0.00207221,-0.08256234,-0.01500912,-0.00113704,-0.0 0006698,-0.00442698,0.00227220,0.00063810,0.00105424,0.00055655,-0.000 20659,-0.00041356,-0.00006092,-0.00019565,-0.00043439,-0.00101140,0.00 003663,-0.00069122,0.00019063,0.00020020,-0.00024966,0.00050704,0.5862 8355,-0.00010727,0.00014405,0.00007398,0.00000424,-0.00000301,-0.00001 095,-0.00001863,-0.00000220,-0.00000373,-0.00000364,-0.00000018,0.0000 1217,-0.00000336,0.00000255,-0.00003188,0.00000031,-0.00000687,-0.0000 3010,-0.00006245,0.00002303,0.00000370,-0.00006024,-0.00033047,-0.0000 3755,0.00003463,0.00107537,0.00015970,-0.00058304,-0.00024813,-0.00030 845,0.00002690,-0.00001103,-0.00000227,0.00010882,-0.00004224,-0.00004 831,0.00033768,-0.00104188,0.00000868,0.00151255,-0.02149722,-0.002780 40,-0.01665372,-0.15952358,0.00537195,-0.00262859,-0.01586467,0.008150 60,0.00056724,0.00068463,0.00048752,-0.00050832,-0.00014002,-0.0003033 8,-0.00022404,-0.00079499,0.00016157,0.00037136,0.00088335,-0.00158358 ,0.00063990,0.00062374,0.00042798,-0.01515107,0.45835698,-0.00003891,0 .00002561,-0.00008363,-0.00004166,0.00001474,-0.00011088,-0.00004978,- 0.00001750,0.00002474,-0.00002469,-0.00000554,0.00002031,0.00000810,0. 00001013,-0.00003438,0.00006092,-0.00001382,-0.00005179,-0.00009328,0. 00002483,0.00016735,0.00009529,-0.00000382,-0.00058164,0.00043736,0.00 091456,-0.00024611,-0.00034165,-0.00038409,0.00025934,0.00002220,-0.00 000137,-0.00004442,0.00013050,-0.00010492,-0.00011449,-0.00027701,-0.0 0086190,0.00052907,-0.00355223,-0.01354928,0.00102848,-0.00097765,0.00 285316,-0.08283524,0.00759031,0.03332881,-0.00377956,0.00046668,0.0004 9932,-0.00000639,-0.00004029,0.00002254,0.00023726,-0.00025819,0.00073 515,-0.00056458,-0.00026494,0.00041170,0.00130967,0.00017188,0.0037027 4,-0.00622626,0.00232998,0.00270039,0.58762934,0.00000134,0.00000469,- 0.00002657,0.00000761,0.00000487,-0.00002535,-0.00000362,-0.00000149,0 .00000711,-0.00000457,0.00000002,0.00000455,0.00000148,-0.00000096,-0. 00001149,0.00001526,0.00000909,0.00000780,0.00001268,-0.00000724,0.000 00049,0.00013227,-0.00011240,-0.00003936,0.00001575,0.00015149,-0.0000 0060,-0.00000657,-0.00000597,0.00003883,-0.00000857,0.00002359,0.00002 453,0.00001530,-0.00002146,0.00000228,-0.00003294,-0.00014931,-0.00011 967,0.00010071,0.00014592,-0.00028283,-0.00224460,-0.00111391,0.005534 00,-0.00021400,-0.00142487,-0.00030386,-0.00014079,-0.00032311,-0.0003 2174,0.00012250,0.00022663,0.00006570,0.00022675,0.00034182,0.00028381 ,0.00017722,-0.00000826,-0.00046348,0.00031264,-0.00039674,0.00036502, -0.05265720,-0.01020333,0.02817119,0.05211149,0.00003219,-0.00000574,- 0.00000521,0.00001881,-0.00001123,0.00006109,0.00001036,0.00000366,-0. 00002772,0.00001156,0.00000087,0.00000443,-0.00000411,-0.00000181,-0.0 0002571,-0.00001054,-0.00000434,0.00001840,0.00002669,-0.00002421,-0.0 0011149,-0.00012780,0.00017456,0.00010325,0.00016894,-0.00017243,-0.00 009954,0.00006315,0.00002819,0.00005142,0.00005488,-0.00001401,-0.0000 6682,-0.00001855,0.00001305,0.00000272,0.00013883,0.00002879,0.0001053 8,-0.00000569,0.00142878,0.00089190,-0.00327709,-0.00785884,0.03229373 ,-0.00161757,-0.00653844,-0.00200315,-0.00056667,-0.00006489,-0.000384 57,0.00013419,0.00008764,0.00005011,0.00021635,0.00015894,0.00006823,- 0.00012980,0.00014627,-0.00010836,-0.00011060,-0.00103566,0.00208127,- 0.01022047,-0.07572961,0.07790551,0.01207047,0.08221875,0.00000012,0.0 0002864,-0.00001201,-0.00004273,0.00000260,-0.00006611,0.00000477,-0.0 0000438,0.00003368,-0.00001365,-0.00000101,-0.00002065,0.00001241,-0.0 0000061,0.00006368,-0.00001549,0.00001317,-0.00001360,0.00004038,0.000 02767,0.00007202,0.00012818,-0.00008712,-0.00013560,-0.00006752,0.0002 1268,0.00013576,0.00000468,0.00000284,-0.00003728,-0.00003220,0.000018 90,0.00006225,0.00000137,-0.00001204,0.00000427,-0.00008157,-0.0000281 4,-0.00011637,0.00064353,0.00020581,-0.00033444,-0.00006733,0.00057727 ,0.00084354,0.00020242,0.00052999,0.00091009,0.00016337,-0.00028156,0. 00004443,0.00000948,0.00012849,-0.00001502,0.00019883,0.00014676,0.000 18745,-0.00022980,-0.00015242,0.00023954,-0.00015088,0.00005098,-0.000 18184,0.02877830,0.07953045,-0.28362364,-0.03150056,-0.08516981,0.3104 3807,0.00003843,0.00000297,0.00002910,-0.00001282,-0.00000691,0.000020 17,0.00002305,0.00000203,0.00000315,0.00000668,-0.00000101,-0.00002667 ,-0.00000253,0.00000007,0.00007252,-0.00004128,-0.00000466,-0.00000240 ,0.00005616,-0.00000049,-0.00000642,0.00002277,-0.00002676,0.00018431, -0.00033086,-0.00051329,0.00014175,0.00014364,0.00016760,-0.00006324,- 0.00000811,-0.00000874,-0.00000241,-0.00008206,0.00008136,0.00003901,0 .00033286,0.00040789,-0.00001159,-0.00016837,-0.00168901,-0.00026592,0 .00595989,-0.00248531,-0.00232569,0.00023324,-0.00011289,0.00009898,-0 .00010155,-0.00004153,-0.00031651,0.00004262,0.00009617,-0.00001488,-0 .00010517,0.00015947,0.00004462,0.00030546,0.00014113,-0.00028790,0.00 015672,-0.00005808,-0.00018190,-0.21327288,0.10352500,0.08400962,-0.00 203419,0.00051691,0.00044097,0.23025291,0.00001390,-0.00004481,-0.0000 6557,0.00001014,0.00000955,-0.00004173,-0.00001721,-0.00000318,0.00001 088,-0.00000302,-0.00000060,0.00001781,0.00000067,0.00000046,-0.000033 46,0.00005124,0.00000432,0.00000828,-0.00007927,0.00000814,0.00010233, -0.00000676,0.00003890,-0.00019606,-0.00098040,-0.00022186,-0.00025120 ,0.00016304,0.00009168,0.00012742,-0.00001461,0.00000114,-0.00000229,- 0.00002415,0.00007040,0.00000834,0.00011454,0.00026193,0.00003675,-0.0 0336213,-0.00557039,0.00183095,0.02583517,-0.01845137,-0.01378620,0.00 102085,0.00108985,-0.00161626,0.00001282,0.00002015,0.00014844,0.00001 896,0.00000427,0.00003973,0.00003493,-0.00001390,0.00002730,-0.0004961 1,0.00017294,0.00113839,-0.00035204,0.00044469,-0.00008548,0.10184905, -0.11045135,-0.05116011,-0.00917451,0.00547798,0.00355760,-0.11105543, 0.12274934,0.00000171,-0.00001391,-0.00000347,0.00002100,0.00000101,0. 00001111,-0.00000037,0.00000186,-0.00000315,0.00000085,0.00000004,0.00 000569,-0.00000410,-0.00000075,-0.00001815,0.00000631,-0.00000015,0.00 001001,-0.00000134,-0.00000419,-0.00001683,0.00005344,-0.00014457,0.00 006320,-0.00018176,-0.00000978,0.00014377,0.00010869,0.00013544,-0.000 04173,-0.00001804,0.00000797,0.00002171,-0.00005111,0.00003090,0.00003 297,0.00016168,0.00014701,-0.00012254,-0.00057086,0.00052635,0.0001493 1,-0.00150660,0.00031416,-0.00059719,-0.00089243,0.00074643,0.00076223 ,-0.00004766,-0.00009332,-0.00020879,0.00000479,0.00005593,-0.00003001 ,-0.00001020,0.00004713,-0.00000929,0.00018652,0.00011906,0.00006695,- 0.00005053,-0.00013010,0.00002993,0.08226230,-0.05130152,-0.09099478,0 .02516973,-0.01574747,-0.01203018,-0.09141398,0.05562907,0.09455114,0. 00004713,-0.00004118,-0.00003249,-0.00000591,0.00000159,-0.00003344,-0 .00000174,0.00000055,0.00001887,-0.00000570,0.00000273,-0.00000387,0.0 0001144,-0.00000486,0.00003086,0.00001992,0.00001343,-0.00001042,0.000 02418,0.00001462,0.00005258,0.00025063,0.00012051,-0.00007536,-0.00087 889,0.00026924,0.00022071,0.00023950,0.00014225,0.00007991,-0.00004120 ,0.00000822,0.00004274,-0.00004953,0.00007791,0.00002353,-0.00105899,0 .00175482,0.00037770,-0.00032422,0.00004681,0.00040717,-0.00381198,-0. 00117410,-0.00177079,-0.00024614,-0.00023864,-0.00085361,-0.00030568,- 0.00036158,-0.00097638,0.00016300,0.00042187,0.00008739,0.00072620,0.0 0110744,0.00000670,-0.00014755,-0.00001388,0.00001862,0.00003920,0.000 01917,0.00018258,-0.22877419,-0.05320139,-0.11224212,0.00439951,0.0021 0257,0.00261109,-0.01997813,-0.00645116,-0.01437264,0.24981023,0.00006 174,-0.00002249,-0.00000271,-0.00005396,-0.00000338,-0.00003910,0.0000 3033,-0.00000151,0.00003836,-0.00000681,-0.00000139,-0.00005123,0.0000 0854,-0.00000527,0.00014276,-0.00005844,0.00000998,-0.00001387,0.00014 754,0.00002599,0.00006395,0.00029488,-0.00014175,0.00011392,0.00011208 ,-0.00102476,-0.00020531,0.00033142,0.00035877,-0.00004174,-0.00005424 ,0.00000018,0.00006396,-0.00015190,0.00011306,0.00006413,0.00143184,-0 .00023476,-0.00033809,-0.00062176,0.00149822,-0.00011864,-0.02786473,- 0.00672516,-0.01847046,-0.00038759,0.00100960,-0.00077005,0.00002785,- 0.00077640,0.00035110,0.00016260,0.00040465,0.00000792,0.00050202,-0.0 0000092,0.00145812,-0.00000026,-0.00001382,0.00022939,0.00017038,0.000 16532,-0.00016811,-0.05264262,-0.06323543,-0.03276543,0.00938698,0.002 14459,0.00435024,0.01236888,0.00408559,0.01004503,0.05688219,0.0687306 3,0.00002871,-0.00003899,0.00005039,0.00001436,-0.00000886,0.00006985, 0.00002202,0.00000823,-0.00001257,0.00001628,0.00000296,-0.00001246,-0 .00000859,-0.00000419,0.00003125,-0.00001999,-0.00001198,0.00000762,0. 00002797,0.00000242,-0.00003258,-0.00005767,0.00009705,0.00028399,-0.0 0069851,-0.00104270,0.00025037,0.00028037,0.00028134,-0.00014384,-0.00 001847,-0.00002585,0.00000095,-0.00010591,0.00015092,0.00005452,0.0008 4657,0.00046698,0.00009240,-0.00076649,-0.00004629,-0.00000652,0.00203 063,-0.00053800,0.00028665,0.00027578,-0.00007934,0.00000428,-0.000268 92,0.00112389,-0.00096907,0.00011845,-0.00000238,-0.00001268,-0.000230 65,0.00141840,-0.00126361,0.00007895,-0.00004779,-0.00002461,-0.000077 39,-0.00019988,0.00009203,-0.11264212,-0.03324800,-0.12007020,-0.02697 142,-0.00762652,-0.01542276,0.01161963,0.00462611,0.00790926,0.1257646 7,0.03437177,0.12822814,-0.00011079,-0.00002578,-0.00005888,0.00020068 ,0.00001222,0.00007327,-0.00006685,0.00000392,-0.00008472,0.00001294,- 0.00000046,0.00014791,-0.00002759,0.00000778,-0.00046452,0.00026667,-0 .00003828,0.00016179,-0.00028970,-0.00011762,0.00002389,-0.00009136,0. 