Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/179460/Gau-8192.inp" -scrdir="/scratch/webmo-13362/179460/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8193. 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 10-Oct-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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 H 16 B16 15 A15 14 D14 0 H 16 B17 15 A16 14 D15 0 H 16 B18 15 A17 14 D16 0 C 15 B19 16 A18 17 D17 0 C 8 B20 7 A19 2 D18 0 H 21 B21 8 A20 7 D19 0 H 21 B22 8 A21 7 D20 0 H 20 B23 15 A22 16 D21 0 H 20 B24 15 A23 16 D22 0 C 15 B25 16 A24 17 D23 0 C 26 B26 15 A25 16 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 28 A29 14 D28 0 H 27 B31 28 A30 14 D29 0 H 26 B32 15 A31 16 D30 0 O 26 B33 15 A32 16 D31 0 H 34 B34 26 A33 15 D32 0 H 14 B35 9 A34 10 D33 0 H 8 B36 7 A35 2 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 1.51328 B2 1.34524 B3 1.33912 B4 1.34123 B5 1.34372 B6 1.35069 B7 1.52643 B8 1.5466 B9 1.53075 B10 1.11559 B11 1.11592 B12 1.11453 B13 1.53204 B14 1.54212 B15 1.54539 B16 1.11353 B17 1.11235 B18 1.11076 B19 1.53642 B20 1.54636 B21 1.1147 B22 1.11419 B23 1.11554 B24 1.11563 B25 1.54391 B26 1.54467 B27 1.53364 B28 1.1151 B29 1.11584 B30 1.11577 B31 1.11599 B32 1.11805 B33 1.40651 B34 0.94202 B35 1.11799 B36 1.11676 B37 1.09951 B38 1.36037 B39 0.97111 B40 1.10353 B41 1.1035 B42 1.11601 B43 1.11617 A1 117.73824 A2 121.49474 A3 120.39813 A4 117.40382 A5 119.35542 A6 121.42352 A7 111.38272 A8 113.55973 A9 109.38838 A10 110.57897 A11 107.54129 A12 112.63927 A13 112.29128 A14 114.95981 A15 110.71669 A16 112.81585 A17 113.56925 A18 110.18887 A19 115.7277 A20 111.15629 A21 109.05846 A22 109.88464 A23 109.68011 A24 109.63425 A25 104.61931 A26 119.57641 A27 109.90346 A28 112.39906 A29 110.1485 A30 111.38814 A31 110.61224 A32 112.47395 A33 107.40352 A34 106.41377 A35 104.63862 A36 120.3535 A37 121.4171 A38 107.69613 A39 119.60677 A40 118.68922 A41 107.40953 A42 110.28195 D1 -179.50025 D2 0.21974 D3 -0.37117 D4 0.70136 D5 -179.69026 D6 -20.24553 D7 166.33137 D8 167.55166 D9 -74.60547 D10 52.8777 D11 172.81987 D12 -177.86237 D13 61.27131 D14 -179.24643 D15 61.24044 D16 -60.10103 D17 -57.79011 D18 -147.5605 D19 -61.00445 D20 56.08532 D21 53.73125 D22 170.39746 D23 70.25358 D24 79.60974 D25 -56.01848 D26 -42.79933 D27 77.15689 D28 130.29452 D29 -110.63749 D30 -162.01642 D31 -41.99762 D32 -173.89929 D33 63.39821 D34 95.91601 D35 -178.21069 D36 179.35976 D37 -179.2293 D38 -179.9885 D39 -179.65442 D40 -72.64004 D41 43.9725 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) 1.1162 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) 1.3391 estimate D2E/DX2 ! ! R8 R(3,42) 1.1035 estimate D2E/DX2 ! ! R9 R(4,5) 1.3412 estimate D2E/DX2 ! ! R10 R(4,41) 1.1035 estimate D2E/DX2 ! ! R11 R(5,6) 1.3437 estimate D2E/DX2 ! ! R12 R(5,39) 1.3604 estimate D2E/DX2 ! ! R13 R(6,7) 1.3472 estimate D2E/DX2 ! ! R14 R(6,38) 1.0995 estimate D2E/DX2 ! ! R15 R(7,8) 1.5264 estimate D2E/DX2 ! ! R16 R(8,9) 1.5466 estimate D2E/DX2 ! ! R17 R(8,21) 1.5464 estimate D2E/DX2 ! ! R18 R(8,37) 1.1168 estimate D2E/DX2 ! ! R19 R(9,10) 1.5318 estimate D2E/DX2 ! ! R20 R(9,13) 1.1145 estimate D2E/DX2 ! ! R21 R(9,14) 1.532 estimate D2E/DX2 ! ! R22 R(10,11) 1.1156 estimate D2E/DX2 ! ! R23 R(10,12) 1.1159 estimate D2E/DX2 ! ! R24 R(14,15) 1.5421 estimate D2E/DX2 ! ! R25 R(14,28) 1.5336 estimate D2E/DX2 ! ! R26 R(14,36) 1.118 estimate D2E/DX2 ! ! R27 R(15,16) 1.5454 estimate D2E/DX2 ! ! R28 R(15,20) 1.5364 estimate D2E/DX2 ! ! R29 R(15,26) 1.5439 estimate D2E/DX2 ! ! R30 R(16,17) 1.1135 estimate D2E/DX2 ! ! R31 R(16,18) 1.1124 estimate D2E/DX2 ! ! R32 R(16,19) 1.1108 estimate D2E/DX2 ! ! R33 R(20,21) 1.5425 estimate D2E/DX2 ! ! R34 R(20,24) 1.1155 estimate D2E/DX2 ! ! R35 R(20,25) 1.1156 estimate D2E/DX2 ! ! R36 R(21,22) 1.1147 estimate D2E/DX2 ! ! R37 R(21,23) 1.1142 estimate D2E/DX2 ! ! R38 R(26,27) 1.5447 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) 1.5443 estimate D2E/DX2 ! ! R42 R(27,31) 1.1158 estimate D2E/DX2 ! ! R43 R(27,32) 1.116 estimate D2E/DX2 ! ! R44 R(28,29) 1.1151 estimate D2E/DX2 ! ! R45 R(28,30) 1.1158 estimate D2E/DX2 ! ! R46 R(34,35) 0.942 estimate D2E/DX2 ! ! R47 R(39,40) 0.9711 estimate D2E/DX2 ! ! A1 A(2,1,10) 113.5597 estimate D2E/DX2 ! ! A2 A(2,1,43) 107.4095 estimate D2E/DX2 ! ! A3 A(2,1,44) 110.2819 estimate D2E/DX2 ! ! A4 A(10,1,43) 109.3454 estimate D2E/DX2 ! ! A5 A(10,1,44) 108.7618 estimate D2E/DX2 ! ! A6 A(43,1,44) 107.2906 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.7382 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.906 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.3554 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.4947 estimate D2E/DX2 ! ! A11 A(2,3,42) 119.8159 estimate D2E/DX2 ! ! A12 A(4,3,42) 118.6892 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3981 estimate D2E/DX2 ! ! A14 A(3,4,41) 119.994 estimate D2E/DX2 ! ! A15 A(5,4,41) 119.6068 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.4038 estimate D2E/DX2 ! ! A17 A(4,5,39) 121.4171 estimate D2E/DX2 ! ! A18 A(6,5,39) 121.1785 estimate D2E/DX2 ! ! A19 A(5,6,7) 123.5882 estimate D2E/DX2 ! ! A20 A(5,6,38) 116.0566 estimate D2E/DX2 ! ! A21 A(7,6,38) 120.3535 estimate D2E/DX2 ! ! A22 A(2,7,6) 117.7445 estimate D2E/DX2 ! ! A23 A(2,7,8) 121.4235 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.8093 estimate D2E/DX2 ! ! A25 A(7,8,9) 111.3827 estimate D2E/DX2 ! ! A26 A(7,8,21) 115.7277 estimate D2E/DX2 ! ! A27 A(7,8,37) 104.6386 estimate D2E/DX2 ! ! A28 A(9,8,21) 110.5022 estimate D2E/DX2 ! ! A29 A(9,8,37) 107.7633 estimate D2E/DX2 ! ! A30 A(21,8,37) 106.2322 estimate D2E/DX2 ! ! A31 A(8,9,10) 108.6329 estimate D2E/DX2 ! ! A32 A(8,9,13) 109.7768 estimate D2E/DX2 ! ! A33 A(8,9,14) 109.3542 estimate D2E/DX2 ! ! A34 A(10,9,13) 107.5413 estimate D2E/DX2 ! ! A35 A(10,9,14) 112.6393 estimate D2E/DX2 ! ! A36 A(13,9,14) 108.8584 estimate D2E/DX2 ! ! A37 A(1,10,9) 108.4055 estimate D2E/DX2 ! ! A38 A(1,10,11) 109.3884 estimate D2E/DX2 ! ! A39 A(1,10,12) 110.579 estimate D2E/DX2 ! ! A40 A(9,10,11) 111.3023 estimate D2E/DX2 ! ! A41 A(9,10,12) 109.9689 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.2033 estimate D2E/DX2 ! ! A43 A(9,14,15) 112.2913 estimate D2E/DX2 ! ! A44 A(9,14,28) 119.5764 estimate D2E/DX2 ! ! A45 A(9,14,36) 106.4138 estimate D2E/DX2 ! ! A46 A(15,14,28) 103.7298 estimate D2E/DX2 ! ! A47 A(15,14,36) 108.6374 estimate D2E/DX2 ! ! A48 A(28,14,36) 105.6808 estimate D2E/DX2 ! ! A49 A(14,15,16) 114.9598 estimate D2E/DX2 ! ! A50 A(14,15,20) 107.3621 estimate D2E/DX2 ! ! A51 A(14,15,26) 99.0471 estimate D2E/DX2 ! ! A52 A(16,15,20) 110.1889 estimate D2E/DX2 ! ! A53 A(16,15,26) 109.6343 estimate D2E/DX2 ! ! A54 A(20,15,26) 115.3918 estimate D2E/DX2 ! ! A55 A(15,16,17) 110.7167 estimate D2E/DX2 ! ! A56 A(15,16,18) 112.8159 estimate D2E/DX2 ! ! A57 A(15,16,19) 113.5693 estimate D2E/DX2 ! ! A58 A(17,16,18) 106.711 estimate D2E/DX2 ! ! A59 A(17,16,19) 106.0268 estimate D2E/DX2 ! ! A60 A(18,16,19) 106.5224 estimate D2E/DX2 ! ! A61 A(15,20,21) 111.6059 estimate D2E/DX2 ! ! A62 A(15,20,24) 109.8846 estimate D2E/DX2 ! ! A63 A(15,20,25) 109.6801 estimate D2E/DX2 ! ! A64 A(21,20,24) 110.6453 estimate D2E/DX2 ! ! A65 A(21,20,25) 108.4468 estimate D2E/DX2 ! ! A66 A(24,20,25) 106.4297 estimate D2E/DX2 ! ! A67 A(8,21,20) 113.3784 estimate D2E/DX2 ! ! A68 A(8,21,22) 111.1563 estimate D2E/DX2 ! ! A69 A(8,21,23) 109.0585 estimate D2E/DX2 ! ! A70 A(20,21,22) 106.1454 estimate D2E/DX2 ! ! A71 A(20,21,23) 110.3889 estimate D2E/DX2 ! ! A72 A(22,21,23) 106.473 estimate D2E/DX2 ! ! A73 A(15,26,27) 104.6193 estimate D2E/DX2 ! ! A74 A(15,26,33) 110.6122 estimate D2E/DX2 ! ! A75 A(15,26,34) 112.474 estimate D2E/DX2 ! ! A76 A(27,26,33) 109.9711 estimate D2E/DX2 ! ! A77 A(27,26,34) 111.8471 estimate D2E/DX2 ! ! A78 A(33,26,34) 107.3449 estimate D2E/DX2 ! ! A79 A(26,27,28) 106.0756 estimate D2E/DX2 ! ! A80 A(26,27,31) 111.664 estimate D2E/DX2 ! ! A81 A(26,27,32) 110.2139 estimate D2E/DX2 ! ! A82 A(28,27,31) 110.1485 estimate D2E/DX2 ! ! A83 A(28,27,32) 111.3881 estimate D2E/DX2 ! ! A84 A(31,27,32) 107.4027 estimate D2E/DX2 ! ! A85 A(14,28,27) 103.6903 estimate D2E/DX2 ! ! A86 A(14,28,29) 109.9035 estimate D2E/DX2 ! ! A87 A(14,28,30) 112.3991 estimate D2E/DX2 ! ! A88 A(27,28,29) 111.1072 estimate D2E/DX2 ! ! A89 A(27,28,30) 112.0356 estimate D2E/DX2 ! ! A90 A(29,28,30) 107.7198 estimate D2E/DX2 ! ! A91 A(26,34,35) 107.4035 estimate D2E/DX2 ! ! A92 A(5,39,40) 107.6961 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 166.3314 estimate D2E/DX2 ! ! D2 D(10,1,2,7) -13.8779 estimate D2E/DX2 ! ! D3 D(43,1,2,3) -72.64 estimate D2E/DX2 ! ! D4 D(43,1,2,7) 107.1507 estimate D2E/DX2 ! ! D5 D(44,1,2,3) 43.9725 estimate D2E/DX2 ! ! D6 D(44,1,2,7) -136.2368 estimate D2E/DX2 ! ! D7 D(2,1,10,9) 46.0179 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 167.5517 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -74.6055 estimate D2E/DX2 ! ! D10 D(43,1,10,9) -73.918 estimate D2E/DX2 ! ! D11 D(43,1,10,11) 47.6157 estimate D2E/DX2 ! ! D12 D(43,1,10,12) 165.4586 estimate D2E/DX2 ! ! D13 D(44,1,10,9) 169.2139 estimate D2E/DX2 ! ! D14 D(44,1,10,11) -69.2524 estimate D2E/DX2 ! ! D15 D(44,1,10,12) 48.5905 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.5003 estimate D2E/DX2 ! ! D17 D(1,2,3,42) 0.3725 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.7014 estimate D2E/DX2 ! ! D19 D(7,2,3,42) -179.4259 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 178.8032 estimate D2E/DX2 ! ! D21 D(1,2,7,8) 0.5223 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -1.4094 estimate D2E/DX2 ! ! D23 D(3,2,7,8) -179.6903 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 0.2197 estimate D2E/DX2 ! ! D25 D(2,3,4,41) 179.8356 estimate D2E/DX2 ! ! D26 D(42,3,4,5) -179.6544 estimate D2E/DX2 ! ! D27 D(42,3,4,41) -0.0386 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.3712 estimate D2E/DX2 ! ! D29 D(3,4,5,39) 179.3598 estimate D2E/DX2 ! ! D30 D(41,4,5,6) -179.9885 estimate D2E/DX2 ! ! D31 D(41,4,5,39) -0.2576 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.407 estimate D2E/DX2 ! ! D33 D(4,5,6,38) 179.1249 estimate D2E/DX2 ! ! D34 D(39,5,6,7) 179.8613 estimate D2E/DX2 ! ! D35 D(39,5,6,38) -0.6068 estimate D2E/DX2 ! ! D36 D(4,5,39,40) -179.2293 estimate D2E/DX2 ! ! D37 D(6,5,39,40) 0.4915 estimate D2E/DX2 ! ! D38 D(5,6,7,2) 1.302 estimate D2E/DX2 ! ! D39 D(5,6,7,8) 179.594 estimate D2E/DX2 ! ! D40 D(38,6,7,2) -178.2107 estimate D2E/DX2 ! ! D41 D(38,6,7,8) 0.0813 estimate D2E/DX2 ! ! D42 D(2,7,8,9) -20.2455 estimate D2E/DX2 ! ! D43 D(2,7,8,21) -147.5605 estimate D2E/DX2 ! ! D44 D(2,7,8,37) 95.916 estimate D2E/DX2 ! ! D45 D(6,7,8,9) 161.5259 estimate D2E/DX2 ! ! D46 D(6,7,8,21) 34.211 estimate D2E/DX2 ! ! D47 D(6,7,8,37) -82.3125 estimate D2E/DX2 ! ! D48 D(7,8,9,10) 52.5384 estimate D2E/DX2 ! ! D49 D(7,8,9,13) -64.7995 estimate D2E/DX2 ! ! D50 D(7,8,9,14) 175.8359 estimate D2E/DX2 ! ! D51 D(21,8,9,10) -177.3619 estimate D2E/DX2 ! ! D52 D(21,8,9,13) 65.3002 estimate D2E/DX2 ! ! D53 D(21,8,9,14) -54.0644 estimate D2E/DX2 ! ! D54 D(37,8,9,10) -61.6933 estimate D2E/DX2 ! ! D55 D(37,8,9,13) -179.0311 estimate D2E/DX2 ! ! D56 D(37,8,9,14) 61.6043 estimate D2E/DX2 ! ! D57 D(7,8,21,20) 179.5144 estimate D2E/DX2 ! ! D58 D(7,8,21,22) -61.0045 estimate D2E/DX2 ! ! D59 D(7,8,21,23) 56.0853 estimate D2E/DX2 ! ! D60 D(9,8,21,20) 51.7608 estimate D2E/DX2 ! ! D61 D(9,8,21,22) 171.2419 estimate D2E/DX2 ! ! D62 D(9,8,21,23) -71.6683 estimate D2E/DX2 ! ! D63 D(37,8,21,20) -64.8614 estimate D2E/DX2 ! ! D64 D(37,8,21,22) 54.6198 estimate D2E/DX2 ! ! D65 D(37,8,21,23) 171.7095 estimate D2E/DX2 ! ! D66 D(8,9,10,1) -65.8773 estimate D2E/DX2 ! ! D67 D(8,9,10,11) 173.7729 estimate D2E/DX2 ! ! D68 D(8,9,10,12) 55.1239 estimate D2E/DX2 ! ! D69 D(13,9,10,1) 52.8777 estimate D2E/DX2 ! ! D70 D(13,9,10,11) -67.4721 estimate D2E/DX2 ! ! D71 D(13,9,10,12) 173.8789 estimate D2E/DX2 ! ! D72 D(14,9,10,1) 172.8199 estimate D2E/DX2 ! ! D73 D(14,9,10,11) 52.47 estimate D2E/DX2 ! ! D74 D(14,9,10,12) -66.1789 estimate D2E/DX2 ! ! D75 D(8,9,14,15) 61.2464 estimate D2E/DX2 ! ! D76 D(8,9,14,28) -176.9097 estimate D2E/DX2 ! ! D77 D(8,9,14,36) -57.493 estimate D2E/DX2 ! ! D78 D(10,9,14,15) -177.8624 estimate D2E/DX2 ! ! D79 D(10,9,14,28) -56.0185 estimate D2E/DX2 ! ! D80 D(10,9,14,36) 63.3982 estimate D2E/DX2 ! ! D81 D(13,9,14,15) -58.6837 estimate D2E/DX2 ! ! D82 D(13,9,14,28) 63.1601 estimate D2E/DX2 ! ! D83 D(13,9,14,36) -177.4232 estimate D2E/DX2 ! ! D84 D(9,14,15,16) 61.2713 estimate D2E/DX2 ! ! D85 D(9,14,15,20) -61.7101 estimate D2E/DX2 ! ! D86 D(9,14,15,26) 177.9773 estimate D2E/DX2 ! ! D87 D(28,14,15,16) -69.2177 estimate D2E/DX2 ! ! D88 D(28,14,15,20) 167.8009 estimate D2E/DX2 ! ! D89 D(28,14,15,26) 47.4883 estimate D2E/DX2 ! ! D90 D(36,14,15,16) 178.6945 estimate D2E/DX2 ! ! D91 D(36,14,15,20) 55.713 estimate D2E/DX2 ! ! D92 D(36,14,15,26) -64.5996 estimate D2E/DX2 ! ! D93 D(9,14,28,27) -161.6407 estimate D2E/DX2 ! ! D94 D(9,14,28,29) -42.7993 estimate D2E/DX2 ! ! D95 D(9,14,28,30) 77.1569 estimate D2E/DX2 ! ! D96 D(15,14,28,27) -35.6511 estimate D2E/DX2 ! ! D97 D(15,14,28,29) 83.1902 estimate D2E/DX2 ! ! D98 D(15,14,28,30) -156.8536 estimate D2E/DX2 ! ! D99 D(36,14,28,27) 78.5715 estimate D2E/DX2 ! ! D100 D(36,14,28,29) -162.5871 estimate D2E/DX2 ! ! D101 D(36,14,28,30) -42.6309 estimate D2E/DX2 ! ! D102 D(14,15,16,17) -179.2464 estimate D2E/DX2 ! ! D103 D(14,15,16,18) 61.2404 estimate D2E/DX2 ! ! D104 D(14,15,16,19) -60.101 estimate D2E/DX2 ! ! D105 D(20,15,16,17) -57.7901 estimate D2E/DX2 ! ! D106 D(20,15,16,18) -177.3032 estimate D2E/DX2 ! ! D107 D(20,15,16,19) 61.3553 estimate D2E/DX2 ! ! D108 D(26,15,16,17) 70.2536 estimate D2E/DX2 ! ! D109 D(26,15,16,18) -49.2595 estimate D2E/DX2 ! ! D110 D(26,15,16,19) -170.601 estimate D2E/DX2 ! ! D111 D(14,15,20,21) 56.4789 estimate D2E/DX2 ! ! D112 D(14,15,20,24) 179.6074 estimate D2E/DX2 ! ! D113 D(14,15,20,25) -63.7264 estimate D2E/DX2 ! ! D114 D(16,15,20,21) -69.3972 estimate D2E/DX2 ! ! D115 D(16,15,20,24) 53.7313 estimate D2E/DX2 ! ! D116 D(16,15,20,25) 170.3975 estimate D2E/DX2 ! ! D117 D(26,15,20,21) 165.7947 estimate D2E/DX2 ! ! D118 D(26,15,20,24) -71.0769 estimate D2E/DX2 ! ! D119 D(26,15,20,25) 45.5894 estimate D2E/DX2 ! ! D120 D(14,15,26,27) -41.0862 estimate D2E/DX2 ! ! D121 D(14,15,26,33) 77.2876 estimate D2E/DX2 ! ! D122 D(14,15,26,34) -162.6936 estimate D2E/DX2 ! ! D123 D(16,15,26,27) 79.6097 estimate D2E/DX2 ! ! D124 D(16,15,26,33) -162.0164 estimate D2E/DX2 ! ! D125 D(16,15,26,34) -41.9976 estimate D2E/DX2 ! ! D126 D(20,15,26,27) -155.2947 estimate D2E/DX2 ! ! D127 D(20,15,26,33) -36.9209 estimate D2E/DX2 ! ! D128 D(20,15,26,34) 83.0979 estimate D2E/DX2 ! ! D129 D(15,20,21,8) -53.94 estimate D2E/DX2 ! ! D130 D(15,20,21,22) -176.2488 estimate D2E/DX2 ! ! D131 D(15,20,21,23) 68.7564 estimate D2E/DX2 ! ! D132 D(24,20,21,8) -176.6344 estimate D2E/DX2 ! ! D133 D(24,20,21,22) 61.0567 estimate D2E/DX2 ! ! D134 D(24,20,21,23) -53.9381 estimate D2E/DX2 ! ! D135 D(25,20,21,8) 66.987 estimate D2E/DX2 ! ! D136 D(25,20,21,22) -55.3218 estimate D2E/DX2 ! ! D137 D(25,20,21,23) -170.3166 estimate D2E/DX2 ! ! D138 D(15,26,27,28) 20.2411 estimate D2E/DX2 ! ! D139 D(15,26,27,31) -99.7712 estimate D2E/DX2 ! ! D140 D(15,26,27,32) 140.9409 estimate D2E/DX2 ! ! D141 D(33,26,27,28) -98.5677 estimate D2E/DX2 ! ! D142 D(33,26,27,31) 141.42 estimate D2E/DX2 ! ! D143 D(33,26,27,32) 22.1321 estimate D2E/DX2 ! ! D144 D(34,26,27,28) 142.26 estimate D2E/DX2 ! ! D145 D(34,26,27,31) 22.2477 estimate D2E/DX2 ! ! D146 D(34,26,27,32) -97.0402 estimate D2E/DX2 ! ! D147 D(15,26,34,35) -173.8993 estimate D2E/DX2 ! ! D148 D(27,26,34,35) 68.7052 estimate D2E/DX2 ! ! D149 D(33,26,34,35) -52.0068 estimate D2E/DX2 ! ! D150 D(26,27,28,14) 9.2995 estimate D2E/DX2 ! ! D151 D(26,27,28,29) -108.7101 estimate D2E/DX2 ! ! D152 D(26,27,28,30) 130.7459 estimate D2E/DX2 ! ! D153 D(31,27,28,14) 130.2945 estimate D2E/DX2 ! ! D154 D(31,27,28,29) 12.2849 estimate D2E/DX2 ! ! D155 D(31,27,28,30) -108.2591 estimate D2E/DX2 ! ! D156 D(32,27,28,14) -110.6375 estimate D2E/DX2 ! ! D157 D(32,27,28,29) 131.3529 estimate D2E/DX2 ! ! D158 D(32,27,28,30) 10.8089 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 1.513284 3 6 0 1.190646 0.000000 2.139401 4 6 0 1.278400 -0.009959 3.475609 5 6 0 0.168546 -0.024715 4.228539 6 6 0 -1.013016 -0.021204 3.588623 7 6 0 -1.133984 0.004142 2.247065 8 6 0 -2.509759 -0.002705 1.585870 9 6 0 -2.433331 0.484543 0.120017 10 6 0 -1.363413 -0.331573 -0.611848 11 1 0 -1.347775 -0.094320 -1.701808 12 1 0 -1.582475 -1.421429 -0.514414 13 1 0 -2.117223 1.552982 0.093764 14 6 0 -3.815683 0.361019 -0.528815 15 6 0 -4.875195 1.226831 0.182474 16 6 0 -4.589855 2.745621 0.172626 17 1 0 -5.388956 3.300075 0.714814 18 1 0 -4.546935 3.169789 -0.854784 19 1 0 -3.634860 3.021342 0.668360 20 6 0 -4.988146 0.717892 1.627746 21 6 0 -3.625038 0.748961 2.349010 22 1 0 -3.796442 0.300792 3.355147 23 1 0 -3.301648 1.800948 2.522662 24 1 0 -5.741927 1.322537 2.185113 25 1 0 -5.363734 -0.332613 1.627870 26 6 0 -6.087070 0.920772 -0.723798 27 6 0 -5.513286 0.928716 -2.157919 28 6 0 -3.990833 0.715663 -2.010570 29 1 0 -3.429924 1.650194 -2.246113 30 1 0 -3.612985 -0.086957 -2.687416 31 1 0 -5.717657 1.894479 -2.677988 32 1 0 -5.980928 0.117303 -2.764843 33 1 0 -6.510749 -0.086569 -0.487589 34 8 0 -7.124046 1.858434 -0.569743 35 1 0 -7.856631 1.554395 -1.077957 36 1 0 -4.112428 -0.713047 -0.438057 37 1 0 -2.810981 -1.077989 1.572218 38 1 0 -1.907963 -0.048604 4.226774 39 8 0 0.233601 -0.048005 5.587149 40 1 0 -0.676274 -0.067752 5.925946 41 1 0 2.268240 -0.012450 3.963452 42 1 0 2.121882 0.006225 1.547386 43 1 0 0.317733 1.016377 -0.333909 44 1 0 0.753473 -0.726922 -0.386909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513284 0.000000 3 C 2.448402 1.345236 0.000000 4 C 3.703278 2.342035 1.339124 0.000000 5 C 4.231969 2.720594 2.325897 1.341230 0.000000 6 C 3.728923 2.309477 2.637578 2.294229 1.343724 7 C 2.516990 1.350693 2.327126 2.707235 2.371425 8 C 2.968818 2.510810 3.741577 4.233358 3.762646 9 C 2.484006 2.845536 4.176829 5.028069 4.889689 10 C 1.530749 2.546570 3.768624 4.877491 5.086296 11 H 2.172911 3.487435 4.605145 5.805993 6.121526 12 H 2.188449 2.938749 4.093091 5.108536 5.245235 13 H 2.627390 2.984865 4.187885 5.040825 4.980987 14 C 3.869034 4.342803 5.684456 6.490202 6.217338 15 C 5.030501 5.200356 6.490694 7.088098 6.586071 16 C 5.351168 5.513852 6.694835 7.275942 6.838682 17 H 6.359426 6.369372 7.497406 7.939267 7.367925 18 H 5.608283 6.027431 7.206423 7.924496 7.634185 19 H 4.773617 4.801522 5.880304 6.419468 6.034835 20 C 5.295897 5.040840 6.241364 6.573733 5.822977 21 C 4.384027 3.794770 4.878082 5.088113 4.303775 22 H 5.075476 4.230356 5.141941 5.085774 4.073070 23 H 4.528589 3.893987 4.854998 5.016407 4.276132 24 H 6.284389 5.930445 7.057744 7.261262 6.397215 25 H 5.615179 5.375258 6.582718 6.901897 6.120816 26 C 6.198720 6.550174 7.874699 8.529446 8.034446 27 C 5.992950 6.688540 8.016992 8.873824 8.601110 28 C 4.525628 5.371821 6.676986 7.641303 7.534923 29 H 4.419563 5.349821 6.580694 7.593585 7.594433 30 H 4.503712 5.541399 6.810329 7.868574 7.882530 31 H 6.591833 7.338079 8.632550 9.509914 9.275279 32 H 6.590115 7.354429 8.688892 9.573781 9.313624 33 H 6.529555 6.811816 8.137570 8.739774 8.176715 34 O 7.384472 7.651458 8.940209 9.510882 8.930378 35 H 8.081137 8.417679 9.727319 10.326227 9.749664 36 H 4.196713 4.607411 5.939219 6.698668 6.370059 37 H 3.396402 3.011171 4.182915 4.635367 4.128318 38 H 4.637705 3.317487 3.736424 3.273936 2.076647 39 O 5.592236 4.080840 3.578436 2.356195 1.360366 40 H 5.964794 4.464698 4.222310 3.135003 1.896514 41 H 4.566620 3.338921 2.118615 1.103530 2.116397 42 H 2.626181 2.122166 1.103504 2.104701 3.317388 43 H 1.116007 2.132158 2.812874 4.060625 4.682100 44 H 1.116170 2.169532 2.664916 3.963412 4.705061 6 7 8 9 10 6 C 0.000000 7 C 1.347239 0.000000 8 C 2.500320 1.526428 0.000000 9 C 3.782103 2.538389 1.546602 0.000000 10 C 4.226472 2.887685 2.500446 1.531796 0.000000 11 H 5.301515 3.955881 3.488184 2.198308 1.115592 12 H 4.372623 3.139931 2.698857 2.181557 1.115915 13 H 3.988906 2.828845 2.191033 1.114529 2.148876 14 C 4.995431 3.876129 2.511897 1.532038 2.549551 15 C 5.298667 4.444565 3.012734 2.552958 3.923288 16 C 5.667286 4.874632 3.725232 3.125034 4.527080 17 H 6.199881 5.596047 4.467311 4.125133 5.581568 18 H 6.512671 5.593837 4.491280 3.553605 4.738499 19 H 4.965792 4.224948 3.354481 2.860018 4.247405 20 C 4.493658 3.968319 2.581359 2.975698 4.388149 21 C 2.992065 2.602017 1.546360 2.541356 3.879328 22 H 2.811699 2.899056 2.208621 3.515381 4.696442 23 H 3.113575 2.828998 2.181245 2.873952 4.257882 24 H 5.112541 4.793239 3.544329 3.989193 5.452564 25 H 4.782287 4.288075 2.873286 3.395383 4.584638 26 C 6.725350 5.848017 4.357124 3.775200 4.888133 27 C 7.360538 6.279889 4.889241 3.856476 4.604358 28 C 6.384460 5.176417 3.955251 2.649269 3.155386 29 H 6.532929 5.307492 4.273508 2.819665 3.296770 30 H 6.793587 5.522938 4.414202 3.098366 3.070569 31 H 8.066839 6.988531 5.663073 4.539113 5.308831 32 H 8.066341 6.973155 5.567056 4.587235 5.114521 33 H 6.844329 6.032923 4.507126 4.161813 5.154662 34 O 7.626909 6.874129 5.422375 4.936209 6.163019 35 H 8.431758 7.658526 6.173295 5.656139 6.777611 36 H 5.128270 4.073741 2.677576 2.136595 2.780794 37 H 2.900925 2.106833 1.116762 2.166337 2.724470 38 H 1.099508 2.126282 2.708992 4.174412 4.877384 39 O 2.355606 3.609594 4.851630 6.106199 6.407685 40 H 2.361914 3.707942 4.711916 6.091066 6.579096 41 H 3.302607 3.810694 5.336878 6.092927 5.850138 42 H 3.740988 3.330199 4.631810 4.797514 4.113840 43 H 4.270097 3.129461 3.566342 2.838530 2.172665 44 H 4.407196 3.321863 3.881370 3.446787 2.165203 11 12 13 14 15 11 H 0.000000 12 H 1.796164 0.000000 13 H 2.555334 3.082687 0.000000 14 C 2.770166 2.857368 2.166367 0.000000 15 C 4.211728 4.282633 2.778607 1.542118 0.000000 16 C 4.699984 5.184657 2.746364 2.603399 1.545393 17 H 5.804577 6.188126 3.760621 3.558068 2.201290 18 H 4.648277 5.475688 3.068764 2.920646 2.226824 19 H 4.533851 5.034825 2.188485 2.922883 2.234902 20 C 4.999791 4.556769 3.360457 2.480480 1.536420 21 C 4.722941 4.133020 2.829503 2.910107 2.546592 22 H 5.632484 4.779247 3.876129 3.884477 3.476652 23 H 5.025515 4.750063 2.713649 3.413083 2.877871 24 H 6.035247 5.667260 4.191100 3.464150 2.184249 25 H 5.222209 4.480270 4.055710 2.743880 2.181675 26 C 4.944475 5.081450 4.102168 2.347454 1.543905 27 C 4.313481 4.865755 4.122260 2.420354 2.444069 28 C 2.781575 3.550470 2.939343 1.533639 2.419263 29 H 2.770368 3.980793 2.684708 2.181718 2.857636 30 H 2.470355 3.259712 3.558323 2.213894 3.399335 31 H 4.899399 5.725035 4.556572 3.253912 3.055771 32 H 4.758249 5.174797 5.016077 3.122099 3.337720 33 H 5.303837 5.105924 4.725375 2.732291 2.202053 34 O 6.201623 6.439688 5.059824 3.631693 2.453993 35 H 6.743341 6.966932 5.857792 4.249112 3.253451 36 H 3.102128 2.628365 3.065708 1.117995 2.174856 37 H 3.718578 2.445652 3.096633 2.737610 3.391838 38 H 5.955164 4.946662 4.437413 5.140313 5.175670 39 O 7.458672 6.512565 6.186017 7.346361 7.545563 40 H 7.657300 6.643183 6.222335 7.190526 7.231483 41 H 6.721416 6.071615 6.054531 7.571926 8.176814 42 H 4.754565 4.473419 4.740832 6.300094 7.232701 43 H 2.424606 3.096170 2.529795 4.189584 5.222782 44 H 2.558200 2.440338 3.697283 4.699036 5.985253 16 17 18 19 20 16 C 0.000000 17 H 1.113530 0.000000 18 H 1.112354 1.785948 0.000000 19 H 1.110760 1.776711 1.781540 0.000000 20 C 2.527389 2.767989 3.517019 2.838607 0.000000 21 C 3.107116 3.505736 4.120024 2.826375 1.542482 22 H 4.090860 4.301530 5.149554 3.827052 2.139637 23 H 2.841576 3.142062 3.851183 2.244734 2.195031 24 H 2.720762 2.489382 3.752509 3.102614 1.115544 25 H 3.491726 3.745762 4.370075 3.893415 1.115629 26 C 2.524937 2.866714 2.728965 3.516224 2.603566 27 C 3.096015 3.727116 2.766659 3.986906 3.827725 28 C 3.040707 4.007699 2.769084 3.552399 3.772529 29 H 2.897533 3.914972 2.343647 3.227414 4.278320 30 H 4.142175 5.118713 3.851908 4.574192 4.599942 31 H 3.181569 3.687119 2.514176 4.099501 4.522818 32 H 4.179936 4.752733 3.875865 5.071918 4.543254 33 H 3.485258 3.764778 3.820375 4.389313 2.727658 34 O 2.785739 2.595950 2.905582 3.880680 3.269842 35 H 3.695241 3.514377 3.689633 4.798427 4.030976 36 H 3.544468 4.366209 3.929233 3.924015 2.661204 37 H 4.443337 5.152528 5.191098 4.277880 2.822821 38 H 5.606813 5.972003 6.568444 5.006901 4.102437 39 O 7.770916 8.158580 8.643276 6.969962 6.597735 40 H 7.505456 7.791503 8.452336 6.777754 6.138729 41 H 8.307273 8.953162 8.932449 7.410001 7.657941 42 H 7.378460 8.243502 7.762196 6.557721 7.146008 43 H 5.227933 6.235495 5.345418 4.543944 5.664763 44 H 6.397092 7.426973 6.595270 5.866902 6.253999 21 22 23 24 25 21 C 0.000000 22 H 1.114696 0.000000 23 H 1.114187 1.785587 0.000000 24 H 2.199334 2.489549 2.509538 0.000000 25 H 2.170924 2.416835 3.099183 1.786916 0.000000 26 C 3.941228 4.719020 4.367241 2.956738 2.761257 27 C 4.889806 5.808248 5.249759 4.366840 3.993184 28 C 4.375026 5.385242 4.712007 4.586761 4.027653 29 H 4.686731 5.773157 4.772881 5.008840 4.762236 30 H 5.105339 6.057770 5.550318 5.500963 4.663385 31 H 5.564349 6.529137 5.735208 4.896678 4.860619 32 H 5.665748 6.500764 6.162054 5.100173 4.458619 33 H 4.131796 4.720608 4.787762 3.117692 2.418957 34 O 4.689681 5.376241 4.917012 3.128365 3.567757 35 H 5.504471 6.140771 5.811464 3.895299 4.134832 36 H 3.184770 3.939050 3.967794 3.698633 2.445107 37 H 2.145657 2.459880 3.071218 3.837787 2.659930 38 H 2.666543 2.109067 2.875273 4.554963 4.333279 39 O 5.099979 4.620036 5.030675 7.011360 6.862000 40 H 4.707090 4.059590 4.686893 6.448843 6.365208 41 H 6.157669 6.103157 6.032241 8.313089 7.987770 42 H 5.849902 6.195267 5.795418 7.998679 7.493713 43 H 4.776506 5.572040 4.677122 6.569527 6.160148 44 H 5.369808 5.980043 5.594617 7.280508 6.452521 26 27 28 29 30 26 C 0.000000 27 C 1.544666 0.000000 28 C 2.468211 1.544334 0.000000 29 H 3.148003 2.206514 1.115099 0.000000 30 H 3.315480 2.218806 1.115835 1.801653 0.000000 31 H 2.214369 1.115767 2.194761 2.340921 2.890644 32 H 2.196062 1.115991 2.210756 3.021003 2.377998 33 H 1.118050 2.194479 3.051725 3.949713 3.638169 34 O 1.406507 2.445655 3.633034 4.062034 4.538352 35 H 1.912655 2.655006 4.064189 4.579247 4.826274 36 H 2.578803 2.759658 2.128097 3.052832 2.387687 37 H 4.472080 5.024265 4.176794 4.733468 4.446328 38 H 6.550786 7.397149 6.620190 6.862984 7.121418 39 O 8.984290 9.693646 8.726646 8.812791 9.125029 40 H 8.629774 9.473041 8.636453 8.792978 9.100255 41 H 9.625613 9.945306 8.683034 8.590236 8.878536 42 H 8.566305 8.536748 7.108280 6.922126 7.129582 43 H 6.417372 6.110277 4.633073 4.254784 4.712419 44 H 7.044248 6.719366 5.217831 5.158306 4.976730 31 32 33 34 35 31 H 0.000000 32 H 1.798668 0.000000 33 H 3.058005 2.346946 0.000000 34 O 2.534547 3.026007 2.041058 0.000000 35 H 2.692762 2.903287 2.202883 0.942019 0.000000 36 H 3.793842 3.097532 2.479288 3.962284 4.423778 37 H 5.945467 5.503397 4.349023 5.640311 6.277854 38 H 8.121889 8.093162 6.588801 7.338317 8.129970 39 O 10.368375 10.411698 9.076904 9.781452 10.603922 40 H 10.163344 10.183487 8.670345 9.352964 10.160882 41 H 10.560286 10.645918 9.843165 10.595523 11.418573 42 H 9.103717 9.179499 8.869727 9.664374 10.433599 43 H 6.533889 6.811087 6.918690 7.492981 8.225770 44 H 7.348217 7.191623 7.293086 8.292937 8.933971 36 37 38 39 40 36 H 0.000000 37 H 2.422427 0.000000 38 H 5.202096 2.986929 0.000000 39 O 7.458777 5.142958 2.537108 0.000000 40 H 7.261136 4.953029 2.098716 0.971106 0.000000 41 H 7.783126 5.714181 4.184653 2.603346 3.539012 42 H 6.582246 5.050671 4.839606 4.459622 5.196820 43 H 4.756899 4.220017 5.185339 6.016553 6.430332 44 H 4.866190 4.082494 5.369305 6.034946 6.506214 41 42 43 44 41 H 0.000000 42 H 2.420567 0.000000 43 H 4.830142 2.795466 0.000000 44 H 4.661613 2.480231 1.797712 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 1.578956 2.405526 0.178636 2 6 0 2.455673 1.174083 0.108313 3 6 0 3.765187 1.321527 0.378668 4 6 0 4.610879 0.284419 0.329016 5 6 0 4.167196 -0.937959 0.000631 6 6 0 2.856282 -1.069802 -0.263405 7 6 0 1.978326 -0.049478 -0.206983 8 6 0 0.502504 -0.269272 -0.528889 9 6 0 -0.373187 0.876742 0.029495 10 6 0 0.199687 2.211710 -0.456380 11 1 0 -0.461817 3.063962 -0.172433 12 1 0 0.277049 2.210627 -1.569610 13 1 0 -0.328309 0.877360 1.143120 14 6 0 -1.826189 0.664570 -0.407435 15 6 0 -2.411606 -0.656989 0.130054 16 6 0 -2.462311 -0.768958 1.670552 17 1 0 -2.882883 -1.752355 1.980392 18 1 0 -3.099344 0.013304 2.139151 19 1 0 -1.465078 -0.695801 2.154250 20 6 0 -1.572996 -1.802445 -0.457527 21 6 0 -0.076782 -1.642946 -0.118182 22 1 0 0.450056 -2.474406 -0.641310 23 1 0 0.092647 -1.797979 0.972079 24 1 0 -1.957722 -2.782355 -0.088473 25 1 0 -1.683520 -1.817895 -1.567560 26 6 0 -3.845517 -0.532264 -0.428500 27 6 0 -4.221532 0.949899 -0.209867 28 6 0 -2.887404 1.708936 -0.039780 29 1 0 -2.745144 2.039396 1.015685 30 1 0 -2.835390 2.614811 -0.689222 31 1 0 -4.858236 1.083938 0.696542 32 1 0 -4.799750 1.333973 -1.083703 33 1 0 -3.865234 -0.774247 -1.519871 34 8 0 -4.748708 -1.401061 0.210013 35 1 0 -5.571246 -1.336174 -0.244544 36 1 0 -1.817293 0.623173 -1.524628 37 1 0 0.447569 -0.227953 -1.643533 38 1 0 2.519256 -2.077891 -0.544631 39 8 0 5.010203 -2.003386 -0.068659 40 1 0 4.486506 -2.777508 -0.332330 41 1 0 5.681054 0.434042 0.552887 42 1 0 4.161590 2.315963 0.646406 43 1 0 1.456208 2.666906 1.256636 44 1 0 2.084081 3.268890 -0.316628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8234898 0.1899084 0.1629840 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 1633.7522137831 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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) = -850.788636027 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 -- -19.16838 -19.13543 -10.22787 -10.22547 -10.18976 Alpha occ. eigenvalues -- -10.18608 -10.18290 -10.18260 -10.18100 -10.17972 Alpha occ. eigenvalues -- -10.17945 -10.17909 -10.17859 -10.17803 -10.17657 Alpha occ. eigenvalues -- -10.17142 -10.16832 -10.16630 -10.16612 -10.16449 Alpha occ. eigenvalues -- -1.05362 -1.02346 -0.87923 -0.85504 -0.80991 Alpha occ. eigenvalues -- -0.78481 -0.75840 -0.74659 -0.72189 -0.70173 Alpha occ. eigenvalues -- -0.67957 -0.66491 -0.62771 -0.61657 -0.60212 Alpha occ. eigenvalues -- -0.57660 -0.56237 -0.54881 -0.53320 -0.52630 Alpha occ. eigenvalues -- -0.50595 -0.49196 -0.47547 -0.45710 -0.45502 Alpha occ. eigenvalues -- -0.44065 -0.43096 -0.42402 -0.41644 -0.41384 Alpha occ. eigenvalues -- -0.41272 -0.40747 -0.40345 -0.38874 -0.37986 Alpha occ. eigenvalues -- -0.37394 -0.36844 -0.36333 -0.35841 -0.35747 Alpha occ. eigenvalues -- -0.34558 -0.33777 -0.33064 -0.32905 -0.32203 Alpha occ. eigenvalues -- -0.31896 -0.31175 -0.30682 -0.30170 -0.28382 Alpha occ. eigenvalues -- -0.27268 -0.25508 -0.24333 -0.21161 Alpha virt. eigenvalues -- 0.01487 0.03188 0.06768 0.07167 0.08390 Alpha virt. eigenvalues -- 0.08819 0.09942 0.10274 0.11043 0.11779 Alpha virt. eigenvalues -- 0.13366 0.13845 0.13878 0.14900 0.15884 Alpha virt. eigenvalues -- 0.16298 0.16700 0.17722 0.17869 0.18138 Alpha virt. eigenvalues -- 0.18708 0.18868 0.20059 0.20757 0.20892 Alpha virt. eigenvalues -- 0.21509 0.22102 0.22876 0.23508 0.24168 Alpha virt. eigenvalues -- 0.24413 0.24647 0.25671 0.26056 0.27381 Alpha virt. eigenvalues -- 0.27625 0.28714 0.29605 0.30096 0.31693 Alpha virt. eigenvalues -- 0.32698 0.33479 0.34502 0.35706 0.35908 Alpha virt. eigenvalues -- 0.40676 0.42003 0.44288 0.49367 0.50432 Alpha virt. eigenvalues -- 0.51705 0.52233 0.52624 0.53533 0.54483 Alpha virt. eigenvalues -- 0.54943 0.55817 0.56784 0.57459 0.58168 Alpha virt. eigenvalues -- 0.58903 0.60039 0.60821 0.62085 0.62802 Alpha virt. eigenvalues -- 0.63193 0.63864 0.64320 0.65220 0.66042 Alpha virt. eigenvalues -- 0.66307 0.66545 0.67657 0.68360 0.68940 Alpha virt. eigenvalues -- 0.70422 0.71412 0.72553 0.73834 0.74572 Alpha virt. eigenvalues -- 0.74803 0.76485 0.76987 0.77734 0.78826 Alpha virt. eigenvalues -- 0.79621 0.80524 0.81320 0.81644 0.83249 Alpha virt. eigenvalues -- 0.83438 0.83774 0.84406 0.85334 0.85750 Alpha virt. eigenvalues -- 0.85888 0.86738 0.87530 0.87688 0.88375 Alpha virt. eigenvalues -- 0.88863 0.89758 0.90749 0.90995 0.91926 Alpha virt. eigenvalues -- 0.92351 0.93312 0.93910 0.94623 0.95485 Alpha virt. eigenvalues -- 0.95562 0.96360 0.97001 0.97568 0.98315 Alpha virt. eigenvalues -- 0.98620 0.99630 1.00232 1.01299 1.03033 Alpha virt. eigenvalues -- 1.03900 1.04511 1.06688 1.07852 1.08310 Alpha virt. eigenvalues -- 1.11906 1.13593 1.17730 1.18468 1.19834 Alpha virt. eigenvalues -- 1.20675 1.22389 1.23913 1.24961 1.26810 Alpha virt. eigenvalues -- 1.27243 1.28415 1.29847 1.34163 1.35128 Alpha virt. eigenvalues -- 1.36879 1.37817 1.38995 1.40561 1.44309 Alpha virt. eigenvalues -- 1.44381 1.48946 1.50852 1.50974 1.54047 Alpha virt. eigenvalues -- 1.54750 1.57408 1.59550 1.61073 1.63747 Alpha virt. eigenvalues -- 1.64210 1.66578 1.68751 1.69617 1.73120 Alpha virt. eigenvalues -- 1.74322 1.74683 1.75136 1.76446 1.77988 Alpha virt. eigenvalues -- 1.78755 1.80284 1.81902 1.82648 1.83613 Alpha virt. eigenvalues -- 1.84905 1.86065 1.86630 1.88338 1.88928 Alpha virt. eigenvalues -- 1.89469 1.90084 1.90979 1.92892 1.93890 Alpha virt. eigenvalues -- 1.94496 1.97091 1.97479 1.97802 1.99251 Alpha virt. eigenvalues -- 1.99506 2.00692 2.01530 2.02735 2.03865 Alpha virt. eigenvalues -- 2.04914 2.06044 2.06406 2.08095 2.09631 Alpha virt. eigenvalues -- 2.10566 2.11983 2.13184 2.15970 2.16655 Alpha virt. eigenvalues -- 2.18559 2.19011 2.21558 2.22362 2.23162 Alpha virt. eigenvalues -- 2.25124 2.25860 2.27748 2.28550 2.29997 Alpha virt. eigenvalues -- 2.31441 2.32689 2.34342 2.36553 2.37223 Alpha virt. eigenvalues -- 2.37803 2.38966 2.41342 2.41951 2.44369 Alpha virt. eigenvalues -- 2.45150 2.46238 2.47401 2.48210 2.51671 Alpha virt. eigenvalues -- 2.53301 2.55881 2.56516 2.57333 2.58810 Alpha virt. eigenvalues -- 2.60733 2.62609 2.64867 2.66784 2.67915 Alpha virt. eigenvalues -- 2.70736 2.73321 2.74848 2.77120 2.77986 Alpha virt. eigenvalues -- 2.78507 2.80484 2.84759 2.89904 2.91124 Alpha virt. eigenvalues -- 2.92210 2.95065 2.97076 3.00054 3.01341 Alpha virt. eigenvalues -- 3.03263 3.06829 3.26484 3.59033 3.90136 Alpha virt. eigenvalues -- 3.98211 4.14556 4.15105 4.18251 4.22160 Alpha virt. eigenvalues -- 4.24542 4.26612 4.28125 4.31964 4.36774 Alpha virt. eigenvalues -- 4.38953 4.45629 4.47896 4.58566 4.62871 Alpha virt. eigenvalues -- 4.68745 4.73720 4.82722 4.87959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225733 0.330114 -0.089820 0.009223 0.000260 0.016393 2 C 0.330114 4.761635 0.493520 -0.020297 -0.048279 -0.042704 3 C -0.089820 0.493520 5.034794 0.522232 -0.005025 -0.092816 4 C 0.009223 -0.020297 0.522232 4.965639 0.563033 -0.074678 5 C 0.000260 -0.048279 -0.005025 0.563033 4.450188 0.474791 6 C 0.016393 -0.042704 -0.092816 -0.074678 0.474791 5.424931 7 C -0.050484 0.599140 0.004008 -0.051387 0.005200 0.401790 8 C -0.037920 -0.050899 0.014058 0.000027 0.006916 -0.075944 9 C -0.036242 -0.013383 0.000111 0.000018 -0.000137 0.005232 10 C 0.335980 -0.025843 0.004374 -0.000287 0.000016 -0.000572 11 H -0.028581 0.003096 -0.000149 0.000003 0.000000 0.000022 12 H -0.035835 -0.002052 -0.000053 0.000001 -0.000004 -0.000214 13 H -0.000037 -0.003761 -0.000417 -0.000003 -0.000004 0.000311 14 C 0.003631 0.000959 0.000004 0.000000 0.000001 -0.000224 15 C -0.000141 0.000001 0.000000 0.000000 0.000000 0.000011 16 C -0.000004 -0.000001 0.000000 0.000000 0.000000 -0.000001 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000006 0.000005 0.000000 0.000000 0.000000 0.000002 20 C -0.000015 -0.000071 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-0.033404 11 H -0.005638 -0.001234 12 H 0.005422 -0.005119 13 H 0.004565 0.000148 14 C 0.000011 -0.000124 15 C 0.000004 0.000002 16 C -0.000004 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 H -0.000006 0.000000 20 C 0.000000 0.000000 21 C 0.000042 0.000002 22 H 0.000000 0.000000 23 H -0.000010 0.000001 24 H 0.000000 0.000000 25 H 0.000000 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 0.000103 38 H 0.000004 0.000004 39 O 0.000000 0.000000 40 H 0.000000 0.000000 41 H 0.000002 -0.000010 42 H 0.001820 0.004548 43 H 0.609640 -0.034815 44 H -0.034815 0.603494 Mulliken charges: 1 1 C -0.347224 2 C 0.122463 3 C -0.195629 4 C -0.167646 5 C 0.399220 6 C -0.297734 7 C 0.155103 8 C -0.164242 9 C -0.099367 10 C -0.271801 11 H 0.131996 12 H 0.127432 13 H 0.121542 14 C -0.088558 15 C 0.082037 16 C -0.471101 17 H 0.162519 18 H 0.143377 19 H 0.142210 20 C -0.273425 21 C -0.280397 22 H 0.128193 23 H 0.138071 24 H 0.136136 25 H 0.118099 26 C 0.147044 27 C -0.306602 28 C -0.282042 29 H 0.132865 30 H 0.130002 31 H 0.143821 32 H 0.125094 33 H 0.102007 34 O -0.634733 35 H 0.392671 36 H 0.107815 37 H 0.129559 38 H 0.096590 39 O -0.658942 40 H 0.404121 41 H 0.124235 42 H 0.116537 43 H 0.141720 44 H 0.136964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068540 2 C 0.122463 3 C -0.079092 4 C -0.043411 5 C 0.399220 6 C -0.201144 7 C 0.155103 8 C -0.034683 9 C 0.022175 10 C -0.012373 14 C 0.019257 15 C 0.082037 16 C -0.022995 20 C -0.019190 21 C -0.014133 26 C 0.249051 27 C -0.037687 28 C -0.019175 34 O -0.242062 39 O -0.254821 Electronic spatial extent (au): = 6576.7271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1116 Y= 0.2013 Z= -1.3940 Tot= 2.5382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.3546 YY= -115.3616 ZZ= -120.5727 XY= -2.2805 XZ= 4.7340 YZ= 3.6324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2583 YY= 4.7347 ZZ= -0.4764 XY= -2.2805 XZ= 4.7340 YZ= 3.6324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -133.7135 YYY= -31.8685 ZZZ= -1.3868 XYY= 28.9554 XXY= 13.7544 XXZ= -30.1759 XZZ= -9.0042 YZZ= -4.6285 YYZ= -5.4656 XYZ= 1.4521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6547.9648 YYYY= -1510.5391 ZZZZ= -416.8152 XXXY= 167.8411 XXXZ= 163.1752 YYYX= -96.2575 YYYZ= 15.7383 ZZZX= -4.8641 ZZZY= 1.3839 XXYY= -1333.9943 XXZZ= -1190.3513 YYZZ= -330.2418 XXYZ= 79.6467 YYXZ= -11.8919 ZZXY= -9.2468 N-N= 1.633752213783D+03 E-N=-5.243629286760D+03 KE= 8.434209310039D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.007063927 -0.001158596 -0.011793445 2 6 0.000659688 -0.002882427 -0.061817691 3 6 0.051741768 -0.000031977 -0.027878236 4 6 0.074355238 0.000712222 0.036132109 5 6 -0.006749010 -0.001362393 0.037669725 6 6 -0.056970446 -0.000880365 0.039429897 7 6 -0.048097784 0.004728545 -0.018658818 8 6 -0.006382212 -0.006851628 0.000741257 9 6 -0.000979508 -0.003342890 -0.008139585 10 6 0.002643363 0.000602320 -0.008053001 11 1 -0.000966894 -0.003312351 0.011253699 12 1 0.001614499 0.009885281 -0.000938692 13 1 -0.002192389 -0.008471142 0.001872835 14 6 0.006653600 -0.003114173 -0.000489039 15 6 -0.007254961 -0.007776985 0.004864343 16 6 0.002580007 0.014964148 -0.001123323 17 1 0.006223819 -0.008287465 -0.007025540 18 1 -0.001115988 -0.004937340 0.009862790 19 1 -0.008230056 -0.005396474 -0.004745643 20 6 -0.010101296 0.000171760 0.004092979 21 6 -0.000824398 0.005127845 0.015600937 22 1 0.005287357 0.004927255 -0.008792202 23 1 -0.003335582 -0.009669624 -0.000550931 24 1 0.008413466 -0.006425981 -0.003275149 25 1 0.002603130 0.008944336 -0.001328980 26 6 -0.006515646 -0.003974321 -0.001176214 27 6 -0.002763733 -0.003828958 -0.019288267 28 6 0.014733410 -0.001896817 -0.012205150 29 1 -0.005147599 -0.010097479 0.000056574 30 1 -0.002327130 0.010633983 0.007229073 31 1 -0.002177719 -0.010905751 0.008672012 32 1 0.004820466 0.009841013 0.004338218 33 1 0.010261116 0.005363332 -0.000250862 34 8 0.011338348 0.018921453 0.021935452 35 1 -0.022332205 -0.007550463 -0.015081521 36 1 -0.000642807 0.009328327 0.003199960 37 1 -0.001028859 0.007478736 -0.004477231 38 1 0.001576783 0.000975453 -0.005794302 39 8 0.005130265 -0.000311689 0.010261775 40 1 0.002155654 0.000209514 0.000898569 41 1 -0.009154053 0.000071364 -0.003003361 42 1 -0.008299841 -0.000362010 0.004084258 43 1 -0.001834735 -0.009891554 -0.001323348 44 1 -0.004431052 0.009833965 0.005014068 ------------------------------------------------------------------- Cartesian Forces: Max 0.074355238 RMS 0.014973252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062165721 RMS 0.009444619 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 0.00282 0.00447 0.00496 0.00561 Eigenvalues --- 0.00620 0.01243 0.01347 0.01606 0.01616 Eigenvalues --- 0.01700 0.02026 0.02216 0.02330 0.02444 Eigenvalues --- 0.02728 0.02809 0.02826 0.02849 0.02864 Eigenvalues --- 0.02881 0.03115 0.03307 0.03503 0.03631 Eigenvalues --- 0.03905 0.03985 0.04313 0.04468 0.04579 Eigenvalues --- 0.04636 0.04796 0.04881 0.04976 0.05026 Eigenvalues --- 0.05089 0.05175 0.05329 0.05383 0.05485 Eigenvalues --- 0.05567 0.05634 0.05773 0.05939 0.06166 Eigenvalues --- 0.06839 0.06941 0.07191 0.07197 0.07634 Eigenvalues --- 0.07867 0.08121 0.08355 0.08441 0.09497 Eigenvalues --- 0.09949 0.11078 0.11490 0.11818 0.13330 Eigenvalues --- 0.13642 0.15243 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16131 0.18252 0.18557 0.19297 0.21002 Eigenvalues --- 0.21875 0.22454 0.23518 0.24601 0.24787 Eigenvalues --- 0.25000 0.25861 0.26577 0.26979 0.27536 Eigenvalues --- 0.27835 0.28046 0.28150 0.28244 0.28422 Eigenvalues --- 0.28613 0.28843 0.29569 0.30418 0.31762 Eigenvalues --- 0.31768 0.31894 0.31955 0.31972 0.31974 Eigenvalues --- 0.31982 0.31990 0.31997 0.32011 0.32015 Eigenvalues --- 0.32020 0.32066 0.32108 0.32125 0.32161 Eigenvalues --- 0.32229 0.32352 0.32520 0.33295 0.33298 Eigenvalues --- 0.33737 0.44559 0.47659 0.49680 0.52874 Eigenvalues --- 0.53152 0.54579 0.56185 0.56267 0.57071 Eigenvalues --- 0.59528 RFO step: Lambda=-5.04197251D-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)= 0.03654486 RMS(Int)= 0.00029360 Iteration 2 RMS(Cart)= 0.00041039 RMS(Int)= 0.00006153 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85969 0.00485 0.00000 0.01735 0.01741 2.87710 R2 2.89270 0.00367 0.00000 0.00562 0.00563 2.89832 R3 2.10895 -0.00914 0.00000 -0.02345 -0.02345 2.08550 R4 2.10926 -0.01113 0.00000 -0.02859 -0.02859 2.08067 R5 2.54213 0.06217 0.00000 0.09672 0.09671 2.63884 R6 2.55244 0.05797 0.00000 0.09655 0.09658 2.64902 R7 2.53058 0.05817 0.00000 0.08839 0.08839 2.61897 R8 2.08532 -0.00919 0.00000 -0.02278 -0.02278 2.06254 R9 2.53456 0.06035 0.00000 0.09237 0.09237 2.62692 R10 2.08537 -0.00954 0.00000 -0.02364 -0.02364 2.06173 R11 2.53927 0.06148 0.00000 0.09506 0.09507 2.63434 R12 2.57072 0.01149 0.00000 0.01885 0.01885 2.58957 R13 2.54591 0.05776 0.00000 0.09058 0.09059 2.63650 R14 2.07777 -0.00467 0.00000 -0.01145 -0.01145 2.06632 R15 2.88453 0.00382 0.00000 0.01391 0.01389 2.89842 R16 2.92265 0.00628 0.00000 0.00935 0.00929 2.93194 R17 2.92220 -0.00006 0.00000 -0.00048 -0.00051 2.92169 R18 2.11037 -0.00687 0.00000 -0.01767 -0.01767 2.09271 R19 2.89467 0.00416 0.00000 0.00712 0.00713 2.90180 R20 2.10615 -0.00879 0.00000 -0.02246 -0.02246 2.08369 R21 2.89513 0.00114 0.00000 0.00301 0.00304 2.89817 R22 2.10816 -0.01171 0.00000 -0.03003 -0.03003 2.07814 R23 2.10877 -0.01005 0.00000 -0.02580 -0.02580 2.08298 R24 2.91418 0.00698 0.00000 0.01752 0.01760 2.93178 R25 2.89816 0.00510 0.00000 0.01404 0.01406 2.91222 R26 2.11270 -0.00853 0.00000 -0.02202 -0.02202 2.09069 R27 2.92037 -0.00367 0.00000 -0.01055 -0.01055 2.90982 R28 2.90341 0.00023 0.00000 0.00292 0.00290 2.90632 R29 2.91756 -0.00101 0.00000 -0.00265 -0.00268 2.91488 R30 2.10427 -0.01201 0.00000 -0.03062 -0.03062 2.07365 R31 2.10204 -0.01104 0.00000 -0.02804 -0.02804 2.07400 R32 2.09903 -0.01053 0.00000 -0.02664 -0.02664 2.07239 R33 2.91487 0.00019 0.00000 0.00089 0.00086 2.91573 R34 2.10807 -0.01080 0.00000 -0.02769 -0.02769 2.08038 R35 2.10823 -0.00930 0.00000 -0.02384 -0.02384 2.08439 R36 2.10647 -0.01073 0.00000 -0.02744 -0.02744 2.07903 R37 2.10551 -0.01018 0.00000 -0.02600 -0.02600 2.07950 R38 2.91900 0.00791 0.00000 0.02382 0.02379 2.94278 R39 2.11281 -0.00877 0.00000 -0.02265 -0.02265 2.09016 R40 2.65791 0.01644 0.00000 0.03149 0.03149 2.68940 R41 2.91837 0.00717 0.00000 0.02174 0.02174 2.94011 R42 2.10849 -0.01308 0.00000 -0.03356 -0.03356 2.07494 R43 2.10892 -0.01153 0.00000 -0.02961 -0.02961 2.07931 R44 2.10723 -0.01107 0.00000 -0.02833 -0.02833 2.07890 R45 2.10862 -0.01282 0.00000 -0.03290 -0.03290 2.07572 R46 1.78016 0.02794 0.00000 0.04111 0.04111 1.82127 R47 1.83512 -0.00172 0.00000 -0.00280 -0.00280 1.83232 A1 1.98199 -0.00008 0.00000 -0.00306 -0.00307 1.97892 A2 1.87465 0.00247 0.00000 0.01704 0.01709 1.89174 A3 1.92478 -0.00170 0.00000 -0.00772 -0.00777 1.91702 A4 1.90844 -0.00248 0.00000 -0.01066 -0.01065 1.89779 A5 1.89825 0.00350 0.00000 0.01919 0.01923 1.91748 A6 1.87257 -0.00191 0.00000 -0.01606 -0.01598 1.85660 A7 2.05492 0.00784 0.00000 0.01823 0.01821 2.07313 A8 2.14511 -0.00633 0.00000 -0.01068 -0.01063 2.13448 A9 2.08315 -0.00151 0.00000 -0.00755 -0.00758 2.07556 A10 2.12048 0.00257 0.00000 0.01128 0.01127 2.13175 A11 2.09118 -0.00234 0.00000 -0.01039 -0.01038 2.08080 A12 2.07152 -0.00024 0.00000 -0.00089 -0.00089 2.07063 A13 2.10134 -0.00591 0.00000 -0.01895 -0.01896 2.08239 A14 2.09429 0.00436 0.00000 0.01582 0.01582 2.11011 A15 2.08753 0.00155 0.00000 0.00313 0.00313 2.09067 A16 2.04908 0.00724 0.00000 0.02464 0.02465 2.07373 A17 2.11913 -0.01376 0.00000 -0.04438 -0.04438 2.07474 A18 2.11496 0.00652 0.00000 0.01975 0.01974 2.13471 A19 2.15702 -0.00657 0.00000 -0.02056 -0.02055 2.13647 A20 2.02557 0.00724 0.00000 0.02815 0.02815 2.05372 A21 2.10056 -0.00067 0.00000 -0.00758 -0.00759 2.09298 A22 2.05503 0.00417 0.00000 0.01120 0.01123 2.06626 A23 2.11924 -0.00460 0.00000 -0.00651 -0.00655 2.11269 A24 2.10852 0.00040 0.00000 -0.00479 -0.00478 2.10374 A25 1.94400 0.00172 0.00000 0.00490 0.00488 1.94888 A26 2.01983 -0.00536 0.00000 -0.02056 -0.02057 1.99926 A27 1.82629 0.00207 0.00000 0.01722 0.01726 1.84355 A28 1.92863 0.00448 0.00000 0.01894 0.01904 1.94767 A29 1.88083 -0.00308 0.00000 -0.02004 -0.02001 1.86081 A30 1.85410 -0.00012 0.00000 -0.00196 -0.00184 1.85226 A31 1.89600 0.00308 0.00000 0.00630 0.00624 1.90224 A32 1.91597 0.00029 0.00000 -0.00839 -0.00845 1.90751 A33 1.90859 -0.00374 0.00000 -0.00728 -0.00736 1.90123 A34 1.87695 -0.00272 0.00000 -0.00884 -0.00878 1.86817 A35 1.96593 0.00306 0.00000 0.02033 0.02030 1.98622 A36 1.89994 0.00004 0.00000 -0.00269 -0.00271 1.89723 A37 1.89203 0.00842 0.00000 0.02398 0.02400 1.91603 A38 1.90919 -0.00382 0.00000 -0.00256 -0.00257 1.90662 A39 1.92997 -0.00054 0.00000 -0.00409 -0.00409 1.92588 A40 1.94259 -0.00173 0.00000 -0.00313 -0.00327 1.93932 A41 1.91932 -0.00362 0.00000 -0.01172 -0.01170 1.90762 A42 1.87105 0.00110 0.00000 -0.00302 -0.00308 1.86797 A43 1.95985 0.00136 0.00000 0.00778 0.00773 1.96759 A44 2.08700 -0.00065 0.00000 0.00499 0.00492 2.09192 A45 1.85727 -0.00011 0.00000 -0.00409 -0.00412 1.85315 A46 1.81043 0.00055 0.00000 0.00361 0.00355 1.81397 A47 1.89608 -0.00255 0.00000 -0.02328 -0.02325 1.87283 A48 1.84448 0.00109 0.00000 0.00766 0.00767 1.85215 A49 2.00643 -0.00117 0.00000 -0.00994 -0.00988 1.99655 A50 1.87382 -0.00030 0.00000 0.00551 0.00545 1.87927 A51 1.72870 0.00222 0.00000 0.01353 0.01348 1.74218 A52 1.92316 0.00122 0.00000 0.00190 0.00192 1.92508 A53 1.91348 -0.00182 0.00000 -0.01261 -0.01262 1.90086 A54 2.01397 -0.00016 0.00000 0.00243 0.00237 2.01634 A55 1.93237 -0.00331 0.00000 -0.01531 -0.01537 1.91700 A56 1.96901 -0.00017 0.00000 -0.00168 -0.00171 1.96730 A57 1.98216 -0.00283 0.00000 -0.01148 -0.01151 1.97065 A58 1.86246 0.00123 0.00000 0.00311 0.00306 1.86552 A59 1.85052 0.00379 0.00000 0.01883 0.01878 1.86930 A60 1.85917 0.00190 0.00000 0.00926 0.00925 1.86842 A61 1.94789 0.00254 0.00000 0.00681 0.00672 1.95461 A62 1.91785 0.00182 0.00000 0.01287 0.01296 1.93081 A63 1.91428 -0.00273 0.00000 -0.01208 -0.01206 1.90222 A64 1.93113 -0.00274 0.00000 -0.01203 -0.01209 1.91904 A65 1.89275 0.00054 0.00000 0.00384 0.00390 1.89666 A66 1.85755 0.00041 0.00000 -0.00002 0.00000 1.85754 A67 1.97883 -0.00222 0.00000 -0.00754 -0.00754 1.97128 A68 1.94004 -0.00107 0.00000 -0.00954 -0.00947 1.93057 A69 1.90343 0.00092 0.00000 0.00395 0.00395 1.90738 A70 1.85259 0.00241 0.00000 0.01710 0.01709 1.86968 A71 1.92665 0.00113 0.00000 0.00321 0.00320 1.92985 A72 1.85830 -0.00109 0.00000 -0.00710 -0.00716 1.85115 A73 1.82595 -0.00015 0.00000 -0.00178 -0.00186 1.82409 A74 1.93055 -0.00311 0.00000 -0.02950 -0.02958 1.90097 A75 1.96304 -0.00263 0.00000 -0.01304 -0.01308 1.94996 A76 1.91936 -0.00107 0.00000 -0.00814 -0.00861 1.91075 A77 1.95210 0.00460 0.00000 0.03073 0.03071 1.98281 A78 1.87352 0.00220 0.00000 0.02011 0.01980 1.89332 A79 1.85137 0.00085 0.00000 0.00612 0.00607 1.85744 A80 1.94891 -0.00378 0.00000 -0.02731 -0.02730 1.92160 A81 1.92360 0.00121 0.00000 0.00876 0.00872 1.93232 A82 1.92245 0.00241 0.00000 0.01836 0.01845 1.94090 A83 1.94409 -0.00017 0.00000 0.00037 0.00030 1.94439 A84 1.87453 -0.00054 0.00000 -0.00630 -0.00638 1.86815 A85 1.80974 -0.00161 0.00000 -0.00489 -0.00490 1.80484 A86 1.91818 0.00093 0.00000 0.00646 0.00646 1.92463 A87 1.96173 0.00089 0.00000 0.00360 0.00362 1.96535 A88 1.93919 0.00023 0.00000 0.00109 0.00114 1.94033 A89 1.95539 0.00123 0.00000 0.00597 0.00594 1.96133 A90 1.88007 -0.00158 0.00000 -0.01147 -0.01147 1.86860 A91 1.87455 0.00266 0.00000 0.01200 0.01200 1.88655 A92 1.87965 0.00292 0.00000 0.01319 0.01319 1.89284 D1 2.90303 0.00149 0.00000 0.00367 0.00367 2.90670 D2 -0.24222 0.00151 0.00000 0.00189 0.00190 -0.24032 D3 -1.26781 0.00004 0.00000 0.00021 0.00023 -1.26758 D4 1.87013 0.00006 0.00000 -0.00157 -0.00154 1.86859 D5 0.76746 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0.98174 D60 0.90340 -0.00023 0.00000 -0.00169 -0.00164 0.90176 D61 2.98874 0.00057 0.00000 0.00834 0.00842 2.99716 D62 -1.25085 -0.00083 0.00000 -0.00352 -0.00343 -1.25428 D63 -1.13204 0.00118 0.00000 0.01343 0.01343 -1.11862 D64 0.95329 0.00199 0.00000 0.02346 0.02349 0.97678 D65 2.99690 0.00059 0.00000 0.01160 0.01163 3.00853 D66 -1.14978 -0.00275 0.00000 0.00402 0.00421 -1.14557 D67 3.03291 -0.00240 0.00000 -0.00639 -0.00627 3.02664 D68 0.96209 -0.00036 0.00000 0.00686 0.00694 0.96904 D69 0.92289 -0.00224 0.00000 -0.00744 -0.00734 0.91555 D70 -1.17761 -0.00190 0.00000 -0.01785 -0.01782 -1.19543 D71 3.03476 0.00015 0.00000 -0.00460 -0.00460 3.03016 D72 3.01628 -0.00214 0.00000 -0.00433 -0.00432 3.01196 D73 0.91577 -0.00180 0.00000 -0.01475 -0.01480 0.90098 D74 -1.15504 0.00024 0.00000 -0.00149 -0.00158 -1.15662 D75 1.06895 -0.00266 0.00000 -0.02204 -0.02204 1.04691 D76 -3.08766 -0.00117 0.00000 -0.00557 -0.00552 -3.09318 D77 -1.00344 -0.00024 0.00000 0.00452 0.00452 -0.99892 D78 -3.10428 0.00066 0.00000 -0.00573 -0.00577 -3.11006 D79 -0.97771 0.00215 0.00000 0.01074 0.01074 -0.96696 D80 1.10651 0.00308 0.00000 0.02083 0.02079 1.12730 D81 -1.02422 -0.00080 0.00000 -0.00588 -0.00589 -1.03012 D82 1.10235 0.00069 0.00000 0.01058 0.01063 1.11298 D83 -3.09662 0.00161 0.00000 0.02068 0.02067 -3.07595 D84 1.06939 0.00115 0.00000 0.01442 0.01444 1.08383 D85 -1.07704 0.00059 0.00000 0.01449 0.01453 -1.06252 D86 3.10629 -0.00014 0.00000 0.00361 0.00355 3.10983 D87 -1.20808 0.00065 0.00000 0.00016 0.00015 -1.20793 D88 2.92868 0.00009 0.00000 0.00023 0.00024 2.92891 D89 0.82883 -0.00063 0.00000 -0.01066 -0.01075 0.81808 D90 3.11881 0.00019 0.00000 -0.00084 -0.00082 3.11798 D91 0.97238 -0.00037 0.00000 -0.00077 -0.00074 0.97164 D92 -1.12748 -0.00109 0.00000 -0.01165 -0.01172 -1.13920 D93 -2.82116 -0.00034 0.00000 -0.00819 -0.00826 -2.82943 D94 -0.74699 -0.00052 0.00000 -0.00652 -0.00655 -0.75354 D95 1.34664 -0.00129 0.00000 -0.01424 -0.01427 1.33237 D96 -0.62223 0.00151 0.00000 0.00906 0.00902 -0.61321 D97 1.45194 0.00134 0.00000 0.01074 0.01073 1.46268 D98 -2.73761 0.00056 0.00000 0.00302 0.00301 -2.73460 D99 1.37133 -0.00067 0.00000 -0.01228 -0.01233 1.35900 D100 -2.83768 -0.00084 0.00000 -0.01060 -0.01062 -2.84830 D101 -0.74405 -0.00161 0.00000 -0.01832 -0.01834 -0.76239 D102 -3.12844 -0.00025 0.00000 -0.00712 -0.00708 -3.13552 D103 1.06885 0.00060 0.00000 0.00072 0.00074 1.06959 D104 -1.04896 0.00036 0.00000 -0.00159 -0.00154 -1.05050 D105 -1.00863 -0.00054 0.00000 -0.00551 -0.00552 -1.01415 D106 -3.09453 0.00031 0.00000 0.00232 0.00230 -3.09223 D107 1.07085 0.00006 0.00000 0.00002 0.00002 1.07087 D108 1.22616 -0.00120 0.00000 -0.01036 -0.01039 1.21577 D109 -0.85974 -0.00035 0.00000 -0.00253 -0.00257 -0.86231 D110 -2.97755 -0.00060 0.00000 -0.00483 -0.00485 -2.98240 D111 0.98574 -0.00083 0.00000 -0.00918 -0.00917 0.97657 D112 3.13474 -0.00129 0.00000 -0.01074 -0.01069 3.12405 D113 -1.11224 -0.00133 0.00000 -0.01033 -0.01031 -1.12254 D114 -1.21121 0.00004 0.00000 -0.00176 -0.00178 -1.21299 D115 0.93779 -0.00042 0.00000 -0.00332 -0.00329 0.93449 D116 2.97400 -0.00046 0.00000 -0.00291 -0.00291 2.97108 D117 2.89366 0.00160 0.00000 0.01183 0.01184 2.90550 D118 -1.24053 0.00115 0.00000 0.01027 0.01032 -1.23020 D119 0.79568 0.00111 0.00000 0.01068 0.01070 0.80639 D120 -0.71709 0.00219 0.00000 0.01877 0.01873 -0.69836 D121 1.34892 -0.00071 0.00000 -0.00658 -0.00657 1.34235 D122 -2.83954 -0.00184 0.00000 -0.01022 -0.01009 -2.84963 D123 1.38945 0.00128 0.00000 0.00940 0.00930 1.39875 D124 -2.82772 -0.00162 0.00000 -0.01595 -0.01599 -2.84371 D125 -0.73300 -0.00275 0.00000 -0.01960 -0.01952 -0.75252 D126 -2.71040 0.00129 0.00000 0.00335 0.00327 -2.70713 D127 -0.64439 -0.00161 0.00000 -0.02200 -0.02203 -0.66642 D128 1.45033 -0.00274 0.00000 -0.02564 -0.02555 1.42478 D129 -0.94143 0.00109 0.00000 0.00783 0.00784 -0.93359 D130 -3.07612 0.00212 0.00000 0.01253 0.01255 -3.06357 D131 1.20002 0.00154 0.00000 0.00998 0.00996 1.20998 D132 -3.08285 -0.00109 0.00000 -0.00491 -0.00486 -3.08771 D133 1.06564 -0.00005 0.00000 -0.00020 -0.00015 1.06550 D134 -0.94140 -0.00063 0.00000 -0.00276 -0.00274 -0.94414 D135 1.16914 -0.00036 0.00000 -0.00040 -0.00038 1.16876 D136 -0.96555 0.00067 0.00000 0.00430 0.00433 -0.96122 D137 -2.97259 0.00009 0.00000 0.00175 0.00173 -2.97085 D138 0.35327 -0.00169 0.00000 -0.01587 -0.01587 0.33741 D139 -1.74134 -0.00303 0.00000 -0.02662 -0.02657 -1.76791 D140 2.45988 -0.00071 0.00000 -0.00690 -0.00688 2.45300 D141 -1.72033 0.00258 0.00000 0.02383 0.02379 -1.69655 D142 2.46824 0.00125 0.00000 0.01307 0.01308 2.48133 D143 0.38628 0.00356 0.00000 0.03280 0.03277 0.41905 D144 2.48291 -0.00241 0.00000 -0.01566 -0.01565 2.46726 D145 0.38830 -0.00374 0.00000 -0.02642 -0.02635 0.36195 D146 -1.69367 -0.00142 0.00000 -0.00669 -0.00666 -1.70033 D147 -3.03512 0.00142 0.00000 0.00932 0.00936 -3.02575 D148 1.19913 0.00027 0.00000 -0.00044 -0.00011 1.19902 D149 -0.90769 -0.00261 0.00000 -0.02200 -0.02237 -0.93006 D150 0.16231 0.00089 0.00000 0.00609 0.00608 0.16838 D151 -1.89735 0.00060 0.00000 0.00075 0.00072 -1.89663 D152 2.28195 0.00162 0.00000 0.01056 0.01053 2.29247 D153 2.27407 -0.00179 0.00000 -0.01284 -0.01284 2.26123 D154 0.21441 -0.00208 0.00000 -0.01818 -0.01819 0.19622 D155 -1.88948 -0.00107 0.00000 -0.00838 -0.00839 -1.89786 D156 -1.93099 -0.00101 0.00000 -0.00851 -0.00848 -1.93947 D157 2.29254 -0.00130 0.00000 -0.01385 -0.01384 2.27870 D158 0.18865 -0.00028 0.00000 -0.00404 -0.00403 0.18462 Item Value Threshold Converged? Maximum Force 0.062166 0.000450 NO RMS Force 0.009445 0.000300 NO Maximum Displacement 0.206119 0.001800 NO RMS Displacement 0.036485 0.001200 NO Predicted change in Energy=-2.786575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027603 -0.007128 -0.030204 2 6 0 0.032931 -0.006887 1.492284 3 6 0 1.259167 -0.012638 2.160331 4 6 0 1.345181 -0.018751 3.543542 5 6 0 0.177630 -0.024762 4.297990 6 6 0 -1.049623 -0.015700 3.636865 7 6 0 -1.149308 0.005330 2.245413 8 6 0 -2.522536 -0.003519 1.562301 9 6 0 -2.432986 0.478029 0.090127 10 6 0 -1.345172 -0.328305 -0.634069 11 1 0 -1.330993 -0.097924 -1.709275 12 1 0 -1.564120 -1.404271 -0.537384 13 1 0 -2.118554 1.534715 0.070958 14 6 0 -3.819642 0.365762 -0.555361 15 6 0 -4.889502 1.224590 0.169036 16 6 0 -4.607203 2.738223 0.153434 17 1 0 -5.403127 3.270986 0.688965 18 1 0 -4.573657 3.152683 -0.862262 19 1 0 -3.659809 3.000831 0.639388 20 6 0 -4.994379 0.716302 1.616777 21 6 0 -3.631136 0.743656 2.338914 22 1 0 -3.780870 0.291956 3.330848 23 1 0 -3.311112 1.780534 2.521684 24 1 0 -5.731216 1.306836 2.182726 25 1 0 -5.367824 -0.321517 1.606626 26 6 0 -6.110780 0.934551 -0.727416 27 6 0 -5.539792 0.932839 -2.176213 28 6 0 -4.004184 0.720825 -2.043582 29 1 0 -3.453475 1.641552 -2.286930 30 1 0 -3.631045 -0.064774 -2.714509 31 1 0 -5.767808 1.885229 -2.672787 32 1 0 -6.004706 0.136698 -2.776819 33 1 0 -6.503285 -0.070592 -0.484498 34 8 0 -7.150120 1.885574 -0.525572 35 1 0 -7.920699 1.597911 -1.027883 36 1 0 -4.122776 -0.693242 -0.452340 37 1 0 -2.832624 -1.066128 1.529610 38 1 0 -1.955936 -0.032064 4.248387 39 8 0 0.273127 -0.042245 5.664888 40 1 0 -0.623002 -0.053470 6.035019 41 1 0 2.314304 -0.025022 4.044631 42 1 0 2.182766 -0.014359 1.578764 43 1 0 0.343863 0.990781 -0.379614 44 1 0 0.777801 -0.719875 -0.406351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522497 0.000000 3 C 2.513010 1.396415 0.000000 4 C 3.808912 2.435119 1.385897 0.000000 5 C 4.330829 2.809492 2.395716 1.390109 0.000000 6 C 3.822026 2.402338 2.740561 2.396624 1.394030 7 C 2.561973 1.401799 2.410044 2.812151 2.444328 8 C 3.006541 2.556428 3.828707 4.345663 3.843870 9 C 2.510847 2.877834 4.261278 5.142705 4.977371 10 C 1.533727 2.554184 3.832871 4.978580 5.170713 11 H 2.161784 3.481172 4.657258 5.895784 6.194233 12 H 2.177802 2.936461 4.145510 5.199775 5.321426 13 H 2.644523 3.004262 4.262484 5.144857 5.056899 14 C 3.900785 4.378816 5.771695 6.604866 6.299659 15 C 5.072942 5.243841 6.580435 7.197532 6.654696 16 C 5.390000 5.555087 6.783005 7.384079 6.906957 17 H 6.384047 6.398476 7.571873 8.031852 7.418346 18 H 5.643431 6.061965 7.292267 8.031298 7.700590 19 H 4.805536 4.838401 5.965785 6.527015 6.104549 20 C 5.334435 5.080585 6.319307 6.666539 5.872627 21 C 4.422981 3.834773 4.951660 5.176498 4.351453 22 H 5.088279 4.244373 5.183132 5.139862 4.087224 23 H 4.566714 3.929015 4.922752 5.095360 4.311111 24 H 6.307737 5.952139 7.113857 7.326964 6.415758 25 H 5.647006 5.411120 6.657252 6.993407 6.171188 26 C 6.249208 6.599890 7.971974 8.645301 8.106731 27 C 6.040263 6.737670 8.119445 9.001332 8.690294 28 C 4.564966 5.415737 6.775966 7.770369 7.632759 29 H 4.464175 5.399522 6.687561 7.731631 7.702123 30 H 4.538118 5.578994 6.905139 7.995508 7.980147 31 H 6.644625 7.387590 8.737237 9.636520 9.358848 32 H 6.629731 7.395872 8.784168 9.694946 9.396823 33 H 6.546976 6.828897 8.200862 8.821917 8.216381 34 O 7.439584 7.697361 9.029584 9.610114 8.978422 35 H 8.169884 8.496284 9.850305 10.457919 9.827560 36 H 4.227836 4.639240 6.021178 6.805922 6.442514 37 H 3.425697 3.055289 4.272049 4.754680 4.220190 38 H 4.716078 3.398872 3.833699 3.375554 2.134156 39 O 5.700490 4.179662 3.640752 2.376965 1.370342 40 H 6.100194 4.590083 4.307835 3.175281 1.912880 41 H 4.672644 3.423371 2.159643 1.091022 2.151642 42 H 2.689527 2.151586 1.091447 2.135865 3.378589 43 H 1.103599 2.143833 2.880269 4.172882 4.789461 44 H 1.101042 2.160555 2.705504 4.051561 4.793142 6 7 8 9 10 6 C 0.000000 7 C 1.395176 0.000000 8 C 2.544294 1.533778 0.000000 9 C 3.838855 2.552750 1.551516 0.000000 10 C 4.292545 2.905356 2.513108 1.535569 0.000000 11 H 5.354171 3.960206 3.483087 2.187226 1.099702 12 H 4.429129 3.146904 2.699878 2.166044 1.102265 13 H 4.032628 2.829613 2.180245 1.102643 2.136826 14 C 5.039174 3.886506 2.510646 1.533647 2.571172 15 C 5.320604 4.448257 3.008649 2.568668 3.952054 16 C 5.689882 4.878741 3.721276 3.136831 4.545833 17 H 6.200436 5.584086 4.447798 4.120795 5.583217 18 H 6.534493 5.593714 4.477412 3.555741 4.753153 19 H 4.989729 4.225513 3.342346 2.858551 4.249986 20 C 4.491957 3.960459 2.575096 2.991349 4.412960 21 C 2.987559 2.591011 1.546090 2.561867 3.900430 22 H 2.765503 2.861021 2.190541 3.514781 4.694455 23 H 3.095871 2.810884 2.173733 2.894839 4.274447 24 H 5.077492 4.763583 3.521020 3.993020 5.463094 25 H 4.781448 4.279107 2.863346 3.398870 4.604616 26 C 6.750202 5.858103 4.358701 3.795123 4.930977 27 C 7.406295 6.299794 4.894598 3.872389 4.643655 28 C 6.445105 5.201705 3.965142 2.660889 3.187122 29 H 6.604266 5.341212 4.288297 2.836474 3.325241 30 H 6.856099 5.546599 4.418557 3.097735 3.102079 31 H 8.104721 7.003803 5.659959 4.553564 5.349375 32 H 8.106258 6.986771 5.565351 4.592720 5.149647 33 H 6.836012 6.010262 4.476634 4.147109 5.166712 34 O 7.626060 6.871930 5.416865 4.961011 6.213731 35 H 8.460218 7.687817 6.197887 5.711312 6.863159 36 H 5.159935 4.075217 2.663694 2.126391 2.807363 37 H 2.953475 2.119894 1.107412 2.148544 2.727343 38 H 1.093449 2.159619 2.745343 4.216503 4.929419 39 O 2.421416 3.703835 4.964721 6.218657 6.509807 40 H 2.436099 3.826430 4.859623 6.237008 6.713703 41 H 3.388564 3.903167 5.436676 6.199026 5.947603 42 H 3.831986 3.398164 4.705342 4.874797 4.176307 43 H 4.368857 3.176703 3.602209 2.862597 2.158142 44 H 4.492542 3.357309 3.909089 3.462747 2.170760 11 12 13 14 15 11 H 0.000000 12 H 1.770373 0.000000 13 H 2.540668 3.052067 0.000000 14 C 2.782067 2.867180 2.156948 0.000000 15 C 4.235573 