00034067,0.00008970,-0.00136550,0.00096792,0.00125234,-0.00030715,0.00 011146,-0.00003670,-0.00000756,-0.00000648,-0.00011061,-0.00001433,0.0 0002084,-0.00000231,0.00021843,-0.00000156,0.00011710,-0.03741614,0.00 627920,-0.00398155,-0.11718869,-0.02626549,-0.04034384,0.00522250,0.00 272500,-0.00346292,-0.00016072,-0.00126446,0.00298886,0.00099331,-0.00 018629,0.00082113,-0.00008059,0.00012104,-0.00016447,-0.00011176,0.000 57457,0.00171769,0.00063307,-0.00072626,0.00098072,-0.00860902,-0.0111 3746,-0.00421567,0.00028775,0.00026392,-0.00083039,0.00005890,0.002484 60,0.00159209,-0.00005598,0.00086073,0.00067744,0.51756406,0.00020676, -0.00032611,-0.00016505,-0.00000914,0.00000049,-0.00004335,0.00001148, 0.00000707,0.00001308,0.00000499,-0.00000604,0.00000478,0.00000226,0.0 0001150,-0.00000947,0.00000148,-0.00003323,0.00003203,0.00003945,-0.00 006035,-0.00001318,-0.00025293,0.00042023,-0.00011794,0.00203537,-0.00 302719,-0.00214469,0.00095067,0.00047846,0.00062387,-0.00002243,0.0000 1071,0.00003154,0.00001386,-0.00009027,0.00003493,-0.00040055,-0.00010 133,-0.00020096,0.01919627,0.00513641,0.00498442,-0.02134153,-0.084877 25,-0.01166323,0.00785023,0.00161613,0.00273050,-0.00047196,-0.0014807 3,0.00242598,0.00067411,0.00008971,0.00047149,-0.00019705,-0.00005520, 0.00000064,-0.00029411,-0.00023548,-0.00092666,0.00111435,-0.00070892, 0.00222691,-0.03133625,-0.01150342,-0.01813916,-0.00043916,0.00078780, 0.00041780,0.00036608,-0.00018749,-0.00122505,-0.00049385,-0.00724656, 0.00029710,0.02682964,0.57762628,0.00034171,-0.00037712,-0.00038482,-0 .00002770,0.00000390,-0.00005177,-0.00001919,-0.00001050,-0.00001009,- 0.00001482,-0.00000028,0.00001068,0.00000201,0.00000779,0.00002545,-0. 00002630,0.00002039,-0.00007397,-0.00003086,0.00001180,-0.00012572,-0. 00010476,-0.00011269,-0.00055040,0.00224233,-0.00137533,-0.00399392,0. 00105853,0.00027247,0.00128334,0.00016704,0.00006602,-0.00019803,-0.00 000276,-0.00006354,-0.00003315,-0.00005239,0.00012322,0.00007336,0.004 09859,0.00421979,0.00752112,-0.03374102,-0.01368809,-0.10448639,-0.027 90459,-0.00289646,-0.01966791,0.00221514,0.00138841,-0.00459716,-0.001 34176,-0.00006668,-0.00068586,-0.00003000,-0.00013889,-0.00009426,0.00 020174,-0.00061098,0.00067576,-0.00075044,-0.00111548,0.00116202,-0.00 076306,-0.00536115,0.00139442,0.00099107,0.00115222,-0.00033757,-0.000 61562,-0.00012939,-0.00010549,0.00097422,0.00229043,0.00054013,-0.0011 2749,-0.02675707,0.43582231,-0.00007799,-0.00004193,0.00005295,0.00004 754,0.00001487,-0.00005890,-0.00002118,-0.00000345,0.00003518,-0.00001 204,-0.00000149,0.00000558,0.00000353,0.00000162,0.00001805,-0.0000086 1,0.00001539,-0.00004281,-0.00001584,0.00003425,0.00005830,0.00008186, -0.00010323,-0.00024889,0.00064195,0.00135441,-0.00004389,0.00018197,0 .00000727,0.00000970,-0.00016154,-0.00002193,0.00008417,-0.00003850,0. 00001486,-0.00003088,0.00024181,0.00003123,0.00011799,-0.01580771,0.00 326861,-0.01720561,0.00763467,0.00298840,-0.01438149,-0.00462428,-0.00 016925,-0.00058136,0.00037522,0.00049392,-0.00134945,-0.00042687,0.000 03741,-0.00025671,-0.00001797,-0.00004293,0.00002235,0.00000505,-0.000 10945,0.00033682,-0.00005030,0.00011361,0.00002950,-0.00056623,0.00023 073,-0.00019973,0.00014593,-0.00037335,-0.00006111,-0.00007057,-0.0000 9734,0.00003481,0.00001451,-0.00008280,-0.00011522,-0.07803038,-0.0078 3128,0.01091349,0.43771145,-0.00003731,-0.00002479,0.00003367,0.000009 53,0.00000244,0.00000327,-0.00000905,-0.00000104,0.00000415,-0.0000013 2,-0.00000267,0.00000545,-0.00000101,0.00000045,0.00000391,0.00001849, -0.00000836,-0.00002495,0.00000540,0.00000531,0.00008831,0.00015911,0. 00020256,-0.00001029,-0.00035384,-0.00020031,0.00041143,0.00003044,0.0 0019575,0.00011969,-0.00004887,-0.00021584,-0.00001927,-0.00003988,0.0 0004832,-0.00011294,0.00023242,0.00019573,0.00020910,0.01093644,-0.000 22597,0.00379225,0.00094097,0.00331417,-0.01350403,-0.00129779,-0.0011 4139,0.00007712,0.00023556,0.00068844,-0.00050083,-0.00023439,0.000018 11,-0.00011633,0.00012501,-0.00003663,0.00008766,0.00003706,0.00002272 ,-0.00002901,0.00013130,0.00059026,-0.00016472,0.00044664,0.00060608,- 0.00074040,-0.00064825,-0.00052955,-0.00048096,0.00006785,0.00007892,- 0.00007897,0.00001668,0.00007334,0.00035571,-0.00842770,-0.08343798,0. 01005755,0.01616990,0.60015293,-0.00009842,-0.00002834,0.00016318,0.00 007942,0.00002233,-0.00009958,-0.00000491,0.00000365,0.00007643,-0.000 01025,-0.00000214,-0.00001927,0.00002025,-0.00001887,-0.00000458,-0.00 018499,0.00000677,-0.00002023,0.00024517,0.00015745,-0.00040794,-0.001 32235,-0.00028546,-0.00035508,0.00145904,0.00159466,-0.00431761,0.0007 4550,-0.00007546,-0.00053342,-0.00010734,-0.00011141,0.00044714,-0.000 05060,0.00003044,0.00001863,0.00012163,-0.00006022,0.00005626,-0.02893 960,0.00290135,-0.00986830,-0.00532331,0.00125871,-0.03252317,-0.00276 962,-0.00187502,-0.00064319,0.00032143,0.00025253,-0.00060332,-0.00020 777,-0.00001421,-0.00014658,-0.00002354,-0.00000535,-0.00003942,0.0000 1424,-0.00001321,-0.00009449,-0.00000152,-0.00000200,0.00032869,-0.000 15939,-0.00094480,0.00053482,-0.00000444,-0.00045904,-0.00056978,-0.00 001779,0.00002193,-0.00005959,0.00022266,0.00061064,-0.00006321,0.0200 0823,0.01088918,-0.14551007,0.07972001,0.00506379,0.49407598,0.0004087 2,-0.00000659,-0.00020347,-0.00004195,-0.00002442,-0.00016492,0.000071 84,0.00000313,0.00007401,-0.00001169,0.00000770,-0.00009479,0.00006794 ,-0.00006772,0.00002699,-0.00067819,0.00000717,-0.00000502,0.00081469, 0.00059478,-0.00174129,-0.00558144,-0.00148888,-0.00072603,0.00081877, 0.00795115,-0.02697971,0.00065930,-0.00046059,-0.00072103,-0.00045571, 0.00034847,-0.00042687,-0.00003603,0.00022700,0.00002734,0.00061711,-0 .00009621,0.00019199,-0.07484047,-0.00206011,-0.00853357,-0.00108723,- 0.00378372,0.01477246,-0.00368872,0.00172539,0.00063816,-0.00039611,0. 00026475,-0.00039161,0.00005343,-0.00006165,-0.00013496,0.00006308,-0. 00002832,-0.00000176,0.00003857,-0.00006653,0.00137539,0.00006062,0.00 009554,-0.00014429,-0.00045961,0.00060466,-0.00029034,0.00049927,0.000 12750,0.00037337,-0.00001310,-0.00010476,0.00037344,0.00003597,0.00000 031,-0.00011615,-0.02051580,0.00601801,0.01435542,-0.15411280,0.013798 62,-0.00874385,0.46335553,0.00014597,0.00013241,-0.00025193,-0.0000830 9,-0.00006025,0.00004809,0.00002615,-0.00004358,-0.00002002,-0.0000006 0,0.00000789,-0.00002608,-0.00001998,-0.00004566,0.00001689,-0.0000066 8,0.00000549,-0.00001398,0.00000471,0.00052790,-0.00010395,-0.00056443 ,-0.00034638,0.00020112,0.00216362,-0.00079712,-0.00374706,-0.00040130 ,-0.00021473,0.00071027,0.00016418,0.00069241,-0.00006388,0.00002672,- 0.00017217,0.00033616,-0.00016352,0.00032902,-0.00107390,-0.00175845,- 0.08572823,0.01987879,0.00224800,0.00585768,-0.01933281,0.00271159,-0. 00229012,-0.00070913,0.00014406,-0.00004495,0.00014820,-0.00003033,0.0 0001160,-0.00001249,-0.00006851,-0.00002414,-0.00004446,0.00030217,0.0 0075641,-0.00118568,0.00016110,0.00037895,-0.00021364,0.00031450,0.000 50754,-0.00102758,0.00049345,-0.00146598,-0.00091433,-0.00011445,0.000 02186,0.00024445,-0.00003602,0.00000333,-0.00000087,0.00115471,-0.0011 7674,-0.00398287,0.00784831,-0.08161517,-0.00006913,0.02532023,0.59433 775,0.00036458,-0.00034053,-0.00041231,-0.00008369,-0.00002131,0.00002 257,-0.00003031,-0.00001027,-0.00004728,-0.00001264,-0.00000174,0.0000 5526,0.00003405,0.00000531,-0.00006939,0.00010376,0.00000084,0.0000048 9,0.00020389,-0.00000238,0.00028847,-0.00020940,-0.00014062,0.00109552 ,-0.00476863,0.00167996,-0.00899860,-0.00004178,0.00001324,0.00159637, -0.00021271,0.00033709,-0.00030281,-0.00000501,-0.00004029,0.00003090, 0.00116200,0.00010087,0.00111270,-0.00374152,0.02206208,-0.15939922,0. 00795633,-0.00152638,-0.03111333,0.00221241,-0.00299260,-0.00070426,0. 00015667,-0.00007575,0.00031697,-0.00004696,0.00004374,0.00005783,-0.0 0001541,0.00002257,-0.00000251,-0.00007691,0.00033852,-0.00072421,0.00 005120,0.00005913,0.00031433,-0.00013201,-0.00099064,0.00070706,0.0000 5661,-0.00059900,-0.00114392,0.00009588,0.00080360,-0.00015306,0.00004 484,0.00003131,-0.00015813,0.02352281,-0.00411217,0.00494988,-0.004516 84,0.00155905,-0.07173947,-0.07901210,0.04187812,0.48549358,-0.0000396 4,-0.00008562,0.00004520,0.00002515,0.00000498,0.00000118,-0.00001449, 0.00001069,-0.00000017,-0.00000448,-0.00000013,0.00001569,0.00001068,0 .00000333,-0.00001183,0.00001442,0.00000513,-0.00000222,-0.00000680,-0 .00005021,0.00006256,0.00012648,0.00018080,-0.00005390,0.00048491,0.00 073911,0.00038731,0.00017214,0.00018553,-0.00004895,-0.00008658,0.0000 3278,0.00010723,0.00002956,-0.00004694,-0.00000625,0.00032180,-0.00017 698,0.00033237,0.00330089,0.00595961,-0.00128757,-0.00030044,-0.000382 81,0.00006691,0.00019965,0.00018881,0.00007833,-0.00002789,-0.00006784 ,0.00007119,0.00001539,0.00001761,0.00002069,0.00003394,0.00001653,0.0 0002117,-0.00003531,-0.00005196,0.00000662,-0.00004668,0.00004475,-0.0 0006306,0.00038389,-0.00065998,0.00080485,-0.00043679,0.00094139,-0.00 006026,-0.00002902,0.00006942,-0.00039554,0.00004725,0.00009681,-0.000 09404,-0.00202596,-0.00002611,-0.00213557,-0.01742334,-0.02349256,0.00 668662,-0.11330914,-0.10772820,0.03591420,0.12505573,0.00010940,0.0000 1183,-0.00013041,-0.00004474,-0.00001120,0.00005616,0.00000094,-0.0000 0122,-0.00004930,0.00000671,0.00000445,0.00000986,0.00000501,-0.000005 67,0.00001153,0.00003514,-0.00000388,-0.00001524,-0.00005486,0.0000109 7,0.00006580,0.00017356,0.00018483,-0.00002084,-0.00074050,0.00066303, -0.00035583,0.00003725,-0.00006336,0.00060603,0.00024711,-0.00027442,- 0.00037893,-0.00007401,0.00018399,-0.00021526,0.00072816,0.00019583,0. 00059282,-0.00238244,-0.00715614,0.00311119,0.00032442,-0.00035499,0.0 0007038,-0.00017962,0.00003126,0.00003187,-0.00005770,-0.00001697,-0.0 0006766,0.00002413,-0.00000750,0.00001193,0.00002217,0.00002777,0.0000 1923,0.00000997,0.00000877,0.00010883,0.00004242,0.00008745,-0.0000103 0,0.00040225,-0.00072245,-0.00021311,0.00068359,-0.00047544,-0.0011089 7,0.00005150,0.00016008,-0.00022528,-0.00000820,0.00001120,-0.00000543 ,0.00095559,0.00000219,-0.00004358,0.00504382,0.00550619,-0.00258869,- 0.10850130,-0.22455325,0.05397195,0.11480084,0.24415908,-0.00006992,0. 