4.297453 2.789973 1.551430 0.000000 16 C 4.716669 5.186312 2.765612 2.598309 1.539812 17 H 5.803739 6.172514 3.766296 3.534981 2.172987 18 H 4.668913 5.470712 3.084842 2.903387 2.209271 19 H 4.532316 5.018129 2.201835 2.897681 2.210974 20 C 5.014577 4.572080 3.365966 2.494207 1.537957 21 C 4.731464 4.142370 2.838539 2.924921 2.554046 22 H 5.617539 4.770155 3.864534 3.887102 3.477920 23 H 5.034927 4.748984 2.736545 3.424673 2.887099 24 H 6.040114 5.666902 4.190801 3.469416 2.184077 25 H 5.228881 4.498588 4.044951 2.746527 2.164695 26 C 4.987626 5.116475 4.115273 2.366947 1.542487 27 C 4.358267 4.894263 4.137258 2.430567 2.451160 28 C 2.815681 3.569114 2.947762 1.541080 2.435825 29 H 2.804352 3.988435 2.711654 2.181754 2.875378 30 H 2.510345 3.287294 3.550327 2.209717 3.400147 31 H 4.954450 5.749065 4.579089 3.253863 3.046936 32 H 4.799822 5.206579 5.016619 3.124397 3.332454 33 H 5.315395 5.116331 4.702277 2.719810 2.169999 34 O 6.260803 6.482794 5.078938 3.660984 2.455560 35 H 6.838448 7.046970 5.905619 4.308148 3.280265 36 H 3.119029 2.656975 3.042128 1.106343 2.156863 37 H 3.699012 2.448654 3.066259 2.715072 3.365902 38 H 5.990712 4.994004 4.464544 5.167945 5.179392 39 O 7.546827 6.610504 6.284823 7.457126 7.646045 40 H 7.776717 6.775459 6.350514 7.336714 7.365204 41 H 6.811824 6.159493 6.154111 7.677104 8.275059 42 H 4.812971 4.522067 4.813986 6.381840 7.317055 43 H 2.399672 3.066197 2.561714 4.213824 5.267238 44 H 2.555670 2.443391 3.701334 4.726234 6.019164 16 17 18 19 20 16 C 0.000000 17 H 1.097326 0.000000 18 H 1.097516 1.763043 0.000000 19 H 1.096663 1.764822 1.764406 0.000000 20 C 2.525755 2.748512 3.501228 2.820538 0.000000 21 C 3.115658 3.499954 4.115736 2.825606 1.542938 22 H 4.094265 4.299521 5.137552 3.820551 2.142594 23 H 2.864546 3.155445 3.863664 2.270188 2.187426 24 H 2.725857 2.489347 3.744201 3.089050 1.100889 25 H 3.471645 3.708021 4.335456 3.858867 1.103011 26 C 2.507962 2.822381 2.702045 3.484957 2.605614 27 C 3.091340 3.700655 2.754559 3.967182 3.838116 28 C 3.043092 3.990887 2.762925 3.537704 3.791931 29 H 2.913615 3.913074 2.359662 3.233195 4.297604 30 H 4.127320 5.084407 3.830322 4.543939 4.607472 31 H 3.172086 3.654407 2.512059 4.081511 4.512754 32 H 4.160208 4.711403 3.848324 5.037089 4.545370 33 H 3.448408 3.708572 3.775669 4.333833 2.703952 34 O 2.766674 2.538986 2.890863 3.844893 3.256391 35 H 3.697983 3.476337 3.694244 4.785724 4.041635 36 H 3.518037 4.319373 3.893902 3.879740 2.650991 37 H 4.417700 5.111235 5.152729 4.244630 2.803184 38 H 5.610022 5.955060 6.566110 5.012635 4.088711 39 O 7.869228 8.243614 8.735134 7.069933 6.686495 40 H 7.632853 7.904549 8.570856 6.903897 6.262775 41 H 8.407389 9.037860 9.034346 7.512756 7.736981 42 H 7.464044 8.314505 7.850988 6.641497 7.214341 43 H 5.277381 6.274479 5.393401 4.594351 5.705939 44 H 6.424178 7.438451 6.621379 5.884692 6.282810 21 22 23 24 25 21 C 0.000000 22 H 1.100175 0.000000 23 H 1.100426 1.758204 0.000000 24 H 2.179885 2.480325 2.489213 0.000000 25 H 2.164930 2.422336 3.079937 1.765071 0.000000 26 C 3.948095 4.723443 4.371553 2.958308 2.752716 27 C 4.905622 5.816550 5.268380 4.379139 3.989092 28 C 4.398404 5.396137 4.737614 4.603013 4.033610 29 H 4.715529 5.786884 4.812728 5.027719 4.762158 30 H 5.117679 6.057725 5.561045 5.502266 4.664175 31 H 5.566480 6.521508 5.747073 4.889978 4.831469 32 H 5.672121 6.501780 6.166991 5.103048 4.453108 33 H 4.109001 4.701047 4.759597 3.099593 2.392705 34 O 4.678943 5.363156 4.902528 3.111769 3.548817 35 H 5.519549 6.151604 5.820745 3.896995 4.140292 36 H 3.177654 3.924286 3.952617 3.678445 2.434680 37 H 2.137267 2.447043 3.052318 3.802545 2.643410 38 H 2.655960 2.068151 2.846668 4.506922 4.324773 39 O 5.188740 4.689811 5.103825 7.070899 6.954697 40 H 4.831716 4.171809 4.788845 6.540982 6.495833 41 H 6.232864 6.145007 6.101205 8.364862 8.065164 42 H 5.912180 6.223229 5.856059 8.046206 7.556886 43 H 4.822042 5.591896 4.732872 6.600913 6.187944 44 H 5.396029 5.980964 5.616461 7.292336 6.479156 26 27 28 29 30 26 C 0.000000 27 C 1.557255 0.000000 28 C 2.493134 1.555839 0.000000 29 H 3.161203 2.206185 1.100108 0.000000 30 H 3.331107 2.219980 1.098426 1.768022 0.000000 31 H 2.192234 1.098009 2.205018 2.358898 2.893096 32 H 2.201789 1.100325 2.209283 3.002226 2.383011 33 H 1.106065 2.190226 3.050015 3.934659 3.636309 34 O 1.423171 2.495090 3.682107 4.102087 4.580305 35 H 1.950932 2.725747 4.140050 4.641465 4.900036 36 H 2.584093 2.761125 2.132065 3.043838 2.398787 37 H 4.454569 5.005772 4.163347 4.720484 4.433140 38 H 6.554059 7.419605 6.659658 6.910426 7.161632 39 O 9.086801 9.809367 8.848626 8.941709 9.244315 40 H 8.764840 9.621432 8.791799 8.952068 9.252172 41 H 9.730121 10.064950 8.806016 8.725446 9.001929 42 H 8.660358 8.639151 7.206957 7.032271 7.227387 43 H 6.464252 6.152116 4.663388 4.298969 4.729252 44 H 7.091738 6.765786 5.255808 5.197751 5.019429 31 32 33 34 35 31 H 0.000000 32 H 1.767570 0.000000 33 H 3.025685 2.355055 0.000000 34 O 2.553688 3.072239 2.060745 0.000000 35 H 2.724555 2.977406 2.255711 0.963773 0.000000 36 H 3.779554 3.103815 2.460802 3.977496 4.472678 37 H 5.914893 5.482174 4.303658 5.619350 6.287001 38 H 8.130746 8.110151 6.563540 7.310784 8.128606 39 O 10.474965 10.521675 9.150711 9.856109 10.706171 40 H 10.298227 10.327023 8.779642 9.455396 10.289219 41 H 10.681447 10.759381 9.912868 10.682343 11.537747 42 H 9.213889 9.275161 8.927916 9.754011 10.558126 43 H 6.588718 6.839619 6.929715 7.548626 8.312151 44 H 7.400560 7.235692 7.310395 8.345928 9.023432 36 37 38 39 40 36 H 0.000000 37 H 2.394089 0.000000 38 H 5.218159 3.038029 0.000000 39 O 7.560968 5.272054 2.641080 0.000000 40 H 7.398889 5.119240 2.229176 0.969624 0.000000 41 H 7.880690 5.822379 4.275105 2.606134 3.548270 42 H 6.659288 5.124721 4.925044 4.510422 5.266125 43 H 4.774107 4.238642 5.268177 6.132549 6.570602 44 H 4.900865 4.111326 5.441782 6.129749 6.625526 41 42 43 44 41 H 0.000000 42 H 2.469396 0.000000 43 H 4.948579 2.868294 0.000000 44 H 4.759717 2.532264 1.765039 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 1.575845 2.452059 0.176547 2 6 0 2.464608 1.217797 0.108047 3 6 0 3.827548 1.354820 0.379327 4 6 0 4.700598 0.279558 0.331332 5 6 0 4.212837 -0.978749 -0.002067 6 6 0 2.852519 -1.122564 -0.270719 7 6 0 1.961166 -0.050893 -0.211350 8 6 0 0.475347 -0.254385 -0.532925 9 6 0 -0.394767 0.903693 0.022916 10 6 0 0.192134 2.241354 -0.450563 11 1 0 -0.462397 3.080918 -0.174759 12 1 0 0.266339 2.237715 -1.550321 13 1 0 -0.344670 0.900716 1.124416 14 6 0 -1.850944 0.681044 -0.403756 15 6 0 -2.432834 -0.656410 0.124974 16 6 0 -2.487679 -0.763369 1.660087 17 1 0 -2.903609 -1.736267 1.950940 18 1 0 -3.125085 0.005003 2.116003 19 1 0 -1.499832 -0.681658 2.129289 20 6 0 -1.584317 -1.798245 -0.459443 21 6 0 -0.087055 -1.635364 -0.124276 22 1 0 0.450920 -2.441959 -0.644251 23 1 0 0.088343 -1.795729 0.950180 24 1 0 -1.945955 -2.773682 -0.099308 25 1 0 -1.701676 -1.807552 -1.556153 26 6 0 -3.871786 -0.551170 -0.420560 27 6 0 -4.259810 0.942521 -0.212312 28 6 0 -2.925484 1.723486 -0.038232 29 1 0 -2.793757 2.058259 1.001389 30 1 0 -2.878867 2.618446 -0.673380 31 1 0 -4.899254 1.046203 0.674245 32 1 0 -4.835968 1.318327 -1.071105 33 1 0 -3.863075 -0.782627 -1.502102 34 8 0 -4.749489 -1.463910 0.229023 35 1 0 -5.601959 -1.429879 -0.219301 36 1 0 -1.842937 0.622560 -1.508524 37 1 0 0.399626 -0.205784 -1.636676 38 1 0 2.491017 -2.118226 -0.542023 39 8 0 5.085967 -2.033434 -0.057926 40 1 0 4.591386 -2.828240 -0.310597 41 1 0 5.762450 0.410011 0.545299 42 1 0 4.223407 2.339005 0.636100 43 1 0 1.446004 2.729162 1.236870 44 1 0 2.080166 3.302939 -0.307144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8042370 0.1865287 0.1596259 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 1619.4798440217 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000451 -0.000262 -0.000865 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) = -850.814817040 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000208976 0.000559064 0.000738790 2 6 0.001414339 -0.001467287 -0.008680739 3 6 0.004117379 -0.000316188 -0.001027868 4 6 0.011838054 0.000292995 0.004920403 5 6 -0.004530507 -0.000449935 -0.000904533 6 6 -0.007066030 -0.000028569 0.010318435 7 6 -0.004517307 0.001811782 -0.002411377 8 6 0.000722542 -0.002656819 0.002008257 9 6 -0.000023803 -0.002465773 -0.003141635 10 6 0.000827103 0.001074354 -0.000254299 11 1 -0.000783675 -0.000698955 0.001953187 12 1 0.000476622 0.001525002 -0.000419421 13 1 -0.000581231 -0.001114017 0.001522178 14 6 0.003539503 0.000801793 -0.001374895 15 6 -0.001777755 -0.004861119 0.002465523 16 6 0.002305011 0.005951299 0.000105787 17 1 0.000503907 -0.001894162 -0.001839684 18 1 -0.000275689 -0.001333747 0.001506229 19 1 -0.001117865 -0.001752104 -0.000669927 20 6 -0.002805904 0.000831092 0.000642214 21 6 -0.001174400 0.001407522 0.003500015 22 1 0.001994505 0.000889611 -0.002045452 23 1 -0.000903973 -0.001633798 -0.000368151 24 1 0.001708075 -0.001094893 -0.000699145 25 1 0.000463300 0.001546882 -0.000345291 26 6 -0.003778485 -0.001266818 -0.001635083 27 6 -0.000028262 -0.002171404 -0.005159988 28 6 0.002321747 -0.000066059 -0.000801306 29 1 -0.001449084 -0.001849039 -0.000525455 30 1 -0.000445958 0.001927533 0.001522783 31 1 -0.001055279 -0.001369067 0.002284313 32 1 0.000966370 0.002276563 0.000802921 33 1 0.003164616 0.001126881 -0.000195438 34 8 0.003439691 0.003698660 0.005318342 35 1 -0.003372686 -0.001865371 -0.003079826 36 1 -0.001506229 0.002172450 0.001542496 37 1 -0.000788404 0.001978486 -0.002300121 38 1 0.002279851 0.000581675 -0.002491096 39 8 0.001708003 -0.000119846 -0.000945637 40 1 -0.000039760 0.000149764 0.000162705 41 1 -0.003348939 0.000024658 -0.000861204 42 1 -0.002123344 -0.000225638 0.000607370 43 1 0.000024366 -0.002183448 -0.000862556 44 1 -0.000529392 0.002255990 0.001118178 ------------------------------------------------------------------- Cartesian Forces: Max 0.011838054 RMS 0.002606690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006325096 RMS 0.001172691 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= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8566D-01 Trust test= 9.40D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00280 0.00445 0.00492 0.00555 Eigenvalues --- 0.00613 0.01237 0.01341 0.01606 0.01614 Eigenvalues --- 0.01687 0.02018 0.02216 0.02315 0.02433 Eigenvalues --- 0.02731 0.02809 0.02827 0.02850 0.02863 Eigenvalues --- 0.02881 0.03084 0.03266 0.03457 0.03609 Eigenvalues --- 0.03882 0.03902 0.04330 0.04465 0.04551 Eigenvalues --- 0.04632 0.04808 0.04861 0.04992 0.05083 Eigenvalues --- 0.05101 0.05212 0.05375 0.05452 0.05508 Eigenvalues --- 0.05569 0.05639 0.05791 0.05914 0.06069 Eigenvalues --- 0.06819 0.06985 0.07206 0.07269 0.07853 Eigenvalues --- 0.07922 0.08187 0.08334 0.08490 0.09506 Eigenvalues --- 0.09950 0.11093 0.11550 0.11865 0.13379 Eigenvalues --- 0.13739 0.15339 0.15954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16212 0.18314 0.18614 0.19363 0.21092 Eigenvalues --- 0.21963 0.22436 0.23352 0.24606 0.24781 Eigenvalues --- 0.24973 0.25939 0.26623 0.27011 0.27563 Eigenvalues --- 0.27871 0.28057 0.28160 0.28269 0.28435 Eigenvalues --- 0.28620 0.28849 0.29581 0.30498 0.31668 Eigenvalues --- 0.31770 0.31846 0.31915 0.31960 0.31973 Eigenvalues --- 0.31984 0.31986 0.32005 0.32009 0.32013 Eigenvalues --- 0.32019 0.32058 0.32096 0.32133 0.32158 Eigenvalues --- 0.32224 0.32348 0.32519 0.33218 0.33302 Eigenvalues --- 0.33719 0.44593 0.47812 0.50081 0.52890 Eigenvalues --- 0.53152 0.54728 0.56082 0.56892 0.59002 Eigenvalues --- 0.59574 RFO step: Lambda=-1.58942259D-03 EMin= 2.29996854D-03 Quartic linear search produced a step of 0.15584. Iteration 1 RMS(Cart)= 0.02816515 RMS(Int)= 0.00041003 Iteration 2 RMS(Cart)= 0.00051051 RMS(Int)= 0.00004444 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87710 -0.00159 0.00271 -0.00841 -0.00567 2.87143 R2 2.89832 -0.00017 0.00088 -0.00351 -0.00264 2.89569 R3 2.08550 -0.00169 -0.00365 -0.00228 -0.00594 2.07956 R4 2.08067 -0.00220 -0.00446 -0.00329 -0.00774 2.07293 R5 2.63884 0.00501 0.01507 -0.00521 0.00985 2.64869 R6 2.64902 0.00614 0.01505 -0.00155 0.01349 2.66251 R7 2.61897 0.00387 0.01377 -0.00667 0.00712 2.62608 R8 2.06254 -0.00212 -0.00355 -0.00362 -0.00717 2.05537 R9 2.62692 0.00539 0.01439 -0.00421 0.01021 2.63713 R10 2.06173 -0.00337 -0.00368 -0.00780 -0.01149 2.05024 R11 2.63434 0.00264 0.01481 -0.00990 0.00493 2.63927 R12 2.58957 -0.00067 0.00294 -0.00449 -0.00155 2.58802 R13 2.63650 0.00633 0.01412 -0.00119 0.01292 2.64942 R14 2.06632 -0.00329 -0.00178 -0.00937 -0.01116 2.05516 R15 2.89842 -0.00048 0.00216 -0.00287 -0.00072 2.89770 R16 2.93194 0.00045 0.00145 -0.00273 -0.00130 2.93064 R17 2.92169 0.00033 -0.00008 0.00177 0.00171 2.92340 R18 2.09271 -0.00161 -0.00275 -0.00293 -0.00569 2.08702 R19 2.90180 -0.00074 0.00111 -0.00356 -0.00244 2.89937 R20 2.08369 -0.00126 -0.00350 -0.00086 -0.00436 2.07933 R21 2.89817 -0.00079 0.00047 -0.00298 -0.00253 2.89564 R22 2.07814 -0.00206 -0.00468 -0.00254 -0.00722 2.07092 R23 2.08298 -0.00162 -0.00402 -0.00164 -0.00566 2.07732 R24 2.93178 0.00053 0.00274 -0.00465 -0.00192 2.92985 R25 2.91222 0.00083 0.00219 0.00227 0.00446 2.91668 R26 2.09069 -0.00152 -0.00343 -0.00194 -0.00537 2.08532 R27 2.90982 0.00122 -0.00164 0.00672 0.00508 2.91490 R28 2.90632 -0.00052 0.00045 -0.00094 -0.00050 2.90582 R29 2.91488 -0.00017 -0.00042 0.00095 0.00051 2.91538 R30 2.07365 -0.00218 -0.00477 -0.00281 -0.00758 2.06606 R31 2.07400 -0.00191 -0.00437 -0.00223 -0.00660 2.06740 R32 2.07239 -0.00168 -0.00415 -0.00162 -0.00578 2.06662 R33 2.91573 0.00007 0.00013 -0.00032 -0.00016 2.91557 R34 2.08038 -0.00209 -0.00432 -0.00301 -0.00732 2.07305 R35 2.08439 -0.00161 -0.00372 -0.00191 -0.00562 2.07876 R36 2.07903 -0.00248 -0.00428 -0.00443 -0.00870 2.07033 R37 2.07950 -0.00186 -0.00405 -0.00244 -0.00650 2.07301 R38 2.94278 0.00120 0.00371 0.00108 0.00479 2.94757 R39 2.09016 -0.00219 -0.00353 -0.00425 -0.00777 2.08239 R40 2.68940 0.00150 0.00491 -0.00121 0.00370 2.69310 R41 2.94011 0.00101 0.00339 0.00138 0.00479 2.94490 R42 2.07494 -0.00200 -0.00523 -0.00174 -0.00697 2.06796 R43 2.07931 -0.00249 -0.00461 -0.00416 -0.00878 2.07053 R44 2.07890 -0.00216 -0.00441 -0.00314 -0.00755 2.07135 R45 2.07572 -0.00246 -0.00513 -0.00351 -0.00864 2.06709 R46 1.82127 0.00486 0.00641 0.00281 0.00921 1.83048 R47 1.83232 0.00009 -0.00044 0.00065 0.00021 1.83254 A1 1.97892 -0.00011 -0.00048 -0.00055 -0.00113 1.97779 A2 1.89174 0.00079 0.00266 0.01095 0.01365 1.90539 A3 1.91702 -0.00048 -0.00121 -0.00563 -0.00681 1.91021 A4 1.89779 -0.00039 -0.00166 0.00044 -0.00122 1.89657 A5 1.91748 0.00085 0.00300 0.00414 0.00717 1.92465 A6 1.85660 -0.00071 -0.00249 -0.00982 -0.01228 1.84432 A7 2.07313 0.00065 0.00284 -0.00193 0.00096 2.07409 A8 2.13448 -0.00027 -0.00166 0.00191 0.00020 2.13468 A9 2.07556 -0.00038 -0.00118 -0.00001 -0.00123 2.07433 A10 2.13175 0.00076 0.00176 0.00256 0.00429 2.13604 A11 2.08080 -0.00102 -0.00162 -0.00506 -0.00666 2.07414 A12 2.07063 0.00026 -0.00014 0.00250 0.00238 2.07301 A13 2.08239 -0.00202 -0.00295 -0.00784 -0.01079 2.07160 A14 2.11011 0.00180 0.00247 0.00853 0.01099 2.12111 A15 2.09067 0.00022 0.00049 -0.00068 -0.00020 2.09047 A16 2.07373 0.00364 0.00384 0.01279 0.01664 2.09037 A17 2.07474 -0.00418 -0.00692 -0.01198 -0.01891 2.05584 A18 2.13471 0.00054 0.00308 -0.00080 0.00227 2.13697 A19 2.13647 -0.00268 -0.00320 -0.00906 -0.01228 2.12419 A20 2.05372 0.00216 0.00439 0.00743 0.01183 2.06554 A21 2.09298 0.00052 -0.00118 0.00164 0.00046 2.09344 A22 2.06626 0.00070 0.00175 0.00178 0.00352 2.06978 A23 2.11269 -0.00068 -0.00102 0.00026 -0.00084 2.11185 A24 2.10374 -0.00002 -0.00074 -0.00220 -0.00287 2.10087 A25 1.94888 -0.00003 0.00076 0.00047 0.00116 1.95003 A26 1.99926 -0.00082 -0.00321 -0.00348 -0.00662 1.99264 A27 1.84355 0.00089 0.00269 0.01763 0.02037 1.86392 A28 1.94767 0.00085 0.00297 -0.00084 0.00213 1.94980 A29 1.86081 -0.00096 -0.00312 -0.01674 -0.01984 1.84097 A30 1.85226 0.00005 -0.00029 0.00302 0.00270 1.85496 A31 1.90224 0.00038 0.00097 0.00507 0.00603 1.90826 A32 1.90751 -0.00040 -0.00132 -0.01535 -0.01668 1.89084 A33 1.90123 -0.00046 -0.00115 -0.00123 -0.00247 1.89876 A34 1.86817 -0.00018 -0.00137 0.00608 0.00474 1.87291 A35 1.98622 0.00060 0.00316 0.00212 0.00532 1.99154 A36 1.89723 0.00003 -0.00042 0.00244 0.00192 1.89915 A37 1.91603 0.00104 0.00374 0.00422 0.00793 1.92396 A38 1.90662 -0.00015 -0.00040 0.00680 0.00644 1.91305 A39 1.92588 -0.00009 -0.00064 -0.00317 -0.00383 1.92205 A40 1.93932 -0.00044 -0.00051 -0.00430 -0.00488 1.93444 A41 1.90762 -0.00038 -0.00182 0.00078 -0.00102 1.90660 A42 1.86797 -0.00002 -0.00048 -0.00461 -0.00511 1.86286 A43 1.96759 0.00012 0.00121 0.00554 0.00661 1.97419 A44 2.09192 0.00023 0.00077 0.00715 0.00793 2.09985 A45 1.85315 0.00019 -0.00064 0.00328 0.00256 1.85571 A46 1.81397 0.00013 0.00055 -0.00205 -0.00153 1.81244 A47 1.87283 -0.00100 -0.00362 -0.02581 -0.02938 1.84345 A48 1.85215 0.00017 0.00120 0.00769 0.00874 1.86088 A49 1.99655 -0.00084 -0.00154 -0.01464 -0.01612 1.98042 A50 1.87927 0.00065 0.00085 0.01423 0.01502 1.89429 A51 1.74218 0.00006 0.00210 -0.00540 -0.00335 1.73882 A52 1.92508 0.00009 0.00030 0.00083 0.00119 1.92626 A53 1.90086 0.00030 -0.00197 0.00555 0.00351 1.90437 A54 2.01634 -0.00032 0.00037 -0.00189 -0.00148 2.01486 A55 1.91700 -0.00105 -0.00239 -0.00467 -0.00709 1.90991 A56 1.96730 -0.00055 -0.00027 -0.00555 -0.00585 1.96145 A57 1.97065 -0.00140 -0.00179 -0.00645 -0.00826 1.96238 A58 1.86552 0.00054 0.00048 0.00019 0.00062 1.86614 A59 1.86930 0.00164 0.00293 0.01221 0.01513 1.88443 A60 1.86842 0.00107 0.00144 0.00566 0.00708 1.87550 A61 1.95461 -0.00009 0.00105 -0.00325 -0.00234 1.95227 A62 1.93081 0.00072 0.00202 0.00251 0.00460 1.93541 A63 1.90222 -0.00063 -0.00188 -0.00151 -0.00336 1.89886 A64 1.91904 -0.00051 -0.00188 -0.00053 -0.00237 1.91667 A65 1.89666 0.00045 0.00061 0.00116 0.00180 1.89846 A66 1.85754 0.00006 0.00000 0.00185 0.00184 1.85938 A67 1.97128 -0.00052 -0.00118 -0.00163 -0.00288 1.96840 A68 1.93057 -0.00067 -0.00148 -0.00854 -0.00996 1.92061 A69 1.90738 0.00027 0.00062 0.00148 0.00209 1.90947 A70 1.86968 0.00103 0.00266 0.01257 0.01526 1.88494 A71 1.92985 0.00007 0.00050 -0.00356 -0.00303 1.92682 A72 1.85115 -0.00016 -0.00112 -0.00021 -0.00136 1.84978 A73 1.82409 0.00060 -0.00029 -0.00031 -0.00069 1.82340 A74 1.90097 -0.00102 -0.00461 -0.01221 -0.01685 1.88412 A75 1.94996 -0.00120 -0.00204 -0.00876 -0.01073 1.93923 A76 1.91075 -0.00025 -0.00134 -0.00458 -0.00614 1.90461 A77 1.98281 0.00079 0.00479 0.01006 0.01483 1.99764 A78 1.89332 0.00098 0.00309 0.01408 0.01700 1.91032 A79 1.85744 -0.00057 0.00095 -0.00650 -0.00561 1.85183 A80 1.92160 -0.00106 -0.00425 -0.01552 -0.01970 1.90191 A81 1.93232 0.00046 0.00136 0.00629 0.00768 1.93999 A82 1.94090 0.00102 0.00287 0.01062 0.01340 1.95430 A83 1.94439 0.00034 0.00005 0.00442 0.00446 1.94885 A84 1.86815 -0.00018 -0.00099 0.00055 -0.00051 1.86764 A85 1.80484 0.00013 -0.00076 0.00247 0.00167 1.80651 A86 1.92463 0.00027 0.00101 0.00759 0.00862 1.93325 A87 1.96535 0.00012 0.00056 -0.00159 -0.00100 1.96434 A88 1.94033 -0.00008 0.00018 -0.00532 -0.00515 1.93517 A89 1.96133 -0.00020 0.00092 0.00024 0.00118 1.96251 A90 1.86860 -0.00022 -0.00179 -0.00312 -0.00492 1.86367 A91 1.88655 -0.00139 0.00187 -0.01195 -0.01008 1.87647 A92 1.89284 0.00024 0.00206 -0.00044 0.00161 1.89446 D1 2.90670 0.00006 0.00057 -0.01093 -0.01036 2.89634 D2 -0.24032 -0.00006 0.00030 -0.01926 -0.01897 -0.25929 D3 -1.26758 0.00005 0.00004 -0.00304 -0.00298 -1.27055 D4 1.86859 -0.00007 -0.00024 -0.01137 -0.01159 1.85700 D5 0.75410 -0.00061 -0.00208 -0.01168 -0.01376 0.74035 D6 -2.39291 -0.00073 -0.00236 -0.02001 -0.02237 -2.41528 D7 0.79713 0.00004 -0.00094 0.00090 -0.00005 0.79708 D8 2.92771 0.00007 0.00053 0.00263 0.00319 2.93090 D9 -1.30646 -0.00009 -0.00068 -0.00077 -0.00142 -1.30788 D10 -1.30836 -0.00062 -0.00284 -0.01294 -0.01580 -1.32416 D11 0.82222 -0.00059 -0.00138 -0.01121 -0.01256 0.80966 D12 2.87123 -0.00076 -0.00258 -0.01461 -0.01717 2.85406 D13 2.94947 -0.00002 -0.00060 -0.00371 -0.00434 2.94513 D14 -1.20314 0.00000 0.00086 -0.00198 -0.00109 -1.20423 D15 0.84588 -0.00016 -0.00034 -0.00537 -0.00571 0.84017 D16 -3.13653 -0.00023 -0.00057 -0.01412 -0.01467 3.13199 D17 0.00294 -0.00023 -0.00056 -0.01238 -0.01294 -0.01000 D18 0.01030 -0.00011 -0.00030 -0.00608 -0.00636 0.00394 D19 -3.13341 -0.00012 -0.00029 -0.00435 -0.00463 -3.13805 D20 3.12507 0.00026 0.00068 0.01915 0.01986 -3.13826 D21 0.01730 0.00050 0.00128 0.02440 0.02570 0.04300 D22 -0.02196 0.00014 0.00041 0.01080 0.01125 -0.01071 D23 -3.12972 0.00038 0.00101 0.01605 0.01709 -3.11263 D24 0.00457 0.00002 0.00012 -0.00023 -0.00011 0.00446 D25 3.13963 0.00003 0.00014 0.00173 0.00186 3.14149 D26 -3.13490 0.00003 0.00010 -0.00194 -0.00183 -3.13674 D27 0.00015 0.00003 0.00013 0.00002 0.00015 0.00029 D28 -0.00717 -0.00001 -0.00011 0.00142 0.00130 -0.00586 D29 3.13204 0.00008 0.00025 0.00412 0.00435 3.13638 D30 3.14089 -0.00002 -0.00014 -0.00055 -0.00068 3.14021 D31 -0.00309 0.00007 0.00022 0.00215 0.00236 -0.00073 D32 -0.00522 0.00008 0.00029 0.00382 0.00411 -0.00111 D33 3.12980 0.00015 0.00054 0.00453 0.00508 3.13488 D34 3.13885 -0.00001 -0.00005 0.00104 0.00095 3.13980 D35 -0.00932 0.00007 0.00020 0.00175 0.00192 -0.00740 D36 -3.13155 -0.00018 -0.00053 -0.00729 -0.00781 -3.13935 D37 0.00757 -0.00008 -0.00016 -0.00448 -0.00466 0.00291 D38 0.01993 -0.00015 -0.00044 -0.01000 -0.01044 0.00949 D39 3.12787 -0.00040 -0.00103 -0.01518 -0.01620 3.11167 D40 -3.11494 -0.00023 -0.00071 -0.01075 -0.01147 -3.12641 D41 -0.00700 -0.00048 -0.00131 -0.01592 -0.01723 -0.02423 D42 -0.35658 -0.00015 -0.00050 -0.00884 -0.00931 -0.36589 D43 -2.59199 -0.00060 -0.00258 -0.00509 -0.00762 -2.59961 D44 1.65938 -0.00080 -0.00229 -0.01835 -0.02059 1.63879 D45 2.81956 0.00008 0.00006 -0.00355 -0.00349 2.81608 D46 0.58416 -0.00037 -0.00202 0.00020 -0.00180 0.58236 D47 -1.44766 -0.00057 -0.00172 -0.01306 -0.01477 -1.46242 D48 0.90720 -0.00021 -0.00152 -0.00925 -0.01079 0.89641 D49 -1.12899 0.00002 0.00031 -0.01080 -0.01046 -1.13946 D50 3.08360 0.00048 0.00229 -0.00409 -0.00181 3.08179 D51 -3.11331 -0.00065 -0.00277 -0.01431 -0.01706 -3.13037 D52 1.13369 -0.00042 -0.00094 -0.01586 -0.01673 1.11695 D53 -0.93690 0.00004 0.00104 -0.00916 -0.00808 -0.94499 D54 -1.09817 -0.00070 -0.00334 -0.02086 -0.02417 -1.12234 D55 -3.13436 -0.00047 -0.00151 -0.02241 -0.02385 3.12497 D56 1.07823 -0.00001 0.00047 -0.01571 -0.01520 1.06303 D57 3.13777 -0.00001 0.00073 0.01413 0.01480 -3.13061 D58 -1.05001 0.00049 0.00229 0.02309 0.02533 -1.02468 D59 0.98174 0.00006 0.00045 0.01878 0.01919 1.00093 D60 0.90176 -0.00001 -0.00026 0.01721 0.01698 0.91874 D61 2.99716 0.00049 0.00131 0.02617 0.02751 3.02467 D62 -1.25428 0.00006 -0.00053 0.02186 0.02137 -1.23291 D63 -1.11862 0.00067 0.00209 0.03584 0.03794 -1.08068 D64 0.97678 0.00116 0.00366 0.04480 0.04847 1.02526 D65 3.00853 0.00074 0.00181 0.04048 0.04233 3.05087 D66 -1.14557 -0.00020 0.00066 0.01192 0.01265 -1.13292 D67 3.02664 -0.00042 -0.00098 0.00339 0.00246 3.02910 D68 0.96904 0.00010 0.00108 0.01115 0.01225 0.98129 D69 0.91555 -0.00058 -0.00114 -0.00017 -0.00127 0.91427 D70 -1.19543 -0.00080 -0.00278 -0.00871 -0.01146 -1.20689 D71 3.03016 -0.00027 -0.00072 -0.00095 -0.00167 3.02848 D72 3.01196 -0.00030 -0.00067 0.00836 0.00773 3.01969 D73 0.90098 -0.00052 -0.00231 -0.00018 -0.00246 0.89852 D74 -1.15662 0.00001 -0.00025 0.00758 0.00733 -1.14929 D75 1.04691 -0.00078 -0.00343 -0.01282 -0.01631 1.03060 D76 -3.09318 -0.00029 -0.00086 -0.00429 -0.00515 -3.09833 D77 -0.99892 0.00025 0.00070 0.01343 0.01413 -0.98479 D78 -3.11006 -0.00022 -0.00090 -0.00576 -0.00674 -3.11680 D79 -0.96696 0.00027 0.00167 0.00276 0.00442 -0.96254 D80 1.12730 0.00080 0.00324 0.02048 0.02370 1.15100 D81 -1.03012 -0.00006 -0.00092 0.00497 0.00403 -1.02608 D82 1.11298 0.00044 0.00166 0.01349 0.01520 1.12817 D83 -3.07595 0.00097 0.00322 0.03121 0.03448 -3.04147 D84 1.08383 0.00011 0.00225 0.02321 0.02545 1.10927 D85 -1.06252 0.00008 0.00226 0.02137 0.02372 -1.03880 D86 3.10983 0.00015 0.00055 0.02046 0.02105 3.13089 D87 -1.20793 -0.00036 0.00002 0.01171 0.01169 -1.19624 D88 2.92891 -0.00040 0.00004 0.00987 0.00996 2.93888 D89 0.81808 -0.00033 -0.00168 0.00897 0.00730 0.82538 D90 3.11798 -0.00021 -0.00013 0.01419 0.01398 3.13196 D91 0.97164 -0.00025 -0.00011 0.01235 0.01225 0.98389 D92 -1.13920 -0.00018 -0.00183 0.01145 0.00959 -1.12961 D93 -2.82943 -0.00039 -0.00129 -0.00998 -0.01121 -2.84064 D94 -0.75354 -0.00028 -0.00102 -0.01121 -0.01218 -0.76572 D95 1.33237 -0.00029 -0.00222 -0.01099 -0.01316 1.31921 D96 -0.61321 0.00006 0.00141 0.00107 0.00247 -0.61074 D97 1.46268 0.00016 0.00167 -0.00016 0.00151 1.46418 D98 -2.73460 0.00015 0.00047 0.00006 0.00052 -2.73407 D99 1.35900 -0.00093 -0.00192 -0.02548 -0.02745 1.33155 D100 -2.84830 -0.00083 -0.00165 -0.02671 -0.02841 -2.87671 D101 -0.76239 -0.00084 -0.00286 -0.02650 -0.02940 -0.79178 D102 -3.13552 -0.00063 -0.00110 -0.06350 -0.06458 3.08309 D103 1.06959 -0.00024 0.00012 -0.05700 -0.05687 1.01272 D104 -1.05050 -0.00019 -0.00024 -0.05546 -0.05568 -1.10618 D105 -1.01415 -0.00030 -0.00086 -0.05467 -0.05555 -1.06970 D106 -3.09223 0.00008 0.00036 -0.04816 -0.04785 -3.14008 D107 1.07087 0.00013 0.00000 -0.04662 -0.04666 1.02421 D108 1.21577 -0.00043 -0.00162 -0.05244 -0.05402 1.16174 D109 -0.86231 -0.00005 -0.00040 -0.04593 -0.04632 -0.90863 D110 -2.98240 0.00001 -0.00076 -0.04439 -0.04513 -3.02753 D111 0.97657 -0.00011 -0.00143 -0.01732 -0.01873 0.95784 D112 3.12405 -0.00031 -0.00167 -0.01849 -0.02013 3.10393 D113 -1.12254 -0.00020 -0.00161 -0.01569 -0.01726 -1.13981 D114 -1.21299 0.00043 -0.00028 -0.00924 -0.00956 -1.22254 D115 0.93449 0.00024 -0.00051 -0.01041 -0.01095 0.92354 D116 2.97108 0.00035 -0.00045 -0.00762 -0.00809 2.96299 D117 2.90550 0.00020 0.00185 -0.01596 -0.01413 2.89137 D118 -1.23020 0.00001 0.00161 -0.01713 -0.01553 -1.24573 D119 0.80639 0.00012 0.00167 -0.01434 -0.01266 0.79373 D120 -0.69836 0.00033 0.00292 -0.01908 -0.01622 -0.71458 D121 1.34235 -0.00013 -0.00102 -0.03020 -0.03128 1.31107 D122 -2.84963 -0.00034 -0.00157 -0.02614 -0.02769 -2.87732 D123 1.39875 -0.00047 0.00145 -0.03609 -0.03469 1.36407 D124 -2.84371 -0.00093 -0.00249 -0.04721 -0.04975 -2.89346 D125 -0.75252 -0.00113 -0.00304 -0.04315 -0.04616 -0.79868 D126 -2.70713 -0.00035 0.00051 -0.03185 -0.03133 -2.73847 D127 -0.66642 -0.00081 -0.00343 -0.04297 -0.04640 -0.71281 D128 1.42478 -0.00101 -0.00398 -0.03891 -0.04281 1.38197 D129 -0.93359 0.00044 0.00122 0.00153 0.00279 -0.93080 D130 -3.06357 0.00089 0.00196 0.00457 0.00657 -3.05700 D131 1.20998 0.00047 0.00155 -0.00037 0.00120 1.21118 D132 -3.08771 -0.00006 -0.00076 0.00096 0.00023 -3.08748 D133 1.06550 0.00039 -0.00002 0.00400 0.00401 1.06950 D134 -0.94414 -0.00003 -0.00043 -0.00094 -0.00136 -0.94550 D135 1.16876 -0.00011 -0.00006 -0.00162 -0.00168 1.16708 D136 -0.96122 0.00034 0.00068 0.00142 0.00209 -0.95912 D137 -2.97085 -0.00007 0.00027 -0.00352 -0.00327 -2.97413 D138 0.33741 -0.00035 -0.00247 0.01970 0.01722 0.35463 D139 -1.76791 -0.00064 -0.00414 0.01950 0.01532 -1.75258 D140 2.45300 -0.00004 -0.00107 0.02463 0.02354 2.47654 D141 -1.69655 0.00063 0.00371 0.03614 0.03983 -1.65671 D142 2.48133 0.00034 0.00204 0.03594 0.03793 2.51926 D143 0.41905 0.00095 0.00511 0.04107 0.04615 0.46520 D144 2.46726 -0.00098 -0.00244 0.01449 0.01207 2.47933 D145 0.36195 -0.00127 -0.00411 0.01429 0.01017 0.37212 D146 -1.70033 -0.00066 -0.00104 0.01942 0.01839 -1.68194 D147 -3.02575 0.00039 0.00146 -0.00940 -0.00793 -3.03368 D148 1.19902 -0.00007 -0.00002 -0.00969 -0.00949 1.18954 D149 -0.93006 -0.00098 -0.00349 -0.02074 -0.02446 -0.95452 D150 0.16838 0.00023 0.00095 -0.01329 -0.01232 0.15606 D151 -1.89663 -0.00013 0.00011 -0.02106 -0.02091 -1.91754 D152 2.29247 0.00035 0.00164 -0.01351 -0.01185 2.28063 D153 2.26123 -0.00083 -0.00200 -0.03012 -0.03218 2.22905 D154 0.19622 -0.00119 -0.00283 -0.03789 -0.04077 0.15545 D155 -1.89786 -0.00071 -0.00131 -0.03034 -0.03170 -1.92957 D156 -1.93947 -0.00016 -0.00132 -0.01939 -0.02070 -1.96017 D157 2.27870 -0.00052 -0.00216 -0.02716 -0.02929 2.24941 D158 0.18462 -0.00004 -0.00063 -0.01962 -0.02023 0.16439 Item Value Threshold Converged? Maximum Force 0.006325 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.155413 0.001800 NO RMS Displacement 0.028171 0.001200 NO Predicted change in Energy=-1.105167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037720 -0.001496 -0.026794 2 6 0 0.037282 -0.020631 1.492581 3 6 0 1.264665 -0.053903 2.168589 4 6 0 1.350535 -0.061836 3.555573 5 6 0 0.170394 -0.041140 4.300079 6 6 0 -1.062434 -0.006019 3.644715 7 6 0 -1.153050 0.010609 2.245734 8 6 0 -2.523327 0.009631 1.557512 9 6 0 -2.427007 0.489206 0.085849 10 6 0 -1.333771 -0.307891 -0.637676 11 1 0 -1.321347 -0.070145 -1.707386 12 1 0 -1.553435 -1.381784 -0.554644 13 1 0 -2.117004 1.544967 0.085390 14 6 0 -3.812159 0.380637 -0.560318 15 6 0 -4.891306 1.222220 0.168350 16 6 0 -4.617388 2.739680 0.128538 17 1 0 -5.444512 3.271223 0.606724 18 1 0 -4.541252 3.122589 -0.893455 19 1 0 -3.695354 3.011198 0.650173 20 6 0 -4.991568 0.734498 1.623194 21 6 0 -3.623698 0.768756 2.336043 22 1 0 -3.749834 0.329797 3.331874 23 1 0 -3.304359 1.805190 2.501001 24 1 0 -5.719572 1.331239 2.186530 25 1 0 -5.366051 -0.299830 1.625260 26 6 0 -6.110464 0.905456 -0.722384 27 6 0 -5.548318 0.933817 -2.177075 28 6 0 -4.007547 0.738548 -2.048920 29 1 0 -3.474466 1.662908 -2.299608 30 1 0 -3.627641 -0.037079 -2.720184 31 1 0 -5.802529 1.893189 -2.638067 32 1 0 -6.005322 0.151241 -2.792897 33 1 0 -6.447782 -0.116507 -0.485521 34 8 0 -7.173653 1.823699 -0.482702 35 1 0 -7.940556 1.520840 -0.991047 36 1 0 -4.126898 -0.670669 -0.444506 37 1 0 -2.852549 -1.043175 1.503509 38 1 0 -1.967598 0.003129 4.247501 39 8 0 0.276416 -0.055698 5.665414 40 1 0 -0.616134 -0.040471 6.044245 41 1 0 2.308304 -0.087816 4.064595 42 1 0 2.183539 -0.074639 1.587010 43 1 0 0.365196 0.989506 -0.375623 44 1 0 0.787207 -0.709824 -0.400734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519496 0.000000 3 C 2.515521 1.401629 0.000000 4 C 3.815819 2.445867 1.389662 0.000000 5 C 4.329088 2.810727 2.396005 1.395511 0.000000 6 C 3.832798 2.416872 2.756199 2.415260 1.396639 7 C 2.565632 1.408938 2.419805 2.826457 2.444282 8 C 3.011497 2.561610 3.837490 4.359376 3.844526 9 C 2.515623 2.882976 4.273315 5.158726 4.978704 10 C 1.532332 2.549568 3.832949 4.984915 5.168665 11 H 2.162444 3.476796 4.659496 5.902352 6.189973 12 H 2.171542 2.928181 4.137747 5.202805 5.323274 13 H 2.654614 3.012015 4.281564 5.162153 5.050895 14 C 3.905412 4.381050 5.780129 6.617382 6.297784 15 C 5.082407 5.252546 6.597380 7.216831 6.654928 16 C 5.404463 5.580850 6.823816 7.430288 6.932358 17 H 6.416144 6.455316 7.649114 8.122663 7.492649 18 H 5.610525 6.044499 7.292111 8.040371 7.692957 19 H 4.844631 4.882028 6.025132 6.583758 6.130463 20 C 5.343958 5.086905 6.329256 6.677612 5.866275 21 C 4.425187 3.838924 4.959930 5.188462 4.348391 22 H 5.073064 4.224695 5.161944 5.120272 4.055023 23 H 4.563262 3.939175 4.943957 5.125032 4.326607 24 H 6.310420 5.954031 7.120289 7.334941 6.406420 25 H 5.658536 5.412168 6.657483 6.992516 6.154170 26 C 6.253525 6.599885 7.979387 8.654656 8.097552 27 C 6.058246 6.751020 8.141077 9.024896 8.695271 28 C 4.582668 5.429477 6.797910 7.794870 7.640216 29 H 4.502374 5.435749 6.735843 7.780650 7.729466 30 H 4.548680 5.583845 6.916288 8.010492 7.981803 31 H 6.672113 7.404617 8.765862 9.661761 9.357100 32 H 6.647783 7.409988 8.804041 9.718905 9.406742 33 H 6.502723 6.780718 8.156596 8.783347 8.167492 34 O 7.452724 7.700706 9.042121 9.618976 8.960338 35 H 8.179254 8.496496 9.858966 10.464272 9.809348 36 H 4.238670 4.638453 6.023090 6.809815 6.432271 37 H 3.432285 3.065427 4.286309 4.779112 4.238286 38 H 4.721326 3.407300 3.843521 3.390132 2.139097 39 O 5.697469 4.179827 3.633790 2.367530 1.369523 40 H 6.106272 4.598368 4.307934 3.172023 1.913307 41 H 4.680007 3.431809 2.164526 1.084943 2.151346 42 H 2.685936 2.149012 1.087655 2.137592 3.378552 43 H 1.100458 2.148974 2.893227 4.186946 4.791907 44 H 1.096945 2.149887 2.694367 4.048406 4.788031 6 7 8 9 10 6 C 0.000000 7 C 1.402011 0.000000 8 C 2.547718 1.533398 0.000000 9 C 3.843545 2.552867 1.550827 0.000000 10 C 4.301584 2.906572 2.516886 1.534280 0.000000 11 H 5.358744 3.957525 3.480041 2.179690 1.095882 12 H 4.446170 3.152964 2.708861 2.161935 1.099270 13 H 4.023242 2.819673 2.165526 1.100334 2.137607 14 C 5.039126 3.883518 2.506779 1.532306 2.573414 15 C 5.315444 4.445007 3.001245 2.572330 3.955625 16 C 5.704390 4.892034 3.725619 3.140737 4.544988 17 H 6.258779 5.633348 4.480547 4.137181 5.590776 18 H 6.518079 5.569456 4.446321 3.516216 4.703355 19 H 5.000314 4.244132 3.347583 2.878820 4.272233 20 C 4.480291 3.955476 2.573317 3.000095 4.424656 21 C 2.978754 2.585933 1.546997 2.563902 3.904605 22 H 2.726309 2.832820 2.180639 3.508840 4.690558 23 H 3.100773 2.813150 2.173526 2.886957 4.266101 24 H 5.059990 4.754019 3.515437 3.995355 5.467919 25 H 4.762945 4.269747 2.860321 3.410329 4.623876 26 C 6.736835 5.846916 4.343729 3.793989 4.929115 27 C 7.409433 6.303328 4.894062 3.880862 4.655534 28 C 6.453337 5.207889 3.967441 2.667867 3.199332 29 H 6.628589 5.364625 4.302948 2.857472 3.350916 30 H 6.862448 5.548533 4.418187 3.097147 3.109987 31 H 8.096224 7.000949 5.648349 4.559061 5.368064 32 H 8.117865 6.996580 5.574084 4.604969 5.165188 33 H 6.787713 5.959036 4.426201 4.106091 5.119853 34 O 7.598055 6.854147 5.392481 4.963343 6.218675 35 H 8.433870 7.669928 6.174568 5.711672 6.864309 36 H 5.153099 4.067592 2.653738 2.125138 2.823204 37 H 2.977410 2.132993 1.104403 2.130502 2.726170 38 H 1.087546 2.161160 2.746800 4.215053 4.935932 39 O 2.424502 3.707017 4.971688 6.223903 6.510395 40 H 2.440924 3.836609 4.875516 6.249984 6.725666 41 H 3.397774 3.911382 5.444228 6.211807 5.951848 42 H 3.843852 3.402059 4.707712 4.881449 4.168346 43 H 4.380904 3.183524 3.611195 2.873962 2.153694 44 H 4.503573 3.359674 3.913052 3.464911 2.171690 11 12 13 14 15 11 H 0.000000 12 H 1.761555 0.000000 13 H 2.540808 3.048463 0.000000 14 C 2.779049 2.864960 2.155493 0.000000 15 C 4.234761 4.294757 2.794244 1.550412 0.000000 16 C 4.704213 5.180832 2.771484 2.586117 1.542499 17 H 5.789675 6.175737 3.784713 3.518814 2.167170 18 H 4.606932 5.415830 3.053523 2.856722 2.204852 19 H 4.548479 5.033655 2.227105 2.898065 2.205198 20 C 5.021029 4.587198 3.359288 2.506780 1.537692 21 C 4.727991 4.155344 2.817459 2.928321 2.551735 22 H 5.608177 4.781077 3.831766 3.893022 3.479548 23 H 5.015948 4.749685 2.704201 3.414511 2.880888 24 H 6.039110 5.677255 4.175999 3.476642 2.184253 25 H 5.245848 4.523124 4.041136 2.766653 2.159769 26 C 4.985746 5.101579 4.124220 2.363029 1.542755 27 C 4.369878 4.894220 4.155258 2.436014 2.452725 28 C 2.826005 3.570902 2.963063 1.543442 2.435416 29 H 2.826680 4.000676 2.746784 2.187095 2.879663 30 H 2.519097 3.286355 3.557546 2.207613 3.395042 31 H 4.980145 5.755076 4.595821 3.250605 3.025972 32 H 4.813208 5.213372 5.034484 3.137993 3.340212 33 H 5.270242 5.055724 4.673551 2.683144 2.154613 34 O 6.271841 6.470483 5.096088 3.658975 2.448419 35 H 6.845313 7.029296 5.922251 4.304563 3.275867 36 H 3.134743 2.672177 3.038010 1.103502 2.131417 37 H 3.687983 2.457305 3.041475 2.684673 3.327340 38 H 5.990299 5.014988 4.441031 5.163335 5.164660 39 O 7.543953 6.617853 6.279113 7.461003 7.652198 40 H 7.783700 6.798748 6.346194 7.349296 7.375474 41 H 6.818390 6.158307 6.171176 7.685658 8.290434 42 H 4.810124 4.501142 4.834528 6.384879 7.331294 43 H 2.396013 3.055521 2.585032 4.225533 5.289695 44 H 2.561743 2.440045 3.708752 4.729560 6.025127 16 17 18 19 20 16 C 0.000000 17 H 1.093313 0.000000 18 H 1.094023 1.757415 0.000000 19 H 1.093606 1.768914 1.763729 0.000000 20 C 2.528787 2.770080 3.498469 2.794691 0.000000 21 C 3.121705 3.545172 4.100255 2.806392 1.542853 22 H 4.101408 4.353201 5.126347 3.792676 2.150644 23 H 2.868083 3.212132 3.845487 2.243411 2.182567 24 H 2.726509 2.516940 3.752823 3.046328 1.097013 25 H 3.469769 3.714296 4.328645 3.834701 1.100035 26 C 2.513508 2.794079 2.721648 3.485803 2.604398 27 C 3.073048 3.636452 2.729943 3.967660 3.846004 28 C 3.019562 3.941035 2.702515 3.542246 3.801675 29 H 2.891643 3.861933 2.290407 3.250828 4.307193 30 H 4.099415 5.031322 3.762329 4.544874 4.617419 31 H 3.126533 3.543420 2.479096 4.062347 4.489830 32 H 4.142603 4.648250 3.818415 5.036868 4.568342 33 H 3.447494 3.698144 3.780610 4.318357 2.700269 34 O 2.783366 2.504417 2.964013 3.846054 3.222212 35 H 3.712477 3.441940 3.759042 4.789208 4.018597 36 H 3.492770 4.287156 3.842141 3.865319 2.645284 37 H 4.394906 5.112390 5.094187 4.228054 2.783855 38 H 5.610344 6.002051 6.540959 4.997437 4.070169 39 O 7.900662 8.329931 8.736715 7.094606 6.686972 40 H 7.663868 7.990443 8.575732 6.920280 6.268228 41 H 8.452958 9.129412 9.044633 7.570077 7.741109 42 H 7.503342 8.387068 7.848425 6.705328 7.220676 43 H 5.305039 6.318539 5.375074 4.650544 5.723217 44 H 6.433417 7.463111 6.581993 5.919777 6.290992 21 22 23 24 25 21 C 0.000000 22 H 1.095570 0.000000 23 H 1.096989 1.750881 0.000000 24 H 2.175185 2.488888 2.481285 0.000000 25 H 2.163997 2.433335 3.073859 1.760791 0.000000 26 C 3.944194 4.726622 4.367374 2.965783 2.741951 27 C 4.909139 5.826483 5.261087 4.385011 4.001607 28 C 4.401835 5.402447 4.725884 4.606663 4.052574 29 H 4.723456 5.793668 4.805728 5.027518 4.778600 30 H 5.120041 6.064399 5.546101 5.506751 4.687642 31 H 5.545577 6.503687 5.714772 4.857922 4.814125 32 H 5.688540 6.529313 6.168963 5.125304 4.486897 33 H 4.089055 4.695809 4.742715 3.125079 2.378896 34 O 4.654074 5.339032 4.886129 3.079231 3.495755 35 H 5.501856 6.137457 5.811160 3.881457 4.097314 36 H 3.171215 3.924812 3.934775 3.669685 2.440687 37 H 2.137962 2.456235 3.051608 3.784730 2.623943 38 H 2.642446 2.030135 2.843346 4.482051 4.303186 39 O 5.193777 4.669551 5.128193 7.069519 6.944053 40 H 4.842628 4.161025 4.815350 6.542830 6.492796 41 H 6.237809 6.116562 6.126197 8.365862 8.055497 42 H 5.915773 6.197825 5.872492 8.049539 7.553045 43 H 4.828369 5.578012 4.733491 6.611037 6.205894 44 H 5.397428 5.966399 5.611263 7.293699 6.491173 26 27 28 29 30 26 C 0.000000 27 C 1.559788 0.000000 28 C 2.491949 1.558374 0.000000 29 H 3.163835 2.201693 1.096112 0.000000 30 H 3.323249 2.219596 1.093856 1.757925 0.000000 31 H 2.177219 1.094318 2.214102 2.363782 2.909091 32 H 2.206109 1.095680 2.211230 2.988931 2.386235 33 H 1.101951 2.184850 3.021602 3.911245 3.599058 34 O 1.425128 2.510877 3.695243 4.124438 4.587267 35 H 1.949389 2.733873 4.147244 4.656016 4.900843 36 H 2.548709 2.756194 2.138757 3.051663 2.414416 37 H 4.400655 4.972159 4.138636 4.708860 4.410508 38 H 6.532785 7.413697 6.659365 6.920270 7.162820 39 O 9.084052 9.818926 8.859690 8.970189 9.249879 40 H 8.767537 9.636689 8.809533 8.982841 9.267383 41 H 9.735369 10.086064 8.828812 8.775451 9.015057 42 H 8.665123 8.658345 7.225705 7.080811 7.233474 43 H 6.485482 6.182069 4.688687 4.347204 4.742741 44 H 7.091575 6.782022 5.272947 5.234255 5.032228 31 32 33 34 35 31 H 0.000000 32 H 1.760534 0.000000 33 H 3.014744 2.364623 0.000000 34 O 2.555467 3.082064 2.071544 0.000000 35 H 2.724423 2.977851 2.272628 0.968648 0.000000 36 H 3.767336 3.117524 2.386479 3.937772 4.432314 37 H 5.871735 5.461292 4.211966 5.553012 6.219710 38 H 8.104941 8.117411 6.518272 7.265831 8.088390 39 O 10.473754 10.537840 9.113317 9.840477 10.691706 40 H 10.296615 10.352544 8.755098 9.438073 10.275222 41 H 10.706805 10.779552 9.867798 10.688279 11.540643 42 H 9.246670 9.289352 8.876759 9.769567 10.568313 43 H 6.631450 6.865086 6.903044 7.585617 8.345453 44 H 7.430071 7.252746 7.259772 8.354684 9.027634 36 37 38 39 40 36 H 0.000000 37 H 2.357432 0.000000 38 H 5.208791 3.067146 0.000000 39 O 7.556353 5.299716 2.655096 0.000000 40 H 7.404491 5.159966 2.248698 0.969737 0.000000 41 H 7.879310 5.840059 4.280779 2.586934 3.531798 42 H 6.656119 5.129057 4.931145 4.502317 5.263675 43 H 4.789555 4.244622 5.271446 6.131433 6.575604 44 H 4.914456 4.121297 5.450077 6.122658 6.629868 41 42 43 44 41 H 0.000000 42 H 2.480759 0.000000 43 H 4.965061 2.879359 0.000000 44 H 4.758129 2.510842 1.751128 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 1.586556 2.453752 0.178879 2 6 0 2.470887 1.220900 0.095802 3 6 0 3.844322 1.356385 0.340511 4 6 0 4.718447 0.277019 0.295377 5 6 0 4.208719 -0.985666 -0.009999 6 6 0 2.842600 -1.141288 -0.255152 7 6 0 1.956188 -0.056340 -0.202277 8 6 0 0.468246 -0.254896 -0.515185 9 6 0 -0.394660 0.910212 0.035254 10 6 0 0.197192 2.246007 -0.433127 11 1 0 -0.455946 3.080752 -0.154617 12 1 0 0.263071 2.248129 -1.530419 13 1 0 -0.337607 0.894158 1.133991 14 6 0 -1.850766 0.688373 -0.387244 15 6 0 -2.436404 -0.651729 0.127471 16 6 0 -2.513521 -0.737983 1.665624 17 1 0 -2.988647 -1.679571 1.953722 18 1 0 -3.114343 0.067361 2.098430 19 1 0 -1.526853 -0.700248 2.135769 20 6 0 -1.584928 -1.803885 -0.431118 21 6 0 -0.090574 -1.632625 -0.087653 22 1 0 0.465376 -2.434381 -0.586031 23 1 0 0.073302 -1.774634 0.987689 24 1 0 -1.943572 -2.771483 -0.058871 25 1 0 -1.696129 -1.828654 -1.525238 26 6 0 -3.865171 -0.545633 -0.444771 27 6 0 -4.267254 0.943923 -0.215662 28 6 0 -2.933528 1.727437 -0.026433 29 1 0 -2.820805 2.061850 1.011316 30 1 0 -2.882084 2.621985 -0.653854 31 1 0 -4.908431 1.007328 0.668874 32 1 0 -4.847491 1.331283 -1.060524 33 1 0 -3.812866 -0.743037 -1.527633 34 8 0 -4.735470 -1.492764 0.168836 35 1 0 -5.585536 -1.449846 -0.293575 36 1 0 -1.845475 0.607171 -1.487742 37 1 0 0.363801 -0.205703 -1.613536 38 1 0 2.471261 -2.134396 -0.497229 39 8 0 5.087488 -2.035083 -0.055609 40 1 0 4.595189 -2.840102 -0.279164 41 1 0 5.779464 0.397788 0.487100 42 1 0 4.240931 2.341894 0.573891 43 1 0 1.467031 2.742306 1.234085 44 1 0 2.092103 3.299042 -0.304024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8035735 0.1863800 0.1592826 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 1618.9148874141 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001066 0.000224 0.000325 Ang= 0.13 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) = -850.815926238 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000787997 0.000131191 0.000741596 2 6 -0.000330417 -0.000033478 -0.000855892 3 6 -0.000145208 -0.000029141 0.001116217 4 6 0.000650331 0.000053933 -0.001089214 5 6 -0.001482747 0.000220222 -0.001233707 6 6 0.000837329 -0.000267410 0.001804048 7 6 -0.000410954 0.000043531 -0.001183417 8 6 0.000680649 -0.000457256 0.000615416 9 6 0.000144676 0.000356141 -0.001023054 10 6 -0.000055133 0.000268549 0.000641706 11 1 -0.000095726 0.000136483 -0.000434742 12 1 -0.000177401 -0.000448127 0.000000166 13 1 0.000036862 0.000575197 -0.000176363 14 6 0.000855332 0.000618064 -0.000050465 15 6 0.000395026 -0.000313767 0.000480165 16 6 -0.000235715 0.001378052 0.000375597 17 1 -0.000291744 0.000202025 0.000161890 18 1 0.000207202 0.000058957 -0.000144626 19 1 0.000113570 -0.000255633 0.000080904 20 6 0.000148623 0.000147357 -0.000401781 21 6 -0.000508655 -0.000220516 -0.000325304 22 1 -0.000216641 -0.000125025 0.000091438 23 1 0.000182386 0.000247065 -0.000076128 24 1 -0.000226919 0.000221635 -0.000186608 25 1 -0.000143652 -0.000312442 0.000037230 26 6 0.000231650 0.000842848 0.000260156 27 6 -0.000234740 -0.000515213 0.000113928 28 6 -0.000470411 -0.000386214 0.000863897 29 1 0.000266292 -0.000046932 -0.000109037 30 1 0.000019475 -0.000578683 -0.000172499 31 1 0.000261618 0.000671747 -0.000055368 32 1 -0.000254380 -0.000122164 -0.000159176 33 1 -0.000385807 -0.000190234 0.000332566 34 8 0.000554435 -0.001143529 -0.000052854 35 1 -0.000539540 0.000273142 -0.000436571 36 1 0.000298548 -0.000718470 -0.000631857 37 1 -0.000002706 -0.000257163 0.000506283 38 1 0.000196795 0.000088993 0.000012561 39 8 -0.000029491 -0.000120238 0.000620241 40 1 0.000059934 0.000070170 0.000306860 41 1 0.000080459 -0.000075553 0.000495480 42 1 0.000311172 -0.000101133 -0.000501653 43 1 0.000125229 0.000415059 0.000052138 44 1 0.000368389 -0.000302042 -0.000410168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804048 RMS 0.000490651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308251 RMS 0.000261838 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= -1.11D-03 DEPred=-1.11D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 8.4853D-01 8.8915D-01 Trust test= 1.00D+00 RLast= 2.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00276 0.00451 0.00497 0.00572 Eigenvalues --- 0.00609 0.01230 0.01331 0.01592 0.01613 Eigenvalues --- 0.01673 0.02012 0.02215 0.02320 0.02433 Eigenvalues --- 0.02734 0.02804 0.02827 0.02848 0.02863 Eigenvalues --- 0.02881 0.03081 0.03249 0.03410 0.03606 Eigenvalues --- 0.03861 0.03983 0.04315 0.04441 0.04539 Eigenvalues --- 0.04615 0.04792 0.04871 0.05015 0.05067 Eigenvalues --- 0.05174 0.05223 0.05366 0.05525 0.05532 Eigenvalues --- 0.05583 0.05643 0.05840 0.05866 0.06090 Eigenvalues --- 0.06847 0.07068 0.07143 0.07238 0.07915 Eigenvalues --- 0.07949 0.08164 0.08313 0.08518 0.09518 Eigenvalues --- 0.09934 0.11129 0.11610 0.11835 0.13372 Eigenvalues --- 0.13804 0.15418 0.15656 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16148 Eigenvalues --- 0.16263 0.18349 0.18618 0.19385 0.21089 Eigenvalues --- 0.22007 0.22271 0.22972 0.24601 0.24691 Eigenvalues --- 0.24907 0.25979 0.26627 0.26960 0.27484 Eigenvalues --- 0.27780 0.27981 0.28154 0.28283 0.28423 Eigenvalues --- 0.28662 0.28835 0.29569 0.30500 0.31750 Eigenvalues --- 0.31790 0.31887 0.31932 0.31964 0.31975 Eigenvalues --- 0.31984 0.31992 0.32002 0.32010 0.32013 Eigenvalues --- 0.32045 0.32091 0.32096 0.32152 0.32212 Eigenvalues --- 0.32336 0.32502 0.32744 0.33264 0.33440 Eigenvalues --- 0.33690 0.44680 0.47305 0.50136 0.53032 Eigenvalues --- 0.53149 0.54402 0.54925 0.56737 0.58360 Eigenvalues --- 0.59587 RFO step: Lambda=-2.07658307D-04 EMin= 2.31210174D-03 Quartic linear search produced a step of -0.05169. Iteration 1 RMS(Cart)= 0.01435196 RMS(Int)= 0.00013370 Iteration 2 RMS(Cart)= 0.00019447 RMS(Int)= 0.00002167 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87143 -0.00036 0.00029 -0.00185 -0.00156 2.86987 R2 2.89569 -0.00039 0.00014 -0.00159 -0.00146 2.89423 R3 2.07956 0.00040 0.00031 0.00037 0.00068 2.08025 R4 2.07293 0.00059 0.00040 0.00070 0.00110 2.07402 R5 2.64869 0.00037 -0.00051 0.00225 0.00174 2.65043 R6 2.66251 0.00021 -0.00070 0.00248 0.00179 2.66430 R7 2.62608 -0.00036 -0.00037 0.00063 0.00026 2.62634 R8 2.05537 0.00054 0.00037 0.00058 0.00095 2.05632 R9 2.63713 0.00065 -0.00053 0.00267 0.00215 2.63928 R10 2.05024 0.00031 0.00059 -0.00058 0.00001 2.05026 R11 2.63927 -0.00099 -0.00025 -0.00062 -0.00087 2.63839 R12 2.58802 0.00092 0.00008 0.00157 0.00165 2.58967 R13 2.64942 0.00128 -0.00067 0.00418 0.00351 2.65293 R14 2.05516 -0.00016 0.00058 -0.00179 -0.00122 2.05395 R15 2.89770 -0.00016 0.00004 -0.00033 -0.00029 2.89741 R16 2.93064 0.00086 0.00007 0.00368 0.00374 2.93438 R17 2.92340 0.00042 -0.00009 0.00243 0.00238 2.92578 R18 2.08702 0.00022 0.00029 -0.00009 0.00021 2.08722 R19 2.89937 -0.00063 0.00013 -0.00267 -0.00255 2.89682 R20 2.07933 0.00056 0.00023 0.00104 0.00127 2.08060 R21 2.89564 -0.00060 0.00013 -0.00340 -0.00328 2.89236 R22 2.07092 0.00046 0.00037 0.00036 0.00073 2.07165 R23 2.07732 0.00047 0.00029 0.00061 0.00090 2.07822 R24 2.92985 0.00059 0.00010 0.00220 0.00223 2.93208 R25 2.91668 -0.00066 -0.00023 -0.00112 -0.00138 2.91530 R26 2.08532 0.00053 0.00028 0.00086 0.00113 2.08645 R27 2.91490 0.00131 -0.00026 0.00495 0.00469 2.91959 R28 2.90582 -0.00054 0.00003 -0.00229 -0.00226 2.90356 R29 2.91538 0.00031 -0.00003 0.00049 0.00047 2.91586 R30 2.06606 0.00039 0.00039 0.00012 0.00051 2.06658 R31 2.06740 0.00017 0.00034 -0.00042 -0.00007 2.06733 R32 2.06662 0.00007 0.00030 -0.00060 -0.00030 2.06632 R33 2.91557 -0.00002 0.00001 0.00108 0.00110 2.91667 R34 2.07305 0.00017 0.00038 -0.00047 -0.00009 2.07296 R35 2.07876 0.00035 0.00029 0.00025 0.00054 2.07931 R36 2.07033 0.00016 0.00045 -0.00067 -0.00022 2.07010 R37 2.07301 0.00027 0.00034 -0.00008 0.00026 2.07327 R38 2.94757 -0.00003 -0.00025 -0.00015 -0.00037 2.94720 R39 2.08239 0.00037 0.00040 0.00008 0.00048 2.08287 R40 2.69310 -0.00065 -0.00019 -0.00080 -0.00099 2.69211 R41 2.94490 0.00009 -0.00025 0.00076 0.00052 2.94542 R42 2.06796 0.00055 0.00036 0.00066 0.00102 2.06898 R43 2.07053 0.00028 0.00045 -0.00033 0.00012 2.07066 R44 2.07135 0.00012 0.00039 -0.00067 -0.00028 2.07107 R45 2.06709 0.00052 0.00045 0.00038 0.00082 2.06791 R46 1.83048 0.00057 -0.00048 0.00218 0.00170 1.83218 R47 1.83254 0.00006 -0.00001 0.00012 0.00011 1.83265 A1 1.97779 0.00009 0.00006 -0.00037 -0.00032 1.97747 A2 1.90539 -0.00015 -0.00071 0.00021 -0.00049 1.90490 A3 1.91021 0.00011 0.00035 0.00097 0.00133 1.91154 A4 1.89657 0.00011 0.00006 0.00063 0.00070 1.89727 A5 1.92465 -0.00017 -0.00037 0.00010 -0.00027 1.92438 A6 1.84432 0.00000 0.00063 -0.00164 -0.00101 1.84331 A7 2.07409 -0.00022 -0.00005 -0.00054 -0.00059 2.07350 A8 2.13468 0.00026 -0.00001 0.00054 0.00053 2.13521 A9 2.07433 -0.00004 0.00006 -0.00003 0.00004 2.07437 A10 2.13604 0.00009 -0.00022 0.00080 0.00058 2.13662 A11 2.07414 -0.00031 0.00034 -0.00252 -0.00217 2.07197 A12 2.07301 0.00022 -0.00012 0.00171 0.00159 2.07460 A13 2.07160 -0.00006 0.00056 -0.00185 -0.00130 2.07031 A14 2.12111 0.00043 -0.00057 0.00401 0.00344 2.12455 A15 2.09047 -0.00038 0.00001 -0.00216 -0.00215 2.08832 A16 2.09037 0.00029 -0.00086 0.00304 0.00218 2.09255 A17 2.05584 -0.00038 0.00098 -0.00379 -0.00281 2.05303 A18 2.13697 0.00009 -0.00012 0.00075 0.00064 2.13761 A19 2.12419 -0.00012 0.00063 -0.00188 -0.00125 2.12294 A20 2.06554 -0.00006 -0.00061 0.00097 0.00036 2.06591 A21 2.09344 0.00018 -0.00002 0.00092 0.00089 2.09433 A22 2.06978 -0.00017 -0.00018 -0.00005 -0.00023 2.06954 A23 2.11185 -0.00028 0.00004 -0.00125 -0.00121 2.11063 A24 2.10087 0.00045 0.00015 0.00116 0.00131 2.10218 A25 1.95003 -0.00015 -0.00006 -0.00023 -0.00029 1.94974 A26 1.99264 0.00056 0.00034 0.00285 0.00320 1.99584 A27 1.86392 -0.00020 -0.00105 -0.00061 -0.00166 1.86226 A28 1.94980 -0.00040 -0.00011 -0.00106 -0.00119 1.94861 A29 1.84097 0.00028 0.00103 0.00081 0.00184 1.84281 A30 1.85496 -0.00010 -0.00014 -0.00200 -0.00213 1.85283 A31 1.90826 0.00014 -0.00031 0.00128 0.00098 1.90925 A32 1.89084 0.00000 0.00086 0.00132 0.00216 1.89300 A33 1.89876 0.00008 0.00013 -0.00318 -0.00307 1.89569 A34 1.87291 0.00013 -0.00024 0.00158 0.00133 1.87424 A35 1.99154 -0.00041 -0.00027 -0.00112 -0.00138 1.99016 A36 1.89915 0.00009 -0.00010 0.00032 0.00023 1.89939 A37 1.92396 -0.00006 -0.00041 -0.00090 -0.00132 1.92265 A38 1.91305 0.00015 -0.00033 0.00144 0.00111 1.91417 A39 1.92205 0.00000 0.00020 0.00101 0.00121 1.92326 A40 1.93444 -0.00014 0.00025 -0.00170 -0.00144 1.93300 A41 1.90660 0.00007 0.00005 0.00054 0.00059 1.90719 A42 1.86286 -0.00002 0.00026 -0.00036 -0.00010 1.86277 A43 1.97419 -0.00011 -0.00034 -0.00256 -0.00291 1.97129 A44 2.09985 0.00012 -0.00041 0.00265 0.00232 2.10217 A45 1.85571 0.00009 -0.00013 -0.00160 -0.00175 1.85396 A46 1.81244 0.00008 0.00008 0.00715 0.00714 1.81958 A47 1.84345 0.00023 0.00152 0.00084 0.00238 1.84583 A48 1.86088 -0.00042 -0.00045 -0.00703 -0.00747 1.85341 A49 1.98042 0.00015 0.00083 0.00303 0.00386 1.98429 A50 1.89429 0.00017 -0.00078 -0.00203 -0.00281 1.89147 A51 1.73882 -0.00015 0.00017 0.00143 0.00156 1.74038 A52 1.92626 -0.00022 -0.00006 -0.00235 -0.00240 1.92386 A53 1.90437 0.00024 -0.00018 0.00233 0.00215 1.90652 A54 2.01486 -0.00016 0.00008 -0.00192 -0.00182 2.01303 A55 1.90991 0.00011 0.00037 0.00027 0.00064 1.91055 A56 1.96145 0.00013 0.00030 0.00020 0.00050 1.96195 A57 1.96238 -0.00046 0.00043 -0.00440 -0.00397 1.95841 A58 1.86614 0.00001 -0.00003 0.00141 0.00138 1.86752 A59 1.88443 0.00015 -0.00078 0.00247 0.00169 1.88611 A60 1.87550 0.00008 -0.00037 0.00043 0.00007 1.87557 A61 1.95227 -0.00008 0.00012 -0.00068 -0.00057 1.95170 A62 1.93541 -0.00030 -0.00024 -0.00206 -0.00229 1.93312 A63 1.89886 0.00017 0.00017 0.00032 0.00050 1.89936 A64 1.91667 0.00029 0.00012 0.00106 0.00121 1.91788 A65 1.89846 -0.00007 -0.00009 0.00095 0.00084 1.89930 A66 1.85938 0.00000 -0.00009 0.00050 0.00041 1.85979 A67 1.96840 0.00021 0.00015 0.00227 0.00240 1.97080 A68 1.92061 0.00000 0.00051 -0.00050 0.00002 1.92063 A69 1.90947 -0.00011 -0.00011 -0.00172 -0.00182 1.90765 A70 1.88494 -0.00009 -0.00079 0.00031 -0.00048 1.88446 A71 1.92682 -0.00011 0.00016 -0.00096 -0.00080 1.92602 A72 1.84978 0.00010 0.00007 0.00052 0.00059 1.85038 A73 1.82340 0.00001 0.00004 0.00085 0.00081 1.82421 A74 1.88412 0.00009 0.00087 -0.00136 -0.00048 1.88364 A75 1.93923 0.00019 0.00055 0.00125 0.00183 1.94106 A76 1.90461 -0.00002 0.00032 0.00049 0.00081 1.90542 A77 1.99764 -0.00004 -0.00077 0.00037 -0.00035 1.99730 A78 1.91032 -0.00020 -0.00088 -0.00159 -0.00248 1.90784 A79 1.85183 -0.00003 0.00029 0.00006 0.00024 1.85207 A80 1.90191 0.00009 0.00102 -0.00239 -0.00133 1.90058 A81 1.93999 -0.00007 -0.00040 0.00050 0.00013 1.94012 A82 1.95430 -0.00011 -0.00069 -0.00169 -0.00236 1.95194 A83 1.94885 0.00003 -0.00023 0.00215 0.00196 1.95081 A84 1.86764 0.00008 0.00003 0.00122 0.00123 1.86887 A85 1.80651 0.00021 -0.00009 0.00421 0.00396 1.81047 A86 1.93325 -0.00007 -0.00045 -0.00013 -0.00054 1.93271 A87 1.96434 -0.00014 0.00005 -0.00180 -0.00169 1.96266 A88 1.93517 -0.00004 0.00027 -0.00032 -0.00003 1.93515 A89 1.96251 -0.00001 -0.00006 -0.00079 -0.00078 1.96172 A90 1.86367 0.00005 0.00025 -0.00110 -0.00088 1.86280 A91 1.87647 0.00064 0.00052 0.00268 0.00320 1.87967 A92 1.89446 0.00056 -0.00008 0.00355 0.00347 1.89792 D1 2.89634 -0.00006 0.00054 -0.00881 -0.00827 2.88807 D2 -0.25929 -0.00012 0.00098 -0.01094 -0.00996 -0.26925 D3 -1.27055 0.00003 0.00015 -0.00810 -0.00795 -1.27850 D4 1.85700 -0.00003 0.00060 -0.01023 -0.00964 1.84736 D5 0.74035 0.00002 0.00071 -0.00940 -0.00869 0.73166 D6 -2.41528 -0.00005 0.00116 -0.01153 -0.01038 -2.42567 D7 0.79708 0.00007 0.00000 0.00652 0.00651 0.80359 D8 2.93090 -0.00004 -0.00017 0.00476 0.00459 2.93549 D9 -1.30788 0.00002 0.00007 0.00578 0.00585 -1.30204 D10 -1.32416 0.00012 0.00082 0.00604 0.00686 -1.31731 D11 0.80966 0.00001 0.00065 0.00428 0.00493 0.81459 D12 2.85406 0.00008 0.00089 0.00530 0.00619 2.86025 D13 2.94513 0.00015 0.00022 0.00760 0.00781 2.95295 D14 -1.20423 0.00004 0.00006 0.00583 0.00589 -1.19834 D15 0.84017 0.00011 0.00030 0.00685 0.00715 0.84732 D16 3.13199 -0.00013 0.00076 -0.00397 -0.00322 3.12876 D17 -0.01000 -0.00013 0.00067 -0.00466 -0.00399 -0.01399 D18 0.00394 -0.00007 0.00033 -0.00192 -0.00160 0.00235 D19 -3.13805 -0.00007 0.00024 -0.00261 -0.00237 -3.14041 D20 -3.13826 0.00018 -0.00103 0.00471 0.00369 -3.13457 D21 0.04300 0.00019 -0.00133 0.00883 0.00750 0.05050 D22 -0.01071 0.00011 -0.00058 0.00257 0.00199 -0.00872 D23 -3.11263 0.00012 -0.00088 0.00669 0.00580 -3.10683 D24 0.00446 -0.00002 0.00001 -0.00035 -0.00035 0.00411 D25 3.14149 -0.00002 -0.00010 -0.00082 -0.00092 3.14057 D26 -3.13674 -0.00002 0.00009 0.00033 0.00043 -3.13631 D27 0.00029 -0.00002 -0.00001 -0.00014 -0.00014 0.00015 D28 -0.00586 0.00007 -0.00007 0.00190 0.00184 -0.00402 D29 3.13638 0.00002 -0.00022 0.00030 0.00008 3.13646 D30 3.14021 0.00007 0.00004 0.00235 0.00238 -3.14059 D31 -0.00073 0.00001 -0.00012 0.00075 0.00062 -0.00011 D32 -0.00111 -0.00003 -0.00021 -0.00120 -0.00142 -0.00252 D33 3.13488 -0.00003 -0.00026 -0.00019 -0.00045 3.13443 D34 3.13980 0.00003 -0.00005 0.00047 0.00043 3.14023 D35 -0.00740 0.00003 -0.00010 0.00149 0.00139 -0.00600 D36 -3.13935 -0.00003 0.00040 -0.00249 -0.00209 -3.14144 D37 0.00291 -0.00009 0.00024 -0.00414 -0.00390 -0.00099 D38 0.00949 -0.00006 0.00054 -0.00107 -0.00054 0.00895 D39 3.11167 -0.00009 0.00084 -0.00522 -0.00438 3.10728 D40 -3.12641 -0.00007 0.00059 -0.00211 -0.00151 -3.12793 D41 -0.02423 -0.00009 0.00089 -0.00625 -0.00536 -0.02959 D42 -0.36589 0.00000 0.00048 -0.00117 -0.00068 -0.36657 D43 -2.59961 0.00022 0.00039 -0.00193 -0.00151 -2.60112 D44 1.63879 0.00015 0.00106 -0.00067 0.00040 1.63919 D45 2.81608 0.00003 0.00018 0.00305 0.00323 2.81931 D46 0.58236 0.00024 0.00009 0.00229 0.00240 0.58476 D47 -1.46242 0.00017 0.00076 0.00355 0.00431 -1.45811 D48 0.89641 0.00005 0.00056 -0.00221 -0.00165 0.89476 D49 -1.13946 -0.00018 0.00054 -0.00553 -0.00500 -1.14446 D50 3.08179 -0.00032 0.00009 -0.00488 -0.00478 3.07701 D51 -3.13037 0.00035 0.00088 0.00060 0.00148 -3.12889 D52 1.11695 0.00012 0.00087 -0.00273 -0.00187 1.11508 D53 -0.94499 -0.00002 0.00042 -0.00208 -0.00165 -0.94664 D54 -1.12234 0.00020 0.00125 -0.00183 -0.00059 -1.12293 D55 3.12497 -0.00003 0.00123 -0.00516 -0.00394 3.12104 D56 1.06303 -0.00017 0.00079 -0.00451 -0.00372 1.05932 D57 -3.13061 -0.00017 -0.00077 -0.00388 -0.00465 -3.13526 D58 -1.02468 -0.00015 -0.00131 -0.00231 -0.00363 -1.02831 D59 1.00093 -0.00010 -0.00099 -0.00296 -0.00396 0.99697 D60 0.91874 -0.00009 -0.00088 -0.00506 -0.00594 0.91280 D61 3.02467 -0.00006 -0.00142 -0.00349 -0.00492 3.01975 D62 -1.23291 -0.00001 -0.00110 -0.00414 -0.00524 -1.23815 D63 -1.08068 -0.00017 -0.00196 -0.00435 -0.00631 -1.08698 D64 1.02526 -0.00014 -0.00251 -0.00278 -0.00528 1.01997 D65 3.05087 -0.00009 -0.00219 -0.00343 -0.00561 3.04525 D66 -1.13292 0.00001 -0.00065 -0.00024 -0.00089 -1.13381 D67 3.02910 -0.00005 -0.00013 -0.00032 -0.00045 3.02865 D68 0.98129 0.00001 -0.00063 0.00079 0.00016 0.98144 D69 0.91427 0.00015 0.00007 0.00288 0.00295 0.91722 D70 -1.20689 0.00009 0.00059 0.00280 0.00339 -1.20350 D71 3.02848 0.00015 0.00009 0.00391 0.00399 3.03248 D72 3.01969 0.00009 -0.00040 0.00370 0.00332 3.02300 D73 0.89852 0.00003 0.00013 0.00362 0.00375 0.90228 D74 -1.14929 0.00009 -0.00038 0.00473 0.00436 -1.14493 D75 1.03060 0.00010 0.00084 0.01077 0.01160 1.04221 D76 -3.09833 0.00023 0.00027 0.02111 0.02130 -3.07702 D77 -0.98479 -0.00017 -0.00073 0.01208 0.01133 -0.97346 D78 -3.11680 0.00006 0.00035 0.00929 0.00965 -3.10715 D79 -0.96254 0.00018 -0.00023 0.01963 0.01935 -0.94319 D80 1.15100 -0.00022 -0.00123 0.01061 0.00937 1.16037 D81 -1.02608 0.00001 -0.00021 0.01081 0.01062 -1.01547 D82 1.12817 0.00014 -0.00079 0.02115 0.02032 1.14849 D83 -3.04147 -0.00027 -0.00178 0.01212 0.01034 -3.03114 D84 1.10927 -0.00025 -0.00132 -0.01414 -0.01545 1.09382 D85 -1.03880 -0.00019 -0.00123 -0.01170 -0.01292 -1.05172 D86 3.13089 0.00000 -0.00109 -0.00942 -0.01051 3.12038 D87 -1.19624 -0.00040 -0.00060 -0.02146 -0.02209 -1.21833 D88 2.93888 -0.00034 -0.00052 -0.01902 -0.01957 2.91931 D89 0.82538 -0.00015 -0.00038 -0.01674 -0.01715 0.80822 D90 3.13196 -0.00006 -0.00072 -0.01688 -0.01761 3.11435 D91 0.98389 0.00000 -0.00063 -0.01444 -0.01508 0.96881 D92 -1.12961 0.00019 -0.00050 -0.01216 -0.01267 -1.14228 D93 -2.84064 0.00008 0.00058 0.02202 0.02263 -2.81801 D94 -0.76572 0.00012 0.00063 0.02396 0.02459 -0.74113 D95 1.31921 0.00004 0.00068 0.02126 0.02197 1.34118 D96 -0.61074 0.00011 -0.00013 0.02715 0.02707 -0.58368 D97 1.46418 0.00014 -0.00008 0.02909 0.02902 1.49320 D98 -2.73407 0.00006 -0.00003 0.02639 0.02641 -2.70767 D99 1.33155 0.00024 0.00142 0.02838 0.02979 1.36135 D100 -2.87671 0.00027 0.00147 0.03032 0.03175 -2.84496 D101 -0.79178 0.00020 0.00152 0.02763 0.02913 -0.76265 D102 3.08309 -0.00001 0.00334 -0.01877 -0.01544 3.06765 D103 1.01272 -0.00018 0.00294 -0.02083 -0.01790 0.99482 D104 -1.10618 -0.00005 0.00288 -0.01831 -0.01544 -1.12162 D105 -1.06970 0.00015 0.00287 -0.02101 -0.01815 -1.08785 D106 -3.14008 -0.00002 0.00247 -0.02307 -0.02061 3.12250 D107 1.02421 0.00011 0.00241 -0.02055 -0.01815 1.00606 D108 1.16174 -0.00004 0.00279 -0.02347 -0.02066 1.14108 D109 -0.90863 -0.00022 0.00239 -0.02554 -0.02312 -0.93175 D110 -3.02753 -0.00008 0.00233 -0.02302 -0.02067 -3.04819 D111 0.95784 0.00001 0.00097 0.00192 0.00287 0.96071 D112 3.10393 0.00012 0.00104 0.00132 0.00237 3.10629 D113 -1.13981 0.00004 0.00089 0.00094 0.00184 -1.13796 D114 -1.22254 -0.00014 0.00049 0.00107 0.00154 -1.22101 D115 0.92354 -0.00004 0.00057 0.00047 0.00103 0.92457 D116 2.96299 -0.00011 0.00042 0.00009 0.00051 2.96350 D117 2.89137 -0.00015 0.00073 0.00135 0.00203 2.89340 D118 -1.24573 -0.00005 0.00080 0.00075 0.00152 -1.24420 D119 0.79373 -0.00012 0.00065 0.00037 0.00100 0.79473 D120 -0.71458 0.00014 0.00084 -0.00052 0.00035 -0.71423 D121 1.31107 0.00016 0.00162 -0.00016 0.00146 1.31253 D122 -2.87732 0.00008 0.00143 -0.00223 -0.00079 -2.87812 D123 1.36407 0.00033 0.00179 0.00450 0.00632 1.37039 D124 -2.89346 0.00034 0.00257 0.00487 0.00743 -2.88604 D125 -0.79868 0.00026 0.00239 0.00280 0.00518 -0.79350 D126 -2.73847 0.00010 0.00162 0.00183 0.00350 -2.73497 D127 -0.71281 0.00012 0.00240 0.00219 0.00460 -0.70821 D128 1.38197 0.00004 0.00221 0.00012 0.00235 1.38433 D129 -0.93080 -0.00011 -0.00014 0.00461 0.00448 -0.92632 D130 -3.05700 -0.00018 -0.00034 0.00357 0.00324 -3.05376 D131 1.21118 -0.00019 -0.00006 0.00328 0.00323 1.21441 D132 -3.08748 0.00012 -0.00001 0.00696 0.00695 -3.08053 D133 1.06950 0.00005 -0.00021 0.00592 0.00571 1.07521 D134 -0.94550 0.00004 0.00007 0.00563 0.00570 -0.93981 D135 1.16708 0.00000 0.00009 0.00522 0.00530 1.17238 D136 -0.95912 -0.00007 -0.00011 0.00418 0.00406 -0.95506 D137 -2.97413 -0.00008 0.00017 0.00389 0.00405 -2.97007 D138 0.35463 0.00009 -0.00089 0.01830 0.01739 0.37201 D139 -1.75258 0.00019 -0.00079 