00004304,0.00003883,-0.00001452,0.00000066,-0.00001899,-0.00000329,0.0 0000520,0.00001364,-0.00000842,-0.00000273,-0.00000523,-0.00000357,0.0 0001774,0.00000319,-0.00000526,0.00000762,0.00000223,-0.00001310,-0.00 013774,0.00001959,0.00018332,-0.00007420,-0.00012290,0.00097935,0.0004 8791,0.00228727,-0.00029772,-0.00007297,-0.00006211,-0.00015271,0.0001 5543,0.00012912,0.00013357,-0.00012716,0.00002197,-0.00051877,-0.00067 426,-0.00018130,0.01569371,0.02919325,-0.00774043,-0.00024691,0.000987 56,0.00089708,0.00005640,-0.00017299,-0.00013818,0.00004333,0.00004016 ,0.00013344,-0.00001282,-0.00001385,-0.00000297,-0.00002960,-0.0000423 3,-0.00005481,0.00001465,-0.00017122,-0.00018577,-0.00007524,-0.000223 04,0.00017654,0.00012029,-0.00012338,-0.00057014,0.00062574,-0.0009091 7,-0.00013907,-0.00006519,-0.00017034,0.00026086,-0.00000294,-0.000063 55,-0.00005641,-0.00014120,-0.00031970,-0.00091124,-0.00366999,-0.0035 4781,0.00069871,0.03652285,0.05399642,-0.06787360,-0.03717627,-0.06187 428,0.07199770,-0.00005489,-0.00002759,0.00003008,0.00004242,0.0000060 7,-0.00001562,-0.00000580,-0.00000312,0.00002406,0.00000151,-0.0000026 5,0.00000365,-0.00000224,-0.00000165,-0.00001905,-0.00000188,-0.000002 87,0.00000586,0.00003234,0.00001141,0.00000730,-0.00005679,0.00023397, -0.00000155,0.00031184,-0.00040733,-0.00009760,-0.00018370,0.00003547, -0.00003898,-0.00050975,-0.00000734,-0.00040265,-0.00000955,0.00001335 ,0.00006052,0.00009533,0.00010200,0.00004814,0.00165151,-0.00574390,-0 .00247421,-0.00060665,0.00017359,-0.00074535,0.00038486,-0.00000999,-0 .00001740,-0.00002834,-0.00002345,0.00009260,0.00001771,0.00000718,0.0 0002025,0.00000808,0.00000459,0.00000564,-0.00002012,0.00003880,-0.000 10718,-0.00001067,0.00002783,-0.00003441,0.00022564,-0.00012905,0.0000 8232,-0.00015823,0.00009030,-0.00019427,-0.00001738,-0.00002252,-0.000 13439,0.00003170,0.00005063,0.00002053,-0.00262642,0.00141081,-0.00217 674,-0.00930948,0.02216301,0.01729728,-0.07178486,0.05918464,0.0465224 2,0.00566298,-0.01281618,-0.01052330,0.07899929,-0.00022122,-0.0000830 5,0.00029834,0.00011921,0.00004159,-0.00006701,-0.00001897,0.00001712, 0.00006248,-0.00000373,-0.00000320,0.00000612,0.00001167,-0.00000141,- 0.00001748,-0.00003701,0.00000180,0.00000667,0.00006257,-0.00000620,-0 .00003742,-0.00015233,0.00012782,0.00002973,0.00001725,-0.00010528,-0. 00037829,0.00056797,0.00024222,-0.00081340,-0.00014567,-0.00020847,0.0 0060015,-0.00000049,-0.00004341,0.00001426,0.00008625,0.00011666,0.000 09351,-0.00356687,0.00663882,0.00648765,0.00004589,0.00007764,0.001783 03,-0.00021837,0.00024386,0.00017286,0.00001163,-0.00004033,-0.0000138 9,-0.00001637,0.00002601,-0.00000760,0.00001044,0.00001697,0.00002567, -0.00006174,-0.00002177,0.00014498,-0.00000220,0.00001417,-0.00004757, 0.00005564,-0.00030016,0.00039455,-0.00001417,0.00042140,-0.00033983,0 .00000498,0.00014513,-0.00021882,-0.00001350,-0.00000484,-0.00010362,- 0.00032076,-0.00015502,0.00113231,-0.00024360,-0.00227838,-0.00060383, 0.06015270,-0.20242394,-0.11729605,0.00808345,-0.02124283,-0.01647181, -0.06495700,0.21533547,-0.00028018,0.00006166,0.00024862,0.00010411,0. 00003969,-0.00008758,-0.00002071,0.00000370,0.00009654,-0.00000922,-0. 00000135,-0.00000557,0.00001152,-0.00001083,-0.00000636,-0.00006381,0. 00001609,-0.00001091,0.00012579,0.00009695,-0.00004772,-0.00030284,0.0 0002011,0.00000564,0.00103265,0.00000214,-0.00050584,0.00009934,-0.000 01921,-0.00027039,-0.00066283,-0.00016837,0.00034870,-0.00008708,0.000 19686,-0.00010849,0.00006722,0.00004597,0.00007316,0.01052728,-0.02440 536,-0.01716477,-0.00175269,0.00254976,-0.00553593,0.00144488,-0.00130 964,-0.00015089,0.00016762,-0.00001724,0.00023475,-0.00006704,0.000035 58,-0.00003214,-0.00003843,-0.00001429,-0.00000805,0.00008867,0.000235 06,-0.00073415,0.00002686,0.00009927,-0.00004313,-0.00006221,0.0007485 6,-0.00003055,-0.00006433,-0.00012530,0.00019786,0.00002778,-0.0001440 1,0.00009298,-0.00002415,-0.00004438,-0.00000349,-0.00079953,0.0000859 2,-0.00109206,-0.00279578,0.00424216,0.00269060,0.04750512,-0.11568512 ,-0.13532506,-0.00330177,0.00683396,0.00623274,-0.05066787,0.12537464, 0.14776006,0.00003350,0.00003568,0.00001010,-0.00003706,-0.00000745,0. 00001511,0.00002341,0.00000181,0.00000136,0.00000349,0.00000244,-0.000 02812,0.00000638,-0.00000833,0.00005635,-0.00008960,-0.00000170,-0.000 01358,0.00011599,0.00004193,-0.00013485,-0.00038172,-0.00002220,-0.000 03019,0.00031123,0.00046617,-0.00088485,0.00008693,-0.00008074,0.00000 140,0.00007869,-0.00008106,-0.00004857,-0.00002047,0.00005327,-0.00004 465,0.00008810,0.00003576,0.00010210,-0.00241301,-0.00064324,0.0005712 4,-0.00158801,0.00028313,0.00158849,0.00055535,0.00002164,0.00001003,- 0.00014830,-0.00003198,0.00018426,0.00008567,-0.00001765,0.00002007,0. 00000235,-0.00000459,-0.00000615,0.00001242,0.00001863,-0.00007664,-0. 00001207,-0.00002249,-0.00000230,0.00011868,-0.00011048,0.00012842,-0. 00011677,0.00015870,0.00005010,0.00001577,-0.00002995,-0.00004479,0.00 004478,0.00008319,0.00000613,0.00693247,0.01020063,0.00800233,-0.09752 889,-0.07923554,-0.06607097,-0.01374209,-0.02177445,-0.01541245,-0.004 35905,0.00074371,-0.00134298,0.00191676,-0.00001346,0.00034651,0.10656 151,0.00001447,0.00000471,0.00000044,-0.00002429,-0.00000071,-0.000002 29,0.00001012,0.00000014,0.00000418,0.00000055,0.00000147,-0.00001354, 0.00000351,-0.00000146,0.00004374,-0.00001062,0.00000573,-0.00000307,0 .00001492,0.00000338,0.00002602,0.00007534,-0.00003110,0.00004837,0.00 003226,-0.00014125,0.00020411,-0.00001536,-0.00001108,0.00000463,0.000 01557,0.00000979,-0.00001085,-0.00000029,0.00000372,0.00000483,-0.0000 1049,-0.00000927,-0.00000755,0.00067660,-0.00014853,0.00032340,0.00023 639,0.00035453,0.00094389,0.00007432,0.00006914,0.00014478,0.00003334, -0.00003459,-0.00000689,-0.00000440,0.00001752,-0.00000508,0.00001016, 0.00001355,0.00002078,-0.00000889,-0.00000396,-0.00001573,-0.00000750, 0.00001953,-0.00004451,-0.00012611,-0.00016413,0.00036190,0.00021756,0 .00029989,-0.00023164,0.00000055,0.00000014,-0.00008271,0.00002835,0.0 0009330,-0.00020724,0.00038210,0.00133753,0.00481834,-0.08000060,-0.17 721166,-0.10454133,0.00383936,0.00466444,0.00464173,0.00055010,0.00067 240,0.00009211,-0.00030018,0.00156159,0.00023826,0.08601893,0.18806872 ,-0.00000997,0.00003204,0.00001568,-0.00003463,0.00000178,-0.00002780, 0.00000732,-0.00000144,0.00002023,-0.00000610,0.00000154,-0.00002267,0 .00000487,-0.00000309,0.00007158,-0.00003723,0.00001223,-0.00003058,0. 00003722,0.00002915,0.00002729,0.00004827,-0.00011772,-0.00009147,-0.0 0004160,0.00026556,0.00004858,-0.00005765,-0.00006937,-0.00005992,-0.0 0000785,0.00000581,0.00002159,-0.00000220,0.00001953,-0.00000717,0.000 03714,-0.00000136,-0.00000144,0.00015726,-0.00028245,-0.00051395,0.002 73629,0.00120487,-0.00463457,-0.00151997,-0.00067199,-0.00007998,0.000 23793,0.00028625,-0.00049301,-0.00020644,0.00002201,-0.00012833,-0.000 01050,-0.00002828,0.00001989,0.00003491,-0.00000728,-0.00004415,0.0000 2315,0.00011800,0.00000222,0.00032239,0.00060608,0.00000438,-0.0000258 5,-0.00011479,0.00017148,0.00000896,-0.00001200,0.00000073,-0.00010565 ,-0.00011705,0.00010227,-0.01595141,-0.02082681,-0.01647178,-0.0664974 0,-0.10334795,-0.13232737,0.00148031,-0.00015300,-0.00007782,0.0007359 6,0.00034978,0.00010371,0.00000733,0.00038339,0.00103194,0.07010622,0. 11261268,0.14394666,0.00005848,0.00004498,-0.00000568,-0.00004006,-0.0 0001556,0.00001569,0.00002568,-0.00000046,-0.00000310,0.00000208,0.000 00076,-0.00002901,0.00000383,-0.00000368,0.00004817,-0.00008722,-0.000 00234,-0.00000377,0.00009466,0.00003734,-0.00017026,-0.00042718,-0.000 12797,-0.00000466,0.00048333,0.00048157,-0.00091445,0.00007183,-0.0001 2979,-0.00002644,0.00010346,0.00003980,-0.00002896,0.00000573,-0.00000 410,0.00001455,-0.00008508,-0.00007875,-0.00003779,-0.00434343,0.00030 967,0.00056199,-0.00054229,0.00024511,0.00003335,0.00020306,-0.0002157 2,-0.00000250,-0.00006555,0.00011090,0.00005874,0.00004002,-0.00002267 ,-0.00001594,0.00001837,-0.00002062,-0.00001262,0.00003038,0.00000772, -0.00008395,-0.00001509,0.00005078,-0.00000269,0.00040444,0.00021249,- 0.00058396,-0.00046197,-0.00049186,-0.00023283,0.00001840,-0.00007678, 0.00009436,-0.00002462,0.00001513,0.00022449,0.00056455,-0.01198638,0. 00645047,-0.05405724,0.04365111,-0.02155236,-0.00740938,0.02720175,-0. 01250865,0.00186535,0.00017666,0.00011782,-0.00313549,0.00094937,-0.00 090292,0.00333189,-0.01370816,0.00653748,0.06363740,-0.00002204,-0.000 02100,-0.00000449,0.00003113,0.00000791,-0.00000315,-0.00001487,0.0000 0118,-0.00000344,-0.00000036,0.00000041,0.00001954,-0.00000372,0.00000 010,-0.00005021,0.00003818,0.00000122,0.00000892,-0.00005044,-0.000014 31,0.00002511,0.00008030,0.00002567,-0.00000264,-0.00027065,-0.0000514 0,0.00000175,0.00000213,0.00002821,0.00000059,-0.00003370,-0.00000387, 0.00002066,-0.00000287,0.00000577,-0.00000270,0.00006229,0.00001741,0. 00003488,0.00037704,0.00018514,-0.00057721,-0.00019887,-0.00026434,0.0 0010274,0.00002678,0.00001493,0.00002976,-0.00003452,-0.00003798,-0.00 000731,0.00001040,0.00000405,0.00002237,0.00001873,0.00003409,0.000006 55,-0.00001243,0.00001046,0.00006910,0.00003245,0.00006255,-0.00002512 ,-0.00056012,-0.00053230,-0.00007007,-0.00019943,0.00002879,-0.0007183 5,0.00001949,0.00002100,-0.00002647,0.00005132,0.00007834,-0.00020763, 0.00022205,-0.00289846,0.00045589,0.04341054,-0.26373037,0.09321875,-0 .00040839,-0.00117485,-0.00002919,-0.00011357,0.00170052,-0.00031625,0 .00056694,0.00035673,0.00052462,0.00388725,-0.02075820,0.00932553,-0.0 4620428,0.28368529,-0.00000965,0.00002921,0.00001902,-0.00001267,-0.00 000153,-0.00000431,0.00000428,-0.00000173,0.00000735,-0.00000138,-0.00 000079,-0.00001113,0.00000078,0.00000061,0.00002690,-0.00002658,0.0000 0113,-0.00001307,0.00002847,0.00001289,-0.00001469,-0.00004101,-0.0000 4541,-0.00004533,0.00011429,0.00027209,-0.00003381,-0.00003721,-0.0000 4661,-0.00003739,-0.00000637,-0.00000443,0.00000706,0.00000238,0.00000 355,-0.00000773,-0.00006037,-0.00005122,0.00000220,-0.00071485,-0.0005 5083,-0.00108153,0.00042452,0.00059687,0.00039562,-0.00035652,-0.00014 705,-0.00035469,0.00000602,-0.00004494,-0.00008514,-0.00002985,-0.0000 1921,-0.00003043,-0.00007879,-0.00002787,-0.00005581,0.00003934,-0.000 01766,-0.00007340,-0.00004981,-0.00022726,0.00017771,-0.00010757,0.000 03237,-0.00075529,-0.00089317,-0.00074334,0.00003901,-0.00001269,-0.00 008931,-0.00004799,-0.00001423,-0.00020524,0.00028081,-0.00430740,0.03 124012,-0.01289849,-0.02064785,0.09192516,-0.08945140,0.00055304,-0.00 019692,-0.00001369,-0.00007593,-0.00015775,0.00106403,0.00041107,-0.00 016000,-0.00008991,0.00422983,-0.01825529,0.00901434,0.02118137,-0.101 66179,0.09416606,-0.00000272,-0.00000211,0.00001147,0.00000200,0.00000 061,0.00001192,0.00000581,0.00000150,-0.00000119,0.00000479,0.00000308 ,-0.00000476,0.00000004,-0.00000630,0.00001643,-0.00000966,0.00000622, -0.00000269,0.00000644,0.00001209,-0.00002660,-0.00001619,-0.00007357, 0.00004207,0.00015016,0.00023756,-0.00010230,-0.00000549,0.00001234,-0 .00001819,0.00000760,-0.00000521,-0.00000710,-0.00002034,0.00003729,0. 00000149,0.00014851,0.00003018,0.00003087,0.00032835,-0.00154156,-0.00 034679,-0.00775626,-0.02393539,0.00396478,0.00069470,-0.00083921,0.001 41585,-0.00003368,0.00025507,0.00007196,-0.00001324,0.00004445,-0.0000 2194,0.00018441,0.00003980,0.00015028,-0.00000290,0.00010709,-0.000154 90,0.00031020,0.00089971,-0.00054592,-0.00437776,0.00082397,-0.0028179 3,0.00009738,0.00026248,0.00017635,0.00009197,-0.00004476,-0.00021745, -0.00028917,-0.00175360,-0.00009085,-0.07937921,-0.07640838,0.01719453 ,0.00129707,-0.00915617,0.00200610,0.00027165,0.00058536,-0.00039079,0 .00016935,0.00003990,-0.00009063,-0.00010872,-0.00000577,0.00010253,0. 00065078,0.00056641,0.00012053,-0.00087811,0.00023877,0.00163116,0.087 95828,-0.00000705,0.00002266,0.00000821,0.00000578,-0.00000133,0.00002 138,0.00000154,0.00000174,-0.00000946,0.00000591,0.00000430,0.00000113 ,-0.00000365,-0.00000936,-0.00000520,-0.00000117,0.00001154,-0.0000018 0,0.00000025,0.00000653,-0.00003309,-0.00003860,-0.00007580,0.00004002 ,-0.00015929,0.00066115,-0.00010258,-0.00009275,-0.00001759,-0.0000285 1,0.00002463,-0.00000349,-0.00003858,-0.00002322,0.00003655,-0.0000034 4,0.00032522,0.00010186,0.00009169,0.00074349,-0.00093613,0.00055313,- 0.00454372,-0.00983192,0.00199408,0.00094691,-0.00023212,0.00122953,0. 00001412,0.00055937,-0.00020335,-0.00008608,0.00001728,-0.00004972,0.0 0027463,0.00008494,0.00017483,0.00000965,0.00006518,0.00004187,0.00010 255,0.00097468,-0.00092938,-0.00168355,0.00098542,-0.00131497,0.000123 26,0.00012549,0.00003847,0.00020541,0.00015460,0.00023175,-0.00007307, -0.00068884,0.00000178,-0.07433770,-0.24492579,0.05096934,-0.00261151, -0.00019300,-0.00156513,-0.00026078,-0.00004556,0.00087560,-0.00009645 ,0.00007770,-0.00010635,-0.00032994,0.00005237,0.00005718,0.00042137,0 .00137392,0.00042632,0.00024737,0.00099273,-0.00045822,0.06966682,0.27 831249,-0.00001574,-0.00001435,0.00001784,0.00001640,0.00000219,0.0000 0167,0.00000083,0.00000201,0.00000094,0.00000201,-0.00000036,0.0000045 0,-0.00000323,-0.00000060,-0.00001561,0.00001594,0.00000061,0.00001118 ,-0.00000947,-0.00001177,0.00000780,0.00007155,0.00003383,0.00006883,0 .00000177,-0.00012670,-0.00001342,0.00000625,0.00008319,-0.00006950,-0 .00003061,-0.00000045,0.00003228,-0.00000465,-0.00000326,0.00001669,0. 00003412,-0.00000031,-0.00004612,0.00068092,-0.00036579,-0.00024506,-0 .00883597,-0.01827530,0.00278462,-0.00020670,-0.00194089,0.00093417,0. 00007804,0.00002275,0.00016774,0.00003058,0.00002151,0.00000508,0.0000 8603,-0.00000238,0.00005623,0.00005768,-0.00002194,-0.00012028,0.00009 991,0.00056796,0.00000213,-0.00331077,0.00001701,-0.00180095,-0.000095 57,-0.00006817,0.00011942,0.00022796,0.00018587,0.00004393,-0.00029861 ,-0.00123962,0.00003675,0.01853942,0.05155404,-0.06298049,0.01031916,0 .02764108,-0.01044292,-0.00036385,0.00027066,-0.00111788,0.00027236,-0 .00013477,0.00010659,0.00045919,-0.00003068,0.00002193,-0.00084534,0.0 0006127,0.00166891,0.00283063,0.00073984,-0.00499165,-0.01900668,-0.05 168140,0.07053172,-0.00001099,0.00035359,0.00024249,-0.00020252,-0.000 04529,0.00008471,0.00011158,-0.00000354,0.00002271,0.00002004,0.000005 44,-0.00016863,0.00002130,-0.00001145,0.00047046,-0.00029032,0.0000119 0,-0.00007645,0.00033349,0.00007674,-0.00014960,-0.00005370,-0.0002296 4,0.00045609,-0.00032483,0.00163349,0.00186083,-0.00064172,-0.00042643 ,-0.00068547,0.00012226,-0.00001783,-0.00008036,0.00000046,0.00007277, 0.00001061,-0.00010513,-0.00006723,-0.00001735,-0.00514582,-0.00242882 ,-0.00374863,-0.02932369,0.02158876,0.00567537,-0.00015492,-0.00014957 ,0.00127285,0.00028093,0.00004924,-0.00045780,-0.00014775,0.00006714,- 0.00030286,-0.00000425,-0.00002288,0.00004178,0.00016981,-0.00033843,- 0.00079672,-0.00015038,0.00017664,-0.00007119,-0.00047317,0.00061283,- 0.00029677,-0.00002948,-0.00010763,-0.00002249,-0.00166249,-0.00064950 ,-0.00022347,0.00003013,0.00067740,-0.00009455,-0.15610625,0.08437758, 0.02382219,-0.01822429,0.01503339,0.00620400,-0.00011905,0.00124480,0. 00295325,-0.00056634,-0.00007312,0.00014025,-0.00146784,0.00011738,0.0 0004918,-0.00022017,0.00137672,0.00170118,0.00096997,-0.00050857,-0.00 208772,-0.00065850,0.01121256,-0.00083430,0.50639125,-0.00008081,-0.00 005088,-0.00002091,0.00011125,0.00002069,0.00000592,-0.00004706,0.0000 0626,-0.00002381,-0.00000043,0.00000434,0.00007418,-0.00001198,-0.0000 0489,-0.00020649,0.00012171,0.00001030,0.00003711,-0.00014674,-0.00002 527,0.00003125,0.00007214,0.00000677,-0.00006304,-0.00061405,0.0004921 4,-0.00009163,-0.00004061,0.00007857,-0.00000950,-0.00004252,-0.000016 03,0.00002520,-0.00002301,0.00003292,-0.00000522,0.00035580,0.00012981 ,0.00010308,-0.00172285,-0.00046015,0.00001584,-0.00007131,0.00531053, 0.00244508,-0.00007443,-0.00025719,-0.00033087,-0.00014730,0.00019072, -0.00003202,0.00002871,-0.00000718,0.00007973,0.00019914,0.00010782,0. 00008475,-0.00001675,0.00009603,0.00049921,-0.00011485,0.00048684,-0.0 0052247,-0.00071476,-0.00131142,-0.00024324,0.00044144,0.00002658,-0.0 0052200,-0.00161066,0.00053186,0.00064574,-0.00065298,0.00102339,-0.00 010354,0.05075976,-0.14682744,-0.03802362,0.01050187,-0.00205836,-0.00 259825,-0.00153811,0.00035195,-0.00195035,0.00052546,0.00000338,-0.000 06028,0.00051427,0.00001565,0.00008894,-0.00062617,0.00029130,0.000247 63,-0.00032999,0.00247221,-0.00111649,0.03884369,-0.02947132,-0.007947 18,-0.01875722,0.23596987,-0.00016616,0.00011115,0.00013738,0.00000410 ,0.00001842,-0.00007197,-0.00001254,-0.00000248,0.00004701,-0.00001526 ,-0.00000202,-0.00000068,0.00000802,0.00000102,-0.00000059,0.00003165, 0.00000768,-0.00000294,-0.00002945,0.00003033,0.00017508,0.00022115,-0 .00008168,-0.00004094,-0.00090640,0.00059974,0.00150803,-0.00029678,-0 .00009818,-0.00050342,-0.00014101,-0.00002733,0.00019902,-0.00000330,0 .00001869,0.00000796,0.00001104,-0.00002396,-0.00000862,-0.00353403,-0 .00076801,-0.00384919,-0.01414687,0.01518992,0.00674391,0.00059304,-0. 00012781,0.00005625,0.00004089,0.00000773,0.00043260,0.00001665,0.0000 0928,0.00001459,-0.00009772,-0.00002823,-0.00004090,-0.00017059,0.0004 5286,0.00057457,0.00006322,-0.00012727,0.00003183,0.00062440,-0.000241 85,-0.00035490,-0.00032379,-0.00030526,0.00040723,-0.00110810,0.000154 58,0.00010937,-0.00029764,0.00027428,0.00020946,-0.00620418,-0.0202200 2,-0.08146810,0.02942629,-0.02235623,-0.00152293,0.00003529,-0.0015281 0,-0.00596684,0.00099759,-0.00008545,0.00006637,0.00207553,-0.00030829 ,0.00050614,0.00026417,-0.00064677,-0.00120012,-0.00154919,-0.00144906 ,0.00503819,-0.00314577,0.00049490,0.00478119,0.19117585,0.13795063,0. 25169251,-0.00006405,0.00004975,0.00004856,0.00003642,0.00000549,0.000 00566,-0.00001246,0.00000065,-0.00000439,-0.00000282,-0.00000099,0.000 01961,-0.00000486,0.00000149,-0.00006335,0.00003731,-0.00000011,0.0000 0895,-0.00003442,-0.00001867,0.00001759,0.00013335,-0.00000574,0.00005 054,-0.00028035,0.00037199,0.00059468,-0.00014870,-0.00004922,-0.00019 939,-0.00003086,-0.00000959,0.00003915,-0.00000107,0.00000676,0.000002 87,0.00002999,-0.00001747,0.00001027,-0.00112314,-0.00057007,-0.001336 33,-0.00250024,0.00517968,0.00296942,-0.00007569,0.00007458,0.00017704 ,0.00000899,0.00000560,-0.00011203,-0.00001670,-0.00001496,0.00001022, 0.00000735,0.00000046,-0.00000563,0.00002207,0.00000138,-0.00015070,0. 00000363,0.00001782,-0.00007215,0.00066763,0.00066786,0.00015933,-0.00 006277,-0.00015710,0.00006450,-0.00008125,-0.00006163,0.00002400,0.000 05933,0.00009993,0.00006409,-0.02782972,-0.01201086,-0.02236143,0.0018 9425,-0.00079619,0.00026333,-0.00046060,-0.00001142,-0.00075191,0.0002 4820,0.00001015,0.00005630,0.00036727,-0.00011492,0.00011640,-0.000343 30,0.00004499,0.00029263,-0.00042825,-0.00037257,0.00080486,0.00231726 ,-0.00023134,-0.00025125,-0.29244544,-0.07485601,-0.19341111,0.3201007 8,0.00003221,-0.00003779,-0.00003118,-0.00002153,0.00000074,-0.0000229 9,0.00000444,-0.00000171,0.00001080,-0.00000249,-0.00000164,-0.0000084 0,0.00000464,0.00000169,0.00003156,-0.00000601,-0.00000197,-0.00000582 ,0.00000936,0.00000731,0.00002999,0.00000039,0.00001615,-0.00006325,0. 00014750,-0.00031319,-0.00031722,0.00011452,0.00007693,0.00009030,-0.0 0000672,0.00000541,0.00000103,-0.00000404,-0.00000832,0.00000540,0.000 00157,0.00003913,-0.00000740,0.00125820,0.00058816,0.00071425,0.002674 51,-0.00398874,-0.00185424,-0.00001028,0.00016402,-0.00017553,-0.00001 123,-0.00002858,0.00005676,0.00000504,0.00002885,0.00000843,-0.0000103 9,0.00000339,0.00001035,-0.00006426,-0.00000684,0.00011870,0.00002749, -0.00006803,0.00005638,-0.00045596,-0.00049863,-0.00089096,-0.00000462 ,0.00003990,0.00007850,-0.00014017,0.00067790,0.00044340,-0.00030240,0 .00013660,0.00018504,0.02923235,0.00359146,0.01739048,0.00004853,0.000 92513,-0.00030543,-0.00007683,-0.00029973,0.00013766,-0.00009053,0.000 01292,-0.00004855,0.00006569,-0.00000061,-0.00000890,-0.00006235,-0.00 030754,-0.00042591,-0.00043590,-0.00034511,0.00026309,0.00023971,0.000 48783,0.00075795,-0.11479555,-0.06838924,-0.10653167,0.08268515,0.0675 4014,0.00001775,0.00001650,0.00000764,-0.00001779,-0.00000589,0.000016 83,0.00000873,0.00000062,-0.00000339,0.00000538,0.00000168,-0.00001510 ,0.00000021,-0.00000313,0.00004674,-0.00003240,0.00000280,-0.00000773, 0.00003043,0.00001181,-0.00002366,-0.00007434,-0.00002878,0.00002168,0 .00003753,0.00000707,-0.00002122,0.00002254,-0.00003544,-0.00000226,0. 