0.02156 0.02076 -1.73182 D140 2.47654 0.00007 -0.00122 0.02124 0.02000 2.49654 D141 -1.65671 -0.00001 -0.00206 0.01922 0.01716 -1.63955 D142 2.51926 0.00009 -0.00196 0.02248 0.02054 2.53980 D143 0.46520 -0.00003 -0.00239 0.02216 0.01978 0.48498 D144 2.47933 0.00030 -0.00062 0.02066 0.02003 2.49936 D145 0.37212 0.00040 -0.00053 0.02392 0.02340 0.39552 D146 -1.68194 0.00028 -0.00095 0.02360 0.02264 -1.65930 D147 -3.03368 -0.00018 0.00041 -0.01132 -0.01093 -3.04461 D148 1.18954 -0.00030 0.00049 -0.01357 -0.01307 1.17647 D149 -0.95452 -0.00008 0.00126 -0.01325 -0.01198 -0.96650 D150 0.15606 -0.00007 0.00064 -0.02765 -0.02703 0.12903 D151 -1.91754 -0.00008 0.00108 -0.02973 -0.02864 -1.94618 D152 2.28063 -0.00011 0.00061 -0.02758 -0.02698 2.25364 D153 2.22905 -0.00004 0.00166 -0.03143 -0.02979 2.19926 D154 0.15545 -0.00005 0.00211 -0.03351 -0.03140 0.12406 D155 -1.92957 -0.00008 0.00164 -0.03136 -0.02974 -1.95931 D156 -1.96017 0.00001 0.00107 -0.02954 -0.02848 -1.98866 D157 2.24941 0.00000 0.00151 -0.03163 -0.03009 2.21932 D158 0.16439 -0.00003 0.00105 -0.02947 -0.02843 0.13596 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.109423 0.001800 NO RMS Displacement 0.014361 0.001200 NO Predicted change in Energy=-1.104635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035356 0.016682 -0.026858 2 6 0 0.036289 -0.013206 1.491520 3 6 0 1.265479 -0.051654 2.165875 4 6 0 1.354336 -0.065701 3.552761 5 6 0 0.173927 -0.045562 4.298987 6 6 0 -1.060456 -0.007198 3.647728 7 6 0 -1.153679 0.015053 2.247135 8 6 0 -2.524098 0.011781 1.559545 9 6 0 -2.428953 0.494272 0.086672 10 6 0 -1.333639 -0.296198 -0.638117 11 1 0 -1.324014 -0.055539 -1.707602 12 1 0 -1.548509 -1.371740 -0.557592 13 1 0 -2.126248 1.552847 0.085437 14 6 0 -3.812639 0.375469 -0.556713 15 6 0 -4.891413 1.223339 0.167713 16 6 0 -4.612526 2.742579 0.134511 17 1 0 -5.448061 3.276649 0.595571 18 1 0 -4.511505 3.125900 -0.885126 19 1 0 -3.700454 3.007300 0.676432 20 6 0 -4.996926 0.734169 1.620436 21 6 0 -3.630382 0.765757 2.337204 22 1 0 -3.759479 0.322634 3.330678 23 1 0 -3.312363 1.801978 2.506889 24 1 0 -5.725878 1.332897 2.180333 25 1 0 -5.374014 -0.299519 1.620504 26 6 0 -6.110847 0.910734 -0.724545 27 6 0 -5.547396 0.933096 -2.178627 28 6 0 -4.010884 0.704672 -2.050795 29 1 0 -3.457307 1.609783 -2.325493 30 1 0 -3.652263 -0.094983 -2.706094 31 1 0 -5.778682 1.901696 -2.633638 32 1 0 -6.022348 0.164632 -2.798741 33 1 0 -6.453994 -0.108925 -0.484950 34 8 0 -7.171510 1.832218 -0.489274 35 1 0 -7.937290 1.538419 -1.006274 36 1 0 -4.122723 -0.676525 -0.429444 37 1 0 -2.849845 -1.042248 1.506075 38 1 0 -1.963448 0.000941 4.252620 39 8 0 0.285006 -0.066156 5.664718 40 1 0 -0.604789 -0.048804 6.050033 41 1 0 2.311386 -0.096451 4.062885 42 1 0 2.182529 -0.072286 1.580488 43 1 0 0.355127 1.013092 -0.368491 44 1 0 0.790499 -0.682675 -0.407935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518672 0.000000 3 C 2.515144 1.402548 0.000000 4 C 3.815779 2.447186 1.389801 0.000000 5 C 4.328511 2.811025 2.396182 1.396647 0.000000 6 C 3.834574 2.419116 2.758231 2.417367 1.396178 7 C 2.566097 1.409886 2.421442 2.828661 2.444649 8 C 3.011229 2.561413 3.838301 4.361327 3.845410 9 C 2.512728 2.882456 4.274336 5.161456 4.980964 10 C 1.531560 2.547968 3.831134 4.984155 5.168226 11 H 2.162869 3.476578 4.659325 5.902972 6.190560 12 H 2.172100 2.925074 4.132606 5.198774 5.320892 13 H 2.654232 3.017641 4.290275 5.172669 5.059616 14 C 3.900837 4.377279 5.777733 6.616649 6.296650 15 C 5.076113 5.250120 6.597391 7.220080 6.658469 16 C 5.390673 5.572011 6.817999 7.427941 6.930132 17 H 6.409576 6.457861 7.656048 8.135655 7.507272 18 H 5.574747 6.015386 7.264916 8.018058 7.673752 19 H 4.836806 4.873508 6.019645 6.577804 6.119943 20 C 5.343428 5.090034 6.335040 6.686718 5.875401 21 C 4.425781 3.842714 4.966585 5.197722 4.356558 22 H 5.076162 4.231212 5.171756 5.133345 4.067540 23 H 4.562278 3.941997 4.950644 5.134214 4.333502 24 H 6.308401 5.957267 7.127149 7.346364 6.418453 25 H 5.663485 5.419409 6.666463 7.004212 6.165908 26 C 6.249952 6.599386 7.980658 8.658968 8.102392 27 C 6.052853 6.748556 8.140005 9.026644 8.697746 28 C 4.576211 5.426137 6.796495 7.796083 7.641677 29 H 4.474415 5.422997 6.725880 7.779012 7.733677 30 H 4.559529 5.588566 6.922582 8.014996 7.982063 31 H 6.644668 7.382254 8.744776 9.644799 9.342733 32 H 6.663407 7.425971 8.820806 9.737048 9.424211 33 H 6.506711 6.785232 8.162133 8.790620 8.174314 34 O 7.446402 7.699448 9.043316 9.624458 8.967104 35 H 8.175453 8.498499 9.863155 10.473411 9.820725 36 H 4.234646 4.628982 6.013224 6.799208 6.420076 37 H 3.434472 3.064132 4.283982 4.776788 4.235202 38 H 4.723282 3.409226 3.844898 3.391450 2.138384 39 O 5.697651 4.180939 3.633654 2.367241 1.370396 40 H 6.110866 4.603509 4.310985 3.174086 1.916396 41 H 4.681785 3.434372 2.166697 1.084950 2.151061 42 H 2.683623 2.148896 1.088157 2.139114 3.380152 43 H 1.100819 2.148159 2.895762 4.187891 4.789461 44 H 1.097525 2.150569 2.692265 4.047923 4.789696 6 7 8 9 10 6 C 0.000000 7 C 1.403868 0.000000 8 C 2.550121 1.533245 0.000000 9 C 3.847776 2.554129 1.552805 0.000000 10 C 4.304255 2.907566 2.518285 1.532930 0.000000 11 H 5.362029 3.959033 3.481232 2.177751 1.096270 12 H 4.448020 3.153662 2.710751 2.161540 1.099747 13 H 4.032315 2.825533 2.169369 1.101006 2.137926 14 C 5.039670 3.880919 2.504227 1.530570 2.569669 15 C 5.319864 4.444615 3.001541 2.569400 3.951722 16 C 5.702733 4.885304 3.721493 3.134511 4.536763 17 H 6.272989 5.639804 4.487557 4.137102 5.587100 18 H 6.501754 5.546479 4.429892 3.493835 4.676602 19 H 4.988526 4.231632 3.337190 2.877471 4.271176 20 C 4.489469 3.959851 2.576903 3.000744 4.425199 21 C 2.986545 2.589541 1.548257 2.565547 3.905805 22 H 2.737524 2.838814 2.181676 3.510460 4.692439 23 H 3.105756 2.814336 2.173392 2.889284 4.267171 24 H 5.071022 4.758799 3.518823 3.994549 5.467117 25 H 4.775131 4.278182 2.867515 3.414107 4.628823 26 C 6.742834 5.848644 4.346257 3.793132 4.928069 27 C 7.413716 6.303564 4.895209 3.879282 4.651890 28 C 6.456389 5.206861 3.965499 2.667497 3.188267 29 H 6.636181 5.362723 4.303256 2.849635 3.315112 30 H 6.862669 5.548830 4.413596 3.105358 3.113364 31 H 8.084621 6.983697 5.634437 4.538900 5.345208 32 H 8.136760 7.013357 5.590686 4.620255 5.183112 33 H 6.795559 5.964310 4.431547 4.109933 5.126067 34 O 7.605473 6.855969 5.395376 4.961215 6.215548 35 H 8.446273 7.676112 6.181966 5.711966 6.863641 36 H 5.142840 4.056793 2.642998 2.122733 2.822619 37 H 2.976561 2.131673 1.104511 2.133717 2.730023 38 H 1.086902 2.162843 2.750836 4.220805 4.940066 39 O 2.425282 3.708946 4.974896 6.228504 6.511425 40 H 2.445492 3.842836 4.883841 6.259727 6.732293 41 H 3.398476 3.913574 5.446130 6.215307 5.951934 42 H 3.846384 3.403283 4.707425 4.880394 4.163626 43 H 4.378913 3.180264 3.606922 2.868354 2.153804 44 H 4.508958 3.363934 3.916606 3.463339 2.171247 11 12 13 14 15 11 H 0.000000 12 H 1.762187 0.000000 13 H 2.538794 3.049668 0.000000 14 C 2.775529 2.859899 2.154643 0.000000 15 C 4.228318 4.293659 2.785943 1.551590 0.000000 16 C 4.694374 5.176371 2.756709 2.592454 1.544982 17 H 5.780644 6.176068 3.777059 3.524090 2.170023 18 H 4.578004 5.395868 3.017605 2.856771 2.207383 19 H 4.551051 5.032859 2.223248 2.908567 2.204471 20 C 5.018940 4.590233 3.356672 2.504233 1.536498 21 C 4.728035 4.157275 2.819997 2.925799 2.550740 22 H 5.608811 4.783088 3.835682 3.888114 3.478058 23 H 5.016556 4.751285 2.707834 3.416265 2.880966 24 H 6.034914 5.679938 4.170647 3.473985 2.181507 25 H 5.247695 4.530810 4.041741 2.762929 2.159306 26 C 4.981350 5.104163 4.116480 2.365679 1.543005 27 C 4.363051 4.891944 4.149015 2.439454 2.453541 28 C 2.813356 3.550272 2.972330 1.542711 2.442565 29 H 2.775973 3.957078 2.754550 2.185949 2.902081 30 H 2.533631 3.266795 3.582836 2.206101 3.395915 31 H 4.953017 5.737570 4.566765 3.241653 3.015789 32 H 4.828396 5.234350 5.042342 3.154989 3.346599 33 H 5.273938 5.065941 4.670783 2.686363 2.154659 34 O 6.264276 6.472105 5.085568 3.661787 2.449736 35 H 6.838712 7.034690 5.912720 4.308980 3.279465 36 H 3.138802 2.669517 3.036628 1.104102 2.134705 37 H 3.691811 2.461862 3.045705 2.681789 3.330480 38 H 5.994690 5.019419 4.449756 5.166184 5.172398 39 O 7.545870 6.616908 6.289968 7.462703 7.659973 40 H 7.790907 6.804519 6.360544 7.356589 7.388855 41 H 6.820288 6.154182 6.183274 7.685511 8.294246 42 H 4.807043 4.492284 4.841673 6.380451 7.329068 43 H 2.398897 3.057289 2.579653 4.220458 5.278059 44 H 2.560000 2.442983 3.707882 4.725535 6.020663 16 17 18 19 20 16 C 0.000000 17 H 1.093585 0.000000 18 H 1.093983 1.758501 0.000000 19 H 1.093449 1.770090 1.763613 0.000000 20 C 2.527736 2.778143 3.497693 2.781925 0.000000 21 C 3.118379 3.555534 4.090241 2.790626 1.543436 22 H 4.098695 4.365584 5.118285 3.775703 2.150712 23 H 2.864146 3.223197 3.833598 2.225756 2.182605 24 H 2.722526 2.523257 3.753212 3.027819 1.096964 25 H 3.470216 3.720881 4.330774 3.824543 1.100321 26 C 2.517657 2.789184 2.736904 3.488311 2.602101 27 C 3.082015 3.632944 2.748564 3.983073 3.843887 28 C 3.048048 3.960278 2.733451 3.582768 3.801459 29 H 2.944380 3.908217 2.341923 3.320199 4.325215 30 H 4.128304 5.049137 3.798462 4.589985 4.605918 31 H 3.119239 3.525280 2.482279 4.061767 4.480113 32 H 4.151791 4.640669 3.835841 5.054579 4.572197 33 H 3.450479 3.693445 3.794403 4.317597 2.695645 34 O 2.786802 2.496707 2.984282 3.845506 3.222639 35 H 3.715569 3.432727 3.777668 4.789560 4.023950 36 H 3.499746 4.293572 3.849316 3.869345 2.637479 37 H 4.394672 5.121779 5.084527 4.220270 2.789031 38 H 5.611864 6.020531 6.531033 4.984426 4.082646 39 O 7.903038 8.350968 8.723314 7.086115 6.700414 40 H 7.671191 8.016675 8.569575 6.913646 6.286910 41 H 8.451791 9.143801 9.023204 7.565947 7.750284 42 H 7.495805 8.391147 7.817784 6.701542 7.224717 43 H 5.284100 6.303182 5.330570 4.638585 5.716476 44 H 6.420225 7.456736 6.545549 5.912735 6.294126 21 22 23 24 25 21 C 0.000000 22 H 1.095451 0.000000 23 H 1.097125 1.751285 0.000000 24 H 2.176547 2.492117 2.480268 0.000000 25 H 2.165346 2.432795 3.074471 1.761249 0.000000 26 C 3.943099 4.724365 4.366691 2.960530 2.739870 27 C 4.908734 5.824238 5.263496 4.380893 3.997849 28 C 4.404890 5.400871 4.739673 4.608505 4.042890 29 H 4.741633 5.808643 4.838374 5.052281 4.784359 30 H 5.116269 6.052150 5.557804 5.496898 4.661085 31 H 5.533067 6.491817 5.702429 4.847746 4.806956 32 H 5.697437 6.535695 6.178562 5.122881 4.490601 33 H 4.086857 4.691020 4.740516 3.116526 2.373945 34 O 4.654665 5.339740 4.885788 3.076683 3.496635 35 H 5.506843 6.143402 5.813926 3.884206 4.104676 36 H 3.158626 3.907528 3.927048 3.663170 2.431079 37 H 2.137497 2.453469 3.050438 3.790449 2.633661 38 H 2.651873 2.044307 2.847961 4.497149 4.318596 39 O 5.205256 4.685805 5.138373 7.087243 6.959500 40 H 4.858273 4.181498 4.828066 6.565761 6.513762 41 H 6.247078 6.129206 6.136099 8.377628 8.066712 42 H 5.921560 6.206979 5.879195 8.054642 7.560065 43 H 4.823510 5.575892 4.726588 6.601318 6.205007 44 H 5.401661 5.974126 5.612770 7.295535 6.500969 26 27 28 29 30 26 C 0.000000 27 C 1.559594 0.000000 28 C 2.492237 1.558649 0.000000 29 H 3.176945 2.201805 1.095962 0.000000 30 H 3.314007 2.219617 1.094292 1.757582 0.000000 31 H 2.176460 1.094858 2.213070 2.359862 2.917814 32 H 2.206080 1.095745 2.212928 2.981922 2.386061 33 H 1.102207 2.185468 3.013735 3.914293 3.575385 34 O 1.424602 2.509996 3.701251 4.149275 4.584048 35 H 1.951732 2.729913 4.147629 4.670726 4.890691 36 H 2.561076 2.771320 2.132837 3.043844 2.396385 37 H 4.407260 4.975519 4.129294 4.699276 4.391305 38 H 6.542232 7.421221 6.664854 6.934808 7.161354 39 O 9.093070 9.825145 8.864423 8.980933 9.250590 40 H 8.782499 9.649058 8.820013 9.002067 9.271407 41 H 9.740016 10.088453 8.831194 8.774989 9.021318 42 H 8.663694 8.654102 7.221375 7.063555 7.240173 43 H 6.476579 6.174364 4.689065 4.326725 4.769842 44 H 7.089977 6.776059 5.260894 5.193867 5.036373 31 32 33 34 35 31 H 0.000000 32 H 1.761823 0.000000 33 H 3.019190 2.369553 0.000000 34 O 2.557947 3.071653 2.069513 0.000000 35 H 2.727613 2.960951 2.277211 0.969550 0.000000 36 H 3.774639 3.151141 2.400016 3.948730 4.448555 37 H 5.863627 5.482042 4.221986 5.560644 6.233286 38 H 8.098730 8.137761 6.528525 7.277571 8.105961 39 O 10.464391 10.557752 9.123287 9.852668 10.709013 40 H 10.294647 10.377683 8.770565 9.456352 10.299336 41 H 10.690427 10.798204 9.874960 10.694262 11.550089 42 H 9.221516 9.303429 8.880141 9.767758 10.568655 43 H 6.598797 6.877368 6.901929 7.572042 8.333482 44 H 7.401816 7.269716 7.267586 8.350143 9.025829 36 37 38 39 40 36 H 0.000000 37 H 2.345252 0.000000 38 H 5.200302 3.068786 0.000000 39 O 7.545822 5.298524 2.655950 0.000000 40 H 7.399561 5.164761 2.253691 0.969796 0.000000 41 H 7.868625 5.836961 4.280151 2.583216 3.529179 42 H 6.645384 5.125539 4.933029 4.503506 5.267497 43 H 4.786404 4.243850 5.268293 6.129381 6.576208 44 H 4.913273 4.128539 5.456402 6.124764 6.637317 41 42 43 44 41 H 0.000000 42 H 2.485856 0.000000 43 H 4.969419 2.883742 0.000000 44 H 4.758675 2.502828 1.751209 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 1.581282 2.449136 0.193266 2 6 0 2.468102 1.219740 0.101063 3 6 0 3.842975 1.358773 0.340927 4 6 0 4.720563 0.282237 0.291391 5 6 0 4.211737 -0.982185 -0.013497 6 6 0 2.846149 -1.142869 -0.255699 7 6 0 1.955673 -0.059055 -0.198734 8 6 0 0.468350 -0.258146 -0.513496 9 6 0 -0.396680 0.907199 0.038679 10 6 0 0.194748 2.243630 -0.423962 11 1 0 -0.461003 3.076327 -0.143936 12 1 0 0.263086 2.249808 -1.521566 13 1 0 -0.346189 0.888176 1.138362 14 6 0 -1.848239 0.685282 -0.393032 15 6 0 -2.437001 -0.651871 0.129282 16 6 0 -2.506381 -0.739756 1.670201 17 1 0 -2.998475 -1.672299 1.960258 18 1 0 -3.086105 0.077715 2.108905 19 1 0 -1.514570 -0.722380 2.130242 20 6 0 -1.590702 -1.805382 -0.431089 21 6 0 -0.094600 -1.637194 -0.091107 22 1 0 0.458332 -2.438329 -0.593563 23 1 0 0.071201 -1.782816 0.983596 24 1 0 -1.952330 -2.770760 -0.056122 25 1 0 -1.705434 -1.831020 -1.525112 26 6 0 -3.867720 -0.545993 -0.438782 27 6 0 -4.267383 0.945027 -0.216381 28 6 0 -2.931310 1.732559 -0.061183 29 1 0 -2.812622 2.102160 0.963727 30 1 0 -2.883381 2.606058 -0.718584 31 1 0 -4.888373 1.015346 0.682586 32 1 0 -4.867065 1.322682 -1.052094 33 1 0 -3.819051 -0.750178 -1.520817 34 8 0 -4.738990 -1.488235 0.179732 35 1 0 -5.594888 -1.439702 -0.273159 36 1 0 -1.832665 0.596521 -1.493450 37 1 0 0.367004 -0.208189 -1.612212 38 1 0 2.477951 -2.136535 -0.497389 39 8 0 5.095885 -2.028043 -0.062966 40 1 0 4.609162 -2.837406 -0.283278 41 1 0 5.782528 0.402779 0.477986 42 1 0 4.235893 2.346573 0.573203 43 1 0 1.459008 2.727504 1.251265 44 1 0 2.085448 3.301391 -0.280061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8039818 0.1862198 0.1592070 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 1618.5256337868 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 -0.000109 -0.000114 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) = -850.816032079 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000170619 -0.000148610 0.000197639 2 6 -0.000415263 0.000001102 0.000466361 3 6 -0.000227166 -0.000039612 0.000862590 4 6 -0.000496144 0.000061193 -0.001056618 5 6 -0.000720569 0.000100324 -0.000558298 6 6 0.001082923 -0.000115022 0.000046188 7 6 0.000258821 0.000032040 -0.000383947 8 6 0.000283931 0.000025764 0.000228554 9 6 0.000031643 0.000083946 -0.000184505 10 6 0.000089649 0.000100309 0.000235059 11 1 0.000044452 0.000044338 -0.000231596 12 1 -0.000025749 -0.000168799 0.000027748 13 1 0.000061553 0.000028081 -0.000021758 14 6 -0.000561172 -0.000384421 0.000100678 15 6 0.000268672 0.000288510 -0.000351869 16 6 -0.000102615 -0.000093702 -0.000032099 17 1 -0.000103801 -0.000029342 0.000092129 18 1 0.000218684 -0.000074143 -0.000475269 19 1 0.000030676 0.000044565 0.000005777 20 6 0.000329083 -0.000066985 0.000008628 21 6 -0.000001640 -0.000000146 -0.000236383 22 1 -0.000048711 -0.000164060 0.000253241 23 1 0.000075914 0.000130693 0.000062479 24 1 -0.000117115 0.000137402 0.000155673 25 1 -0.000061178 -0.000105711 0.000057562 26 6 0.000170982 0.000334913 -0.000197033 27 6 -0.000294278 -0.000446073 0.000472554 28 6 -0.000270717 0.001007606 0.000497730 29 1 0.000118539 0.000367100 -0.000367042 30 1 0.000022768 -0.000339885 0.000119608 31 1 0.000232627 0.000302307 0.000081041 32 1 -0.000228236 0.000005127 -0.000225305 33 1 -0.000045707 -0.000269333 0.000128951 34 8 -0.000120311 -0.000654476 -0.000210392 35 1 0.000356306 0.000256073 -0.000027402 36 1 -0.000003609 -0.000216752 0.000027000 37 1 0.000122227 -0.000145060 0.000122723 38 1 -0.000282291 0.000057725 0.000134178 39 8 0.000051501 -0.000055096 0.000271147 40 1 0.000011490 0.000052029 -0.000073382 41 1 0.000160091 -0.000047841 0.000238770 42 1 0.000130621 -0.000038879 -0.000164695 43 1 -0.000033919 0.000258162 0.000043550 44 1 0.000177658 -0.000115359 -0.000139968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082923 RMS 0.000284529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958680 RMS 0.000150715 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= -1.06D-04 DEPred=-1.10D-04 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.4270D+00 5.0466D-01 Trust test= 9.58D-01 RLast= 1.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00186 0.00248 0.00447 0.00495 0.00608 Eigenvalues --- 0.00720 0.01196 0.01355 0.01520 0.01631 Eigenvalues --- 0.01675 0.02008 0.02211 0.02314 0.02465 Eigenvalues --- 0.02733 0.02797 0.02827 0.02845 0.02863 Eigenvalues --- 0.02881 0.03083 0.03254 0.03494 0.03601 Eigenvalues --- 0.03873 0.04022 0.04345 0.04446 0.04508 Eigenvalues --- 0.04600 0.04797 0.04862 0.05005 0.05088 Eigenvalues --- 0.05177 0.05247 0.05363 0.05527 0.05529 Eigenvalues --- 0.05583 0.05664 0.05842 0.05929 0.06234 Eigenvalues --- 0.06886 0.07042 0.07173 0.07249 0.07908 Eigenvalues --- 0.07935 0.08183 0.08332 0.08505 0.09518 Eigenvalues --- 0.10014 0.11103 0.11599 0.11815 0.13376 Eigenvalues --- 0.13806 0.15256 0.15550 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16029 0.16139 Eigenvalues --- 0.16897 0.18393 0.18604 0.19406 0.21069 Eigenvalues --- 0.22124 0.22437 0.23129 0.24553 0.24771 Eigenvalues --- 0.24904 0.25988 0.26663 0.27143 0.27638 Eigenvalues --- 0.27887 0.28065 0.28208 0.28291 0.28615 Eigenvalues --- 0.28771 0.29204 0.29809 0.30526 0.31765 Eigenvalues --- 0.31775 0.31893 0.31954 0.31968 0.31978 Eigenvalues --- 0.31984 0.31994 0.32006 0.32013 0.32020 Eigenvalues --- 0.32069 0.32091 0.32141 0.32185 0.32209 Eigenvalues --- 0.32299 0.32520 0.32629 0.33303 0.33323 Eigenvalues --- 0.33909 0.44518 0.47696 0.50188 0.52795 Eigenvalues --- 0.53158 0.54125 0.55238 0.56701 0.59357 Eigenvalues --- 0.59464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.55456585D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99046 0.00954 Iteration 1 RMS(Cart)= 0.01128568 RMS(Int)= 0.00008258 Iteration 2 RMS(Cart)= 0.00010133 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86987 0.00002 0.00001 -0.00091 -0.00090 2.86898 R2 2.89423 -0.00002 0.00001 -0.00061 -0.00060 2.89363 R3 2.08025 0.00021 -0.00001 0.00080 0.00079 2.08104 R4 2.07402 0.00024 -0.00001 0.00103 0.00102 2.07504 R5 2.65043 -0.00023 -0.00002 0.00073 0.00071 2.65115 R6 2.66430 -0.00070 -0.00002 -0.00029 -0.00030 2.66400 R7 2.62634 -0.00079 0.00000 -0.00087 -0.00087 2.62547 R8 2.05632 0.00020 -0.00001 0.00085 0.00084 2.05716 R9 2.63928 -0.00016 -0.00002 0.00101 0.00099 2.64027 R10 2.05026 0.00026 0.00000 0.00060 0.00060 2.05086 R11 2.63839 -0.00096 0.00001 -0.00164 -0.00163 2.63676 R12 2.58967 0.00020 -0.00002 0.00112 0.00110 2.59077 R13 2.65293 -0.00023 -0.00003 0.00144 0.00141 2.65433 R14 2.05395 0.00031 0.00001 0.00029 0.00031 2.05425 R15 2.89741 -0.00047 0.00000 -0.00161 -0.00161 2.89580 R16 2.93438 0.00011 -0.00004 0.00218 0.00215 2.93652 R17 2.92578 -0.00005 -0.00002 0.00044 0.00043 2.92621 R18 2.08722 0.00010 0.00000 0.00027 0.00027 2.08750 R19 2.89682 0.00002 0.00002 -0.00069 -0.00067 2.89615 R20 2.08060 0.00004 -0.00001 0.00053 0.00052 2.08112 R21 2.89236 0.00024 0.00003 -0.00028 -0.00025 2.89211 R22 2.07165 0.00024 -0.00001 0.00086 0.00085 2.07250 R23 2.07822 0.00017 -0.00001 0.00074 0.00074 2.07896 R24 2.93208 -0.00041 -0.00002 -0.00037 -0.00041 2.93167 R25 2.91530 0.00001 0.00001 0.00014 0.00017 2.91547 R26 2.08645 0.00021 -0.00001 0.00099 0.00098 2.08743 R27 2.91959 -0.00014 -0.00004 0.00142 0.00138 2.92097 R28 2.90356 0.00030 0.00002 0.00035 0.00036 2.90392 R29 2.91586 -0.00004 0.00000 -0.00043 -0.00045 2.91540 R30 2.06658 0.00011 0.00000 0.00036 0.00035 2.06693 R31 2.06733 0.00043 0.00000 0.00113 0.00113 2.06845 R32 2.06632 0.00004 0.00000 -0.00016 -0.00015 2.06617 R33 2.91667 -0.00003 -0.00001 0.00010 0.00009 2.91676 R34 2.07296 0.00023 0.00000 0.00051 0.00051 2.07347 R35 2.07931 0.00012 -0.00001 0.00046 0.00045 2.07976 R36 2.07010 0.00030 0.00000 0.00067 0.00067 2.07077 R37 2.07327 0.00015 0.00000 0.00042 0.00042 2.07369 R38 2.94720 -0.00056 0.00000 -0.00227 -0.00227 2.94493 R39 2.08287 0.00029 0.00000 0.00096 0.00096 2.08382 R40 2.69211 -0.00047 0.00001 -0.00130 -0.00129 2.69082 R41 2.94542 -0.00015 0.00000 0.00029 0.00030 2.94572 R42 2.06898 0.00019 -0.00001 0.00080 0.00079 2.06977 R43 2.07066 0.00022 0.00000 0.00055 0.00055 2.07121 R44 2.07107 0.00046 0.00000 0.00111 0.00112 2.07219 R45 2.06791 0.00018 -0.00001 0.00070 0.00069 2.06861 R46 1.83218 -0.00034 -0.00002 0.00033 0.00031 1.83250 R47 1.83265 -0.00004 0.00000 -0.00004 -0.00004 1.83261 A1 1.97747 -0.00002 0.00000 -0.00017 -0.00017 1.97730 A2 1.90490 -0.00004 0.00000 -0.00121 -0.00121 1.90369 A3 1.91154 0.00004 -0.00001 0.00143 0.00142 1.91296 A4 1.89727 0.00003 -0.00001 -0.00031 -0.00032 1.89695 A5 1.92438 -0.00003 0.00000 0.00045 0.00045 1.92483 A6 1.84331 0.00003 0.00001 -0.00023 -0.00023 1.84308 A7 2.07350 0.00001 0.00001 0.00018 0.00019 2.07369 A8 2.13521 0.00005 -0.00001 -0.00014 -0.00015 2.13506 A9 2.07437 -0.00006 0.00000 -0.00007 -0.00007 2.07430 A10 2.13662 -0.00006 -0.00001 0.00003 0.00002 2.13664 A11 2.07197 -0.00004 0.00002 -0.00128 -0.00126 2.07071 A12 2.07460 0.00010 -0.00002 0.00125 0.00124 2.07584 A13 2.07031 0.00011 0.00001 -0.00027 -0.00025 2.07005 A14 2.12455 0.00008 -0.00003 0.00218 0.00215 2.12670 A15 2.08832 -0.00019 0.00002 -0.00192 -0.00190 2.08642 A16 2.09255 -0.00007 -0.00002 0.00077 0.00075 2.09330 A17 2.05303 0.00003 0.00003 -0.00135 -0.00132 2.05171 A18 2.13761 0.00004 -0.00001 0.00057 0.00057 2.13818 A19 2.12294 0.00003 0.00001 -0.00059 -0.00058 2.12236 A20 2.06591 0.00003 0.00000 0.00063 0.00063 2.06653 A21 2.09433 -0.00006 -0.00001 -0.00004 -0.00005 2.09428 A22 2.06954 0.00005 0.00000 0.00014 0.00015 2.06969 A23 2.11063 0.00012 0.00001 -0.00006 -0.00006 2.11058 A24 2.10218 -0.00018 -0.00001 -0.00018 -0.00019 2.10199 A25 1.94974 0.00007 0.00000 0.00113 0.00113 1.95087 A26 1.99584 -0.00007 -0.00003 0.00004 0.00002 1.99586 A27 1.86226 -0.00006 0.00002 -0.00193 -0.00191 1.86034 A28 1.94861 -0.00005 0.00001 -0.00072 -0.00071 1.94791 A29 1.84281 0.00005 -0.00002 0.00156 0.00155 1.84436 A30 1.85283 0.00007 0.00002 -0.00009 -0.00007 1.85276 A31 1.90925 -0.00011 -0.00001 0.00043 0.00042 1.90967 A32 1.89300 0.00000 -0.00002 0.00012 0.00009 1.89309 A33 1.89569 -0.00003 0.00003 -0.00076 -0.00073 1.89496 A34 1.87424 -0.00002 -0.00001 -0.00012 -0.00013 1.87411 A35 1.99016 0.00016 0.00001 0.00026 0.00028 1.99044 A36 1.89939 0.00000 0.00000 0.00008 0.00008 1.89946 A37 1.92265 -0.00009 0.00001 -0.00034 -0.00033 1.92232 A38 1.91417 0.00008 -0.00001 0.00028 0.00027 1.91444 A39 1.92326 -0.00006 -0.00001 0.00031 0.00030 1.92356 A40 1.93300 0.00001 0.00001 -0.00051 -0.00049 1.93251 A41 1.90719 0.00007 -0.00001 0.00036 0.00036 1.90755 A42 1.86277 -0.00001 0.00000 -0.00010 -0.00010 1.86267 A43 1.97129 0.00007 0.00003 0.00021 0.00023 1.97152 A44 2.10217 0.00011 -0.00002 0.00018 0.00018 2.10235 A45 1.85396 -0.00014 0.00002 0.00024 0.00025 1.85421 A46 1.81958 -0.00029 -0.00007 -0.00172 -0.00181 1.81777 A47 1.84583 0.00013 -0.00002 0.00209 0.00206 1.84789 A48 1.85341 0.00015 0.00007 -0.00069 -0.00062 1.85279 A49 1.98429 -0.00015 -0.00004 -0.00051 -0.00054 1.98375 A50 1.89147 -0.00007 0.00003 0.00210 0.00212 1.89360 A51 1.74038 0.00011 -0.00001 -0.00335 -0.00340 1.73698 A52 1.92386 0.00025 0.00002 0.00227 0.00229 1.92615 A53 1.90652 -0.00013 -0.00002 -0.00036 -0.00038 1.90614 A54 2.01303 -0.00004 0.00002 -0.00068 -0.00065 2.01239 A55 1.91055 -0.00006 -0.00001 0.00011 0.00010 1.91065 A56 1.96195 -0.00029 0.00000 -0.00179 -0.00180 1.96015 A57 1.95841 0.00010 0.00004 -0.00134 -0.00130 1.95711 A58 1.86752 0.00022 -0.00001 0.00235 0.00233 1.86985 A59 1.88611 0.00001 -0.00002 0.00129 0.00128 1.88739 A60 1.87557 0.00003 0.00000 -0.00033 -0.00034 1.87523 A61 1.95170 0.00010 0.00001 0.00202 0.00201 1.95371 A62 1.93312 0.00002 0.00002 -0.00085 -0.00083 1.93229 A63 1.89936 -0.00002 0.00000 -0.00012 -0.00012 1.89924 A64 1.91788 -0.00006 -0.00001 -0.00018 -0.00018 1.91770 A65 1.89930 -0.00005 -0.00001 -0.00059 -0.00060 1.89870 A66 1.85979 0.00001 0.00000 -0.00040 -0.00041 1.85938 A67 1.97080 -0.00001 -0.00002 0.00082 0.00079 1.97158 A68 1.92063 0.00001 0.00000 -0.00055 -0.00054 1.92008 A69 1.90765 -0.00003 0.00002 -0.00053 -0.00051 1.90714 A70 1.88446 0.00000 0.00000 -0.00041 -0.00040 1.88406 A71 1.92602 0.00002 0.00001 0.00042 0.00043 1.92645 A72 1.85038 0.00000 -0.00001 0.00020 0.00020 1.85057 A73 1.82421 -0.00001 -0.00001 -0.00324 -0.00333 1.82088 A74 1.88364 -0.00001 0.00000 0.00065 0.00067 1.88431 A75 1.94106 0.00017 -0.00002 0.00208 0.00210 1.94316 A76 1.90542 0.00015 -0.00001 0.00161 0.00162 1.90704 A77 1.99730 -0.00027 0.00000 -0.00092 -0.00088 1.99641 A78 1.90784 -0.00002 0.00002 -0.00016 -0.00016 1.90768 A79 1.85207 -0.00006 0.00000 -0.00230 -0.00238 1.84969 A80 1.90058 0.00005 0.00001 -0.00181 -0.00179 1.89879 A81 1.94012 0.00000 0.00000 0.00221 0.00223 1.94236 A82 1.95194 -0.00017 0.00002 -0.00335 -0.00333 1.94862 A83 1.95081 0.00015 -0.00002 0.00382 0.00383 1.95464 A84 1.86887 0.00002 -0.00001 0.00130 0.00128 1.87015 A85 1.81047 0.00010 -0.00004 0.00142 0.00133 1.81179 A86 1.93271 0.00018 0.00001 0.00325 0.00327 1.93598 A87 1.96266 -0.00022 0.00002 -0.00369 -0.00366 1.95900 A88 1.93515 -0.00007 0.00000 -0.00004 -0.00004 1.93511 A89 1.96172 -0.00005 0.00001 -0.00102 -0.00099 1.96074 A90 1.86280 0.00005 0.00001 0.00016 0.00016 1.86296 A91 1.87967 0.00000 -0.00003 0.00138 0.00134 1.88101 A92 1.89792 -0.00012 -0.00003 0.00080 0.00077 1.89869 D1 2.88807 -0.00004 0.00008 -0.00697 -0.00689 2.88118 D2 -0.26925 -0.00005 0.00010 -0.00908 -0.00899 -0.27824 D3 -1.27850 -0.00005 0.00008 -0.00835 -0.00827 -1.28677 D4 1.84736 -0.00006 0.00009 -0.01046 -0.01037 1.83699 D5 0.73166 -0.00003 0.00008 -0.00851 -0.00843 0.72322 D6 -2.42567 -0.00003 0.00010 -0.01063 -0.01053 -2.43620 D7 0.80359 0.00001 -0.00006 0.00494 0.00487 0.80846 D8 2.93549 0.00001 -0.00004 0.00427 0.00423 2.93971 D9 -1.30204 0.00002 -0.00006 0.00450 0.00445 -1.29759 D10 -1.31731 0.00006 -0.00007 0.00682 0.00675 -1.31056 D11 0.81459 0.00007 -0.00005 0.00615 0.00610 0.82069 D12 2.86025 0.00007 -0.00006 0.00638 0.00632 2.86657 D13 2.95295 0.00003 -0.00007 0.00703 0.00695 2.95989 D14 -1.19834 0.00003 -0.00006 0.00636 0.00630 -1.19204 D15 0.84732 0.00004 -0.00007 0.00659 0.00652 0.85384 D16 3.12876 -0.00003 0.00003 -0.00371 -0.00368 3.12508 D17 -0.01399 -0.00004 0.00004 -0.00397 -0.00393 -0.01792 D18 0.00235 -0.00003 0.00002 -0.00167 -0.00166 0.00069 D19 -3.14041 -0.00003 0.00002 -0.00193 -0.00190 3.14087 D20 -3.13457 0.00005 -0.00004 0.00445 0.00441 -3.13016 D21 0.05050 0.00004 -0.00007 0.00699 0.00692 0.05742 D22 -0.00872 0.00004 -0.00002 0.00233 0.00231 -0.00640 D23 -3.10683 0.00003 -0.00006 0.00488 0.00482 -3.10201 D24 0.00411 -0.00001 0.00000 -0.00053 -0.00053 0.00359 D25 3.14057 -0.00001 0.00001 -0.00070 -0.00069 3.13988 D26 -3.13631 0.00000 0.00000 -0.00027 -0.00028 -3.13659 D27 0.00015 -0.00001 0.00000 -0.00045 -0.00044 -0.00030 D28 -0.00402 0.00003 -0.00002 0.00202 0.00200 -0.00202 D29 3.13646 0.00002 0.00000 0.00067 0.00067 3.13714 D30 -3.14059 0.00003 -0.00002 0.00218 0.00215 -3.13844 D31 -0.00011 0.00002 -0.00001 0.00083 0.00082 0.00072 D32 -0.00252 -0.00002 0.00001 -0.00133 -0.00132 -0.00384 D33 3.13443 0.00000 0.00000 -0.00035 -0.00034 3.13408 D34 3.14023 0.00000 0.00000 0.00009 0.00008 3.14031 D35 -0.00600 0.00002 -0.00001 0.00107 0.00106 -0.00495 D36 -3.14144 -0.00003 0.00002 -0.00244 -0.00242 3.13932 D37 -0.00099 -0.00005 0.00004 -0.00382 -0.00378 -0.00477 D38 0.00895 -0.00002 0.00001 -0.00089 -0.00088 0.00807 D39 3.10728 0.00000 0.00004 -0.00341 -0.00337 3.10391 D40 -3.12793 -0.00004 0.00001 -0.00188 -0.00187 -3.12979 D41 -0.02959 -0.00003 0.00005 -0.00441 -0.00436 -0.03395 D42 -0.36657 -0.00003 0.00001 -0.00032 -0.00031 -0.36688 D43 -2.60112 0.00004 0.00001 -0.00036 -0.00034 -2.60146 D44 1.63919 0.00003 0.00000 0.00101 0.00100 1.64020 D45 2.81931 -0.00004 -0.00003 0.00226 0.00223 2.82154 D46 0.58476 0.00003 -0.00002 0.00222 0.00220 0.58696 D47 -1.45811 0.00002 -0.00004 0.00359 0.00355 -1.45456 D48 0.89476 -0.00003 0.00002 -0.00361 -0.00360 0.89116 D49 -1.14446 0.00006 0.00005 -0.00377 -0.00373 -1.14818 D50 3.07701 0.00007 0.00005 -0.00351 -0.00346 3.07355 D51 -3.12889 -0.00011 -0.00001 -0.00321 -0.00323 -3.13211 D52 1.11508 -0.00002 0.00002 -0.00337 -0.00335 1.11173 D53 -0.94664 -0.00001 0.00002 -0.00311 -0.00309 -0.94973 D54 -1.12293 -0.00002 0.00001 -0.00279 -0.00278 -1.12571 D55 3.12104 0.00007 0.00004 -0.00294 -0.00291 3.11813 D56 1.05932 0.00008 0.00004 -0.00268 -0.00264 1.05667 D57 -3.13526 -0.00001 0.00004 0.00054 0.00058 -3.13468 D58 -1.02831 0.00000 0.00003 0.00019 0.00022 -1.02809 D59 0.99697 0.00000 0.00004 -0.00018 -0.00015 0.99682 D60 0.91280 0.00000 0.00006 -0.00043 -0.00038 0.91242 D61 3.01975 0.00001 0.00005 -0.00079 -0.00074 3.01901 D62 -1.23815 0.00000 0.00005 -0.00116 -0.00111 -1.23926 D63 -1.08698 -0.00007 0.00006 -0.00188 -0.00182 -1.08880 D64 1.01997 -0.00006 0.00005 -0.00223 -0.00218 1.01779 D65 3.04525 -0.00007 0.00005 -0.00260 -0.00255 3.04271 D66 -1.13381 0.00013 0.00001 0.00184 0.00185 -1.13196 D67 3.02865 0.00008 0.00000 0.00205 0.00205 3.03070 D68 0.98144 0.00004 0.00000 0.00224 0.00224 0.98369 D69 0.91722 0.00006 -0.00003 0.00214 0.00211 0.91934 D70 -1.20350 0.00001 -0.00003 0.00235 0.00232 -1.20119 D71 3.03248 -0.00003 -0.00004 0.00255 0.00251 3.03498 D72 3.02300 0.00014 -0.00003 0.00232 0.00229 3.02530 D73 0.90228 0.00009 -0.00004 0.00253 0.00250 0.90477 D74 -1.14493 0.00006 -0.00004 0.00273 0.00269 -1.14224 D75 1.04221 0.00011 -0.00011 0.00169 0.00157 1.04378 D76 -3.07702 -0.00015 -0.00020 -0.00047 -0.00069 -3.07771 D77 -0.97346 0.00000 -0.00011 -0.00108 -0.00119 -0.97465 D78 -3.10715 0.00005 -0.00009 0.00186 0.00176 -3.10538 D79 -0.94319 -0.00021 -0.00018 -0.00030 -0.00050 -0.94369 D80 1.16037 -0.00006 -0.00009 -0.00091 -0.00100 1.15937 D81 -1.01547 0.00012 -0.00010 0.00193 0.00183 -1.01363 D82 1.14849 -0.00014 -0.00019 -0.00023 -0.00043 1.14806 D83 -3.03114 0.00002 -0.00010 -0.00084 -0.00093 -3.03207 D84 1.09382 0.00021 0.00015 0.00713 0.00728 1.10111 D85 -1.05172 0.00004 0.00012 0.00301 0.00313 -1.04859 D86 3.12038 0.00006 0.00010 0.00459 0.00468 3.12506 D87 -1.21833 0.00025 0.00021 0.00814 0.00833 -1.21000 D88 2.91931 0.00008 0.00019 0.00401 0.00418 2.92349 D89 0.80822 0.00010 0.00016 0.00559 0.00573 0.81396 D90 3.11435 0.00015 0.00017 0.00879 0.00896 3.12331 D91 0.96881 -0.00002 0.00014 0.00467 0.00481 0.97362 D92 -1.14228 0.00001 0.00012 0.00625 0.00636 -1.13592 D93 -2.81801 -0.00007 -0.00022 0.00875 0.00856 -2.80945 D94 -0.74113 -0.00001 -0.00023 0.01111 0.01088 -0.73025 D95 1.34118 0.00003 -0.00021 0.01108 0.01089 1.35207 D96 -0.58368 -0.00016 -0.00026 0.00756 0.00732 -0.57636 D97 1.49320 -0.00010 -0.00028 0.00991 0.00964 1.50285 D98 -2.70767 -0.00006 -0.00025 0.00989 0.00965 -2.69802 D99 1.36135 -0.00008 -0.00028 0.00891 0.00863 1.36997 D100 -2.84496 -0.00002 -0.00030 0.01126 0.01095 -2.83401 D101 -0.76265 0.00002 -0.00028 0.01124 0.01096 -0.75169 D102 3.06765 -0.00003 0.00015 -0.02580 -0.02566 3.04199 D103 0.99482 -0.00009 0.00017 -0.02767 -0.02751 0.96730 D104 -1.12162 0.00000 0.00015 -0.02496 -0.02482 -1.14645 D105 -1.08785 -0.00004 0.00017 -0.02173 -0.02157 -1.10942 D106 3.12250 -0.00010 0.00020 -0.02361 -0.02342 3.09908 D107 1.00606 -0.00001 0.00017 -0.02089 -0.02073 0.98533 D108 1.14108 -0.00001 0.00020 -0.02123 -0.02101 1.12007 D109 -0.93175 -0.00007 0.00022 -0.02311 -0.02287 -0.95462 D110 -3.04819 0.00003 0.00020 -0.02039 -0.02018 -3.06837 D111 0.96071 -0.00006 -0.00003 -0.00643 -0.00646 0.95425 D112 3.10629 -0.00006 -0.00002 -0.00585 -0.00586 3.10044 D113 -1.13796 -0.00005 -0.00002 -0.00689 -0.00690 -1.14486 D114 -1.22101 0.00001 -0.00001 -0.00873 -0.00876 -1.22977 D115 0.92457 0.00001 -0.00001 -0.00814 -0.00816 0.91642 D116 2.96350 0.00002 0.00000 -0.00919 -0.00920 2.95431 D117 2.89340 0.00001 -0.00002 -0.00960 -0.00964 2.88376 D118 -1.24420 0.00001 -0.00001 -0.00901 -0.00904 -1.25324 D119 0.79473 0.00001 -0.00001 -0.01005 -0.01008 0.78465 D120 -0.71423 -0.00018 0.00000 -0.01764 -0.01764 -0.73186 D121 1.31253 -0.00002 -0.00001 -0.01709 -0.01711 1.29542 D122 -2.87812 0.00006 0.00001 -0.01563 -0.01562 -2.89374 D123 1.37039 -0.00034 -0.00006 -0.02003 -0.02008 1.35031 D124 -2.88604 -0.00018 -0.00007 -0.01948 -0.01956 -2.90559 D125 -0.79350 -0.00010 -0.00005 -0.01802 -0.01807 -0.81156 D126 -2.73497 -0.00014 -0.00003 -0.01780 -0.01781 -2.75278 D127 -0.70821 0.00002 -0.00004 -0.01724 -0.01729 -0.72550 D128 1.38433 0.00010 -0.00002 -0.01579 -0.01580 1.36853 D129 -0.92632 0.00005 -0.00004 0.00532 0.00528 -0.92104 D130 -3.05376 0.00003 -0.00003 0.00577 0.00574 -3.04803 D131 1.21441 0.00002 -0.00003 0.00553 0.00550 1.21990 D132 -3.08053 0.00000 -0.00007 0.00513 0.00506 -3.07547 D133 1.07521 -0.00001 -0.00005 0.00558 0.00552 1.08073 D134 -0.93981 -0.00002 -0.00005 0.00534 0.00528 -0.93452 D135 1.17238 0.00006 -0.00005 0.00605 0.00600 1.17838 D136 -0.95506 0.00004 -0.00004 0.00650 0.00646 -0.94860 D137 -2.97007 0.00003 -0.00004 0.00626 0.00621 -2.96386 D138 0.37201 -0.00007 -0.00017 0.02230 0.02211 0.39413 D139 -1.73182 0.00013 -0.00020 0.02856 0.02835 -1.70347 D140 2.49654 0.00008 -0.00019 0.02678 0.02657 2.52311 D141 -1.63955 -0.00012 -0.00016 0.02247 0.02230 -1.61725 D142 2.53980 0.00008 -0.00020 0.02872 0.02854 2.56834 D143 0.48498 0.00003 -0.00019 0.02695 0.02676 0.51174 D144 2.49936 -0.00003 -0.00019 0.02210 0.02189 2.52125 D145 0.39552 0.00018 -0.00022 0.02835 0.02813 0.42365 D146 -1.65930 0.00013 -0.00022 0.02658 0.02635 -1.63295 D147 -3.04461 -0.00021 0.00010 -0.01655 -0.01648 -3.06109 D148 1.17647 -0.00013 0.00012 -0.01324 -0.01308 1.16339 D149 -0.96650 -0.00013 0.00011 -0.01457 -0.01445 -0.98095 D150 0.12903 0.00014 0.00026 -0.01799 -0.01773 0.11129 D151 -1.94618 -0.00009 0.00027 -0.02261 -0.02233 -1.96851 D152 2.25364 -0.00008 0.00026 -0.02210 -0.02185 2.23179 D153 2.19926 0.00007 0.00028 -0.02342 -0.02315 2.17611 D154 0.12406 -0.00016 0.00030 -0.02804 -0.02774 0.09631 D155 -1.95931 -0.00015 0.00028 -0.02754 -0.02726 -1.98657 D156 -1.98866 0.00009 0.00027 -0.02144 -0.02116 -2.00982 D157 2.21932 -0.00015 0.00029 -0.02605 -0.02576 2.19357 D158 0.13596 -0.00014 0.00027 -0.02555 -0.02528 0.11068 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.071099 0.001800 NO RMS Displacement 0.011289 0.001200 NO Predicted change in Energy=-4.191298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035586 0.022417 -0.025443 2 6 0 0.036741 -0.014973 1.492294 3 6 0 1.266123 -0.061598 2.166569 4 6 0 1.355105 -0.078526 3.552952 5 6 0 0.174344 -0.052274 4.299408 6 6 0 -1.059521 -0.007577 3.649425 7 6 0 -1.152815 0.016724 2.248126 8 6 0 -2.522627 0.016014 1.561219 9 6 0 -2.428412 0.497517 0.086767 10 6 0 -1.332349 -0.291454 -0.637776 11 1 0 -1.322652 -0.049557 -1.707442 12 1 0 -1.546356 -1.367660 -0.558524 13 1 0 -2.127424 1.556866 0.084313 14 6 0 -3.812351 0.375692 -0.555193 15 6 0 -4.891512 1.224127 0.167528 16 6 0 -4.618858 2.744886 0.120913 17 1 0 -5.466283 3.280801 0.557947 18 1 0 -4.496927 3.113968 -0.902324 19 1 0 -3.718801 3.019298 0.677734 20 6 0 -4.994760 0.743848 1.623581 21 6 0 -3.627281 0.772956 2.338770 22 1 0 -3.756590 0.330308 3.332817 23 1 0 -3.306379 1.808652 2.507668 24 1 0 -5.720398 1.349080 2.181311 25 1 0 -5.376583 -0.288333 1.630709 26 6 0 -6.109502 0.899189 -0.721877 27 6 0 -5.548275 0.941959 -2.175072 28 6 0 -4.012929 0.703667 -2.049328 29 1 0 -3.453477 1.603649 -2.331239 30 1 0 -3.662213 -0.102714 -2.701268 31 1 0 -5.770716 1.922030 -2.610516 32 1 0 -6.029808 0.189383 -2.809935 33 1 0 -6.436856 -0.127594 -0.488355 34 8 0 -7.183493 1.802179 -0.479609 35 1 0 -7.942029 1.508422 -1.007507 36 1 0 -4.120427 -0.677394 -0.427603 37 1 0 -2.849563 -1.037941 1.510669 38 1 0 -1.962554 0.004904 4.254471 39 8 0 0.287058 -0.075096 5.665555 40 1 0 -0.601748 -0.050781 6.052716 41 1 0 2.311208 -0.116242 4.065052 42 1 0 2.182582 -0.086666 1.579607 43 1 0 0.351258 1.022650 -0.361013 44 1 0 0.793836 -0.671586 -0.411656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518198 0.000000 3 C 2.515194 1.402926 0.000000 4 C 3.815263 2.447127 1.389338 0.000000 5 C 4.327721 2.810732 2.396052 1.397169 0.000000 6 C 3.834685 2.419722 2.758695 2.417593 1.395313 7 C 2.565432 1.409726 2.421579 2.828658 2.444150 8 C 3.010315 2.560484 3.837591 4.360360 3.843955 9 C 2.511891 2.883597 4.276421 5.163455 4.982264 10 C 1.531245 2.547164 3.830045 4.982965 5.167505 11 H 2.163125 3.476702 4.659385 5.902793 6.190578 12 H 2.172332 2.922638 4.128192 5.194668 5.318886 13 H 2.654278 3.022698 4.297835 5.180152 5.065027 14 C 3.900263 4.377252 5.778418 6.617082 6.296352 15 C 5.075198 5.251481 6.600434 7.223449 6.660670 16 C 5.394173 5.583199 6.833305 7.445722 6.946849 17 H 6.420901 6.482161 7.686650 8.172299 7.544839 18 H 5.556103 6.006548 7.260515 8.017966 7.674886 19 H 4.855016 4.896367 6.046323 6.603629 6.140656 20 C 5.342670 5.090093 6.335790 6.687268 5.874819 21 C 4.423732 3.842189 4.967045 5.198406 4.356313 22 H 5.074772 4.230379 5.171206 5.132741 4.066068 23 H 4.558072 3.941199 4.951966 5.136487 4.334606 24 H 6.305644 5.956512 7.127532 7.347258 6.418576 25 H 5.668419 5.421988 6.668140 7.003903 6.163641 26 C 6.246267 6.596555 7.979102 8.657392 8.099710 27 C 6.053590 6.749644 8.142051 9.028195 8.698032 28 C 4.577191 5.427647 6.799103 7.798279 7.642718 29 H 4.471079 5.424109 6.728889 7.783050 7.737483 30 H 4.566115 5.592488 6.927195 8.018063 7.983181 31 H 6.633571 7.369640 8.733409 9.631608 9.326771 32 H 6.676097 7.440023 8.835111 9.751668 9.438890 33 H 6.490708 6.770754 8.147936 8.777768 8.163106 34 O 7.449088 7.702092 9.048311 9.628409 8.967484 35 H 8.174044 8.498853 9.865586 10.476301 9.822150 36 H 4.233663 4.626754 6.010312 6.795948 6.417200 37 H 3.436289 3.062279 4.280458 4.771858 4.229967 38 H 4.723403 3.409868 3.845532 3.392043 2.138136 39 O 5.697386 4.181193 3.633407 2.367240 1.370979 40 H 6.111921 4.605041 4.311751 3.174723 1.917397 41 H 4.682930 3.435482 2.167816 1.085266 2.150628 42 H 2.682849 2.148813 1.088600 2.139830 3.381052 43 H 1.101237 2.147168 2.898490 4.188009 4.786050 44 H 1.098064 2.151595 2.691168 4.047821 4.791809 6 7 8 9 10 6 C 0.000000 7 C 1.404611 0.000000 8 C 2.549870 1.532393 0.000000 9 C 3.849872 2.555344 1.553941 0.000000 10 C 4.305242 2.907857 2.519301 1.532576 0.000000 11 H 5.363490 3.959767 3.482584 2.177425 1.096720 12 H 4.449007 3.154152 2.713111 2.161783 1.100136 13 H 4.037068 2.829132 2.170637 1.101281 2.137719 14 C 5.040217 3.880798 2.504388 1.530438 2.569497 15 C 5.322110 4.445736 3.002254 2.569308 3.951346 16 C 5.717982 4.897076 3.730336 3.138453 4.538293 17 H 6.307949 5.667178 4.508936 4.146968 5.592867 18 H 6.502171 5.540879 4.423147 3.478918 4.656333 19 H 5.006465 4.250396 3.351283 2.893739 4.287983 20 C 4.489409 3.959711 2.577804 3.001436 4.427057 21 C 2.986711 2.589032 1.548486 2.566062 3.906342 22 H 2.736529 2.838052 2.181744 3.511248 4.693521 23 H 3.106553 2.813576 2.173381 2.889752 4.266270 24 H 5.071455 4.758409 3.519562 3.993676 5.467502 25 H 4.773999 4.279542 2.870978 3.419507 4.637009 26 C 6.740386 5.845375 4.342602 3.790207 4.924011 27 C 7.414533 6.304031 4.896100 3.879045 4.653882 28 C 6.457884 5.207710 3.966096 2.667600 3.188770 29 H 6.640438 5.364882 4.305613 2.849744 3.310350 30 H 6.863990 5.550481 4.413791 3.107359 3.117994 31 H 8.068804 6.968615 5.620174 4.524994 5.337632 32 H 8.152660 7.028431 5.606903 4.632049 5.197653 33 H 6.786115 5.952331 4.420697 4.097457 5.109321 34 O 7.604418 6.855470 5.392498 4.963237 6.216446 35 H 8.447141 7.675789 6.180255 5.711334 6.860330 36 H 5.141980 4.055619 2.643708 2.123183 2.822499 37 H 2.973244 2.129581 1.104655 2.136000 2.734043 38 H 1.087063 2.163617 2.750892 4.222493 4.941565 39 O 2.425410 3.709513 4.974756 6.230934 6.511625 40 H 2.446882 3.844885 4.885466 6.263376 6.734566 41 H 3.397995 3.913867 5.445423 6.218316 5.951705 42 H 3.847288 3.403304 4.706365 4.881711 4.160945 43 H 4.374388 3.175173 3.601043 2.864060 2.153602 44 H 4.513116 3.367144 3.919689 3.463829 2.171703 11 12 13 14 15 11 H 0.000000 12 H 1.762796 0.000000 13 H 2.537447 3.050202 0.000000 14 C 2.776169 2.859024 2.154790 0.000000 15 C 4.227830 4.293551 2.785286 1.551372 0.000000 16 C 4.692203 5.178314 2.760430 2.592422 1.545710 17 H 5.778663 6.182275 3.787382 3.523384 2.170875 18 H 4.553255 5.376714 3.002093 2.843818 2.207211 19 H 4.566012 5.049084 2.241280 2.918478 2.204132 20 C 5.020914 4.594729 3.354394 2.506130 1.536691 21 C 4.728602 4.160144 2.818983 2.926960 2.552671 22 H 5.610042 4.786519 3.835545 3.888675 3.479370 23 H 5.015503 4.752702 2.706655 3.419138 2.886273 24 H 6.034796 5.684189 4.165338 3.475139 2.181282 25 H 5.256864 4.541841 4.043900 2.768739 2.159566 26 C 4.978492 5.097802 4.115753 2.361934 1.542765 27 C 4.365509 4.895194 4.145497 2.440921 2.449231 28 C 2.814573 3.549207 2.972457 1.542801 2.440745 29 H 2.768145 3.950735 2.755992 2.188837 2.907889 30 H 2.542451 3.266235 3.587373 2.203872 3.391412 31 H 4.948532 5.733929 4.546320 3.232755 2.996263 32 H 4.840444 5.253054 5.047304 3.167915 3.351372 33 H 5.258074 5.045758 4.662248 2.673161 2.155323 34 O 6.267851 6.467721 5.093331 3.661308 2.450736 35 H 6.836180 7.026953 5.916422 4.306031 3.281339 36 H 3.140018 2.668229 3.037439 1.104618 2.136478 37 H 3.696565 2.467513 3.047786 2.681997 3.330246 38 H 5.996403 5.022158 4.452638 5.166440 5.173819 39 O 7.546715 6.615987 6.296291 7.463650 7.663802 40 H 7.793572 6.806978 6.366636 7.358962 7.393436 41 H 6.821369 6.150147 6.192498 7.686784 8.298582 42 H 4.805490 4.485257 4.849046 6.380468 7.331776 43 H 2.400933 3.058355 2.574406 4.218045 5.273195 44 H 2.558419 2.445933 3.707526 4.725924 6.020994 16 17 18 19 20 16 C 0.000000 17 H 1.093770 0.000000 18 H 1.094579 1.760646 0.000000 19 H 1.093368 1.770995 1.763810 0.000000 20 C 2.530507 2.791781 3.499357 2.774954 0.000000 21 C 3.128997 3.583650 4.091615 2.795258 1.543484 22 H 4.109747 4.396403 5.121844 3.779095 2.150713 23 H 2.880231 3.260954 3.840482 2.232580 2.183128 24 H 2.721563 2.536027 3.757728 3.009445 1.097233 25 H 3.471893 3.727946 4.331939 3.820578 1.100562 26 C 2.517719 2.779165 2.745579 3.488441 2.601529 27 C 3.063643 3.598097 2.728157 3.975024 3.843877 28 C 3.040341 3.943570 2.712826 3.589641 3.802087 29 H 2.945095 3.900208 2.326295 3.335922 4.330752 30 H 4.121735 5.032428 3.778888 4.600849 4.603984 31 H 3.076454 3.460938 2.441551 4.028267 4.462935 32 H 4.136574 4.606197 3.813384 5.051040 4.586373 33 H 3.453616 3.695120 3.800318 4.318624 2.701726 34 O 2.797620 2.492320 3.019456 3.850313 3.214658 35 H 3.720973 3.423638 3.802311 4.791496 4.024126 36 H 3.501614 4.295340 3.839472 3.879253 2.644190 37 H 4.401318 5.138720 5.076878 4.232085 2.790948 38 H 5.625811 6.055733 6.533136 4.996401 4.081898 39 O 7.922333 8.393488 8.728899 7.106373 6.701181 40 H 7.690202 8.059505 8.576750 6.930501 6.288659 41 H 8.471605 9.183085 9.025508 7.593849 7.750981 42 H 7.510330 8.419546 7.811522 6.729540 7.225366 43 H 5.282083 6.307734 5.307686 4.650912 5.709313 44 H 6.422863 7.466632 6.524060 5.930708 6.297102 21 22 23 24 25 21 C 0.000000 22 H 1.095805 0.000000 23 H 1.097347 1.751874 0.000000 24 H 2.176660 2.494074 2.478952 0.000000 25 H 2.165119 2.429869 3.074434 1.761390 0.000000 26 C 3.942704 4.722326 4.372023 2.963496 2.735331 27 C 4.908519 5.824182 5.263584 4.378750 4.003382 28 C 4.405557 5.401166 4.741985 4.607637 4.047998 29 H 4.746498 5.813330 4.845481 5.056367 4.793220 30 H 5.115663 6.050339 5.559942 5.493944 4.662568 31 H 5.514537 6.474063 5.681691 4.826221 4.798857 32 H 5.711555 6.551395 6.189992 5.133534 4.513782 33 H 4.086238 4.689867 4.746060 3.133847 2.374963 34 O 4.652870 5.333353 4.894474 3.070251 3.476867 35 H 5.509586 6.143636 5.825448 3.889678 4.095122 36 H 3.162203 3.910064 3.931783 3.670551 2.442528 37 H 2.137744 2.452556 3.050538 3.793327 2.638589 38 H 2.651628 2.043012 2.847928 4.497354 4.315751 39 O 5.206605 4.685841 5.141357 7.089271 6.957174 40 H 4.860636 4.182835 4.831137 6.568711 6.512267 41 H 6.247910 6.128112 6.139051 8.378684 8.065840 42 H 5.921975 6.206559 5.880665 8.054843 7.562027 43 H 4.814556 5.567597 4.714386 6.590522 6.204336 44 H 5.403501 5.977563 5.611221 7.296699 6.510930 26 27 28 29 30 26 C 0.000000 27 C 1.558391 0.000000 28 C 2.489171 1.558808 0.000000 29 H 3.184459 2.202362 1.096553 0.000000 30 H 3.303184 2.219336 1.094659 1.758456 0.000000 31 H 2.174382 1.095276 2.211144 2.355623 2.924656 32 H 2.206844 1.096036 2.216035 2.977714 2.388020 33 H 1.102713 2.185986 3.000509 3.910751 3.549120 34 O 1.423918 2.507691 3.704487 4.169049 4.578625 35 H 1.952154 2.722893 4.143772 4.680645 4.876619 36 H 2.555119 2.777536 2.132810 3.044965 2.389513 37 H 4.400447 4.978729 4.130399 4.701379 4.390383 38 H 6.539186 7.421219 6.665597 6.939050 7.161196 39 O 9.092001 9.826543 8.866553 8.986573 9.252093 40 H 8.782534 9.651433 8.823177 9.008895 9.273693 41 H 9.739309 10.091106 8.834738 8.780783 9.025798 42 H 8.661835 8.655739 7.223444 7.065199 7.244844 43 H 6.472008 6.172666 4.690233 4.323813 4.780292 44 H 7.086582 6.777576 5.261015 5.186633 5.042054 31 32 33 34 35 31 H 0.000000 32 H 1.763225 0.000000 33 H 3.024610 2.378213 0.000000 34 O 2.559505 3.059823 2.069195 0.000000 35 H 2.730441 2.940272 2.282896 0.969715 0.000000 36 H 3.774330 3.173727 2.381557 3.941239 4.440577 37 H 5.854804 5.503444 4.206364 5.550715 6.225624 38 H 8.081182 8.153675 6.521604 7.273232 8.105745 39 O 10.448851 10.573867 9.115063 9.853747 10.712383 40 H 10.279192 10.395580 8.765842 9.456431 10.303281 41 H 10.678729 10.813482 9.862163 10.699702 11.554188 42 H 9.211239 9.315987 8.864132 9.774020 10.570960 43 H 6.583898 6.885460 6.886056 7.575896 8.332619 44 H 7.392914 7.283895 7.251532 8.352360 9.023459 36 37 38 39 40 36 H 0.000000 37 H 2.345631 0.000000 38 H 5.200361 3.066392 0.000000 39 O 7.544220 5.294199 2.656749 0.000000 40 H 7.400559 5.163076 2.255788 0.969774 0.000000 41 H 7.865416 5.831634 4.279673 2.580792 3.527096 42 H 6.641217 5.121734 4.934109 4.504233 5.269012 43 H 4.784407 4.241990 5.262340 6.126066 6.572396 44 H 4.914292 4.135687 5.461508 6.127407 6.642376 41 42 43 44 41 H 0.000000 42 H 2.488947 0.000000 43 H 4.972779 2.889694 0.000000 44 H 4.759384 2.497173 1.751821 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 1.581765 2.447393 0.194850 2 6 0 2.469217 1.219351 0.098578 3 6 0 3.845686 1.359974 0.330441 4 6 0 4.723139 0.283924 0.280908 5 6 0 4.212571 -0.982465 -0.015164 6 6 0 2.846966 -1.145006 -0.250967 7 6 0 1.956117 -0.060495 -0.194768 8 6 0 0.469175 -0.260377 -0.506662 9 6 0 -0.396911 0.907620 0.041433 10 6 0 0.195631 2.242623 -0.422736 11 1 0 -0.460072 3.076250 -0.143605 12 1 0 0.264200 2.247737 -1.520721 13 1 0 -0.348799 0.891150 1.141539 14 6 0 -1.847336 0.684511 -0.392998 15 6 0 -2.438149 -0.650042 0.132992 16 6 0 -2.520795 -0.726962 1.674573 17 1 0 -3.037044 -1.645943 1.966623 18 1 0 -3.083146 0.108829 2.102731 19 1 0 -1.531692 -0.729376 2.140537 20 6 0 -1.590128 -1.808284 -0.415419 21 6 0 -0.093731 -1.637680 -0.077732 22 1 0 0.459008 -2.440938 -0.577777 23 1 0 0.073780 -1.778436 0.997581 24 1 0 -1.952014 -2.770132 -0.030961 25 1 0 -1.704652 -1.845161 -1.509384 26 6 0 -3.863729 -0.544291 -0.447236 27 6 0 -4.267690 0.941913 -0.209339 28 6 0 -2.931668 1.732022 -0.065614 29 1 0 -2.811564 2.114081 0.955187 30 1 0 -2.886398 2.597965 -0.733725 31 1 0 -4.872460 1.001651 0.701877 32 1 0 -4.883713 1.323376 -1.031712 33 1 0 -3.804681 -0.736182 -1.531517 34 8 0 -4.738723 -1.494499 0.151957 35 1 0 -5.595099 -1.433820 -0.298912 36 1 0 -1.829662 0.594116 -1.493770 37 1 0 0.368744 -0.216090 -1.605851 38 1 0 2.477655 -2.140004 -0.486113 39 8 0 5.098214 -2.027864 -0.063734 40 1 0 4.611784 -2.839721 -0.275241 41 1 0 5.786769 0.403546 0.460311 42 1 0 4.238406 2.349894 0.556000 43 1 0 1.459029 2.720505 1.254600 44 1 0 2.084903 3.303244 -0.274313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8045538 0.1861131 0.1591111 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 1618.4253905852 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000744 0.000175 0.000050 Ang= 0.09 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) = -850.816075363 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000184057 -0.000099106 -0.000138028 2 6 -0.000253468 -0.000017271 0.000855062 3 6 -0.000065132 -0.000038606 0.000302076 4 6 -0.000666818 0.000047858 -0.000491105 5 6 -0.000017146 -0.000005034 0.000021575 6 6 0.000598882 -0.000016544 -0.000581873 7 6 0.000573062 0.000036577 0.000060295 8 6 -0.000113843 0.000227665 -0.000121632 9 6 -0.000072652 0.000021216 0.000355539 10 6 0.000020581 -0.000117459 -0.000137066 11 1 0.000067822 -0.000027837 0.000013560 12 1 0.000044459 0.000058468 0.000027440 13 1 -0.000034211 -0.000078602 0.000065467 14 6 -0.000472912 -0.000155893 0.000200478 15 6 -0.000096945 -0.000000002 -0.000042754 16 6 -0.000086803 -0.000586111 -0.000133489 17 1 0.000070363 -0.000076667 0.000073295 18 1 0.000100715 0.000030047 0.000077643 19 1 0.000129337 0.000138157 0.000098320 20 6 0.000132136 -0.000074969 0.000007272 21 6 0.000114504 0.000077306 -0.000214760 22 1 -0.000050998 0.000008393 0.000062251 23 1 0.000039862 0.000067065 0.000011243 24 1 -0.000007815 -0.000012076 0.000110789 25 1 -0.000006612 0.000038066 -0.000027087 26 6 -0.000122162 0.000485080 -0.000464526 27 6 -0.000270964 -0.000410596 0.000329260 28 6 0.000140143 0.000347929 -0.000356440 29 1 -0.000012937 -0.000050093 -0.000147531 30 1 0.000024006 -0.000036250 0.000078257 31 1 0.000007039 -0.000088100 0.000107866 32 1 -0.000016538 0.000123864 -0.000146787 33 1 0.000148855 -0.000051425 0.000060451 34 8 -0.000374739 -0.000253307 -0.000030938 35 1 0.000530165 0.000204929 0.000061438 36 1 0.000055361 0.000206989 0.000168484 37 1 0.000046725 -0.000018816 -0.000104428 38 1 -0.000161576 -0.000005365 0.000063309 39 8 0.000062050 -0.000004139 -0.000065317 40 1 -0.000040295 0.000027789 -0.000158018 41 1 0.000055087 -0.000013398 -0.000035388 42 1 -0.000047378 0.000002507 0.000100546 43 1 -0.000085745 0.000026087 0.000016164 44 1 -0.000067522 0.000061676 0.000069087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855062 RMS 0.000208382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734259 RMS 0.000117969 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= -4.33D-05 DEPred=-4.19D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.4270D+00 4.5435D-01 Trust test= 1.03D+00 RLast= 1.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00247 0.00451 0.00496 0.00609 Eigenvalues --- 0.00810 0.01161 0.01358 0.01447 0.01631 Eigenvalues --- 0.01676 0.02007 0.02210 0.02312 0.02516 Eigenvalues --- 0.02734 0.02799 0.02826 0.02845 0.02863 Eigenvalues --- 0.02880 0.03079 0.03256 0.03494 0.03606 Eigenvalues --- 0.03873 0.04032 0.04310 0.04440 0.04497 Eigenvalues --- 0.04653 0.04807 0.04871 0.05036 0.05097 Eigenvalues --- 0.05204 0.05263 0.05379 0.05523 0.05544 Eigenvalues --- 0.05587 0.05660 0.05841 0.05915 0.06232 Eigenvalues --- 0.06898 0.07105 0.07143 0.07242 0.07913 Eigenvalues --- 0.07996 0.08212 0.08342 0.08530 0.09518 Eigenvalues --- 0.09962 0.11127 0.11606 0.11787 0.13339 Eigenvalues --- 0.13811 0.15440 0.15706 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.16070 0.16478 Eigenvalues --- 0.16886 0.18377 0.18727 0.19521 0.21114 Eigenvalues --- 0.22125 0.22468 0.23314 0.24625 0.24856 Eigenvalues --- 0.24910 0.26052 0.26641 0.27109 0.27596 Eigenvalues --- 0.27934 0.28186 0.28283 0.28498 0.28757 Eigenvalues --- 0.28820 0.29626 0.29823 0.30541 0.31745 Eigenvalues --- 0.31815 0.31889 0.31956 0.31967 0.31972 Eigenvalues --- 0.31986 0.31987 0.32008 0.32012 0.32017 Eigenvalues --- 0.32086 0.32099 0.32142 0.32180 0.32202 Eigenvalues --- 0.32464 0.32592 0.32992 0.33278 0.33499 Eigenvalues --- 0.34199 0.44445 0.48171 0.50200 0.52931 Eigenvalues --- 0.53159 0.54217 0.55928 0.56716 0.59299 Eigenvalues --- 0.60303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.52430857D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99690 0.07556 -0.07246 Iteration 1 RMS(Cart)= 0.00532048 RMS(Int)= 0.00002124 Iteration 2 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86898 0.00012 -0.00011 0.00002 -0.00009 2.86889 R2 2.89363 0.00009 -0.00010 0.00015 0.00004 2.89367 R3 2.08104 0.00000 0.00005 0.00017 0.00022 2.08126 R4 2.07504 -0.00011 0.00008 -0.00009 -0.00002 2.07502 R5 2.65115 -0.00034 0.00012 -0.00029 -0.00017 2.65098 R6 2.66400 -0.00073 0.00013 -0.00133 -0.00120 2.66280 R7 2.62547 -0.00064 0.00002 -0.00121 -0.00119 2.62428 R8 2.05716 -0.00009 0.00007 -0.00007 0.00000 2.05715 R9 2.64027 -0.00044 0.00015 -0.00036 -0.00021 2.64006 R10 2.05086 0.00003 0.00000 0.00019 0.00019 2.05104 R11 2.63676 -0.00045 -0.00006 -0.00116 -0.00122 2.63554 R12 2.59077 -0.00022 0.00012 -0.00009 0.00003 2.59081 R13 2.65433 -0.00063 0.00025 -0.00059 -0.00034 2.65399 R14 2.05425 0.00017 -0.00009 0.00049 0.00040 2.05465 R15 2.89580 -0.00002 -0.00002 -0.00056 -0.00058 2.89522 R16 2.93652 -0.00038 0.00026 -0.00050 -0.00024 2.93629 R17 2.92621 -0.00017 0.00017 -0.00037 -0.00019 2.92602 R18 2.08750 0.00001 0.00001 0.00007 0.00008 2.08758 R19 2.89615 0.00020 -0.00018 0.00059 0.00041 2.89656 R20 2.08112 -0.00008 0.00009 -0.00013 -0.00004 2.08108 R21 2.89211 0.00021 -0.00024 0.00069 0.00045 2.89256 R22 2.07250 -0.00002 0.00005 0.00014 0.00019 2.07269 R23 2.07896 -0.00007 0.00006 -0.00003 0.00003 2.07899 R24 2.93167 -0.00025 0.00016 -0.00098 -0.00082 2.93084 R25 2.91547 0.00035 -0.00010 0.00136 0.00126 2.91673 R26 2.08743 -0.00019 0.00008 -0.00033 -0.00025 2.08717 R27 2.92097 -0.00046 0.00034 -0.00110 -0.00076 2.92020 R28 2.90392 -0.00004 -0.00016 -0.00015 -0.00031 2.90361 R29 2.91540 0.00004 0.00004 0.00016 0.00020 2.91560 R30 2.06693 -0.00006 0.00004 -0.00013 -0.00009 2.06683 R31 2.06845 -0.00005 -0.00001 0.00011 0.00010 2.06855 R32 2.06617 0.00019 -0.00002 0.00046 0.00044 2.06661 R33 2.91676 -0.00010 0.00008 -0.00040 -0.00032 2.91644 R34 2.07347 0.00005 -0.00001 0.00025 0.00024 2.07371 R35 2.07976 -0.00003 0.00004 0.00000 0.00003 2.07979 R36 2.07077 0.00006 -0.00002 0.00030 0.00028 2.07106 R37 2.07369 0.00007 0.00002 0.00029 0.00030 2.07399 R38 2.94493 -0.00026 -0.00002 -0.00167 -0.00168 2.94325 R39 2.08382 0.00002 0.00003 0.00027 0.00030 2.08412 R40 2.69082 -0.00014 -0.00007 -0.00063 -0.00070 2.69011 R41 2.94572 0.00008 0.00004 0.00027 0.00031 2.94603 R42 2.06977 -0.00012 0.00007 -0.00018 -0.00011 2.06966 R43 2.07121 0.00001 0.00001 0.00011 0.00012 2.07133 R44 2.07219 -0.00001 -0.00002 0.00023 0.00021 2.07240 R45 2.06861 -0.00001 0.00006 0.00009 0.00015 2.06875 R46 1.83250 -0.00051 0.00012 -0.00066 -0.00054 1.83196 R47 1.83261 -0.00003 0.00001 -0.00006 -0.00005 1.83256 A1 1.97730 -0.00001 -0.00002 -0.00009 -0.00012 1.97718 A2 1.90369 0.00001 -0.00003 -0.00036 -0.00040 1.90329 A3 1.91296 -0.00002 0.00009 0.00032 0.00041 1.91337 A4 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1.21990 0.00002 0.00022 -0.00122 -0.00100 1.21890 D132 -3.07547 -0.00001 0.00049 -0.00103 -0.00054 -3.07601 D133 1.08073 -0.00003 0.00040 -0.00094 -0.00054 1.08019 D134 -0.93452 -0.00001 0.00040 -0.00104 -0.00064 -0.93516 D135 1.17838 0.00000 0.00037 -0.00109 -0.00072 1.17766 D136 -0.94860 -0.00001 0.00027 -0.00099 -0.00072 -0.94932 D137 -2.96386 0.00001 0.00027 -0.00109 -0.00082 -2.96468 D138 0.39413 -0.00012 0.00119 0.00376 0.00495 0.39908 D139 -1.70347 -0.00006 0.00142 0.00692 0.00834 -1.69514 D140 2.52311 -0.00002 0.00137 0.00755 0.00891 2.53202 D141 -1.61725 -0.00003 0.00117 0.00532 0.00650 -1.61075 D142 2.56834 0.00002 0.00140 0.00848 0.00988 2.57822 D143 0.51174 0.00006 0.00135 0.00911 0.01046 0.52220 D144 2.52125 -0.00006 0.00138 0.00470 0.00608 2.52733 D145 0.42365 -0.00001 0.00161 0.00786 0.00947 0.43312 D146 -1.63295 0.00004 0.00156 0.00848 0.01004 -1.62291 D147 -3.06109 -0.00006 -0.00074 -0.01159 -0.01234 -3.07343 D148 1.16339 -0.00020 -0.00091 -0.01236 -0.01326 1.15012 D149 -0.98095 -0.00015 -0.00082 -0.01225 -0.01308 -0.99403 D150 0.11129 0.00006 -0.00190 -0.00574 -0.00765 0.10364 D151 -1.96851 0.00000 -0.00201 -0.00874 -0.01075 -1.97925 D152 2.23179 0.00000 -0.00189 -0.00801 -0.00990 2.22189 D153 2.17611 0.00000 -0.00209 -0.00929 -0.01138 2.16473 D154 0.09631 -0.00006 -0.00219 -0.01229 -0.01448 0.08183 D155 -1.98657 -0.00007 -0.00207 -0.01156 -0.01364 -2.00021 D156 -2.00982 -0.00004 -0.00200 -0.00972 -0.01172 -2.02154 D157 2.19357 -0.00011 -0.00210 -0.01272 -0.01481 2.17875 D158 0.11068 -0.00011 -0.00198 -0.01199 -0.01397 0.09671 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.033367 0.001800 NO RMS Displacement 0.005321 0.001200 NO Predicted change in Energy=-1.299858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035541 0.028373 -0.025328 2 6 0 0.036755 -0.012434 1.492276 3 6 0 1.265873 -0.060802 2.166723 4 6 0 1.354117 -0.078884 3.552506 5 6 0 0.173285 -0.051978 4.298618 6 6 0 -1.059725 -0.006461 3.648458 7 6 0 -1.152556 0.018842 2.247327 8 6 0 -2.522159 0.016704 1.560690 9 6 0 -2.429663 0.497129 0.085909 10 6 0 -1.331254 -0.289306 -0.638294 11 1 0 -1.321525 -0.047679 -1.708124 12 1 0 -1.542196 -1.366119 -0.558831 13 1 0 -2.131397 1.557226 0.083265 14 6 0 -3.814252 0.372124 -0.554601 15 6 0 -4.891913 1.221717 0.168062 16 6 0 -4.613701 2.741116 0.123429 17 1 0 -5.463619 3.279459 0.552440 18 1 0 -4.479270 3.109513 -0.898545 19 1 0 -3.718233 3.012486 0.689520 20 6 0 -4.994918 0.741259 1.623900 21 6 0 -3.627228 0.772857 2.338214 22 1 0 -3.755638 0.330845 3.332827 23 1 0 -3.307255 1.809180 2.506064 24 1 0 -5.720901 1.345766 2.182217 25 1 0 -5.375675 -0.291333 1.631132 26 6 0 -6.110791 0.900372 -0.721614 27 6 0 -5.550546 0.944041 -2.174208 28 6 0 -4.016549 0.695285 -2.050241 29 1 0 -3.451203 1.589150 -2.340179 30 1 0 -3.673381 -0.118005 -2.697732 31 1 0 -5.764885 1.928758 -2.603030 32 1 0 -6.038851 0.200052 -2.814107 33 1 0 -6.438430 -0.126752 -0.489248 34 8 0 -7.183595 1.803839 -0.478043 35 1 0 -7.938287 1.517957 -1.015172 36 1 0 -4.121447 -0.680523 -0.422511 37 1 0 -2.847564 -1.037788 1.510554 38 1 0 -1.963357 0.006158 4.252987 39 8 0 0.285710 -0.075488 5.664793 40 1 0 -0.603548 -0.049077 6.050709 41 1 0 2.309840 -0.118173 4.065409 42 1 0 2.182413 -0.086227 1.579905 43 1 0 0.346409 1.031128 -0.358230 44 1 0 0.796938 -0.661088 -0.413457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518153 0.000000 3 C 2.515304 1.402836 0.000000 4 C 3.814582 2.446304 1.388708 0.000000 5 C 4.326885 2.809939 2.395580 1.397058 0.000000 6 C 3.833735 2.418972 2.758061 2.416834 1.394666 7 C 2.564493 1.409092 2.421082 2.827800 2.443494 8 C 3.009555 2.559994 3.836987 4.359126 3.842705 9 C 2.511840 2.884570 4.277623 5.163921 4.982346 10 C 1.531267 2.547045 3.829544 4.981797 5.166533 11 H 2.163150 3.476885 4.659318 5.902056 6.189945 12 H 2.172208 2.921060 4.125257 5.191213 5.316451 13 H 2.654205 3.024901 4.301192 5.182788 5.066586 14 C 3.901180 4.378110 5.779334 6.616931 6.295558 15 C 5.073586 5.250566 6.599835 7.222113 6.658830 16 C 5.384845 5.575170 6.826067 7.438133 6.938935 17 H 6.414370 6.478732 7.684355 8.170703 7.543673 18 H 5.535292 5.988077 7.242475 8.000384 7.658447 19 H 4.848377 4.888200 6.038919 6.594088 6.128658 20 C 5.341693 5.089510 6.335256 6.685986 5.873131 21 C 4.422269 3.841493 4.966572 5.197477 4.355162 22 H 5.073631 4.229387 5.169987 5.130861 4.063956 23 H 4.555601 3.940615 4.952321 5.136946 4.334895 24 H 6.304395 5.955781 7.126969 7.345965 6.416718 25 H 5.668098 5.421390 6.667096 7.001922 6.161472 26 C 6.246807 6.597488 7.980070 8.657476 8.099340 27 C 6.054792 6.750991 8.143523 9.028621 8.697802 28 C 4.578699 5.429509 6.801355 7.799626 7.643371 29 H 4.466760 5.423895 6.729436 7.784419 7.739757 30 H 4.573759 5.597537 6.932706 8.021392 7.984366 31 H 6.625780 7.361983 8.725850 9.622965 9.317614 32 H 6.686180 7.450039 8.845095 9.760509 9.446957 33 H 6.492425 6.772557 8.149529 8.778488 8.163579 34 O 7.448030 7.701588 9.047938 9.627175 8.965725 35 H 8.171940 8.498865 9.865775 10.476754 9.823374 36 H 4.235662 4.626380 6.009276 6.792976 6.413177 37 H 3.436267 3.061206 4.278484 4.768982 4.227369 38 H 4.722294 3.409151 3.845115 3.391686 2.137920 39 O 5.696564 4.180413 3.632827 2.367121 1.370995 40 H 6.110046 4.603329 4.310479 3.174014 1.916587 41 H 4.682738 3.434983 2.167525 1.085366 2.150264 42 H 2.683088 2.148714 1.088598 2.139458 3.380705 43 H 1.101353 2.146923 2.900536 4.188252 4.784278 44 H 1.098056 2.151848 2.690273 4.047007 4.792035 6 7 8 9 10 6 C 0.000000 7 C 1.404431 