00002651,-0.00000156,-0.00002684,-0.00000578,0.00001073,-0.00000061,0. 00002348,0.00000777,-0.00000151,0.00012927,-0.00038817,0.00009886,0.00 049437,0.00035062,0.00057445,0.00018450,-0.00027692,0.00016342,0.00000 057,0.00004400,0.00002467,0.00000040,0.00000493,-0.00002414,0.00003397 ,0.00000602,0.00001905,0.00006563,-0.00006046,0.00017829,-0.00006704,0 .00017617,-0.00005623,0.00016054,-0.00015388,0.00002459,-0.00007264,0. 00005795,0.00001077,0.00010156,0.00033436,0.00003674,-0.00003366,0.000 06375,0.00001439,0.00988317,-0.00117353,0.00263988,0.00078718,-0.00004 528,0.00161750,0.00032397,0.00005486,-0.00029127,-0.00009475,-0.000008 83,-0.00003715,-0.00007416,0.00006105,-0.00003713,-0.00021766,-0.00055 182,0.00009351,0.00044152,0.00064944,-0.00020901,0.00040278,-0.0008202 4,-0.00013889,-0.22528709,-0.08865054,-0.17760708,0.21285822,0.0901866 5,0.17304522,-0.00002423,0.00024049,-0.00018177,-0.00001963,0.00000068 ,0.00006923,0.00006455,-0.00000380,0.00006855,0.00004007,0.00000538,-0 .00006715,-0.00009445,-0.00004755,0.00005439,0.00010630,0.00001665,0.0 0005883,-0.00003028,0.00046023,0.00022055,0.00066598,-0.00148860,0.001 48933,-0.01280653,-0.03214966,0.00091710,0.00153035,-0.00141078,0.0001 2097,-0.00009621,-0.00001099,0.00005309,-0.00025360,0.00103385,0.00004 997,-0.00545059,-0.00041335,-0.00283016,-0.06768837,-0.06240475,0.0074 2805,0.00490348,0.02198711,-0.00181076,0.00101936,0.00038577,-0.000563 18,-0.00008742,0.00006252,-0.00006216,0.00010007,-0.00003950,-0.000029 33,-0.00013539,0.00008556,0.00008174,0.00000882,-0.00005471,-0.0003663 0,-0.00013278,-0.00024774,0.00014392,-0.00355669,0.00119375,0.00188092 ,-0.00001319,-0.00016290,-0.00017864,0.00024724,0.00135411,0.00000025, 0.00009377,0.00001310,0.00017987,-0.00072543,0.00206462,0.00004260,0.0 0029684,-0.00048704,0.00024607,0.00102699,0.00125958,0.00039574,0.0006 0499,0.00019256,-0.00007141,0.00031827,-0.00013767,0.00003635,0.000065 46,0.00001526,-0.00007782,0.00013353,-0.00009820,0.00015988,-0.0011254 4,0.00027406,0.00028745,0.00038488,-0.00031162,0.00003121,0.00001632,- 0.00005142,-0.00004763,0.08015520,-0.00007762,0.00040339,0.00005938,0. 00014707,-0.00007419,0.00011587,-0.00000600,-0.00003422,-0.00001676,0. 00003408,0.00001143,0.00001551,0.00001309,-0.00006661,-0.00001621,0.00 000850,0.00002246,-0.00000260,-0.00001502,0.00056028,-0.00010784,0.000 57705,0.00004601,0.00106793,-0.00316028,-0.00670032,-0.00009656,0.0003 2650,0.00033053,-0.00007385,0.00002166,0.00000693,-0.00004245,-0.00061 053,0.00053446,0.00016067,-0.00106475,0.00084345,-0.00042721,-0.060994 61,-0.26027421,0.02830172,-0.00405315,-0.02277311,0.00136192,-0.001294 03,0.00002880,0.00162444,0.00004311,0.00007149,-0.00045231,-0.00004322 ,-0.00000301,-0.00010620,0.00007851,0.00009480,0.00024533,0.00026143,0 .00055199,0.00019492,0.00040709,0.00108611,-0.00088194,0.00408363,0.00 018402,-0.00219295,-0.00008804,0.00023182,0.00014516,-0.00038062,-0.00 145222,-0.00009294,-0.00016131,0.00002290,0.00001801,-0.00148764,-0.00 161415,0.00030881,0.00005669,0.00024249,0.00007449,-0.00232795,-0.0065 6744,0.00151679,0.00071162,0.00103786,0.00102818,0.00004835,0.00145851 ,0.00027969,0.00027105,-0.00004593,0.00022029,0.00008584,0.00008419,-0 .00013258,0.00076065,0.00125558,-0.00010204,-0.00003293,0.00113406,-0. 00034388,0.00007986,-0.00003768,0.00014490,0.06734327,0.28842196,0.000 06612,-0.00004057,-0.00006839,-0.00005705,0.00005979,0.00005876,0.0000 5608,0.00001456,0.00001657,0.00002266,-0.00000604,-0.00004050,-0.00005 765,-0.00000605,0.00001813,0.00006044,-0.00000923,0.00004528,0.0000143 3,0.00003900,0.00000617,-0.00119256,-0.00177767,0.00027497,-0.00536838 ,-0.01193549,0.00044090,0.00048008,0.00035261,-0.00007844,-0.00005104, 0.00006957,0.00002907,0.00012204,0.00003983,0.00020487,-0.00242437,-0. 00044638,-0.00066691,0.00774840,0.02984047,-0.05086780,-0.00341339,-0. 01662007,0.00066545,-0.00045876,-0.00161323,0.00039036,0.00007868,0.00 008722,-0.00009463,0.00000113,0.00002680,-0.00005813,0.00006371,0.0001 5240,0.00010557,-0.00006130,0.00014377,0.00020658,0.00056929,0.0000139 0,-0.00022683,0.00297761,-0.00102908,-0.00131756,0.00006498,-0.0000821 6,0.00011138,-0.00019914,-0.00108365,0.00014092,-0.00012874,0.00023217 ,-0.00000551,-0.00051072,-0.00005140,0.00039976,0.00064803,-0.00061143 ,0.00060650,0.01020979,0.03280259,-0.01051771,-0.00177983,0.00202046,- 0.00632540,0.00058149,-0.00014807,0.00170410,-0.00037397,0.00006802,-0 .00014176,0.00015572,-0.00015401,0.00008553,-0.00030857,0.00013940,0.0 0055699,-0.00021345,0.00001990,-0.00017220,0.00001165,0.00011776,-0.00 006122,-0.00701327,-0.03113990,0.06484766,-0.00048183,-0.00084860,-0.0 0013556,-0.00096659,0.00031521,-0.00167020,0.00031607,0.00145072,0.000 06988,-0.00020224,-0.00013825,-0.00064223,-0.00112994,0.00122033,0.000 45072,0.00012444,0.00033576,0.00122832,-0.01466110,-0.02733392,-0.0045 6616,-0.06542058,-0.06931273,-0.00228179,-0.00094968,-0.00326874,0.000 95447,-0.00009188,-0.00142263,-0.00007585,0.00010680,0.00030917,-0.000 03074,-0.00005880,0.00051283,0.00047448,0.00030407,0.00009717,0.000502 19,0.00015339,0.00114695,-0.00101269,-0.00004331,-0.00004011,0.0000266 9,0.00139625,0.00042993,-0.00007561,0.00468243,0.02443687,0.00238715,0 .00100070,-0.00080273,-0.00036111,-0.00316101,0.00285409,0.00246500,0. 00023171,-0.00026709,0.00014834,0.00003385,-0.00038945,0.00007626,0.00 011228,0.00002492,0.00001991,-0.00005051,-0.00004203,-0.00007227,0.000 01034,0.00000584,0.00002624,-0.00009753,-0.00011801,0.00005256,0.00002 057,0.00001825,-0.00005201,0.00000844,0.00001162,-0.00000705,0.0000093 5,0.00017242,-0.00000992,-0.00007322,-0.00002021,-0.00008482,-0.000002 11,-0.00001470,0.00002690,0.00000107,-0.00000408,-0.00000287,-0.000006 87,0.00000172,0.00000576,-0.00001996,-0.00002401,-0.00000884,-0.000007 72,-0.00001238,0.00001503,0.00000262,-0.00000567,-0.00000218,0.0002837 7,0.00035045,-0.00037772,0.07859157,0.00016118,0.00022518,-0.00010906, 0.00040532,0.00003909,-0.00050586,-0.00037750,0.00000162,0.00000189,0. 00031749,-0.00004059,0.00005673,-0.00050964,0.00004531,-0.00017906,0.0 0012843,0.00064531,0.00070676,-0.00230429,0.00109943,-0.00086858,-0.06 497070,-0.26150523,-0.00720382,-0.00393476,-0.01431430,0.00229537,0.00 051628,0.00012771,-0.00104307,0.00011558,0.00038692,0.00004798,-0.0005 2848,0.00096887,0.00023683,-0.00005988,0.00017900,0.00272763,-0.001305 77,-0.00031804,-0.00122804,0.00032442,0.00008014,0.00005622,-0.0011575 0,0.00023337,0.00025964,-0.00319210,-0.01969197,-0.00248234,-0.0001116 8,0.00113878,-0.00023347,0.00289940,-0.00067506,-0.00206953,0.00009704 ,0.00046750,-0.00006445,0.00090836,0.00043698,0.00032501,-0.00032786,- 0.00009419,-0.00019381,0.00003429,0.00004711,0.00002388,0.00004467,0.0 0006373,0.00002073,0.00016103,0.00014436,0.00009485,0.00000122,-0.0002 1091,0.00002203,0.00005442,0.00001656,0.00006136,0.00028654,0.00058676 ,0.00003754,-0.00008744,0.00008895,-0.00029666,0.00001308,-0.00000739, 0.00005837,0.00001626,0.00000530,0.00002131,-0.00000673,0.00001109,-0. 00001081,0.00005686,0.00007270,0.00000849,0.00001608,0.00009008,0.0000 1338,0.00000739,-0.00001266,0.00001142,0.00123801,0.00094347,0.0005144 8,0.07101332,0.28894291,0.00017391,-0.00031091,-0.00030624,0.00087884, -0.00003288,-0.00030156,-0.00054311,0.00059554,-0.00088504,-0.00065962 ,-0.00009979,0.00057292,0.00082671,0.00078234,0.00022830,-0.00105822,0 .00044966,-0.00047784,-0.00726660,-0.01405716,-0.00049907,-0.00332958, -0.01012659,-0.04577323,0.00925038,0.03186626,-0.00461574,-0.00073618, 0.00168283,0.00157272,-0.00035631,-0.00019608,0.00023686,0.00016516,-0 .00079783,-0.00018724,0.00035040,0.00180611,-0.00588978,0.00159661,0.0 0164274,0.00112361,0.00004264,-0.00005399,-0.00016188,-0.00079518,0.00 047688,0.00038052,-0.00261681,-0.01939150,-0.00226650,-0.00081269,0.00 007879,0.00066668,0.00282694,-0.00209294,-0.00115435,-0.00013951,0.000 21597,-0.00016925,0.00035048,0.00031554,0.00024440,-0.00001402,-0.0000 0050,0.00009134,0.00008204,0.00000022,0.00006838,-0.00011665,-0.000032 00,-0.00000407,0.00004988,-0.00006678,-0.00014452,-0.00003978,0.000052 56,0.00004844,-0.00002496,-0.00002614,0.00001850,0.00012722,-0.0002222 2,-0.00009806,-0.00006709,-0.00016114,0.00015384,-0.00005855,-0.000037 52,-0.00005678,-0.00001642,-0.00000344,0.00000151,0.00000638,-0.000000 72,-0.00000002,-0.00002005,-0.00002073,-0.00000015,-0.00002308,-0.0000 1550,-0.00001135,-0.00000422,-0.00000027,-0.00000094,-0.00060833,-0.00 061236,-0.00017365,0.00265007,0.00912412,0.05791838,0.00014564,0.00000 628,-0.00021517,0.00167725,0.00016980,-0.00107851,0.00018164,-0.000020 30,-0.00123082,-0.00364761,0.00028830,-0.00428277,-0.02114055,0.000268 45,0.02066555,-0.24838621,0.00296566,0.12466639,0.00502457,0.00008561, 0.00043913,-0.00086282,-0.00010846,0.00009980,0.00021573,0.00020221,0. 00004653,-0.00002128,-0.00006181,0.00003606,-0.00001144,0.00001315,0.0 0004143,0.00000060,0.00001329,-0.00000534,-0.00001745,-0.00001095,-0.0 0000403,-0.00010520,-0.00003101,0.00008559,0.00000630,0.00001740,-0.00 008184,0.00004897,-0.00021294,-0.00018434,-0.00186569,0.00057456,-0.00 205466,-0.00273827,0.00105242,-0.00184370,0.00010524,-0.00019480,0.000 40104,0.00008635,-0.00000771,0.00003019,-0.00002043,0.00000253,-0.0000 1539,-0.00000033,-0.00000831,0.00000388,-0.00000152,-0.00000428,0.0000 0673,0.00000959,-0.00000403,-0.00000007,0.00000472,0.00002116,0.000004 14,-0.00004944,-0.00000866,-0.00001052,-0.00000808,-0.00000327,0.00000 608,0.00005036,0.00000684,-0.00000445,-0.00000279,-0.00000241,0.000000 60,-0.00000140,0.00000063,0.00000582,0.00000636,0.00000461,0.00000457, 0.00001055,-0.00000559,0.00000132,0.00000260,0.00000062,-0.00000194,0. 00005660,-0.00002404,0.00000007,-0.00000706,0.00000225,0.00000485,-0.0 0000070,0.00000292,0.00000077,0.00008090,-0.00000783,0.00003257,0.2703 5320,-0.00008867,0.00072266,0.00014324,0.00032526,0.00591523,-0.000008 83,0.00002565,-0.00022995,0.00002677,0.00024482,0.00486456,0.00016791, 0.00086425,0.00315819,-0.00040881,0.00337219,-0.02977814,-0.00205583,- 0.00027430,0.00163380,0.00024464,0.00001625,-0.00342669,-0.00000776,0. 00029020,-0.00020782,0.00007143,-0.00004558,-0.00001392,-0.00006307,0. 00001672,-0.00000679,-0.00000079,-0.00001828,-0.00001419,-0.00000698,- 0.00000028,-0.00000785,0.00003594,-0.00007444,-0.00000343,0.00004444,- 0.00008683,-0.00003112,0.00002763,0.00016013,-0.00007018,-0.00011106,0 .00020696,0.00022417,0.00043522,0.00066512,0.00059866,0.00029259,0.000 11892,-0.00026460,0.00021044,0.00003391,0.00001633,0.00001472,-0.00007 429,-0.00005068,-0.00005626,0.00002891,0.00000712,0.00000032,-0.000006 60,0.00000428,-0.00001473,0.00000622,-0.00000473,0.00000311,-0.0000206 0,-0.00001031,0.00001135,0.00003214,0.00002166,-0.00001618,-0.00001055 ,-0.00000271,0.00000523,0.00003179,0.00001787,-0.00000391,-0.00000342, 0.00000218,-0.00000437,0.00000185,-0.00000425,-0.00000682,0.00000406,- 0.00000385,-0.00000861,0.00000476,-0.00000075,0.00000055,-0.00000214,- 0.00000431,0.00000085,-0.00000776,-0.00000413,-0.00000981,0.00000142,- 0.00000020,-0.00000118,0.00001241,0.00001735,-0.00000217,-0.00067567,- 0.00031809,-0.00046795,-0.00486013,0.02104594,0.00150077,-0.00017845,0 .00007165,-0.00232113,0.00025092,-0.00553462,-0.00074388,0.00004614,-0 .00090341,-0.00298785,0.00012161,-0.00044686,-0.01271953,0.00020956,0. 00651998,0.12460607,-0.00154548,-0.14081622,0.02821791,-0.00035400,-0. 01310011,0.00166729,-0.00031368,0.00093158,-0.00017615,-0.00001580,0.0 0003560,0.00023040,0.00004157,0.00026185,-0.00011463,0.00001695,-0.000 01793,-0.00004775,-0.00002818,0.00000522,0.00002921,-0.00003059,0.0000 4043,0.00006364,-0.00000684,-0.00002862,0.00030389,0.00005430,-0.00010 091,-0.00050675,-0.00018797,0.00051382,0.00029539,0.00050178,-0.001043 36,-0.00172029,-0.00002542,0.00107117,0.00002156,-0.00003515,0.0000731 1,-0.00001103,-0.00001087,-0.00002033,0.00003927,0.00004536,0.00001927 ,-0.00004102,0.00001102,0.00006428,0.00001017,-0.00003356,0.00003745,- 0.00000805,0.00001410,-0.00000490,0.00003193,0.00002688,-0.00002967,-0 .00011055,-0.00003113,0.00006358,0.00005043,0.00001284,0.00002346,-0.0 0003273,0.00001623,0.00001213,0.00000125,-0.00001593,0.00000408,0.0000 0209,0.00001746,0.00003827,-0.00000995,0.00000528,0.00002782,-0.000012 29,-0.00000235,0.00000629,-0.00000240,-0.00000542,-0.00000414,0.000008 59,-0.00001700,0.00003857,-0.00000052,0.00001077,-0.00000648,0.0000000 6,-0.00000074,-0.00001337,-0.00033741,-0.00009764,-0.00037604,-0.13483 149,0.00152458,0.14865229,0.00046129,0.00006691,-0.00014383,0.00647948 ,-0.00033298,-0.00056036,-0.00976234,0.00034967,-0.00481945,0.00722977 ,-0.00051162,0.04801199,-0.10978056,0.00230666,0.00775853,-0.00063737, 0.00086571,-0.04595238,-0.00807671,0.00020831,0.00735662,0.00066708,0. 00026032,-0.00150595,-0.00059530,-0.00017582,0.00000777,-0.00006228,-0 .00000334,0.00004433,0.00004164,-0.00001661,-0.00002389,-0.00001225,-0 .00001802,0.00000851,0.00002089,0.00005632,-0.00003912,0.00013306,0.00 011512,-0.00021848,-0.00001005,-0.00004573,0.00001862,0.00004622,0.000 04201,0.00002452,0.00007701,-0.00015827,0.00000320,0.00003647,0.000037 84,-0.00004976,0.00001232,-0.00000475,0.00002498,-0.00004386,0.0000145 1,-0.00000788,-0.00000985,-0.00000866,-0.00001301,0.00000084,0.0000034 6,-0.00000121,0.00000081,0.00000597,-0.00001601,-0.00000619,0.00000514 ,0.00000478,-0.00000771,-0.00002147,0.00000173,0.00007168,0.,0.0000002 7,-0.00000486,0.00000320,-0.00002959,-0.00009183,-0.00000560,0.0000192 5,0.00000246,0.00000852,-0.00000245,0.00000109,-0.00000845,-0.00001638 ,-0.00001431,-0.00000590,-0.00001316,-0.00001362,0.00000917,-0.0000058 1,-0.00000136,0.00000305,0.00000293,-0.00006538,0.00003303,-0.00000988 ,0.00000838,-0.00000642,-0.00000330,0.00001647,0.00000147,0.00001321,0 .00004407,-0.00001581,-0.00010255,0.00277727,-0.00018347,-0.00099657,0 .54023552,-0.00013509,-0.00049659,0.00006990,-0.00017417,-0.00124270,0 .00003895,0.00041625,0.00443970,0.00013761,-0.00007056,0.00610757,-0.0 0097056,0.00272941,-0.04031731,0.00218071,0.00040431,0.00808463,0.0018 9061,0.00051898,0.00765166,-0.00009337,-0.00016027,0.00002897,0.000103 72,-0.00009299,-0.00008706,-0.00001301,0.00004332,-0.00004488,-0.00002 040,-0.00000743,0.00002095,-0.00000732,0.00001820,0.00003624,-0.000004 14,-0.00000035,0.00001962,0.00001534,0.00000487,-0.00002346,-0.0000211 0,0.00001501,0.00000088,0.00000023,-0.00003595,0.00001111,-0.00001035, 0.00006223,-0.00012205,0.00002273,-0.00000749,-0.00004542,-0.00001617, 0.00002048,0.00007550,-0.00004580,-0.00001123,-0.00000103,0.00000091,0 .00002856,0.00002763,0.00002083,-0.00002118,-0.00000236,-0.00001044,0. 00000226,0.00000099,0.00000457,-0.00000833,0.00000236,-0.00000234,0.00 001596,0.00000025,-0.00000005,-0.00000952,-0.00001823,-0.00000235,0.00 000211,-0.00000022,0.00000128,0.00000073,-0.00000838,-0.00000250,0.000 00251,0.00000466,-0.00000640,-0.00000155,0.00000532,0.00000579,0.00000 349,0.00000371,0.00000561,-0.00000213,0.00000186,-0.00000261,0.0000065 0,0.00001122,0.00000027,0.00000462,0.00001526,0.00000271,-0.00000191,- 0.00000357,0.00000342,0.00001041,0.00001684,0.00000483,0.00002100,0.00 007548,-0.00002247,-0.00018914,-0.00381309,-0.00007544,-0.01657559,0.0 2698983,0.00046069,0.00081128,0.00099213,-0.00218701,-0.00084011,-0.00 348591,0.00084414,-0.00006788,0.00405708,0.00977214,0.00025493,-0.0424 5171,-0.04795167,0.00435456,-0.30426429,-0.00724608,0.00087665,-0.0410 2335,-0.00111828,0.00010345,0.00267824,0.00163648,0.00025954,-0.000582 47,-0.00057336,-0.00040794,0.00011185,0.00074490,0.00028063,0.00006490 ,-0.00026807,0.00004355,-0.00037177,-0.00013235,-0.00014149,0.00015435 ,0.00008988,-0.00002283,-0.00003423,0.00041087,0.00022410,-0.00011024, -0.00008603,-0.00024883,-0.00013434,0.00012805,0.00023212,0.00019661,0 .00002017,-0.00027187,-0.00062995,0.00011220,-0.00004098,0.00010008,0. 00000690,0.00003032,0.00001975,-0.00029913,0.00010636,-0.00002444,-0.0 0002098,-0.00006771,-0.00007366,-0.00000321,0.00004063,0.00008494,0.00 002395,-0.00000188,-0.00004139,-0.00008793,0.00005611,0.00001895,-0.00 000971,-0.00013769,-0.00006008,0.00045037,-0.00000520,0.00001299,0.000 01927,0.00001371,-0.00003273,-0.00025870,-0.00002822,0.00011375,0.0000 2212,-0.00001651,0.00000451,0.00002258,0.00002505,0.00001899,-0.000090 56,-0.00004246,-0.00006193,-0.00008476,0.00005941,-0.00003074,-0.00002 171,-0.00000132,0.00001759,-0.00054513,0.00022843,0.00003499,0.0000722 6,-0.00002509,-0.00005939,-0.00004134,-0.00001781,-0.00001344,-0.00031 236,-0.00013610,-0.00007216,0.00064485,-0.00013695,0.00440357,-0.13385 871,0.00025848,0.48744055,0.00001476,0.00008021,0.00004601,0.00003585, -0.00007919,-0.00009003,-0.00035046,0.00005987,0.00006920,0.00224849,0 .00001513,-0.00118284,0.00005814,-0.00007776,-0.00326642,0.00380216,-0 .00001511,-0.00618842,-0.00095785,-0.00002998,0.00026387,0.00008386,-0 .00001631,-0.00012846,-0.00001245,0.00002443,-0.00002233,0.00005185,-0 .00001152,0.00002323,-0.00001575,0.00001007,0.00000212,-0.00000407,-0. 00000451,0.00000580,0.00000126,-0.00001174,0.00000383,0.00000782,-0.00 000579,0.00000850,0.00002896,0.00001219,-0.00002414,-0.00005053,-0.000 02112,0.00003950,0.00007644,0.00008223,-0.00013222,-0.00006825,-0.0000 6215,0.00008866,-0.00000496,-0.00000353,-0.00000541,-0.00000776,0.0000 0500,-0.00000209,0.00000387,0.00000105,-0.00000048,-0.00000434,0.00000 022,0.00001303,0.00000085,-0.00000699,0.00001050,-0.00000242,0.0000032 8,-0.00000295,0.00000647,0.00000650,-0.00000664,-0.00002107,-0.0000017 4,0.00000065,0.00000698,0.00000070,0.00000601,0.00000002,0.00000306,-0 .00000102,-0.00000018,-0.00000477,0.00000220,-0.00000033,0.00000432,0. 00000860,-0.00000013,0.00000225,0.00000624,-0.00000071,-0.00000202,0.0 0000178,-0.00000106,-0.00000322,-0.00000076,0.00000514,-0.00000838,0.0 0001428,-0.00000038,0.00000438,-0.00000346,-0.00000251,-0.00000465,-0. 00000376,0.00001202,0.00000356,0.00000557,-0.00081137,-0.00000485,0.00 101651,-0.43100477,0.01323450,0.18037497,0.42650271,-0.00003964,-0.000 05271,0.00002474,-0.00001750,0.00011432,-0.00002703,0.00004370,0.00173 638,0.00006123,0.00008676,0.00241462,0.00010328,-0.00069119,-0.0026734 2,0.00056004,-0.00012993,-0.00114511,0.00008702,0.00003280,-0.00059721 ,-0.00002524,-0.00000668,0.00000494,0.00000759,0.00002541,0.00000315,- 0.00000182,0.00000128,0.00002569,-0.00001488,-0.00000266,-0.00000571,- 0.00000210,-0.00000882,-0.00002017,-0.00000538,-0.00000443,-0.00002174 ,0.00001330,-0.00000244,0.00001346,0.00000726,-0.00000897,0.00000023,- 0.00000060,0.00001366,-0.00000712,0.00000654,-0.00000310,0.00010528,-0 .00001844,0.00001745,0.00007201,0.00001988,-0.00000555,-0.00008969,0.0 0004747,0.00001756,-0.00000083,0.00000043,-0.00002840,-0.00002772,-0.0 0002191,0.00001862,0.00000273,0.00000894,-0.00000288,-0.00000172,-0.00 000534,0.00001016,-0.00000282,0.00000293,-0.00001652,0.00000073,0.0000 0271,0.00000436,0.00001900,0.00000247,-0.00000171,0.00000139,0.0000000 8,0.00000343,0.00000407,0.00000045,-0.00000252,-0.00000312,0.00000381, 0.00000116,-0.00000376,-0.00000588,-0.00000174,-0.00000312,-0.00000485 ,0.00000210,-0.00000221,0.00000248,-0.00000577,-0.00001084,-0.00000071 ,0.00000112,-0.00001708,-0.00000330,0.00000090,0.00000376,-0.00000265, -0.00000655,-0.00001513,-0.00000212,-0.00003429,-0.00005828,-0.0000434 0,0.00002109,0.00055057,-0.00002723,0.01385315,-0.00443098,-0.00551569 ,-0.01313436,0.00504647,-0.00018024,-0.00004352,-0.00009607,-0.0007597 1,0.00008627,0.00048662,0.00249262,-0.00002163,0.00052072,-0.00363577, 0.00019397,-0.00751689,0.04866945,-0.00147252,-0.02637378,0.00182012,- 0.00009984,0.00382971,0.00037065,-0.00002033,-0.00107430,-0.00020130,- 0.00003174,0.00015111,0.00017133,0.00008184,-0.00005326,-0.00003118,-0 .00003927,-0.00001949,0.00000667,0.00000148,0.00006100,0.00001350,0.00 001565,-0.00002000,-0.00001702,-0.00001595,0.00001453,-0.00008291,-0.0 0004657,0.00005954,0.00005131,0.00005742,-0.00000186,-0.00009061,-0.00 005819,0.00000969,0.00007952,0.00010160,0.00001861,-0.00011533,-0.0000 5189,0.00009131,-0.00001605,0.00000552,-0.00002309,0.00006262,-0.00002 628,0.00000665,0.00001365,0.00002023,0.00002116,-0.00001150,-0.0000070 0,-0.00000685,-0.00000189,-0.00000660,0.00001803,0.00001516,-0.0000091 1,-0.00000549,0.00001097,0.00003384,0.00000526,-0.00011727,0.00000119, 0.00000448,0.00000581,-0.00000180,0.00001593,0.00005742,0.00000557,-0. 