0.000000 8 C 2.549122 1.532086 0.000000 9 C 3.849947 2.555678 1.553815 0.000000 10 C 4.304646 2.907525 2.519411 1.532793 0.000000 11 H 5.363135 3.959617 3.482932 2.177921 1.096820 12 H 4.447778 3.153484 2.713834 2.162170 1.100153 13 H 4.037846 2.829827 2.169951 1.101261 2.137886 14 C 5.039490 3.880753 2.504054 1.530675 2.570948 15 C 5.320455 4.444440 3.001200 2.567966 3.951163 16 C 5.710145 4.888890 3.723264 3.131598 4.531902 17 H 6.306892 5.664762 4.507142 4.142934 5.588414 18 H 6.486743 5.524110 4.409489 3.463321 4.640012 19 H 4.993699 4.239265 3.341293 2.889944 4.285159 20 C 4.488170 3.959078 2.577502 3.000924 4.427417 21 C 2.985992 2.588591 1.548383 2.565748 3.906314 22 H 2.735205 2.837550 2.181885 3.511173 4.693829 23 H 3.106929 2.813358 2.173264 2.889428 4.265584 24 H 5.070004 4.757598 3.519183 3.993361 5.467883 25 H 4.772649 4.279094 2.870959 3.418827 4.637634 26 C 6.740411 5.846007 4.343738 3.790171 4.926078 27 C 7.414470 6.304624 4.896994 3.879145 4.656458 28 C 6.458361 5.208563 3.966421 2.668447 3.189643 29 H 6.642960 5.366084 4.307260 2.849905 3.304420 30 H 6.864238 5.552197 4.413345 3.110286 3.123489 31 H 8.060069 6.960412 5.613181 4.517042 5.332643 32 H 8.160826 7.037530 5.616012 4.639459 5.209136 33 H 6.787160 5.954033 4.422669 4.097590 5.111935 34 O 7.603090 6.854727 5.392520 4.962398 6.217462 35 H 8.449137 7.677070 6.182498 5.709589 6.860111 36 H 5.138218 4.053574 2.641389 2.123084 2.825737 37 H 2.971639 2.128933 1.104697 2.135468 2.734405 38 H 1.087273 2.163383 2.749696 4.221733 4.940798 39 O 2.424988 3.708986 4.973559 6.230978 6.510699 40 H 2.445552 3.843402 4.883202 6.261939 6.732758 41 H 3.397101 3.913103 5.444265 6.219156 5.950771 42 H 3.846652 3.402720 4.705736 4.882988 4.160228 43 H 4.371196 3.171836 3.597220 2.861642 2.153261 44 H 4.513855 3.367878 3.920850 3.464360 2.172090 11 12 13 14 15 11 H 0.000000 12 H 1.762911 0.000000 13 H 2.537850 3.050473 0.000000 14 C 2.778585 2.860725 2.154841 0.000000 15 C 4.228369 4.294865 2.782122 1.550936 0.000000 16 C 4.687258 5.173877 2.750463 2.590553 1.545305 17 H 5.773815 6.180120 3.780201 3.521157 2.170000 18 H 4.538131 5.364056 2.980949 2.837930 2.207193 19 H 4.567003 5.046355 2.236823 2.920371 2.203700 20 C 5.021815 4.596373 3.352479 2.505215 1.536526 21 C 4.728890 4.161183 2.817364 2.926422 2.551561 22 H 5.610648 4.787903 3.834295 3.888089 3.478579 23 H 5.015020 4.753055 2.704825 3.419042 2.884876 24 H 6.035805 5.685880 4.163514 3.474688 2.181611 25 H 5.257959 4.543861 4.042080 2.766885 2.159612 26 C 4.980870 5.102503 4.112768 2.362420 1.542870 27 C 4.368679 4.900322 4.142796 2.442321 2.448904 28 C 2.816415 3.549100 2.974658 1.543468 2.442183 29 H 2.759389 3.943491 2.759708 2.191174 2.915805 30 H 2.552546 3.267206 3.594170 2.202970 3.390051 31 H 4.944756 5.732894 4.533923 3.228644 2.990141 32 H 4.851570 5.268687 5.050236 3.175502 3.354489 33 H 5.260668 5.051136 4.659838 2.671976 2.154563 34 O 6.269376 6.471518 5.089262 3.661712 2.451148 35 H 6.834687 7.031083 5.909999 4.304965 3.281494 36 H 3.145291 2.672295 3.037043 1.104483 2.135629 37 H 3.697161 2.468631 3.046990 2.680897 3.329716 38 H 5.995806 5.021365 4.452036 5.164557 5.171135 39 O 7.546117 6.613657 6.297747 7.462634 7.661891 40 H 7.791982 6.804534 6.365919 7.356369 7.389894 41 H 6.820958 6.146474 6.195887 7.686962 8.297582 42 H 4.805226 4.481632 4.852815 6.381707 7.331446 43 H 2.401675 3.058408 2.571229 4.217102 5.268142 44 H 2.557406 2.447397 3.707127 4.727635 6.020477 16 17 18 19 20 16 C 0.000000 17 H 1.093720 0.000000 18 H 1.094632 1.761585 0.000000 19 H 1.093601 1.770998 1.763673 0.000000 20 C 2.529064 2.794667 3.498178 2.767934 0.000000 21 C 3.122891 3.583905 4.081979 2.782519 1.543315 22 H 4.104378 4.397963 5.113624 3.765590 2.150509 23 H 2.872674 3.260103 3.828296 2.217359 2.183318 24 H 2.722407 2.541955 3.760791 3.002795 1.097359 25 H 3.471243 3.731203 4.332271 3.814311 1.100580 26 C 2.518673 2.775266 2.751994 3.489506 2.602291 27 C 3.063706 3.591148 2.732072 3.979544 3.843886 28 C 3.044151 3.942831 2.714592 3.600652 3.802450 29 H 2.957666 3.908223 2.333824 3.358015 4.337729 30 H 4.125254 5.031037 3.781984 4.612532 4.600141 31 H 3.068995 3.445599 2.439725 4.025436 4.457571 32 H 4.137291 4.598617 3.816626 5.056723 4.591144 33 H 3.453936 3.692918 3.805160 4.317844 2.702325 34 O 2.800823 2.489512 3.032322 3.851332 3.215205 35 H 3.720942 3.418228 3.809390 4.790454 4.028819 36 H 3.499712 4.293416 3.836538 3.877823 2.640495 37 H 4.395848 5.138127 5.066196 4.223374 2.790876 38 H 5.617612 6.054781 6.519119 4.981555 4.079564 39 O 7.914809 8.393247 8.713592 7.093694 6.699323 40 H 7.681091 8.057940 8.560961 6.914968 6.285333 41 H 8.464642 9.182130 9.008375 7.585204 7.749780 42 H 7.503489 8.416966 7.793169 6.724019 7.225009 43 H 5.268657 6.296089 5.281932 4.641646 5.704616 44 H 6.413911 7.460258 6.503163 5.924397 6.297857 21 22 23 24 25 21 C 0.000000 22 H 1.095955 0.000000 23 H 1.097508 1.752159 0.000000 24 H 2.176241 2.493236 2.478975 0.000000 25 H 2.165533 2.430513 3.075065 1.761524 0.000000 26 C 3.942954 4.723304 4.370772 2.963549 2.737877 27 C 4.908198 5.824529 5.261726 4.378223 4.004665 28 C 4.406373 5.401695 4.743814 4.608865 4.046375 29 H 4.752334 5.818849 4.853370 5.065849 4.796991 30 H 5.114344 6.047799 5.561257 5.490798 4.654774 31 H 5.506504 6.467210 5.670722 4.820830 4.796710 32 H 5.717555 6.558579 6.193151 5.135854 4.521218 33 H 4.087382 4.692017 4.745944 3.133669 2.377509 34 O 4.652093 5.333229 4.891925 3.070226 3.479503 35 H 5.512314 6.148893 5.824979 3.894836 4.104076 36 H 3.158824 3.906308 3.929132 3.667247 2.437624 37 H 2.138068 2.453250 3.050833 3.793221 2.638765 38 H 2.650028 2.040683 2.847576 4.494638 4.313530 39 O 5.205468 4.683552 5.141881 7.087148 6.954731 40 H 4.858069 4.179341 4.829872 6.564916 6.508805 41 H 6.247072 6.126036 6.139870 8.377489 8.063674 42 H 5.921569 6.205411 5.881053 8.054548 7.561044 43 H 4.809086 5.562471 4.707314 6.585219 6.200703 44 H 5.403808 5.978672 5.609833 7.297068 6.512928 26 27 28 29 30 26 C 0.000000 27 C 1.557501 0.000000 28 C 2.488606 1.558972 0.000000 29 H 3.188663 2.202488 1.096665 0.000000 30 H 3.298955 2.219407 1.094737 1.758290 0.000000 31 H 2.171856 1.095216 2.209912 2.353200 2.927900 32 H 2.207748 1.096098 2.217758 2.974915 2.389593 33 H 1.102871 2.184954 2.996323 3.910727 3.538782 34 O 1.423548 2.506606 3.705519 4.176648 4.576254 35 H 1.951239 2.715521 4.138621 4.679170 4.867937 36 H 2.558551 2.783878 2.133860 3.045996 2.386173 37 H 4.403145 4.981087 4.129084 4.700354 4.386074 38 H 6.538155 7.419999 6.664921 6.941857 7.159056 39 O 9.091409 9.826050 8.867089 8.989723 9.252461 40 H 8.780406 9.649266 8.822020 9.011100 9.271669 41 H 9.739612 10.091917 8.836633 8.782717 9.029895 42 H 8.663001 8.657567 7.226053 7.064812 7.251862 43 H 6.468738 6.170854 4.691598 4.319881 4.790875 44 H 7.088712 6.779915 5.261984 5.179048 5.049416 31 32 33 34 35 31 H 0.000000 32 H 1.762962 0.000000 33 H 3.024378 2.381477 0.000000 34 O 2.558107 3.056103 2.069439 0.000000 35 H 2.722816 2.929317 2.287190 0.969432 0.000000 36 H 3.776759 3.189292 2.383176 3.943589 4.444416 37 H 5.850875 5.515365 4.209930 5.552524 6.231099 38 H 8.071740 8.160334 6.521712 7.270845 8.107949 39 O 10.439522 10.581481 9.115311 9.851742 10.714249 40 H 10.268322 10.401420 8.764868 9.452773 10.304401 41 H 10.670483 10.822645 9.862920 10.698710 11.554797 42 H 9.204165 9.326225 8.865774 9.773924 10.570544 43 H 6.572122 6.891558 6.884177 7.570495 8.324949 44 H 7.386411 7.296074 7.255468 8.352781 9.022997 36 37 38 39 40 36 H 0.000000 37 H 2.342468 0.000000 38 H 5.195109 3.064732 0.000000 39 O 7.539520 5.291609 2.656720 0.000000 40 H 7.394384 5.160055 2.254759 0.969747 0.000000 41 H 7.862513 5.828532 4.279118 2.580108 3.526191 42 H 6.640896 5.119662 4.933691 4.503766 5.267927 43 H 4.784936 4.239603 5.258222 6.124139 6.568391 44 H 4.918432 4.138371 5.462613 6.127757 6.642391 41 42 43 44 41 H 0.000000 42 H 2.488973 0.000000 43 H 4.974387 2.894090 0.000000 44 H 4.758557 2.494693 1.752033 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 1.581021 2.446456 0.199294 2 6 0 2.469018 1.219113 0.099907 3 6 0 3.845761 1.359836 0.329524 4 6 0 4.722468 0.284046 0.278837 5 6 0 4.211429 -0.982325 -0.015975 6 6 0 2.846180 -1.144475 -0.250275 7 6 0 1.955639 -0.059995 -0.193119 8 6 0 0.469176 -0.259842 -0.505810 9 6 0 -0.398099 0.907864 0.040670 10 6 0 0.195910 2.243274 -0.421161 11 1 0 -0.459723 3.077204 -0.142378 12 1 0 0.266799 2.249614 -1.519009 13 1 0 -0.352047 0.890317 1.140827 14 6 0 -1.847769 0.683614 -0.396517 15 6 0 -2.437468 -0.650065 0.131647 16 6 0 -2.513817 -0.724709 1.673259 17 1 0 -3.037043 -1.638856 1.967867 18 1 0 -3.065238 0.117262 2.103655 19 1 0 -1.522298 -0.736511 2.134467 20 6 0 -1.589524 -1.808173 -0.416706 21 6 0 -0.093804 -1.637054 -0.077059 22 1 0 0.459703 -2.440572 -0.576164 23 1 0 0.072588 -1.777182 0.998674 24 1 0 -1.951096 -2.770419 -0.032589 25 1 0 -1.703412 -1.844878 -1.510762 26 6 0 -3.864736 -0.545424 -0.444898 27 6 0 -4.269210 0.939679 -0.206821 28 6 0 -2.933373 1.732362 -0.074205 29 1 0 -2.811818 2.125665 0.942265 30 1 0 -2.890497 2.591458 -0.751379 31 1 0 -4.864244 0.998048 0.710799 32 1 0 -4.895330 1.319687 -1.022296 33 1 0 -3.806867 -0.736874 -1.529482 34 8 0 -4.737930 -1.495892 0.155627 35 1 0 -5.598152 -1.427109 -0.286056 36 1 0 -1.827212 0.589559 -1.496797 37 1 0 0.369951 -0.215357 -1.605143 38 1 0 2.475991 -2.139493 -0.484928 39 8 0 5.096963 -2.027809 -0.065175 40 1 0 4.609008 -2.839345 -0.274261 41 1 0 5.786599 0.403140 0.456210 42 1 0 4.238768 2.349829 0.554259 43 1 0 1.455896 2.714688 1.260130 44 1 0 2.084591 3.304643 -0.265096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8048438 0.1861729 0.1591581 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 1618.6411626344 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 -0.000094 -0.000040 Ang= 0.02 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) = -850.816088455 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000171390 0.000019810 -0.000172811 2 6 -0.000077119 0.000004310 0.000470697 3 6 0.000028517 -0.000019945 -0.000115495 4 6 -0.000373385 0.000011929 -0.000005035 5 6 0.000321418 -0.000026224 0.000246229 6 6 0.000046186 0.000032657 -0.000466423 7 6 0.000350891 -0.000015007 0.000161182 8 6 -0.000205061 0.000119048 -0.000174896 9 6 0.000057805 0.000040237 0.000305071 10 6 -0.000052045 -0.000144164 -0.000157280 11 1 0.000030461 -0.000021283 0.000067508 12 1 0.000027670 0.000066422 0.000020958 13 1 0.000009261 -0.000111733 -0.000039957 14 6 -0.000317491 -0.000188963 0.000116663 15 6 0.000042306 0.000220987 -0.000113204 16 6 -0.000077323 -0.000354005 -0.000094824 17 1 0.000060890 0.000048899 0.000013127 18 1 -0.000005460 0.000036470 0.000063337 19 1 -0.000067567 0.000125766 -0.000062285 20 6 -0.000047675 0.000031672 0.000088017 21 6 0.000124856 -0.000051043 -0.000009033 22 1 -0.000024210 0.000052581 -0.000028327 23 1 -0.000031400 -0.000087641 0.000046718 24 1 0.000006997 -0.000032107 0.000031288 25 1 0.000018748 0.000055763 0.000000833 26 6 0.000012799 0.000004691 -0.000244028 27 6 -0.000072736 -0.000031924 0.000230037 28 6 0.000153878 0.000088316 -0.000308267 29 1 -0.000051739 -0.000088823 0.000031495 30 1 0.000004182 0.000039623 0.000045698 31 1 -0.000021191 -0.000042053 -0.000019947 32 1 0.000053028 0.000048906 -0.000003191 33 1 0.000055179 -0.000014326 0.000069707 34 8 -0.000207284 -0.000100198 0.000106165 35 1 0.000246995 0.000129054 -0.000032228 36 1 0.000057396 0.000133422 -0.000004450 37 1 0.000006040 0.000006136 -0.000036617 38 1 -0.000021122 -0.000031358 0.000019015 39 8 -0.000030884 0.000010843 -0.000116407 40 1 -0.000035800 0.000010297 -0.000024628 41 1 0.000026001 0.000004373 -0.000093247 42 1 -0.000042886 0.000013994 0.000105489 43 1 -0.000053216 -0.000043707 0.000008348 44 1 -0.000097300 0.000048296 0.000075002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470697 RMS 0.000128503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326916 RMS 0.000057754 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= -1.31D-05 DEPred=-1.30D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 1.4270D+00 2.1258D-01 Trust test= 1.01D+00 RLast= 7.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00245 0.00456 0.00491 0.00605 Eigenvalues --- 0.00883 0.01117 0.01345 0.01364 0.01629 Eigenvalues --- 0.01672 0.02013 0.02211 0.02307 0.02536 Eigenvalues --- 0.02734 0.02808 0.02826 0.02848 0.02863 Eigenvalues --- 0.02880 0.03089 0.03333 0.03508 0.03623 Eigenvalues --- 0.03889 0.04048 0.04387 0.04437 0.04503 Eigenvalues --- 0.04683 0.04860 0.04977 0.05044 0.05125 Eigenvalues --- 0.05214 0.05287 0.05381 0.05524 0.05555 Eigenvalues --- 0.05612 0.05685 0.05835 0.05906 0.06213 Eigenvalues --- 0.06913 0.07137 0.07152 0.07277 0.07910 Eigenvalues --- 0.07970 0.08189 0.08345 0.08528 0.09515 Eigenvalues --- 0.09982 0.11131 0.11606 0.11883 0.13505 Eigenvalues --- 0.13856 0.15456 0.15887 0.15962 0.16000 Eigenvalues --- 0.16000 0.16022 0.16061 0.16120 0.16375 Eigenvalues --- 0.16892 0.18534 0.18751 0.19540 0.21144 Eigenvalues --- 0.22150 0.22364 0.23092 0.24627 0.24808 Eigenvalues --- 0.24910 0.26017 0.26548 0.27041 0.27608 Eigenvalues --- 0.27924 0.28173 0.28271 0.28517 0.28762 Eigenvalues --- 0.28919 0.29052 0.29787 0.30525 0.31710 Eigenvalues --- 0.31806 0.31890 0.31953 0.31966 0.31979 Eigenvalues --- 0.31985 0.32002 0.32012 0.32014 0.32024 Eigenvalues --- 0.32086 0.32105 0.32176 0.32186 0.32295 Eigenvalues --- 0.32520 0.32752 0.33088 0.33278 0.33781 Eigenvalues --- 0.34150 0.44502 0.47527 0.50183 0.53078 Eigenvalues --- 0.53166 0.54425 0.55132 0.56708 0.57675 Eigenvalues --- 0.59503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.14410293D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08060 -0.03486 -0.09270 0.04697 Iteration 1 RMS(Cart)= 0.00203774 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86889 0.00012 0.00003 0.00026 0.00028 2.86918 R2 2.89367 0.00006 0.00004 0.00008 0.00013 2.89380 R3 2.08126 -0.00005 0.00002 -0.00009 -0.00007 2.08119 R4 2.07502 -0.00013 -0.00001 -0.00032 -0.00032 2.07470 R5 2.65098 -0.00015 -0.00006 -0.00024 -0.00031 2.65067 R6 2.66280 -0.00029 -0.00019 -0.00061 -0.00080 2.66199 R7 2.62428 -0.00013 -0.00015 -0.00037 -0.00052 2.62376 R8 2.05715 -0.00009 -0.00001 -0.00020 -0.00021 2.05694 R9 2.64006 -0.00023 -0.00007 -0.00034 -0.00041 2.63965 R10 2.05104 -0.00002 0.00004 -0.00002 0.00002 2.05106 R11 2.63554 0.00005 -0.00013 -0.00012 -0.00025 2.63529 R12 2.59081 -0.00015 -0.00002 -0.00019 -0.00021 2.59060 R13 2.65399 -0.00033 -0.00013 -0.00047 -0.00060 2.65339 R14 2.05465 0.00003 0.00010 0.00005 0.00015 2.05480 R15 2.89522 0.00018 -0.00011 0.00061 0.00051 2.89573 R16 2.93629 -0.00016 -0.00010 -0.00055 -0.00065 2.93564 R17 2.92602 -0.00003 -0.00011 -0.00003 -0.00014 2.92588 R18 2.08758 -0.00001 0.00001 0.00002 0.00003 2.08761 R19 2.89656 0.00008 0.00012 0.00017 0.00029 2.89685 R20 2.08108 -0.00010 -0.00004 -0.00022 -0.00026 2.08082 R21 2.89256 0.00014 0.00018 0.00021 0.00039 2.89295 R22 2.07269 -0.00007 0.00002 -0.00013 -0.00011 2.07258 R23 2.07899 -0.00007 -0.00001 -0.00015 -0.00016 2.07883 R24 2.93084 -0.00003 -0.00019 0.00007 -0.00012 2.93072 R25 2.91673 0.00013 0.00017 0.00043 0.00061 2.91734 R26 2.08717 -0.00014 -0.00003 -0.00042 -0.00045 2.08672 R27 2.92020 -0.00016 -0.00022 -0.00033 -0.00055 2.91966 R28 2.90361 0.00012 0.00010 0.00030 0.00040 2.90401 R29 2.91560 -0.00007 -0.00003 -0.00015 -0.00018 2.91542 R30 2.06683 -0.00002 -0.00002 0.00000 -0.00002 2.06682 R31 2.06855 -0.00005 0.00006 -0.00018 -0.00012 2.06844 R32 2.06661 -0.00006 0.00004 -0.00010 -0.00006 2.06654 R33 2.91644 0.00004 -0.00007 0.00023 0.00016 2.91660 R34 2.07371 -0.00001 0.00005 0.00001 0.00005 2.07376 R35 2.07979 -0.00006 0.00000 -0.00012 -0.00012 2.07967 R36 2.07106 -0.00004 0.00006 -0.00011 -0.00005 2.07101 R37 2.07399 -0.00009 0.00003 -0.00020 -0.00017 2.07382 R38 2.94325 -0.00011 -0.00022 -0.00054 -0.00076 2.94249 R39 2.08412 0.00001 0.00005 0.00011 0.00015 2.08428 R40 2.69011 0.00000 -0.00007 -0.00014 -0.00021 2.68990 R41 2.94603 0.00002 0.00001 0.00012 0.00014 2.94617 R42 2.06966 -0.00002 -0.00002 -0.00001 -0.00003 2.06963 R43 2.07133 -0.00006 0.00003 -0.00014 -0.00011 2.07121 R44 2.07240 -0.00011 0.00008 -0.00035 -0.00027 2.07212 R45 2.06875 -0.00006 0.00001 -0.00008 -0.00008 2.06867 R46 1.83196 -0.00021 -0.00011 -0.00034 -0.00045 1.83151 R47 1.83256 0.00002 -0.00001 0.00005 0.00003 1.83259 A1 1.97718 0.00001 0.00000 -0.00028 -0.00028 1.97690 A2 1.90329 0.00002 -0.00006 0.00023 0.00017 1.90346 A3 1.91337 -0.00003 0.00004 -0.00014 -0.00011 1.91326 A4 1.89635 -0.00002 -0.00010 -0.00010 -0.00020 1.89615 A5 1.92535 0.00000 0.00008 -0.00002 0.00005 1.92540 A6 1.84327 0.00002 0.00005 0.00037 0.00042 1.84369 A7 2.07399 0.00000 0.00006 0.00007 0.00013 2.07412 A8 2.13457 -0.00005 -0.00007 -0.00029 -0.00036 2.13421 A9 2.07448 0.00005 0.00001 0.00023 0.00024 2.07472 A10 2.13635 -0.00005 -0.00005 -0.00023 -0.00028 2.13607 A11 2.07068 0.00009 0.00004 0.00041 0.00045 2.07113 A12 2.07615 -0.00004 0.00001 -0.00018 -0.00017 2.07598 A13 2.07028 0.00007 0.00007 0.00032 0.00038 2.07067 A14 2.12703 -0.00013 -0.00004 -0.00058 -0.00062 2.12641 A15 2.08586 0.00007 -0.00003 0.00027 0.00024 2.08609 A16 2.09315 -0.00015 -0.00008 -0.00048 -0.00056 2.09258 A17 2.05166 0.00018 0.00007 0.00056 0.00063 2.05229 A18 2.13838 -0.00003 0.00001 -0.00008 -0.00007 2.13831 A19 2.12246 0.00010 0.00004 0.00040 0.00044 2.12290 A20 2.06684 -0.00006 0.00004 -0.00024 -0.00021 2.06663 A21 2.09388 -0.00005 -0.00008 -0.00016 -0.00023 2.09365 A22 2.06962 -0.00003 0.00001 -0.00023 -0.00022 2.06940 A23 2.11103 0.00007 0.00009 0.00026 0.00035 2.11137 A24 2.10155 -0.00005 -0.00011 -0.00004 -0.00014 2.10141 A25 1.95167 -0.00001 0.00013 0.00001 0.00014 1.95181 A26 1.99574 -0.00003 -0.00016 0.00025 0.00009 1.99583 A27 1.85980 0.00002 -0.00005 -0.00009 -0.00014 1.85966 A28 1.94776 0.00005 0.00001 0.00007 0.00009 1.94785 A29 1.84377 -0.00003 -0.00006 -0.00038 -0.00044 1.84333 A30 1.85325 0.00000 0.00014 0.00007 0.00021 1.85346 A31 1.90971 -0.00002 -0.00002 -0.00011 -0.00014 1.90957 A32 1.89234 0.00003 -0.00016 0.00047 0.00031 1.89265 A33 1.89449 -0.00001 0.00007 -0.00018 -0.00011 1.89438 A34 1.87410 -0.00003 -0.00007 -0.00029 -0.00036 1.87374 A35 1.99172 0.00003 0.00018 0.00008 0.00026 1.99199 A36 1.89927 0.00000 -0.00002 0.00007 0.00005 1.89932 A37 1.92204 -0.00004 0.00002 -0.00057 -0.00055 1.92149 A38 1.91434 -0.00001 -0.00005 -0.00010 -0.00015 1.91419 A39 1.92335 0.00001 -0.00006 0.00002 -0.00004 1.92330 A40 1.93283 0.00003 0.00007 0.00024 0.00031 1.93313 A41 1.90780 0.00002 0.00001 0.00023 0.00024 1.90804 A42 1.86270 0.00000 0.00000 0.00022 0.00023 1.86293 A43 1.97014 0.00002 0.00004 0.00009 0.00013 1.97027 A44 2.10243 -0.00003 -0.00009 -0.00003 -0.00013 2.10230 A45 1.85394 -0.00003 0.00007 -0.00052 -0.00045 1.85349 A46 1.81909 0.00000 -0.00031 0.00066 0.00035 1.81944 A47 1.84741 0.00001 -0.00006 0.00020 0.00014 1.84755 A48 1.85353 0.00004 0.00038 -0.00039 -0.00001 1.85352 A49 1.98237 0.00005 -0.00032 0.00081 0.00049 1.98286 A50 1.89312 -0.00006 0.00019 -0.00015 0.00004 1.89316 A51 1.73772 0.00000 -0.00017 -0.00046 -0.00062 1.73710 A52 1.92504 0.00005 0.00013 0.00025 0.00038 1.92542 A53 1.90748 -0.00007 -0.00001 -0.00050 -0.00051 1.90697 A54 2.01337 0.00003 0.00014 0.00004 0.00017 2.01354 A55 1.90999 0.00004 -0.00008 0.00018 0.00010 1.91009 A56 1.96057 0.00003 -0.00007 0.00047 0.00039 1.96097 A57 1.95676 0.00018 0.00010 0.00085 0.00095 1.95771 A58 1.87129 -0.00005 0.00016 -0.00021 -0.00005 1.87124 A59 1.88716 -0.00012 -0.00004 -0.00079 -0.00083 1.88633 A60 1.87466 -0.00010 -0.00006 -0.00060 -0.00066 1.87400 A61 1.95274 0.00002 0.00004 0.00059 0.00064 1.95338 A62 1.93281 0.00003 0.00011 0.00038 0.00050 1.93331 A63 1.89948 -0.00002 -0.00001 -0.00043 -0.00044 1.89904 A64 1.91720 0.00000 -0.00010 0.00004 -0.00007 1.91714 A65 1.89944 -0.00003 -0.00001 -0.00037 -0.00038 1.89906 A66 1.85941 0.00000 -0.00004 -0.00028 -0.00031 1.85909 A67 1.97149 -0.00001 -0.00008 0.00060 0.00052 1.97201 A68 1.92025 0.00003 -0.00001 0.00021 0.00020 1.92044 A69 1.90694 0.00001 0.00005 0.00002 0.00006 1.90700 A70 1.88384 -0.00002 -0.00001 -0.00052 -0.00054 1.88330 A71 1.92675 0.00001 0.00008 0.00010 0.00018 1.92693 A72 1.85063 -0.00002 -0.00001 -0.00047 -0.00049 1.85014 A73 1.82119 0.00001 -0.00017 -0.00007 -0.00024 1.82095 A74 1.88302 -0.00002 -0.00005 -0.00043 -0.00048 1.88254 A75 1.94390 -0.00004 0.00007 -0.00017 -0.00010 1.94380 A76 1.90654 0.00000 0.00000 0.00020 0.00019 1.90673 A77 1.99639 0.00002 -0.00003 0.00014 0.00011 1.99650 A78 1.90831 0.00002 0.00016 0.00028 0.00044 1.90875 A79 1.84971 0.00006 -0.00012 0.00032 0.00021 1.84992 A80 1.89651 -0.00002 -0.00020 -0.00023 -0.00044 1.89607 A81 1.94464 0.00001 0.00028 0.00050 0.00077 1.94541 A82 1.94676 0.00000 -0.00019 -0.00013 -0.00032 1.94644 A83 1.95678 -0.00004 0.00026 -0.00009 0.00016 1.95695 A84 1.86974 -0.00001 -0.00003 -0.00036 -0.00039 1.86935 A85 1.81257 -0.00010 -0.00006 -0.00053 -0.00058 1.81200 A86 1.93829 0.00002 0.00036 0.00027 0.00062 1.93891 A87 1.95681 0.00002 -0.00026 -0.00027 -0.00053 1.95628 A88 1.93497 0.00003 -0.00001 0.00028 0.00026 1.93523 A89 1.96055 0.00004 -0.00002 0.00026 0.00023 1.96078 A90 1.86247 -0.00002 0.00001 0.00000 0.00002 1.86249 A91 1.88044 -0.00009 -0.00013 -0.00037 -0.00050 1.87994 A92 1.89747 -0.00007 -0.00023 -0.00034 -0.00056 1.89691 D1 2.87722 -0.00002 -0.00025 -0.00184 -0.00208 2.87514 D2 -0.28308 -0.00001 -0.00033 -0.00142 -0.00175 -0.28483 D3 -1.29186 -0.00003 -0.00042 -0.00199 -0.00240 -1.29426 D4 1.83102 -0.00001 -0.00050 -0.00157 -0.00207 1.82895 D5 0.71837 0.00000 -0.00037 -0.00150 -0.00187 0.71650 D6 -2.44193 0.00001 -0.00046 -0.00108 -0.00154 -2.44347 D7 0.81117 0.00002 0.00013 0.00195 0.00208 0.81325 D8 2.94257 0.00002 0.00021 0.00180 0.00201 2.94458 D9 -1.29488 0.00002 0.00015 0.00202 0.00217 -1.29271 D10 -1.30685 0.00000 0.00029 0.00191 0.00220 -1.30465 D11 0.82456 0.00000 0.00036 0.00177 0.00213 0.82668 D12 2.87029 0.00000 0.00030 0.00199 0.00229 2.87258 D13 2.96344 -0.00001 0.00024 0.00154 0.00178 2.96522 D14 -1.18834 -0.00001 0.00031 0.00140 0.00171 -1.18664 D15 0.85739 -0.00001 0.00025 0.00162 0.00187 0.85926 D16 3.12342 0.00003 -0.00015 0.00038 0.00023 3.12364 D17 -0.01950 0.00002 -0.00012 0.00045 0.00033 -0.01917 D18 -0.00012 0.00001 -0.00007 -0.00002 -0.00009 -0.00021 D19 3.14015 0.00001 -0.00003 0.00005 0.00001 3.14016 D20 -3.12835 -0.00004 0.00017 -0.00062 -0.00044 -3.12880 D21 0.06080 -0.00004 0.00024 -0.00032 -0.00008 0.06072 D22 -0.00548 -0.00002 0.00009 -0.00020 -0.00011 -0.00559 D23 -3.09950 -0.00002 0.00015 0.00010 0.00025 -3.09926 D24 0.00353 0.00000 -0.00001 0.00018 0.00017 0.00370 D25 3.13964 0.00000 -0.00001 -0.00001 -0.00002 3.13961 D26 -3.13674 0.00001 -0.00004 0.00011 0.00006 -3.13667 D27 -0.00063 0.00000 -0.00004 -0.00008 -0.00012 -0.00076 D28 -0.00123 -0.00001 0.00007 -0.00011 -0.00004 -0.00127 D29 3.13754 0.00000 0.00006 -0.00010 -0.00004 3.13751 D30 -3.13747 -0.00001 0.00006 0.00008 0.00014 -3.13732 D31 0.00131 0.00000 0.00006 0.00009 0.00015 0.00146 D32 -0.00451 0.00000 -0.00005 -0.00011 -0.00016 -0.00467 D33 3.13369 0.00000 -0.00003 -0.00041 -0.00044 3.13325 D34 3.14005 -0.00001 -0.00004 -0.00013 -0.00017 3.13988 D35 -0.00494 -0.00001 -0.00002 -0.00043 -0.00044 -0.00538 D36 3.13769 -0.00001 -0.00014 -0.00049 -0.00064 3.13706 D37 -0.00680 0.00000 -0.00015 -0.00048 -0.00063 -0.00743 D38 0.00786 0.00001 -0.00003 0.00027 0.00024 0.00810 D39 3.10216 0.00002 -0.00009 -0.00002 -0.00011 3.10205 D40 -3.13028 0.00002 -0.00005 0.00057 0.00052 -3.12977 D41 -0.03599 0.00003 -0.00011 0.00029 0.00017 -0.03581 D42 -0.36686 0.00002 0.00002 0.00125 0.00127 -0.36559 D43 -2.60185 -0.00002 0.00002 0.00093 0.00095 -2.60089 D44 1.63962 -0.00001 -0.00002 0.00076 0.00074 1.64036 D45 2.82317 0.00002 0.00008 0.00156 0.00164 2.82481 D46 0.58818 -0.00002 0.00009 0.00123 0.00132 0.58950 D47 -1.45354 -0.00002 0.00004 0.00106 0.00110 -1.45244 D48 0.88903 -0.00001 -0.00026 -0.00057 -0.00083 0.88821 D49 -1.14990 0.00002 -0.00007 -0.00042 -0.00049 -1.15039 D50 3.07274 0.00001 0.00000 -0.00066 -0.00066 3.07208 D51 -3.13385 -0.00001 -0.00036 -0.00016 -0.00052 -3.13436 D52 1.11041 0.00001 -0.00017 -0.00001 -0.00018 1.11023 D53 -0.95014 0.00000 -0.00010 -0.00025 -0.00035 -0.95049 D54 -1.12726 -0.00001 -0.00022 -0.00025 -0.00047 -1.12773 D55 3.11700 0.00002 -0.00004 -0.00010 -0.00014 3.11686 D56 1.05645 0.00001 0.00004 -0.00034 -0.00031 1.05614 D57 -3.13378 0.00001 0.00032 -0.00082 -0.00050 -3.13428 D58 -1.02741 -0.00001 0.00023 -0.00093 -0.00070 -1.02811 D59 0.99755 -0.00001 0.00024 -0.00138 -0.00114 0.99640 D60 0.91244 0.00000 0.00026 -0.00111 -0.00085 0.91159 D61 3.01880 -0.00002 0.00018 -0.00122 -0.00104 3.01776 D62 -1.23942 -0.00002 0.00018 -0.00167 -0.00149 -1.24091 D63 -1.08830 0.00001 0.00025 -0.00074 -0.00049 -1.08879 D64 1.01806 0.00000 0.00017 -0.00086 -0.00069 1.01738 D65 3.04302 -0.00001 0.00017 -0.00130 -0.00113 3.04190 D66 -1.13097 -0.00002 0.00021 -0.00107 -0.00087 -1.13184 D67 3.03179 0.00000 0.00020 -0.00072 -0.00051 3.03128 D68 0.98440 -0.00002 0.00015 -0.00127 -0.00111 0.98328 D69 0.91945 -0.00001 -0.00003 -0.00074 -0.00078 0.91868 D70 -1.20098 0.00002 -0.00004 -0.00039 -0.00042 -1.20140 D71 3.03482 -0.00001 -0.00009 -0.00094 -0.00102 3.03379 D72 3.02598 -0.00001 0.00000 -0.00081 -0.00081 3.02517 D73 0.90555 0.00001 0.00000 -0.00045 -0.00045 0.90510 D74 -1.14185 -0.00002 -0.00005 -0.00100 -0.00105 -1.14290 D75 1.04564 0.00002 -0.00032 0.00111 0.00079 1.04643 D76 -3.07520 0.00002 -0.00083 0.00214 0.00131 -3.07389 D77 -0.97132 0.00002 -0.00032 0.00114 0.00082 -0.97050 D78 -3.10295 0.00001 -0.00018 0.00088 0.00071 -3.10224 D79 -0.94060 0.00000 -0.00068 0.00191 0.00123 -0.93937 D80 1.16328 0.00001 -0.00017 0.00091 0.00074 1.16402 D81 -1.01051 -0.00001 -0.00016 0.00061 0.00045 -1.01006 D82 1.15183 -0.00001 -0.00067 0.00164 0.00097 1.15281 D83 -3.02747 -0.00001 -0.00016 0.00064 0.00048 -3.02699 D84 1.09520 0.00007 0.00058 0.00078 0.00136 1.09656 D85 -1.05177 0.00002 0.00049 0.00001 0.00051 -1.05127 D86 3.12059 0.00000 0.00035 0.00026 0.00060 3.12119 D87 -1.21607 0.00009 0.00093 0.00022 0.00115 -1.21491 D88 2.92014 0.00004 0.00084 -0.00054 0.00030 2.92044 D89 0.80932 0.00003 0.00069 -0.00030 0.00040 0.80972 D90 3.11607 0.00005 0.00065 0.00032 0.00097 3.11704 D91 0.96909 0.00000 0.00056 -0.00044 0.00012 0.96921 D92 -1.14173 -0.00001 0.00042 -0.00020 0.00021 -1.14152 D93 -2.80137 -0.00001 -0.00002 0.00082 0.00080 -2.80057 D94 -0.72074 -0.00002 0.00011 0.00098 0.00109 -0.71965 D95 1.36107 -0.00001 0.00019 0.00099 0.00118 1.36225 D96 -0.56889 0.00000 -0.00033 0.00155 0.00121 -0.56768 D97 1.51174 -0.00001 -0.00021 0.00170 0.00150 1.51324 D98 -2.68964 -0.00001 -0.00012 0.00171 0.00158 -2.68805 D99 1.37773 0.00002 -0.00038 0.00189 0.00151 1.37924 D100 -2.82483 0.00001 -0.00025 0.00204 0.00179 -2.82303 D101 -0.74301 0.00001 -0.00017 0.00205 0.00188 -0.74113 D102 3.03371 0.00000 -0.00112 0.00145 0.00034 3.03405 D103 0.95739 0.00002 -0.00122 0.00130 0.00009 0.95748 D104 -1.15568 0.00000 -0.00115 0.00113 -0.00003 -1.15570 D105 -1.12012 0.00000 -0.00100 0.00202 0.00102 -1.11910 D106 3.08674 0.00001 -0.00110 0.00187 0.00077 3.08751 D107 0.97368 -0.00001 -0.00103 0.00169 0.00066 0.97433 D108 1.11083 0.00002 -0.00074 0.00187 0.00114 1.11197 D109 -0.96550 0.00003 -0.00084 0.00172 0.00089 -0.96461 D110 -3.07856 0.00001 -0.00077 0.00155 0.00077 -3.07779 D111 0.95697 -0.00002 -0.00021 -0.00158 -0.00179 0.95518 D112 3.10221 0.00002 -0.00024 -0.00083 -0.00107 3.10114 D113 -1.14261 0.00002 -0.00022 -0.00121 -0.00143 -1.14404 D114 -1.22425 -0.00007 -0.00003 -0.00266 -0.00269 -1.22694 D115 0.92098 -0.00004 -0.00005 -0.00191 -0.00197 0.91902 D116 2.95935 -0.00003 -0.00004 -0.00229 -0.00233 2.95703 D117 2.88762 -0.00004 -0.00023 -0.00222 -0.00244 2.88518 D118 -1.25033 0.00000 -0.00025 -0.00147 -0.00172 -1.25205 D119 0.78804 0.00000 -0.00023 -0.00184 -0.00208 0.78596 D120 -0.73248 -0.00003 -0.00087 -0.00093 -0.00181 -0.73428 D121 1.29382 -0.00003 -0.00098 -0.00093 -0.00191 1.29190 D122 -2.89495 -0.00004 -0.00077 -0.00096 -0.00173 -2.89668 D123 1.34904 0.00000 -0.00132 -0.00044 -0.00176 1.34727 D124 -2.90785 0.00000 -0.00143 -0.00044 -0.00187 -2.90972 D125 -0.81344 -0.00001 -0.00122 -0.00047 -0.00169 -0.81512 D126 -2.75370 0.00003 -0.00105 -0.00049 -0.00155 -2.75524 D127 -0.72740 0.00003 -0.00116 -0.00049 -0.00165 -0.72906 D128 1.36701 0.00002 -0.00095 -0.00052 -0.00147 1.36554 D129 -0.92195 0.00003 -0.00004 0.00198 0.00193 -0.92001 D130 -3.04893 0.00001 0.00004 0.00169 0.00173 -3.04720 D131 1.21890 0.00005 0.00002 0.00250 0.00252 1.22142 D132 -3.07601 -0.00003 -0.00014 0.00104 0.00090 -3.07511 D133 1.08019 -0.00004 -0.00006 0.00076 0.00070 1.08089 D134 -0.93516 -0.00001 -0.00008 0.00156 0.00149 -0.93368 D135 1.17766 0.00000 -0.00003 0.00157 0.00153 1.17919 D136 -0.94932 -0.00002 0.00005 0.00128 0.00133 -0.94800 D137 -2.96468 0.00002 0.00003 0.00209 0.00212 -2.96256 D138 0.39908 0.00001 0.00059 0.00211 0.00270 0.40178 D139 -1.69514 -0.00001 0.00099 0.00220 0.00320 -1.69194 D140 2.53202 0.00000 0.00099 0.00250 0.00349 2.53552 D141 -1.61075 0.00003 0.00074 0.00255 0.00329 -1.60746 D142 2.57822 0.00000 0.00114 0.00264 0.00378 2.58200 D143 0.52220 0.00002 0.00114 0.00294 0.00408 0.52627 D144 2.52733 -0.00002 0.00055 0.00193 0.00248 2.52981 D145 0.43312 -0.00004 0.00095 0.00202 0.00297 0.43609 D146 -1.62291 -0.00003 0.00095 0.00232 0.00327 -1.61964 D147 -3.07343 -0.00009 -0.00123 -0.00847 -0.00970 -3.08313 D148 1.15012 -0.00009 -0.00105 -0.00834 -0.00940 1.14073 D149 -0.99403 -0.00012 -0.00115 -0.00892 -0.01007 -1.00409 D150 0.10364 0.00000 -0.00016 -0.00225 -0.00241 0.10123 D151 -1.97925 0.00001 -0.00054 -0.00240 -0.00295 -1.98220 D152 2.22189 -0.00001 -0.00053 -0.00277 -0.00330 2.21859 D153 2.16473 0.00001 -0.00058 -0.00241 -0.00298 2.16175 D154 0.08183 0.00003 -0.00096 -0.00256 -0.00352 0.07831 D155 -2.00021 0.00000 -0.00095 -0.00292 -0.00387 -2.00408 D156 -2.02154 -0.00003 -0.00057 -0.00302 -0.00360 -2.02513 D157 2.17875 -0.00001 -0.00096 -0.00317 -0.00413 2.17462 D158 0.09671 -0.00004 -0.00095 -0.00354 -0.00449 0.09223 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.010597 0.001800 NO RMS Displacement 0.002037 0.001200 NO Predicted change in Energy=-3.621701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035544 0.030792 -0.025029 2 6 0 0.037150 -0.011451 1.492686 3 6 0 1.266209 -0.060731 2.166839 4 6 0 1.354224 -0.080384 3.552341 5 6 0 0.173747 -0.054394 4.298640 6 6 0 -1.058931 -0.008140 3.648184 7 6 0 -1.151883 0.019004 2.247414 8 6 0 -2.521891 0.017495 1.560985 9 6 0 -2.429726 0.497539 0.086419 10 6 0 -1.331014 -0.288906 -0.637642 11 1 0 -1.321450 -0.048213 -1.707623 12 1 0 -1.540829 -1.365767 -0.557016 13 1 0 -2.131485 1.557498 0.083170 14 6 0 -3.814650 0.372136 -0.553783 15 6 0 -4.892129 1.222469 0.168144 16 6 0 -4.615487 2.741778 0.120792 17 1 0 -5.465375 3.280075 0.549897 18 1 0 -4.482275 3.109016 -0.901692 19 1 0 -3.720014 3.015948 0.685459 20 6 0 -4.994565 0.743880 1.624861 21 6 0 -3.626521 0.773890 2.338749 22 1 0 -3.755565 0.331497 3.333082 23 1 0 -3.305751 1.809690 2.507721 24 1 0 -5.719564 1.349441 2.183369 25 1 0 -5.376561 -0.288178 1.633196 26 6 0 -6.110698 0.899104 -0.721055 27 6 0 -5.550802 0.943618 -2.173326 28 6 0 -4.016907 0.693382 -2.050173 29 1 0 -3.450640 1.585798 -2.342222 30 1 0 -3.675031 -0.121707 -2.696013 31 1 0 -5.764093 1.929221 -2.600595 32 1 0 -6.039941 0.201504 -2.814660 33 1 0 -6.436177 -0.128684 -0.488202 34 8 0 -7.184678 1.800920 -0.477209 35 1 0 -7.935845 1.518755 -1.020780 36 1 0 -4.121502 -0.680201 -0.420413 37 1 0 -2.847484 -1.036947 1.510635 38 1 0 -1.962717 0.003336 4.252646 39 8 0 0.285617 -0.079485 5.664721 40 1 0 -0.604008 -0.052936 6.049828 41 1 0 2.310191 -0.120397 4.064754 42 1 0 2.182843 -0.085515 1.580349 43 1 0 0.344138 1.034448 -0.357207 44 1 0 0.797898 -0.656976 -0.413798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518303 0.000000 3 C 2.515392 1.402674 0.000000 4 C 3.814295 2.445734 1.388434 0.000000 5 C 4.326715 2.809605 2.395431 1.396841 0.000000 6 C 3.832998 2.418175 2.757430 2.416138 1.394534 7 C 2.564004 1.408667 2.420748 2.827240 2.443401 8 C 3.009333 2.560116 3.837040 4.358824 3.842705 9 C 2.511539 2.884811 4.277820 5.163806 4.982520 10 C 1.531333 2.546989 3.829196 4.980958 5.165867 11 H 2.163053 3.476942 4.659140 5.901482 6.189576 12 H 2.172173 2.919841 4.123344 5.188483 5.313837 13 H 2.653027 3.025113 4.301704 5.183432 5.067787 14 C 3.901293 4.378531 5.779643 6.616818 6.295653 15 C 5.073398 5.251167 6.600492 7.222682 6.659915 16 C 5.385424 5.577579 6.828961 7.441611 6.943324 17 H 6.414709 6.480800 7.686983 8.174001 7.547943 18 H 5.536668 5.991291 7.246257 8.004712 7.663495 19 H 4.849759 4.892141 6.043414 6.599559 6.135426 20 C 5.341594 5.089809 6.335490 6.685934 5.873481 21 C 4.421579 3.841233 4.966382 5.197155 4.355372 22 H 5.073444 4.229581 5.170317 5.131049 4.064567 23 H 4.554508 3.939775 4.951513 5.136047 4.334640 24 H 6.303738 5.955570 7.126701 7.345540 6.416870 25 H 5.669420 5.422600 6.668050 7.002125 6.161587 26 C 6.246175 6.597408 7.979973 8.657157 8.099428 27 C 6.054394 6.751074 8.143548 9.028357 8.697863 28 C 4.578492 5.429919 6.801705 7.799739 7.643832 29 H 4.465524 5.424242 6.729884 7.785162 7.741282 30 H 4.574471 5.598004 6.933030 8.021038 7.983909 31 H 6.623697 7.360406 8.724304 9.621204 9.316228 32 H 6.687503 7.451819 8.846689 9.761753 9.448514 33 H 6.490234 6.770644 8.147429 8.776028 8.161524 34 O 7.447780 7.701946 9.048437 9.627535 8.966456 35 H 8.169981 8.498687 9.865773 10.477407 9.825298 36 H 4.235903 4.626183 6.008747 6.791622 6.411728 37 H 3.436594 3.061548 4.278559 4.768430 4.226844 38 H 4.721472 3.408381 3.844562 3.391096 2.137738 39 O 5.696310 4.179981 3.632780 2.367292 1.370884 40 H 6.109003 4.602211 4.309916 3.173778 1.916132 41 H 4.682222 3.434256 2.166920 1.085376 2.150221 42 H 2.683590 2.148760 1.088486 2.139016 3.380317 43 H 1.101317 2.147149 2.901799 4.188996 4.784508 44 H 1.097884 2.151772 2.689705 4.046260 4.791633 6 7 8 9 10 6 C 0.000000 7 C 1.404112 0.000000 8 C 2.548982 1.532354 0.000000 9 C 3.849800 2.555735 1.553474 0.000000 10 C 4.303622 2.906965 2.519133 1.532948 0.000000 11 H 5.362387 3.959242 3.482697 2.178235 1.096760 12 H 4.445119 3.151777 2.713268 2.162418 1.100070 13 H 4.038677 2.830289 2.169784 1.101123 2.137646 14 C 5.039357 3.880945 2.503845 1.530881 2.571470 15 C 5.321511 4.445349 3.001666 2.568196 3.951593 16 C 5.714336 4.892093 3.725456 3.132945 4.532994 17 H 6.310981 5.667659 4.508972 4.143970 5.589349 18 H 6.491326 5.527799 4.411960 3.465420 4.641772 19 H 5.000421 4.244606 3.345559 2.892417 4.287188 20 C 4.488718 3.959700 2.577952 3.000981 4.427999 21 C 2.986421 2.588828 1.548308 2.565479 3.906123 22 H 2.736143 2.838219 2.181944 3.510875 4.693613 23 H 3.106985 2.813087 2.173179 2.889959 4.265794 24 H 5.070523 4.757927 3.519453 3.993240 5.468241 25 H 4.772895 4.280131 2.871897 3.419606 4.639306 26 C 6.740452 5.846044 4.343326 3.789832 4.925820 27 C 7.414359 6.304628 4.896640 3.878988 4.656614 28 C 6.458562 5.208877 3.966404 2.668805 3.189695 29 H 6.644235 5.366925 4.307803 2.850415 3.303471 30 H 6.863360 5.551896 4.412612 3.110656 3.123982 31 H 8.058483 6.958779 5.611178 4.515281 5.331553 32 H 8.162276 7.039247 5.617544 4.640856 5.210940 33 H 6.785204 5.952241 4.420653 4.095607 5.109863 34 O 7.603706 6.855174 5.392256 4.962464 6.217596 35 H 8.451187 7.678051 6.183056 5.708425 6.858442 36 H 5.136584 4.052755 2.640355 2.122747 2.826151 37 H 2.970939 2.129069 1.104714 2.134844 2.733925 38 H 1.087352 2.163018 2.749166 4.221348 4.939572 39 O 2.424732 3.708651 4.973143 6.230851 6.509773 40 H 2.444761 3.842355 4.881900 6.260872 6.731009 41 H 3.396632 3.912558 5.443977 6.218988 5.949731 42 H 3.845910 3.402396 4.705901 4.883397 4.160293 43 H 4.370211 3.170688 3.595521 2.859965 2.153147 44 H 4.513147 3.367588 3.921183 3.464199 2.172060 11 12 13 14 15 11 H 0.000000 12 H 1.762944 0.000000 13 H 2.537993 3.050277 0.000000 14 C 2.779224 2.861918 2.154957 0.000000 15 C 4.228816 4.296048 2.782197 1.550873 0.000000 16 C 4.688052 5.175410 2.752127 2.590675 1.545016 17 H 5.774601 6.181518 3.781525 3.521238 2.169814 18 H 4.539652 5.366059 2.983853 2.838534 2.207168 19 H 4.568264 5.048962 2.239030 2.921373 2.204095 20 C 5.022414 4.597770 3.352016 2.505371 1.536738 21 C 4.728883 4.160973 2.817235 2.926353 2.552354 22 H 5.610509 4.787340 3.834402 3.887527 3.478856 23 H 5.015813 4.753008 2.705725 3.420285 2.887048 24 H 6.036279 5.687168 4.162744 3.475029 2.182179 25 H 5.259523 4.546544 4.042229 2.767392 2.159422 26 C 4.980725 5.102965 4.112712 2.361676 1.542774 27 C 4.368985 4.901591 4.142506 2.442076 2.448283 28 C 2.816521 3.549728 2.975344 1.543790 2.442719 29 H 2.757927 3.942851 2.761068 2.191801 2.917505 30 H 2.553755 3.267692 3.595293 2.202845 3.389916 31 H 4.944160 5.733159 4.531735 3.227117 2.987597 32 H 4.853045 5.272124 5.050957 3.176885 3.355139 33 H 5.258697 5.049707 4.658332 2.669743 2.154180 34 O 6.269821 6.472040 5.089994 3.661199 2.450891 35 H 6.832083 7.030773 5.908536 4.303146 3.281087 36 H 3.145888 2.673674 3.036620 1.104246 2.135514 37 H 3.696426 2.467925 3.046548 2.680065 3.329837 38 H 5.994888 5.018493 4.452912 5.164052 5.172127 39 O 7.545536 6.610631 6.298873 7.462302 7.662669 40 H 7.790558 6.800849 6.366136 7.355038 7.389780 41 H 6.820144 6.143457 6.196517 7.686816 8.298209 42 H 4.805436 4.480302 4.853293 6.382310 7.332146 43 H 2.402075 3.058440 2.568311 4.215782 5.265912 44 H 2.556601 2.447966 3.705692 4.728029 6.020579 16 17 18 19 20 16 C 0.000000 17 H 1.093712 0.000000 18 H 1.094569 1.761494 0.000000 19 H 1.093568 1.770431 1.763166 0.000000 20 C 2.529332 2.794547 3.498540 2.769341 0.000000 21 C 3.125695 3.586410 4.084800 2.787281 1.543399 22 H 4.107034 4.400418 5.116252 3.770603 2.150163 23 H 2.877782 3.264825 3.833609 2.224255 2.183458 24 H 2.722465 2.541691 3.760930 3.003195 1.097387 25 H 3.470912 3.730127 4.332012 3.815705 1.100515 26 C 2.517898 2.775029 2.751018 3.489224 2.602531 27 C 3.061236 3.589188 2.729056 3.977309 3.843893 28 C 3.044226 3.943274 2.714934 3.600853 3.803188 29 H 2.959661 3.910765 2.336576 3.359277 4.339386 30 H 4.125336 5.031241 3.782697 4.613162 4.600040 31 H 3.063575 3.440878 2.433361 4.019625 4.455523 32 H 4.135086 4.596517 3.813055 5.055095 4.593073 33 H 3.453309 3.693203 3.804130 4.317840 2.702711 34 O 2.800636 2.489749 3.032207 3.851232 3.214440 35 H 3.718030 3.416503 3.803978 4.788117 4.031249 36 H 3.499552 4.293167 3.836659 3.878875 2.640718 37 H 4.397302 5.139363 5.067630 4.227077 2.791836 38 H 5.622142 6.059372 6.523851 4.988863 4.079922 39 O 7.919312 8.397737 8.718780 7.100693 6.699159 40 H 7.684781 8.061705 8.565193 6.921272 6.284286 41 H 8.468288 9.185687 9.012896 7.590762 7.749807 42 H 7.506076 8.419279 7.796753 6.727824 7.225307 43 H 5.267005 6.294134 5.281530 4.640132 5.702173 44 H 6.414207 7.460407 6.503919 5.925391 6.298504 21 22 23 24 25 21 C 0.000000 22 H 1.095930 0.000000 23 H 1.097418 1.751744 0.000000 24 H 2.176287 2.493058 2.478614 0.000000 25 H 2.165278 2.429246 3.074751 1.761288 0.000000 26 C 3.943249 4.722802 4.372859 2.965041 2.736986 27 C 4.908205 5.823924 5.263319 4.378808 4.004658 28 C 4.406985 5.401731 4.746186 4.610025 4.047138 29 H 4.754115 5.820251 4.857269 5.068022 4.798427 30 H 5.114028 6.046641 5.562869 5.491153 4.654564 31 H 5.504646 6.464939 5.670329 4.819175 4.795000 32 H 5.719252 6.559725 6.195950 5.138161 4.523636 33 H 4.086619 4.690379 4.746833 3.136189 2.376669 34 O 4.652407 5.332573 4.894483 3.070679 3.476697 35 H 5.514664 6.151457 5.828613 3.899633 4.105913 36 H 3.157905 3.904634 3.929246 3.667823 2.438476 37 H 2.138177 2.453276 3.050824 3.794240 2.640437 38 H 2.650472 2.041469 2.848055 4.495309 4.312868 39 O 5.205302 4.683653 5.141357 7.086878 6.953920 40 H 4.857092 4.178614 4.828593 6.563922 6.506861 41 H 6.246871 6.126414 6.139087 8.377171 8.063918 42 H 5.921356 6.205696 5.880176 8.054238 7.562304 43 H 4.806475 5.560570 4.704306 6.581962 6.199793 44 H 5.403645 5.979149 5.608890 7.297143 6.515377 26 27 28 29 30 26 C 0.000000 27 C 1.557098 0.000000 28 C 2.488541 1.559044 0.000000 29 H 3.189928 2.202635 1.096521 0.000000 30 H 3.297724 2.219602 1.094695 1.758151 0.000000 31 H 2.171163 1.095201 2.209733 2.353032 2.929093 32 H 2.207902 1.096038 2.217893 2.973878 2.389841 33 H 1.102953 2.184802 2.994731 3.910278 3.535308 34 O 1.423435 2.506258 3.706161 4.179424 4.575719 35 H 1.950631 2.710641 4.135089 4.676298 4.863338 36 H 2.557634 2.784311 2.133960 3.046007 2.385290 37 H 4.401966 4.980174 4.128068 4.699691 4.383879 38 H 6.538031 7.419676 6.664937 6.943369 7.157620 39 O 9.091129 9.825757 8.867279 8.991324 9.251508 40 H 8.779230 9.648013 8.821275 9.011951 9.269609 41 H 9.739339 10.091629 8.836670 8.783371 9.029444 42 H 8.663068 8.657855 7.226636 7.065124 7.252811 43 H 6.466499 6.169024 4.690541 4.317940 4.791705 44 H 7.088335 6.779663 5.261514 5.176768 5.049962 31 32 33 34 35 31 H 0.000000 32 H 1.762646 0.000000 33 H 3.024711 2.382946 0.000000 34 O 2.557986 3.054870 2.069721 0.000000 35 H 2.716764 2.923629 2.290567 0.969194 0.000000 36 H 3.776292 3.192213 2.380438 3.942364 4.443541 37 H 5.848673 5.516676 4.207019 5.551240 6.231460 38 H 8.070093 8.161485 6.519580 7.271294 8.110719 39 O 10.437880 10.582605 9.112815 9.852134 10.716470 40 H 10.265732 10.401598 8.761608 9.452207 10.306286 41 H 10.668733 10.823800 9.860448 10.699225 11.555549 42 H 9.202893 9.328057 8.863874 9.774591 10.570117 43 H 6.568401 6.891250 6.880604 7.568682 8.320637 44 H 7.384458 7.297750 7.253721 8.352652 9.021113 36 37 38 39 40 36 H 0.000000 37 H 2.340799 0.000000 38 H 5.192789 3.063270 0.000000 39 O 7.537401 5.290509 2.656279 0.000000 40 H 7.391228 5.158075 2.253691 0.969765 0.000000 41 H 7.861093 5.827966 4.278826 2.580788 3.526701 42 H 6.640893 5.119987 4.933024 4.503510 5.267242 43 H 4.783927 4.238627 5.256949 6.124369 6.567456 44 H 4.919459 4.139641 5.461932 6.127343 6.641436 41 42 43 44 41 H 0.000000 42 H 2.487911 0.000000 43 H 4.975215 2.896424 0.000000 44 H 4.757350 2.494246 1.752146 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 1.580849 2.445815 0.200840 2 6 0 2.469372 1.218711 0.100904 3 6 0 3.846046 1.359784 0.329733 4 6 0 4.722591 0.284257 0.278146 5 6 0 4.212019 -0.982013 -0.016879 6 6 0 2.846745 -1.143853 -0.250457 7 6 0 1.956085 -0.059940 -0.192237 8 6 0 0.469328 -0.260306 -0.504508 9 6 0 -0.397971 0.907476 0.040799 10 6 0 0.196551 2.242642 -0.421591 11 1 0 -0.459087 3.076975 -0.144262 12 1 0 0.269156 2.248092 -1.519248 13 1 0 -0.352403 0.890997 1.140855 14 6 0 -1.847625 0.682773 -0.396933 15 6 0 -2.437934 -0.650004 0.132641 16 6 0 -2.517291 -0.722481 1.673914 17 1 0 -3.040556 -1.636477 1.968889 18 1 0 -3.069740 0.119707 2.102401 19 1 0 -1.527152 -0.733466 2.138020 20 6 0 -1.589408 -1.809204 -0.413091 21 6 0 -0.093395 -1.637235 -0.074779 22 1 0 0.459498 -2.441123 -0.573913 23 1 0 0.074227 -1.777202 1.000692 24 1 0 -1.950416 -2.771008 -0.027264 25 1 0 -1.703604 -1.848142 -1.506972 26 6 0 -3.864237 -0.545387 -0.446036 27 6 0 -4.268837 0.939275 -0.208059 28 6 0 -2.933227 1.732760 -0.077115 29 1 0 -2.811992 2.129059 0.938073 30 1 0 -2.889932 2.589754 -0.756855 31 1 0 -4.862405 0.997341 0.710511 32 1 0 -4.896648 1.319301 -1.022144 33 1 0 -3.804133 -0.736489 -1.530643 34 8 0 -4.738079 -1.496047 0.152974 35 1 0 -5.599835 -1.420859 -0.284130 36 1 0 -1.825982 0.587240 -1.496826 37 1 0 0.369962 -0.216321 -1.603865 38 1 0 2.476531 -2.138789 -0.485783 39 8 0 5.097246 -2.027564 -0.067091 40 1 0 4.608452 -2.838729 -0.275740 41 1 0 5.786751 0.404000 0.454968 42 1 0 4.239273 2.349529 0.554634 43 1 0 1.454069 2.712604 1.261807 44 1 0 2.084648 3.304469 -0.262031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8050332 0.1861434 0.1591446 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 1618.6554879398 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 0.000051 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) = -850.816093272 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000069747 0.000019901 -0.000072520 2 6 0.000040963 0.000015291 0.000024809 3 6 0.000011631 -0.000003978 -0.000205632 4 6 -0.000059178 -0.000009633 0.000207899 5 6 0.000253915 -0.000013308 0.000197991 6 6 -0.000207183 0.000034529 -0.000179350 7 6 0.000033011 -0.000020773 0.000127187 8 6 -0.000130778 0.000026537 -0.000097865 9 6 0.000024606 0.000002073 0.000111732 10 6 -0.000024635 -0.000044588 -0.000078641 11 1 0.000001205 -0.000008625 0.000033500 12 1 0.000010222 0.000021464 0.000011742 13 1 0.000006569 -0.000011944 -0.000024678 14 6 -0.000020558 -0.000040961 0.000064726 15 6 0.000050555 0.000157723 -0.000047988 16 6 0.000015034 -0.000161736 0.000011065 17 1 0.000018459 0.000029372 -0.000016150 18 1 -0.000016516 0.000016301 0.000006887 19 1 0.000020097 0.000024263 0.000012332 20 6 -0.000033208 -0.000040461 -0.000003188 21 6 0.000075915 0.000007643 0.000016065 22 1 0.000003507 0.000019540 -0.000005582 23 1 -0.000008721 0.000012196 -0.000016544 24 1 0.000033659 -0.000011744 -0.000014020 25 1 0.000001126 0.000008488 -0.000003322 26 6 0.000017158 -0.000063523 -0.000084372 27 6 -0.000025966 0.000033083 0.000040302 28 6 0.000042527 -0.000027537 -0.000076996 29 1 -0.000023789 -0.000004999 0.000048389 30 1 -0.000015834 0.000030570 0.000014416 31 1 -0.000016068 -0.000016231 -0.000044678 32 1 0.000019072 -0.000016615 0.000019704 33 1 -0.000011439 0.000022222 0.000031843 34 8 -0.000067656 -0.000073055 0.000150006 35 1 0.000004581 0.000073623 -0.000124611 36 1 -0.000011777 0.000023982 -0.000007170 37 1 0.000001187 0.000011783 0.000012181 38 1 -0.000001474 -0.000018357 0.000005370 39 8 -0.000045013 0.000008784 -0.000078226 40 1 -0.000004988 0.000003955 0.000021264 41 1 0.000014307 0.000009054 -0.000050502 42 1 -0.000006792 0.000009458 0.000036358 43 1 -0.000018913 -0.000037841 -0.000003099 44 1 -0.000018569 0.000004075 0.000029366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253915 RMS 0.000063533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211583 RMS 0.000025519 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= -4.82D-06 DEPred=-3.62D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.4270D+00 8.0578D-02 Trust test= 1.33D+00 RLast= 2.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00251 0.00466 0.00488 0.00586 Eigenvalues --- 0.00831 0.00888 0.01216 0.01364 0.01639 Eigenvalues --- 0.01674 0.02010 0.02211 0.02341 0.02546 Eigenvalues --- 0.02734 0.02793 0.02827 0.02845 0.02863 Eigenvalues --- 0.02881 0.03084 0.03350 0.03519 0.03657 Eigenvalues --- 0.03912 0.04082 0.04408 0.04431 0.04518 Eigenvalues --- 0.04685 0.04862 0.04958 0.05047 0.05167 Eigenvalues --- 0.05201 0.05288 0.05379 0.05533 0.05567 Eigenvalues --- 0.05617 0.05678 0.05862 0.05927 0.06268 Eigenvalues --- 0.06907 0.07142 0.07183 0.07316 0.07900 Eigenvalues --- 0.08044 0.08218 0.08342 0.08547 0.09511 Eigenvalues --- 0.10020 0.11122 0.11588 0.11880 0.13546 Eigenvalues --- 0.13881 0.15371 0.15460 0.15999 0.16000 Eigenvalues --- 0.16007 0.16027 0.16057 0.16116 0.16561 Eigenvalues --- 0.16952 0.18442 0.18756 0.19546 0.21044 Eigenvalues --- 0.22162 0.22335 0.23059 0.24629 0.24739 Eigenvalues --- 0.24912 0.26241 0.26726 0.27075 0.27614 Eigenvalues --- 0.27939 0.28111 0.28284 0.28518 0.28776 Eigenvalues --- 0.28839 0.29105 0.29842 0.30490 0.31747 Eigenvalues --- 0.31809 0.31895 0.31953 0.31972 0.31979 Eigenvalues --- 0.31987 0.32001 0.32012 0.32017 0.32075 Eigenvalues --- 0.32097 0.32106 0.32170 0.32222 0.32294 Eigenvalues --- 0.32503 0.32790 0.33118 0.33302 0.33642 Eigenvalues --- 0.34046 0.44547 0.47435 0.50190 0.52856 Eigenvalues --- 0.53165 0.54159 0.55372 0.56730 0.59462 Eigenvalues --- 0.64181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.71529937D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20994 -0.10644 -0.12969 -0.01281 0.03900 Iteration 1 RMS(Cart)= 0.00119114 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86918 0.00006 0.00013 0.00020 0.00034 2.86951 R2 2.89380 0.00004 0.00010 0.00010 0.00020 2.89400 R3 2.08119 -0.00004 -0.00004 -0.00007 -0.00011 2.08108 R4 2.07470 -0.00003 -0.00014 -0.00004 -0.00018 2.07452 R5 2.65067 0.00000 -0.00017 0.00000 -0.00016 2.65051 R6 2.66199 0.00004 -0.00035 0.00004 -0.00032 2.66168 R7 2.62376 0.00017 -0.00022 0.00025 0.00003 2.62379 R8 2.05694 -0.00002 -0.00010 -0.00003 -0.00013 2.05681 R9 2.63965 -0.00002 -0.00022 0.00001 -0.00021 2.63943 R10 2.05106 -0.00001 0.00001 0.00000 0.00001 2.05107 R11 2.63529 0.00021 -0.00010 0.00030 0.00020 2.63549 R12 2.59060 -0.00006 -0.00013 -0.00006 -0.00020 2.59040 R13 2.65339 -0.00006 -0.00034 -0.00005 -0.00039 2.65300 R14 2.05480 0.00000 0.00011 -0.00001 0.00010 2.05490 R15 2.89573 0.00004 0.00010 0.00019 0.00029 2.89602 R16 2.93564 -0.00006 -0.00036 -0.00013 -0.00050 2.93514 R17 2.92588 -0.00005 -0.00015 -0.00020 -0.00035 2.92553 R18 2.08761 -0.00001 0.00000 -0.00001 -0.00001 2.08760 R19 2.89685 0.00004 0.00022 0.00002 0.00024 2.89709 R20 2.08082 -0.00001 -0.00012 0.00002 -0.00010 2.08072 R21 2.89295 0.00002 0.00026 0.00009 0.00035 2.89330 R22 2.07258 -0.00003 -0.00005 -0.00006 -0.00011 2.07247 R23 2.07883 -0.00003 -0.00008 -0.00003 -0.00012 2.07871 R24 2.93072 -0.00003 -0.00019 0.00005 -0.00013 2.93059 R25 2.91734 0.00001 0.00031 0.00000 0.00031 2.91765 R26 2.08672 -0.00002 -0.00019 -0.00004 -0.00023 2.08649 R27 2.91966 -0.00009 -0.00041 -0.00015 -0.00056 2.91909 R28 2.90401 -0.00001 0.00013 -0.00007 0.00006 2.90407 R29 2.91542 0.00008 -0.00002 0.00030 0.00027 2.91569 R30 2.06682 0.00000 -0.00004 0.00005 0.00000 2.06682 R31 2.06844 -0.00001 -0.00004 0.00001 -0.00003 2.06840 R32 2.06654 0.00003 0.00005 0.00007 0.00012 2.06666 R33 2.91660 0.00001 -0.00004 0.00001 -0.00003 2.91657 R34 2.07376 -0.00004 0.00003 -0.00010 -0.00007 2.07369 R35 2.07967 -0.00001 -0.00006 0.00001 -0.00004 2.07963 R36 2.07101 -0.00001 0.00001 -0.00003 -0.00002 2.07099 R37 2.07382 0.00000 -0.00003 0.00002 -0.00001 2.07381 R38 2.94249 -0.00002 -0.00026 -0.00022 -0.00048 2.94201 R39 2.08428 -0.00001 0.00002 0.00005 0.00007 2.08435 R40 2.68990 0.00005 -0.00004 0.00002 -0.00002 2.68988 R41 2.94617 0.00001 0.00003 0.00007 0.00010 2.94626 R42 2.06963 0.00001 -0.00008 0.00012 0.00005 2.06967 R43 2.07121 -0.00001 -0.00003 -0.00001 -0.00004 2.07117 R44 2.07212 -0.00003 -0.00005 -0.00010 -0.00016 2.07197 R45 2.06867 -0.00004 -0.00005 -0.00007 -0.00012 2.06855 R46 1.83151 0.00004 -0.00022 0.00010 -0.00013 1.83138 R47 1.83259 0.00001 0.00000 0.00004 0.00003 1.83262 A1 1.97690 -0.00001 -0.00005 -0.00016 -0.00021 1.97669 A2 1.90346 0.00001 0.00004 0.00014 0.00019 1.90365 A3 1.91326 -0.00001 -0.00007 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1.22142 -0.00001 0.00016 -0.00122 -0.00107 1.22036 D132 -3.07511 0.00000 -0.00027 -0.00070 -0.00097 -3.07608 D133 1.08089 0.00000 -0.00028 -0.00084 -0.00111 1.07978 D134 -0.93368 0.00000 -0.00011 -0.00088 -0.00100 -0.93467 D135 1.17919 0.00000 -0.00012 -0.00087 -0.00098 1.17820 D136 -0.94800 0.00000 -0.00012 -0.00101 -0.00113 -0.94913 D137 -2.96256 0.00000 0.00004 -0.00105 -0.00102 -2.96358 D138 0.40178 0.00000 -0.00018 -0.00004 -0.00021 0.40157 D139 -1.69194 -0.00001 -0.00002 -0.00025 -0.00027 -1.69221 D140 2.53552 -0.00001 0.00018 -0.00035 -0.00017 2.53535 D141 -1.60746 0.00000 0.00011 -0.00015 -0.00004 -1.60751 D142 2.58200 -0.00002 0.00027 -0.00037 -0.00010 2.58190 D143 0.52627 -0.00002 0.00047 -0.00047 0.00000 0.52627 D144 2.52981 0.00001 -0.00020 0.00024 0.00003 2.52985 D145 0.43609 0.00000 -0.00005 0.00002 -0.00003 0.43606 D146 -1.61964 0.00000 0.00015 -0.00008 0.00008 -1.61956 D147 -3.08313 -0.00009 -0.00246 -0.00761 -0.01006 -3.09320 D148 1.14073 -0.00007 -0.00249 -0.00769 -0.01018 1.13054 D149 -1.00409 -0.00008 -0.00262 -0.00757 -0.01019 -1.01428 D150 0.10123 -0.00001 0.00022 0.00039 0.00061 0.10185 D151 -1.98220 0.00001 -0.00003 0.00066 0.00063 -1.98157 D152 2.21859 0.00000 -0.00009 0.00033 0.00024 2.21883 D153 2.16175 0.00001 -0.00004 0.00082 0.00078 2.16253 D154 0.07831 0.00003 -0.00029 0.00108 0.00080 0.07911 D155 -2.00408 0.00002 -0.00035 0.00076 0.00041 -2.00367 D156 -2.02513 0.00000 -0.00030 0.00066 0.00035 -2.02478 D157 2.17462 0.00002 -0.00055 0.00092 0.00037 2.17499 D158 0.09223 0.00001 -0.00062 0.00060 -0.00002 0.09220 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011738 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-1.816656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035401 0.031372 -0.025193 2 6 0 0.037253 -0.010749 1.492703 3 6 0 1.266248 -0.059716 2.166814 4 6 0 1.354059 -0.079856 3.552337 5 6 0 0.173761 -0.054886 4.298746 6 6 0 -1.058832 -0.008909 3.647886 7 6 0 -1.151665 0.018947 2.247327 8 6 0 -2.521895 0.017508 1.560998 9 6 0 -2.429871 0.496884 0.086483 10 6 0 -1.331104 -0.289942 -0.637345 11 1 0 -1.321810 -0.050301 -1.707504 12 1 0 -1.540179 -1.366785 -0.555408 13 1 0 -2.131321 1.556697 0.082526 14 6 0 -3.815115 0.371737 -0.553522 15 6 0 -4.892298 1.222278 0.168450 16 6 0 -4.615208 2.741199 0.120969 17 1 0 -5.464575 3.280036 0.550434 18 1 0 -4.482249 3.108630 -0.901460 19 1 0 -3.719486 3.015582 0.685259 20 6 0 -4.994209 0.743799 1.625273 21 6 0 -3.625890 0.774658 2.338558 22 1 0 -3.754615 0.333455 3.333451 23 1 0 -3.305099 1.810655 2.506255 24 1 0 -5.719108 1.349137 2.184078 25 1 0 -5.375806 -0.288381 1.633895 26 6 0 -6.111066 0.898645 -0.720629 27 6 0 -5.551447 0.943344 -2.172729 28 6 0 -4.017366 0.693759 -2.049915 29 1 0 -3.451548 1.586523 -2.341461 30 1 0 -3.675211 -0.120978 -2.695942 31 1 0 -5.765205 1.928812 -2.600136 32 1 0 -6.040240 0.201119 -2.814159 33 1 0 -6.436149 -0.129290 -0.487690 34 8 0 -7.185420 1.799940 -0.476578 35 1 0 -7.933420 1.522908 -1.026991 36 1 0 -4.122079 -0.680481 -0.420483 37 1 0 -2.847716 -1.036888 1.511222 38 1 0 -1.962784 0.001424 4.252216 39 8 0 0.285099 -0.080602 5.664755 40 1 0 -0.604717 -0.054406 6.049490 41 1 0 2.310299 -0.119561 4.064272 42 1 0 2.183051 -0.083747 1.580684 43 1 0 0.342556 1.035308 -0.357671 44 1 0 0.798349 -0.655660 -0.413824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518481 0.000000 3 C 2.515587 1.402587 0.000000 4 C 3.814439 2.445576 1.388449 0.000000 5 C 4.327011 2.809708 2.395555 1.396729 0.000000 6 C 3.832815 2.417895 2.757200 2.415823 1.394639 7 C 2.563909 1.408498 2.420532 2.826918 2.443466 8 C 3.009312 2.560216 3.837057 4.358661 3.842794 9 C 2.511322 2.884762 4.277719 5.163613 4.982621 10 C 1.531440 2.547049 3.829171 4.980730 5.165740 11 H 2.163068 3.477060 4.659236 5.901447 6.189652 12 H 2.172193 2.919227 4.122494 5.187134 5.312389 13 H 2.651962 3.024600 4.301224 5.183220 5.068246 14 C 3.901467 4.378821 5.779847 6.616824 6.295843 15 C 5.073260 5.251141 6.600353 7.222411 6.659989 16 C 5.384486 5.576762 6.828041 7.440752 6.943064 17 H 6.413649 6.479757 7.685741 8.172763 7.547343 18 H 5.535930 5.990696 7.245547 8.004076 7.663446 19 H 4.848652 4.891189 6.042351 6.598691 6.135343 20 C 5.341214 5.089453 6.335000 6.685244 5.873097 21 C 4.420955 3.840697 4.965752 5.196474 4.355207 22 H 5.073062 4.229077 5.169593 5.130037 4.063834 23 H 4.553352 3.939050 4.950831 5.135763 4.335405 24 H 6.303312 5.955081 7.126034 7.344647 6.416308 25 H 5.668860 5.422013 6.667321 7.001070 6.160653 26 C 6.246186 6.597550 7.980009 8.657008 8.099530 27 C 6.054459 6.751241 8.143631 9.028251 8.697957 28 C 4.578556 5.430139 6.801846 7.799738 7.644051 29 H 4.465692 5.424374 6.729952 7.785084 7.741410 30 H 4.574358 5.598151 6.933121 8.020987 7.984022 31 H 6.624020 7.360826 8.724643 9.621413 9.316703 32 H 6.687343 7.451837 8.846632 9.761499 9.448427 33 H 6.490044 6.770594 8.147279 8.775625 8.161275 34 O 7.447941 7.702186 9.048566 9.627486 8.966696 35 H 8.168866 8.498976 9.866052 10.478375 9.827476 36 H 4.236464 4.626972 6.009453 6.792064 6.412233 37 H 3.437166 3.062083 4.278945 4.768330 4.226576 38 H 4.721214 3.408109 3.844384 3.390853 2.137794 39 O 5.696524 4.179990 3.632998 2.367485 1.370780 40 H 6.108917 4.601992 4.309954 3.173834 1.916020 41 H 4.682058 3.433881 2.166557 1.085380 2.150338 42 H 2.684119 2.148841 1.088418 2.138845 3.380227 43 H 1.101260 2.147401 2.902639 4.189856 4.785314 44 H 1.097788 2.151749 2.689567 4.046084 4.791592 6 7 8 9 10 6 C 0.000000 7 C 1.403908 0.000000 8 C 2.548794 1.532508 0.000000 9 C 3.849567 2.555677 1.553212 0.000000 10 C 4.303059 2.906707 2.518973 1.533072 0.000000 11 H 5.362003 3.959096 3.482515 2.178440 1.096702 12 H 4.443332 3.150638 2.712786 2.162600 1.100007 13 H 4.038954 2.830330 2.169685 1.101068 2.137437 14 C 5.039227 3.881131 2.503815 1.531067 2.571994 15 C 5.321443 4.445455 3.001578 2.568358 3.951989 16 C 5.714022 4.891645 3.724800 3.132705 4.533012 17 H 6.310463 5.667040 4.508292 4.143744 5.589378 18 H 6.491177 5.527548 4.411544 3.465473 4.642172 19 H 5.000378 4.244241 3.345084 2.892314 4.287206 20 C 4.488288 3.959483 2.577589 3.000778 4.427911 21 C 2.986320 2.588670 1.548121 2.565046 3.905818 22 H 2.735568 2.837944 2.181974 3.510621 4.693533 23 H 3.108030 2.813279 2.173084 2.889172 4.265136 24 H 5.070029 4.757619 3.519038 3.993159 5.468234 25 H 4.771848 4.279500 2.871182 3.419014 4.638766 26 C 6.740374 5.846220 4.343313 3.789991 4.926227 27 C 7.414171 6.304719 4.896537 3.879123 4.657219 28 C 6.458452 5.209022 3.966414 2.668913 3.190458 29 H 6.644002 5.366911 4.307581 2.850622 3.304756 30 H 6.863100 5.551916 4.412579 3.110387 3.124293 31 H 8.058690 6.959184 5.611344 4.515838 5.332604 32 H 8.161897 7.039176 5.617336 4.640685 5.211105 33 H 6.784764 5.952148 4.420413 4.095367 5.109764 34 O 7.603829 6.855494 5.392332 4.962886 6.218237 35 H 8.453455 7.679535 6.184538 5.708029 6.857756 36 H 5.136742 4.053366 2.640842 2.122916 2.826498 37 H 2.970215 2.129138 1.104712 2.134697 2.733932 38 H 1.087406 2.162822 2.748730 4.221017 4.938798 39 O 2.424675 3.708505 4.972892 6.230704 6.509408 40 H 2.444584 3.842001 4.881322 6.260396 6.730295 41 H 3.396567 3.912246 5.443829 6.218684 5.949290 42 H 3.845611 3.402248 4.706077 4.883526 4.160704 43 H 4.370213 3.170442 3.594759 2.858938 2.153054 44 H 4.512748 3.367399 3.921364 3.464112 2.172161 11 12 13 14 15 11 H 0.000000 12 H 1.762992 0.000000 13 H 2.538101 3.050107 0.000000 14 C 2.779633 2.863179 2.154959 0.000000 15 C 4.229308 4.296966 2.782483 1.550802 0.000000 16 C 4.688524 5.175792 2.752130 2.590258 1.544718 17 H 5.775113 6.181967 3.781457 3.521028 2.169742 18 H 4.540587 5.367017 2.983888 2.838435 2.207073 19 H 4.568786 5.049136 2.239174 2.921239 2.204204 20 C 5.022401 4.597854 3.352163 2.505162 1.536770 21 C 4.728632 4.160650 2.816913 2.926137 2.552160 22 H 5.610440 4.787250 3.834047 3.887632 3.478730 23 H 5.015213 4.752352 2.704942 3.419478 2.886299 24 H 6.036478 5.687219 4.163150 3.474903 2.182307 25 H 5.258946 4.546212 4.041997 2.767003 2.159491 26 C 4.981104 5.104163 4.112962 2.361556 1.542917 27 C 4.369621 4.903335 4.142419 2.442011 2.448142 28 C 2.817249 3.551880 2.974749 1.543955 2.442536 29 H 2.759869 3.945294 2.760362 2.191943 2.916863 30 H 2.553527 3.269906 3.594172 2.202795 3.389746 31 H 4.945446 5.735217 4.532136 3.227377 2.987679 32 H 4.852986 5.273597 5.050546 3.176598 3.355070 33 H 5.258388 5.050396 4.658244 2.669303 2.154236 34 O 6.270605 6.473261 5.090744 3.661235 2.451155 35 H 6.830188 7.031802 5.907327 4.302302 3.281444 36 H 3.145641 2.674963 3.036627 1.104124 2.135550 37 H 3.696206 2.467680 3.046486 2.680159 3.329742 38 H 5.994313 5.016357 4.453493 5.163659 5.172010 39 O 7.545414 6.608807 6.299294 7.462126 7.662395 40 H 7.790070 6.798683 6.366383 7.354455 7.389175 41 H 6.819854 6.141921 6.196139 7.686747 8.297914 42 H 4.805970 4.480125 4.852766 6.382812 7.332167 43 H 2.402230 3.058404 2.566260 4.214844 5.264547 44 H 2.556393 2.448358 3.704572 4.728542 6.020727 16 17 18 19 20 16 C 0.000000 17 H 1.093714 0.000000 18 H 1.094552 1.761346 0.000000 19 H 1.093630 1.770155 1.762993 0.000000 20 C 2.529067 2.794463 3.498415 2.769393 0.000000 21 C 3.124698 3.585397 4.083931 2.786376 1.543381 22 H 4.105837 4.399033 5.115224 3.769344 2.150081 23 H 2.876089 3.263075 3.831833 2.222519 2.183438 24 H 2.722655 2.542037 3.761141 3.003661 1.097349 25 H 3.470707 3.730331 4.331992 3.815688 1.100493 26 C 2.518111 2.775712 2.751323 3.489641 2.602806 27 C 3.061026 3.589331 2.729061 3.977229 3.843846 28 C 3.043381 3.942723 2.714161 3.600107 3.803122 29 H 2.958199 3.909389 2.335114 3.357832 4.338775 30 H 4.124396 5.030674 3.781778 4.612211 4.600053 31 H 3.063801 3.441261 2.433813 4.019933 4.455645 32 H 4.134936 4.596913 3.813053 5.055000 4.593173 33 H 3.453404 3.693936 3.804347 4.318134 2.702978 34 O 2.801610 2.491334 3.033204 3.852317 3.214750 35 H 3.716527 3.416279 3.800112 4.787182 4.034907 36 H 3.499178 4.293096 3.836460 3.878870 2.640891 37 H 4.396678 5.138765 5.067352 4.226666 2.791288 38 H 5.622182 6.059293 6.524018 4.989422 4.079398 39 O 7.918910 8.396959 8.718600 7.100593 6.698368 40 H 7.684192 8.060791 8.564797 6.921097 6.283189 41 H 8.467363 9.184388 9.012126 7.589806 7.749190 42 H 7.505159 8.417995 7.796059 6.726631 7.224948 43 H 5.264845 6.291759 5.279500 4.637820 5.700711 44 H 6.413366 7.459472 6.503260 5.924258 6.298423 21 22 23 24 25 21 C 0.000000 22 H 1.095921 0.000000 23 H 1.097414 1.751696 0.000000 24 H 2.176109 2.492369 2.478757 0.000000 25 H 2.165366 2.429697 3.074864 1.761255 0.000000 26 C 3.943361 4.723120 4.372412 2.965450 2.737411 27 C 4.907946 5.823967 5.262243 4.378875 4.004795 28 C 4.406642 5.401804 4.744836 4.610005 4.047273 29 H 4.753115 5.819506 4.855104 5.067413 4.798071 30 H 5.113784 6.047015 5.561568 5.491206 4.654840 31 H 5.504493 6.464912 5.669331 4.819424 4.795268 32 H 5.719137 6.560084 6.195031 5.138428 4.523966 33 H 4.086852 4.691042 4.746637 3.136596 2.377133 34 O 4.652574 5.332666 4.894313 3.071219 3.477051 35 H 5.517392 6.155539 5.829921 3.904399 4.111261 36 H 3.158472 3.905780 3.929251 3.667913 2.438451 37 H 2.138163 2.453737 3.050867 3.793513 2.639423 38 H 2.650642 2.040841 2.850177 4.494830 4.311417 39 O 5.204891 4.682489 5.142226 7.085885 6.952470 40 H 4.856526 4.177219 4.829599 6.562648 6.505038 41 H 6.246284 6.125562 6.138880 8.376371 8.062968 42 H 5.920728 6.205008 5.879220 8.053655 7.561814 43 H 4.804805 5.559118 4.701981 6.580482 6.198238 44 H 5.403268 5.979122 5.607839 7.296955 6.515231 26 27 28 29 30 26 C 0.000000 27 C 1.556845 0.000000 28 C 2.488486 1.559096 0.000000 29 H 3.189563 2.202663 1.096438 0.000000 30 H 3.297709 2.219638 1.094631 1.758193 0.000000 31 H 2.171040 1.095225 2.209760 2.353101 2.928974 32 H 2.207811 1.096015 2.217833 2.973905 2.389787 33 H 1.102991 2.184627 2.994740 3.910029 3.535424 34 O 1.423422 2.506103 3.706156 4.179131 4.575704 35 H 1.950522 2.705994 4.131506 4.671087 4.860051 36 H 2.557303 2.783930 2.134139 3.046158 2.385466 37 H 4.401920 4.980258 4.128549 4.700007 4.384503 38 H 6.537770 7.419275 6.664645 6.943021 7.157115 39 O 9.090818 9.825471 8.867185 8.991180 9.251320 40 H 8.778536 9.647307 8.820787 9.011390 9.269031 41 H 9.739169 10.091432 8.836522 8.783110 9.029220 42 H 8.663343 8.658261 7.227097 7.065531 7.253285 43 H 6.465265 6.167833 4.689271 4.316768 4.790298 44 H 7.088724 6.780152 5.262018 5.177335 5.050414 31 32 33 34 35 31 H 0.000000 32 H 1.762490 0.000000 33 H 3.024629 2.382933 0.000000 34 O 2.557952 3.054824 2.069652 0.000000 35 H 2.709372 2.919799 2.293998 0.969126 0.000000 36 H 3.776131 3.191590 2.379758 3.942042 4.443995 37 H 5.848964 5.516683 4.206689 5.551092 6.233736 38 H 8.070190 8.160832 6.518803 7.271319 8.113781 39 O 10.438024 10.582119 9.112086 9.851957 10.718897 40 H 10.265467 10.400696 8.760475 9.451657 10.308947 41 H 10.668830 10.823454 9.860061 10.699182 11.556489 42 H 9.203500 9.328360 8.864020 9.774909 10.569971 43 H 6.567476 6.889868 6.879246 7.567643 8.317302 44 H 7.385100 7.298080 7.253997 8.353112 9.020306 36 37 38 39 40 36 H 0.000000 37 H 2.341476 0.000000 38 H 5.192463 3.061739 0.000000 39 O 7.537452 5.289692 2.656119 0.000000 40 H 7.390829 5.156761 2.253365 0.969783 0.000000 41 H 7.861498 5.827922 4.278925 2.581569 3.527414 42 H 6.641944 5.120734 4.932777 4.503539 5.267137 43 H 4.783392 4.238466 5.256859 6.125208 6.567839 44 H 4.920495 4.140643 5.461460 6.127253 6.641123 41 42 43 44 41 H 0.000000 42 H 2.487103 0.000000 43 H 4.975873 2.897745 0.000000 44 H 4.756757 2.494503 1.752219 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 1.580607 2.445863 0.201088 2 6 0 2.469368 1.218683 0.101494 3 6 0 3.845922 1.359694 0.330546 4 6 0 4.722368 0.284086 0.278584 5 6 0 4.212137 -0.982029 -0.017171 6 6 0 2.846732 -1.143439 -0.250914 7 6 0 1.956198 -0.059718 -0.192129 8 6 0 0.469294 -0.260305 -0.504315 9 6 0 -0.397915 0.907589 0.040148 10 6 0 0.196882 2.242569 -0.422839 11 1 0 -0.458851 3.077145 -0.146702 12 1 0 0.270799 2.247180 -1.520350 13 1 0 -0.352453 0.892058 1.140168 14 6 0 -1.847775 0.682478 -0.397342 15 6 0 -2.437886 -0.650104 0.132736 16 6 0 -2.516847 -0.721910 1.673763 17 1 0 -3.039606 -1.635940 1.969538 18 1 0 -3.069460 0.120146 2.102254 19 1 0 -1.526753 -0.732444 2.138122 20 6 0 -1.588953 -1.809232 -0.412603 21 6 0 -0.093207 -1.636760 -0.073451 22 1 0 0.460011 -2.441231 -0.571265 23 1 0 0.073685 -1.775545 1.002283 24 1 0 -1.949690 -2.771111 -0.026814 25 1 0 -1.702679 -1.848334 -1.506506 26 6 0 -3.864244 -0.545697 -0.446227 27 6 0 -4.268944 0.938692 -0.208373 28 6 0 -2.933470 1.732422 -0.076906 29 1 0 -2.812320 2.128162 0.938421 30 1 0 -2.890118 2.589550 -0.756368 31 1 0 -4.862909 0.996801 0.709966 32 1 0 -4.896529 1.318896 -1.022517 33 1 0 -3.803788 -0.736799 -1.530853 34 8 0 -4.738182 -1.496517 0.152357 35 1 0 -5.602316 -1.414938 -0.278715 36 1 0 -1.826470 0.586955 -1.497120 37 1 0 0.370039 -0.217094 -1.603709 38 1 0 2.476476 -2.138188 -0.487212 39 8 0 5.096974 -2.027743 -0.067975 40 1 0 4.607845 -2.838668 -0.276855 41 1 0 5.786422 0.404311 0.455738 42 1 0 4.239394 2.349132 0.556035 43 1 0 1.452500 2.712224 1.261943 44 1 0 2.084840 3.304516 -0.261083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8050978 0.1861461 0.1591514 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 1618.6905466545 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000001 -0.000005 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) = -850.816095715 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000019497 0.000007128 0.000025777 2 6 0.000106704 0.000010670 -0.000195329 3 6 -0.000024088 0.000008354 -0.000147094 4 6 0.000107725 -0.000014407 0.000215107 5 6 0.000098739 -0.000002873 0.000070605 6 6 -0.000212065 0.000015429 0.000032277 7 6 -0.000126924 -0.000013476 0.000066163 8 6 -0.000005651 -0.000019275 -0.000006141 9 6 -0.000014673 -0.000028531 -0.000043384 10 6 -0.000003756 0.000019037 0.000004454 11 1 -0.000011527 -0.000001976 0.000000573 12 1 -0.000003347 -0.000009682 -0.000000270 13 1 -0.000000681 0.000024797 -0.000001769 14 6 0.000127695 0.000063331 -0.000046692 15 6 0.000011415 0.000032943 0.000013221 16 6 0.000025603 0.000045398 0.000029637 17 1 -0.000014721 0.000009446 -0.000023496 18 1 -0.000028977 0.000003575 -0.000016752 19 1 0.000002438 -0.000034169 -0.000009586 20 6 -0.000036843 -0.000000065 -0.000004583 21 6 -0.000002847 -0.000005197 0.000054987 22 1 0.000013812 0.000007240 -0.000006750 23 1 -0.000007832 0.000004603 -0.000012935 24 1 0.000004006 0.000006796 -0.000019756 25 1 0.000004526 -0.000000229 0.000001286 26 6 0.000003412 -0.000062493 0.000028404 27 6 0.000031871 0.000071770 -0.000075986 28 6 -0.000013904 -0.000125268 0.000045906 29 1 0.000006545 0.000017341 0.000039043 30 1 -0.000010096 0.000017436 -0.000032021 31 1 0.000003027 -0.000002037 -0.000037274 32 1 0.000004001 -0.000045813 0.000028976 33 1 -0.000006830 0.000025352 0.000024235 34 8 0.000043168 -0.000011971 0.000169029 35 1 -0.000070910 0.000024489 -0.000139556 36 1 -0.000030262 -0.000029854 -0.000005113 37 1 -0.000013088 0.000014675 0.000016956 38 1 0.000025516 -0.000004001 -0.000005692 39 8 -0.000019704 0.000006030 -0.000029757 40 1 0.000013489 0.000001557 0.000016229 41 1 -0.000003131 0.000008780 -0.000006307 42 1 0.000013717 0.000001127 -0.000007336 43 1 0.000013322 -0.000016546 -0.000007866 44 1 0.000020622 -0.000019442 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215107 RMS 0.000052187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201372 RMS 0.000025651 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= -2.44D-06 DEPred=-1.82D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.4270D+00 5.8469D-02 Trust test= 1.34D+00 RLast= 1.95D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00245 0.00349 0.00484 0.00564 Eigenvalues --- 0.00639 0.00892 0.01189 0.01367 0.01635 Eigenvalues --- 0.01668 0.02004 0.02210 0.02325 0.02544 Eigenvalues --- 0.02734 0.02792 0.02827 0.02844 0.02863 Eigenvalues --- 0.02880 0.03080 0.03357 0.03519 0.03672 Eigenvalues --- 0.03917 0.04075 0.04419 0.04503 0.04514 Eigenvalues --- 0.04687 0.04867 0.04995 0.05047 0.05191 Eigenvalues --- 0.05223 0.05292 0.05380 0.05534 0.05575 Eigenvalues --- 0.05621 0.05678 0.05861 0.05944 0.06281 Eigenvalues --- 0.06908 0.07149 0.07248 0.07372 0.07905 Eigenvalues --- 0.08041 0.08228 0.08349 0.08557 0.09516 Eigenvalues --- 0.09992 0.11123 0.11586 0.11908 0.13569 Eigenvalues --- 0.13968 0.15465 0.15754 0.15997 0.16000 Eigenvalues --- 0.16002 0.16029 0.16079 0.16276 0.16653 Eigenvalues --- 0.17012 0.18464 0.18760 0.19551 0.21084 Eigenvalues --- 0.22181 0.22528 0.23577 0.24725 0.24842 Eigenvalues --- 0.24913 0.26274 0.26802 0.27266 0.27810 Eigenvalues --- 0.27944 0.28154 0.28329 0.28739 0.28772 Eigenvalues --- 0.29068 0.29604 0.30194 0.30618 0.31761 Eigenvalues --- 0.31820 0.31889 0.31959 0.31967 0.31979 Eigenvalues --- 0.31988 0.32008 0.32012 0.32019 0.32044 Eigenvalues --- 0.32094 0.32108 0.32198 0.32200 0.32291 Eigenvalues --- 0.32625 0.33024 0.33169 0.33297 0.33858 Eigenvalues --- 0.34910 0.44461 0.48599 0.50217 0.52643 Eigenvalues --- 0.53177 0.54037 0.55724 0.56752 0.59425 Eigenvalues --- 0.69046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.77926005D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57446 -0.50628 -0.13851 0.04810 0.02224 Iteration 1 RMS(Cart)= 0.00161624 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86951 -0.00003 0.00024 -0.00013 0.00011 2.86962 R2 2.89400 0.00000 0.00014 -0.00002 0.00012 2.89412 R3 2.08108 -0.00001 -0.00010 0.00002 -0.00008 2.08100 R4 2.07452 0.00003 -0.00015 0.00010 -0.00005 2.07447 R5 2.65051 0.00004 -0.00012 0.00004 -0.00008 2.65043 R6 2.66168 0.00019 -0.00015 0.00024 0.00009 2.66177 R7 2.62379 0.00020 0.00008 0.00019 0.00027 2.62406 R8 2.05681 0.00002 -0.00011 0.00006 -0.00005 2.05676 R9 2.63943 0.00006 -0.00016 0.00005 -0.00011 2.63933 R10 2.05107 -0.00001 -0.00002 0.00000 -0.00002 2.05105 R11 2.63549 0.00017 0.00022 0.00013 0.00035 2.63584 R12 2.59040 -0.00002 -0.00015 -0.00005 -0.00021 2.59019 R13 2.65300 0.00008 -0.00027 0.00010 -0.00017 2.65283 R14 2.05490 -0.00003 0.00003 -0.00004 0.00000 2.05490 R15 2.89602 0.00000 0.00028 -0.00006 0.00021 2.89623 R16 2.93514 0.00005 -0.00036 0.00011 -0.00026 2.93489 R17 2.92553 0.00002 -0.00021 0.00010 -0.00011 2.92541 R18 2.08760 -0.00001 -0.00001 -0.00003 -0.00004 2.08756 R19 2.89709 -0.00001 0.00014 0.00000 0.00014 2.89723 R20 2.08072 0.00002 -0.00009 0.00007 -0.00001 2.08070 R21 2.89330 -0.00005 0.00020 -0.00019 0.00002 2.89331 R22 2.07247 0.00000 -0.00010 0.00004 -0.00006 2.07240 R23 2.07871 0.00001 -0.00010 0.00003 -0.00006 2.07865 R24 2.93059 0.00005 -0.00002 0.00005 0.00004 2.93063 R25 2.91765 -0.00005 0.00013 -0.00009 0.00004 2.91769 R26 2.08649 0.00004 -0.00017 0.00009 -0.00007 2.08642 R27 2.91909 0.00002 -0.00034 -0.00004 -0.00038 2.91872 R28 2.90407 0.00000 0.00008 0.00010 0.00017 2.90425 R29 2.91569 0.00000 0.00014 -0.00003 0.00011 2.91580 R30 2.06682 0.00001 0.00000 0.00002 0.00002 2.06684 R31 2.06840 0.00001 -0.00006 0.00007 0.00001 2.06842 R32 2.06666 -0.00001 0.00004 -0.00002 0.00002 2.06668 R33 2.91657 0.00002 0.00001 0.00010 0.00011 2.91668 R34 2.07369 -0.00001 -0.00007 0.00003 -0.00004 2.07365 R35 2.07963 0.00000 -0.00004 0.00000 -0.00005 2.07958 R36 2.07099 -0.00001 -0.00005 0.00001 -0.00004 2.07095 R37 2.07381 0.00000 -0.00005 0.00001 -0.00004 2.07377 R38 2.94201 0.00007 -0.00016 0.00013 -0.00003 2.94198 R39 2.08435 -0.00002 0.00001 -0.00001 0.00000 2.08435 R40 2.68988 0.00003 0.00005 -0.00004 0.00001 2.68989 R41 2.94626 -0.00001 0.00004 -0.00002 0.00001 2.94628 R42 2.06967 0.00001 0.00001 0.00003 0.00004 2.06972 R43 2.07117 0.00001 -0.00005 0.00006 0.00001 2.07117 R44 2.07197 0.00001 -0.00015 0.00009 -0.00006 2.07191 R45 2.06855 0.00000 -0.00010 0.00003 -0.00007 2.06848 R46 1.83138 0.00013 -0.00007 0.00016 0.00008 1.83147 R47 1.83262 -0.00001 0.00003 -0.00003 -0.00001 1.83262 A1 1.97669 0.00000 -0.00013 -0.00005 -0.00018 1.97651 A2 1.90365 0.00000 0.00017 0.00005 0.00022 1.90387 A3 1.91311 0.00000 -0.00015 -0.00004 -0.00019 1.91292 A4 1.89596 0.00000 -0.00008 0.00001 -0.00006 1.89590 A5 1.92551 0.00001 0.00002 0.00010 0.00012 1.92563 A6 1.84399 -0.00001 0.00019 -0.00008 0.00011 1.84410 A7 2.07427 0.00001 0.00007 -0.00001 0.00006 2.07433 A8 2.13405 0.00001 -0.00007 0.00008 0.00001 2.13407 A9 2.07472 -0.00002 0.00001 -0.00007 -0.00007 2.07466 A10 2.13593 0.00002 -0.00008 0.00009 0.00001 2.13594 A11 2.07148 -0.00001 0.00026 -0.00008 0.00018 2.07166 A12 2.07578 -0.00001 -0.00018 -0.00002 -0.00020 2.07558 A13 2.07096 -0.00003 0.00018 -0.00013 0.00006 2.07102 A14 2.12577 0.00001 -0.00048 0.00010 -0.00038 2.12539 A15 2.08644 0.00002 0.00030 0.00002 0.00032 2.08677 A16 2.09214 0.00003 -0.00030 0.00017 -0.00013 2.09202 A17 2.05281 -0.00003 0.00038 -0.00019 0.00018 2.05300 A18 2.13823 0.00000 -0.00008 0.00003 -0.00006 2.13817 A19 2.12312 -0.00003 0.00016 -0.00013 0.00003 2.12316 A20 2.06650 0.00001 -0.00012 0.00005 -0.00008 2.06642 A21 2.09355 0.00003 -0.00004 0.00008 0.00004 2.09360 A22 2.06946 0.00002 0.00002 0.00007 0.00009 2.06955 A23 2.11152 -0.00004 0.00008 -0.00001 0.00007 2.11160 A24 2.10120 0.00002 -0.00009 -0.00006 -0.00015 2.10105 A25 1.95184 -0.00001 -0.00005 0.00009 0.00004 1.95188 A26 1.99568 0.00000 -0.00008 -0.00003 -0.00011 1.99557 A27 1.85958 0.00000 0.00002 0.00001 0.00004 1.85961 A28 1.94778 0.00001 -0.00001 -0.00003 -0.00004 1.94774 A29 1.84344 0.00000 0.00004 0.00001 0.00005 1.84349 A30 1.85366 -0.00001 0.00009 -0.00005 0.00004 1.85370 A31 1.90952 0.00002 -0.00005 0.00022 0.00017 1.90969 A32 1.89288 0.00000 0.00020 -0.00013 0.00007 1.89296 A33 1.89442 -0.00001 0.00006 -0.00017 -0.00010 1.89431 A34 1.87337 0.00000 -0.00023 0.00007 -0.00016 1.87321 A35 1.99230 -0.00002 0.00010 0.00004 0.00014 1.99244 A36 1.89916 0.00000 -0.00008 -0.00004 -0.00012 1.89904 A37 1.92102 0.00001 -0.00028 0.00005 -0.00022 1.92080 A38 1.91414 0.00000 -0.00004 0.00006 0.00002 1.91416 A39 1.92326 0.00000 -0.00002 -0.00004 -0.00006 1.92321 A40 1.93333 -0.00001 0.00012 -0.00006 0.00006 1.93339 A41 1.90820 -0.00001 0.00008 0.00002 0.00010 1.90830 A42 1.86315 0.00000 0.00014 -0.00004 0.00011 1.86325 A43 1.97035 0.00001 0.00015 -0.00017 -0.00002 1.97033 A44 2.10204 -0.00001 -0.00017 0.00010 -0.00007 2.10197 A45 1.85362 0.00001 0.00005 0.00009 0.00015 1.85377 A46 1.81917 0.00001 -0.00018 0.00011 -0.00007 1.81910 A47 1.84779 -0.00001 0.00014 -0.00019 -0.00006 1.84773 A48 1.85368 -0.00001 0.00005 0.00002 0.00007 1.85375 A49 1.98274 0.00000 0.00007 -0.00007 0.00000 1.98273 A50 1.89297 0.00000 -0.00012 0.00012 -0.00001 1.89296 A51 1.73693 0.00000 -0.00012 0.00006 -0.00006 1.73686 A52 1.92537 0.00000 0.00002 0.00009 0.00011 1.92548 A53 1.90735 0.00000 0.00010 -0.00017 -0.00007 1.90728 A54 2.01370 -0.00001 0.00005 -0.00003 0.00002 2.01372 A55 1.91035 0.00001 0.00020 -0.00009 0.00011 1.91046 A56 1.96123 0.00000 0.00019 -0.00008 0.00010 1.96133 A57 1.95817 -0.00004 0.00038 -0.00022 0.00017 1.95834 A58 1.87103 -0.00002 -0.00028 -0.00002 -0.00030 1.87073 A59 1.88582 0.00002 -0.00036 0.00029 -0.00007 1.88575 A60 1.87367 0.00003 -0.00018 0.00014 -0.00004 1.87363 A61 1.95314 0.00000 -0.00007 0.00008 0.00001 1.95315 A62 1.93349 -0.00001 0.00012 -0.00004 0.00008 1.93357 A63 1.89911 0.00000 0.00000 -0.00004 -0.00004 1.89907 A64 1.91696 0.00001 -0.00007 0.00004 -0.00003 1.91692 A65 1.89922 -0.00001 0.00003 -0.00008 -0.00005 1.89917 A66 1.85912 0.00000 0.00000 0.00002 0.00002 1.85914 A67 1.97179 -0.00002 -0.00011 -0.00003 -0.00014 1.97165 A68 1.92072 0.00000 0.00017 -0.00003 0.00015 1.92086 A69 1.90710 0.00001 0.00009 -0.00003 0.00005 1.90716 A70 1.88322 0.00002 -0.00006 0.00016 0.00010 1.88333 A71 1.92693 0.00000 -0.00002 -0.00009 -0.00011 1.92683 A72 1.85008 0.00000 -0.00007 0.00002 -0.00005 1.85003 A73 1.82090 -0.00002 0.00000 0.00013 0.00014 1.82104 A74 1.88241 0.00002 -0.00003 -0.00011 -0.00014 1.88227 A75 1.94399 -0.00001 0.00000 -0.00017 -0.00017 1.94381 A76 1.90676 0.00000 0.00003 0.00001 0.00003 1.90679 A77 1.99659 0.00002 0.00008 0.00008 0.00016 1.99675 A78 1.90863 -0.00001 -0.00008 0.00005 -0.00003 1.90860 A79 1.85003 -0.00001 0.00013 -0.00002 0.00012 1.85015 A80 1.89618 0.00002 0.00023 0.00017 0.00040 1.89657 A81 1.94562 -0.00001 -0.00004 -0.00014 -0.00017 1.94545 A82 1.94639 0.00000 0.00015 -0.00015 0.00001 1.94639 A83 1.95682 -0.00001 -0.00030 0.00000 -0.00029 1.95653 A84 1.86911 0.00001 -0.00016 0.00013 -0.00003 1.86908 A85 1.81175 0.00002 -0.00027 0.00005 -0.00021 1.81154 A86 1.93900 -0.00003 -0.00015 -0.00011 -0.00026 1.93874 A87 1.95607 0.00002 0.00008 0.00023 0.00030 1.95637 A88 1.93529 -0.00001 0.00006 -0.00009 -0.00003 1.93527 A89 1.96083 -0.00002 0.00008 -0.00009 -0.00001 1.96082 A90 1.86273 0.00001 0.00017 0.00001 0.00019 1.86292 A91 1.87987 0.00001 -0.00007 -0.00011 -0.00018 1.87969 A92 1.89685 0.00004 0.00000 -0.00001 -0.00001 1.89684 D1 2.87424 0.00001 -0.00022 -0.00028 -0.00050 2.87374 D2 -0.28524 0.00001 0.00019 -0.00018 0.00001 -0.28523 D3 -1.29541 0.00001 -0.00028 -0.00026 -0.00054 -1.29595 D4 1.82829 0.00001 0.00013 -0.00016 -0.00003 1.82826 D5 0.71573 0.00000 -0.00004 -0.00034 -0.00038 0.71535 D6 -2.44375 0.00000 0.00037 -0.00025 0.00012 -2.44363 D7 0.81431 0.00000 0.00045 0.00011 0.00056 0.81487 D8 2.94554 -0.00001 0.00039 0.00011 0.00050 2.94605 D9 -1.29153 -0.00001 0.00054 0.00008 0.00061 -1.29092 D10 -1.30355 0.00000 0.00037 0.00007 0.00044 -1.30312 D11 0.82768 -0.00001 0.00031 0.00007 0.00038 0.82806 D12 2.87380 -0.00001 0.00045 0.00004 0.00049 2.87428 D13 2.96601 0.00000 0.00017 0.00010 0.00027 2.96628 D14 -1.18594 0.00000 0.00012 0.00010 0.00022 -1.18572 D15 0.86017 0.00000 0.00026 0.00007 0.00033 0.86050 D16 3.12418 0.00000 0.00052 0.00016 0.00068 3.12486 D17 -0.01851 0.00000 0.00060 0.00012 0.00072 -0.01779 D18 -0.00014 0.00000 0.00013 0.00006 0.00019 0.00005 D19 3.14035 0.00000 0.00020 0.00002 0.00023 3.14058 D20 -3.12953 0.00000 -0.00068 -0.00021 -0.00089 -3.13042 D21 0.05991 0.00000 -0.00087 -0.00020 -0.00107 0.05884 D22 -0.00584 0.00000 -0.00027 -0.00011 -0.00038 -0.00621 D23 -3.09958 0.00000 -0.00045 -0.00011 -0.00056 -3.10014 D24 0.00384 0.00000 0.00011 0.00003 0.00014 0.00399 D25 3.13968 0.00000 0.00007 0.00003 0.00010 3.13978 D26 -3.13665 0.00000 0.00004 0.00007 0.00011 -3.13654 D27 -0.00081 0.00000 0.00000 0.00006 0.00006 -0.00075 D28 -0.00145 0.00000 -0.00021 -0.00007 -0.00028 -0.00173 D29 3.13736 0.00000 -0.00013 -0.00009 -0.00022 3.13715 D30 -3.13742 -0.00001 -0.00016 -0.00007 -0.00023 -3.13766 D31 0.00139 -0.00001 -0.00009 -0.00008 -0.00017 0.00122 D32 -0.00467 0.00000 0.00006 0.00002 0.00009 -0.00459 D33 3.13288 0.00000 -0.00021 -0.00001 -0.00022 3.13266 D34 3.13984 0.00000 -0.00002 0.00004 0.00002 3.13986 D35 -0.00579 0.00000 -0.00029 0.00000 -0.00029 -0.00608 D36 3.13672 0.00000 -0.00007 -0.00012 -0.00019 3.13654 D37 -0.00773 0.00000 0.00001 -0.00013 -0.00012 -0.00785 D38 0.00832 0.00000 0.00018 0.00007 0.00025 0.00857 D39 3.10236 0.00000 0.00037 0.00007 0.00043 3.10280 D40 -3.12917 0.00001 0.00045 0.00011 0.00056 -3.12862 D41 -0.03513 0.00000 0.00064 0.00010 0.00074 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0.00000 0.00044 0.00001 0.00045 0.91289 D61 3.01855 0.00000 0.00041 0.00018 0.00059 3.01914 D62 -1.23998 0.00001 0.00047 0.00017 0.00064 -1.23934 D63 -1.08814 -0.00001 0.00034 0.00004 0.00038 -1.08776 D64 1.01797 0.00000 0.00032 0.00020 0.00052 1.01849 D65 3.04263 0.00000 0.00038 0.00020 0.00057 3.04320 D66 -1.13266 -0.00001 -0.00064 0.00026 -0.00038 -1.13304 D67 3.03070 -0.00001 -0.00049 0.00019 -0.00030 3.03040 D68 0.98222 -0.00001 -0.00078 0.00025 -0.00053 0.98169 D69 0.91789 0.00000 -0.00056 0.00026 -0.00029 0.91760 D70 -1.20194 0.00000 -0.00041 0.00019 -0.00021 -1.20215 D71 3.03277 0.00001 -0.00070 0.00026 -0.00044 3.03233 D72 3.02412 -0.00001 -0.00076 0.00028 -0.00047 3.02365 D73 0.90429 -0.00001 -0.00060 0.00021 -0.00039 0.90390 D74 -1.14419 0.00000 -0.00090 0.00028 -0.00062 -1.14481 D75 1.04609 -0.00001 -0.00031 0.00053 0.00022 1.04631 D76 -3.07478 0.00000 -0.00058 0.00062 0.00004 -3.07475 D77 -0.97124 0.00000 -0.00058 0.00079 0.00021 -0.97103 D78 -3.10240 0.00000 -0.00026 0.00072 0.00046 -3.10194 D79 -0.94009 0.00002 -0.00053 0.00081 0.00028 -0.93981 D80 1.16345 0.00001 -0.00053 0.00098 0.00045 1.16390 D81 -1.01060 -0.00001 -0.00054 0.00080 0.00026 -1.01034 D82 1.15171 0.00001 -0.00082 0.00089 0.00007 1.15179 D83 -3.02793 0.00000 -0.00081 0.00107 0.00025 -3.02768 D84 1.09646 0.00000 0.00029 0.00001 0.00030 1.09676 D85 -1.05107 -0.00001 0.00030 -0.00014 0.00017 -1.05090 D86 3.12138 0.00000 0.00036 -0.00018 0.00018 3.12156 D87 -1.21452 0.00000 0.00055 -0.00009 0.00046 -1.21406 D88 2.92114 -0.00001 0.00056 -0.00024 0.00033 2.92147 D89 0.81040 0.00000 0.00062 -0.00028 0.00034 0.81074 D90 3.11727 0.00001 0.00051 -0.00008 0.00043 3.11771 D91 0.96975 0.00000 0.00053 -0.00023 0.00030 0.97005 D92 -1.14099 0.00001 0.00058 -0.00027 0.00031 -1.14068 D93 -2.80106 0.00000 -0.00099 0.00009 -0.00091 -2.80197 D94 -0.72018 0.00000 -0.00114 -0.00005 -0.00119 -0.72137 D95 1.36195 0.00000 -0.00097 0.00004 -0.00092 1.36103 D96 -0.56852 0.00002 -0.00109 0.00004 -0.00105 -0.56958 D97 1.51236 0.00001 -0.00124 -0.00010 -0.00134 1.51102 D98 -2.68870 0.00001 -0.00107 0.00000 -0.00107 -2.68977 D99 1.37861 0.00000 -0.00100 -0.00012 -0.00112 1.37749 D100 -2.82369 0.00000 -0.00115 -0.00026 -0.00140 -2.82509 D101 -0.74156 0.00000 -0.00097 -0.00017 -0.00114 -0.74270 D102 3.03445 -0.00001 0.00141 0.00047 0.00188 3.03633 D103 0.95780 0.00001 0.00150 0.00061 0.00211 0.95991 D104 -1.15547 0.00000 0.00133 0.00064 0.00197 -1.15351 D105 -1.11908 0.00000 0.00131 0.00064 0.00195 -1.11714 D106 3.08745 0.00002 0.00141 0.00078 0.00218 3.08964 D107 0.97418 0.00001 0.00123 0.00081 0.00204 0.97622 D108 1.11242 -0.00001 0.00146 0.00054 0.00200 1.11442 D109 -0.96423 0.00001 0.00155 0.00068 0.00223 -0.96200 D110 -3.07751 0.00000 0.00138 0.00071 0.00209 -3.07542 D111 0.95571 0.00000 0.00013 -0.00036 -0.00022 0.95548 D112 3.10139 0.00001 0.00008 -0.00027 -0.00019 3.10120 D113 -1.14361 0.00001 0.00014 -0.00029 -0.00015 -1.14376 D114 -1.22608 -0.00001 0.00012 -0.00040 -0.00029 -1.22637 D115 0.91960 0.00000 0.00006 -0.00032 -0.00026 0.91934 D116 2.95778 0.00000 0.00013 -0.00034 -0.00021 2.95757 D117 2.88545 0.00000 -0.00007 -0.00023 -0.00030 2.88515 D118 -1.25205 0.00000 -0.00012 -0.00014 -0.00027 -1.25232 D119 0.78613 0.00000 -0.00006 -0.00016 -0.00022 0.78591 D120 -0.73464 0.00000 0.00011 0.00042 0.00052 -0.73412 D121 1.29149 0.00000 0.00013 0.00044 0.00057 1.29206 D122 -2.89722 -0.00001 0.00001 0.00033 0.00034 -2.89688 D123 1.34683 0.00001 0.00016 0.00030 0.00046 1.34730 D124 -2.91022 0.00001 0.00018 0.00033 0.00051 -2.90971 D125 -0.81574 0.00000 0.00006 0.00022 0.00028 -0.81546 D126 -2.75533 0.00001 0.00031 0.00026 0.00056 -2.75476 D127 -0.72920 0.00001 0.00033 0.00028 0.00061 -0.72859 D128 1.36528 0.00000 0.00021 0.00017 0.00038 1.36566 D129 -0.92105 0.00000 -0.00052 0.00048 -0.00003 -0.92108 D130 -3.04838 0.00000 -0.00063 0.00042 -0.00020 -3.04858 D131 1.22036 -0.00001 -0.00049 0.00035 -0.00014 1.22021 D132 -3.07608 0.00001 -0.00057 0.00044 -0.00013 -3.07621 D133 1.07978 0.00001 -0.00068 0.00038 -0.00029 1.07948 D134 -0.93467 0.00000 -0.00054 0.00031 -0.00023 -0.93491 D135 1.17820 0.00000 -0.00054 0.00044 -0.00011 1.17810 D136 -0.94913 0.00000 -0.00065 0.00038 -0.00027 -0.94940 D137 -2.96358 0.00000 -0.00052 0.00031 -0.00021 -2.96379 D138 0.40157 0.00002 -0.00078 -0.00037 -0.00114 0.40043 D139 -1.69221 0.00001 -0.00115 -0.00027 -0.00142 -1.69363 D140 2.53535 0.00000 -0.00108 -0.00046 -0.00153 2.53382 D141 -1.60751 0.00001 -0.00075 -0.00031 -0.00107 -1.60857 D142 2.58190 0.00000 -0.00113 -0.00022 -0.00135 2.58055 D143 0.52627 -0.00001 -0.00105 -0.00040 -0.00145 0.52482 D144 2.52985 0.00000 -0.00073 -0.00044 -0.00117 2.52868 D145 0.43606 -0.00001 -0.00110 -0.00035 -0.00145 0.43461 D146 -1.61956 -0.00002 -0.00103 -0.00053 -0.00156 -1.62112 D147 -3.09320 -0.00006 -0.00521 -0.00615 -0.01135 -3.10455 D148 1.13054 -0.00004 -0.00527 -0.00625 -0.01152 1.11902 D149 -1.01428 -0.00006 -0.00530 -0.00636 -0.01165 -1.02594 D150 0.10185 -0.00002 0.00112 0.00020 0.00132 0.10317 D151 -1.98157 0.00001 0.00141 0.00035 0.00176 -1.97981 D152 2.21883 0.00001 0.00109 0.00046 0.00155 2.22038 D153 2.16253 0.00000 0.00156 0.00031 0.00188 2.16440 D154 0.07911 0.00002 0.00185 0.00046 0.00231 0.08143 D155 -2.00367 0.00003 0.00154 0.00057 0.00210 -2.00157 D156 -2.02478 0.00001 0.00125 0.00038 0.00163 -2.02315 D157 2.17499 0.00003 0.00154 0.00053 0.00207 2.17706 D158 0.09220 0.00003 0.00123 0.00064 0.00186 0.09407 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.013683 0.001800 NO RMS Displacement 0.001616 0.001200 NO Predicted change in Energy=-1.150922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035382 0.032561 -0.025261 2 6 0 0.037354 -0.009863 1.492684 3 6 0 1.266334 -0.058588 2.166755 4 6 0 1.354165 -0.079775 3.552405 5 6 0 0.173936 -0.056324 4.298865 6 6 0 -1.058798 -0.010436 3.647867 7 6 0 -1.151580 0.018713 2.247420 8 6 0 -2.521991 0.017701 1.561199 9 6 0 -2.430026 0.496828 0.086740 10 6 0 -1.331056 -0.289779 -0.637179 11 1 0 -1.322060 -0.050460 -1.707379 12 1 0 -1.539450 -1.366684 -0.554775 13 1 0 -2.131653 1.556682 0.082546 14 6 0 -3.815354 0.371520 -0.553072 15 6 0 -4.892406 1.222404 0.168736 16 6 0 -4.615473 2.741121 0.120314 17 1 0 -5.463882 3.280157 0.551446 18 1 0 -4.484918 3.108463 -0.902465 19 1 0 -3.718519 3.015812 0.682511 20 6 0 -4.993997 0.744582 1.625894 21 6 0 -3.625424 0.775489 2.338816 22 1 0 -3.753898 0.334979 3.334027 23 1 0 -3.304415 1.811517 2.505771 24 1 0 -5.718607 1.350240 2.184686 25 1 0 -5.375715 -0.287522 1.635051 26 6 0 -6.111357 0.898246 -0.720003 27 6 0 -5.552025 0.941428 -2.172243 28 6 0 -4.017697 0.693268 -2.049534 29 1 0 -3.452780 1.586681 -2.340728 30 1 0 -3.674822 -0.120998 -2.695709 31 1 0 -5.766720 1.925943 -2.601433 32 1 0 -6.040158 0.197613 -2.812339 33 1 0 -6.436591 -0.129390 -0.485965 34 8 0 -7.185427 1.800001 -0.476366 35 1 0 -7.930103 1.528830 -1.034232 36 1 0 -4.122486 -0.680567 -0.419705 37 1 0 -2.848280 -1.036537 1.511658 38 1 0 -1.962762 -0.001507 4.252199 39 8 0 0.285097 -0.083306 5.664753 40 1 0 -0.604781 -0.057903 6.049385 41 1 0 2.310618 -0.119193 4.063944 42 1 0 2.183247 -0.081542 1.580801 43 1 0 0.341634 1.036715 -0.357778 44 1 0 0.798815 -0.653902 -0.413869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518539 0.000000 3 C 2.515648 1.402547 0.000000 4 C 3.814643 2.445675 1.388593 0.000000 5 C 4.327258 2.809887 2.395669 1.396672 0.000000 6 C 3.832877 2.417926 2.757218 2.415846 1.394826 7 C 2.564011 1.408548 2.420494 2.826913 2.443573 8 C 3.009524 2.560411 3.837177 4.358783 3.842957 9 C 2.511240 2.884680 4.277619 5.163662 4.982829 10 C 1.531503 2.547002 3.829090 4.980676 5.165659 11 H 2.163114 3.477076 4.659267 5.901557 6.189750 12 H 2.172180 2.918795 4.121925 5.186335 5.311361 13 H 2.651530 3.024425 4.301086 5.183516 5.069011 14 C 3.901493 4.378805 5.779793 6.616837 6.295933 15 C 5.073111 5.251081 6.600235 7.222502 6.660400 16 C 5.384046 5.576748 6.828027 7.441322 6.944381 17 H 6.412595 6.478716 7.684546 8.171943 7.547201 18 H 5.537488 5.992632 7.247567 8.006598 7.666461 19 H 4.846906 4.890570 6.041827 6.599323 6.137364 20 C 5.341156 5.089345 6.334774 6.685071 5.873139 21 C 4.420668 3.840399 4.965339 5.196209 4.355324 22 H 5.072959 4.228836 5.169154 5.129523 4.063485 23 H 4.552478 3.938425 4.950148 5.135639 4.336235 24 H 6.303058 5.954817 7.125624 7.344365 6.416404 25 H 5.669132 5.422055 6.667228 7.000763 6.160193 26 C 6.246157 6.597522 7.979926 8.657021 8.099700 27 C 6.054312 6.751134 8.143523 9.028284 8.698125 28 C 4.578391 5.430022 6.801718 7.799757 7.644203 29 H 4.465865 5.424484 6.730107 7.785422 7.741881 30 H 4.573892 5.597789 6.932710 8.020682 7.983808 31 H 6.624647 7.361821 8.725699 9.622870 9.318524 32 H 6.686347 7.450666 8.845442 9.760272 9.447151 33 H 6.490371 6.770621 8.147208 8.775350 8.160821 34 O 7.447645 7.702034 9.048353 9.627522 8.967106 35 H 8.167362 8.499015 9.866137 10.479622 9.830060 36 H 4.236981 4.627240 6.009660 6.792077 6.412007 37 H 3.438110 3.062892 4.279672 4.768709 4.226480 38 H 4.721272 3.408146 3.844398 3.390847 2.137911 39 O 5.696669 4.180063 3.633101 2.367473 1.370669 40 H 6.108954 4.601975 4.309975 3.173776 1.915913 41 H 4.682021 3.433811 2.166455 1.085371 2.150477 42 H 2.684358 2.148897 1.088393 2.138833 3.380213 43 H 1.101219 2.147585 2.903107 4.190621 4.786145 44 H 1.097760 2.151640 2.689348 4.045908 4.791392 6 7 8 9 10 6 C 0.000000 7 C 1.403819 0.000000 8 C 2.548707 1.532621 0.000000 9 C 3.849572 2.555691 1.553077 0.000000 10 C 4.302764 2.906595 2.519074 1.533148 0.000000 11 H 5.361862 3.959077 3.482540 2.178527 1.096669 12 H 4.442143 3.149931 2.712794 2.162716 1.099974 13 H 4.039602 2.830649 2.169617 1.101061 2.137376 14 C 5.039084 3.881098 2.503620 1.531076 2.572183 15 C 5.321728 4.445625 3.001521 2.568365 3.952139 16 C 5.715298 4.892305 3.725028 3.132756 4.532940 17 H 6.310355 5.666507 4.507542 4.143326 5.589053 18 H 6.493947 5.529872 4.413109 3.467239 4.643842 19 H 5.002562 4.245082 3.345510 2.891442 4.285847 20 C 4.488231 3.959464 2.577471 3.000721 4.428153 21 C 2.986447 2.588624 1.548062 2.564853 3.905825 22 H 2.735209 2.837745 2.182013 3.510513 4.693715 23 H 3.109130 2.813466 2.173057 2.888715 4.264707 24 H 5.070124 4.757588 3.518913 3.993051 5.468381 25 H 4.771160 4.279263 2.870950 3.418998 4.639213 26 C 6.740351 5.846244 4.343131 3.790009 4.926412 27 C 7.414095 6.304661 4.896220 3.879118 4.657131 28 C 6.458379 5.208980 3.966222 2.668887 3.190481 29 H 6.644185 5.367043 4.307330 2.850685 3.305282 30 H 6.862708 5.551648 4.412428 3.110185 3.123983 31 H 8.060262 6.960490 5.612232 4.516876 5.333182 32 H 8.160360 7.037852 5.615843 4.639746 5.210039 33 H 6.784053 5.951863 4.420024 4.095449 5.110291 34 O 7.604114 6.855604 5.392207 4.962780 6.218255 35 H 8.456135 7.681020 6.186068 5.707228 6.856559 36 H 5.136185 4.053250 2.640671 2.123009 2.827029 37 H 2.969599 2.129247 1.104689 2.134604 2.734432 38 H 1.087404 2.162768 2.748561 4.221104 4.938438 39 O 2.424705 3.708451 4.972837 6.230785 6.509142 40 H 2.444519 3.841848 4.881109 6.260382 6.729887 41 H 3.396751 3.912236 5.443949 6.218628 5.949071 42 H 3.845605 3.402279 4.706325 4.883546 4.160904 43 H 4.370690 3.170659 3.594609 2.858527 2.153031 44 H 4.512480 3.367330 3.921695 3.464131 2.172281 11 12 13 14 15 11 H 0.000000 12 H 1.763009 0.000000 13 H 2.538145 3.050073 0.000000 14 C 2.779750 2.863755 2.154870 0.000000 15 C 4.229345 4.297575 2.782251 1.550822 0.000000 16 C 4.688279 5.176072 2.752033 2.590106 1.544519 17 H 5.774945 6.182072 3.780738 3.521047 2.169654 18 H 4.542065 5.368763 2.985989 2.839234 2.206975 19 H 4.566904 5.048315 2.237668 2.920328 2.204152 20 C 5.022542 4.598549 3.351782 2.505248 1.536862 21 C 4.728570 4.160897 2.816445 2.926137 2.552297 22 H 5.610542 4.787716 3.833583 3.887756 3.478907 23 H 5.014711 4.752158 2.704132 3.419235 2.886261 24 H 6.036536 5.687853 4.162673 3.474994 2.182432 25 H 5.259292 4.547181 4.041694 2.767118 2.159524 26 C 4.981197 5.104854 4.112865 2.361553 1.542977 27 C 4.369502 4.903503 4.142651 2.441831 2.448311 28 C 2.817208 3.552381 2.974628 1.543977 2.442503 29 H 2.760675 3.946241 2.760169 2.191755 2.915926 30 H 2.552893 3.270343 3.593700 2.203002 3.390027 31 H 4.945756 5.735853 4.533631 3.227978 2.988850 32 H 4.852105 5.272570 5.050132 3.175576 3.354748 33 H 5.258946 5.051497 4.658168 2.669513 2.154180 34 O 6.270460 6.473878 5.090404 3.661124 2.451065 35 H 6.827409 7.032377 5.905081 4.301400 3.281559 36 H 3.146034 2.676019 3.036603 1.104086 2.135495 37 H 3.696471 2.468234 3.046424 2.679732 3.329370 38 H 5.994120 5.014968 4.454490 5.163513 5.172566 39 O 7.545354 6.607462 6.300101 7.462031 7.662743 40 H 7.789861 6.797164 6.367212 7.354225 7.389516 41 H 6.819769 6.140995 6.196278 7.686688 8.297957 42 H 4.806274 4.480039 4.852516 6.382938 7.332057 43 H 2.402342 3.058367 2.565424 4.214401 5.263731 44 H 2.556447 2.448549 3.704153 4.728786 6.020792 16 17 18 19 20 16 C 0.000000 17 H 1.093724 0.000000 18 H 1.094560 1.761166 0.000000 19 H 1.093639 1.770127 1.762980 0.000000 20 C 2.529075 2.793630 3.498528 2.770434 0.000000 21 C 3.125004 3.584407 4.085021 2.787661 1.543439 22 H 4.106066 4.397826 5.116099 3.770763 2.150195 23 H 2.876359 3.261838 3.832979 2.223980 2.183397 24 H 2.722698 2.541051 3.760830 3.005165 1.097329 25 H 3.470601 3.729652 4.331884 3.816497 1.100468 26 C 2.517933 2.776564 2.750210 3.489527 2.602948 27 C 3.061347 3.591087 2.728937 3.976736 3.843955 28 C 3.042907 3.943164 2.714265 3.598303 3.803231 29 H 2.956572 3.908588 2.334466 3.354549 4.338038 30 H 4.123899 5.031164 3.781720 4.610190 4.600620 31 H 3.065582 3.444743 2.434720 4.020849 4.456793 32 H 4.135168 4.598828 3.813062 5.054327 4.592552 33 H 3.453097 3.694238 3.803445 4.318049 2.702749 34 O 2.801141 2.492183 3.030904 3.852355 3.214929 35 H 3.713407 3.415226 3.792348 4.784951 4.038815 36 H 3.498944 4.292996 3.836817 3.878310 2.641033 37 H 4.396534 5.137823 5.068294 4.226858 2.790974 38 H 5.624176 6.059928 6.527154 4.992952 4.079523 39 O 7.920466 8.396997 8.721742 7.103254 6.698255 40 H 7.685966 8.061069 8.567938 6.924336 6.283031 41 H 8.467842 9.183467 9.014560 7.590312 7.749039 42 H 7.504868 8.416601 7.797895 6.725427 7.224774 43 H 5.263695 6.289971 5.280571 4.635069 5.699935 44 H 6.412959 7.458554 6.504764 5.922428 6.298656 21 22 23 24 25 21 C 0.000000 22 H 1.095902 0.000000 23 H 1.097394 1.751629 0.000000 24 H 2.176122 2.492353 2.478749 0.000000 25 H 2.165362 2.429880 3.074801 1.761232 0.000000 26 C 3.943514 4.723351 4.372483 2.965767 2.737425 27 C 4.908052 5.824093 5.262378 4.379236 4.004609 28 C 4.406615 5.401916 4.744477 4.610133 4.047509 29 H 4.752469 5.818958 4.853979 5.066483 4.797617 30 H 5.113959 6.047470 5.561224 5.491799 4.655776 31 H 5.505883 6.466243 5.670941 4.820859 4.795843 32 H 5.718328 6.559243 6.194455 5.138307 4.522844 33 H 4.086668 4.690930 4.746381 3.136428 2.376799 34 O 4.652794 5.332989 4.894438 3.071651 3.477196 35 H 5.520437 6.160167 5.831683 3.909481 4.116929 36 H 3.158577 3.906110 3.929139 3.668056 2.438665 37 H 2.138126 2.454023 3.050858 3.793211 2.638972 38 H 2.651265 2.040693 2.852559 4.495353 4.310396 39 O 5.204956 4.681958 5.143357 7.085929 6.951618 40 H 4.856661 4.176657 4.831144 6.562773 6.503913 41 H 6.246049 6.125145 6.138741 8.376115 8.062727 42 H 5.920283 6.204594 5.878237 8.053197 7.561962 43 H 4.803896 5.558349 4.700416 6.579434 6.197826 44 H 5.403177 5.979281 5.607056 7.296976 6.515913 26 27 28 29 30 26 C 0.000000 27 C 1.556829 0.000000 28 C 2.488590 1.559103 0.000000 29 H 3.188843 2.202628 1.096409 0.000000 30 H 3.298329 2.219608 1.094594 1.758261 0.000000 31 H 2.171339 1.095247 2.209787 2.353165 2.928292 32 H 2.207674 1.096019 2.217632 2.974298 2.389546 33 H 1.102990 2.184638 2.995424 3.910010 3.537006 34 O 1.423428 2.506222 3.705972 4.177799 4.576032 35 H 1.950439 2.700993 4.127459 4.664408 4.856939 36 H 2.557037 2.783135 2.134185 3.046186 2.386151 37 H 4.401291 4.979328 4.128177 4.699741 4.384441 38 H 6.537827 7.419258 6.664631 6.943283 7.156735 39 O 9.090830 9.825507 8.867205 8.991568 9.250930 40 H 8.778452 9.647231 8.820700 9.011645 9.268539 41 H 9.739148 10.091388 8.836418 8.783312 9.028754 42 H 8.663379 8.658305 7.227127 7.065844 7.253073 43 H 6.464632 6.167380 4.688684 4.316495 4.789377 44 H 7.088960 6.780127 5.262039 5.177746 5.050169 31 32 33 34 35 31 H 0.000000 32 H 1.762490 0.000000 33 H 3.024620 2.382458 0.000000 34 O 2.558222 3.055496 2.069637 0.000000 35 H 2.700749 2.916453 2.298014 0.969170 0.000000 36 H 3.775889 3.189571 2.379762 3.941831 4.444887 37 H 5.849025 5.514359 4.205875 5.550588 6.235991 38 H 8.072015 8.159197 6.517798 7.271931 8.117723 39 O 10.439895 10.580589 9.111232 9.852356 10.722168 40 H 10.267322 10.398979 8.759333 9.452097 10.312890 41 H 10.670202 10.822157 9.859789 10.699186 11.557670 42 H 9.204512 9.327486 8.864278 9.774671 10.569368 43 H 6.567853 6.888848 6.878995 7.566592 8.313928 44 H 7.385613 7.297210 7.254751 8.353063 9.019045 36 37 38 39 40 36 H 0.000000 37 H 2.341042 0.000000 38 H 5.191553 3.060392 0.000000 39 O 7.536852 5.289131 2.656101 0.000000 40 H 7.389932 5.155772 2.253258 0.969779 0.000000 41 H 7.861494 5.828372 4.279144 2.581978 3.527788 42 H 6.642524 5.121823 4.932765 4.503514 5.267059 43 H 4.783436 4.238953 5.257380 6.126053 6.568534 44 H 4.921377 4.141904 5.461147 6.126919 6.640704 41 42 43 44 41 H 0.000000 42 H 2.486693 0.000000 43 H 4.976409 2.898297 0.000000 44 H 4.756288 2.494586 1.752240 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 1.580304 2.445811 0.201775 2 6 0 2.469222 1.218662 0.102331 3 6 0 3.845687 1.359693 0.331658 4 6 0 4.722390 0.284141 0.279053 5 6 0 4.212507 -0.981790 -0.017814 6 6 0 2.846937 -1.143191 -0.251708 7 6 0 1.956297 -0.059721 -0.192038 8 6 0 0.469249 -0.260631 -0.503889 9 6 0 -0.397937 0.907406 0.039917 10 6 0 0.196984 2.242385 -0.423162 11 1 0 -0.458950 3.076982 -0.147696 12 1 0 0.271792 2.246679 -1.520581 13 1 0 -0.352829 0.892288 1.139949 14 6 0 -1.847702 0.682021 -0.397778 15 6 0 -2.437926 -0.650244 0.133028 16 6 0 -2.517616 -0.720880 1.673871 17 1 0 -3.038720 -1.635671 1.970249 18 1 0 -3.072336 0.120282 2.101416 19 1 0 -1.527839 -0.728963 2.138977 20 6 0 -1.588653 -1.809761 -0.411215 21 6 0 -0.092942 -1.636793 -0.071899 22 1 0 0.460550 -2.441663 -0.568720 23 1 0 0.073621 -1.774543 1.003999 24 1 0 -1.949269 -2.771403 -0.024781 25 1 0 -1.702113 -1.849699 -1.505090 26 6 0 -3.864101 -0.546265 -0.446618 27 6 0 -4.268822 0.938420 -0.210762 28 6 0 -2.933459 1.732136 -0.078005 29 1 0 -2.812991 2.127274 0.937606 30 1 0 -2.889645 2.589501 -0.757078 31 1 0 -4.864449 0.997910 0.706438 32 1 0 -4.894767 1.317952 -1.026486 33 1 0 -3.803120 -0.738721 -1.530975 34 8 0 -4.738192 -1.496476 0.152725 35 1 0 -5.605023 -1.408115 -0.271641 36 1 0 -1.826300 0.585790 -1.497454 37 1 0 0.369798 -0.218222 -1.603275 38 1 0 2.476917 -2.137767 -0.489096 39 8 0 5.097342 -2.027317 -0.069521 40 1 0 4.608240 -2.838108 -0.278969 41 1 0 5.786325 0.404787 0.456582 42 1 0 4.239164 2.348921 0.557941 43 1 0 1.451358 2.711982 1.262534 44 1 0 2.084879 3.304468 -0.259950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051719 0.1861349 0.1591503 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 1618.6882425724 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000018 -0.000012 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) = -850.816097440 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000067354 -0.000005880 0.000065178 2 6 0.000095433 0.000006517 -0.000206183 3 6 -0.000034162 0.000011347 -0.000029306 4 6 0.000136237 -0.000009993 0.000084460 5 6 -0.000029892 0.000007237 -0.000055733 6 6 -0.000085937 -0.000003128 0.000125705 7 6 -0.000166138 -0.000002896 0.000002463 8 6 0.000082868 -0.000047171 0.000050370 9 6 -0.000011445 -0.000034728 -0.000112541 10 6 0.000012177 0.000046686 0.000063612 11 1 -0.000016008 0.000002424 -0.000014765 12 1 -0.000013698 -0.000026846 -0.000005031 13 1 0.000006420 0.000026269 0.000005885 14 6 0.000145850 0.000071936 -0.000083239 15 6 -0.000017102 -0.000027136 0.000017705 16 6 0.000035721 0.000157150 0.000044488 17 1 -0.000013295 -0.000003549 -0.000022607 18 1 -0.000018752 -0.000011638 -0.000018450 19 1 0.000000290 -0.000042821 -0.000001093 20 6 -0.000001398 -0.000004393 -0.000021714 21 6 -0.000050549 0.000022340 0.000021461 22 1 0.000006970 -0.000004032 -0.000005340 23 1 0.000005730 0.000019005 -0.000014488 24 1 -0.000005450 0.000015823 -0.000021832 25 1 -0.000003180 -0.000010974 0.000000542 26 6 0.000004497 -0.000034629 0.000100722 27 6 0.000039506 0.000064047 -0.000106863 28 6 -0.000049293 -0.000108172 0.000122577 29 1 0.000017047 0.000021688 0.000017111 30 1 0.000001143 0.000001036 -0.000034363 31 1 0.000009938 0.000007322 -0.000025055 32 1 -0.000004850 -0.000042620 0.000030329 33 1 -0.000025849 0.000008185 -0.000001731 34 8 0.000046642 -0.000018100 0.000087348 35 1 -0.000076841 0.000008187 -0.000088185 36 1 -0.000023181 -0.000052985 -0.000011163 37 1 -0.000013655 0.000000772 0.000019726 38 1 0.000021596 0.000009360 -0.000004848 39 8 -0.000008886 0.000004175 0.000033035 40 1 0.000012425 0.000001089 0.000022646 41 1 -0.000013456 0.000005283 0.000025747 42 1 0.000017520 -0.000005188 -0.000029336 43 1 0.000027374 0.000003979 -0.000006680 44 1 0.000024986 -0.000024975 -0.000020565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206183 RMS 0.000051355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166886 RMS 0.000024232 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= -1.73D-06 DEPred=-1.15D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 1.4270D+00 6.8884D-02 Trust test= 1.50D+00 RLast= 2.30D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00247 0.00263 0.00495 0.00535 Eigenvalues --- 0.00620 0.00898 0.01189 0.01367 0.01634 Eigenvalues --- 0.01669 0.02002 0.02209 0.02314 0.02542 Eigenvalues --- 0.02734 0.02801 0.02826 0.02845 0.02863 Eigenvalues --- 0.02880 0.03078 0.03357 0.03509 0.03675 Eigenvalues --- 0.03920 0.04077 0.04428 0.04481 0.04514 Eigenvalues --- 0.04691 0.04869 0.05015 0.05054 0.05197 Eigenvalues --- 0.05225 0.05300 0.05387 0.05541 0.05550 Eigenvalues --- 0.05624 0.05678 0.05866 0.05915 0.06287 Eigenvalues --- 0.06906 0.07159 0.07248 0.07397 0.07911 Eigenvalues --- 0.08031 0.08213 0.08352 0.08600 0.09511 Eigenvalues --- 0.09968 0.11142 0.11618 0.11907 0.13568 Eigenvalues --- 0.13964 0.15468 0.15922 0.15989 0.16000 Eigenvalues --- 0.16007 0.16030 0.16092 0.16372 0.16745 Eigenvalues --- 0.16907 0.18569 0.18760 0.19556 0.21134 Eigenvalues --- 0.22182 0.22513 0.23344 0.24725 0.24884 Eigenvalues --- 0.24925 0.26274 0.26823 0.27114 0.27785 Eigenvalues --- 0.27929 0.28173 0.28349 0.28736 0.28824 Eigenvalues --- 0.29079 0.29765 0.30194 0.30660 0.31722 Eigenvalues --- 0.31821 0.31894 0.31957 0.31975 0.31982 Eigenvalues --- 0.31987 0.32008 0.32013 0.32019 0.32069 Eigenvalues --- 0.32093 0.32125 0.32199 0.32215 0.32315 Eigenvalues --- 0.32635 0.33038 0.33192 0.33286 0.33867 Eigenvalues --- 0.37534 0.44499 0.49047 0.50209 0.53053 Eigenvalues --- 0.53194 0.54000 0.56221 0.56950 0.59180 Eigenvalues --- 0.61167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.97680747D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66257 -0.71169 -0.16495 0.18080 0.03327 Iteration 1 RMS(Cart)= 0.00098086 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000274 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 0.00000 -0.00011 -0.00011 2.86951 R2 2.89412 -0.00003 0.00004 -0.00009 -0.00005 2.89407 R3 2.08100 0.00002 -0.00004 0.00006 0.00002 2.08102 R4 2.07447 0.00004 0.00004 0.00002 0.00006 2.07453 R5 2.65043 0.00004 0.00003 0.00000 0.00003 2.65046 R6 2.66177 0.00017 0.00029 0.00005 0.00034 2.66211 R7 2.62406 0.00011 0.00033 -0.00008 0.00025 2.62431 R8 2.05676 0.00003 0.00002 0.00003 0.00005 2.05682 R9 2.63933 0.00007 0.00003 0.00002 0.00005 2.63938 R10 2.05105 0.00000 -0.00002 -0.00001 -0.00003 2.05102 R11 2.63584 0.00005 0.00032 -0.00012 0.00020 2.63603 R12 2.59019 0.00005 -0.00008 0.00010 0.00002 2.59021 R13 2.65283 0.00011 0.00005 0.00006 0.00011 2.65294 R14 2.05490 -0.00002 -0.00005 -0.00002 -0.00007 2.05483 R15 2.89623 -0.00003 0.00004 -0.00007 -0.00003 2.89620 R16 2.93489 0.00007 0.00000 0.00013 0.00013 2.93502 R17 2.92541 0.00004 -0.00002 0.00014 0.00012 2.92553 R18 2.08756 0.00000 -0.00004 0.00003 -0.00001 2.08755 R19 2.89723 -0.00005 0.00001 -0.00016 -0.00015 2.89708 R20 2.08070 0.00003 0.00005 -0.00001 0.00004 2.08074 R21 2.89331 -0.00005 -0.00010 0.00002 -0.00009 2.89323 R22 2.07240 0.00002 -0.00002 0.00003 0.00001 2.07241 R23 2.07865 0.00003 0.00000 0.00004 0.00004 2.07869 R24 2.93063 0.00007 0.00008 0.00020 0.00029 2.93092 R25 2.91769 -0.00008 -0.00016 -0.00015 -0.00031 2.91738 R26 2.08642 0.00005 0.00007 0.00004 0.00011 2.08653 R27 2.91872 0.00009 -0.00008 0.00028 0.00020 2.91892 R28 2.90425 -0.00003 0.00004 -0.00012 -0.00008 2.90417 R29 2.91580 0.00001 0.00009 -0.00003 0.00007 2.91587 R30 2.06684 0.00000 0.00002 -0.00005 -0.00003 2.06681 R31 2.06842 0.00001 0.00003 -0.00003 0.00000 2.06842 R32 2.06668 -0.00001 0.00000 -0.00005 -0.00005 2.06663 R33 2.91668 0.00000 0.00005 -0.00003 0.00002 2.91670 R34 2.07365 0.00000 -0.00004 0.00002 -0.00002 2.07363 R35 2.07958 0.00001 0.00000 0.00001 0.00001 2.07959 R36 2.07095 0.00000 -0.00002 -0.00002 -0.00004 2.07091 R37 2.07377 0.00001 0.00000 0.00002 0.00002 2.07379 R38 2.94198 0.00008 0.00022 0.00007 0.00030 2.94228 R39 2.08435 0.00000 -0.00005 0.00005 0.00001 2.08436 R40 2.68989 0.00002 0.00008 -0.00004 0.00004 2.68993 R41 2.94628 -0.00001 -0.00004 0.00003 0.00000 2.94628 R42 2.06972 0.00002 0.00004 0.00000 0.00004 2.06976 R43 2.07117 0.00001 0.00003 -0.00002 0.00001 2.07119 R44 2.07191 0.00002 0.00002 0.00001 0.00004 2.07195 R45 2.06848 0.00002 -0.00003 0.00004 0.00001 2.06849 R46 1.83147 0.00011 0.00018 0.00002 0.00019 1.83166 R47 1.83262 0.00000 -0.00001 0.00000 -0.00001 1.83261 A1 1.97651 0.00000 -0.00004 0.00005 0.00001 1.97652 A2 1.90387 -0.00001 0.00012 -0.00003 0.00009 1.90396 A3 1.91292 0.00001 -0.00011 0.00007 -0.00004 1.91288 A4 1.89590 0.00001 0.00003 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0.00162 -0.00050 0.00111 0.10428 D151 -1.97981 0.00000 0.00212 -0.00055 0.00157 -1.97824 D152 2.22038 0.00001 0.00205 -0.00041 0.00164 2.22202 D153 2.16440 0.00000 0.00222 -0.00045 0.00177 2.16618 D154 0.08143 0.00001 0.00273 -0.00050 0.00223 0.08366 D155 -2.00157 0.00002 0.00266 -0.00036 0.00230 -1.99927 D156 -2.02315 0.00001 0.00223 -0.00033 0.00190 -2.02125 D157 2.17706 0.00002 0.00273 -0.00038 0.00235 2.17941 D158 0.09407 0.00003 0.00266 -0.00024 0.00242 0.09649 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009327 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-4.954727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035351 0.032270 -0.025288 2 6 0 0.037405 -0.009836 1.492605 3 6 0 1.266437 -0.058386 2.166625 4 6 0 1.354498 -0.079733 3.552390 5 6 0 0.174259 -0.056710 4.298899 6 6 0 -1.058690 -0.010862 3.648081 7 6 0 -1.151590 0.018584 2.247591 8 6 0 -2.522004 0.017789 1.561411 9 6 0 -2.429952 0.496772 0.086841 10 6 0 -1.331155 -0.289938 -0.637058 11 1 0 -1.322332 -0.050608 -1.707263 12 1 0 -1.539698 -1.366835 -0.554661 13 1 0 -2.131358 1.556586 0.082687 14 6 0 -3.815239 0.371762 -0.553007 15 6 0 -4.892565 1.222468 0.168927 16 6 0 -4.616214 2.741404 0.120641 17 1 0 -5.464590 3.280029 0.552315 18 1 0 -4.486654 3.108929 -0.902199 19 1 0 -3.718959 3.016145 0.682285 20 6 0 -4.993966 0.744582 1.626031 21 6 0 -3.625316 0.776118 2.338799 22 1 0 -3.753533 0.336256 3.334304 23 1 0 -3.304352 1.812307 2.504902 24 1 0 -5.718789 1.350071 2.184712 25 1 0 -5.375285 -0.287672 1.635231 26 6 0 -6.111537 0.897860 -0.719682 27 6 0 -5.552213 0.940483 -2.172109 28 6 0 -4.017660 0.693809 -2.049224 29 1 0 -3.453663 1.588099 -2.339581 30 1 0 -3.673792 -0.119543 -2.696030 31 1 0 -5.767919 1.924212 -2.602644 32 1 0 -6.039519 0.195143 -2.811069 33 1 0 -6.436762 -0.129727 -0.485398 34 8 0 -7.185776 1.799482 -0.476183 35 1 0 -7.928158 1.532259 -1.039167 36 1 0 -4.122496 -0.680393 -0.419982 37 1 0 -2.848696 -1.036331 1.512119 38 1 0 -1.962510 -0.002230 4.252566 39 8 0 0.285633 -0.084046 5.664770 40 1 0 -0.604100 -0.058984 6.049746 41 1 0 2.310970 -0.118952 4.063873 42 1 0 2.183302 -0.081131 1.580536 43 1 0 0.341945 1.036222 -0.358134 44 1 0 0.798617 -0.654504 -0.413767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518478 0.000000 3 C 2.515606 1.402561 0.000000 4 C 3.814770 2.445880 1.388724 0.000000 5 C 4.327332 2.810019 2.395714 1.396700 0.000000 6 C 3.833070 2.418160 2.757387 2.416066 1.394929 7 C 2.564175 1.408730 2.420606 2.827127 2.443647 8 C 3.009633 2.560483 3.837235 4.358988 3.843074 9 C 2.511186 2.884558 4.277498 5.163763 4.982939 10 C 1.531476 2.546936 3.829065 4.980802 5.165688 11 H 2.163149 3.477025 4.659269 5.901713 6.189814 12 H 2.172213 2.918904 4.122114 5.186605 5.311414 13 H 2.651382 3.024084 4.300691 5.183394 5.069027 14 C 3.901382 4.378700 5.779693 6.616971 6.296083 15 C 5.073327 5.251219 6.600355 7.222835 6.660756 16 C 5.384957 5.577435 6.828649 7.442118 6.945207 17 H 6.413339 6.479144 7.684903 8.172418 7.547671 18 H 5.539254 5.994071 7.248974 8.008120 7.667907 19 H 4.847579 4.891161 6.042366 6.600147 6.138361 20 C 5.341186 5.089366 6.334796 6.685309 5.873401 21 C 4.420713 3.840481 4.965409 5.196521 4.355727 22 H 5.072959 4.228812 5.169073 5.129580 4.063547 23 H 4.552363 3.938565 4.950357 5.136335 4.337324 24 H 6.303240 5.955009 7.125831 7.344813 6.416918 25 H 5.668744 5.421692 6.666889 7.000622 6.160024 26 C 6.246252 6.597546 7.979954 8.657249 8.099912 27 C 6.054301 6.751079 8.143484 9.028477 8.698323 28 C 4.578302 5.429846 6.801533 7.799777 7.644221 29 H 4.466517 5.424630 6.730242 7.785589 7.741875 30 H 4.573145 5.597293 6.932172 8.020476 7.983763 31 H 6.625719 7.362974 8.726900 9.624399 9.320129 32 H 6.685144 7.449338 8.844134 9.759132 9.445957 33 H 6.490469 6.770651 8.147244 8.775532 8.160908 34 O 7.447887 7.702215 9.048537 9.627935 8.967551 35 H 8.166725 8.499302 9.866500 10.480869 9.832036 36 H 4.236905 4.627355 6.009827 6.792495 6.412403 37 H 3.438496 3.063275 4.280079 4.769132 4.226589 38 H 4.721512 3.408387 3.844529 3.390987 2.137965 39 O 5.696747 4.180202 3.633133 2.367413 1.370678 40 H 6.109276 4.602333 4.310166 3.173850 1.916067 41 H 4.682152 3.434009 2.166626 1.085354 2.150500 42 H 2.684255 2.148881 1.088421 2.138954 3.380288 43 H 1.101229 2.147608 2.902975 4.190802 4.786499 44 H 1.097793 2.151580 2.689356 4.045957 4.791283 6 7 8 9 10 6 C 0.000000 7 C 1.403877 0.000000 8 C 2.548784 1.532605 0.000000 9 C 3.849738 2.555721 1.553144 0.000000 10 C 4.302852 2.906652 2.519144 1.533068 0.000000 11 H 5.361977 3.959142 3.482546 2.178361 1.096675 12 H 4.442192 3.150020 2.712908 2.162662 1.099994 13 H 4.039746 2.830584 2.169591 1.101082 2.137290 14 C 5.039256 3.881122 2.503701 1.531030 2.572077 15 C 5.322050 4.445793 3.001637 2.568625 3.952293 16 C 5.716098 4.892983 3.725535 3.133569 4.533735 17 H 6.310760 5.666829 4.507693 4.143937 5.589683 18 H 6.495312 5.531189 4.414110 3.468658 4.645403 19 H 5.003574 4.245814 3.345998 2.891943 4.286311 20 C 4.488405 3.959452 2.577402 3.000780 4.428091 21 C 2.986826 2.588725 1.548125 2.564809 3.905813 22 H 2.735165 2.837599 2.182025 3.510506 4.693799 23 H 3.110274 2.813901 2.173140 2.888292 4.264370 24 H 5.070514 4.757743 3.518936 3.993198 5.468395 25 H 4.770868 4.278828 2.870534 3.418749 4.638780 26 C 6.740504 5.846273 4.343116 3.790174 4.926433 27 C 7.414272 6.304691 4.896193 3.879207 4.657000 28 C 6.458432 5.208925 3.966192 2.668785 3.190498 29 H 6.644146 5.367035 4.307157 2.850702 3.306153 30 H 6.862821 5.551573 4.412627 3.109880 3.123515 31 H 8.061818 6.961801 5.613356 4.518067 5.333934 32 H 8.159150 7.036552 5.614531 4.638732 5.208677 33 H 6.784058 5.951829 4.420014 4.095666 5.110371 34 O 7.604478 6.855796 5.392309 4.963055 6.218371 35 H 8.458198 7.682178 6.187336 5.707048 6.855840 36 H 5.136567 4.053492 2.641014 2.123038 2.826864 37 H 2.969519 2.129303 1.104684 2.134753 2.734775 38 H 1.087367 2.162857 2.748772 4.221465 4.938604 39 O 2.424788 3.708539 4.973003 6.230975 6.509181 40 H 2.444782 3.842154 4.881536 6.260897 6.730178 41 H 3.396936 3.912432 5.444140 6.218701 5.949207 42 H 3.845801 3.402413 4.706385 4.883361 4.160858 43 H 4.371261 3.171126 3.595005 2.858745 2.153082 44 H 4.512479 3.367370 3.921713 3.464059 2.172256 11 12 13 14 15 11 H 0.000000 12 H 1.763007 0.000000 13 H 2.538015 3.050027 0.000000 14 C 2.779440 2.863705 2.154847 0.000000 15 C 4.229347 4.297649 2.782685 1.550974 0.000000 16 C 4.688947 5.176737 2.753133 2.590475 1.544625 17 H 5.775564 6.182517 3.781698 3.521379 2.169737 18 H 4.543538 5.370083 2.987840 2.839862 2.206991 19 H 4.567137 5.048735 2.238372 2.920270 2.204125 20 C 5.022358 4.598420 3.351982 2.505314 1.536818 21 C 4.728407 4.161028 2.816218 2.926110 2.552155 22 H 5.610509 4.788072 3.833233 3.887963 3.478848 23 H 5.014100 4.752039 2.703412 3.418623 2.885673 24 H 6.036407 5.687754 4.163030 3.475011 2.182274 25 H 5.258792 4.546640 4.041626 2.767125 2.159534 26 C 4.981104 5.104682 4.113336 2.361683 1.543013 27 C 4.369238 4.903073 4.143179 2.441724 2.448490 28 C 2.817071 3.552501 2.974485 1.543811 2.442362 29 H 2.761840 3.947257 2.759867 2.191360 2.914916 30 H 2.551819 3.270406 3.593018 2.203164 3.390336 31 H 4.946197 5.736120 4.535495 3.228633 2.990032 32 H 4.850839 5.270630 5.049859 3.174502 3.354292 33 H 5.258955 5.051382 4.658634 2.669915 2.154325 34 O 6.270436 6.473787 5.091019 3.661258 2.451108 35 H 6.825596 7.032205 5.904408 4.301071 3.281812 36 H 3.145575 2.675852 3.036673 1.104144 2.135579 37 H 3.696737 2.468661 3.046485 2.679865 3.329225 38 H 5.994308 5.015012 4.454920 5.163914 5.173125 39 O 7.545432 6.607474 6.300252 7.462283 7.663225 40 H 7.790193 6.797352 6.367761 7.354814 7.390337 41 H 6.819939 6.141312 6.196092 7.686795 8.298249 42 H 4.806249 4.480272 4.852007 6.382759 7.332115 43 H 2.402324 3.058412 2.565605 4.214458 5.264273 44 H 2.556608 2.448466 3.704071 4.728665 6.020972 16 17 18 19 20 16 C 0.000000 17 H 1.093710 0.000000 18 H 1.094560 1.761034 0.000000 19 H 1.093615 1.770241 1.763109 0.000000 20 C 2.529070 2.793358 3.498492 2.770613 0.000000 21 C 3.124813 3.583857 4.085092 2.787567 1.543449 22 H 4.105678 4.396929 5.115969 3.770439 2.150256 23 H 2.875570 3.260895 3.832415 2.223299 2.183402 24 H 2.722475 2.540488 3.760420 3.005397 1.097320 25 H 3.470659 3.729501 4.331872 3.816638 1.100471 26 C 2.518092 2.776913 2.749979 3.489566 2.602850 27 C 3.062044 3.592164 2.729514 3.977029 3.843942 28 C 3.042897 3.943367 2.714485 3.597723 3.803058 29 H 2.955390 3.907623 2.333680 3.352816 4.337065 30 H 4.123931 5.031480 3.781747 4.609511 4.601063 31 H 3.067655 3.447320 2.436536 4.022600 4.457827 32 H 4.135719 4.599937 3.813834 5.054363 4.591614 33 H 3.453269 3.694375 3.803359 4.318153 2.702630 34 O 2.801083 2.492451 3.030083 3.852420 3.214989 35 H 3.711625 3.414189 3.787954 4.783583 4.041435 36 H 3.499246 4.293195 3.837200 3.878432 2.641246 37 H 4.396773 5.137615 5.069025 4.227120 2.790486 38 H 5.625165 6.060499 6.528569 4.994258 4.079968 39 O 7.921404 8.397576 8.723239 7.104443 6.698672 40 H 7.687230 8.061955 8.569681 6.925922 6.283780 41 H 8.468565 9.183869 9.016029 7.591049 7.749249 42 H 7.505426 8.416941 7.799280 6.725821 7.224753 43 H 5.264998 6.291219 5.282754 4.636110 5.700343 44 H 6.413905 7.459331 6.506618 5.923132 6.298590 21 22 23 24 25 21 C 0.000000 22 H 1.095878 0.000000 23 H 1.097405 1.751685 0.000000 24 H 2.176188 2.492311 2.479050 0.000000 25 H 2.165421 2.430271 3.074899 1.761286 0.000000 26 C 3.943402 4.723387 4.372006 2.965510 2.737365 27 C 4.907977 5.824168 5.261881 4.379202 4.004436 28 C 4.406297 5.401850 4.743407 4.609852 4.047426 29 H 4.751423 5.818076 4.851967 5.065243 4.796903 30 H 5.114104 6.048061 5.560416 5.492123 4.656518 31 H 5.506971 6.467357 5.671747 4.821912 4.796475 32 H 5.717259 6.558297 6.193215 5.137564 4.521493 33 H 4.086670 4.691160 4.746091 3.136045 2.376710 34 O 4.652771 5.333024 4.894128 3.071545 3.477378 35 H 5.522396 6.163211 5.832532 3.912532 4.120888 36 H 3.159032 3.906965 3.929104 3.668156 2.438772 37 H 2.138108 2.454197 3.050898 3.792721 2.638048 38 H 2.652028 2.040966 2.854368 4.496040 4.310331 39 O 5.205525 4.682157 5.144795 7.086649 6.951593 40 H 4.857599 4.177172 4.833116 6.563838 6.504187 41 H 6.246321 6.125168 6.139381 8.376534 8.062586 42 H 5.920294 6.204509 5.878258 8.053348 7.561606 43 H 4.804192 5.558507 4.700508 6.580051 6.197815 44 H 5.403192 5.979273 5.606973 7.297054 6.515367 26 27 28 29 30 26 C 0.000000 27 C 1.556986 0.000000 28 C 2.488703 1.559103 0.000000 29 H 3.188228 2.202581 1.096428 0.000000 30 H 3.299039 2.219597 1.094597 1.758282 0.000000 31 H 2.171870 1.095268 2.209880 2.353285 2.927630 32 H 2.207465 1.096024 2.217429 2.974774 2.389336 33 H 1.102994 2.184667 2.995967 3.909961 3.538502 34 O 1.423448 2.506506 3.705932 4.176793 4.576506 35 H 1.950550 2.697938 4.124950 4.659968 4.855231 36 H 2.556753 2.782316 2.133976 3.046023 2.386688 37 H 4.400927 4.978990 4.128320 4.699916 4.385180 38 H 6.538183 7.419645 6.664883 6.943277 7.157180 39 O 9.091158 9.825823 8.867305 8.991554 9.251016 40 H 8.779098 9.647883 8.821133 9.011864 9.269049 41 H 9.739350 10.091557 8.836407 8.783464 9.028492 42 H 8.663359 8.658189 7.226868 7.066048 7.252313 43 H 6.465082 6.167720 4.688622 4.317098 4.788287 44 H 7.088980 6.780029 5.262051 5.178795 5.049490 31 32 33 34 35 31 H 0.000000 32 H 1.762637 0.000000 33 H 3.024689 2.381614 0.000000 34 O 2.558850 3.056060 2.069530 0.000000 35 H 2.695315 2.914528 2.300678 0.969273 0.000000 36 H 3.775632 3.187293 2.379777 3.941652 4.445479 37 H 5.849611 5.512517 4.205499 5.550265 6.237600 38 H 8.073798 8.158180 6.517936 7.272534 8.120718 39 O 10.441682 10.579478 9.111381 9.852967 10.724812 40 H 10.269466 10.398192 8.759741 9.453047 10.316325 41 H 10.671711 10.821006 9.859960 10.699565 11.558861 42 H 9.205559 9.326163 8.864308 9.774786 10.569177 43 H 6.569382 6.888206 6.879426 7.567238 8.312909 44 H 7.386497 7.295825 7.254738 8.353231 9.018296 36 37 38 39 40 36 H 0.000000 37 H 2.341426 0.000000 38 H 5.192124 3.060186 0.000000 39 O 7.537337 5.289176 2.656156 0.000000 40 H 7.390713 5.155916 2.253520 0.969773 0.000000 41 H 7.861912 5.828824 4.279236 2.581876 3.527736 42 H 6.642611 5.122313 4.932923 4.503568 5.267251 43 H 4.783495 4.239518 5.258084 6.126463 6.569277 44 H 4.921185 4.142188 5.461130 6.126760 6.640727 41 42 43 44 41 H 0.000000 42 H 2.486904 0.000000 43 H 4.976508 2.897847 0.000000 44 H 4.756394 2.494666 1.752198 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 1.580357 2.445843 0.201615 2 6 0 2.469201 1.218688 0.102496 3 6 0 3.845650 1.359696 0.332023 4 6 0 4.722585 0.284168 0.279311 5 6 0 4.212745 -0.981708 -0.017996 6 6 0 2.847112 -1.143305 -0.252005 7 6 0 1.956346 -0.059878 -0.192071 8 6 0 0.469276 -0.260793 -0.503732 9 6 0 -0.397835 0.907440 0.039966 10 6 0 0.197043 2.242304 -0.423234 11 1 0 -0.459000 3.076832 -0.147796 12 1 0 0.271738 2.246530 -1.520681 13 1 0 -0.352533 0.892403 1.140013 14 6 0 -1.847646 0.682125 -0.397448 15 6 0 -2.438047 -0.650345 0.133091 16 6 0 -2.518179 -0.721467 1.673996 17 1 0 -3.038913 -1.636591 1.969946 18 1 0 -3.073726 0.119180 2.101479 19 1 0 -1.528498 -0.728993 2.139257 20 6 0 -1.588688 -1.809733 -0.411170 21 6 0 -0.093114 -1.636775 -0.071204 22 1 0 0.460607 -2.441873 -0.567349 23 1 0 0.072873 -1.773906 1.004873 24 1 0 -1.949553 -2.771362 -0.024964 25 1 0 -1.701769 -1.849440 -1.505096 26 6 0 -3.864072 -0.546336 -0.447015 27 6 0 -4.268746 0.938609 -0.211681 28 6 0 -2.933334 1.731988 -0.077412 29 1 0 -2.813263 2.125765 0.938795 30 1 0 -2.889215 2.590264 -0.755320 31 1 0 -4.865822 0.998785 0.704556 32 1 0 -4.893076 1.317977 -1.028725 33 1 0 -3.802947 -0.738984 -1.531333 34 8 0 -4.738403 -1.496474 0.152141 35 1 0 -5.607074 -1.403316 -0.267645 36 1 0 -1.826522 0.586126 -1.497208 37 1 0 0.369641 -0.218812 -1.603113 38 1 0 2.477307 -2.137855 -0.489668 39 8 0 5.097759 -2.027081 -0.069996 40 1 0 4.608998 -2.837987 -0.279768 41 1 0 5.786470 0.404786 0.457053 42 1 0 4.239014 2.348950 0.558518 43 1 0 1.451528 2.712498 1.262277 44 1 0 2.084973 3.304339 -0.260441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051747 0.1861190 0.1591402 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 1618.6492245616 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000010 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) = -850.816098199 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000036474 -0.000009643 0.000032479 2 6 0.000022599 0.000000721 -0.000058081 3 6 -0.000014220 0.000006712 0.000038254 4 6 0.000045385 -0.000002324 -0.000027276 5 6 -0.000065776 0.000008190 -0.000063279 6 6 0.000025170 -0.000003309 0.000067127 7 6 -0.000071791 -0.000002703 -0.000026094 8 6 0.000052148 -0.000018424 0.000035444 9 6 -0.000020769 0.000007233 -0.000053837 10 6 0.000004867 0.000022284 0.000031957 11 1 -0.000001391 -0.000003267 -0.000013273 12 1 -0.000006747 -0.000015687 -0.000002254 13 1 -0.000001990 0.000024008 0.000005721 14 6 0.000051153 0.000020466 -0.000036176 15 6 -0.000019759 -0.000033385 0.000000482 16 6 0.000018421 0.000072636 0.000001218 17 1 -0.000009352 -0.000006968 -0.000004238 18 1 0.000000224 -0.000007720 -0.000016638 19 1 0.000009585 -0.000020290 -0.000005446 20 6 0.000023305 0.000008529 -0.000008006 21 6 -0.000034005 -0.000001046 0.000008727 22 1 0.000003484 -0.000004099 0.000009390 23 1 0.000005302 0.000004524 -0.000005348 24 1 -0.000006080 0.000009814 -0.000004141 25 1 -0.000001494 -0.000004231 0.000006222 26 6 0.000010403 0.000008610 0.000055067 27 6 0.000018886 0.000014231 -0.000050931 28 6 -0.000029143 -0.000028879 0.000069441 29 1 0.000011740 0.000012091 -0.000004503 30 1 0.000001949 -0.000007219 -0.000016710 31 1 0.000010427 0.000005247 -0.000008871 32 1 -0.000005877 -0.000018625 0.000006994 33 1 -0.000010506 -0.000000788 -0.000002721 34 8 0.000020585 -0.000015625 0.000003632 35 1 -0.000014258 0.000003787 -0.000017207 36 1 -0.000009974 -0.000025406 0.000004340 37 1 -0.000006967 -0.000002641 0.000012069 38 1 -0.000002306 0.000012445 0.000001034 39 8 0.000005035 0.000005275 0.000038385 40 1 0.000002030 0.000002729 0.000004017 41 1 -0.000005298 0.000001038 0.000022724 42 1 0.000006575 -0.000005229 -0.000016060 43 1 0.000014094 0.000003566 -0.000000947 44 1 0.000010808 -0.000016628 -0.000012687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072636 RMS 0.000023870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041351 RMS 0.000009867 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= -7.59D-07 DEPred=-4.95D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.63D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00228 0.00265 0.00494 0.00534 Eigenvalues --- 0.00612 0.00900 0.01197 0.01368 0.01639 Eigenvalues --- 0.01672 0.02003 0.02206 0.02304 0.02541 Eigenvalues --- 0.02734 0.02805 