00002216,-0.00000289,-0.00000285,0.00000145,-0.00000316,0.00000173,0.0 0000715,0.00001732,0.00001036,0.00001840,0.00001550,-0.00001312,0.0000 0748,0.00000436,-0.00000152,-0.00000380,0.00011826,-0.00005264,0.00000 101,-0.00001638,0.00000828,0.00001174,0.00000239,-0.00000268,-0.000002 50,0.00006558,0.00002101,0.00004300,-0.00251488,0.00007263,-0.00027325 ,0.12451891,-0.00342566,-0.10542032,-0.17061088,0.00474754,0.13561044, -0.00000153,0.00001743,0.00015905,0.00184523,0.00017919,0.00054850,0.0 0339317,-0.00015814,0.00103310,-0.28213497,0.00925651,-0.11485883,-0.0 1976628,0.00089368,-0.01702969,-0.00272981,0.00020032,0.00418546,0.000 17363,-0.00006084,0.00109234,0.00003621,0.00004103,-0.00005325,-0.0000 2403,-0.00003862,0.00000552,0.00003948,0.00003362,-0.00001943,-0.00001 213,-0.00000931,-0.00001448,-0.00001114,-0.00001073,0.00000553,0.00000 325,0.00000755,-0.00000693,0.00001801,0.00002187,-0.00000875,-0.000028 70,-0.00002064,0.00000214,0.00004710,0.00002732,-0.00002538,-0.0000722 1,-0.00006336,0.00004317,0.00005409,0.00003493,-0.00007761,0.00000687, -0.00000095,0.00000427,-0.00001355,0.00000573,0.00000012,-0.00000529,- 0.00000646,-0.00000533,0.00000212,0.00000144,-0.00000143,0.00000057,0. 00000304,-0.00000678,-0.00000364,0.00000172,0.00000201,-0.00000356,-0. 00001034,0.00000020,0.00003510,0.00000277,-0.00000311,-0.00000346,-0.0 0000004,-0.00000449,-0.00001402,-0.00000309,0.00000601,0.00000121,0.00 000086,-0.00000054,0.00000143,-0.00000044,-0.00000281,-0.00000451,-0.0 0000309,-0.00000640,-0.00000407,0.00000383,-0.00000240,-0.00000075,0.0 0000077,0.00000145,-0.00003122,0.00001490,-0.00000347,0.00000390,-0.00 000276,-0.00000203,0.00000004,-0.00000026,0.00000203,0.00000106,-0.000 01585,-0.00000120,-0.00108201,0.00003126,-0.00059158,0.00192431,-0.000 14717,-0.00057895,0.00035866,-0.00003672,-0.00007100,0.29718017,0.0000 2938,0.00044545,0.00015316,0.00002961,0.00768625,-0.00005536,0.0002637 2,0.00071148,0.00007437,0.00935478,-0.03223743,0.00443415,0.00058389,0 .00380016,0.00058162,0.00018009,0.00502203,-0.00010673,0.00001791,-0.0 0063292,-0.00007435,-0.00004821,-0.00075136,-0.00002370,0.00003018,-0. 00001458,-0.00004236,-0.00007351,-0.00007065,0.00012826,0.00004146,-0. 00000603,0.00002555,-0.00002929,-0.00001029,-0.00001983,0.00001483,-0. 00000150,0.00000457,-0.00000337,-0.00000311,0.00000400,-0.00000199,0.0 0000428,-0.00000717,0.00000660,0.00000124,-0.00000497,-0.00001482,0.00 000871,0.00001509,0.00002024,-0.00000423,-0.00002206,0.00000726,0.0000 0423,0.00000796,0.00000809,0.00000458,0.00000144,0.00000164,-0.0000026 8,-0.00000303,0.00000221,-0.00000025,0.00000363,0.00000022,-0.00000043 ,0.00000106,0.00000136,0.00000008,-0.00000004,-0.00000196,0.00000231,- 0.00000184,-0.00000152,0.00000223,-0.00000038,0.00000017,0.00000118,-0 .00000015,-0.00000069,0.00000794,0.00000279,-0.00000260,-0.00000110,-0 .00000024,0.00000179,-0.00000387,-0.00000170,-0.00000028,-0.00000054,- 0.00000040,0.00000066,-0.00000086,0.00000074,-0.00000109,-0.00000166,0 .00000009,0.00000163,-0.00000448,0.00000031,0.00000006,0.00000121,-0.0 0000049,-0.00000062,0.00000286,0.00000151,-0.00013604,-0.00003203,-0.0 0004056,0.00007613,0.00027867,0.00005638,-0.00016438,-0.00318902,-0.00 010496,-0.00003091,-0.00063105,-0.00000421,-0.01004531,0.02384662,-0.0 0150229,-0.00007976,0.00006910,0.00179792,0.00015847,-0.00492494,-0.02 955050,0.00109767,-0.00898850,-0.11683973,0.00446932,-0.12027135,0.015 75042,-0.00055905,0.01145828,0.00286858,-0.00000636,-0.00191339,0.0006 2781,-0.00004561,-0.00099101,-0.00005965,0.00002574,0.00008203,0.00008 102,-0.00005008,-0.00000707,0.00017290,0.00011605,-0.00045857,-0.00016 948,-0.00003962,-0.00008192,-0.00001506,-0.00002113,0.00000726,0.00000 528,-0.00000257,0.00000866,0.00001082,0.00001483,0.00002742,0.00000889 ,-0.00001191,-0.00001860,-0.00002461,0.00000581,0.00003083,0.00004699, -0.00000539,-0.00005109,-0.00003852,-0.00001915,0.00005970,-0.00000573 ,0.00000840,-0.00000049,-0.00001049,0.00000266,0.00000036,0.00000432,- 0.00000018,-0.00000054,-0.00000550,0.00000276,0.00000832,0.00000209,-0 .00000280,-0.00000036,-0.00000423,0.00000377,0.00000110,0.00000134,-0. 00000458,-0.00000449,0.00001236,-0.00000017,0.00000656,0.00000629,0.00 000198,0.00000524,-0.00000965,-0.00000531,0.00000299,0.00000247,-0.000 00419,0.00000136,0.00000371,0.00000715,0.00000917,-0.00000557,-0.00000 222,-0.00000141,-0.00000588,0.00000340,-0.00000105,-0.00000107,-0.0000 0044,0.00000067,-0.00002606,0.00001059,0.00000307,0.00000285,-0.000000 69,-0.00000236,-0.00000358,-0.00000253,-0.00000363,-0.00001865,-0.0000 1175,0.00000569,0.00098583,-0.00001851,0.00053162,-0.00094223,-0.00002 315,0.00166023,-0.00029061,-0.00000086,0.00016896,0.12674058,-0.004961 21,0.12244652,0.00097136,0.00045804,0.00206435,-0.02034600,0.00061774, 0.01723968,-0.25354420,0.00645124,0.12350545,0.00477619,-0.00008758,-0 .00261687,0.00153798,0.00023519,-0.00128046,0.00023941,0.00000768,-0.0 0094662,-0.00355735,0.00032391,-0.00413576,-0.00040758,0.00020600,0.00 131101,0.00011853,-0.00001458,0.00036648,0.00012209,-0.00016528,-0.000 29345,0.00001036,-0.00002754,-0.00002522,0.00006542,0.00003979,0.00004 712,0.00000892,0.00002355,-0.00002806,0.00008640,-0.00002684,-0.000143 29,0.00002337,-0.00002192,0.00006669,-0.00004376,0.00012051,0.00016880 ,-0.00029826,-0.00020294,-0.00041364,0.00002112,-0.00000779,0.00000185 ,0.00001353,0.00002387,0.00001359,-0.00008153,0.00001183,-0.00004363,0 .00000408,-0.00000765,-0.00000811,0.00000842,0.00000253,-0.00001113,-0 .00000284,0.00001048,-0.00001649,0.00000005,-0.00000282,0.00000255,-0. 00000827,-0.00001584,0.00000829,0.00003665,-0.00000393,-0.00000047,-0. 00000926,0.00000112,-0.00002115,-0.00004087,-0.00000039,0.00000733,0.0 0000056,0.00001175,-0.00000514,-0.00000182,-0.00001122,-0.00002065,-0. 00000354,-0.00000304,-0.00000937,-0.00000310,0.00000357,-0.00000312,0. 00000121,0.00000479,0.00000102,-0.00001456,0.00001391,-0.00001720,0.00 000267,-0.00000537,0.00000189,0.00000322,0.00001359,0.00000853,-0.0001 7927,-0.00006421,-0.00006747,-0.00002832,-0.00004067,0.00014889,0.0000 6971,0.00001238,0.00022037,0.00006478,-0.00000544,-0.00012311,0.000841 88,-0.00019080,0.00033941,0.26954337,-0.00090073,-0.00261546,0.0003536 7,0.00105890,0.00319516,-0.00117229,0.00660589,-0.03668603,-0.00352473 ,-0.00024350,0.00262587,0.00027618,0.00025823,0.00774037,0.00011318,-0 .00006134,-0.00028897,-0.00004109,0.00031219,0.00603116,0.00038486,0.0 0005161,0.00004202,-0.00020443,0.00002375,0.00001219,0.00005727,0.0000 7402,-0.00013639,-0.00020738,-0.00006478,0.00002899,-0.00002498,-0.000 04699,-0.00002489,-0.00002794,0.00000391,-0.00002168,0.00002376,0.0000 0001,-0.00000619,-0.00000107,-0.00000084,0.00000563,0.00000018,0.00000 252,-0.00001865,0.00000080,-0.00009697,0.00004537,0.00006115,0.0000025 3,-0.00000253,0.00000109,0.00001140,-0.00001900,-0.00003058,0.00000369 ,0.00000011,0.00000382,-0.00000418,-0.00000450,0.00000090,0.00000305,- 0.00000040,0.00000308,0.00000108,-0.00000057,0.00000278,0.00000017,-0. 00000036,-0.00000045,-0.00000050,0.00000186,-0.00000325,-0.00000153,0. 00000157,-0.00000009,0.00000004,0.00000027,0.00000301,0.00000307,0.000 00429,-0.00000214,-0.00000019,-0.00000343,0.00000178,-0.00000007,0.000 00122,0.00000141,-0.00000095,-0.00000058,-0.00000017,0.00000114,-0.000 00094,0.00000072,-0.00000132,-0.00000243,0.00000024,0.00000154,-0.0000 0434,0.00000222,0.00000050,0.00000109,-0.00000091,-0.00000565,-0.00000 395,-0.00000445,-0.00004457,0.00001373,0.00003805,-0.00002431,-0.00078 039,-0.00002466,-0.00000672,0.00023576,0.00000546,-0.00000427,-0.00025 555,0.00000235,-0.00015907,-0.00418509,-0.00005763,-0.00731181,0.02568 364,-0.00115417,0.00014131,0.00068757,-0.01224961,0.00021829,0.0105884 1,0.12325993,-0.00363326,-0.13906082,0.02885765,-0.00070282,-0.0132870 9,-0.00252115,0.00016580,-0.00462626,-0.00070465,0.00005499,-0.0006096 6,-0.00282216,0.00001537,-0.00090215,-0.00054642,0.00019791,0.00045321 ,-0.00001901,0.00006112,0.00016726,0.00011445,-0.00002802,0.00005879,0 .00003865,0.00001764,0.00002652,0.00004136,0.00002478,0.00000469,-0.00 000538,0.00000114,-0.00000433,0.00000911,-0.00003524,-0.00003089,0.000 00947,0.00001235,0.00003587,-0.00004460,0.00003041,0.00004178,-0.00011 723,-0.00004808,-0.00012774,-0.00001029,-0.00001713,0.00001704,0.00000 114,0.00000744,-0.00000425,-0.00001492,0.00000102,-0.00001415,0.000004 90,0.00000089,0.00000280,0.00000147,-0.00000183,-0.00000497,-0.0000011 6,0.00000140,0.00000245,0.00000360,-0.00000330,-0.00000175,0.00000142, 0.00000547,0.00000216,-0.00001763,-0.00000284,-0.00000313,-0.00000265, -0.00000105,-0.00000241,0.00000864,0.00000465,-0.00000626,-0.00000204, 0.00000264,-0.00000097,-0.00000251,-0.00000409,-0.00000429,0.00000480, 0.00000260,0.00000293,0.00000488,-0.00000342,0.00000142,0.00000104,0.0 0000037,-0.00000059,0.00002677,-0.00001133,-0.00000047,-0.00000253,0.0 0000141,0.00000123,0.00000111,0.00000148,0.00000373,0.00000878,-0.0000 2526,0.00000002,0.00010839,-0.00000918,0.00003710,0.00175274,-0.000064 36,-0.00089556,0.00009015,-0.00000571,-0.00051472,-0.00036612,-0.00001 247,0.00118764,-0.13369257,0.00375508,0.14643881,-0.06658218,-0.058529 90,0.02015111,0.00104415,-0.00049823,0.00160521,-0.00035358,-0.0001477 0,-0.00203251,-0.00045251,-0.00001130,0.00142413,0.00148240,0.00001803 ,-0.00005951,-0.00075361,0.00019238,-0.00100775,-0.00012024,0.00007213 ,0.00153220,-0.00032661,-0.00015043,0.00004830,0.00153986,-0.00198678, -0.00018404,-0.01038271,-0.02969406,0.00734898,0.00160889,0.00040339,0 .00024367,-0.00537825,-0.00096978,-0.00215396,-0.00025764,0.00103162,0 .00020530,-0.00004596,0.00025280,-0.00018918,0.00001356,0.00005620,-0. 