0.02825 0.02845 0.02863 Eigenvalues --- 0.02879 0.03086 0.03360 0.03510 0.03684 Eigenvalues --- 0.03919 0.04079 0.04431 0.04474 0.04520 Eigenvalues --- 0.04690 0.04870 0.04995 0.05052 0.05187 Eigenvalues --- 0.05238 0.05302 0.05388 0.05522 0.05557 Eigenvalues --- 0.05625 0.05683 0.05868 0.05916 0.06256 Eigenvalues --- 0.06907 0.07172 0.07244 0.07425 0.07900 Eigenvalues --- 0.08029 0.08204 0.08351 0.08572 0.09510 Eigenvalues --- 0.10017 0.11145 0.11617 0.11901 0.13596 Eigenvalues --- 0.13950 0.15461 0.15720 0.15993 0.16000 Eigenvalues --- 0.16020 0.16035 0.16068 0.16133 0.16619 Eigenvalues --- 0.16944 0.18524 0.18765 0.19557 0.21105 Eigenvalues --- 0.22163 0.22274 0.22961 0.24679 0.24795 Eigenvalues --- 0.24918 0.26178 0.26403 0.27066 0.27759 Eigenvalues --- 0.27918 0.28173 0.28273 0.28684 0.28813 Eigenvalues --- 0.28988 0.29111 0.29966 0.30512 0.31730 Eigenvalues --- 0.31809 0.31899 0.31954 0.31976 0.31982 Eigenvalues --- 0.31989 0.32005 0.32013 0.32018 0.32082 Eigenvalues --- 0.32098 0.32139 0.32177 0.32239 0.32329 Eigenvalues --- 0.32494 0.32915 0.33201 0.33287 0.33773 Eigenvalues --- 0.36179 0.44643 0.47192 0.50193 0.53179 Eigenvalues --- 0.53209 0.54138 0.55109 0.56739 0.59468 Eigenvalues --- 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.88202334D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07260 0.15110 -0.41887 0.13593 0.05923 Iteration 1 RMS(Cart)= 0.00031709 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86951 -0.00002 -0.00007 -0.00001 -0.00008 2.86943 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 0.00005 0.00001 0.00005 2.07458 R5 2.65046 0.00001 0.00004 -0.00001 0.00003 2.65049 R6 2.66211 0.00004 0.00016 -0.00003 0.00013 2.66224 R7 2.62431 -0.00001 0.00010 -0.00008 0.00002 2.62433 R8 2.05682 0.00002 0.00003 0.00001 0.00004 2.05686 R9 2.63938 0.00003 0.00005 0.00001 0.00006 2.63944 R10 2.05102 0.00001 -0.00001 0.00001 0.00000 2.05102 R11 2.63603 -0.00003 0.00007 -0.00010 -0.00003 2.63601 R12 2.59021 0.00004 0.00001 0.00007 0.00008 2.59028 R13 2.65294 0.00004 0.00008 0.00000 0.00009 2.65303 R14 2.05483 0.00000 -0.00003 0.00002 -0.00001 2.05481 R15 2.89620 -0.00004 -0.00004 -0.00010 -0.00014 2.89607 R16 2.93502 0.00004 0.00009 0.00005 0.00014 2.93516 R17 2.92553 0.00001 0.00006 0.00001 0.00007 2.92560 R18 2.08755 0.00000 -0.00001 0.00002 0.00001 2.08756 R19 2.89708 -0.00002 -0.00004 -0.00003 -0.00007 2.89700 R20 2.08074 0.00002 0.00004 0.00003 0.00007 2.08081 R21 2.89323 -0.00004 -0.00009 -0.00005 -0.00015 2.89308 R22 2.07241 0.00001 0.00002 0.00002 0.00003 2.07245 R23 2.07869 0.00001 0.00002 0.00001 0.00003 2.07872 R24 2.93092 0.00000 0.00006 -0.00003 0.00003 2.93094 R25 2.91738 -0.00004 -0.00011 -0.00006 -0.00017 2.91721 R26 2.08653 0.00003 0.00006 0.00002 0.00008 2.08661 R27 2.91892 0.00004 0.00007 0.00009 0.00016 2.91908 R28 2.90417 0.00001 0.00000 0.00001 0.00001 2.90418 R29 2.91587 -0.00001 -0.00001 -0.00001 -0.00002 2.91585 R30 2.06681 0.00000 0.00000 -0.00001 0.00000 2.06681 R31 2.06842 0.00001 0.00002 0.00000 0.00001 2.06843 R32 2.06663 0.00000 -0.00002 0.00001 -0.00001 2.06662 R33 2.91670 -0.00001 0.00002 -0.00004 -0.00002 2.91668 R34 2.07363 0.00001 0.00000 0.00001 0.00001 2.07364 R35 2.07959 0.00001 0.00001 0.00001 0.00001 2.07960 R36 2.07091 0.00001 -0.00001 0.00002 0.00002 2.07093 R37 2.07379 0.00000 0.00000 -0.00001 0.00000 2.07379 R38 2.94228 0.00003 0.00015 0.00002 0.00017 2.94245 R39 2.08436 0.00000 -0.00002 0.00003 0.00001 2.08436 R40 2.68993 -0.00001 0.00002 -0.00004 -0.00002 2.68991 R41 2.94628 -0.00002 -0.00002 -0.00003 -0.00005 2.94622 R42 2.06976 0.00001 0.00001 0.00001 0.00002 2.06977 R43 2.07119 0.00001 0.00002 0.00000 0.00001 2.07120 R44 2.07195 0.00002 0.00004 0.00001 0.00005 2.07200 R45 2.06849 0.00001 0.00001 0.00001 0.00003 2.06852 R46 1.83166 0.00002 0.00008 -0.00003 0.00006 1.83172 R47 1.83261 0.00000 -0.00001 0.00001 0.00000 1.83260 A1 1.97652 0.00000 0.00002 0.00005 0.00007 1.97659 A2 1.90396 -0.00001 0.00001 -0.00004 -0.00003 1.90394 A3 1.91288 0.00001 -0.00001 0.00005 0.00004 1.91292 A4 1.89598 0.00000 0.00004 0.00002 0.00006 1.89604 A5 1.92559 0.00000 0.00000 -0.00006 -0.00006 1.92553 A6 1.84399 0.00000 -0.00007 -0.00002 -0.00009 1.84390 A7 2.07433 0.00000 -0.00002 0.00000 -0.00002 2.07431 A8 2.13415 0.00001 0.00006 -0.00002 0.00004 2.13419 A9 2.07458 -0.00001 -0.00004 0.00002 -0.00002 2.07456 A10 2.13606 0.00001 0.00006 -0.00001 0.00004 2.13610 A11 2.07158 -0.00001 -0.00006 -0.00003 -0.00009 2.07148 A12 2.07555 0.00001 0.00000 0.00005 0.00005 2.07560 A13 2.07089 -0.00001 -0.00008 0.00001 -0.00007 2.07082 A14 2.12550 0.00002 0.00009 0.00008 0.00017 2.12567 A15 2.08678 -0.00002 -0.00001 -0.00009 -0.00010 2.08669 A16 2.09217 0.00002 0.00010 0.00000 0.00011 2.09227 A17 2.05287 -0.00002 -0.00011 0.00000 -0.00011 2.05276 A18 2.13815 0.00000 0.00001 0.00000 0.00001 2.13815 A19 2.12306 -0.00001 -0.00007 0.00001 -0.00006 2.12300 A20 2.06641 0.00001 0.00002 0.00001 0.00003 2.06644 A21 2.09371 0.00000 0.00005 -0.00003 0.00002 2.09373 A22 2.06959 0.00000 0.00002 -0.00003 0.00000 2.06959 A23 2.11150 -0.00001 -0.00004 0.00001 -0.00003 2.11147 A24 2.10111 0.00001 0.00002 0.00001 0.00003 2.10114 A25 1.95187 0.00000 -0.00001 -0.00001 -0.00002 1.95185 A26 1.99564 0.00001 0.00001 -0.00002 -0.00001 1.99563 A27 1.85971 0.00000 0.00004 0.00002 0.00006 1.85976 A28 1.94757 -0.00001 -0.00001 -0.00003 -0.00004 1.94753 A29 1.84361 0.00001 0.00003 0.00006 0.00009 1.84370 A30 1.85361 0.00000 -0.00005 -0.00002 -0.00006 1.85355 A31 1.90978 0.00000 0.00006 -0.00004 0.00003 1.90980 A32 1.89282 0.00000 -0.00006 0.00001 -0.00005 1.89278 A33 1.89438 0.00001 -0.00002 0.00001 -0.00001 1.89437 A34 1.87316 0.00001 0.00005 0.00008 0.00013 1.87329 A35 1.99245 -0.00001 -0.00005 -0.00008 -0.00013 1.99232 A36 1.89904 0.00000 0.00000 0.00003 0.00003 1.89907 A37 1.92084 0.00000 0.00008 0.00005 0.00013 1.92097 A38 1.91424 0.00000 0.00003 -0.00002 0.00001 1.91425 A39 1.92326 0.00000 0.00000 0.00000 0.00000 1.92327 A40 1.93325 0.00000 -0.00005 0.00002 -0.00003 1.93322 A41 1.90830 0.00000 -0.00002 -0.00002 -0.00005 1.90826 A42 1.86322 0.00000 -0.00004 -0.00004 -0.00007 1.86315 A43 1.97053 0.00000 -0.00001 -0.00008 -0.00009 1.97044 A44 2.10208 0.00000 0.00005 -0.00005 0.00000 2.10207 A45 1.85380 0.00000 0.00004 0.00005 0.00008 1.85388 A46 1.81896 0.00000 0.00001 -0.00003 -0.00002 1.81894 A47 1.84762 0.00000 -0.00008 0.00008 0.00000 1.84762 A48 1.85361 0.00000 -0.00003 0.00007 0.00004 1.85365 A49 1.98291 -0.00001 0.00001 -0.00010 -0.00009 1.98282 A50 1.89294 0.00000 0.00003 -0.00002 0.00001 1.89295 A51 1.73685 0.00000 0.00006 -0.00002 0.00004 1.73688 A52 1.92541 0.00000 0.00001 0.00003 0.00004 1.92545 A53 1.90732 0.00000 -0.00006 0.00009 0.00003 1.90735 A54 2.01360 0.00000 -0.00004 0.00002 -0.00002 2.01358 A55 1.91046 -0.00001 -0.00003 -0.00002 -0.00005 1.91040 A56 1.96122 -0.00001 -0.00006 -0.00003 -0.00009 1.96113 A57 1.95819 -0.00002 -0.00012 -0.00003 -0.00015 1.95804 A58 1.87055 0.00001 -0.00004 0.00007 0.00003 1.87058 A59 1.88598 0.00002 0.00015 0.00004 0.00019 1.88617 A60 1.87386 0.00002 0.00011 -0.00001 0.00010 1.87396 A61 1.95302 0.00001 0.00000 0.00009 0.00009 1.95311 A62 1.93342 -0.00001 -0.00006 -0.00002 -0.00008 1.93334 A63 1.89914 0.00000 0.00001 0.00001 0.00002 1.89915 A64 1.91701 0.00000 0.00004 -0.00002 0.00002 1.91703 A65 1.89924 0.00000 -0.00002 -0.00004 -0.00005 1.89919 A66 1.85923 0.00000 0.00003 -0.00003 -0.00001 1.85922 A67 1.97150 -0.00001 -0.00003 0.00002 0.00000 1.97149 A68 1.92083 0.00000 -0.00004 0.00000 -0.00004 1.92079 A69 1.90718 0.00000 -0.00001 -0.00006 -0.00007 1.90712 A70 1.88342 0.00001 0.00008 0.00001 0.00009 1.88351 A71 1.92681 0.00000 -0.00004 0.00002 -0.00001 1.92680 A72 1.85013 0.00000 0.00004 0.00000 0.00003 1.85016 A73 1.82107 0.00000 0.00006 -0.00002 0.00004 1.82111 A74 1.88242 0.00001 0.00003 0.00005 0.00008 1.88250 A75 1.94381 0.00000 -0.00007 0.00010 0.00003 1.94384 A76 1.90664 0.00000 -0.00002 -0.00006 -0.00008 1.90656 A77 1.99692 0.00000 0.00002 -0.00001 0.00001 1.99693 A78 1.90842 0.00000 -0.00002 -0.00005 -0.00008 1.90835 A79 1.85014 -0.00001 -0.00001 -0.00005 -0.00006 1.85007 A80 1.89708 0.00001 0.00013 0.00004 0.00017 1.89726 A81 1.94496 0.00000 -0.00016 -0.00002 -0.00018 1.94478 A82 1.94650 0.00000 0.00004 -0.00003 0.00001 1.94651 A83 1.95624 0.00001 -0.00007 0.00003 -0.00005 1.95619 A84 1.86927 0.00000 0.00008 0.00004 0.00012 1.86939 A85 1.81156 0.00002 0.00004 0.00005 0.00008 1.81164 A86 1.93838 0.00000 -0.00014 0.00003 -0.00010 1.93827 A87 1.95680 0.00000 0.00017 -0.00001 0.00016 1.95697 A88 1.93518 -0.00001 -0.00004 -0.00002 -0.00006 1.93512 A89 1.96080 -0.00001 -0.00003 0.00000 -0.00003 1.96077 A90 1.86292 0.00000 -0.00001 -0.00005 -0.00006 1.86287 A91 1.87972 0.00001 0.00001 0.00004 0.00004 1.87976 A92 1.89707 0.00001 0.00006 0.00001 0.00007 1.89714 D1 2.87396 0.00001 0.00020 0.00019 0.00039 2.87435 D2 -0.28478 0.00000 0.00022 0.00010 0.00032 -0.28446 D3 -1.29555 0.00001 0.00027 0.00022 0.00049 -1.29506 D4 1.82889 0.00001 0.00029 0.00013 0.00042 1.82931 D5 0.71563 0.00000 0.00020 0.00020 0.00039 0.71603 D6 -2.44311 0.00000 0.00021 0.00011 0.00032 -2.44279 D7 0.81470 0.00000 -0.00022 -0.00017 -0.00038 0.81431 D8 2.94578 0.00000 -0.00021 -0.00012 -0.00033 2.94545 D9 -1.29115 0.00000 -0.00024 -0.00017 -0.00041 -1.29156 D10 -1.30347 0.00000 -0.00027 -0.00016 -0.00044 -1.30391 D11 0.82761 0.00000 -0.00027 -0.00012 -0.00039 0.82723 D12 2.87387 0.00000 -0.00029 -0.00017 -0.00046 2.87340 D13 2.96604 0.00000 -0.00022 -0.00011 -0.00033 2.96571 D14 -1.18607 0.00000 -0.00021 -0.00006 -0.00028 -1.18634 D15 0.86019 0.00000 -0.00024 -0.00012 -0.00036 0.85983 D16 3.12524 0.00000 0.00006 -0.00011 -0.00005 3.12519 D17 -0.01748 0.00000 0.00004 -0.00012 -0.00009 -0.01756 D18 0.00020 0.00000 0.00004 -0.00002 0.00002 0.00022 D19 3.14067 0.00000 0.00002 -0.00003 -0.00001 3.14066 D20 -3.13092 0.00000 -0.00006 0.00017 0.00010 -3.13082 D21 0.05828 0.00000 -0.00012 0.00012 0.00000 0.05829 D22 -0.00647 0.00000 -0.00005 0.00007 0.00003 -0.00645 D23 -3.10046 0.00000 -0.00010 0.00003 -0.00007 -3.10053 D24 0.00406 0.00000 0.00000 -0.00004 -0.00004 0.00402 D25 3.13985 0.00000 0.00001 -0.00001 0.00001 3.13986 D26 -3.13641 0.00000 0.00002 -0.00003 0.00000 -3.13641 D27 -0.00062 0.00000 0.00004 0.00000 0.00004 -0.00058 D28 -0.00191 0.00000 -0.00004 0.00005 0.00001 -0.00190 D29 3.13698 0.00000 -0.00003 0.00004 0.00001 3.13699 D30 -3.13783 0.00000 -0.00005 0.00002 -0.00003 -3.13787 D31 0.00106 0.00000 -0.00005 0.00001 -0.00004 0.00102 D32 -0.00452 0.00000 0.00004 0.00000 0.00003 -0.00448 D33 3.13271 0.00000 0.00005 0.00008 0.00014 3.13285 D34 3.13991 0.00000 0.00003 0.00001 0.00004 3.13995 D35 -0.00604 0.00000 0.00004 0.00009 0.00014 -0.00591 D36 3.13660 0.00000 0.00007 0.00006 0.00013 3.13672 D37 -0.00777 0.00000 0.00007 0.00005 0.00012 -0.00765 D38 0.00872 0.00000 0.00001 -0.00006 -0.00005 0.00867 D39 3.10300 0.00000 0.00006 -0.00001 0.00004 3.10304 D40 -3.12844 0.00000 -0.00001 -0.00015 -0.00016 -3.12860 D41 -0.03416 -0.00001 0.00004 -0.00010 -0.00006 -0.03422 D42 -0.36273 0.00000 0.00004 -0.00023 -0.00019 -0.36291 D43 -2.59753 0.00000 0.00006 -0.00017 -0.00010 -2.59764 D44 1.64361 0.00000 0.00009 -0.00015 -0.00006 1.64355 D45 2.82733 0.00000 -0.00001 -0.00028 -0.00029 2.82704 D46 0.59252 0.00000 0.00001 -0.00022 -0.00020 0.59232 D47 -1.44952 0.00000 0.00004 -0.00020 -0.00016 -1.44967 D48 0.88726 0.00000 -0.00004 0.00012 0.00007 0.88733 D49 -1.15086 0.00000 -0.00011 0.00004 -0.00007 -1.15093 D50 3.07184 -0.00001 -0.00007 -0.00001 -0.00008 3.07176 D51 -3.13575 0.00001 -0.00005 0.00006 0.00001 -3.13575 D52 1.10931 0.00000 -0.00012 -0.00002 -0.00014 1.10917 D53 -0.95117 -0.00001 -0.00008 -0.00006 -0.00014 -0.95132 D54 -1.12893 0.00000 -0.00010 0.00007 -0.00004 -1.12897 D55 3.11613 0.00000 -0.00017 -0.00001 -0.00018 3.11595 D56 1.05565 -0.00001 -0.00013 -0.00006 -0.00019 1.05546 D57 -3.13266 -0.00001 0.00001 -0.00022 -0.00021 -3.13286 D58 -1.02642 0.00000 0.00007 -0.00019 -0.00012 -1.02654 D59 0.99841 0.00000 0.00009 -0.00023 -0.00014 0.99827 D60 0.91354 -0.00001 0.00003 -0.00017 -0.00014 0.91340 D61 3.01978 0.00000 0.00009 -0.00014 -0.00005 3.01973 D62 -1.23858 0.00000 0.00010 -0.00017 -0.00007 -1.23865 D63 -1.08711 -0.00001 0.00003 -0.00022 -0.00019 -1.08730 D64 1.01913 0.00000 0.00009 -0.00019 -0.00010 1.01902 D65 3.04395 0.00000 0.00011 -0.00023 -0.00012 3.04383 D66 -1.13306 0.00000 0.00012 0.00009 0.00021 -1.13285 D67 3.03035 0.00000 0.00007 0.00006 0.00013 3.03048 D68 0.98176 0.00000 0.00016 0.00011 0.00027 0.98203 D69 0.91744 0.00000 0.00012 0.00013 0.00025 0.91769 D70 -1.20233 0.00000 0.00007 0.00010 0.00017 -1.20217 D71 3.03227 0.00000 0.00016 0.00015 0.00030 3.03257 D72 3.02346 0.00000 0.00013 0.00017 0.00030 3.02376 D73 0.90369 0.00000 0.00008 0.00014 0.00022 0.90391 D74 -1.14489 0.00000 0.00017 0.00019 0.00036 -1.14454 D75 1.04587 0.00000 0.00004 0.00020 0.00023 1.04610 D76 -3.07509 0.00000 0.00008 0.00003 0.00011 -3.07499 D77 -0.97146 0.00000 0.00011 0.00012 0.00023 -0.97123 D78 -3.10222 0.00000 0.00007 0.00010 0.00017 -3.10205 D79 -0.93999 0.00000 0.00012 -0.00007 0.00005 -0.93995 D80 1.16364 0.00000 0.00015 0.00002 0.00017 1.16381 D81 -1.01067 0.00000 0.00011 0.00016 0.00028 -1.01039 D82 1.15156 0.00000 0.00016 -0.00001 0.00015 1.15171 D83 -3.02800 0.00000 0.00019 0.00008 0.00027 -3.02772 D84 1.09715 0.00000 0.00003 -0.00015 -0.00011 1.09704 D85 -1.05053 0.00000 -0.00001 -0.00010 -0.00010 -1.05063 D86 3.12207 0.00000 0.00000 -0.00010 -0.00009 3.12198 D87 -1.21384 0.00000 -0.00003 0.00001 -0.00002 -1.21386 D88 2.92166 0.00000 -0.00007 0.00005 -0.00001 2.92165 D89 0.81108 0.00000 -0.00006 0.00005 -0.00001 0.81107 D90 3.11818 0.00000 0.00003 -0.00009 -0.00006 3.11812 D91 0.97050 0.00000 -0.00001 -0.00004 -0.00005 0.97045 D92 -1.14009 0.00000 0.00000 -0.00004 -0.00004 -1.14013 D93 -2.80309 0.00000 -0.00023 0.00018 -0.00006 -2.80314 D94 -0.72275 0.00000 -0.00033 0.00019 -0.00013 -0.72288 D95 1.35969 0.00000 -0.00031 0.00015 -0.00016 1.35952 D96 -0.57046 0.00000 -0.00021 0.00000 -0.00021 -0.57067 D97 1.50988 0.00000 -0.00030 0.00001 -0.00029 1.50959 D98 -2.69087 0.00000 -0.00029 -0.00003 -0.00032 -2.69119 D99 1.37637 0.00000 -0.00030 0.00010 -0.00020 1.37617 D100 -2.82648 0.00000 -0.00039 0.00011 -0.00028 -2.82675 D101 -0.74404 0.00000 -0.00038 0.00007 -0.00031 -0.74435 D102 3.03682 0.00000 0.00036 0.00025 0.00060 3.03743 D103 0.96072 0.00000 0.00046 0.00019 0.00066 0.96137 D104 -1.15282 0.00000 0.00045 0.00026 0.00070 -1.15211 D105 -1.11659 0.00000 0.00041 0.00016 0.00058 -1.11601 D106 3.09049 0.00000 0.00052 0.00011 0.00063 3.09111 D107 0.97695 0.00000 0.00050 0.00017 0.00068 0.97763 D108 1.11481 0.00000 0.00032 0.00028 0.00059 1.11540 D109 -0.96130 0.00000 0.00042 0.00022 0.00065 -0.96066 D110 -3.07483 0.00000 0.00041 0.00029 0.00069 -3.07414 D111 0.95568 0.00000 -0.00003 -0.00006 -0.00009 0.95559 D112 3.10130 0.00000 -0.00002 -0.00003 -0.00005 3.10124 D113 -1.14360 0.00000 -0.00002 -0.00008 -0.00010 -1.14370 D114 -1.22635 0.00000 -0.00007 0.00007 0.00000 -1.22635 D115 0.91927 0.00001 -0.00006 0.00010 0.00004 0.91931 D116 2.95756 0.00000 -0.00006 0.00005 -0.00001 2.95755 D117 2.88526 0.00000 0.00003 -0.00009 -0.00005 2.88520 D118 -1.25231 0.00000 0.00004 -0.00006 -0.00002 -1.25233 D119 0.78598 0.00000 0.00005 -0.00011 -0.00006 0.78591 D120 -0.73370 0.00000 0.00032 -0.00010 0.00022 -0.73348 D121 1.29238 0.00000 0.00034 -0.00016 0.00019 1.29257 D122 -2.89668 0.00001 0.00030 -0.00013 0.00017 -2.89652 D123 1.34792 0.00000 0.00034 -0.00019 0.00015 1.34807 D124 -2.90918 0.00000 0.00036 -0.00025 0.00011 -2.90907 D125 -0.81506 0.00000 0.00031 -0.00022 0.00009 -0.81497 D126 -2.75427 0.00000 0.00027 -0.00007 0.00020 -2.75407 D127 -0.72818 0.00000 0.00029 -0.00012 0.00017 -0.72802 D128 1.36594 0.00000 0.00024 -0.00010 0.00015 1.36608 D129 -0.92189 0.00000 0.00002 0.00019 0.00021 -0.92167 D130 -3.04931 0.00000 0.00003 0.00017 0.00020 -3.04911 D131 1.21933 -0.00001 -0.00004 0.00015 0.00011 1.21944 D132 -3.07678 0.00001 0.00007 0.00017 0.00023 -3.07655 D133 1.07899 0.00000 0.00007 0.00014 0.00022 1.07920 D134 -0.93557 0.00000 0.00001 0.00013 0.00013 -0.93543 D135 1.17733 0.00001 0.00002 0.00024 0.00026 1.17759 D136 -0.95009 0.00000 0.00003 0.00022 0.00025 -0.94984 D137 -2.96464 0.00000 -0.00004 0.00020 0.00016 -2.96448 D138 0.39952 0.00000 -0.00044 0.00010 -0.00034 0.39918 D139 -1.69493 0.00001 -0.00055 0.00014 -0.00041 -1.69533 D140 2.53226 0.00000 -0.00063 0.00008 -0.00055 2.53171 D141 -1.60960 0.00000 -0.00050 0.00007 -0.00042 -1.61002 D142 2.57914 0.00000 -0.00061 0.00012 -0.00049 2.57865 D143 0.52314 -0.00001 -0.00069 0.00006 -0.00063 0.52251 D144 2.52788 0.00000 -0.00047 0.00020 -0.00027 2.52761 D145 0.43343 0.00001 -0.00058 0.00025 -0.00033 0.43310 D146 -1.62256 0.00000 -0.00066 0.00019 -0.00047 -1.62304 D147 -3.11223 -0.00001 -0.00056 -0.00094 -0.00150 -3.11373 D148 1.11119 0.00000 -0.00060 -0.00098 -0.00159 1.10961 D149 -1.03355 0.00000 -0.00058 -0.00085 -0.00143 -1.03498 D150 0.10428 0.00000 0.00040 -0.00006 0.00034 0.10463 D151 -1.97824 0.00000 0.00056 -0.00011 0.00045 -1.97779 D152 2.22202 0.00000 0.00062 -0.00004 0.00058 2.22260 D153 2.16618 0.00000 0.00057 -0.00006 0.00052 2.16669 D154 0.08366 0.00000 0.00073 -0.00011 0.00062 0.08428 D155 -1.99927 0.00001 0.00079 -0.00004 0.00075 -1.99852 D156 -2.02125 0.00001 0.00065 -0.00001 0.00063 -2.02062 D157 2.17941 0.00001 0.00081 -0.00007 0.00074 2.18015 D158 0.09649 0.00001 0.00086 0.00001 0.00087 0.09736 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-9.854549D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035274 0.032179 -0.025311 2 6 0 0.037327 -0.009913 1.492540 3 6 0 1.266389 -0.058329 2.166546 4 6 0 1.354539 -0.079598 3.552319 5 6 0 0.174268 -0.056582 4.298834 6 6 0 -1.058734 -0.010836 3.648141 7 6 0 -1.151698 0.018475 2.247607 8 6 0 -2.522054 0.017630 1.561475 9 6 0 -2.430041 0.496883 0.086912 10 6 0 -1.331260 -0.289621 -0.637151 11 1 0 -1.322422 -0.049967 -1.707300 12 1 0 -1.539941 -1.366541 -0.555152 13 1 0 -2.131625 1.556784 0.082981 14 6 0 -3.815223 0.371717 -0.552948 15 6 0 -4.892565 1.222422 0.168995 16 6 0 -4.616048 2.741414 0.120695 17 1 0 -5.464139 3.280045 0.552917 18 1 0 -4.487096 3.108944 -0.902227 19 1 0 -3.718366 3.015822 0.681805 20 6 0 -4.994013 0.744498 1.626089 21 6 0 -3.625430 0.775826 2.338973 22 1 0 -3.753652 0.335757 3.334395 23 1 0 -3.304414 1.811971 2.505252 24 1 0 -5.718821 1.350065 2.184713 25 1 0 -5.375443 -0.287723 1.635277 26 6 0 -6.111544 0.897883 -0.719605 27 6 0 -5.552188 0.940197 -2.172125 28 6 0 -4.017633 0.693800 -2.049067 29 1 0 -3.453811 1.588296 -2.339227 30 1 0 -3.673522 -0.119314 -2.696066 31 1 0 -5.768022 1.923706 -2.603120 32 1 0 -6.039340 0.194398 -2.810681 33 1 0 -6.436986 -0.129629 -0.485275 34 8 0 -7.185695 1.799635 -0.476255 35 1 0 -7.927657 1.533277 -1.040254 36 1 0 -4.122480 -0.680483 -0.419914 37 1 0 -2.848740 -1.036494 1.512114 38 1 0 -1.962506 -0.002079 4.252684 39 8 0 0.285790 -0.083829 5.664736 40 1 0 -0.603879 -0.058904 6.049863 41 1 0 2.310961 -0.118705 4.063904 42 1 0 2.183206 -0.081061 1.580342 43 1 0 0.342260 1.036030 -0.358146 44 1 0 0.798347 -0.654825 -0.413843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518436 0.000000 3 C 2.515565 1.402577 0.000000 4 C 3.814759 2.445934 1.388737 0.000000 5 C 4.327288 2.810021 2.395701 1.396730 0.000000 6 C 3.833139 2.418257 2.757458 2.416153 1.394914 7 C 2.564224 1.408798 2.420664 2.827210 2.443635 8 C 3.009656 2.560457 3.837210 4.359000 3.843019 9 C 2.511240 2.884534 4.277468 5.163761 4.982875 10 C 1.531443 2.546929 3.829097 4.980891 5.165740 11 H 2.163141 3.476996 4.659259 5.901745 6.189812 12 H 2.172200 2.919119 4.122444 5.187057 5.311844 13 H 2.651717 3.024194 4.300736 5.183376 5.068876 14 C 3.901284 4.378562 5.779564 6.616898 6.295972 15 C 5.073266 5.251119 6.600245 7.222772 6.660646 16 C 5.384800 5.577245 6.828406 7.441913 6.944980 17 H 6.412997 6.478645 7.684305 8.171780 7.546960 18 H 5.539612 5.994380 7.249247 8.008401 7.668110 19 H 4.846850 4.890562 6.041742 6.599685 6.138010 20 C 5.341184 5.089337 6.334765 6.685328 5.873365 21 C 4.420814 3.840523 4.965424 5.196542 4.355647 22 H 5.073041 4.228881 5.169138 5.129681 4.063573 23 H 4.552463 3.938537 4.950250 5.136168 4.337010 24 H 6.303224 5.954987 7.125802 7.344842 6.416904 25 H 5.668840 5.421773 6.666993 7.000787 6.160134 26 C 6.246188 6.597446 7.979856 8.657205 8.099825 27 C 6.054176 6.750937 8.143347 9.028406 8.698228 28 C 4.578142 5.429631 6.801321 7.799609 7.644014 29 H 4.466478 5.424459 6.730055 7.785397 7.741604 30 H 4.572861 5.597034 6.931914 8.020305 7.983612 31 H 6.625800 7.363110 8.727033 9.624631 9.320371 32 H 6.684724 7.448848 8.843660 9.758703 9.445481 33 H 6.490601 6.770731 8.147344 8.775678 8.160987 34 O 7.447795 7.702120 9.048433 9.627903 8.967500 35 H 8.166498 8.499262 9.866471 10.481043 9.832330 36 H 4.236806 4.627217 6.009722 6.792454 6.412322 37 H 3.438499 3.063271 4.280113 4.769239 4.226655 38 H 4.721603 3.408487 3.844593 3.391063 2.137966 39 O 5.696740 4.180241 3.633120 2.367393 1.370718 40 H 6.109382 4.602470 4.310227 3.173887 1.916147 41 H 4.682221 3.434117 2.166736 1.085353 2.150467 42 H 2.684130 2.148853 1.088442 2.139014 3.380330 43 H 1.101244 2.147562 2.902707 4.190593 4.786386 44 H 1.097821 2.151595 2.689475 4.046069 4.791314 6 7 8 9 10 6 C 0.000000 7 C 1.403922 0.000000 8 C 2.548783 1.532532 0.000000 9 C 3.849756 2.555708 1.553219 0.000000 10 C 4.302990 2.906715 2.519197 1.533028 0.000000 11 H 5.362072 3.959183 3.482611 2.178316 1.096692 12 H 4.442654 3.150312 2.713040 2.162608 1.100012 13 H 4.039665 2.830593 2.169648 1.101117 2.137379 14 C 5.039220 3.881012 2.503687 1.530953 2.571874 15 C 5.321996 4.445694 3.001640 2.568495 3.952093 16 C 5.715964 4.892839 3.725541 3.133319 4.533359 17 H 6.310143 5.666301 4.507373 4.143537 5.589228 18 H 6.495579 5.531486 4.414459 3.468824 4.645409 19 H 5.003345 4.245423 3.345765 2.891148 4.285310 20 C 4.488390 3.959391 2.577420 3.000722 4.428027 21 C 2.986752 2.588682 1.548161 2.564867 3.905855 22 H 2.735169 2.837594 2.182036 3.510563 4.693853 23 H 3.109968 2.813751 2.173122 2.888313 4.264355 24 H 5.070511 4.757699 3.518966 3.993089 5.468288 25 H 4.770982 4.278870 2.870630 3.418835 4.638895 26 C 6.740466 5.846177 4.343111 3.790084 4.926265 27 C 7.414249 6.304595 4.896184 3.879120 4.656698 28 C 6.458311 5.208748 3.966104 2.668638 3.190177 29 H 6.643959 5.366853 4.307045 2.850515 3.305883 30 H 6.862788 5.551441 4.412629 3.109808 3.123193 31 H 8.062141 6.962033 5.613670 4.518209 5.333734 32 H 8.158734 7.036069 5.614116 4.638381 5.208121 33 H 6.784160 5.951877 4.420131 4.095792 5.110489 34 O 7.604479 6.855733 5.392349 4.962918 6.218142 35 H 8.458573 7.682336 6.187627 5.706873 6.855503 36 H 5.136540 4.053364 2.640952 2.123067 2.826814 37 H 2.969631 2.129286 1.104689 2.134890 2.734941 38 H 1.087360 2.162906 2.748834 4.221518 4.938789 39 O 2.424815 3.708586 4.973031 6.230979 6.509300 40 H 2.444886 3.842296 4.881688 6.261034 6.730413 41 H 3.396960 3.912513 5.444150 6.218723 5.949361 42 H 3.845893 3.402460 4.706332 4.883278 4.160798 43 H 4.371390 3.171322 3.595328 2.859093 2.153106 44 H 4.512559 3.367392 3.921625 3.464055 2.172203 11 12 13 14 15 11 H 0.000000 12 H 1.762988 0.000000 13 H 2.538024 3.050104 0.000000 14 C 2.779281 2.863294 2.154830 0.000000 15 C 4.229111 4.297348 2.782442 1.550989 0.000000 16 C 4.688427 5.176340 2.752658 2.590479 1.544711 17 H 5.775065 6.182063 3.781021 3.521396 2.169771 18 H 4.543350 5.369931 2.987990 2.840040 2.207009 19 H 4.565899 5.047842 2.237215 2.919810 2.204087 20 C 5.022274 4.598360 3.351754 2.505337 1.536823 21 C 4.728436 4.161124 2.816175 2.926180 2.552231 22 H 5.610557 4.788205 3.833219 3.887997 3.478944 23 H 5.014050 4.752091 2.703321 3.418749 2.885807 24 H 6.036239 5.687692 4.162689 3.475002 2.182226 25 H 5.258929 4.546747 4.041556 2.767214 2.159558 26 C 4.980929 5.104333 4.113156 2.361719 1.543000 27 C 4.368913 4.902424 4.143179 2.441710 2.448591 28 C 2.816763 3.551865 2.974457 1.543722 2.442283 29 H 2.761531 3.946756 2.759757 2.191227 2.914628 30 H 2.551497 3.269749 3.593029 2.203212 3.390412 31 H 4.945830 5.735553 4.535764 3.228823 2.990459 32 H 4.850410 5.269585 5.049714 3.174192 3.354161 33 H 5.259130 5.051324 4.658651 2.670125 2.154378 34 O 6.270125 6.473440 5.090711 3.661272 2.451116 35 H 6.825009 7.031869 5.903914 4.301024 3.281875 36 H 3.145670 2.675532 3.036737 1.104187 2.135624 37 H 3.696960 2.468901 3.046599 2.679856 3.329248 38 H 5.994449 5.015537 4.454781 5.163951 5.173119 39 O 7.545490 6.608000 6.300119 7.462267 7.663212 40 H 7.790376 6.797967 6.367741 7.354949 7.390482 41 H 6.820044 6.141842 6.196094 7.686740 8.298175 42 H 4.806140 4.480470 4.852050 6.382561 7.331950 43 H 2.402243 3.058405 2.566298 4.214728 5.264600 44 H 2.556667 2.448285 3.704428 4.728443 6.020817 16 17 18 19 20 16 C 0.000000 17 H 1.093708 0.000000 18 H 1.094567 1.761060 0.000000 19 H 1.093607 1.770353 1.763172 0.000000 20 C 2.529178 2.793155 3.498565 2.770896 0.000000 21 C 3.124999 3.583568 4.085497 2.787907 1.543439 22 H 4.105944 4.396728 5.116393 3.770972 2.150320 23 H 2.875823 3.260562 3.832987 2.223864 2.183385 24 H 2.722522 2.540166 3.760319 3.005877 1.097323 25 H 3.470779 3.729388 4.331909 3.816860 1.100478 26 C 2.518178 2.777254 2.749722 3.489544 2.602822 27 C 3.062314 3.592839 2.729565 3.976938 3.843994 28 C 3.042810 3.943521 2.714509 3.597083 3.802981 29 H 2.954944 3.907420 2.333457 3.351784 4.336813 30 H 4.123865 5.031683 3.781721 4.608807 4.601184 31 H 3.068364 3.448560 2.436924 4.023001 4.458232 32 H 4.135942 4.600637 3.813953 5.054187 4.591323 33 H 3.453389 3.694610 3.803192 4.318197 2.702614 34 O 2.801139 2.492902 3.029550 3.852607 3.215064 35 H 3.711354 3.414427 3.786719 4.783467 4.042008 36 H 3.499321 4.293277 3.837360 3.878114 2.641262 37 H 4.396819 5.137400 5.069311 4.226930 2.790541 38 H 5.625066 6.059872 6.528792 4.994192 4.080002 39 O 7.921263 8.396906 8.723488 7.104274 6.698740 40 H 7.687282 8.061459 8.570075 6.926039 6.283988 41 H 8.468331 9.183176 9.016305 7.590563 7.749239 42 H 7.505117 8.416324 7.799501 6.725073 7.224687 43 H 5.265211 6.291257 5.283529 4.635705 5.700701 44 H 6.413723 7.458992 6.506950 5.922398 6.298481 21 22 23 24 25 21 C 0.000000 22 H 1.095887 0.000000 23 H 1.097404 1.751714 0.000000 24 H 2.176197 2.492484 2.479004 0.000000 25 H 2.165380 2.430213 3.074854 1.761288 0.000000 26 C 3.943420 4.723406 4.372098 2.965428 2.737330 27 C 4.908097 5.824246 5.262160 4.379246 4.004414 28 C 4.406296 5.401809 4.743501 4.609731 4.047397 29 H 4.751327 5.817967 4.851940 5.064884 4.796748 30 H 5.114216 6.048138 5.560558 5.492206 4.656762 31 H 5.507505 6.467871 5.672505 4.822326 4.796722 32 H 5.716988 6.557920 6.193182 5.137340 4.521033 33 H 4.086694 4.691134 4.746163 3.135935 2.376679 34 O 4.652868 5.333190 4.894270 3.071577 3.477447 35 H 5.522868 6.163922 5.832895 3.913175 4.121687 36 H 3.159011 3.906867 3.929141 3.668175 2.438849 37 H 2.138094 2.454108 3.050855 3.792811 2.638192 38 H 2.651932 2.040978 2.853947 4.496076 4.310517 39 O 5.205511 4.682268 5.144508 7.086745 6.951811 40 H 4.857699 4.177390 4.832942 6.564084 6.504517 41 H 6.246303 6.125214 6.139164 8.376517 8.062729 42 H 5.920306 6.204572 5.878180 8.053285 7.561673 43 H 4.804656 5.558933 4.700996 6.580384 6.198241 44 H 5.403199 5.979234 5.607035 7.296955 6.515316 26 27 28 29 30 26 C 0.000000 27 C 1.557075 0.000000 28 C 2.488691 1.559075 0.000000 29 H 3.188007 2.202531 1.096453 0.000000 30 H 3.299248 2.219563 1.094612 1.758277 0.000000 31 H 2.172083 1.095276 2.209865 2.353235 2.927370 32 H 2.207420 1.096032 2.217376 2.974925 2.389277 33 H 1.102997 2.184687 2.996123 3.909953 3.538988 34 O 1.423438 2.506582 3.705837 4.176396 4.576601 35 H 1.950592 2.697356 4.124405 4.658933 4.854939 36 H 2.556840 2.782249 2.133961 3.046020 2.386911 37 H 4.400941 4.978911 4.128225 4.699836 4.385233 38 H 6.538204 7.419695 6.664823 6.943095 7.157266 39 O 9.091175 9.825834 8.867182 8.991331 9.250969 40 H 8.779266 9.648059 8.821164 9.011781 9.269176 41 H 9.739302 10.091503 8.836270 8.783310 9.028357 42 H 8.663196 8.657961 7.226577 7.065814 7.251923 43 H 6.465395 6.168000 4.688816 4.317387 4.788235 44 H 7.088793 6.779745 5.261788 5.178759 5.049053 31 32 33 34 35 31 H 0.000000 32 H 1.762725 0.000000 33 H 3.024725 2.381309 0.000000 34 O 2.559051 3.056217 2.069470 0.000000 35 H 2.694254 2.914233 2.301165 0.969304 0.000000 36 H 3.775711 3.186775 2.380052 3.941756 4.445777 37 H 5.849799 5.511949 4.205648 5.550353 6.238086 38 H 8.074196 8.157837 6.518090 7.272602 8.121302 39 O 10.442044 10.579101 9.111555 9.853035 10.725327 40 H 10.270016 10.397963 8.760031 9.453289 10.317098 41 H 10.671955 10.820604 9.860107 10.699511 11.559013 42 H 9.205567 9.325621 8.864357 9.774605 10.568972 43 H 6.569888 6.888257 6.879905 7.567506 8.312885 44 H 7.386404 7.295202 7.254721 8.353035 9.017945 36 37 38 39 40 36 H 0.000000 37 H 2.341344 0.000000 38 H 5.192195 3.060417 0.000000 39 O 7.537361 5.289340 2.656202 0.000000 40 H 7.390868 5.156185 2.253652 0.969771 0.000000 41 H 7.861894 5.828935 4.279224 2.581705 3.527592 42 H 6.642440 5.122302 4.933008 4.503607 5.267348 43 H 4.783737 4.239777 5.258267 6.126368 6.569372 44 H 4.920898 4.142007 5.461214 6.126816 6.640847 41 42 43 44 41 H 0.000000 42 H 2.487131 0.000000 43 H 4.976316 2.897363 0.000000 44 H 4.756642 2.494757 1.752173 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 1.580280 2.445860 0.201479 2 6 0 2.469104 1.218743 0.102364 3 6 0 3.845547 1.359769 0.332011 4 6 0 4.722552 0.284277 0.279386 5 6 0 4.212699 -0.981626 -0.017926 6 6 0 2.847112 -1.143349 -0.252032 7 6 0 1.956286 -0.059905 -0.192233 8 6 0 0.469296 -0.260830 -0.503910 9 6 0 -0.397893 0.907322 0.040049 10 6 0 0.196824 2.242280 -0.422960 11 1 0 -0.459237 3.076709 -0.147199 12 1 0 0.271167 2.246755 -1.520448 13 1 0 -0.352602 0.891992 1.140127 14 6 0 -1.847604 0.682089 -0.397469 15 6 0 -2.437993 -0.650401 0.133076 16 6 0 -2.517990 -0.721427 1.674078 17 1 0 -3.038169 -1.636843 1.970092 18 1 0 -3.074070 0.118945 2.101426 19 1 0 -1.528213 -0.728214 2.139129 20 6 0 -1.588669 -1.809794 -0.411242 21 6 0 -0.093039 -1.636918 -0.071518 22 1 0 0.460665 -2.441912 -0.567869 23 1 0 0.073114 -1.774152 1.004519 24 1 0 -1.949555 -2.771384 -0.024947 25 1 0 -1.701866 -1.849562 -1.505161 26 6 0 -3.864040 -0.546428 -0.446946 27 6 0 -4.268695 0.938661 -0.211897 28 6 0 -2.933236 1.731864 -0.077385 29 1 0 -2.813216 2.125351 0.938967 30 1 0 -2.889096 2.590390 -0.754998 31 1 0 -4.866089 0.999175 0.704121 32 1 0 -4.892602 1.317859 -1.029354 33 1 0 -3.803087 -0.739249 -1.531246 34 8 0 -4.738393 -1.496424 0.152379 35 1 0 -5.607481 -1.402366 -0.266416 36 1 0 -1.826480 0.586089 -1.497272 37 1 0 0.369611 -0.218792 -1.603288 38 1 0 2.477361 -2.137943 -0.489557 39 8 0 5.097839 -2.026950 -0.069814 40 1 0 4.609246 -2.837925 -0.279700 41 1 0 5.786438 0.404774 0.457205 42 1 0 4.238799 2.349091 0.558504 43 1 0 1.451800 2.712742 1.262141 44 1 0 2.084739 3.304336 -0.260854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051743 0.1861221 0.1591429 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 1618.6509277209 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000003 -0.000007 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) = -850.816098301 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000007260 -0.000006736 0.000005527 2 6 -0.000010456 -0.000001240 0.000008957 3 6 0.000000048 0.000002208 0.000032268 4 6 -0.000000251 0.000001107 -0.000033192 5 6 -0.000038157 0.000004332 -0.000025325 6 6 0.000035347 -0.000000411 0.000021199 7 6 -0.000006907 -0.000000148 -0.000017388 8 6 0.000018722 -0.000000984 0.000014165 9 6 -0.000002219 -0.000001876 -0.000010938 10 6 0.000002754 0.000002556 0.000012381 11 1 0.000001796 -0.000003962 -0.000002775 12 1 -0.000003971 -0.000006007 0.000001663 13 1 0.000002006 -0.000004803 0.000000615 14 6 0.000001070 0.000000827 -0.000010927 15 6 -0.000013802 -0.000013028 -0.000005651 16 6 -0.000000214 0.000012515 -0.000003904 17 1 -0.000001249 0.000000481 -0.000002123 18 1 0.000002560 -0.000003833 -0.000006861 19 1 0.000000195 -0.000002131 -0.000000958 20 6 0.000011294 0.000004309 -0.000001332 21 6 -0.000012575 0.000007253 -0.000008872 22 1 -0.000003287 0.000000424 0.000002557 23 1 0.000003822 0.000007342 -0.000001254 24 1 -0.000003534 0.000005758 0.000000883 25 1 -0.000003305 0.000000787 0.000000026 26 6 -0.000000465 0.000013128 0.000018094 27 6 0.000006681 -0.000001391 -0.000009077 28 6 -0.000008027 -0.000001617 0.000014377 29 1 0.000005885 0.000000157 -0.000004470 30 1 0.000001947 -0.000006953 -0.000003645 31 1 0.000004106 -0.000001059 -0.000003119 32 1 -0.000002872 -0.000005335 0.000000104 33 1 0.000000415 -0.000003425 -0.000000461 34 8 0.000003415 -0.000003610 -0.000009923 35 1 0.000009217 0.000003637 0.000002475 36 1 0.000001652 -0.000002819 0.000002646 37 1 -0.000000180 -0.000000321 0.000000308 38 1 -0.000003986 0.000008171 0.000001481 39 8 0.000005737 0.000006402 0.000017314 40 1 -0.000002208 0.000003834 -0.000002592 41 1 -0.000000795 -0.000000173 0.000009953 42 1 0.000000291 -0.000003664 -0.000002710 43 1 0.000005174 -0.000000779 0.000002549 44 1 0.000001586 -0.000008922 -0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038157 RMS 0.000009132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031508 RMS 0.000003691 Search for a local minimum. Step number 11 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 11 DE= -1.02D-07 DEPred=-9.85D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.64D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00236 0.00256 0.00474 0.00533 Eigenvalues --- 0.00623 0.00916 0.01194 0.01365 0.01644 Eigenvalues --- 0.01681 0.02004 0.02195 0.02333 0.02545 Eigenvalues --- 0.02734 0.02768 0.02826 0.02844 0.02863 Eigenvalues --- 0.02880 0.03083 0.03354 0.03521 0.03693 Eigenvalues --- 0.03915 0.04090 0.04420 0.04465 0.04554 Eigenvalues --- 0.04692 0.04872 0.04948 0.05049 0.05180 Eigenvalues --- 0.05284 0.05302 0.05391 0.05519 0.05570 Eigenvalues --- 0.05632 0.05684 0.05882 0.05977 0.06277 Eigenvalues --- 0.06912 0.07125 0.07207 0.07524 0.07888 Eigenvalues --- 0.08077 0.08229 0.08327 0.08530 0.09511 Eigenvalues --- 0.10024 0.11137 0.11544 0.11910 0.13631 Eigenvalues --- 0.13871 0.14849 0.15493 0.15998 0.16007 Eigenvalues --- 0.16015 0.16030 0.16044 0.16147 0.16742 Eigenvalues --- 0.16993 0.18447 0.18781 0.19557 0.20975 Eigenvalues --- 0.22214 0.22260 0.22986 0.24489 0.24743 Eigenvalues --- 0.24921 0.25962 0.26407 0.27119 0.27530 Eigenvalues --- 0.27947 0.28131 0.28321 0.28563 0.28817 Eigenvalues --- 0.29098 0.29155 0.30096 0.30506 0.31769 Eigenvalues --- 0.31812 0.31898 0.31949 0.31976 0.31980 Eigenvalues --- 0.31990 0.32004 0.32015 0.32018 0.32086 Eigenvalues --- 0.32102 0.32117 0.32234 0.32270 0.32311 Eigenvalues --- 0.32542 0.32851 0.33222 0.33305 0.33757 Eigenvalues --- 0.34924 0.44502 0.47062 0.50205 0.52499 Eigenvalues --- 0.53192 0.54081 0.55243 0.56768 0.59457 Eigenvalues --- 0.63847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.14504194D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99091 0.10578 -0.16918 0.05253 0.01995 Iteration 1 RMS(Cart)= 0.00027131 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86943 0.00000 -0.00002 0.00000 -0.00002 2.86941 R2 2.89401 0.00000 -0.00002 0.00001 -0.00001 2.89400 R3 2.08105 0.00000 0.00001 0.00000 0.00001 2.08106 R4 2.07458 0.00001 0.00001 0.00001 0.00003 2.07461 R5 2.65049 0.00000 0.00001 0.00000 0.00001 2.65049 R6 2.66224 -0.00001 0.00003 -0.00003 0.00000 2.66224 R7 2.62433 -0.00003 0.00000 -0.00004 -0.00004 2.62429 R8 2.05686 0.00000 0.00001 0.00000 0.00002 2.05687 R9 2.63944 0.00000 0.00002 0.00000 0.00002 2.63945 R10 2.05102 0.00000 0.00000 0.00001 0.00001 2.05103 R11 2.63601 -0.00003 -0.00001 -0.00005 -0.00006 2.63595 R12 2.59028 0.00001 0.00002 0.00002 0.00004 2.59032 R13 2.65303 0.00001 0.00003 0.00000 0.00003 2.65306 R14 2.05481 0.00000 -0.00001 0.00001 0.00000 2.05482 R15 2.89607 -0.00001 -0.00002 -0.00003 -0.00005 2.89601 R16 2.93516 0.00000 0.00004 0.00001 0.00005 2.93521 R17 2.92560 0.00001 0.00003 0.00001 0.00003 2.92563 R18 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 R19 2.89700 0.00000 -0.00003 0.00002 -0.00001 2.89699 R20 2.08081 0.00000 0.00001 0.00000 0.00000 2.08081 R21 2.89308 0.00000 -0.00002 0.00001 -0.00001 2.89307 R22 2.07245 0.00000 0.00001 0.00001 0.00002 2.07246 R23 2.07872 0.00000 0.00001 0.00000 0.00002 2.07874 R24 2.93094 0.00001 0.00003 0.00000 0.00003 2.93098 R25 2.91721 0.00000 -0.00004 -0.00001 -0.00005 2.91716 R26 2.08661 0.00000 0.00002 0.00000 0.00002 2.08663 R27 2.91908 0.00000 0.00006 -0.00001 0.00004 2.91912 R28 2.90418 0.00000 -0.00002 0.00000 -0.00003 2.90415 R29 2.91585 -0.00002 -0.00001 -0.00006 -0.00006 2.91578 R30 2.06681 0.00000 0.00000 0.00001 0.00001 2.06682 R31 2.06843 0.00000 0.00000 0.00001 0.00001 2.06844 R32 2.06662 0.00000 -0.00001 0.00000 -0.00001 2.06661 R33 2.91668 0.00000 -0.00001 -0.00002 -0.00003 2.91665 R34 2.07364 0.00000 0.00000 0.00001 0.00001 2.07365 R35 2.07960 0.00000 0.00000 0.00001 0.00001 2.07961 R36 2.07093 0.00000 0.00000 0.00001 0.00001 2.07094 R37 2.07379 0.00001 0.00000 0.00001 0.00001 2.07381 R38 2.94245 0.00001 0.00004 0.00002 0.00006 2.94250 R39 2.08436 0.00000 0.00000 0.00001 0.00001 2.08437 R40 2.68991 -0.00001 0.00000 -0.00002 -0.00002 2.68989 R41 2.94622 0.00000 0.00000 -0.00002 -0.00002 2.94621 R42 2.06977 0.00000 0.00000 0.00001 0.00001 2.06978 R43 2.07120 0.00000 0.00000 0.00001 0.00001 2.07121 R44 2.07200 0.00001 0.00001 0.00001 0.00002 2.07202 R45 2.06852 0.00001 0.00001 0.00001 0.00002 2.06853 R46 1.83172 -0.00001 0.00001 -0.00002 0.00000 1.83171 R47 1.83260 0.00000 0.00000 0.00000 0.00000 1.83260 A1 1.97659 0.00000 0.00002 0.00003 0.00005 1.97664 A2 1.90394 0.00000 -0.00001 -0.00004 -0.00006 1.90388 A3 1.91292 0.00000 0.00001 0.00002 0.00003 1.91295 A4 1.89604 0.00000 0.00002 0.00001 0.00002 1.89607 A5 1.92553 0.00000 -0.00001 -0.00002 -0.00003 1.92550 A6 1.84390 0.00000 -0.00002 0.00000 -0.00003 1.84387 A7 2.07431 0.00000 -0.00001 -0.00002 -0.00002 2.07428 A8 2.13419 0.00000 0.00001 0.00000 0.00001 2.13420 A9 2.07456 0.00000 0.00000 0.00001 0.00001 2.07457 A10 2.13610 0.00000 0.00001 -0.00001 0.00000 2.13610 A11 2.07148 0.00000 -0.00003 -0.00001 -0.00004 2.07145 A12 2.07560 0.00000 0.00001 0.00002 0.00003 2.07563 A13 2.07082 0.00000 -0.00002 0.00001 -0.00002 2.07080 A14 2.12567 0.00001 0.00005 0.00002 0.00007 2.12574 A15 2.08669 -0.00001 -0.00003 -0.00003 -0.00005 2.08663 A16 2.09227 0.00000 0.00003 0.00000 0.00003 2.09230 A17 2.05276 -0.00001 -0.00004 -0.00001 -0.00004 2.05271 A18 2.13815 0.00000 0.00000 0.00001 0.00001 2.13816 A19 2.12300 0.00000 -0.00002 0.00001 -0.00001 2.12299 A20 2.06644 0.00000 0.00001 0.00001 0.00001 2.06646 A21 2.09373 0.00000 0.00001 -0.00001 -0.00001 2.09373 A22 2.06959 -0.00001 0.00000 -0.00001 -0.00002 2.06957 A23 2.11147 0.00000 -0.00002 0.00000 -0.00001 2.11146 A24 2.10114 0.00000 0.00002 0.00001 0.00003 2.10117 A25 1.95185 0.00000 0.00000 -0.00002 -0.00002 1.95183 A26 1.99563 0.00000 0.00002 0.00000 0.00002 1.99565 A27 1.85976 0.00000 0.00001 -0.00001 0.00000 1.85977 A28 1.94753 0.00000 -0.00001 0.00003 0.00002 1.94755 A29 1.84370 0.00000 0.00001 -0.00001 -0.00001 1.84369 A30 1.85355 0.00000 -0.00001 0.00000 -0.00002 1.85353 A31 1.90980 0.00000 0.00000 -0.00003 -0.00004 1.90977 A32 1.89278 0.00000 -0.00002 0.00000 -0.00002 1.89276 A33 1.89437 0.00000 0.00001 0.00003 0.00004 1.89441 A34 1.87329 0.00000 0.00001 0.00002 0.00004 1.87333 A35 1.99232 0.00000 -0.00002 -0.00003 -0.00004 1.99227 A36 1.89907 0.00000 0.00001 0.00002 0.00003 1.89910 A37 1.92097 0.00000 0.00003 0.00005 0.00008 1.92105 A38 1.91425 0.00000 0.00001 -0.00002 -0.00002 1.91423 A39 1.92327 0.00000 0.00001 -0.00001 0.00000 1.92327 A40 1.93322 0.00000 -0.00002 0.00002 0.00000 1.93322 A41 1.90826 0.00000 -0.00001 -0.00003 -0.00004 1.90822 A42 1.86315 0.00000 -0.00001 -0.00002 -0.00003 1.86312 A43 1.97044 0.00000 0.00002 0.00002 0.00004 1.97048 A44 2.10207 0.00000 0.00002 -0.00002 0.00000 2.10208 A45 1.85388 0.00000 -0.00001 -0.00002 -0.00003 1.85385 A46 1.81894 0.00000 0.00000 0.00000 -0.00001 1.81893 A47 1.84762 0.00000 -0.00001 0.00000 -0.00001 1.84761 A48 1.85365 0.00000 -0.00002 0.00002 0.00000 1.85365 A49 1.98282 0.00000 0.00002 0.00002 0.00004 1.98286 A50 1.89295 0.00000 0.00000 0.00000 0.00000 1.89295 A51 1.73688 0.00000 0.00001 0.00002 0.00003 1.73691 A52 1.92545 0.00000 -0.00001 -0.00001 -0.00002 1.92543 A53 1.90735 0.00000 0.00000 -0.00005 -0.00005 1.90730 A54 2.01358 0.00000 -0.00001 0.00003 0.00001 2.01359 A55 1.91040 0.00000 -0.00001 -0.00001 -0.00003 1.91038 A56 1.96113 0.00000 -0.00002 -0.00001 -0.00003 1.96110 A57 1.95804 0.00000 -0.00003 -0.00001 -0.00004 1.95800 A58 1.87058 0.00000 0.00001 0.00002 0.00003 1.87061 A59 1.88617 0.00000 0.00004 0.00000 0.00003 1.88620 A60 1.87396 0.00000 0.00003 0.00001 0.00005 1.87400 A61 1.95311 0.00000 -0.00001 0.00000 -0.00001 1.95310 A62 1.93334 0.00000 -0.00002 0.00001 -0.00001 1.93333 A63 1.89915 0.00000 0.00001 0.00000 0.00001 1.89916 A64 1.91703 0.00000 0.00001 -0.00001 0.00001 1.91704 A65 1.89919 0.00000 0.00001 0.00001 0.00001 1.89920 A66 1.85922 0.00000 0.00001 -0.00001 -0.00001 1.85921 A67 1.97149 0.00000 0.00000 0.00001 0.00001 1.97150 A68 1.92079 0.00000 -0.00002 0.00000 -0.00002 1.92077 A69 1.90712 0.00000 0.00000 -0.00001 -0.00001 1.90711 A70 1.88351 0.00000 0.00000 -0.00002 -0.00002 1.88349 A71 1.92680 0.00000 0.00001 0.00001 0.00002 1.92682 A72 1.85016 0.00000 0.00001 0.00000 0.00002 1.85018 A73 1.82111 0.00000 -0.00001 0.00001 0.00000 1.82111 A74 1.88250 0.00000 0.00003 0.00000 0.00002 1.88252 A75 1.94384 0.00000 0.00001 -0.00003 -0.00002 1.94382 A76 1.90656 0.00000 -0.00002 0.00000 -0.00001 1.90655 A77 1.99693 0.00000 0.00000 -0.00002 -0.00002 1.99691 A78 1.90835 0.00000 -0.00001 0.00003 0.00002 1.90837 A79 1.85007 0.00000 -0.00001 0.00000 -0.00001 1.85006 A80 1.89726 0.00000 0.00002 0.00002 0.00003 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-0.00028 0.81403 D8 2.94545 0.00000 -0.00008 -0.00016 -0.00024 2.94521 D9 -1.29156 0.00000 -0.00009 -0.00020 -0.00028 -1.29185 D10 -1.30391 0.00000 -0.00008 -0.00018 -0.00026 -1.30417 D11 0.82723 0.00000 -0.00009 -0.00013 -0.00022 0.82701 D12 2.87340 0.00000 -0.00010 -0.00017 -0.00026 2.87314 D13 2.96571 0.00000 -0.00006 -0.00017 -0.00022 2.96549 D14 -1.18634 0.00000 -0.00006 -0.00012 -0.00018 -1.18653 D15 0.85983 0.00000 -0.00007 -0.00016 -0.00023 0.85960 D16 3.12519 0.00000 -0.00002 -0.00005 -0.00007 3.12511 D17 -0.01756 0.00000 -0.00003 -0.00006 -0.00009 -0.01765 D18 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D19 3.14066 0.00000 -0.00001 0.00000 -0.00001 3.14064 D20 -3.13082 0.00000 0.00003 0.00008 0.00011 -3.13071 D21 0.05829 0.00000 0.00004 0.00005 0.00009 0.05837 D22 -0.00645 0.00000 0.00001 0.00002 0.00003 -0.00642 D23 -3.10053 0.00000 0.00002 -0.00001 0.00001 -3.10052 D24 0.00402 0.00000 -0.00001 -0.00003 -0.00003 0.00399 D25 3.13986 0.00000 0.00000 -0.00001 -0.00001 3.13984 D26 -3.13641 0.00000 0.00000 -0.00002 -0.00002 -3.13643 D27 -0.00058 0.00000 0.00001 -0.00001 0.00000 -0.00057 D28 -0.00190 0.00000 0.00001 0.00002 0.00003 -0.00187 D29 3.13699 0.00000 0.00000 0.00003 0.00003 3.13702 D30 -3.13787 0.00000 0.00000 0.00001 0.00001 -3.13786 D31 0.00102 0.00000 0.00000 0.00001 0.00001 0.00104 D32 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D33 3.13285 0.00000 0.00003 0.00005 0.00007 3.13292 D34 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D35 -0.00591 0.00000 0.00003 0.00004 0.00007 -0.00584 D36 3.13672 0.00000 0.00002 0.00007 0.00010 3.13682 D37 -0.00765 0.00000 0.00002 0.00008 0.00010 -0.00754 D38 0.00867 0.00000 -0.00001 -0.00003 -0.00003 0.00863 D39 3.10304 0.00000 -0.00002 0.00001 -0.00001 3.10303 D40 -3.12860 0.00000 -0.00003 -0.00007 -0.00010 -3.12870 D41 -0.03422 0.00000 -0.00004 -0.00004 -0.00008 -0.03430 D42 -0.36291 0.00000 -0.00008 -0.00021 -0.00029 -0.36320 D43 -2.59764 0.00000 -0.00007 -0.00024 -0.00032 -2.59796 D44 1.64355 0.00000 -0.00007 -0.00024 -0.00031 1.64325 D45 2.82704 0.00000 -0.00007 -0.00024 -0.00031 2.82673 D46 0.59232 0.00000 -0.00006 -0.00028 -0.00034 0.59198 D47 -1.44967 0.00000 -0.00006 -0.00027 -0.00033 -1.45000 D48 0.88733 0.00000 0.00004 0.00014 0.00018 0.88751 D49 -1.15093 0.00000 0.00004 0.00013 0.00017 -1.15076 D50 3.07176 0.00000 0.00003 0.00010 0.00012 3.07189 D51 -3.13575 0.00000 0.00005 0.00016 0.00021 -3.13554 D52 1.10917 0.00000 0.00005 0.00015 0.00020 1.10937 D53 -0.95132 0.00000 0.00004 0.00011 0.00015 -0.95116 D54 -1.12897 0.00000 0.00003 0.00016 0.00019 -1.12878 D55 3.11595 0.00000 0.00003 0.00015 0.00018 3.11613 D56 1.05546 0.00000 0.00002 0.00012 0.00014 1.05560 D57 -3.13286 0.00000 0.00001 -0.00005 -0.00004 -3.13290 D58 -1.02654 0.00000 0.00000 -0.00007 -0.00007 -1.02661 D59 0.99827 0.00000 0.00001 -0.00007 -0.00007 0.99820 D60 0.91340 0.00000 0.00001 -0.00006 -0.00005 0.91336 D61 3.01973 0.00000 0.00000 -0.00008 -0.00008 3.01965 D62 -1.23865 0.00000 0.00001 -0.00008 -0.00007 -1.23872 D63 -1.08730 0.00000 0.00002 -0.00006 -0.00004 -1.08734 D64 1.01902 0.00000 0.00001 -0.00008 -0.00007 1.01895 D65 3.04383 0.00000 0.00002 -0.00008 -0.00007 3.04377 D66 -1.13285 0.00000 0.00004 0.00007 0.00011 -1.13274 D67 3.03048 0.00000 0.00003 0.00005 0.00008 3.03056 D68 0.98203 0.00000 0.00006 0.00007 0.00014 0.98217 D69 0.91769 0.00000 0.00002 0.00006 0.00008 0.91777 D70 -1.20217 0.00000 0.00001 0.00004 0.00005 -1.20212 D71 3.03257 0.00000 0.00004 0.00007 0.00011 3.03268 D72 3.02376 0.00000 0.00004 0.00008 0.00012 3.02388 D73 0.90391 0.00000 0.00002 0.00006 0.00009 0.90400 D74 -1.14454 0.00000 0.00006 0.00009 0.00015 -1.14439 D75 1.04610 0.00000 -0.00005 -0.00009 -0.00015 1.04595 D76 -3.07499 0.00000 -0.00002 -0.00009 -0.00011 -3.07510 D77 -0.97123 0.00000 -0.00004 -0.00009 -0.00014 -0.97137 D78 -3.10205 0.00000 -0.00006 -0.00014 -0.00020 -3.10224 D79 -0.93995 0.00000 -0.00002 -0.00014 -0.00016 -0.94011 D80 1.16381 0.00000 -0.00005 -0.00014 -0.00019 1.16362 D81 -1.01039 0.00000 -0.00004 -0.00012 -0.00016 -1.01055 D82 1.15171 0.00000 -0.00001 -0.00012 -0.00013 1.15158 D83 -3.02772 0.00000 -0.00003 -0.00012 -0.00015 -3.02787 D84 1.09704 0.00000 0.00002 0.00002 0.00004 1.09708 D85 -1.05063 0.00000 0.00002 0.00002 0.00004 -1.05060 D86 3.12198 0.00000 0.00003 -0.00003 0.00001 3.12198 D87 -1.21386 0.00000 -0.00002 0.00003 0.00001 -1.21386 D88 2.92165 0.00000 -0.00002 0.00003 0.00001 2.92166 D89 0.81107 0.00000 -0.00001 -0.00002 -0.00002 0.81105 D90 3.11812 0.00000 0.00001 0.00000 0.00001 3.11813 D91 0.97045 0.00000 0.00001 0.00000 0.00001 0.97046 D92 -1.14013 0.00000 0.00002 -0.00004 -0.00001 -1.14014 D93 -2.80314 0.00000 -0.00003 -0.00003 -0.00006 -2.80321 D94 -0.72288 0.00000 -0.00004 -0.00002 -0.00006 -0.72294 D95 1.35952 0.00000 -0.00006 -0.00002 -0.00008 1.35944 D96 -0.57067 0.00000 0.00001 -0.00002 -0.00001 -0.57067 D97 1.50959 0.00000 0.00001 -0.00001 0.00000 1.50959 D98 -2.69119 0.00000 -0.00001 -0.00001 -0.00002 -2.69121 D99 1.37617 0.00000 -0.00001 -0.00001 -0.00002 1.37615 D100 -2.82675 0.00000 -0.00002 0.00000 -0.00002 -2.82677 D101 -0.74435 0.00000 -0.00004 0.00000 -0.00004 -0.74438 D102 3.03743 0.00000 -0.00010 -0.00002 -0.00012 3.03731 D103 0.96137 0.00000 -0.00009 -0.00003 -0.00012 0.96125 D104 -1.15211 0.00000 -0.00009 -0.00004 -0.00013 -1.15224 D105 -1.11601 0.00000 -0.00009 -0.00001 -0.00010 -1.11612 D106 3.09111 0.00000 -0.00008 -0.00002 -0.00010 3.09101 D107 0.97763 0.00000 -0.00008 -0.00003 -0.00011 0.97752 D108 1.11540 0.00000 -0.00012 -0.00002 -0.00014 1.11526 D109 -0.96066 0.00000 -0.00011 -0.00004 -0.00014 -0.96080 D110 -3.07414 0.00000 -0.00011 -0.00004 -0.00015 -3.07429 D111 0.95559 0.00000 0.00003 0.00004 0.00006 0.95565 D112 3.10124 0.00000 0.00002 0.00004 0.00006 3.10130 D113 -1.14370 0.00000 0.00002 0.00003 0.00005 -1.14365 D114 -1.22635 0.00000 0.00001 0.00002 0.00003 -1.22632 D115 0.91931 0.00000 0.00000 0.00002 0.00002 0.91933 D116 2.95755 0.00000 0.00000 0.00001 0.00001 2.95756 D117 2.88520 0.00000 0.00003 0.00008 0.00011 2.88531 D118 -1.25233 0.00000 0.00002 0.00008 0.00010 -1.25223 D119 0.78591 0.00000 0.00002 0.00007 0.00009 0.78601 D120 -0.73348 0.00000 0.00001 0.00005 0.00006 -0.73342 D121 1.29257 0.00000 0.00000 0.00006 0.00006 1.29263 D122 -2.89652 0.00000 0.00000 0.00009 0.00009 -2.89643 D123 1.34807 0.00000 0.00003 0.00006 0.00010 1.34817 D124 -2.90907 0.00000 0.00002 0.00007 0.00009 -2.90897 D125 -0.81497 0.00000 0.00003 0.00010 0.00013 -0.81484 D126 -2.75407 0.00000 0.00001 0.00003 0.00003 -2.75403 D127 -0.72802 0.00000 0.00000 0.00003 0.00003 -0.72799 D128 1.36608 0.00000 0.00000 0.00006 0.00006 1.36615 D129 -0.92167 0.00000 -0.00006 -0.00001 -0.00007 -0.92174 D130 -3.04911 0.00000 -0.00003 0.00000 -0.00003 -3.04914 D131 1.21944 0.00000 -0.00006 0.00000 -0.00006 1.21938 D132 -3.07655 0.00000 -0.00003 -0.00002 -0.00005 -3.07660 D133 1.07920 0.00000 -0.00001 -0.00001 -0.00002 1.07919 D134 -0.93543 0.00000 -0.00003 -0.00001 -0.00004 -0.93547 D135 1.17759 0.00000 -0.00005 -0.00001 -0.00006 1.17754 D136 -0.94984 0.00000 -0.00003 0.00001 -0.00002 -0.94986 D137 -2.96448 0.00000 -0.00005 0.00000 -0.00005 -2.96452 D138 0.39918 0.00000 0.00000 -0.00007 -0.00007 0.39911 D139 -1.69533 0.00000 -0.00001 -0.00005 -0.00007 -1.69540 D140 2.53171 0.00000 -0.00003 -0.00006 -0.00009 2.53162 D141 -1.61002 0.00000 -0.00002 -0.00007 -0.00009 -1.61011 D142 2.57865 0.00000 -0.00003 -0.00006 -0.00009 2.57856 D143 0.52251 0.00000 -0.00005 -0.00006 -0.00011 0.52240 D144 2.52761 0.00000 0.00001 -0.00011 -0.00010 2.52752 D145 0.43310 0.00000 -0.00001 -0.00009 -0.00010 0.43300 D146 -1.62304 0.00000 -0.00002 -0.00010 -0.00012 -1.62316 D147 -3.11373 0.00000 0.00029 -0.00031 -0.00001 -3.11375 D148 1.10961 0.00000 0.00030 -0.00029 0.00000 1.10961 D149 -1.03498 0.00000 0.00032 -0.00031 0.00002 -1.03496 D150 0.10463 0.00000 0.00000 0.00006 0.00006 0.10468 D151 -1.97779 0.00000 0.00001 0.00005 0.00006 -1.97773 D152 2.22260 0.00000 0.00004 0.00007 0.00010 2.22270 D153 2.16669 0.00000 0.00002 0.00007 0.00008 2.16678 D154 0.08428 0.00000 0.00003 0.00006 0.00009 0.08437 D155 -1.99852 0.00000 0.00005 0.00008 0.00013 -1.99838 D156 -2.02062 0.00000 0.00005 0.00007 0.00012 -2.02050 D157 2.18015 0.00000 0.00006 0.00006 0.00012 2.18028 D158 0.09736 0.00000 0.00009 0.00008 0.00017 0.09752 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.591657D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5184 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5314 -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) 1.4088 -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) 1.5325 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5532 -DE/DX = 0.0 ! ! R17 R(8,21) 1.5482 -DE/DX = 0.0 ! ! R18 R(8,37) 1.1047 -DE/DX = 0.0 ! ! R19 R(9,10) 1.533 -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) 1.5437 -DE/DX = 0.0 ! ! R26 R(14,36) 1.1042 -DE/DX = 0.0 ! ! R27 R(15,16) 1.5447 -DE/DX = 0.0 ! ! R28 R(15,20) 1.5368 -DE/DX = 0.0 ! ! R29 R(15,26) 1.543 -DE/DX = 0.0 ! ! R30 R(16,17) 1.0937 -DE/DX = 0.0 ! ! R31 R(16,18) 1.0946 -DE/DX = 0.0 ! ! R32 R(16,19) 1.0936 -DE/DX = 0.0 ! ! R33 R(20,21) 1.5434 -DE/DX = 0.0 ! ! R34 R(20,24) 1.0973 -DE/DX = 0.0 ! ! R35 R(20,25) 1.1005 -DE/DX = 0.0 ! ! R36 R(21,22) 1.0959 -DE/DX = 0.0 ! ! R37 R(21,23) 1.0974 -DE/DX = 0.0 ! ! R38 R(26,27) 1.5571 -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) 1.0953 -DE/DX = 0.0 ! ! R43 R(27,32) 1.096 -DE/DX = 0.0 ! ! R44 R(28,29) 1.0965 -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) 113.2501 -DE/DX = 0.0 ! ! A2 A(2,1,43) 109.0875 -DE/DX = 0.0 ! ! A3 A(2,1,44) 109.6023 -DE/DX = 0.0 ! ! A4 A(10,1,43) 108.6352 -DE/DX = 0.0 ! ! A5 A(10,1,44) 110.3247 -DE/DX = 0.0 ! ! A6 A(43,1,44) 105.6474 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8491 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.2802 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8636 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.3896 -DE/DX = 0.0 ! ! A11 A(2,3,42) 118.6872 -DE/DX = 0.0 ! ! A12 A(4,3,42) 118.9231 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.649 -DE/DX = 0.0 ! ! A14 A(3,4,41) 121.7918 -DE/DX = 0.0 ! ! A15 A(5,4,41) 119.5584 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8784 -DE/DX = 0.0 ! ! A17 A(4,5,39) 117.6143 -DE/DX = 0.0 ! ! A18 A(6,5,39) 122.5071 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.639 -DE/DX = 0.0 ! ! A20 A(5,6,38) 118.3986 -DE/DX = 0.0 ! ! A21 A(7,6,38) 119.962 -DE/DX = 0.0 ! ! A22 A(2,7,6) 118.5786 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.9785 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.3865 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.8327 -DE/DX = 0.0 ! ! A26 A(7,8,21) 114.3411 -DE/DX = 0.0 ! ! A27 A(7,8,37) 106.5567 -DE/DX = 0.0 ! ! A28 A(9,8,21) 111.5852 -DE/DX = 0.0 ! ! A29 A(9,8,37) 105.6363 -DE/DX = 0.0 ! ! A30 A(21,8,37) 106.2005 -DE/DX = 0.0 ! ! A31 A(8,9,10) 109.4236 -DE/DX = 0.0 ! ! A32 A(8,9,13) 108.4483 -DE/DX = 0.0 ! ! A33 A(8,9,14) 108.5395 -DE/DX = 0.0 ! ! A34 A(10,9,13) 107.3318 -DE/DX = 0.0 ! ! A35 A(10,9,14) 114.1514 -DE/DX = 0.0 ! ! A36 A(13,9,14) 108.8089 -DE/DX = 0.0 ! ! A37 A(1,10,9) 110.0633 -DE/DX = 0.0 ! ! A38 A(1,10,11) 109.6784 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.195 -DE/DX = 0.0 ! ! A40 A(9,10,11) 110.7653 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.335 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.7505 -DE/DX = 0.0 ! ! A43 A(9,14,15) 112.8979 -DE/DX = 0.0 ! ! A44 A(9,14,28) 120.44 -DE/DX = 0.0 ! ! A45 A(9,14,36) 106.2198 -DE/DX = 0.0 ! ! A46 A(15,14,28) 104.2176 -DE/DX = 0.0 ! ! A47 A(15,14,36) 105.8607 -DE/DX = 0.0 ! ! A48 A(28,14,36) 106.2064 -DE/DX = 0.0 ! ! A49 A(14,15,16) 113.6072 -DE/DX = 0.0 ! ! A50 A(14,15,20) 108.4578 -DE/DX = 0.0 ! ! A51 A(14,15,26) 99.5161 -DE/DX = 0.0 ! ! A52 A(16,15,20) 110.3202 -DE/DX = 0.0 ! ! A53 A(16,15,26) 109.2833 -DE/DX = 0.0 ! ! A54 A(20,15,26) 115.3696 -DE/DX = 0.0 ! ! A55 A(15,16,17) 109.4581 -DE/DX = 0.0 ! ! A56 A(15,16,18) 112.3645 -DE/DX = 0.0 ! ! A57 A(15,16,19) 112.1875 -DE/DX = 0.0 ! ! A58 A(17,16,18) 107.1762 -DE/DX = 0.0 ! ! A59 A(17,16,19) 108.0693 -DE/DX = 0.0 ! ! A60 A(18,16,19) 107.3699 -DE/DX = 0.0 ! ! A61 A(15,20,21) 111.9052 -DE/DX = 0.0 ! ! A62 A(15,20,24) 110.7721 -DE/DX = 0.0 ! ! A63 A(15,20,25) 108.8135 -DE/DX = 0.0 ! ! A64 A(21,20,24) 109.8378 -DE/DX = 0.0 ! ! A65 A(21,20,25) 108.8154 -DE/DX = 0.0 ! ! A66 A(24,20,25) 106.5253 -DE/DX = 0.0 ! ! A67 A(8,21,20) 112.9582 -DE/DX = 0.0 ! ! A68 A(8,21,22) 110.0533 -DE/DX = 0.0 ! ! A69 A(8,21,23) 109.2697 -DE/DX = 0.0 ! ! A70 A(20,21,22) 107.917 -DE/DX = 0.0 ! ! A71 A(20,21,23) 110.3975 -DE/DX = 0.0 ! ! A72 A(22,21,23) 106.0064 -DE/DX = 0.0 ! ! A73 A(15,26,27) 104.3419 -DE/DX = 0.0 ! ! A74 A(15,26,33) 107.8593 -DE/DX = 0.0 ! ! A75 A(15,26,34) 111.374 -DE/DX = 0.0 ! ! A76 A(27,26,33) 109.2379 -DE/DX = 0.0 ! ! A77 A(27,26,34) 114.4154 -DE/DX = 0.0 ! ! A78 A(33,26,34) 109.3402 -DE/DX = 0.0 ! ! A79 A(26,27,28) 106.0014 -DE/DX = 0.0 ! ! A80 A(26,27,31) 108.7047 -DE/DX = 0.0 ! ! A81 A(26,27,32) 111.4276 -DE/DX = 0.0 ! ! A82 A(28,27,31) 111.5266 -DE/DX = 0.0 ! ! A83 A(28,27,32) 112.0815 -DE/DX = 0.0 ! ! A84 A(31,27,32) 107.1079 -DE/DX = 0.0 ! ! A85 A(14,28,27) 103.7995 -DE/DX = 0.0 ! ! A86 A(14,28,29) 111.0548 -DE/DX = 0.0 ! ! A87 A(14,28,30) 112.126 -DE/DX = 0.0 ! ! A88 A(27,28,29) 110.8742 -DE/DX = 0.0 ! ! A89 A(27,28,30) 112.344 -DE/DX = 0.0 ! ! A90 A(29,28,30) 106.7344 -DE/DX = 0.0 ! ! A91 A(26,34,35) 107.7023 -DE/DX = 0.0 ! ! A92 A(5,39,40) 108.6983 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 164.6881 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -16.2986 -DE/DX = 0.0 ! ! D3 D(43,1,2,3) -74.2015 -DE/DX = 0.0 ! ! D4 D(43,1,2,7) 104.8118 -DE/DX = 0.0 ! ! D5 D(44,1,2,3) 41.0253 -DE/DX = 0.0 ! ! D6 D(44,1,2,7) -139.9614 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 46.6568 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 168.7618 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -74.001 -DE/DX = 0.0 ! ! D10 D(43,1,10,9) -74.7084 -DE/DX = 0.0 ! ! D11 D(43,1,10,11) 47.3966 -DE/DX = 0.0 ! ! D12 D(43,1,10,12) 164.6338 -DE/DX = 0.0 ! ! D13 D(44,1,10,9) 169.9226 -DE/DX = 0.0 ! ! D14 D(44,1,10,11) -67.9724 -DE/DX = 0.0 ! ! D15 D(44,1,10,12) 49.2648 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.0601 -DE/DX = 0.0 ! ! D17 D(1,2,3,42) -1.0062 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.0127 -DE/DX = 0.0 ! ! D19 D(7,2,3,42) 179.9463 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -179.3825 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 3.3395 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.3694 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -177.6473 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.2304 -DE/DX = 0.0 ! ! D25 D(2,3,4,41) 179.9005 -DE/DX = 0.0 ! ! D26 D(42,3,4,5) -179.7031 -DE/DX = 0.0 ! ! D27 D(42,3,4,41) -0.033 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1089 -DE/DX = 0.0 ! ! D29 D(3,4,5,39) 179.7364 -DE/DX = 0.0 ! ! D30 D(41,4,5,6) -179.7866 -DE/DX = 0.0 ! ! D31 D(41,4,5,39) 0.0587 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2568 -DE/DX = 0.0 ! ! D33 D(4,5,6,38) 179.499 -DE/DX = 0.0 ! ! D34 D(39,5,6,7) 179.9058 -DE/DX = 0.0 ! ! D35 D(39,5,6,38) -0.3385 -DE/DX = 0.0 ! ! D36 D(4,5,39,40) 179.721 -DE/DX = 0.0 ! ! D37 D(6,5,39,40) -0.4381 -DE/DX = 0.0 ! ! D38 D(5,6,7,2) 0.4966 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 177.7913 -DE/DX = 0.0 ! ! D40 D(38,6,7,2) -179.2554 -DE/DX = 0.0 ! ! D41 D(38,6,7,8) -1.9608 -DE/DX = 0.0 ! ! D42 D(2,7,8,9) -20.7934 -DE/DX = 0.0 ! ! D43 D(2,7,8,21) -148.8337 -DE/DX = 0.0 ! ! D44 D(2,7,8,37) 94.1687 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 161.9776 -DE/DX = 0.0 ! ! D46 D(6,7,8,21) 33.9374 -DE/DX = 0.0 ! ! D47 D(6,7,8,37) -83.0602 -DE/DX = 0.0 ! ! D48 D(7,8,9,10) 50.8404 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) -65.9435 -DE/DX = 0.0 ! ! D50 D(7,8,9,14) 175.999 -DE/DX = 0.0 ! ! D51 D(21,8,9,10) -179.6651 -DE/DX = 0.0 ! ! D52 D(21,8,9,13) 63.551 -DE/DX = 0.0 ! ! D53 D(21,8,9,14) -54.5065 -DE/DX = 0.0 ! ! D54 D(37,8,9,10) -64.6851 -DE/DX = 0.0 ! ! D55 D(37,8,9,13) 178.531 -DE/DX = 0.0 ! ! D56 D(37,8,9,14) 60.4736 -DE/DX = 0.0 ! ! D57 D(7,8,21,20) -179.4999 -DE/DX = 0.0 ! ! D58 D(7,8,21,22) -58.8164 -DE/DX = 0.0 ! ! D59 D(7,8,21,23) 57.1966 -DE/DX = 0.0 ! ! D60 D(9,8,21,20) 52.3342 -DE/DX = 0.0 ! ! D61 D(9,8,21,22) 173.0176 -DE/DX = 0.0 ! ! D62 D(9,8,21,23) -70.9694 -DE/DX = 0.0 ! ! D63 D(37,8,21,20) -62.2977 -DE/DX = 0.0 ! ! D64 D(37,8,21,22) 58.3857 -DE/DX = 0.0 ! ! D65 D(37,8,21,23) 174.3987 -DE/DX = 0.0 ! ! D66 D(8,9,10,1) -64.9075 -DE/DX = 0.0 ! ! D67 D(8,9,10,11) 173.6338 -DE/DX = 0.0 ! ! D68 D(8,9,10,12) 56.2664 -DE/DX = 0.0 ! ! D69 D(13,9,10,1) 52.5797 -DE/DX = 0.0 ! ! D70 D(13,9,10,11) -68.8791 -DE/DX = 0.0 ! ! D71 D(13,9,10,12) 173.7535 -DE/DX = 0.0 ! ! D72 D(14,9,10,1) 173.2489 -DE/DX = 0.0 ! ! D73 D(14,9,10,11) 51.7902 -DE/DX = 0.0 ! ! D74 D(14,9,10,12) -65.5772 -DE/DX = 0.0 ! ! D75 D(8,9,14,15) 59.9372 -DE/DX = 0.0 ! ! D76 D(8,9,14,28) -176.1837 -DE/DX = 0.0 ! ! D77 D(8,9,14,36) -55.6475 -DE/DX = 0.0 ! ! D78 D(10,9,14,15) -177.7341 -DE/DX = 0.0 ! ! D79 D(10,9,14,28) -53.855 -DE/DX = 0.0 ! ! D80 D(10,9,14,36) 66.6812 -DE/DX = 0.0 ! ! D81 D(13,9,14,15) -57.8911 -DE/DX = 0.0 ! ! D82 D(13,9,14,28) 65.988 -DE/DX = 0.0 ! ! D83 D(13,9,14,36) -173.4758 -DE/DX = 0.0 ! ! D84 D(9,14,15,16) 62.8558 -DE/DX = 0.0 ! ! D85 D(9,14,15,20) -60.1968 -DE/DX = 0.0 ! ! D86 D(9,14,15,26) 178.8761 -DE/DX = 0.0 ! ! D87 D(28,14,15,16) -69.5492 -DE/DX = 0.0 ! ! D88 D(28,14,15,20) 167.3982 -DE/DX = 0.0 ! ! D89 D(28,14,15,26) 46.4711 -DE/DX = 0.0 ! ! D90 D(36,14,15,16) 178.6551 -DE/DX = 0.0 ! ! D91 D(36,14,15,20) 55.6025 -DE/DX = 0.0 ! ! D92 D(36,14,15,26) -65.3246 -DE/DX = 0.0 ! ! D93 D(9,14,28,27) -160.6083 -DE/DX = 0.0 ! ! D94 D(9,14,28,29) -41.4182 -DE/DX = 0.0 ! ! D95 D(9,14,28,30) 77.8949 -DE/DX = 0.0 ! ! D96 D(15,14,28,27) -32.6968 -DE/DX = 0.0 ! ! D97 D(15,14,28,29) 86.4933 -DE/DX = 0.0 ! ! D98 D(15,14,28,30) -154.1936 -DE/DX = 0.0 ! ! D99 D(36,14,28,27) 78.8489 -DE/DX = 0.0 ! ! D100 D(36,14,28,29) -161.961 -DE/DX = 0.0 ! ! D101 D(36,14,28,30) -42.6479 -DE/DX = 0.0 ! ! D102 D(14,15,16,17) 174.0318 -DE/DX = 0.0 ! ! D103 D(14,15,16,18) 55.0825 -DE/DX = 0.0 ! ! D104 D(14,15,16,19) -66.0113 -DE/DX = 0.0 ! ! D105 D(20,15,16,17) -63.9429 -DE/DX = 0.0 ! ! D106 D(20,15,16,18) 177.1077 -DE/DX = 0.0 ! ! D107 D(20,15,16,19) 56.014 -DE/DX = 0.0 ! ! D108 D(26,15,16,17) 63.9078 -DE/DX = 0.0 ! ! D109 D(26,15,16,18) -55.0415 -DE/DX = 0.0 ! ! D110 D(26,15,16,19) -176.1353 -DE/DX = 0.0 ! ! D111 D(14,15,20,21) 54.7513 -DE/DX = 0.0 ! ! D112 D(14,15,20,24) 177.6881 -DE/DX = 0.0 ! ! D113 D(14,15,20,25) -65.529 -DE/DX = 0.0 ! ! D114 D(16,15,20,21) -70.2645 -DE/DX = 0.0 ! ! D115 D(16,15,20,24) 52.6724 -DE/DX = 0.0 ! ! D116 D(16,15,20,25) 169.4553 -DE/DX = 0.0 ! ! D117 D(26,15,20,21) 165.3099 -DE/DX = 0.0 ! ! D118 D(26,15,20,24) -71.7533 -DE/DX = 0.0 ! ! D119 D(26,15,20,25) 45.0296 -DE/DX = 0.0 ! ! D120 D(14,15,26,27) -42.0253 -DE/DX = 0.0 ! ! D121 D(14,15,26,33) 74.0587 -DE/DX = 0.0 ! ! D122 D(14,15,26,34) -165.9582 -DE/DX = 0.0 ! ! D123 D(16,15,26,27) 77.2387 -DE/DX = 0.0 ! ! D124 D(16,15,26,33) -166.6773 -DE/DX = 0.0 ! ! D125 D(16,15,26,34) -46.6942 -DE/DX = 0.0 ! ! D126 D(20,15,26,27) -157.7963 -DE/DX = 0.0 ! ! D127 D(20,15,26,33) -41.7123 -DE/DX = 0.0 ! ! D128 D(20,15,26,34) 78.2708 -DE/DX = 0.0 ! ! D129 D(15,20,21,8) -52.8081 -DE/DX = 0.0 ! ! D130 D(15,20,21,22) -174.701 -DE/DX = 0.0 ! ! D131 D(15,20,21,23) 69.8688 -DE/DX = 0.0 ! ! D132 D(24,20,21,8) -176.2733 -DE/DX = 0.0 ! ! D133 D(24,20,21,22) 61.8338 -DE/DX = 0.0 ! ! D134 D(24,20,21,23) -53.5964 -DE/DX = 0.0 ! ! D135 D(25,20,21,8) 67.4711 -DE/DX = 0.0 ! ! D136 D(25,20,21,22) -54.4219 -DE/DX = 0.0 ! ! D137 D(25,20,21,23) -169.8521 -DE/DX = 0.0 ! ! D138 D(15,26,27,28) 22.8712 -DE/DX = 0.0 ! ! D139 D(15,26,27,31) -97.1355 -DE/DX = 0.0 ! ! D140 D(15,26,27,32) 145.0565 -DE/DX = 0.0 ! ! D141 D(33,26,27,28) -92.2474 -DE/DX = 0.0 ! ! D142 D(33,26,27,31) 147.7459 -DE/DX = 0.0 ! ! D143 D(33,26,27,32) 29.9379 -DE/DX = 0.0 ! ! D144 D(34,26,27,28) 144.8215 -DE/DX = 0.0 ! ! D145 D(34,26,27,31) 24.8148 -DE/DX = 0.0 ! ! D146 D(34,26,27,32) -92.9932 -DE/DX = 0.0 ! ! D147 D(15,26,34,35) -178.4037 -DE/DX = 0.0 ! ! D148 D(27,26,34,35) 63.5758 -DE/DX = 0.0 ! ! D149 D(33,26,34,35) -59.2999 -DE/DX = 0.0 ! ! D150 D(26,27,28,14) 5.9946 -DE/DX = 0.0 ! ! D151 D(26,27,28,29) -113.3191 -DE/DX = 0.0 ! ! D152 D(26,27,28,30) 127.3455 -DE/DX = 0.0 ! ! D153 D(31,27,28,14) 124.1425 -DE/DX = 0.0 ! ! D154 D(31,27,28,29) 4.8288 -DE/DX = 0.0 ! ! D155 D(31,27,28,30) -114.5066 -DE/DX = 0.0 ! ! D156 D(32,27,28,14) -115.7728 -DE/DX = 0.0 ! ! D157 D(32,27,28,29) 124.9136 -DE/DX = 0.0 ! ! D158 D(32,27,28,30) 5.5781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035274 0.032179 -0.025311 2 6 0 0.037327 -0.009913 1.492540 3 6 0 1.266389 -0.058329 2.166546 4 6 0 1.354539 -0.079598 3.552319 5 6 0 0.174268 -0.056582 4.298834 6 6 0 -1.058734 -0.010836 3.648141 7 6 0 -1.151698 0.018475 2.247607 8 6 0 -2.522054 0.017630 1.561475 9 6 0 -2.430041 0.496883 0.086912 10 6 0 -1.331260 -0.289621 -0.637151 11 1 0 -1.322422 -0.049967 -1.707300 12 1 0 -1.539941 -1.366541 -0.555152 13 1 0 -2.131625 1.556784 0.082981 14 6 0 -3.815223 0.371717 -0.552948 15 6 0 -4.892565 1.222422 0.168995 16 6 0 -4.616048 2.741414 0.120695 17 1 0 -5.464139 3.280045 0.552917 18 1 0 -4.487096 3.108944 -0.902227 19 1 0 -3.718366 3.015822 0.681805 20 6 0 -4.994013 0.744498 1.626089 21 6 0 -3.625430 0.775826 2.338973 22 1 0 -3.753652 0.335757 3.334395 23 1 0 -3.304414 1.811971 2.505252 24 1 0 -5.718821 1.350065 2.184713 25 1 0 -5.375443 -0.287723 1.635277 26 6 0 -6.111544 0.897883 -0.719605 27 6 0 -5.552188 0.940197 -2.172125 28 6 0 -4.017633 0.693800 -2.049067 29 1 0 -3.453811 1.588296 -2.339227 30 1 0 -3.673522 -0.119314 -2.696066 31 1 0 -5.768022 1.923706 -2.603120 32 1 0 -6.039340 0.194398 -2.810681 33 1 0 -6.436986 -0.129629 -0.485275 34 8 0 -7.185695 1.799635 -0.476255 35 1 0 -7.927657 1.533277 -1.040254 36 1 0 -4.122480 -0.680483 -0.419914 37 1 0 -2.848740 -1.036494 1.512114 38 1 0 -1.962506 -0.002079 4.252684 39 8 0 0.285790 -0.083829 5.664736 40 1 0 -0.603879 -0.058904 6.049863 41 1 0 2.310961 -0.118705 4.063904 42 1 0 2.183206 -0.081061 1.580342 43 1 0 0.342260 1.036030 -0.358146 44 1 0 0.798347 -0.654825 -0.413843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518436 0.000000 3 C 2.515565 1.402577 0.000000 4 C 3.814759 2.445934 1.388737 0.000000 5 C 4.327288 2.810021 2.395701 1.396730 0.000000 6 C 3.833139 2.418257 2.757458 2.416153 1.394914 7 C 2.564224 1.408798 2.420664 2.827210 2.443635 8 C 3.009656 2.560457 3.837210 4.359000 3.843019 9 C 2.511240 2.884534 4.277468 5.163761 4.982875 10 C 1.531443 2.546929 3.829097 4.980891 5.165740 11 H 2.163141 3.476996 4.659259 5.901745 6.189812 12 H 2.172200 2.919119 4.122444 5.187057 5.311844 13 H 2.651717 3.024194 4.300736 5.183376 5.068876 14 C 3.901284 4.378562 5.779564 6.616898 6.295972 15 C 5.073266 5.251119 6.600245 7.222772 6.660646 16 C 5.384800 5.577245 6.828406 7.441913 6.944980 17 H 6.412997 6.478645 7.684305 8.171780 7.546960 18 H 5.539612 5.994380 7.249247 8.008401 7.668110 19 H 4.846850 4.890562 6.041742 6.599685 6.138010 20 C 5.341184 5.089337 6.334765 6.685328 5.873365 21 C 4.420814 3.840523 4.965424 5.196542 4.355647 22 H 5.073041 4.228881 5.169138 5.129681 4.063573 23 H 4.552463 3.938537 4.950250 5.136168 4.337010 24 H 6.303224 5.954987 7.125802 7.344842 6.416904 25 H 5.668840 5.421773 6.666993 7.000787 6.160134 26 C 6.246188 6.597446 7.979856 8.657205 8.099825 27 C 6.054176 6.750937 8.143347 9.028406 8.698228 28 C 4.578142 5.429631 6.801321 7.799609 7.644014 29 H 4.466478 5.424459 6.730055 7.785397 7.741604 30 H 4.572861 5.597034 6.931914 8.020305 7.983612 31 H 6.625800 7.363110 8.727033 9.624631 9.320371 32 H 6.684724 7.448848 8.843660 9.758703 9.445481 33 H 6.490601 6.770731 8.147344 8.775678 8.160987 34 O 7.447795 7.702120 9.048433 9.627903 8.967500 35 H 8.166498 8.499262 9.866471 10.481043 9.832330 36 H 4.236806 4.627217 6.009722 6.792454 6.412322 37 H 3.438499 3.063271 4.280113 4.769239 4.226655 38 H 4.721603 3.408487 3.844593 3.391063 2.137966 39 O 5.696740 4.180241 3.633120 2.367393 1.370718 40 H 6.109382 4.602470 4.310227 3.173887 1.916147 41 H 4.682221 3.434117 2.166736 1.085353 2.150467 42 H 2.684130 2.148853 1.088442 2.139014 3.380330 43 H 1.101244 2.147562 2.902707 4.190593 4.786386 44 H 1.097821 2.151595 2.689475 4.046069 4.791314 6 7 8 9 10 6 C 0.000000 7 C 1.403922 0.000000 8 C 2.548783 1.532532 0.000000 9 C 3.849756 2.555708 1.553219 0.000000 10 C 4.302990 2.906715 2.519197 1.533028 0.000000 11 H 5.362072 3.959183 3.482611 2.178316 1.096692 12 H 4.442654 3.150312 2.713040 2.162608 1.100012 13 H 4.039665 2.830593 2.169648 1.101117 2.137379 14 C 5.039220 3.881012 2.503687 1.530953 2.571874 15 C 5.321996 4.445694 3.001640 2.568495 3.952093 16 C 5.715964 4.892839 3.725541 3.133319 4.533359 17 H 6.310143 5.666301 4.507373 4.143537 5.589228 18 H 6.495579 5.531486 4.414459 3.468824 4.645409 19 H 5.003345 4.245423 3.345765 2.891148 4.285310 20 C 4.488390 3.959391 2.577420 3.000722 4.428027 21 C 2.986752 2.588682 1.548161 2.564867 3.905855 22 H 2.735169 2.837594 2.182036 3.510563 4.693853 23 H 3.109968 2.813751 2.173122 2.888313 4.264355 24 H 5.070511 4.757699 3.518966 3.993089 5.468288 25 H 4.770982 4.278870 2.870630 3.418835 4.638895 26 C 6.740466 5.846177 4.343111 3.790084 4.926265 27 C 7.414249 6.304595 4.896184 3.879120 4.656698 28 C 6.458311 5.208748 3.966104 2.668638 3.190177 29 H 6.643959 5.366853 4.307045 2.850515 3.305883 30 H 6.862788 5.551441 4.412629 3.109808 3.123193 31 H 8.062141 6.962033 5.613670 4.518209 5.333734 32 H 8.158734 7.036069 5.614116 4.638381 5.208121 33 H 6.784160 5.951877 4.420131 4.095792 5.110489 34 O 7.604479 6.855733 5.392349 4.962918 6.218142 35 H 8.458573 7.682336 6.187627 5.706873 6.855503 36 H 5.136540 4.053364 2.640952 2.123067 2.826814 37 H 2.969631 2.129286 1.104689 2.134890 2.734941 38 H 1.087360 2.162906 2.748834 4.221518 4.938789 39 O 2.424815 3.708586 4.973031 6.230979 6.509300 40 H 2.444886 3.842296 4.881688 6.261034 6.730413 41 H 3.396960 3.912513 5.444150 6.218723 5.949361 42 H 3.845893 3.402460 4.706332 4.883278 4.160798 43 H 4.371390 3.171322 3.595328 2.859093 2.153106 44 H 4.512559 3.367392 3.921625 3.464055 2.172203 11 12 13 14 15 11 H 0.000000 12 H 1.762988 0.000000 13 H 2.538024 3.050104 0.000000 14 C 2.779281 2.863294 2.154830 0.000000 15 C 4.229111 4.297348 2.782442 1.550989 0.000000 16 C 4.688427 5.176340 2.752658 2.590479 1.544711 17 H 5.775065 6.182063 3.781021 3.521396 2.169771 18 H 4.543350 5.369931 2.987990 2.840040 2.207009 19 H 4.565899 5.047842 2.237215 2.919810 2.204087 20 C 5.022274 4.598360 3.351754 2.505337 1.536823 21 C 4.728436 4.161124 2.816175 2.926180 2.552231 22 H 5.610557 4.788205 3.833219 3.887997 3.478944 23 H 5.014050 4.752091 2.703321 3.418749 2.885807 24 H 6.036239 5.687692 4.162689 3.475002 2.182226 25 H 5.258929 4.546747 4.041556 2.767214 2.159558 26 C 4.980929 5.104333 4.113156 2.361719 1.543000 27 C 4.368913 4.902424 4.143179 2.441710 2.448591 28 C 2.816763 3.551865 2.974457 1.543722 2.442283 29 H 2.761531 3.946756 2.759757 2.191227 2.914628 30 H 2.551497 3.269749 3.593029 2.203212 3.390412 31 H 4.945830 5.735553 4.535764 3.228823 2.990459 32 H 4.850410 5.269585 5.049714 3.174192 3.354161 33 H 5.259130 5.051324 4.658651 2.670125 2.154378 34 O 6.270125 6.473440 5.090711 3.661272 2.451116 35 H 6.825009 7.031869 5.903914 4.301024 3.281875 36 H 3.145670 2.675532 3.036737 1.104187 2.135624 37 H 3.696960 2.468901 3.046599 2.679856 3.329248 38 H 5.994449 5.015537 4.454781 5.163951 5.173119 39 O 7.545490 6.608000 6.300119 7.462267 7.663212 40 H 7.790376 6.797967 6.367741 7.354949 7.390482 41 H 6.820044 6.141842 6.196094 7.686740 8.298175 42 H 4.806140 4.480470 4.852050 6.382561 7.331950 43 H 2.402243 3.058405 2.566298 4.214728 5.264600 44 H 2.556667 2.448285 3.704428 4.728443 6.020817 16 17 18 19 20 16 C 0.000000 17 H 1.093708 0.000000 18 H 1.094567 1.761060 0.000000 19 H 1.093607 1.770353 1.763172 0.000000 20 C 2.529178 2.793155 3.498565 2.770896 0.000000 21 C 3.124999 3.583568 4.085497 2.787907 1.543439 22 H 4.105944 4.396728 5.116393 3.770972 2.150320 23 H 2.875823 3.260562 3.832987 2.223864 2.183385 24 H 2.722522 2.540166 3.760319 3.005877 1.097323 25 H 3.470779 3.729388 4.331909 3.816860 1.100478 26 C 2.518178 2.777254 2.749722 3.489544 2.602822 27 C 3.062314 3.592839 2.729565 3.976938 3.843994 28 C 3.042810 3.943521 2.714509 3.597083 3.802981 29 H 2.954944 3.907420 2.333457 3.351784 4.336813 30 H 4.123865 5.031683 3.781721 4.608807 4.601184 31 H 3.068364 3.448560 2.436924 4.023001 4.458232 32 H 4.135942 4.600637 3.813953 5.054187 4.591323 33 H 3.453389 3.694610 3.803192 4.318197 2.702614 34 O 2.801139 2.492902 3.029550 3.852607 3.215064 35 H 3.711354 3.414427 3.786719 4.783467 4.042008 36 H 3.499321 4.293277 3.837360 3.878114 2.641262 37 H 4.396819 5.137400 5.069311 4.226930 2.790541 38 H 5.625066 6.059872 6.528792 4.994192 4.080002 39 O 7.921263 8.396906 8.723488 7.104274 6.698740 40 H 7.687282 8.061459 8.570075 6.926039 6.283988 41 H 8.468331 9.183176 9.016305 7.590563 7.749239 42 H 7.505117 8.416324 7.799501 6.725073 7.224687 43 H 5.265211 6.291257 5.283529 4.635705 5.700701 44 H 6.413723 7.458992 6.506950 5.922398 6.298481 21 22 23 24 25 21 C 0.000000 22 H 1.095887 0.000000 23 H 1.097404 1.751714 0.000000 24 H 2.176197 2.492484 2.479004 0.000000 25 H 2.165380 2.430213 3.074854 1.761288 0.000000 26 C 3.943420 4.723406 4.372098 2.965428 2.737330 27 C 4.908097 5.824246 5.262160 4.379246 4.004414 28 C 4.406296 5.401809 4.743501 4.609731 4.047397 29 H 4.751327 5.817967 4.851940 5.064884 4.796748 30 H 5.114216 6.048138 5.560558 5.492206 4.656762 31 H 5.507505 6.467871 5.672505 4.822326 4.796722 32 H 5.716988 6.557920 6.193182 5.137340 4.521033 33 H 4.086694 4.691134 4.746163 3.135935 2.376679 34 O 4.652868 5.333190 4.894270 3.071577 3.477447 35 H 5.522868 6.163922 5.832895 3.913175 4.121687 36 H 3.159011 3.906867 3.929141 3.668175 2.438849 37 H 2.138094 2.454108 3.050855 3.792811 2.638192 38 H 2.651932 2.040978 2.853947 4.496076 4.310517 39 O 5.205511 4.682268 5.144508 7.086745 6.951811 40 H 4.857699 4.177390 4.832942 6.564084 6.504517 41 H 6.246303 6.125214 6.139164 8.376517 8.062729 42 H 5.920306 6.204572 5.878180 8.053285 7.561673 43 H 4.804656 5.558933 4.700996 6.580384 6.198241 44 H 5.403199 5.979234 5.607035 7.296955 6.515316 26 27 28 29 30 26 C 0.000000 27 C 1.557075 0.000000 28 C 2.488691 1.559075 0.000000 29 H 3.188007 2.202531 1.096453 0.000000 30 H 3.299248 2.219563 1.094612 1.758277 0.000000 31 H 2.172083 1.095276 2.209865 2.353235 2.927370 32 H 2.207420 1.096032 2.217376 2.974925 2.389277 33 H 1.102997 2.184687 2.996123 3.909953 3.538988 34 O 1.423438 2.506582 3.705837 4.176396 4.576601 35 H 1.950592 2.697356 4.124405 4.658933 4.854939 36 H 2.556840 2.782249 2.133961 3.046020 2.386911 37 H 4.400941 4.978911 4.128225 4.699836 4.385233 38 H 6.538204 7.419695 6.664823 6.943095 7.157266 39 O 9.091175 9.825834 8.867182 8.991331 9.250969 40 H 8.779266 9.648059 8.821164 9.011781 9.269176 41 H 9.739302 10.091503 8.836270 8.783310 9.028357 42 H 8.663196 8.657961 7.226577 7.065814 7.251923 43 H 6.465395 6.168000 4.688816 4.317387 4.788235 44 H 7.088793 6.779745 5.261788 5.178759 5.049053 31 32 33 34 35 31 H 0.000000 32 H 1.762725 0.000000 33 H 3.024725 2.381309 0.000000 34 O 2.559051 3.056217 2.069470 0.000000 35 H 2.694254 2.914233 2.301165 0.969304 0.000000 36 H 3.775711 3.186775 2.380052 3.941756 4.445777 37 H 5.849799 5.511949 4.205648 5.550353 6.238086 38 H 8.074196 8.157837 6.518090 7.272602 8.121302 39 O 10.442044 10.579101 9.111555 9.853035 10.725327 40 H 10.270016 10.397963 8.760031 9.453289 10.317098 41 H 10.671955 10.820604 9.860107 10.699511 11.559013 42 H 9.205567 9.325621 8.864357 9.774605 10.568972 43 H 6.569888 6.888257 6.879905 7.567506 8.312885 44 H 7.386404 7.295202 7.254721 8.353035 9.017945 36 37 38 39 40 36 H 0.000000 37 H 2.341344 0.000000 38 H 5.192195 3.060417 0.000000 39 O 7.537361 5.289340 2.656202 0.000000 40 H 7.390868 5.156185 2.253652 0.969771 0.000000 41 H 7.861894 5.828935 4.279224 2.581705 3.527592 42 H 6.642440 5.122302 4.933008 4.503607 5.267348 43 H 4.783737 4.239777 5.258267 6.126368 6.569372 44 H 4.920898 4.142007 5.461214 6.126816 6.640847 41 42 43 44 41 H 0.000000 42 H 2.487131 0.000000 43 H 4.976316 2.897363 0.000000 44 H 4.756642 2.494757 1.752173 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 1.580280 2.445860 0.201479 2 6 0 2.469104 1.218743 0.102364 3 6 0 3.845547 1.359769 0.332011 4 6 0 4.722552 0.284277 0.279386 5 6 0 4.212699 -0.981626 -0.017926 6 6 0 2.847112 -1.143349 -0.252032 7 6 0 1.956286 -0.059905 -0.192233 8 6 0 0.469296 -0.260830 -0.503910 9 6 0 -0.397893 0.907322 0.040049 10 6 0 0.196824 2.242280 -0.422960 11 1 0 -0.459237 3.076709 -0.147199 12 1 0 0.271167 2.246755 -1.520448 13 1 0 -0.352602 0.891992 1.140127 14 6 0 -1.847604 0.682089 -0.397469 15 6 0 -2.437993 -0.650401 0.133076 16 6 0 -2.517990 -0.721427 1.674078 17 1 0 -3.038169 -1.636843 1.970092 18 1 0 -3.074070 0.118945 2.101426 19 1 0 -1.528213 -0.728214 2.139129 20 6 0 -1.588669 -1.809794 -0.411242 21 6 0 -0.093039 -1.636918 -0.071518 22 1 0 0.460665 -2.441912 -0.567869 23 1 0 0.073114 -1.774152 1.004519 24 1 0 -1.949555 -2.771384 -0.024947 25 1 0 -1.701866 -1.849562 -1.505161 26 6 0 -3.864040 -0.546428 -0.446946 27 6 0 -4.268695 0.938661 -0.211897 28 6 0 -2.933236 1.731864 -0.077385 29 1 0 -2.813216 2.125351 0.938967 30 1 0 -2.889096 2.590390 -0.754998 31 1 0 -4.866089 0.999175 0.704121 32 1 0 -4.892602 1.317859 -1.029354 33 1 0 -3.803087 -0.739249 -1.531246 34 8 0 -4.738393 -1.496424 0.152379 35 1 0 -5.607481 -1.402366 -0.266416 36 1 0 -1.826480 0.586089 -1.497272 37 1 0 0.369611 -0.218792 -1.603288 38 1 0 2.477361 -2.137943 -0.489557 39 8 0 5.097839 -2.026950 -0.069814 40 1 0 4.609246 -2.837925 -0.279700 41 1 0 5.786438 0.404774 0.457205 42 1 0 4.238799 2.349091 0.558504 43 1 0 1.451800 2.712742 1.262141 44 1 0 2.084739 3.304336 -0.260854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051743 0.1861221 0.1591429 ********************************************************************** 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 -- -19.17109 -19.14091 -10.23905 -10.22723 -10.18961 Alpha occ. eigenvalues -- -10.18902 -10.18451 -10.18175 -10.18069 -10.17991 Alpha occ. eigenvalues -- -10.17941 -10.17939 -10.17918 -10.17893 -10.17813 Alpha occ. eigenvalues -- -10.17788 -10.17696 -10.17511 -10.17453 -10.16328 Alpha occ. eigenvalues -- -1.05042 -1.01377 -0.86326 -0.84387 -0.80239 Alpha occ. eigenvalues -- -0.78336 -0.75314 -0.73856 -0.71856 -0.70039 Alpha occ. eigenvalues -- -0.67867 -0.66714 -0.62695 -0.61384 -0.60154 Alpha occ. eigenvalues -- -0.57538 -0.56322 -0.54940 -0.52802 -0.52387 Alpha occ. eigenvalues -- -0.50266 -0.48657 -0.47590 -0.45717 -0.45108 Alpha occ. eigenvalues -- -0.44231 -0.42900 -0.41914 -0.41557 -0.41458 Alpha occ. eigenvalues -- -0.41361 -0.40885 -0.39616 -0.39204 -0.38114 Alpha occ. eigenvalues -- -0.37585 -0.36950 -0.36332 -0.35893 -0.35579 Alpha occ. eigenvalues -- -0.34647 -0.34131 -0.33137 -0.32834 -0.32412 Alpha occ. eigenvalues -- -0.31711 -0.30600 -0.30555 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0.63401 0.64666 0.64995 Alpha virt. eigenvalues -- 0.65802 0.66497 0.66982 0.67447 0.68046 Alpha virt. eigenvalues -- 0.70055 0.70409 0.72349 0.73444 0.73766 Alpha virt. eigenvalues -- 0.74442 0.75912 0.76552 0.77158 0.78086 Alpha virt. eigenvalues -- 0.79153 0.80231 0.81603 0.82495 0.83620 Alpha virt. eigenvalues -- 0.83879 0.84346 0.84943 0.86216 0.86569 Alpha virt. eigenvalues -- 0.86979 0.87332 0.87707 0.88347 0.89372 Alpha virt. eigenvalues -- 0.89572 0.90238 0.90992 0.92132 0.92439 Alpha virt. eigenvalues -- 0.92787 0.93860 0.94323 0.95109 0.95493 Alpha virt. eigenvalues -- 0.95906 0.96576 0.97210 0.97259 0.97793 Alpha virt. eigenvalues -- 0.98871 0.99819 1.00820 1.01039 1.02745 Alpha virt. eigenvalues -- 1.03722 1.04477 1.05674 1.07020 1.07922 Alpha virt. eigenvalues -- 1.10174 1.12227 1.15744 1.17426 1.18197 Alpha virt. eigenvalues -- 1.20038 1.20602 1.21791 1.24319 1.25363 Alpha virt. eigenvalues -- 1.26285 1.27534 1.28823 1.33547 1.34189 Alpha virt. eigenvalues -- 1.36953 1.37607 1.38502 1.40035 1.43175 Alpha virt. eigenvalues -- 1.43475 1.47258 1.48479 1.49482 1.52190 Alpha virt. eigenvalues -- 1.54591 1.56154 1.60314 1.60947 1.63265 Alpha virt. eigenvalues -- 1.64036 1.66785 1.68410 1.69407 1.72334 Alpha virt. eigenvalues -- 1.73648 1.73992 1.75462 1.76202 1.77391 Alpha virt. eigenvalues -- 1.78083 1.79292 1.79607 1.79992 1.81802 Alpha virt. eigenvalues -- 1.83495 1.84797 1.84867 1.87984 1.88139 Alpha virt. eigenvalues -- 1.89242 1.89446 1.90370 1.91413 1.92582 Alpha virt. eigenvalues -- 1.94233 1.95244 1.96529 1.96812 1.97823 Alpha virt. eigenvalues -- 1.99120 1.99485 2.00021 2.02072 2.02906 Alpha virt. eigenvalues -- 2.03268 2.03843 2.06118 2.06735 2.08453 Alpha virt. eigenvalues -- 2.10355 2.11269 2.11731 2.13845 2.15213 Alpha virt. eigenvalues -- 2.17084 2.17833 2.18992 2.20757 2.21030 Alpha virt. eigenvalues -- 2.23161 2.25287 2.27039 2.27919 2.29429 Alpha virt. eigenvalues -- 2.30473 2.30871 2.31939 2.33463 2.34713 Alpha virt. eigenvalues -- 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0.000000 0.000000 -0.005960 11 H 0.000002 0.000003 -0.000001 0.000000 0.000000 -0.000159 12 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.004541 13 H -0.000013 0.000002 -0.000013 0.000000 0.000000 0.007200 14 C 0.003073 0.001134 -0.003410 0.002189 -0.000320 0.360176 15 C -0.005315 0.004692 -0.053679 -0.046156 0.007666 -0.050249 16 C 0.002223 0.000176 0.007828 -0.000604 0.000138 0.006970 17 H 0.000236 -0.000016 0.000200 0.008414 -0.000340 -0.000147 18 H 0.000765 -0.000031 -0.000051 -0.000142 -0.000076 -0.000021 19 H 0.000015 0.000000 -0.000110 0.000277 0.000000 -0.000037 20 C -0.000126 -0.000158 -0.012353 0.002318 -0.000139 -0.007729 21 C 0.000003 0.000003 0.000074 0.000009 0.000004 -0.001301 22 H 0.000000 0.000000 -0.000008 0.000000 0.000000 -0.000097 23 H 0.000000 0.000000 0.000001 -0.000001 0.000000 0.000129 24 H 0.000002 0.000000 -0.000087 0.002514 -0.000124 -0.000019 25 H 0.000001 -0.000012 0.007742 -0.000175 -0.000019 0.005616 26 C -0.031395 -0.024791 0.365159 0.242540 -0.023608 -0.003853 27 C 0.354283 0.355135 -0.061648 -0.047517 -0.003244 -0.002314 28 C -0.021279 -0.025474 0.004085 0.003519 -0.000029 -0.047754 29 H -0.011343 0.004242 -0.000223 -0.000017 0.000003 0.006090 30 H 0.003329 -0.008132 -0.000087 -0.000047 -0.000001 -0.007663 31 H 0.585913 -0.036822 0.006326 0.003549 0.000109 -0.000092 32 H -0.036822 0.603405 -0.007215 0.002216 0.001207 0.000492 33 H 0.006326 -0.007215 0.683964 -0.041746 -0.004838 0.005435 34 O 0.003549 0.002216 -0.041746 8.276681 0.231448 0.000056 35 H 0.000109 0.001207 -0.004838 0.231448 0.402044 -0.000005 36 H -0.000092 0.000492 0.005435 0.000056 -0.000005 0.670029 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 -0.003088 0.004954 0.000530 -0.000027 0.003612 -0.045113 3 C -0.000313 0.000559 0.002624 -0.000179 -0.039448 0.354506 4 C 0.000050 0.005462 -0.050078 0.006226 0.344747 -0.045115 5 C -0.000211 -0.049239 0.276601 -0.032920 -0.035690 0.004554 6 C -0.003268 0.331325 -0.053685 -0.004148 0.006641 0.000710 7 C -0.033054 -0.032232 0.004191 0.000780 0.000489 0.004906 8 C 0.351278 -0.011939 -0.000062 -0.000015 0.000010 -0.000183 9 C -0.046707 0.000149 0.000000 0.000000 0.000000 0.000006 10 C -0.008082 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 0.005888 0.000000 0.000000 0.000000 0.000000 -0.000003 13 H 0.006913 -0.000005 0.000000 0.000000 0.000000 -0.000001 14 C -0.007703 -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 0.000083 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000016 -0.000001 0.000000 0.000000 0.000000 0.000000 20 C -0.001575 -0.000221 0.000000 0.000000 0.000000 0.000000 21 C -0.049063 0.003910 0.000000 -0.000007 0.000000 0.000001 22 H -0.005677 0.005185 -0.000002 -0.000028 0.000000 0.000000 23 H 0.006530 0.000304 0.000001 0.000001 0.000000 0.000000 24 H -0.000059 0.000014 0.000000 0.000000 0.000000 0.000000 25 H 0.004813 0.000002 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 0.641604 0.000706 0.000000 0.000000 0.000000 0.000003 38 H 0.000706 0.631095 -0.005284 0.008433 -0.000205 0.000020 39 O 0.000000 -0.005284 8.234259 0.241921 -0.001047 -0.000065 40 H 0.000000 0.008433 0.241921 0.375375 -0.000338 0.000006 41 H 0.000000 -0.000205 -0.001047 -0.000338 0.593463 -0.006029 42 H 0.000003 0.000020 -0.000065 0.000006 -0.006029 0.614842 43 H -0.000046 0.000002 0.000000 0.000000 0.000001 0.001243 44 H 0.000093 0.000003 0.000000 0.000000 -0.000007 0.004620 43 44 1 C 0.356779 0.361429 2 C -0.031086 -0.033869 3 C -0.002945 -0.003947 4 C -0.000158 0.000132 5 C 0.000053 0.000018 6 C -0.000285 -0.000165 7 C -0.002152 0.002029 8 C 0.001068 -0.000008 9 C -0.007076 0.004837 10 C -0.034397 -0.030415 11 H -0.005371 -0.001299 12 H 0.005848 -0.005313 13 H 0.004482 0.000122 14 C -0.000026 -0.000110 15 C 0.000003 0.000001 16 C -0.000003 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 H -0.000004 0.000000 20 C 0.000000 0.000000 21 C 0.000041 0.000002 22 H 0.000000 0.000000 23 H -0.000009 0.000001 24 H 0.000000 0.000000 25 H 0.000000 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 0.001243 0.004620 43 H 0.606424 -0.038903 44 H -0.038903 0.599104 Mulliken charges: 1 1 C -0.345396 2 C 0.112529 3 C -0.197998 4 C -0.157895 5 C 0.357291 6 C -0.268261 7 C 0.117147 8 C -0.166488 9 C -0.101474 10 C -0.273910 11 H 0.134197 12 H 0.130526 13 H 0.122496 14 C -0.089977 15 C 0.068368 16 C -0.472802 17 H 0.168058 18 H 0.141289 19 H 0.143694 20 C -0.273591 21 C -0.283885 22 H 0.132589 23 H 0.142061 24 H 0.140922 25 H 0.119874 26 C 0.150913 27 C -0.314135 28 C -0.286522 29 H 0.138106 30 H 0.135202 31 H 0.146680 32 H 0.130030 33 H 0.104798 34 O -0.639279 35 H 0.390122 36 H 0.108038 37 H 0.132513 38 H 0.107179 39 O -0.649907 40 H 0.404918 41 H 0.133946 42 H 0.119884 43 H 0.146512 44 H 0.141638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057246 2 C 0.112529 3 C -0.078114 4 C -0.023949 5 C 0.357291 6 C -0.161082 7 C 0.117147 8 C -0.033974 9 C 0.021022 10 C -0.009187 14 C 0.018060 15 C 0.068368 16 C -0.019761 20 C -0.012795 21 C -0.009235 26 C 0.255712 27 C -0.037426 28 C -0.013214 34 O -0.249157 39 O -0.244989 Electronic spatial extent (au): = 6711.7061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1785 Y= 0.2472 Z= -1.2587 Tot= 2.5281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.4933 YY= -114.1143 ZZ= -121.4372 XY= -3.4283 XZ= 4.6908 YZ= 3.4116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1450 YY= 5.2340 ZZ= -2.0890 XY= -3.4283 XZ= 4.6908 YZ= 3.4116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -137.1413 YYY= -32.0250 ZZZ= -1.8455 XYY= 34.2504 XXY= 11.3190 XXZ= -26.7513 XZZ= -11.8632 YZZ= -4.6265 YYZ= -4.4650 XYZ= 1.4678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6606.9233 YYYY= -1529.5865 ZZZZ= -407.0023 XXXY= 155.7465 XXXZ= 158.7689 YYYX= -113.7788 YYYZ= 16.1273 ZZZX= -2.3697 ZZZY= 1.6600 XXYY= -1345.6615 XXZZ= -1224.0365 YYZZ= -335.7846 XXYZ= 72.3539 YYXZ= -9.3297 ZZXY= -9.0138 N-N= 1.618650927721D+03 E-N=-5.212954329834D+03 KE= 8.427418715112D+02 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C18H24O2\BESSELMAN\10-Oct-20 17\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C18H24O2 estradiol \\0,1\C,0.0352743615,0.0321789481,-0.0253106401\C,0.0373265828,-0.0099 133906,1.4925401734\C,1.2663885952,-0.0583293374,2.1665456899\C,1.3545 39051,-0.0795982349,3.5523185682\C,0.1742677272,-0.0565820105,4.298833 9635\C,-1.0587336136,-0.0108355585,3.6481413048\C,-1.1516979867,0.0184 748224,2.2476072492\C,-2.5220540741,0.017629638,1.5614752488\C,-2.4300 413828,0.4968825855,0.0869115759\C,-1.3312596141,-0.289621443,-0.63715 07914\H,-1.322422146,-0.0499669767,-1.7073004749\H,-1.5399411857,-1.36 65409384,-0.5551524062\H,-2.1316252696,1.5567837534,0.0829813822\C,-3. 8152231765,0.3717167996,-0.5529481867\C,-4.8925646054,1.2224217832,0.1 689952424\C,-4.6160483763,2.7414137736,0.1206952283\H,-5.4641392607,3. 2800446066,0.5529167615\H,-4.4870963836,3.1089444568,-0.9022268688\H,- 3.7183664567,3.0158223211,0.681804871\C,-4.9940130963,0.7444976406,1.6 260890401\C,-3.6254296218,0.7758257728,2.3389726409\H,-3.7536519222,0. 3357567438,3.3343949718\H,-3.3044138919,1.8119706803,2.5052515512\H,-5 .7188205532,1.350064898,2.1847129406\H,-5.3754430578,-0.2877226076,1.6 352768099\C,-6.1115442832,0.8978831611,-0.7196052489\C,-5.5521878957,0 .9401969911,-2.1721251192\C,-4.0176326966,0.6938004694,-2.0490670472\H ,-3.4538107639,1.5882960474,-2.3392268341\H,-3.673522377,-0.1193135831 ,-2.696066293\H,-5.7680223551,1.9237055949,-2.6031198625\H,-6.03933969 97,0.1943980686,-2.810681067\H,-6.4369855973,-0.1296285274,-0.48527459 57\O,-7.1856947003,1.7996352861,-0.4762550197\H,-7.9276573623,1.533277 3436,-1.0402541317\H,-4.122480283,-0.6804830754,-0.4199138793\H,-2.848 7396653,-1.0364942655,1.5121139336\H,-1.9625055451,-0.0020786438,4.252 6838417\O,0.2857898298,-0.0838286266,5.6647364041\H,-0.6038794771,-0.0 589036671,6.0498627643\H,2.310960909,-0.1187051885,4.0639038166\H,2.18 32055369,-0.0810611169,1.5803419002\H,0.3422601821,1.0360302277,-0.358 1464661\H,0.7983471153,-0.6548250296,-0.4138430056\\Version=EM64L-G09R evD.01\State=1-A\HF=-850.8160983\RMSD=9.530e-09\RMSF=9.132e-06\Dipole= -0.7494667,-0.3430495,-0.5566899\Quadrupole=-0.5650126,-3.6340496,4.19 90621,3.9771424,-2.1603668,0.7347166\PG=C01 [X(C18H24O2)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 1 hours 49 minutes 12.6 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 10 08:29:40 2017. 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-13362/179460/Gau-8193.chk" ------------------ C18H24O2 estradiol ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0352743615,0.0321789481,-0.0253106401 C,0,0.0373265828,-0.0099133906,1.4925401734 C,0,1.2663885952,-0.0583293374,2.1665456899 C,0,1.354539051,-0.0795982349,3.5523185682 C,0,0.1742677272,-0.0565820105,4.2988339635 C,0,-1.0587336136,-0.0108355585,3.6481413048 C,0,-1.1516979867,0.0184748224,2.2476072492 C,0,-2.5220540741,0.017629638,1.5614752488 C,0,-2.4300413828,0.4968825855,0.0869115759 C,0,-1.3312596141,-0.289621443,-0.6371507914 H,0,-1.322422146,-0.0499669767,-1.7073004749 H,0,-1.5399411857,-1.3665409384,-0.5551524062 H,0,-2.1316252696,1.5567837534,0.0829813822 C,0,-3.8152231765,0.3717167996,-0.5529481867 C,0,-4.8925646054,1.2224217832,0.1689952424 C,0,-4.6160483763,2.7414137736,0.1206952283 H,0,-5.4641392607,3.2800446066,0.5529167615 H,0,-4.4870963836,3.1089444568,-0.9022268688 H,0,-3.7183664567,3.0158223211,0.681804871 C,0,-4.9940130963,0.7444976406,1.6260890401 C,0,-3.6254296218,0.7758257728,2.3389726409 H,0,-3.7536519222,0.3357567438,3.3343949718 H,0,-3.3044138919,1.8119706803,2.5052515512 H,0,-5.7188205532,1.350064898,2.1847129406 H,0,-5.3754430578,-0.2877226076,1.6352768099 C,0,-6.1115442832,0.8978831611,-0.7196052489 C,0,-5.5521878957,0.9401969911,-2.1721251192 C,0,-4.0176326966,0.6938004694,-2.0490670472 H,0,-3.4538107639,1.5882960474,-2.3392268341 H,0,-3.673522377,-0.1193135831,-2.696066293 H,0,-5.7680223551,1.9237055949,-2.6031198625 H,0,-6.0393396997,0.1943980686,-2.810681067 H,0,-6.4369855973,-0.1296285274,-0.4852745957 O,0,-7.1856947003,1.7996352861,-0.4762550197 H,0,-7.9276573623,1.5332773436,-1.0402541317 H,0,-4.122480283,-0.6804830754,-0.4199138793 H,0,-2.8487396653,-1.0364942655,1.5121139336 H,0,-1.9625055451,-0.0020786438,4.2526838417 O,0,0.2857898298,-0.0838286266,5.6647364041 H,0,-0.6038794771,-0.0589036671,6.0498627643 H,0,2.310960909,-0.1187051885,4.0639038166 H,0,2.1832055369,-0.0810611169,1.5803419002 H,0,0.3422601821,1.0360302277,-0.3581464661 H,0,0.7983471153,-0.6548250296,-0.4138430056 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5184 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5314 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) 1.4088 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) 1.5325 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5532 calculate D2E/DX2 analytically ! ! R17 R(8,21) 1.5482 calculate D2E/DX2 analytically ! ! R18 R(8,37) 1.1047 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.533 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) 1.5437 calculate D2E/DX2 analytically ! ! R26 R(14,36) 1.1042 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.5447 calculate D2E/DX2 analytically ! ! R28 R(15,20) 1.5368 calculate D2E/DX2 analytically ! ! R29 R(15,26) 1.543 calculate D2E/DX2 analytically ! ! R30 R(16,17) 1.0937 calculate D2E/DX2 analytically ! ! R31 R(16,18) 1.0946 calculate D2E/DX2 analytically ! ! R32 R(16,19) 1.0936 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.5434 calculate D2E/DX2 analytically ! ! R34 R(20,24) 1.0973 calculate D2E/DX2 analytically ! ! R35 R(20,25) 1.1005 calculate D2E/DX2 analytically ! ! R36 R(21,22) 1.0959 calculate D2E/DX2 analytically ! ! R37 R(21,23) 1.0974 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.5571 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) 1.0953 calculate D2E/DX2 analytically ! ! R43 R(27,32) 1.096 calculate D2E/DX2 analytically ! ! R44 R(28,29) 1.0965 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) 113.2501 calculate D2E/DX2 analytically ! ! A2 A(2,1,43) 109.0875 calculate D2E/DX2 analytically ! ! A3 A(2,1,44) 109.6023 calculate D2E/DX2 analytically ! ! A4 A(10,1,43) 108.6352 calculate D2E/DX2 analytically ! ! A5 A(10,1,44) 110.3247 calculate D2E/DX2 analytically ! ! A6 A(43,1,44) 105.6474 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8491 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.2802 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.8636 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.3896 calculate D2E/DX2 analytically ! ! A11 A(2,3,42) 118.6872 calculate D2E/DX2 analytically ! ! A12 A(4,3,42) 118.9231 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.649 calculate D2E/DX2 analytically ! ! A14 A(3,4,41) 121.7918 calculate D2E/DX2 analytically ! ! A15 A(5,4,41) 119.5584 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8784 calculate D2E/DX2 analytically ! ! A17 A(4,5,39) 117.6143 calculate D2E/DX2 analytically ! ! A18 A(6,5,39) 122.5071 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.639 calculate D2E/DX2 analytically ! ! A20 A(5,6,38) 118.3986 calculate D2E/DX2 analytically ! ! A21 A(7,6,38) 119.962 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 118.5786 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.9785 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.3865 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 111.8327 calculate D2E/DX2 analytically ! ! A26 A(7,8,21) 114.3411 calculate D2E/DX2 analytically ! ! A27 A(7,8,37) 106.5567 calculate D2E/DX2 analytically ! ! A28 A(9,8,21) 111.5852 calculate D2E/DX2 analytically ! ! A29 A(9,8,37) 105.6363 calculate D2E/DX2 analytically ! ! A30 A(21,8,37) 106.2005 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 109.4236 calculate D2E/DX2 analytically ! ! A32 A(8,9,13) 108.4483 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 108.5395 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 107.3318 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 114.1514 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 108.8089 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 110.0633 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 109.6784 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 110.195 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 110.7653 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 109.335 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 106.7505 calculate D2E/DX2 analytically ! ! A43 A(9,14,15) 112.8979 calculate D2E/DX2 analytically ! ! A44 A(9,14,28) 120.44 calculate D2E/DX2 analytically ! ! A45 A(9,14,36) 106.2198 calculate D2E/DX2 analytically ! ! A46 A(15,14,28) 104.2176 calculate D2E/DX2 analytically ! ! A47 A(15,14,36) 105.8607 calculate D2E/DX2 analytically ! ! A48 A(28,14,36) 106.2064 calculate D2E/DX2 analytically ! ! A49 A(14,15,16) 113.6072 calculate D2E/DX2 analytically ! ! A50 A(14,15,20) 108.4578 calculate D2E/DX2 analytically ! ! A51 A(14,15,26) 99.5161 calculate D2E/DX2 analytically ! ! A52 A(16,15,20) 110.3202 calculate D2E/DX2 analytically ! ! A53 A(16,15,26) 109.2833 calculate D2E/DX2 analytically ! ! A54 A(20,15,26) 115.3696 calculate D2E/DX2 analytically ! ! A55 A(15,16,17) 109.4581 calculate D2E/DX2 analytically ! ! A56 A(15,16,18) 112.3645 calculate D2E/DX2 analytically ! ! A57 A(15,16,19) 112.1875 calculate D2E/DX2 analytically ! ! A58 A(17,16,18) 107.1762 calculate D2E/DX2 analytically ! ! A59 A(17,16,19) 108.0693 calculate D2E/DX2 analytically ! ! A60 A(18,16,19) 107.3699 calculate D2E/DX2 analytically ! ! A61 A(15,20,21) 111.9052 calculate D2E/DX2 analytically ! ! A62 A(15,20,24) 110.7721 calculate D2E/DX2 analytically ! ! A63 A(15,20,25) 108.8135 calculate D2E/DX2 analytically ! ! A64 A(21,20,24) 109.8378 calculate D2E/DX2 analytically ! ! A65 A(21,20,25) 108.8154 calculate D2E/DX2 analytically ! ! A66 A(24,20,25) 106.5253 calculate D2E/DX2 analytically ! ! A67 A(8,21,20) 112.9582 calculate D2E/DX2 analytically ! ! A68 A(8,21,22) 110.0533 calculate D2E/DX2 analytically ! ! A69 A(8,21,23) 109.2697 calculate D2E/DX2 analytically ! ! A70 A(20,21,22) 107.917 calculate D2E/DX2 analytically ! ! A71 A(20,21,23) 110.3975 calculate D2E/DX2 analytically ! ! A72 A(22,21,23) 106.0064 calculate D2E/DX2 analytically ! ! A73 A(15,26,27) 104.3419 calculate D2E/DX2 analytically ! ! A74 A(15,26,33) 107.8593 calculate D2E/DX2 analytically ! ! A75 A(15,26,34) 111.374 calculate D2E/DX2 analytically ! ! A76 A(27,26,33) 109.2379 calculate D2E/DX2 analytically ! ! A77 A(27,26,34) 114.4154 calculate D2E/DX2 analytically ! ! A78 A(33,26,34) 109.3402 calculate D2E/DX2 analytically ! ! A79 A(26,27,28) 106.0014 calculate D2E/DX2 analytically ! ! A80 A(26,27,31) 108.7047 calculate D2E/DX2 analytically ! ! A81 A(26,27,32) 111.4276 calculate D2E/DX2 analytically ! ! A82 A(28,27,31) 111.5266 calculate D2E/DX2 analytically ! ! A83 A(28,27,32) 112.0815 calculate D2E/DX2 analytically ! ! A84 A(31,27,32) 107.1079 calculate D2E/DX2 analytically ! ! A85 A(14,28,27) 103.7995 calculate D2E/DX2 analytically ! ! A86 A(14,28,29) 111.0548 calculate D2E/DX2 analytically ! ! A87 A(14,28,30) 112.126 calculate D2E/DX2 analytically ! ! A88 A(27,28,29) 110.8742 calculate D2E/DX2 analytically ! ! A89 A(27,28,30) 112.344 calculate D2E/DX2 analytically ! ! A90 A(29,28,30) 106.7344 calculate D2E/DX2 analytically ! ! A91 A(26,34,35) 107.7023 calculate D2E/DX2 analytically ! ! A92 A(5,39,40) 108.6983 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 164.6881 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) -16.2986 calculate D2E/DX2 analytically ! ! D3 D(43,1,2,3) -74.2015 calculate D2E/DX2 analytically ! ! D4 D(43,1,2,7) 104.8118 calculate D2E/DX2 analytically ! ! D5 D(44,1,2,3) 41.0253 calculate D2E/DX2 analytically ! ! D6 D(44,1,2,7) -139.9614 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 46.6568 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 168.7618 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -74.001 calculate D2E/DX2 analytically ! ! D10 D(43,1,10,9) -74.7084 calculate D2E/DX2 analytically ! ! D11 D(43,1,10,11) 47.3966 calculate D2E/DX2 analytically ! ! D12 D(43,1,10,12) 164.6338 calculate D2E/DX2 analytically ! ! D13 D(44,1,10,9) 169.9226 calculate D2E/DX2 analytically ! ! D14 D(44,1,10,11) -67.9724 calculate D2E/DX2 analytically ! ! D15 D(44,1,10,12) 49.2648 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 179.0601 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,42) -1.0062 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.0127 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,42) 179.9463 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -179.3825 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) 3.3395 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -0.3694 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -177.6473 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 0.2304 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,41) 179.9005 calculate D2E/DX2 analytically ! ! D26 D(42,3,4,5) -179.7031 calculate D2E/DX2 analytically ! ! D27 D(42,3,4,41) -0.033 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.1089 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,39) 179.7364 calculate D2E/DX2 analytically ! ! D30 D(41,4,5,6) -179.7866 calculate D2E/DX2 analytically ! ! D31 D(41,4,5,39) 0.0587 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.2568 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,38) 179.499 calculate D2E/DX2 analytically ! ! D34 D(39,5,6,7) 179.9058 calculate D2E/DX2 analytically ! ! D35 D(39,5,6,38) -0.3385 calculate D2E/DX2 analytically ! ! D36 D(4,5,39,40) 179.721 calculate D2E/DX2 analytically ! ! D37 D(6,5,39,40) -0.4381 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,2) 0.4966 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,8) 177.7913 calculate D2E/DX2 analytically ! ! D40 D(38,6,7,2) -179.2554 calculate D2E/DX2 analytically ! ! D41 D(38,6,7,8) -1.9608 calculate D2E/DX2 analytically ! ! D42 D(2,7,8,9) -20.7934 calculate D2E/DX2 analytically ! ! D43 D(2,7,8,21) -148.8337 calculate D2E/DX2 analytically ! ! D44 D(2,7,8,37) 94.1687 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) 161.9776 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,21) 33.9374 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,37) -83.0602 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,10) 50.8404 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,13) -65.9435 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,14) 175.999 calculate D2E/DX2 analytically ! ! D51 D(21,8,9,10) -179.6651 calculate D2E/DX2 analytically ! ! D52 D(21,8,9,13) 63.551 calculate D2E/DX2 analytically ! ! D53 D(21,8,9,14) -54.5065 calculate D2E/DX2 analytically ! ! D54 D(37,8,9,10) -64.6851 calculate D2E/DX2 analytically ! ! D55 D(37,8,9,13) 178.531 calculate D2E/DX2 analytically ! ! D56 D(37,8,9,14) 60.4736 calculate D2E/DX2 analytically ! ! D57 D(7,8,21,20) -179.4999 calculate D2E/DX2 analytically ! ! D58 D(7,8,21,22) -58.8164 calculate D2E/DX2 analytically ! ! D59 D(7,8,21,23) 57.1966 calculate D2E/DX2 analytically ! ! D60 D(9,8,21,20) 52.3342 calculate D2E/DX2 analytically ! ! D61 D(9,8,21,22) 173.0176 calculate D2E/DX2 analytically ! ! D62 D(9,8,21,23) -70.9694 calculate D2E/DX2 analytically ! ! D63 D(37,8,21,20) -62.2977 calculate D2E/DX2 analytically ! ! D64 D(37,8,21,22) 58.3857 calculate D2E/DX2 analytically ! ! D65 D(37,8,21,23) 174.3987 calculate D2E/DX2 analytically ! ! D66 D(8,9,10,1) -64.9075 calculate D2E/DX2 analytically ! ! D67 D(8,9,10,11) 173.6338 calculate D2E/DX2 analytically ! ! D68 D(8,9,10,12) 56.2664 calculate D2E/DX2 analytically ! ! D69 D(13,9,10,1) 52.5797 calculate D2E/DX2 analytically ! ! D70 D(13,9,10,11) -68.8791 calculate D2E/DX2 analytically ! ! D71 D(13,9,10,12) 173.7535 calculate D2E/DX2 analytically ! ! D72 D(14,9,10,1) 173.2489 calculate D2E/DX2 analytically ! ! D73 D(14,9,10,11) 51.7902 calculate D2E/DX2 analytically ! ! D74 D(14,9,10,12) -65.5772 calculate D2E/DX2 analytically ! ! D75 D(8,9,14,15) 59.9372 calculate D2E/DX2 analytically ! ! D76 D(8,9,14,28) -176.1837 calculate D2E/DX2 analytically ! ! D77 D(8,9,14,36) -55.6475 calculate D2E/DX2 analytically ! ! D78 D(10,9,14,15) -177.7341 calculate D2E/DX2 analytically ! ! D79 D(10,9,14,28) -53.855 calculate D2E/DX2 analytically ! ! D80 D(10,9,14,36) 66.6812 calculate D2E/DX2 analytically ! ! D81 D(13,9,14,15) -57.8911 calculate D2E/DX2 analytically ! ! D82 D(13,9,14,28) 65.988 calculate D2E/DX2 analytically ! ! D83 D(13,9,14,36) -173.4758 calculate D2E/DX2 analytically ! ! D84 D(9,14,15,16) 62.8558 calculate D2E/DX2 analytically ! ! D85 D(9,14,15,20) -60.1968 calculate D2E/DX2 analytically ! ! D86 D(9,14,15,26) 178.8761 calculate D2E/DX2 analytically ! ! D87 D(28,14,15,16) -69.5492 calculate D2E/DX2 analytically ! ! D88 D(28,14,15,20) 167.3982 calculate D2E/DX2 analytically ! ! D89 D(28,14,15,26) 46.4711 calculate D2E/DX2 analytically ! ! D90 D(36,14,15,16) 178.6551 calculate D2E/DX2 analytically ! ! D91 D(36,14,15,20) 55.6025 calculate D2E/DX2 analytically ! ! D92 D(36,14,15,26) -65.3246 calculate D2E/DX2 analytically ! ! D93 D(9,14,28,27) -160.6083 calculate D2E/DX2 analytically ! ! D94 D(9,14,28,29) -41.4182 calculate D2E/DX2 analytically ! ! D95 D(9,14,28,30) 77.8949 calculate D2E/DX2 analytically ! ! D96 D(15,14,28,27) -32.6968 calculate D2E/DX2 analytically ! ! D97 D(15,14,28,29) 86.4933 calculate D2E/DX2 analytically ! ! D98 D(15,14,28,30) -154.1936 calculate D2E/DX2 analytically ! ! D99 D(36,14,28,27) 78.8489 calculate D2E/DX2 analytically ! ! D100 D(36,14,28,29) -161.961 calculate D2E/DX2 analytically ! ! D101 D(36,14,28,30) -42.6479 calculate D2E/DX2 analytically ! ! D102 D(14,15,16,17) 174.0318 calculate D2E/DX2 analytically ! ! D103 D(14,15,16,18) 55.0825 calculate D2E/DX2 analytically ! ! D104 D(14,15,16,19) -66.0113 calculate D2E/DX2 analytically ! ! D105 D(20,15,16,17) -63.9429 calculate D2E/DX2 analytically ! ! D106 D(20,15,16,18) 177.1077 calculate D2E/DX2 analytically ! ! D107 D(20,15,16,19) 56.014 calculate D2E/DX2 analytically ! ! D108 D(26,15,16,17) 63.9078 calculate D2E/DX2 analytically ! ! D109 D(26,15,16,18) -55.0415 calculate D2E/DX2 analytically ! ! D110 D(26,15,16,19) -176.1353 calculate D2E/DX2 analytically ! ! D111 D(14,15,20,21) 54.7513 calculate D2E/DX2 analytically ! ! D112 D(14,15,20,24) 177.6881 calculate D2E/DX2 analytically ! ! D113 D(14,15,20,25) -65.529 calculate D2E/DX2 analytically ! ! D114 D(16,15,20,21) -70.2645 calculate D2E/DX2 analytically ! ! D115 D(16,15,20,24) 52.6724 calculate D2E/DX2 analytically ! ! D116 D(16,15,20,25) 169.4553 calculate D2E/DX2 analytically ! ! D117 D(26,15,20,21) 165.3099 calculate D2E/DX2 analytically ! ! D118 D(26,15,20,24) -71.7533 calculate D2E/DX2 analytically ! ! D119 D(26,15,20,25) 45.0296 calculate D2E/DX2 analytically ! ! D120 D(14,15,26,27) -42.0253 calculate D2E/DX2 analytically ! ! D121 D(14,15,26,33) 74.0587 calculate D2E/DX2 analytically ! ! D122 D(14,15,26,34) -165.9582 calculate D2E/DX2 analytically ! ! D123 D(16,15,26,27) 77.2387 calculate D2E/DX2 analytically ! ! D124 D(16,15,26,33) -166.6773 calculate D2E/DX2 analytically ! ! D125 D(16,15,26,34) -46.6942 calculate D2E/DX2 analytically ! ! D126 D(20,15,26,27) -157.7963 calculate D2E/DX2 analytically ! ! D127 D(20,15,26,33) -41.7123 calculate D2E/DX2 analytically ! ! D128 D(20,15,26,34) 78.2708 calculate D2E/DX2 analytically ! ! D129 D(15,20,21,8) -52.8081 calculate D2E/DX2 analytically ! ! D130 D(15,20,21,22) -174.701 calculate D2E/DX2 analytically ! ! D131 D(15,20,21,23) 69.8688 calculate D2E/DX2 analytically ! ! D132 D(24,20,21,8) -176.2733 calculate D2E/DX2 analytically ! ! D133 D(24,20,21,22) 61.8338 calculate D2E/DX2 analytically ! ! D134 D(24,20,21,23) -53.5964 calculate D2E/DX2 analytically ! ! D135 D(25,20,21,8) 67.4711 calculate D2E/DX2 analytically ! ! D136 D(25,20,21,22) -54.4219 calculate D2E/DX2 analytically ! ! D137 D(25,20,21,23) -169.8521 calculate D2E/DX2 analytically ! ! D138 D(15,26,27,28) 22.8712 calculate D2E/DX2 analytically ! ! D139 D(15,26,27,31) -97.1355 calculate D2E/DX2 analytically ! ! D140 D(15,26,27,32) 145.0565 calculate D2E/DX2 analytically ! ! D141 D(33,26,27,28) -92.2474 calculate D2E/DX2 analytically ! ! D142 D(33,26,27,31) 147.7459 calculate D2E/DX2 analytically ! ! D143 D(33,26,27,32) 29.9379 calculate D2E/DX2 analytically ! ! D144 D(34,26,27,28) 144.8215 calculate D2E/DX2 analytically ! ! D145 D(34,26,27,31) 24.8148 calculate D2E/DX2 analytically ! ! D146 D(34,26,27,32) -92.9932 calculate D2E/DX2 analytically ! ! D147 D(15,26,34,35) -178.4037 calculate D2E/DX2 analytically ! ! D148 D(27,26,34,35) 63.5758 calculate D2E/DX2 analytically ! ! D149 D(33,26,34,35) -59.2999 calculate D2E/DX2 analytically ! ! D150 D(26,27,28,14) 5.9946 calculate D2E/DX2 analytically ! ! D151 D(26,27,28,29) -113.3191 calculate D2E/DX2 analytically ! ! D152 D(26,27,28,30) 127.3455 calculate D2E/DX2 analytically ! ! D153 D(31,27,28,14) 124.1425 calculate D2E/DX2 analytically ! ! D154 D(31,27,28,29) 4.8288 calculate D2E/DX2 analytically ! ! D155 D(31,27,28,30) -114.5066 calculate D2E/DX2 analytically ! ! D156 D(32,27,28,14) -115.7728 calculate D2E/DX2 analytically ! ! D157 D(32,27,28,29) 124.9136 calculate D2E/DX2 analytically ! ! D158 D(32,27,28,30) 5.5781 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 0.035274 0.032179 -0.025311 2 6 0 0.037327 -0.009913 1.492540 3 6 0 1.266389 -0.058329 2.166546 4 6 0 1.354539 -0.079598 3.552319 5 6 0 0.174268 -0.056582 4.298834 6 6 0 -1.058734 -0.010836 3.648141 7 6 0 -1.151698 0.018475 2.247607 8 6 0 -2.522054 0.017630 1.561475 9 6 0 -2.430041 0.496883 0.086912 10 6 0 -1.331260 -0.289621 -0.637151 11 1 0 -1.322422 -0.049967 -1.707300 12 1 0 -1.539941 -1.366541 -0.555152 13 1 0 -2.131625 1.556784 0.082981 14 6 0 -3.815223 0.371717 -0.552948 15 6 0 -4.892565 1.222422 0.168995 16 6 0 -4.616048 2.741414 0.120695 17 1 0 -5.464139 3.280045 0.552917 18 1 0 -4.487096 3.108944 -0.902227 19 1 0 -3.718366 3.015822 0.681805 20 6 0 -4.994013 0.744498 1.626089 21 6 0 -3.625430 0.775826 2.338973 22 1 0 -3.753652 0.335757 3.334395 23 1 0 -3.304414 1.811971 2.505252 24 1 0 -5.718821 1.350065 2.184713 25 1 0 -5.375443 -0.287723 1.635277 26 6 0 -6.111544 0.897883 -0.719605 27 6 0 -5.552188 0.940197 -2.172125 28 6 0 -4.017633 0.693800 -2.049067 29 1 0 -3.453811 1.588296 -2.339227 30 1 0 -3.673522 -0.119314 -2.696066 31 1 0 -5.768022 1.923706 -2.603120 32 1 0 -6.039340 0.194398 -2.810681 33 1 0 -6.436986 -0.129629 -0.485275 34 8 0 -7.185695 1.799635 -0.476255 35 1 0 -7.927657 1.533277 -1.040254 36 1 0 -4.122480 -0.680483 -0.419914 37 1 0 -2.848740 -1.036494 1.512114 38 1 0 -1.962506 -0.002079 4.252684 39 8 0 0.285790 -0.083829 5.664736 40 1 0 -0.603879 -0.058904 6.049863 41 1 0 2.310961 -0.118705 4.063904 42 1 0 2.183206 -0.081061 1.580342 43 1 0 0.342260 1.036030 -0.358146 44 1 0 0.798347 -0.654825 -0.413843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518436 0.000000 3 C 2.515565 1.402577 0.000000 4 C 3.814759 2.445934 1.388737 0.000000 5 C 4.327288 2.810021 2.395701 1.396730 0.000000 6 C 3.833139 2.418257 2.757458 2.416153 1.394914 7 C 2.564224 1.408798 2.420664 2.827210 2.443635 8 C 3.009656 2.560457 3.837210 4.359000 3.843019 9 C 2.511240 2.884534 4.277468 5.163761 4.982875 10 C 1.531443 2.546929 3.829097 4.980891 5.165740 11 H 2.163141 3.476996 4.659259 5.901745 6.189812 12 H 2.172200 2.919119 4.122444 5.187057 5.311844 13 H 2.651717 3.024194 4.300736 5.183376 5.068876 14 C 3.901284 4.378562 5.779564 6.616898 6.295972 15 C 5.073266 5.251119 6.600245 7.222772 6.660646 16 C 5.384800 5.577245 6.828406 7.441913 6.944980 17 H 6.412997 6.478645 7.684305 8.171780 7.546960 18 H 5.539612 5.994380 7.249247 8.008401 7.668110 19 H 4.846850 4.890562 6.041742 6.599685 6.138010 20 C 5.341184 5.089337 6.334765 6.685328 5.873365 21 C 4.420814 3.840523 4.965424 5.196542 4.355647 22 H 5.073041 4.228881 5.169138 5.129681 4.063573 23 H 4.552463 3.938537 4.950250 5.136168 4.337010 24 H 6.303224 5.954987 7.125802 7.344842 6.416904 25 H 5.668840 5.421773 6.666993 7.000787 6.160134 26 C 6.246188 6.597446 7.979856 8.657205 8.099825 27 C 6.054176 6.750937 8.143347 9.028406 8.698228 28 C 4.578142 5.429631 6.801321 7.799609 7.644014 29 H 4.466478 5.424459 6.730055 7.785397 7.741604 30 H 4.572861 5.597034 6.931914 8.020305 7.983612 31 H 6.625800 7.363110 8.727033 9.624631 9.320371 32 H 6.684724 7.448848 8.843660 9.758703 9.445481 33 H 6.490601 6.770731 8.147344 8.775678 8.160987 34 O 7.447795 7.702120 9.048433 9.627903 8.967500 35 H 8.166498 8.499262 9.866471 10.481043 9.832330 36 H 4.236806 4.627217 6.009722 6.792454 6.412322 37 H 3.438499 3.063271 4.280113 4.769239 4.226655 38 H 4.721603 3.408487 3.844593 3.391063 2.137966 39 O 5.696740 4.180241 3.633120 2.367393 1.370718 40 H 6.109382 4.602470 4.310227 3.173887 1.916147 41 H 4.682221 3.434117 2.166736 1.085353 2.150467 42 H 2.684130 2.148853 1.088442 2.139014 3.380330 43 H 1.101244 2.147562 2.902707 4.190593 4.786386 44 H 1.097821 2.151595 2.689475 4.046069 4.791314 6 7 8 9 10 6 C 0.000000 7 C 1.403922 0.000000 8 C 2.548783 1.532532 0.000000 9 C 3.849756 2.555708 1.553219 0.000000 10 C 4.302990 2.906715 2.519197 1.533028 0.000000 11 H 5.362072 3.959183 3.482611 2.178316 1.096692 12 H 4.442654 3.150312 2.713040 2.162608 1.100012 13 H 4.039665 2.830593 2.169648 1.101117 2.137379 14 C 5.039220 3.881012 2.503687 1.530953 2.571874 15 C 5.321996 4.445694 3.001640 2.568495 3.952093 16 C 5.715964 4.892839 3.725541 3.133319 4.533359 17 H 6.310143 5.666301 4.507373 4.143537 5.589228 18 H 6.495579 5.531486 4.414459 3.468824 4.645409 19 H 5.003345 4.245423 3.345765 2.891148 4.285310 20 C 4.488390 3.959391 2.577420 3.000722 4.428027 21 C 2.986752 2.588682 1.548161 2.564867 3.905855 22 H 2.735169 2.837594 2.182036 3.510563 4.693853 23 H 3.109968 2.813751 2.173122 2.888313 4.264355 24 H 5.070511 4.757699 3.518966 3.993089 5.468288 25 H 4.770982 4.278870 2.870630 3.418835 4.638895 26 C 6.740466 5.846177 4.343111 3.790084 4.926265 27 C 7.414249 6.304595 4.896184 3.879120 4.656698 28 C 6.458311 5.208748 3.966104 2.668638 3.190177 29 H 6.643959 5.366853 4.307045 2.850515 3.305883 30 H 6.862788 5.551441 4.412629 3.109808 3.123193 31 H 8.062141 6.962033 5.613670 4.518209 5.333734 32 H 8.158734 7.036069 5.614116 4.638381 5.208121 33 H 6.784160 5.951877 4.420131 4.095792 5.110489 34 O 7.604479 6.855733 5.392349 4.962918 6.218142 35 H 8.458573 7.682336 6.187627 5.706873 6.855503 36 H 5.136540 4.053364 2.640952 2.123067 2.826814 37 H 2.969631 2.129286 1.104689 2.134890 2.734941 38 H 1.087360 2.162906 2.748834 4.221518 4.938789 39 O 2.424815 3.708586 4.973031 6.230979 6.509300 40 H 2.444886 3.842296 4.881688 6.261034 6.730413 41 H 3.396960 3.912513 5.444150 6.218723 5.949361 42 H 3.845893 3.402460 4.706332 4.883278 4.160798 43 H 4.371390 3.171322 3.595328 2.859093 2.153106 44 H 4.512559 3.367392 3.921625 3.464055 2.172203 11 12 13 14 15 11 H 0.000000 12 H 1.762988 0.000000 13 H 2.538024 3.050104 0.000000 14 C 2.779281 2.863294 2.154830 0.000000 15 C 4.229111 4.297348 2.782442 1.550989 0.000000 16 C 4.688427 5.176340 2.752658 2.590479 1.544711 17 H 5.775065 6.182063 3.781021 3.521396 2.169771 18 H 4.543350 5.369931 2.987990 2.840040 2.207009 19 H 4.565899 5.047842 2.237215 2.919810 2.204087 20 C 5.022274 4.598360 3.351754 2.505337 1.536823 21 C 4.728436 4.161124 2.816175 2.926180 2.552231 22 H 5.610557 4.788205 3.833219 3.887997 3.478944 23 H 5.014050 4.752091 2.703321 3.418749 2.885807 24 H 6.036239 5.687692 4.162689 3.475002 2.182226 25 H 5.258929 4.546747 4.041556 2.767214 2.159558 26 C 4.980929 5.104333 4.113156 2.361719 1.543000 27 C 4.368913 4.902424 4.143179 2.441710 2.448591 28 C 2.816763 3.551865 2.974457 1.543722 2.442283 29 H 2.761531 3.946756 2.759757 2.191227 2.914628 30 H 2.551497 3.269749 3.593029 2.203212 3.390412 31 H 4.945830 5.735553 4.535764 3.228823 2.990459 32 H 4.850410 5.269585 5.049714 3.174192 3.354161 33 H 5.259130 5.051324 4.658651 2.670125 2.154378 34 O 6.270125 6.473440 5.090711 3.661272 2.451116 35 H 6.825009 7.031869 5.903914 4.301024 3.281875 36 H 3.145670 2.675532 3.036737 1.104187 2.135624 37 H 3.696960 2.468901 3.046599 2.679856 3.329248 38 H 5.994449 5.015537 4.454781 5.163951 5.173119 39 O 7.545490 6.608000 6.300119 7.462267 7.663212 40 H 7.790376 6.797967 6.367741 7.354949 7.390482 41 H 6.820044 6.141842 6.196094 7.686740 8.298175 42 H 4.806140 4.480470 4.852050 6.382561 7.331950 43 H 2.402243 3.058405 2.566298 4.214728 5.264600 44 H 2.556667 2.448285 3.704428 4.728443 6.020817 16 17 18 19 20 16 C 0.000000 17 H 1.093708 0.000000 18 H 1.094567 1.761060 0.000000 19 H 1.093607 1.770353 1.763172 0.000000 20 C 2.529178 2.793155 3.498565 2.770896 0.000000 21 C 3.124999 3.583568 4.085497 2.787907 1.543439 22 H 4.105944 4.396728 5.116393 3.770972 2.150320 23 H 2.875823 3.260562 3.832987 2.223864 2.183385 24 H 2.722522 2.540166 3.760319 3.005877 1.097323 25 H 3.470779 3.729388 4.331909 3.816860 1.100478 26 C 2.518178 2.777254 2.749722 3.489544 2.602822 27 C 3.062314 3.592839 2.729565 3.976938 3.843994 28 C 3.042810 3.943521 2.714509 3.597083 3.802981 29 H 2.954944 3.907420 2.333457 3.351784 4.336813 30 H 4.123865 5.031683 3.781721 4.608807 4.601184 31 H 3.068364 3.448560 2.436924 4.023001 4.458232 32 H 4.135942 4.600637 3.813953 5.054187 4.591323 33 H 3.453389 3.694610 3.803192 4.318197 2.702614 34 O 2.801139 2.492902 3.029550 3.852607 3.215064 35 H 3.711354 3.414427 3.786719 4.783467 4.042008 36 H 3.499321 4.293277 3.837360 3.878114 2.641262 37 H 4.396819 5.137400 5.069311 4.226930 2.790541 38 H 5.625066 6.059872 6.528792 4.994192 4.080002 39 O 7.921263 8.396906 8.723488 7.104274 6.698740 40 H 7.687282 8.061459 8.570075 6.926039 6.283988 41 H 8.468331 9.183176 9.016305 7.590563 7.749239 42 H 7.505117 8.416324 7.799501 6.725073 7.224687 43 H 5.265211 6.291257 5.283529 4.635705 5.700701 44 H 6.413723 7.458992 6.506950 5.922398 6.298481 21 22 23 24 25 21 C 0.000000 22 H 1.095887 0.000000 23 H 1.097404 1.751714 0.000000 24 H 2.176197 2.492484 2.479004 0.000000 25 H 2.165380 2.430213 3.074854 1.761288 0.000000 26 C 3.943420 4.723406 4.372098 2.965428 2.737330 27 C 4.908097 5.824246 5.262160 4.379246 4.004414 28 C 4.406296 5.401809 4.743501 4.609731 4.047397 29 H 4.751327 5.817967 4.851940 5.064884 4.796748 30 H 5.114216 6.048138 5.560558 5.492206 4.656762 31 H 5.507505 6.467871 5.672505 4.822326 4.796722 32 H 5.716988 6.557920 6.193182 5.137340 4.521033 33 H 4.086694 4.691134 4.746163 3.135935 2.376679 34 O 4.652868 5.333190 4.894270 3.071577 3.477447 35 H 5.522868 6.163922 5.832895 3.913175 4.121687 36 H 3.159011 3.906867 3.929141 3.668175 2.438849 37 H 2.138094 2.454108 3.050855 3.792811 2.638192 38 H 2.651932 2.040978 2.853947 4.496076 4.310517 39 O 5.205511 4.682268 5.144508 7.086745 6.951811 40 H 4.857699 4.177390 4.832942 6.564084 6.504517 41 H 6.246303 6.125214 6.139164 8.376517 8.062729 42 H 5.920306 6.204572 5.878180 8.053285 7.561673 43 H 4.804656 5.558933 4.700996 6.580384 6.198241 44 H 5.403199 5.979234 5.607035 7.296955 6.515316 26 27 28 29 30 26 C 0.000000 27 C 1.557075 0.000000 28 C 2.488691 1.559075 0.000000 29 H 3.188007 2.202531 1.096453 0.000000 30 H 3.299248 2.219563 1.094612 1.758277 0.000000 31 H 2.172083 1.095276 2.209865 2.353235 2.927370 32 H 2.207420 1.096032 2.217376 2.974925 2.389277 33 H 1.102997 2.184687 2.996123 3.909953 3.538988 34 O 1.423438 2.506582 3.705837 4.176396 4.576601 35 H 1.950592 2.697356 4.124405 4.658933 4.854939 36 H 2.556840 2.782249 2.133961 3.046020 2.386911 37 H 4.400941 4.978911 4.128225 4.699836 4.385233 38 H 6.538204 7.419695 6.664823 6.943095 7.157266 39 O 9.091175 9.825834 8.867182 8.991331 9.250969 40 H 8.779266 9.648059 8.821164 9.011781 9.269176 41 H 9.739302 10.091503 8.836270 8.783310 9.028357 42 H 8.663196 8.657961 7.226577 7.065814 7.251923 43 H 6.465395 6.168000 4.688816 4.317387 4.788235 44 H 7.088793 6.779745 5.261788 5.178759 5.049053 31 32 33 34 35 31 H 0.000000 32 H 1.762725 0.000000 33 H 3.024725 2.381309 0.000000 34 O 2.559051 3.056217 2.069470 0.000000 35 H 2.694254 2.914233 2.301165 0.969304 0.000000 36 H 3.775711 3.186775 2.380052 3.941756 4.445777 37 H 5.849799 5.511949 4.205648 5.550353 6.238086 38 H 8.074196 8.157837 6.518090 7.272602 8.121302 39 O 10.442044 10.579101 9.111555 9.853035 10.725327 40 H 10.270016 10.397963 8.760031 9.453289 10.317098 41 H 10.671955 10.820604 9.860107 10.699511 11.559013 42 H 9.205567 9.325621 8.864357 9.774605 10.568972 43 H 6.569888 6.888257 6.879905 7.567506 8.312885 44 H 7.386404 7.295202 7.254721 8.353035 9.017945 36 37 38 39 40 36 H 0.000000 37 H 2.341344 0.000000 38 H 5.192195 3.060417 0.000000 39 O 7.537361 5.289340 2.656202 0.000000 40 H 7.390868 5.156185 2.253652 0.969771 0.000000 41 H 7.861894 5.828935 4.279224 2.581705 3.527592 42 H 6.642440 5.122302 4.933008 4.503607 5.267348 43 H 4.783737 4.239777 5.258267 6.126368 6.569372 44 H 4.920898 4.142007 5.461214 6.126816 6.640847 41 42 43 44 41 H 0.000000 42 H 2.487131 0.000000 43 H 4.976316 2.897363 0.000000 44 H 4.756642 2.494757 1.752173 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 1.580280 2.445860 0.201479 2 6 0 2.469104 1.218743 0.102364 3 6 0 3.845547 1.359769 0.332011 4 6 0 4.722552 0.284277 0.279386 5 6 0 4.212699 -0.981626 -0.017926 6 6 0 2.847112 -1.143349 -0.252032 7 6 0 1.956286 -0.059905 -0.192233 8 6 0 0.469296 -0.260830 -0.503910 9 6 0 -0.397893 0.907322 0.040049 10 6 0 0.196824 2.242280 -0.422960 11 1 0 -0.459237 3.076709 -0.147199 12 1 0 0.271167 2.246755 -1.520448 13 1 0 -0.352602 0.891992 1.140127 14 6 0 -1.847604 0.682089 -0.397469 15 6 0 -2.437993 -0.650401 0.133076 16 6 0 -2.517990 -0.721427 1.674078 17 1 0 -3.038169 -1.636843 1.970092 18 1 0 -3.074070 0.118945 2.101426 19 1 0 -1.528213 -0.728214 2.139129 20 6 0 -1.588669 -1.809794 -0.411242 21 6 0 -0.093039 -1.636918 -0.071518 22 1 0 0.460665 -2.441912 -0.567869 23 1 0 0.073114 -1.774152 1.004519 24 1 0 -1.949555 -2.771384 -0.024947 25 1 0 -1.701866 -1.849562 -1.505161 26 6 0 -3.864040 -0.546428 -0.446946 27 6 0 -4.268695 0.938661 -0.211897 28 6 0 -2.933236 1.731864 -0.077385 29 1 0 -2.813216 2.125351 0.938967 30 1 0 -2.889096 2.590390 -0.754998 31 1 0 -4.866089 0.999175 0.704121 32 1 0 -4.892602 1.317859 -1.029354 33 1 0 -3.803087 -0.739249 -1.531246 34 8 0 -4.738393 -1.496424 0.152379 35 1 0 -5.607481 -1.402366 -0.266416 36 1 0 -1.826480 0.586089 -1.497272 37 1 0 0.369611 -0.218792 -1.603288 38 1 0 2.477361 -2.137943 -0.489557 39 8 0 5.097839 -2.026950 -0.069814 40 1 0 4.609246 -2.837925 -0.279700 41 1 0 5.786438 0.404774 0.457205 42 1 0 4.238799 2.349091 0.558504 43 1 0 1.451800 2.712742 1.262141 44 1 0 2.084739 3.304336 -0.260854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051743 0.1861221 0.1591429 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 1618.6509277209 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179460/Gau-8193.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) = -850.816098301 A.U. after 1 cycles NFock= 1 Conv=0.73D-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 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 45 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 1.87D+02 6.22D+00. AX will form 24 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 135 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.89D+01 1.35D+00. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 132 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 2.39D-01 6.46D-02. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 132 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 8.54D-04 2.36D-03. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 132 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 9.87D-07 7.02D-05. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 71 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 6.58D-10 2.24D-06. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 5 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 4.16D-13 3.88D-08. 