00002357,0.00000077,0.00000878,0.00001376,0.00002260,-0.00000073,0.000 01325,-0.00000318,0.00000999,0.00001192,-0.00002500,0.00004603,0.00003 839,-0.00000628,-0.00000081,0.00000377,0.00001521,0.00000952,-0.000003 32,-0.00005336,-0.00001516,-0.00001430,-0.00001480,0.00000473,-0.00001 467,0.00001747,0.00001947,0.00000156,0.00000259,0.00001618,0.00003785, 0.00000964,-0.00000825,-0.00000599,0.00000581,0.00002624,0.00000382,-0 .00002563,-0.00010803,-0.00001054,-0.00000875,0.00005188,-0.00003992,0 .00002013,0.00002258,0.00006202,0.00001070,0.00000165,0.00000259,-0.00 001234,0.00000458,-0.00000103,0.00000844,0.00000643,-0.00000076,-0.000 00251,0.00001254,0.00000524,-0.00000025,-0.00000095,0.00000116,0.00021 836,0.00018350,0.00003921,0.00005527,0.00021041,0.00003282,-0.00002291 ,-0.00004715,0.00003315,-0.00015685,-0.00000494,-0.00017891,-0.0000175 2,-0.00001476,0.00003151,-0.00002076,0.00000959,0.00001713,-0.00019462 ,-0.00007723,-0.00000260,0.07229255,-0.05953542,-0.25456979,0.06606571 ,0.00053561,0.00320669,0.00235470,-0.00079428,0.00101597,-0.00031043,0 .00000732,0.00020885,0.00061817,0.00008818,-0.00000170,-0.00043814,0.0 0005597,-0.00012768,0.00028209,0.00082068,-0.00033680,-0.00036455,0.00 020372,0.00031825,-0.00012663,0.00043858,0.00030567,-0.00009723,-0.002 58377,-0.00807454,0.00088262,0.00001836,0.00066455,-0.00053998,-0.0016 4349,0.00111691,-0.00098853,-0.00035176,0.00055148,0.00040554,0.000001 17,0.00026214,0.00002236,-0.00004317,-0.00002490,-0.00003942,0.0000146 5,0.00002205,0.00000612,0.00000976,-0.00002558,-0.00000972,-0.00000537 ,0.00000786,0.00000599,-0.00000722,0.00001748,0.00001891,-0.00001715,0 .00000485,0.00000273,0.00000300,0.00000103,-0.00000506,-0.00003025,-0. 00000281,0.00000715,-0.00000886,0.00000545,-0.00001986,-0.00000051,0.0 0001216,-0.00000122,-0.00000097,-0.00000972,0.00001657,0.00003038,0.00 000496,0.00002609,0.00001000,0.00001988,-0.00000754,-0.00005096,-0.000 08032,0.00000456,-0.00000606,0.00004355,-0.00001633,0.00001555,0.00001 097,0.00003508,0.00000058,-0.00000287,-0.00000401,-0.00001628,0.000009 24,-0.00000313,0.00000402,0.00000613,-0.00000260,-0.00004117,0.0000245 0,-0.00001289,-0.00000145,-0.00000420,0.00000130,0.00017131,0.00001293 ,-0.00002927,0.00015559,0.00008885,-0.00015342,-0.00000057,0.00002137, 0.00005012,0.00001476,-0.00001798,0.00030377,0.00001076,-0.00002855,-0 .00003783,0.00000647,-0.00001407,0.00005121,0.00017537,-0.00044457,0.0 0011671,0.06775102,0.27698559,0.02186204,0.07077890,-0.06764220,0.0090 1196,0.02940883,-0.01716459,0.00164373,-0.00049334,0.00081767,0.000553 64,-0.00111039,-0.00071957,0.00038688,0.00021947,0.00103557,-0.0004898 8,-0.00151712,-0.00103531,-0.00199948,0.00059559,-0.00090573,-0.000274 71,0.00082206,-0.00037830,0.00086996,0.00031121,-0.00038749,-0.0051583 7,-0.01406071,0.00315759,0.00039933,-0.00046697,0.00081020,-0.00345243 ,-0.00076791,-0.00019447,0.00022714,-0.00006502,0.00008261,-0.00001633 ,-0.00018921,0.00008504,0.00005013,0.00005417,-0.00009587,0.00000724,- 0.00004519,-0.00007110,0.00007692,0.00008989,0.00020644,-0.00007510,-0 .00002114,0.00006681,-0.00001511,-0.00002341,-0.00004267,0.00003198,-0 .00000307,0.00002919,0.00000351,-0.00000744,0.00000534,-0.00001137,0.0 0001404,0.00006226,0.00000917,-0.00001422,0.00001506,-0.00001858,0.000 01165,-0.00000537,0.00001043,-0.00000782,-0.00003843,0.00001386,-0.000 01713,0.00001434,0.00001826,0.00001036,0.00001499,0.00002723,-0.000015 30,0.00002370,-0.00000083,0.00001527,0.00000813,0.00000308,-0.00000519 ,0.00003794,-0.00000541,-0.00000450,0.00000343,-0.00000936,0.00000465, 0.00000278,-0.00000711,-0.00000464,-0.00000499,-0.00004399,0.00001126, 0.00001929,0.00000623,0.00000065,-0.00000764,-0.00003026,0.00002291,-0 .00005370,0.00035268,0.00000880,0.00018377,0.00003546,-0.00014108,-0.0 0026829,-0.00010253,0.00007467,-0.00149814,-0.00009659,0.00002465,0.00 012697,-0.00005971,-0.00000708,-0.00006167,-0.00053369,0.00059291,0.00 016061,-0.01984614,-0.07397258,0.07998771,-0.16915256,0.11215455,0.059 84072,-0.00029424,-0.00074803,0.00191514,0.00012795,-0.00043482,-0.002 38427,0.00009669,-0.00065789,0.00083328,0.00048692,-0.00018766,-0.0002 0166,-0.00028317,0.00009903,-0.00018380,0.00025144,0.00018790,0.000092 89,0.00028938,0.00019357,-0.00048156,-0.00443720,-0.00284369,-0.004569 66,-0.02085380,0.01923907,0.01105254,0.00069893,0.00009900,-0.00034107 ,0.00131191,-0.00042209,0.00067096,0.00037601,-0.00006743,-0.00021348, -0.00065633,0.00124272,0.00170585,-0.00047904,-0.00035411,-0.00053363, 0.00003766,0.00005677,-0.00011362,0.00006832,-0.00011300,0.00009109,-0 .00005597,0.00001927,0.00009175,-0.00000893,0.00001641,-0.00001263,-0. 00001296,0.00001230,0.00005423,0.00000111,-0.00001395,0.00000181,-0.00 003933,-0.00003796,0.00004816,0.00001085,0.00000061,-0.00001352,-0.000 02015,0.00004197,0.00000716,0.00001452,-0.00001597,-0.00001811,0.00008 444,0.00015490,0.00022429,0.00001685,0.00001841,-0.00002160,-0.0000069 1,-0.00000938,0.00021245,0.00001990,0.00002014,-0.00002175,0.00001429, -0.00002331,-0.00003990,-0.00003672,-0.00001339,-0.00002666,-0.0000353 0,0.00001858,-0.00001618,-0.00000848,-0.00001410,0.00000142,-0.0002474 4,0.00004740,-0.00006429,-0.00001333,0.00001590,-0.00001221,-0.0000609 2,-0.00010838,-0.00000229,0.00002112,-0.00005259,0.00002957,-0.0000115 3,0.00003045,0.00004509,-0.00000041,0.00007889,-0.00012221,-0.00003223 ,0.00005787,-0.00001152,0.00000015,0.00006390,0.00004011,0.00019387,0. 00063829,-0.00005106,0.00684966,-0.00540406,-0.00335388,0.18577497,0.1 1307572,-0.15360234,-0.05706986,-0.00275685,0.00268428,0.00205629,0.00 079905,0.00098133,0.00054547,-0.00005692,0.00004213,-0.00056814,-0.000 55767,0.00005360,0.00028774,0.00003737,-0.00007160,0.00056359,-0.00033 215,-0.00014411,0.00001661,0.00019121,0.00020998,-0.00002775,-0.001323 81,-0.00022469,-0.00077713,-0.00763509,0.00548746,0.00389654,0.0005442 8,-0.00010115,0.00020269,0.00021037,0.00099117,0.00042671,-0.00017858, 0.00053450,0.00014341,-0.00032270,0.00057026,0.00011834,-0.00015109,-0 .00002969,-0.00007010,0.00000104,0.00001312,-0.00002974,-0.00000923,0. 00000452,0.00001263,0.00000708,0.00000350,-0.00000130,-0.00000665,0.00 000548,0.00000686,0.00000916,-0.00000621,0.00000607,0.00000076,0.00000 023,0.00000449,-0.00001703,-0.00003120,-0.00002427,-0.00000716,0.00000 334,-0.00000320,0.00001092,0.00000390,0.00000055,0.00000943,0.00000882 ,0.00002104,-0.00002168,0.00003888,0.00003299,-0.00000658,0.00000578,- 0.00000260,0.00000246,-0.00002886,0.00001332,0.00000087,0.00000392,-0. 00001288,0.00000404,0.00000916,-0.00000901,0.00000714,0.00000494,0.000 00116,0.00000312,-0.00000413,-0.00000154,0.00000022,-0.00000452,-0.000 00041,0.00000122,-0.00001441,-0.00001028,-0.00001166,0.00000625,-0.000 00014,0.00011239,0.00000321,0.00003140,0.00007176,0.00001243,-0.000040 82,-0.00000540,-0.00004842,0.00002971,0.00000529,-0.00000368,-0.000289 01,-0.00001887,-0.00001318,0.00002426,0.00000694,-0.00003228,-0.000042 95,-0.00055117,-0.00016341,-0.00023288,0.02184455,-0.02118328,-0.01011 151,-0.12298608,0.16402497,0.05942872,-0.05653011,-0.07716266,0.023640 67,-0.01999136,-0.01610626,0.00222710,0.00066265,0.00149619,0.00025921 ,0.00042255,-0.00036233,0.00012916,-0.00028974,0.00064261,0.00090860,0 .00115664,-0.00050269,-0.00264401,-0.00117895,-0.00400891,-0.00048810, -0.00038216,-0.00006767,-0.00234745,-0.00088919,-0.00130998,-0.0094424 6,0.00985094,0.00565833,0.00060672,0.00036432,0.00020505,0.00073840,0. 00003623,0.00049603,0.00013391,-0.00018572,-0.00016313,-0.00048592,0.0 0037957,0.00071586,-0.00018169,-0.00009833,-0.00023521,0.00001170,-0.0 0002120,-0.00008497,0.00008297,-0.00000051,0.00017929,-0.00006831,0.00 000228,0.00007057,-0.00001715,0.00001540,-0.00001545,0.00002541,0.0000 0016,0.00003478,0.00000783,0.00000116,0.00000984,-0.00002274,-0.000016 93,0.00002722,0.00000892,-0.00000757,0.00000828,-0.00001122,0.00001611 ,0.00000099,0.00001362,0.00000206,-0.00001808,0.00000957,0.00004783,0. 00008339,0.00001191,0.00000099,0.00000549,0.00003724,0.00001490,0.0000 7993,0.00000689,0.00000083,-0.00000030,0.00000225,-0.00001232,-0.00000 611,-0.00001034,-0.00000279,-0.00000188,-0.00000910,0.00000521,-0.0000 0409,-0.00000312,-0.00000547,-0.00000093,-0.00008429,0.00001347,-0.000 01239,-0.00000788,0.00000790,-0.00000596,-0.00003651,-0.00004405,-0.00 001593,0.00013100,0.00000351,0.00006659,0.00000228,0.00022722,-0.00049 565,-0.00013840,-0.00000320,-0.00081379,-0.00004171,0.00000030,0.00011 687,-0.00002979,-0.00000143,-0.00000032,-0.00106664,-0.00035770,0.0001 8044,-0.00713934,0.00590284,0.00361809,-0.06414793,0.06088368,0.087698 84\\0.00003609,0.00000919,-0.00003570,-0.00003152,-0.00000140,0.000066 04,0.00001783,-0.00000610,-0.00003140,-0.00004734,0.00000365,0.0000183 4,0.00005763,-0.00000894,0.00006021,-0.00001537,0.00000308,-0.00006446 ,0.00007703,0.00000346,0.00002097,-0.00005193,0.00002035,-0.00003429,0 .00002160,-0.00000699,0.00005479,-0.00000340,-0.00002260,-0.00003066,0 .00000170,0.00000408,0.00001335,0.00000629,0.00001594,0.00000184,0.000 00045,-0.00002518,-0.00000420,-0.00005402,-0.00002029,0.00003224,0.000 01612,0.00003247,-0.00000254,-0.00002140,-0.00000846,0.00001001,0.0000 3395,-0.00000012,-0.00001322,-0.00000512,0.00000323,-0.00000876,-0.000 00440,-0.00000446,0.00000628,0.00000560,-0.00000930,0.00000643,0.00000 066,0.00000515,-0.00000678,-0.00002199,-0.00007510,-0.00000159,0.00000 058,0.00000862,0.00001749,0.00000883,0.00000573,0.00000465,-0.00001026 ,0.00002016,0.00000571,-0.00001243,-0.00000091,-0.00005323,-0.00002008 ,-0.00001410,0.00005047,0.00003045,0.00002652,-0.00007135,-0.00001052, -0.00001411,0.00000405,-0.00000164,0.00000757,0.00001544,0.00000543,0. 00001832,-0.00000752,-0.00000953,-0.00000667,0.00000911,0.00001375,-0. 00000001,0.00000372,-0.00002312,0.00001149,-0.00000084,0.00001998,-0.0 0000035,0.00001601,0.00001206,0.00002706,-0.00000283,0.00000838,0.0000 0234,-0.00001371,0.00000116,-0.00001110,-0.00000069,-0.00000269,-0.000 00078,-0.00003618,-0.00000259,-0.00000563,-0.00000611,0.00000553,-0.00 000331,-0.00002224,-0.00000716,0.00000483,0.00001617,-0.00001288,-0.00 000336,0.00000283,-0.00001169,0.00001601,0.00001215\\\@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 1 hours 50 minutes 47.8 seconds. File lengths (MBytes): RWF= 606 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 17:14:40 2019.