2 vectors produced by pass 7 Test12= 2.03D-14 1.00D-09 XBig12= 4.52D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 744 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 -- -19.17109 -19.14092 -10.23905 -10.22723 -10.18961 Alpha occ. eigenvalues -- -10.18902 -10.18451 -10.18175 -10.18069 -10.17991 Alpha occ. eigenvalues -- -10.17941 -10.17939 -10.17918 -10.17893 -10.17813 Alpha occ. eigenvalues -- -10.17788 -10.17696 -10.17511 -10.17453 -10.16328 Alpha occ. eigenvalues -- -1.05043 -1.01377 -0.86326 -0.84387 -0.80239 Alpha occ. eigenvalues -- -0.78336 -0.75314 -0.73856 -0.71856 -0.70039 Alpha occ. eigenvalues -- -0.67867 -0.66714 -0.62695 -0.61384 -0.60154 Alpha occ. eigenvalues -- -0.57538 -0.56322 -0.54940 -0.52802 -0.52387 Alpha occ. eigenvalues -- -0.50266 -0.48657 -0.47590 -0.45717 -0.45108 Alpha occ. eigenvalues -- -0.44231 -0.42900 -0.41914 -0.41557 -0.41458 Alpha occ. eigenvalues -- -0.41361 -0.40885 -0.39616 -0.39204 -0.38114 Alpha occ. eigenvalues -- -0.37585 -0.36950 -0.36332 -0.35893 -0.35579 Alpha occ. eigenvalues -- -0.34647 -0.34131 -0.33137 -0.32834 -0.32412 Alpha occ. eigenvalues -- -0.31711 -0.30600 -0.30555 -0.30176 -0.28531 Alpha occ. eigenvalues -- -0.27435 -0.25869 -0.23639 -0.20556 Alpha virt. eigenvalues -- 0.00490 0.02077 0.06956 0.07220 0.08382 Alpha virt. eigenvalues -- 0.09264 0.10216 0.10676 0.11494 0.12085 Alpha virt. eigenvalues -- 0.13485 0.13984 0.14446 0.14961 0.16138 Alpha virt. eigenvalues -- 0.16386 0.16898 0.17676 0.18039 0.18138 Alpha virt. eigenvalues -- 0.18623 0.19162 0.20294 0.21020 0.21164 Alpha virt. eigenvalues -- 0.21422 0.21840 0.22754 0.23082 0.23719 Alpha virt. eigenvalues -- 0.24551 0.24594 0.25640 0.25816 0.26933 Alpha virt. eigenvalues -- 0.27410 0.28048 0.28661 0.29119 0.30973 Alpha virt. eigenvalues -- 0.31588 0.32108 0.33666 0.34863 0.35262 Alpha virt. eigenvalues -- 0.38590 0.40225 0.42016 0.48397 0.50400 Alpha virt. eigenvalues -- 0.51509 0.51753 0.52194 0.52868 0.53427 Alpha virt. eigenvalues -- 0.54611 0.55390 0.55679 0.56860 0.57365 Alpha virt. eigenvalues -- 0.58732 0.59852 0.60269 0.61145 0.61950 Alpha virt. eigenvalues -- 0.62573 0.62921 0.63401 0.64666 0.64995 Alpha virt. eigenvalues -- 0.65802 0.66497 0.66982 0.67447 0.68046 Alpha virt. eigenvalues -- 0.70055 0.70409 0.72349 0.73444 0.73766 Alpha virt. eigenvalues -- 0.74442 0.75911 0.76552 0.77158 0.78086 Alpha virt. eigenvalues -- 0.79153 0.80231 0.81603 0.82495 0.83620 Alpha virt. eigenvalues -- 0.83879 0.84346 0.84943 0.86216 0.86569 Alpha virt. eigenvalues -- 0.86979 0.87332 0.87707 0.88347 0.89372 Alpha virt. eigenvalues -- 0.89572 0.90238 0.90992 0.92132 0.92439 Alpha virt. eigenvalues -- 0.92787 0.93860 0.94323 0.95109 0.95493 Alpha virt. eigenvalues -- 0.95906 0.96576 0.97210 0.97259 0.97793 Alpha virt. eigenvalues -- 0.98871 0.99819 1.00820 1.01039 1.02745 Alpha virt. eigenvalues -- 1.03722 1.04477 1.05674 1.07020 1.07922 Alpha virt. eigenvalues -- 1.10174 1.12227 1.15744 1.17426 1.18197 Alpha virt. eigenvalues -- 1.20038 1.20602 1.21791 1.24319 1.25363 Alpha virt. eigenvalues -- 1.26285 1.27534 1.28823 1.33547 1.34189 Alpha virt. eigenvalues -- 1.36953 1.37607 1.38502 1.40035 1.43175 Alpha virt. eigenvalues -- 1.43475 1.47258 1.48479 1.49482 1.52190 Alpha virt. eigenvalues -- 1.54591 1.56154 1.60314 1.60947 1.63265 Alpha virt. eigenvalues -- 1.64036 1.66785 1.68410 1.69407 1.72334 Alpha virt. eigenvalues -- 1.73648 1.73992 1.75462 1.76202 1.77391 Alpha virt. eigenvalues -- 1.78083 1.79292 1.79607 1.79992 1.81802 Alpha virt. eigenvalues -- 1.83495 1.84797 1.84867 1.87984 1.88139 Alpha virt. eigenvalues -- 1.89242 1.89446 1.90370 1.91413 1.92582 Alpha virt. eigenvalues -- 1.94233 1.95244 1.96529 1.96812 1.97823 Alpha virt. eigenvalues -- 1.99120 1.99485 2.00021 2.02072 2.02906 Alpha virt. eigenvalues -- 2.03268 2.03843 2.06119 2.06735 2.08453 Alpha virt. eigenvalues -- 2.10355 2.11269 2.11731 2.13845 2.15213 Alpha virt. eigenvalues -- 2.17084 2.17833 2.18992 2.20757 2.21030 Alpha virt. eigenvalues -- 2.23161 2.25287 2.27039 2.27919 2.29429 Alpha virt. eigenvalues -- 2.30473 2.30871 2.31939 2.33463 2.34713 Alpha virt. eigenvalues -- 2.36922 2.37167 2.41401 2.41688 2.43478 Alpha virt. eigenvalues -- 2.43848 2.45395 2.45790 2.46032 2.50377 Alpha virt. eigenvalues -- 2.52015 2.52290 2.55471 2.56168 2.58161 Alpha virt. eigenvalues -- 2.59203 2.60142 2.63851 2.65193 2.66838 Alpha virt. eigenvalues -- 2.68062 2.69863 2.72058 2.73482 2.74560 Alpha virt. eigenvalues -- 2.76526 2.79905 2.82733 2.85220 2.86572 Alpha virt. eigenvalues -- 2.88781 2.90843 2.93381 2.96201 2.97376 Alpha virt. eigenvalues -- 3.01524 3.03977 3.18364 3.43201 3.88801 Alpha virt. eigenvalues -- 3.95305 4.11003 4.13597 4.15930 4.19837 Alpha virt. eigenvalues -- 4.24441 4.26220 4.28363 4.31771 4.35430 Alpha virt. eigenvalues -- 4.38542 4.45591 4.46604 4.56154 4.62286 Alpha virt. eigenvalues -- 4.67143 4.72167 4.81287 4.82305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177923 0.343964 -0.073735 0.006931 -0.000030 0.011207 2 C 0.343964 4.779062 0.495186 -0.025446 -0.036642 -0.050646 3 C -0.073735 0.495186 5.020932 0.509072 -0.008326 -0.062098 4 C 0.006931 -0.025446 0.509072 4.974573 0.538538 -0.069011 5 C -0.000030 -0.036642 -0.008326 0.538538 4.503016 0.473582 6 C 0.011207 -0.050646 -0.062098 -0.069011 0.473582 5.317254 7 C -0.048057 0.567743 -0.006943 -0.037876 0.003850 0.432557 8 C -0.030443 -0.043748 0.009755 0.000037 0.005022 -0.061706 9 C -0.034329 -0.013188 0.000126 0.000011 -0.000095 0.004315 10 C 0.344674 -0.026950 0.003735 -0.000201 0.000015 -0.000356 11 H -0.029075 0.003337 -0.000128 0.000002 0.000000 0.000016 12 H -0.036880 -0.002055 -0.000012 0.000001 -0.000004 -0.000147 13 H -0.000422 -0.002923 -0.000268 -0.000002 -0.000004 0.000268 14 C 0.003491 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 -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000006 0.000004 0.000000 0.000000 0.000000 0.000000 20 C -0.000010 -0.000073 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-0.000001 0.000000 0.000000 0.000000 0.000000 16 C 0.000083 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000016 -0.000001 0.000000 0.000000 0.000000 0.000000 20 C -0.001575 -0.000221 0.000000 0.000000 0.000000 0.000000 21 C -0.049063 0.003910 0.000000 -0.000007 0.000000 0.000001 22 H -0.005677 0.005185 -0.000002 -0.000028 0.000000 0.000000 23 H 0.006530 0.000304 0.000001 0.000001 0.000000 0.000000 24 H -0.000059 0.000014 0.000000 0.000000 0.000000 0.000000 25 H 0.004813 0.000002 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 0.641605 0.000706 0.000000 0.000000 0.000000 0.000003 38 H 0.000706 0.631096 -0.005284 0.008433 -0.000205 0.000020 39 O 0.000000 -0.005284 8.234261 0.241921 -0.001047 -0.000065 40 H 0.000000 0.008433 0.241921 0.375374 -0.000338 0.000006 41 H 0.000000 -0.000205 -0.001047 -0.000338 0.593464 -0.006029 42 H 0.000003 0.000020 -0.000065 0.000006 -0.006029 0.614843 43 H -0.000046 0.000002 0.000000 0.000000 0.000001 0.001243 44 H 0.000093 0.000003 0.000000 0.000000 -0.000007 0.004620 43 44 1 C 0.356779 0.361429 2 C -0.031086 -0.033869 3 C -0.002945 -0.003947 4 C -0.000158 0.000132 5 C 0.000053 0.000018 6 C -0.000285 -0.000165 7 C -0.002152 0.002029 8 C 0.001068 -0.000008 9 C -0.007076 0.004837 10 C -0.034397 -0.030415 11 H -0.005371 -0.001299 12 H 0.005848 -0.005313 13 H 0.004482 0.000122 14 C -0.000026 -0.000110 15 C 0.000003 0.000001 16 C -0.000003 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 H -0.000004 0.000000 20 C 0.000000 0.000000 21 C 0.000041 0.000002 22 H 0.000000 0.000000 23 H -0.000009 0.000001 24 H 0.000000 0.000000 25 H 0.000000 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 0.001243 0.004620 43 H 0.606425 -0.038903 44 H -0.038903 0.599104 Mulliken charges: 1 1 C -0.345396 2 C 0.112530 3 C -0.197998 4 C -0.157895 5 C 0.357290 6 C -0.268259 7 C 0.117148 8 C -0.166488 9 C -0.101474 10 C -0.273910 11 H 0.134197 12 H 0.130526 13 H 0.122496 14 C -0.089977 15 C 0.068368 16 C -0.472802 17 H 0.168058 18 H 0.141289 19 H 0.143694 20 C -0.273592 21 C -0.283884 22 H 0.132589 23 H 0.142060 24 H 0.140922 25 H 0.119874 26 C 0.150914 27 C -0.314135 28 C -0.286522 29 H 0.138106 30 H 0.135202 31 H 0.146680 32 H 0.130030 33 H 0.104798 34 O -0.639280 35 H 0.390122 36 H 0.108038 37 H 0.132513 38 H 0.107178 39 O -0.649909 40 H 0.404919 41 H 0.133946 42 H 0.119884 43 H 0.146512 44 H 0.141638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057246 2 C 0.112530 3 C -0.078114 4 C -0.023950 5 C 0.357290 6 C -0.161081 7 C 0.117148 8 C -0.033974 9 C 0.021022 10 C -0.009187 14 C 0.018061 15 C 0.068368 16 C -0.019761 20 C -0.012796 21 C -0.009235 26 C 0.255712 27 C -0.037426 28 C -0.013214 34 O -0.249157 39 O -0.244990 APT charges: 1 1 C 0.169413 2 C -0.128866 3 C 0.085563 4 C -0.146950 5 C 0.591674 6 C -0.194106 7 C 0.103965 8 C 0.117818 9 C 0.062613 10 C 0.100236 11 H -0.049701 12 H -0.041652 13 H -0.046613 14 C 0.086243 15 C 0.016145 16 C 0.021185 17 H 0.004936 18 H -0.014588 19 H -0.016061 20 C 0.117104 21 C 0.082069 22 H -0.053113 23 H -0.031332 24 H -0.054080 25 H -0.053080 26 C 0.511827 27 C 0.020514 28 C 0.079499 29 H -0.036803 30 H -0.045844 31 H -0.035210 32 H -0.057612 33 H -0.101211 34 O -0.604552 35 H 0.227974 36 H -0.064958 37 H -0.081559 38 H 0.019574 39 O -0.741474 40 H 0.281711 41 H 0.030758 42 H 0.006487 43 H -0.070573 44 H -0.067370 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031470 2 C -0.128866 3 C 0.092051 4 C -0.116192 5 C 0.591674 6 C -0.174532 7 C 0.103965 8 C 0.036259 9 C 0.016000 10 C 0.008883 14 C 0.021284 15 C 0.016145 16 C -0.004528 20 C 0.009945 21 C -0.002375 26 C 0.410615 27 C -0.072309 28 C -0.003148 34 O -0.376578 39 O -0.459763 Electronic spatial extent (au): = 6711.7063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1785 Y= 0.2472 Z= -1.2587 Tot= 2.5281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.4935 YY= -114.1144 ZZ= -121.4373 XY= -3.4282 XZ= 4.6908 YZ= 3.4116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1451 YY= 5.2340 ZZ= -2.0889 XY= -3.4282 XZ= 4.6908 YZ= 3.4116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -137.1423 YYY= -32.0251 ZZZ= -1.8455 XYY= 34.2504 XXY= 11.3193 XXZ= -26.7514 XZZ= -11.8632 YZZ= -4.6265 YYZ= -4.4651 XYZ= 1.4678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6606.9302 YYYY= -1529.5872 ZZZZ= -407.0023 XXXY= 155.7473 XXXZ= 158.7690 YYYX= -113.7789 YYYZ= 16.1273 ZZZX= -2.3697 ZZZY= 1.6600 XXYY= -1345.6622 XXZZ= -1224.0366 YYZZ= -335.7847 XXYZ= 72.3539 YYXZ= -9.3297 ZZXY= -9.0138 N-N= 1.618650927721D+03 E-N=-5.212954305744D+03 KE= 8.427418718072D+02 Exact polarizability: 240.421 -4.602 189.764 7.159 5.771 124.524 Approx polarizability: 306.848 -8.389 298.837 12.849 13.760 209.161 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -14.7647 -4.7568 -0.0016 -0.0010 -0.0009 1.6291 Low frequencies --- 32.0015 64.8346 112.9898 Diagonal vibrational polarizability: 16.3116493 36.0543772 49.4516388 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 -- 31.9797 64.8309 112.9812 Red. masses -- 4.0748 4.0291 3.9168 Frc consts -- 0.0025 0.0100 0.0295 IR Inten -- 0.1448 0.4304 0.2940 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 -0.02 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 -0.11 0.10 0.03 0.10 0.09 0.00 -0.01 0.08 0.04 17 1 -0.15 0.13 0.06 0.08 0.12 0.07 -0.07 0.11 0.06 18 1 -0.12 0.14 -0.05 0.16 0.13 -0.01 0.04 0.12 0.02 19 1 -0.14 0.10 0.09 0.12 0.06 -0.05 -0.02 0.03 0.06 20 6 0.01 -0.03 0.16 0.00 -0.01 0.00 0.03 0.02 0.10 21 6 0.00 0.00 0.20 0.01 0.00 -0.07 0.02 0.06 0.09 22 1 0.02 -0.04 0.29 0.00 0.00 -0.08 0.03 0.03 0.15 23 1 -0.04 0.10 0.22 0.06 0.01 -0.08 0.03 0.14 0.10 24 1 0.00 0.00 0.21 0.02 0.00 0.05 0.04 0.04 0.15 25 1 0.06 -0.11 0.15 -0.05 -0.05 0.01 0.03 -0.04 0.11 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 0.10 -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 0.04 -0.21 0.04 0.05 0.02 0.11 -0.18 0.26 32 1 0.06 -0.05 -0.23 -0.04 -0.07 0.00 -0.19 -0.04 0.29 33 1 0.08 -0.08 -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 -- 122.5672 129.2665 155.7637 Red. masses -- 4.0320 2.1910 3.5251 Frc consts -- 0.0357 0.0216 0.0504 IR Inten -- 0.8021 0.7115 0.5053 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 0.10 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 0.08 0.06 -0.01 0.04 0.05 -0.02 0.06 -0.02 -0.07 17 1 0.05 0.09 0.02 -0.15 0.17 0.02 0.29 -0.16 -0.07 18 1 0.12 0.09 -0.02 0.25 0.19 -0.01 -0.15 -0.17 -0.05 19 1 0.09 0.03 -0.04 0.06 -0.15 -0.06 0.06 0.22 -0.08 20 6 0.03 0.03 -0.02 -0.04 -0.01 -0.02 0.00 0.05 -0.11 21 6 0.03 0.06 -0.06 -0.03 -0.04 -0.02 -0.04 0.00 0.04 22 1 0.03 0.10 -0.12 -0.04 -0.03 -0.05 0.01 0.02 0.07 23 1 0.06 0.01 -0.07 -0.02 -0.08 -0.03 -0.14 -0.03 0.05 24 1 0.05 0.03 -0.01 -0.05 0.00 0.00 -0.06 0.03 -0.23 25 1 0.01 0.03 -0.02 -0.05 -0.02 -0.02 0.10 0.16 -0.13 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 -0.03 -0.06 -0.06 0.23 -0.05 0.34 -0.06 -0.03 -0.01 32 1 -0.07 -0.16 -0.08 -0.23 0.04 0.36 -0.03 -0.03 -0.01 33 1 0.01 -0.13 0.02 -0.04 0.16 0.00 -0.07 -0.03 -0.01 34 8 0.11 -0.10 0.09 -0.01 -0.02 -0.06 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 -- 186.4604 221.3533 224.6851 Red. masses -- 2.0775 3.8756 2.0373 Frc consts -- 0.0426 0.1119 0.0606 IR Inten -- 0.5150 1.8483 9.8476 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 -0.03 -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 -0.04 -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 0.05 0.04 16 6 -0.01 0.03 -0.02 0.10 -0.08 0.02 0.04 0.11 0.05 17 1 0.25 -0.12 -0.02 -0.02 -0.01 0.01 -0.16 0.24 0.10 18 1 -0.26 -0.13 -0.05 0.25 0.00 0.07 0.25 0.25 0.04 19 1 -0.02 0.32 0.00 0.12 -0.24 -0.01 0.06 -0.10 0.01 20 6 0.01 0.01 0.01 0.07 -0.08 0.05 -0.05 0.01 0.04 21 6 -0.01 0.01 0.08 0.06 -0.03 0.02 -0.02 -0.04 -0.11 22 1 0.01 -0.04 0.19 0.07 0.00 -0.01 -0.08 -0.01 -0.24 23 1 -0.08 0.12 0.10 0.10 -0.03 0.01 0.09 -0.15 -0.14 24 1 -0.02 0.02 -0.01 0.09 -0.07 0.10 -0.06 0.04 0.10 25 1 0.06 0.01 0.00 0.05 -0.14 0.05 -0.15 -0.03 0.05 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 0.15 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 -0.05 -0.01 0.01 0.10 0.04 -0.04 -0.15 0.05 -0.18 32 1 0.03 0.04 0.02 0.18 0.05 -0.04 0.15 0.01 -0.19 33 1 -0.02 0.03 -0.01 0.12 0.02 -0.01 0.11 -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 0.30 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 -0.02 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 -0.08 0.09 0.15 0.00 -0.02 0.05 10 11 12 A A A Frequencies -- 247.4559 258.8206 266.8643 Red. masses -- 1.9533 1.8184 1.3072 Frc consts -- 0.0705 0.0718 0.0548 IR Inten -- 0.1556 17.6916 63.4659 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 0.00 -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 -0.01 6 6 -0.03 -0.03 0.00 0.00 0.00 0.08 0.00 0.02 -0.01 7 6 -0.04 -0.04 -0.01 0.01 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 0.00 9 6 0.00 -0.04 0.04 0.01 0.01 -0.03 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 0.25 0.02 0.02 -0.02 0.01 0.00 -0.09 12 1 -0.20 0.10 0.09 0.04 0.03 -0.02 0.06 -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 -0.01 -0.02 0.01 0.01 -0.02 0.02 15 6 0.03 0.02 -0.02 -0.02 -0.01 0.07 -0.01 -0.01 0.04 16 6 0.07 0.06 -0.01 -0.01 0.05 0.07 -0.02 -0.07 0.04 17 1 0.47 -0.15 0.05 0.33 -0.13 0.13 0.13 -0.17 0.00 18 1 -0.31 -0.17 -0.06 -0.33 -0.14 0.01 -0.17 -0.18 0.06 19 1 0.07 0.52 -0.01 -0.01 0.44 0.07 -0.02 0.08 0.06 20 6 -0.01 -0.01 -0.01 -0.02 -0.02 0.06 -0.01 0.01 0.00 21 6 -0.02 -0.04 0.02 0.03 0.01 -0.13 0.00 0.00 -0.03 22 1 -0.01 -0.05 0.04 -0.03 0.05 -0.26 -0.01 0.01 -0.07 23 1 -0.04 -0.03 0.03 0.16 -0.07 -0.15 0.02 -0.03 -0.04 24 1 -0.06 0.00 -0.02 0.06 -0.01 0.16 0.01 0.00 -0.01 25 1 0.01 0.00 -0.01 -0.15 -0.09 0.08 -0.04 0.03 0.01 26 6 0.05 0.04 -0.01 -0.01 -0.02 0.01 -0.01 0.01 0.03 27 6 0.06 0.04 0.01 -0.02 -0.03 0.00 0.01 0.02 0.01 28 6 0.07 0.02 -0.04 -0.02 -0.02 -0.01 0.01 0.02 -0.07 29 1 0.09 0.06 -0.06 -0.03 -0.01 -0.01 0.01 0.11 -0.10 30 1 0.07 -0.01 -0.08 -0.03 -0.03 -0.02 0.03 -0.05 -0.15 31 1 0.09 0.04 0.03 -0.02 -0.01 0.00 0.04 0.03 0.03 32 1 0.02 0.04 0.04 -0.02 -0.05 -0.01 -0.04 0.00 0.04 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 -0.08 -0.02 -0.08 -0.05 0.03 0.02 35 1 0.09 -0.06 -0.02 -0.17 0.38 0.21 0.20 -0.56 -0.63 36 1 0.08 0.00 -0.01 -0.04 -0.06 0.01 0.02 -0.07 0.03 37 1 -0.05 -0.04 0.01 0.07 0.09 -0.06 0.01 0.03 0.00 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 -0.01 0.00 -0.02 -0.03 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 0.08 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 -- 288.7529 302.4606 317.8233 Red. masses -- 2.5476 2.9869 3.2885 Frc consts -- 0.1252 0.1610 0.1957 IR Inten -- 9.8887 7.5382 0.6397 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 0.00 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 0.22 0.06 -0.08 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 -0.08 0.01 -0.02 -0.01 -0.03 -0.01 -0.05 16 6 -0.10 0.08 -0.08 0.28 0.06 0.00 -0.02 0.17 -0.05 17 1 -0.14 0.12 -0.06 0.34 0.07 0.17 0.06 0.18 0.10 18 1 -0.10 0.12 -0.17 0.38 0.09 0.07 -0.07 0.19 -0.17 19 1 -0.13 0.09 -0.02 0.37 0.07 -0.20 -0.01 0.32 -0.06 20 6 0.03 -0.06 0.04 0.03 -0.01 -0.01 -0.04 -0.04 -0.04 21 6 0.03 0.03 0.01 0.01 0.01 0.08 0.00 -0.11 -0.05 22 1 0.05 -0.01 0.10 0.05 0.00 0.15 -0.04 -0.05 -0.19 23 1 0.04 0.15 0.02 -0.04 0.06 0.09 0.02 -0.27 -0.07 24 1 0.08 -0.03 0.19 0.02 -0.02 -0.04 -0.07 -0.03 -0.04 25 1 0.01 -0.23 0.05 0.10 0.01 -0.02 -0.05 -0.03 -0.04 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 -0.21 0.14 -0.06 -0.12 0.07 0.02 -0.08 0.06 30 1 0.03 0.05 0.22 -0.07 0.03 0.12 0.00 0.00 0.08 31 1 0.04 -0.04 0.08 -0.09 -0.05 -0.05 -0.02 -0.03 0.02 32 1 0.03 0.09 0.11 -0.01 -0.05 -0.06 0.00 0.03 0.04 33 1 -0.14 -0.01 -0.02 0.02 -0.03 0.02 -0.09 -0.01 -0.02 34 8 -0.03 0.02 0.06 -0.19 0.06 -0.07 -0.03 -0.01 0.01 35 1 0.09 -0.35 -0.27 -0.04 -0.06 -0.41 -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 0.14 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 -- 344.8869 359.2442 375.7588 Red. masses -- 2.9573 1.1689 2.2975 Frc consts -- 0.2073 0.0889 0.1911 IR Inten -- 2.6162 113.0192 1.6605 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 -0.01 -0.05 -0.01 0.00 0.00 -0.01 -0.06 0.09 0.08 17 1 -0.02 -0.06 -0.07 0.00 -0.01 -0.01 -0.13 0.16 0.15 18 1 -0.01 -0.07 0.02 0.00 -0.01 0.00 -0.05 0.17 -0.06 19 1 -0.01 -0.08 0.00 0.00 0.00 -0.01 -0.09 0.10 0.16 20 6 0.02 -0.03 0.05 0.00 -0.01 0.01 0.08 0.13 -0.13 21 6 0.01 0.07 -0.01 0.00 0.00 0.00 0.04 0.06 0.01 22 1 0.03 0.06 0.02 0.00 0.01 -0.01 0.05 -0.02 0.16 23 1 0.04 0.13 -0.01 0.01 0.00 -0.01 -0.09 0.17 0.05 24 1 0.08 0.00 0.18 0.01 0.00 0.03 0.05 0.00 -0.49 25 1 -0.03 -0.16 0.06 -0.01 -0.04 0.01 0.18 0.50 -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 0.03 -0.02 0.02 0.01 -0.01 0.00 0.02 -0.01 -0.01 32 1 0.01 0.00 0.03 0.00 0.00 0.01 0.04 -0.05 -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 -- 383.0843 408.9589 422.0716 Red. masses -- 3.1249 3.8685 3.8792 Frc consts -- 0.2702 0.3812 0.4072 IR Inten -- 8.5875 2.1477 1.3082 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 -0.07 0.10 -0.06 0.02 -0.05 -0.05 0.00 0.00 -0.02 17 1 -0.08 0.12 0.00 0.07 -0.10 -0.15 -0.01 -0.01 -0.06 18 1 -0.13 0.13 -0.22 -0.01 -0.12 0.05 -0.02 -0.01 -0.02 19 1 -0.11 0.18 0.03 0.03 -0.07 -0.07 -0.02 -0.01 0.01 20 6 0.11 -0.02 -0.02 0.13 0.03 0.10 0.04 0.01 0.01 21 6 0.10 0.01 -0.05 0.17 -0.01 -0.01 0.03 -0.07 0.03 22 1 0.11 0.13 -0.23 0.09 0.02 -0.14 0.02 -0.14 0.12 23 1 0.18 -0.16 -0.08 0.32 -0.07 -0.04 0.03 0.06 0.05 24 1 0.14 -0.03 -0.02 0.13 0.09 0.25 -0.03 0.03 -0.01 25 1 0.12 -0.03 -0.02 0.12 -0.14 0.11 0.09 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 -0.17 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 0.13 -0.24 0.11 -0.04 -0.09 0.03 0.02 -0.24 0.05 32 1 -0.07 -0.05 0.15 -0.15 0.01 0.05 -0.15 -0.11 0.08 33 1 -0.01 -0.10 -0.04 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 -- 457.7452 467.2293 480.5481 Red. masses -- 3.0083 3.4744 3.7565 Frc consts -- 0.3714 0.4469 0.5111 IR Inten -- 2.8906 4.4453 3.7819 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 0.04 0.02 -0.04 -0.01 0.02 0.00 -0.01 -0.01 0.02 17 1 0.08 0.02 0.05 -0.02 0.05 0.06 -0.02 -0.01 -0.01 18 1 0.08 0.03 -0.03 0.01 0.06 -0.07 -0.02 -0.01 0.02 19 1 0.08 0.05 -0.13 -0.01 0.05 0.00 -0.02 -0.02 0.04 20 6 0.01 0.00 0.00 -0.09 -0.07 -0.04 -0.06 -0.02 -0.01 21 6 0.01 0.10 0.01 -0.12 0.00 0.00 -0.03 -0.17 0.04 22 1 0.03 0.08 0.07 -0.03 0.05 0.00 -0.10 -0.19 0.00 23 1 0.00 0.17 0.02 -0.18 -0.04 0.00 -0.05 -0.22 0.03 24 1 0.10 -0.01 0.06 -0.10 -0.06 -0.01 -0.18 -0.01 -0.10 25 1 0.02 -0.08 0.00 -0.12 -0.07 -0.03 -0.02 0.07 -0.02 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 -0.05 0.23 -0.05 0.11 -0.19 0.05 0.01 -0.14 0.02 32 1 0.08 0.11 -0.07 -0.02 -0.04 0.08 -0.07 -0.06 0.04 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 0.06 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 0.28 0.09 25 26 27 A A A Frequencies -- 494.3649 510.7814 552.8458 Red. masses -- 2.4790 4.2512 3.3052 Frc consts -- 0.3570 0.6535 0.5952 IR Inten -- 1.1609 5.5055 1.0259 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 0.04 0.01 -0.03 0.00 -0.01 0.08 0.01 -0.02 -0.03 17 1 0.07 0.03 0.08 0.00 -0.03 0.02 0.05 -0.12 -0.27 18 1 0.09 0.05 -0.04 -0.02 -0.04 0.12 0.00 -0.16 0.22 19 1 0.08 0.06 -0.11 -0.01 -0.04 0.10 0.03 -0.15 -0.08 20 6 -0.08 -0.04 -0.02 -0.06 0.05 0.00 -0.08 0.22 0.11 21 6 -0.10 0.12 -0.02 -0.08 0.07 -0.02 -0.06 0.07 -0.01 22 1 -0.02 -0.02 0.29 -0.06 0.07 0.01 -0.22 0.03 -0.13 23 1 -0.24 0.41 0.04 -0.11 0.08 -0.01 0.06 -0.04 -0.04 24 1 0.00 0.00 0.15 -0.03 0.02 -0.04 -0.12 0.27 0.18 25 1 -0.16 -0.19 0.00 -0.10 0.11 0.00 -0.12 0.14 0.11 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 0.07 -0.20 0.04 0.12 -0.26 0.07 0.20 -0.19 0.07 32 1 -0.08 -0.01 0.08 -0.08 -0.06 0.11 -0.01 -0.04 0.11 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 0.10 -0.07 -0.07 0.02 -0.01 36 1 0.08 0.05 0.11 -0.11 -0.14 -0.12 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 0.01 -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 0.07 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 -- 572.2804 585.0229 606.5090 Red. masses -- 2.8938 4.0785 2.6254 Frc consts -- 0.5584 0.8224 0.5690 IR Inten -- 2.1926 3.4676 2.2630 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 -0.04 -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 0.01 0.00 -0.04 -0.01 0.00 -0.07 0.01 0.00 0.00 17 1 0.04 0.00 0.03 -0.06 0.00 -0.14 0.08 -0.02 0.08 18 1 0.07 0.02 -0.01 -0.07 -0.01 -0.14 0.09 0.00 0.12 19 1 0.06 0.01 -0.14 -0.07 -0.01 0.07 0.09 0.00 -0.18 20 6 -0.04 0.01 0.02 -0.02 -0.05 -0.02 -0.01 0.07 0.06 21 6 -0.02 0.00 0.00 -0.05 -0.05 0.00 0.02 -0.06 0.05 22 1 -0.07 -0.05 0.01 0.02 -0.04 0.07 -0.10 0.01 -0.21 23 1 -0.03 -0.02 0.00 -0.11 0.02 0.01 0.21 -0.26 0.00 24 1 -0.02 0.04 0.10 -0.09 0.02 0.10 -0.09 0.03 -0.14 25 1 -0.07 -0.08 0.03 -0.06 -0.16 -0.01 0.12 0.23 0.04 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 0.03 -0.09 0.02 0.07 0.04 -0.08 0.16 -0.14 0.08 32 1 -0.05 0.05 0.05 0.26 -0.13 -0.09 -0.09 0.16 0.14 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 -- 633.5942 683.3911 713.2749 Red. masses -- 2.9786 4.5675 3.3705 Frc consts -- 0.7045 1.2568 1.0103 IR Inten -- 2.4891 1.2638 0.1785 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 0.00 0.01 -0.05 -0.01 -0.01 0.11 0.00 0.00 -0.02 17 1 -0.10 -0.01 -0.25 0.02 0.01 0.24 0.00 0.00 -0.01 18 1 -0.11 -0.04 -0.10 0.03 0.03 0.08 0.00 0.00 -0.03 19 1 -0.11 -0.05 0.17 0.03 0.04 0.03 0.00 0.00 -0.03 20 6 -0.04 -0.02 -0.03 -0.02 -0.09 -0.05 -0.02 0.00 0.01 21 6 -0.03 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.03 0.02 22 1 0.00 -0.05 0.08 0.05 0.00 0.07 -0.05 -0.02 -0.03 23 1 -0.15 0.01 0.02 -0.15 0.01 0.00 0.03 -0.07 0.01 24 1 -0.06 0.04 0.11 0.07 -0.09 0.02 -0.06 -0.01 -0.05 25 1 -0.12 -0.12 -0.02 -0.09 -0.14 -0.04 0.02 0.04 0.00 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 0.03 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 -0.02 -0.02 31 1 -0.24 0.20 -0.07 0.14 -0.14 0.03 -0.01 0.02 -0.02 32 1 0.05 -0.20 -0.16 -0.02 0.06 0.08 0.05 -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 -- 726.7482 747.9437 789.9043 Red. masses -- 2.4319 3.3497 2.9744 Frc consts -- 0.7568 1.1041 1.0934 IR Inten -- 1.7715 5.8813 3.5279 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 0.00 0.00 0.19 0.00 0.00 -0.05 -0.01 -0.02 0.03 17 1 -0.02 -0.02 0.12 0.02 0.00 0.01 0.00 0.01 0.13 18 1 -0.03 -0.03 0.22 0.02 0.02 -0.06 0.02 0.03 -0.01 19 1 -0.02 -0.03 0.24 0.02 0.02 -0.10 0.01 0.03 -0.03 20 6 0.03 -0.09 -0.07 0.00 0.04 0.02 -0.03 0.00 -0.05 21 6 0.03 -0.04 -0.03 -0.01 0.04 -0.01 -0.02 0.08 0.00 22 1 0.17 -0.08 0.20 -0.04 0.02 -0.02 -0.02 0.14 -0.09 23 1 -0.16 0.14 0.02 -0.01 0.02 -0.02 -0.14 -0.14 -0.01 24 1 0.05 -0.06 0.02 0.06 0.03 0.06 0.14 0.01 0.14 25 1 -0.04 -0.16 -0.06 -0.04 0.00 0.02 -0.15 -0.18 -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 0.22 -0.11 0.13 -0.08 0.02 -0.06 -0.10 -0.03 -0.06 32 1 -0.28 0.13 0.18 0.13 -0.04 -0.07 0.09 -0.06 -0.06 33 1 -0.08 -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 -0.03 -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 -- 829.8630 835.5881 840.9458 Red. masses -- 1.4586 2.1097 1.8008 Frc consts -- 0.5918 0.8679 0.7503 IR Inten -- 14.3477 1.2710 9.0522 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 0.04 -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 -0.03 0.02 12 1 -0.05 -0.03 0.00 -0.09 0.10 -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 -0.02 -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 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.03 17 1 0.01 0.00 0.05 0.00 0.02 0.14 -0.04 0.02 -0.13 18 1 0.02 0.01 0.00 0.02 0.04 -0.05 -0.05 0.00 -0.10 19 1 0.01 0.01 -0.05 0.01 0.03 -0.05 -0.05 -0.01 0.13 20 6 0.00 0.00 0.01 0.00 -0.06 0.03 0.05 0.03 -0.01 21 6 -0.01 0.02 0.00 -0.06 0.12 0.05 -0.02 0.01 -0.02 22 1 -0.02 0.04 -0.04 -0.08 0.35 -0.35 0.02 0.01 0.02 23 1 0.05 0.00 -0.01 0.25 -0.19 -0.04 -0.09 0.04 -0.01 24 1 0.03 -0.03 -0.04 0.06 -0.18 -0.22 0.06 0.07 0.12 25 1 0.04 0.04 0.00 0.20 0.14 0.00 -0.03 -0.08 0.00 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 0.01 -0.01 -0.01 0.02 0.00 0.16 -0.03 0.09 32 1 0.03 -0.04 -0.02 -0.05 -0.09 -0.01 -0.22 0.10 0.12 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 -- 846.4201 858.1706 877.0354 Red. masses -- 1.6886 1.8821 1.9491 Frc consts -- 0.7128 0.8167 0.8833 IR Inten -- 5.8965 4.8809 8.4063 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 0.03 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 -0.03 -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 0.00 0.01 0.12 -0.03 0.00 0.00 -0.02 0.00 -0.01 17 1 0.00 -0.03 0.01 0.06 -0.02 0.10 0.04 0.00 0.09 18 1 -0.02 -0.04 0.18 0.06 0.00 0.12 0.05 0.01 0.05 19 1 -0.01 -0.04 0.15 0.07 0.00 -0.21 0.04 0.02 -0.14 20 6 0.03 0.02 -0.03 -0.05 -0.05 0.05 0.05 0.07 -0.02 21 6 0.00 0.00 -0.01 0.04 -0.05 0.02 0.02 0.00 -0.05 22 1 0.04 0.03 0.00 -0.02 -0.14 0.08 0.03 -0.12 0.14 23 1 -0.04 0.00 0.00 0.17 0.12 0.02 -0.14 0.14 -0.01 24 1 0.03 0.07 0.10 -0.15 -0.14 -0.26 0.17 0.10 0.18 25 1 0.02 -0.12 -0.02 0.12 0.23 0.02 -0.09 -0.12 0.00 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 -0.33 0.01 -0.16 -0.09 0.05 -0.06 0.00 0.05 -0.01 32 1 0.39 0.09 -0.17 0.17 -0.12 -0.09 0.06 -0.09 -0.03 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 -0.06 -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 -- 916.2589 938.1902 950.9426 Red. masses -- 1.9417 2.1568 1.4000 Frc consts -- 0.9604 1.1185 0.7459 IR Inten -- 0.4858 1.4400 0.1137 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 0.03 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 0.06 0.01 -0.01 -0.03 0.07 -0.03 0.00 0.00 0.02 17 1 -0.06 0.00 -0.25 0.08 -0.08 -0.29 -0.02 0.01 0.02 18 1 -0.10 -0.04 -0.11 0.00 -0.11 0.36 -0.01 0.01 -0.02 19 1 -0.08 -0.05 0.28 0.04 -0.12 -0.19 -0.01 0.01 0.05 20 6 -0.05 -0.05 0.06 -0.06 -0.11 -0.03 0.00 0.00 -0.02 21 6 -0.03 0.01 0.01 0.11 -0.01 -0.01 0.00 0.01 0.03 22 1 -0.04 0.03 -0.04 0.35 0.07 0.13 -0.02 0.07 -0.08 23 1 0.11 0.05 0.00 0.06 0.15 0.02 0.04 -0.09 0.00 24 1 -0.21 -0.11 -0.23 -0.18 -0.12 -0.16 -0.01 0.03 0.04 25 1 0.08 0.26 0.04 -0.07 0.07 -0.04 0.03 -0.08 -0.02 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 -0.11 -0.14 -0.01 0.16 -0.01 0.02 0.12 0.06 0.02 32 1 -0.04 0.25 0.05 0.00 -0.06 0.02 0.00 -0.02 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 -- 958.2713 974.7264 985.4935 Red. masses -- 2.1997 1.9191 2.9537 Frc consts -- 1.1901 1.0743 1.6901 IR Inten -- 0.7615 0.1230 11.0510 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 0.03 -0.03 0.04 -0.01 -0.05 -0.04 0.04 0.00 -0.02 17 1 -0.08 0.05 0.10 -0.01 0.04 0.21 -0.05 0.02 -0.11 18 1 -0.04 0.04 -0.19 0.06 0.08 -0.21 -0.06 -0.01 -0.12 19 1 -0.06 0.05 0.24 0.02 0.09 -0.10 -0.05 -0.01 0.18 20 6 0.01 0.02 0.00 0.04 0.05 0.07 -0.06 -0.01 0.03 21 6 -0.05 0.02 0.04 -0.03 -0.06 -0.07 0.03 -0.01 -0.01 22 1 -0.16 0.08 -0.17 -0.05 -0.23 0.18 0.00 -0.09 0.09 23 1 0.11 -0.13 -0.01 -0.13 0.19 -0.02 0.00 0.07 0.01 24 1 -0.02 0.06 0.05 0.05 0.01 -0.02 -0.12 -0.03 -0.08 25 1 0.15 -0.09 -0.01 -0.04 0.17 0.08 -0.09 0.13 0.03 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 0.27 0.18 0.05 -0.07 0.09 -0.01 0.23 0.08 0.02 32 1 0.06 0.04 0.05 0.12 0.13 -0.01 0.17 0.27 0.09 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 -- 999.7571 1014.0265 1022.5966 Red. masses -- 2.1448 2.2448 2.1021 Frc consts -- 1.2631 1.3600 1.2952 IR Inten -- 9.1285 22.6905 5.5485 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 -0.10 0.03 -0.09 0.21 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 -0.04 0.08 -0.02 -0.07 0.00 0.04 0.01 0.05 -0.03 17 1 0.12 -0.10 -0.28 0.08 -0.04 0.20 0.02 -0.04 -0.26 18 1 0.02 -0.12 0.44 0.09 0.02 0.21 -0.05 -0.08 0.15 19 1 0.07 -0.14 -0.26 0.08 0.02 -0.29 -0.01 -0.09 0.03 20 6 0.09 -0.05 0.02 -0.03 0.01 -0.06 0.10 -0.05 0.05 21 6 -0.08 0.04 -0.05 0.02 -0.01 0.06 -0.11 0.02 -0.04 22 1 0.00 0.08 -0.02 -0.03 0.04 -0.07 -0.25 -0.10 -0.02 23 1 -0.16 -0.02 -0.04 0.08 -0.14 0.03 -0.16 -0.04 -0.04 24 1 0.32 -0.19 -0.10 -0.09 0.10 0.10 0.41 -0.24 -0.13 25 1 0.02 0.09 0.02 0.03 -0.20 -0.06 0.12 0.12 0.04 26 6 0.07 -0.04 -0.02 0.13 -0.09 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 0.03 0.05 0.01 0.05 0.09 0.06 0.08 -0.06 0.01 32 1 0.10 0.26 0.05 -0.08 0.21 0.07 -0.09 -0.12 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 -0.22 -0.05 -0.11 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 -- 1040.6915 1046.1848 1066.5028 Red. masses -- 1.9119 2.0846 2.2486 Frc consts -- 1.2200 1.3443 1.5069 IR Inten -- 2.8436 5.2571 1.0515 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 0.01 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 -0.03 -0.01 0.04 -0.03 -0.07 -0.06 0.03 0.00 0.04 17 1 0.03 -0.01 0.15 0.00 0.04 0.32 -0.05 0.01 -0.05 18 1 0.05 0.02 0.09 0.09 0.11 -0.27 -0.07 -0.03 -0.04 19 1 0.03 0.02 -0.10 0.03 0.15 -0.18 -0.05 -0.03 0.22 20 6 0.05 0.00 0.06 -0.04 0.01 0.01 -0.08 0.02 0.03 21 6 -0.08 -0.03 -0.03 0.07 0.04 -0.03 0.07 0.06 -0.03 22 1 -0.26 -0.20 0.04 0.18 0.05 0.07 -0.03 -0.04 0.03 23 1 0.00 0.08 -0.03 -0.04 0.09 -0.01 0.24 0.27 -0.03 24 1 0.06 -0.06 -0.07 0.12 -0.07 -0.03 -0.07 -0.01 -0.07 25 1 0.24 0.05 0.03 -0.25 0.13 0.03 0.05 0.07 0.01 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 -0.16 0.18 0.01 30 1 0.22 -0.13 -0.07 -0.11 -0.21 -0.13 0.13 -0.13 -0.09 31 1 0.09 0.10 0.05 0.10 -0.18 0.02 0.14 -0.06 0.04 32 1 -0.14 -0.07 0.02 -0.09 0.22 0.09 -0.16 -0.04 0.05 33 1 -0.05 0.04 0.02 0.18 -0.03 0.07 0.00 -0.03 0.06 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 0.03 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 0.02 0.06 0.07 0.11 0.00 -0.18 -0.16 55 56 57 A A A Frequencies -- 1080.3165 1097.7584 1110.5648 Red. masses -- 2.9519 2.4372 2.0378 Frc consts -- 2.0298 1.7305 1.4808 IR Inten -- 42.2900 17.5003 13.4380 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 -0.06 -0.02 0.02 -0.01 0.00 0.01 -0.04 0.00 0.03 17 1 0.07 -0.02 0.22 0.01 -0.01 0.03 0.07 -0.03 0.13 18 1 0.10 0.05 0.10 0.01 0.00 0.04 0.08 0.02 0.12 19 1 0.07 0.07 -0.24 0.00 -0.01 0.00 0.05 0.01 -0.15 20 6 0.07 0.05 -0.02 0.04 0.04 0.04 -0.03 -0.01 0.07 21 6 -0.05 -0.07 0.02 -0.03 -0.10 -0.03 0.01 0.05 -0.07 22 1 -0.15 -0.12 0.00 0.10 -0.09 0.12 0.15 0.07 0.07 23 1 -0.01 -0.05 0.02 -0.18 0.02 0.01 -0.01 0.20 -0.04 24 1 -0.06 0.15 0.12 -0.11 0.09 0.03 -0.20 -0.01 -0.11 25 1 0.21 -0.16 -0.02 0.01 0.06 0.05 -0.09 0.25 0.06 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 0.03 -0.45 -0.06 0.16 0.23 0.07 -0.07 0.28 0.01 32 1 -0.09 -0.07 0.01 -0.13 -0.13 0.02 0.03 -0.31 -0.10 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 0.03 -0.01 -0.08 0.11 0.07 -0.04 0.08 0.05 58 59 60 A A A Frequencies -- 1121.1231 1136.7681 1161.3652 Red. masses -- 2.4298 2.1016 1.3776 Frc consts -- 1.7994 1.6001 1.0947 IR Inten -- 2.0071 4.9197 0.8599 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 -0.01 -0.06 0.01 0.34 0.11 0.06 13 1 -0.13 0.47 0.02 -0.10 0.17 -0.02 -0.01 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 0.01 0.04 0.02 0.00 0.04 0.01 0.02 -0.01 0.01 17 1 0.00 -0.02 -0.15 0.02 -0.03 -0.15 -0.04 0.03 0.02 18 1 -0.05 -0.05 0.12 -0.04 -0.05 0.12 -0.02 0.01 -0.07 19 1 -0.01 -0.07 0.05 -0.01 -0.08 0.03 -0.02 0.03 0.08 20 6 -0.04 0.00 -0.03 -0.04 0.06 -0.01 -0.01 -0.03 0.00 21 6 0.02 0.05 0.02 0.06 0.00 0.01 -0.01 0.03 -0.04 22 1 -0.15 -0.03 -0.06 0.03 -0.03 0.02 -0.08 -0.05 0.01 23 1 0.20 0.04 -0.01 -0.06 -0.05 0.02 0.24 0.26 -0.05 24 1 0.00 -0.01 0.00 0.14 0.01 0.05 -0.09 0.00 -0.03 25 1 0.05 -0.07 -0.04 -0.29 0.07 0.02 0.30 -0.10 -0.04 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 -0.03 -0.05 -0.01 0.07 0.10 0.03 -0.02 -0.09 -0.01 32 1 -0.01 -0.12 -0.03 -0.12 -0.10 0.02 0.05 0.12 0.02 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 -0.11 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 -- 1167.8891 1178.3996 1186.9155 Red. masses -- 2.0933 1.8045 1.7648 Frc consts -- 1.6822 1.4763 1.4648 IR Inten -- 17.3866 4.8864 36.0124 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 -0.01 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 0.03 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 -0.04 -0.02 -0.01 -0.05 -0.03 0.00 0.01 -0.01 0.00 17 1 0.04 -0.01 0.17 0.06 -0.02 0.21 -0.02 0.02 0.01 18 1 0.07 0.05 -0.01 0.11 0.06 0.02 -0.02 0.00 -0.05 19 1 0.02 0.06 -0.14 0.04 0.08 -0.19 -0.02 0.01 0.07 20 6 0.02 -0.03 -0.03 0.01 -0.04 0.02 0.00 -0.01 0.02 21 6 -0.04 0.02 0.01 -0.02 0.05 -0.04 -0.02 -0.01 -0.02 22 1 -0.05 0.04 -0.05 0.14 0.15 -0.02 -0.02 -0.03 0.02 23 1 0.14 0.06 -0.02 0.05 0.11 -0.04 0.03 0.05 -0.01 24 1 -0.14 0.04 0.01 -0.25 0.05 -0.03 -0.02 -0.02 -0.03 25 1 0.25 -0.13 -0.05 0.06 0.06 0.01 0.16 -0.03 0.00 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 0.06 0.10 0.03 0.07 0.02 0.01 -0.02 -0.06 -0.01 32 1 0.01 0.23 0.07 -0.04 -0.05 0.01 0.03 0.10 0.02 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 0.04 0.08 -0.06 36 1 0.14 -0.29 0.07 -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 0.33 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 -- 1203.1257 1213.3641 1222.6721 Red. masses -- 1.4440 1.4663 1.7935 Frc consts -- 1.2315 1.2719 1.5797 IR Inten -- 10.2925 133.8642 31.0991 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 0.01 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 0.01 -0.01 0.02 -0.02 -0.01 0.00 0.04 0.01 0.01 17 1 -0.03 0.01 0.02 0.02 -0.01 0.05 -0.06 0.03 -0.10 18 1 -0.01 0.00 -0.02 0.03 0.02 0.02 -0.08 -0.04 -0.06 19 1 -0.02 0.01 0.09 0.01 0.02 -0.05 -0.04 -0.03 0.17 20 6 0.02 0.01 0.07 0.00 -0.01 0.01 -0.01 0.02 0.00 21 6 0.00 -0.01 -0.05 0.01 0.01 0.00 0.01 -0.02 -0.03 22 1 0.19 0.07 0.05 0.04 0.03 0.00 -0.02 -0.10 0.05 23 1 -0.19 0.01 -0.02 -0.06 -0.03 0.00 0.10 0.17 -0.02 24 1 -0.08 -0.01 -0.06 -0.02 0.00 -0.01 0.05 -0.01 -0.01 25 1 -0.04 0.17 0.07 -0.13 0.08 0.02 0.18 -0.08 -0.01 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 0.00 -0.30 -0.03 0.02 -0.04 0.00 -0.04 -0.01 0.00 32 1 -0.02 0.14 0.04 -0.02 0.02 0.01 0.02 -0.02 -0.02 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 0.08 -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 0.40 -0.24 0.07 67 68 69 A A A Frequencies -- 1230.3718 1235.2114 1251.8847 Red. masses -- 1.7803 1.2123 1.7245 Frc consts -- 1.5879 1.0898 1.5924 IR Inten -- 26.0451 31.4123 24.7235 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 0.01 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 0.04 0.00 0.00 -0.01 -0.01 0.00 0.04 -0.06 -0.01 17 1 -0.06 0.03 -0.06 -0.01 0.00 0.02 -0.12 0.07 0.11 18 1 -0.06 -0.02 -0.08 0.01 0.01 -0.01 0.00 0.05 -0.26 19 1 -0.03 -0.01 0.15 0.01 0.02 -0.03 -0.03 0.13 0.15 20 6 0.00 0.01 0.01 0.02 0.01 0.00 0.01 -0.04 0.02 21 6 0.02 -0.02 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 0.00 22 1 0.05 -0.04 0.05 0.12 0.07 0.01 0.17 0.13 -0.02 23 1 0.03 0.11 -0.01 0.07 0.14 -0.03 -0.19 -0.14 0.01 24 1 0.04 -0.01 -0.01 -0.21 0.11 0.04 0.18 -0.15 -0.08 25 1 0.11 -0.04 0.00 0.25 -0.10 -0.02 0.05 0.03 0.01 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 -0.03 0.02 0.00 0.00 0.05 0.01 0.01 0.19 0.02 32 1 0.02 -0.03 -0.01 -0.06 -0.19 -0.03 0.05 -0.08 -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 0.03 -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 -0.31 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 -- 1260.6145 1273.8092 1285.7861 Red. masses -- 1.2097 1.4744 1.4068 Frc consts -- 1.1327 1.4095 1.3703 IR Inten -- 2.4964 2.7689 6.1700 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 -0.01 -0.02 0.00 -0.02 0.03 0.00 0.00 -0.03 0.00 17 1 -0.01 0.01 0.07 0.07 -0.04 -0.06 -0.02 0.01 0.05 18 1 0.03 0.02 -0.03 0.01 -0.01 0.12 0.03 0.04 -0.09 19 1 0.00 0.04 -0.01 0.02 -0.07 -0.10 0.01 0.07 -0.02 20 6 0.00 -0.01 0.01 -0.03 0.02 -0.03 -0.06 -0.01 -0.04 21 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.03 22 1 0.01 0.00 0.00 -0.21 -0.15 0.01 -0.28 -0.24 0.03 23 1 -0.05 -0.04 0.00 0.25 0.14 0.00 0.23 0.09 0.01 24 1 0.06 -0.04 -0.02 0.11 0.00 0.04 0.44 -0.20 -0.05 25 1 -0.02 0.03 0.01 -0.07 -0.05 -0.02 -0.06 -0.04 -0.04 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 -0.10 -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 -0.28 -0.51 -0.10 -0.09 -0.15 -0.03 0.05 0.03 0.00 32 1 0.24 0.21 0.00 0.13 0.26 0.03 -0.10 -0.25 -0.03 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 -0.02 -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 -0.15 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 -- 1297.4696 1303.6799 1308.7574 Red. masses -- 1.5036 1.6097 1.5112 Frc consts -- 1.4914 1.6119 1.5250 IR Inten -- 4.9177 31.4746 3.7251 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 -0.06 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 0.01 -0.02 0.06 -0.04 -0.06 0.09 16 6 0.01 0.01 0.00 0.00 0.01 -0.01 0.02 0.02 -0.02 17 1 0.00 0.01 -0.02 0.01 -0.01 -0.04 0.00 0.01 -0.08 18 1 -0.02 -0.02 0.01 -0.01 0.00 -0.01 -0.05 -0.04 0.00 19 1 -0.01 -0.02 0.04 0.01 -0.03 -0.03 -0.01 -0.07 0.03 20 6 0.00 0.00 0.01 0.00 0.02 -0.03 0.05 0.01 -0.03 21 6 -0.02 0.00 0.00 -0.02 -0.02 0.02 -0.04 -0.02 0.03 22 1 0.07 0.07 -0.02 0.03 0.05 -0.03 0.24 0.22 -0.04 23 1 -0.02 -0.02 0.00 0.20 0.11 0.00 0.09 0.00 0.01 24 1 0.01 -0.01 -0.01 0.05 0.04 0.05 -0.21 0.15 0.09 25 1 0.02 0.00 0.00 0.01 -0.08 -0.03 -0.05 -0.06 -0.01 26 6 0.01 -0.02 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 27 6 0.04 0.10 -0.01 -0.01 -0.05 0.00 0.02 0.06 0.01 28 6 -0.04 -0.04 0.00 0.01 0.02 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 -0.01 -0.01 0.05 -0.04 -0.01 31 1 -0.07 -0.34 -0.05 0.02 0.11 0.01 -0.10 -0.27 -0.04 32 1 -0.20 -0.46 -0.09 0.09 0.19 0.04 -0.07 -0.21 -0.05 33 1 -0.21 -0.05 0.01 -0.10 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 -0.11 0.07 0.12 -0.10 36 1 -0.04 -0.11 0.06 0.08 -0.10 -0.04 -0.07 -0.11 -0.01 37 1 -0.18 0.06 0.00 0.45 -0.07 -0.05 0.40 0.15 -0.04 38 1 0.33 -0.14 0.03 0.36 -0.16 0.01 -0.24 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 -0.04 -0.11 0.02 -0.04 0.28 -0.10 0.07 44 1 0.04 -0.04 0.00 0.09 -0.07 0.01 -0.14 0.06 -0.04 76 77 78 A A A Frequencies -- 1329.8006 1333.2618 1337.7216 Red. masses -- 1.4693 1.5115 1.9749 Frc consts -- 1.5308 1.5830 2.0822 IR Inten -- 6.7243 10.9122 14.8351 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 -0.05 0.00 -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 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 17 1 0.03 -0.01 0.04 -0.02 0.00 0.05 -0.02 0.00 -0.02 18 1 0.02 0.01 0.03 0.05 0.04 -0.04 0.02 0.02 -0.05 19 1 0.00 0.00 -0.01 0.01 0.08 -0.03 0.02 0.04 -0.04 20 6 -0.03 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.02 21 6 0.04 0.02 -0.04 -0.01 -0.01 0.04 -0.01 -0.01 0.02 22 1 -0.23 -0.22 0.05 0.01 0.06 -0.03 0.01 0.02 0.00 23 1 -0.04 0.05 -0.02 0.08 -0.04 0.02 0.13 0.04 0.01 24 1 0.01 -0.05 -0.04 0.19 -0.08 -0.01 0.06 0.00 0.03 25 1 0.15 -0.04 -0.01 -0.24 0.11 0.01 -0.10 0.01 -0.01 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 -0.03 0.05 -0.01 0.00 29 1 -0.32 0.02 0.01 -0.23 -0.02 0.01 -0.22 0.02 0.01 30 1 -0.27 0.03 0.03 -0.38 0.05 0.04 -0.17 0.01 0.01 31 1 -0.10 -0.14 -0.02 -0.08 -0.11 -0.02 -0.05 -0.07 -0.01 32 1 -0.06 -0.23 -0.06 -0.07 -0.25 -0.06 -0.04 -0.15 -0.03 33 1 0.01 -0.24 0.04 0.04 -0.26 0.04 -0.06 -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 0.03 -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 0.27 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 -0.17 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 0.10 -0.04 0.04 0.11 0.00 0.05 79 80 81 A A A Frequencies -- 1349.2945 1360.3904 1369.7045 Red. masses -- 1.4596 2.4748 1.4120 Frc consts -- 1.5656 2.6985 1.5608 IR Inten -- 4.4653 8.1020 14.1234 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 -0.12 0.02 -0.06 -0.02 -0.02 13 1 0.35 0.10 -0.02 -0.07 0.52 0.00 -0.11 -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 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 17 1 -0.01 -0.01 -0.08 -0.03 0.00 -0.04 0.03 -0.02 -0.03 18 1 -0.02 0.00 -0.03 -0.01 0.01 -0.04 0.00 0.02 -0.04 19 1 0.02 -0.02 -0.06 0.02 0.02 -0.03 0.02 -0.01 -0.06 20 6 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.03 21 6 0.00 0.02 -0.04 -0.04 -0.02 0.01 -0.03 -0.01 -0.01 22 1 -0.12 -0.11 0.03 0.11 0.11 -0.03 0.00 -0.01 0.01 23 1 -0.02 0.06 -0.04 0.15 0.11 0.00 0.17 0.14 -0.02 24 1 -0.26 0.10 0.02 0.02 0.02 0.03 -0.11 0.09 0.07 25 1 0.26 -0.14 -0.03 -0.10 0.02 0.00 0.03 -0.05 -0.02 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 -0.04 -0.11 -0.02 0.01 -0.01 0.00 0.02 0.18 0.01 32 1 -0.03 -0.07 -0.02 0.00 0.03 0.01 -0.01 -0.15 -0.02 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 -0.03 -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 -0.03 0.02 0.02 0.07 -0.03 0.02 44 1 0.17 -0.04 0.07 0.01 0.05 0.03 -0.02 -0.01 -0.02 82 83 84 A A A Frequencies -- 1376.7784 1387.2798 1389.8769 Red. masses -- 1.3931 1.4911 1.3324 Frc consts -- 1.5558 1.6908 1.5165 IR Inten -- 12.1317 2.6891 2.9642 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 0.00 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 -0.16 -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 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 0.02 17 1 -0.04 0.00 -0.02 -0.03 0.01 -0.01 0.02 -0.06 -0.14 18 1 0.00 0.04 -0.11 0.01 0.02 -0.05 0.02 0.07 -0.10 19 1 0.02 0.05 -0.03 0.01 0.05 -0.01 0.06 0.01 -0.16 20 6 0.04 -0.02 -0.02 0.04 -0.04 -0.01 -0.11 0.04 0.02 21 6 -0.05 -0.04 -0.01 0.01 0.05 0.02 0.04 0.00 -0.02 22 1 -0.03 -0.04 0.02 -0.08 0.00 0.00 0.18 0.07 0.01 23 1 0.36 0.26 -0.03 -0.11 -0.20 0.01 -0.30 -0.15 0.01 24 1 0.04 -0.01 -0.01 -0.19 0.07 0.03 0.23 -0.08 0.04 25 1 -0.20 0.03 0.00 -0.06 0.06 0.00 0.59 -0.17 -0.04 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 -0.02 -0.16 -0.02 -0.01 -0.07 -0.01 -0.02 -0.07 -0.02 32 1 -0.01 0.09 0.02 -0.01 0.03 0.01 -0.01 0.05 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 0.24 -0.03 -0.18 0.36 -0.03 37 1 -0.08 -0.40 0.01 -0.21 0.55 0.05 0.14 0.03 -0.03 38 1 -0.01 0.01 0.00 0.11 -0.05 0.01 -0.05 0.02 0.00 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 0.04 -0.02 0.00 43 1 0.04 -0.01 0.01 0.14 -0.07 0.04 -0.02 0.01 -0.01 44 1 -0.08 0.01 -0.03 -0.02 -0.03 -0.03 -0.04 0.02 -0.01 85 86 87 A A A Frequencies -- 1390.1471 1397.5952 1406.9856 Red. masses -- 1.5662 1.4574 1.4746 Frc consts -- 1.7832 1.6772 1.7199 IR Inten -- 14.4195 0.1444 4.8151 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 0.00 -0.01 -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 -0.35 -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 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 17 1 -0.01 0.02 0.03 -0.04 0.01 -0.05 -0.01 -0.03 -0.09 18 1 0.00 -0.02 0.01 0.00 0.01 -0.02 0.00 0.03 -0.03 19 1 -0.02 0.00 0.04 0.02 0.04 -0.04 0.04 0.02 -0.09 20 6 0.04 -0.04 -0.01 0.02 -0.03 0.00 -0.04 0.04 0.01 21 6 0.05 0.06 0.00 0.06 0.05 0.00 -0.05 -0.05 0.00 22 1 -0.29 -0.17 -0.01 -0.30 -0.18 -0.02 0.32 0.22 0.00 23 1 -0.17 -0.14 0.01 -0.21 -0.13 0.01 0.11 0.09 0.00 24 1 -0.27 0.08 0.01 -0.18 0.04 0.00 0.21 -0.06 -0.01 25 1 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.10 -0.04 0.00 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 0.00 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 0.05 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 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 32 1 0.00 -0.02 0.00 -0.01 -0.05 -0.01 0.00 -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 0.09 -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 -0.12 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 -0.22 -0.03 -0.01 0.04 0.01 0.02 -0.05 -0.01 42 1 0.14 -0.08 0.00 -0.01 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 -- 1431.6690 1438.7767 1457.4397 Red. masses -- 1.4874 1.3365 1.3778 Frc consts -- 1.7962 1.6300 1.7243 IR Inten -- 3.7626 3.7365 7.2893 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 -0.04 -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 -0.32 -0.10 -0.01 -0.37 -0.22 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 -0.02 0.01 -0.07 0.00 -0.01 0.09 -0.02 0.00 0.09 17 1 0.14 0.03 0.29 -0.08 -0.10 -0.37 0.02 -0.15 -0.34 18 1 0.08 -0.07 0.23 -0.05 0.16 -0.34 -0.01 0.18 -0.29 19 1 -0.13 -0.08 0.20 0.17 0.08 -0.32 0.15 0.00 -0.28 20 6 -0.04 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.01 21 6 0.02 0.00 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 22 1 -0.01 0.00 -0.03 -0.06 -0.07 0.05 0.00 -0.01 0.03 23 1 -0.06 0.01 0.01 -0.03 -0.08 -0.01 0.03 -0.03 -0.01 24 1 0.10 -0.03 0.03 -0.05 0.00 -0.02 -0.04 -0.01 -0.07 25 1 0.15 -0.02 -0.02 -0.03 0.00 0.00 -0.10 -0.02 0.02 26 6 -0.09 -0.02 -0.02 0.04 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 -0.02 -0.10 -0.02 0.02 0.06 0.02 -0.08 -0.09 -0.06 32 1 -0.05 -0.14 -0.02 0.00 0.03 0.01 -0.09 -0.12 0.02 33 1 0.31 0.24 -0.06 -0.20 -0.19 0.04 0.55 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 0.43 -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 -0.03 -0.02 -0.01 0.01 0.01 91 92 93 A A A Frequencies -- 1486.1508 1510.6100 1512.1006 Red. masses -- 3.0142 1.0743 1.1133 Frc consts -- 3.9224 1.4443 1.4998 IR Inten -- 56.2634 2.4556 2.7782 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 -0.01 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 0.03 0.01 0.01 -0.01 0.00 0.00 17 1 -0.01 0.01 0.01 -0.17 0.15 0.14 0.04 -0.04 -0.04 18 1 -0.01 -0.01 0.01 -0.30 -0.19 -0.02 0.08 0.05 0.01 19 1 0.00 0.00 0.00 0.09 -0.13 -0.17 -0.02 0.04 0.04 20 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 0.01 0.01 21 6 -0.01 0.01 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 22 1 0.08 0.06 0.02 0.10 -0.11 0.31 -0.01 0.03 -0.07 23 1 0.00 -0.03 -0.01 0.19 -0.28 -0.08 -0.05 0.06 0.02 24 1 0.00 0.01 0.03 0.08 0.09 0.31 -0.02 -0.02 -0.08 25 1 0.03 0.03 0.00 0.12 0.31 -0.04 -0.03 -0.08 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 0.03 -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 0.00 0.00 -0.20 0.08 -0.15 0.05 -0.02 0.04 32 1 0.00 0.01 0.00 -0.19 0.04 0.17 0.05 -0.01 -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 -0.02 0.30 0.52 -0.12 44 1 0.20 -0.10 0.06 0.00 0.06 0.11 0.01 0.26 0.55 94 95 96 A A A Frequencies -- 1518.8704 1525.3844 1526.9032 Red. masses -- 1.0790 1.0876 1.0988 Frc consts -- 1.4665 1.4910 1.5094 IR Inten -- 2.0298 3.3582 1.0711 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 0.07 0.06 -0.11 0.61 12 1 0.00 0.00 0.00 0.03 -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 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 17 1 0.01 -0.03 -0.04 0.18 -0.05 0.14 -0.04 0.01 -0.03 18 1 0.05 0.03 0.01 -0.07 0.01 -0.09 0.03 0.00 0.03 19 1 -0.01 0.04 0.03 -0.04 -0.25 0.06 0.00 0.07 -0.01 20 6 -0.01 -0.03 -0.02 0.01 0.04 0.03 0.00 0.00 0.00 21 6 -0.01 0.01 -0.01 -0.03 0.05 -0.02 0.00 0.00 0.01 22 1 0.06 -0.07 0.19 0.15 -0.13 0.44 -0.01 0.03 -0.06 23 1 0.13 -0.16 -0.05 0.24 -0.41 -0.10 -0.04 0.05 0.02 24 1 0.07 0.10 0.36 -0.07 -0.11 -0.39 0.00 0.01 0.03 25 1 0.13 0.36 -0.04 -0.12 -0.39 0.04 0.01 0.03 0.00 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 0.35 -0.15 0.25 0.08 -0.03 0.05 0.02 -0.01 0.01 32 1 0.32 -0.08 -0.30 0.07 -0.01 -0.06 0.01 -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 -- 1533.4458 1544.5830 1547.0651 Red. masses -- 1.0822 1.0587 1.0824 Frc consts -- 1.4993 1.4881 1.5264 IR Inten -- 3.4203 2.7074 2.5887 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 0.02 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 -0.03 0.03 0.00 -0.03 -0.03 -0.01 0.02 -0.02 -0.01 17 1 0.48 -0.25 0.06 0.06 -0.15 -0.28 -0.30 0.16 -0.02 18 1 0.10 0.21 -0.24 0.51 0.23 0.19 -0.01 -0.15 0.23 19 1 -0.10 -0.38 0.18 -0.14 0.44 0.27 0.03 0.29 -0.05 20 6 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 21 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.01 0.00 22 1 -0.02 0.01 -0.05 0.08 -0.08 0.24 0.03 -0.02 0.06 23 1 -0.03 0.04 0.01 0.16 -0.21 -0.06 0.04 -0.05 -0.02 24 1 0.03 0.05 0.18 -0.01 0.03 0.06 -0.01 -0.02 -0.08 25 1 0.04 0.20 -0.02 0.04 0.05 -0.01 -0.01 -0.09 0.01 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 -0.24 0.12 -0.17 -0.11 0.05 -0.08 -0.23 0.09 -0.17 32 1 -0.22 0.06 0.21 -0.10 0.03 0.09 -0.21 0.05 0.20 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 -- 1553.0688 1649.7784 1668.7372 Red. masses -- 2.7634 5.9211 6.1092 Frc consts -- 3.9271 9.4952 10.0233 IR Inten -- 69.9265 10.6816 97.6041 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 0.16 -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 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.03 0.01 -0.01 -0.03 -0.02 0.00 0.03 0.03 0.00 23 1 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 24 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 25 1 0.01 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 -- 2956.0770 2963.5918 2976.5159 Red. masses -- 1.0818 1.0805 1.0835 Frc consts -- 5.5696 5.5911 5.6559 IR Inten -- 4.5302 5.5218 60.3575 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 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.02 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 23 1 0.01 -0.01 0.05 0.01 0.00 0.03 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.13 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 0.01 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 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 32 1 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.06 33 1 0.01 -0.03 -0.17 -0.02 0.08 0.40 -0.04 0.16 0.87 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 0.55 0.01 -0.06 -0.69 -0.01 0.04 0.41 37 1 -0.07 0.03 -0.81 -0.05 0.02 -0.55 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 -- 3006.3432 3010.8078 3018.7497 Red. masses -- 1.0709 1.0801 1.0672 Frc consts -- 5.7027 5.7689 5.7298 IR Inten -- 24.7740 9.1103 39.6199 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 -0.03 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 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 18 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 19 1 -0.01 0.00 0.00 -0.05 0.00 -0.02 0.02 0.00 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.06 -0.04 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.01 -0.09 24 1 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.11 0.30 -0.14 25 1 0.00 0.00 -0.02 -0.01 0.00 -0.10 0.09 0.02 0.90 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 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 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 0.10 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 0.08 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 -- 3028.6354 3048.6385 3055.6101 Red. masses -- 1.0671 1.0616 1.0606 Frc consts -- 5.7668 5.8134 5.8346 IR Inten -- 48.3744 20.1750 30.9727 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 -0.03 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 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.02 0.03 -0.01 0.01 0.02 0.00 18 1 0.00 -0.01 0.00 0.03 -0.05 -0.02 0.02 -0.03 -0.02 19 1 -0.03 0.00 -0.01 -0.10 0.00 -0.04 -0.02 0.00 -0.01 20 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.04 -0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.30 -0.43 -0.29 0.00 0.01 0.00 23 1 -0.01 0.00 -0.04 0.10 -0.08 0.73 0.00 0.00 -0.01 24 1 0.01 0.02 -0.01 0.07 0.21 -0.09 0.00 0.00 0.00 25 1 0.01 0.00 0.06 -0.01 -0.01 -0.06 0.00 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 0.02 -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 0.21 -0.02 -0.35 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.15 0.34 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 -- 3059.3568 3063.4018 3071.0073 Red. masses -- 1.0908 1.0623 1.0517 Frc consts -- 6.0155 5.8736 5.8436 IR Inten -- 45.7926 34.9634 12.8799 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 0.06 -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 0.01 0.00 0.00 -0.04 17 1 0.00 -0.01 0.00 0.06 0.11 -0.03 -0.22 -0.39 0.11 18 1 0.00 0.01 0.00 0.10 -0.16 -0.07 -0.27 0.41 0.19 19 1 0.01 0.00 0.01 -0.13 0.00 -0.05 0.43 0.00 0.19 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.01 0.00 23 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 24 1 0.00 0.01 0.00 0.00 0.01 0.00 0.14 0.37 -0.15 25 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.18 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 0.13 30 1 0.00 0.00 0.00 0.01 0.16 -0.14 0.00 0.06 -0.05 31 1 0.03 0.00 -0.05 -0.21 0.02 0.36 -0.03 0.00 0.06 32 1 0.04 -0.02 0.05 -0.35 0.22 -0.48 -0.08 0.05 -0.12 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 -0.02 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3074.5501 3079.0687 3087.1208 Red. masses -- 1.0824 1.0983 1.1023 Frc consts -- 6.0281 6.1351 6.1893 IR Inten -- 34.7723 44.3260 58.2778 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 -0.08 0.09 0.03 -0.52 0.65 0.22 -0.03 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 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 17 1 0.10 0.17 -0.05 -0.03 -0.05 0.02 -0.05 -0.09 0.03 18 1 0.14 -0.21 -0.10 -0.03 0.05 0.02 -0.07 0.11 0.05 19 1 -0.22 0.00 -0.09 0.05 0.00 0.02 0.02 0.00 0.01 20 6 -0.02 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 21 6 0.02 -0.02 -0.01 0.00 0.01 0.01 0.02 -0.03 -0.08 22 1 -0.20 0.28 0.18 0.06 -0.08 -0.05 -0.35 0.49 0.30 23 1 0.00 0.00 -0.02 -0.01 0.01 -0.04 0.10 -0.08 0.63 24 1 0.25 0.67 -0.27 -0.02 -0.04 0.02 -0.06 -0.17 0.07 25 1 -0.03 -0.01 -0.22 0.00 0.00 0.00 0.02 0.01 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 0.00 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 -0.06 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 0.01 0.00 -0.03 0.03 0.00 -0.04 0.02 0.00 -0.03 32 1 0.05 -0.03 0.07 -0.03 0.02 -0.04 -0.02 0.02 -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 -0.04 0.02 0.00 -0.01 0.00 118 119 120 A A A Frequencies -- 3092.4983 3110.6539 3133.2381 Red. masses -- 1.1022 1.1048 1.1005 Frc consts -- 6.2104 6.2983 6.3652 IR Inten -- 8.4082 65.9107 28.9283 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 0.01 -0.01 0.00 0.06 -0.07 0.00 17 1 -0.01 -0.01 0.00 0.04 0.06 -0.02 0.16 0.24 -0.08 18 1 0.00 0.01 0.00 -0.04 0.05 0.03 -0.37 0.58 0.28 19 1 0.02 0.00 0.01 -0.08 0.00 -0.04 -0.52 -0.01 -0.23 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 23 1 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.01 -0.06 24 1 0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 0.02 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 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 -0.31 0.04 0.49 0.30 -0.03 -0.46 -0.05 0.01 0.07 32 1 0.18 -0.12 0.24 -0.27 0.17 -0.35 0.03 -0.02 0.04 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 -- 3142.9277 3172.1177 3181.4346 Red. masses -- 1.1019 1.0887 1.0880 Frc consts -- 6.4131 6.4542 6.4883 IR Inten -- 20.9873 22.7391 18.9951 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 -0.07 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.37 0.66 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.54 -0.02 0.24 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.04 0.05 0.03 23 1 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.01 24 1 0.01 0.02 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.01 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 0.00 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 -- 3216.1658 3746.8854 3749.6796 Red. masses -- 1.0931 1.0664 1.0658 Frc consts -- 6.6617 8.8205 8.8292 IR Inten -- 12.3499 14.2125 32.8146 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 0.06 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 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 -- 2241.429189 9696.542262 11340.378916 X 1.000000 0.000534 0.000124 Y -0.000534 0.999996 0.002910 Z -0.000122 -0.002910 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): 0.80517 0.18612 0.15914 Zero-point vibrational energy 1022545.5 (Joules/Mol) 244.39424 (Kcal/Mol) Warning -- explicit consideration of 30 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.01 93.28 162.55 176.35 185.99 (Kelvin) 224.11 268.27 318.48 323.27 356.03 372.38 383.96 415.45 435.17 457.28 496.21 516.87 540.63 551.17 588.40 607.27 658.59 672.24 691.40 711.28 734.90 795.42 823.38 841.72 872.63 911.60 983.25 1026.24 1045.63 1076.12 1136.49 1193.99 1202.22 1209.93 1217.81 1234.71 1261.86 1318.29 1349.84 1368.19 1378.74 1402.41 1417.90 1438.43 1458.96 1471.29 1497.32 1505.22 1534.46 1554.33 1579.43 1597.85 1613.04 1635.55 1670.94 1680.33 1695.45 1707.70 1731.03 1745.76 1759.15 1770.23 1777.19 1801.18 1813.74 1832.73 1849.96 1866.77 1875.70 1883.01 1913.28 1918.26 1924.68 1941.33 1957.30 1970.70 1980.87 1995.98 1999.72 2000.11 2010.83 2024.34 2059.85 2070.08 2096.93 2138.24 2173.43 2175.57 2185.31 2194.69 2196.87 2206.28 2222.31 2225.88 2234.52 2373.66 2400.94 4253.13 4263.94 4282.54 4325.45 4331.88 4343.30 4357.53 4386.31 4396.34 4401.73 4407.55 4418.49 4423.59 4430.09 4441.67 4449.41 4475.53 4508.03 4521.97 4563.96 4577.37 4627.34 5390.93 5394.95 Zero-point correction= 0.389467 (Hartree/Particle) Thermal correction to Energy= 0.406879 Thermal correction to Enthalpy= 0.407823 Thermal correction to Gibbs Free Energy= 0.345708 Sum of electronic and zero-point Energies= -850.426631 Sum of electronic and thermal Energies= -850.409219 Sum of electronic and thermal Enthalpies= -850.408275 Sum of electronic and thermal Free Energies= -850.470391 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 255.321 72.817 130.733 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.703 Rotational 0.889 2.981 33.866 Vibrational 253.543 66.856 54.165 Vibration 1 0.594 1.983 5.703 Vibration 2 0.597 1.971 4.304 Vibration 3 0.607 1.939 3.217 Vibration 4 0.610 1.930 3.059 Vibration 5 0.612 1.924 2.957 Vibration 6 0.620 1.896 2.601 Vibration 7 0.632 1.858 2.263 Vibration 8 0.648 1.809 1.948 Vibration 9 0.649 1.803 1.921 Vibration 10 0.661 1.767 1.749 Vibration 11 0.668 1.748 1.670 Vibration 12 0.672 1.734 1.616 Vibration 13 0.685 1.695 1.481 Vibration 14 0.694 1.669 1.403 Vibration 15 0.704 1.640 1.321 Vibration 16 0.723 1.586 1.189 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 0.825 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 1.133 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 0.967894-159 -159.014172 -366.143663 Total V=0 0.134227D+21 20.127839 46.346061 Vib (Bot) 0.975804-174 -174.010637 -400.674300 Vib (Bot) 1 0.647346D+01 0.811137 1.867711 Vib (Bot) 2 0.318339D+01 0.502890 1.157948 Vib (Bot) 3 0.181163D+01 0.258070 0.594228 Vib (Bot) 4 0.166631D+01 0.221755 0.510610 Vib (Bot) 5 0.157738D+01 0.197937 0.455767 Vib (Bot) 6 0.129957D+01 0.113799 0.262033 Vib (Bot) 7 0.107474D+01 0.031302 0.072076 Vib (Bot) 8 0.893103D+00 -0.049099 -0.113054 Vib (Bot) 9 0.878615D+00 -0.056201 -0.129408 Vib (Bot) 10 0.789660D+00 -0.102560 -0.236153 Vib (Bot) 11 0.750884D+00 -0.124427 -0.286504 Vib (Bot) 12 0.725346D+00 -0.139455 -0.321106 Vib (Bot) 13 0.662723D+00 -0.178668 -0.411398 Vib (Bot) 14 0.627892D+00 -0.202115 -0.465387 Vib (Bot) 15 0.592236D+00 -0.227505 -0.523850 Vib (Bot) 16 0.536723D+00 -0.270250 -0.622273 Vib (Bot) 17 0.510469D+00 -0.292031 -0.672426 Vib (Bot) 18 0.482596D+00 -0.316416 -0.728574 Vib (Bot) 19 0.470953D+00 -0.327022 -0.752997 Vib (Bot) 20 0.432953D+00 -0.363559 -0.837127 Vib (Bot) 21 0.415359D+00 -0.381577 -0.878613 Vib (Bot) 22 0.372270D+00 -0.429142 -0.988135 Vib (Bot) 23 0.361851D+00 -0.441470 -1.016523 Vib (Bot) 24 0.347869D+00 -0.458584 -1.055928 Vib (Bot) 25 0.334112D+00 -0.476108 -1.096279 Vib (Bot) 26 0.318676D+00 -0.496650 -1.143579 Vib (Bot) 27 0.283087D+00 -0.548080 -1.262000 Vib (Bot) 28 0.268327D+00 -0.571335 -1.315547 Vib (Bot) 29 0.259161D+00 -0.586431 -1.350307 Vib (Bot) 30 0.244546D+00 -0.611640 -1.408352 Vib (V=0) 0.135324D+06 5.131374 11.815424 Vib (V=0) 1 0.699274D+01 0.844648 1.944873 Vib (V=0) 2 0.372242D+01 0.570826 1.314374 Vib (V=0) 3 0.237936D+01 0.376461 0.866833 Vib (V=0) 4 0.223971D+01 0.350191 0.806345 Vib (V=0) 5 0.215473D+01 0.333393 0.767666 Vib (V=0) 6 0.189244D+01 0.277021 0.637865 Vib (V=0) 7 0.168535D+01 0.226691 0.521974 Vib (V=0) 8 0.152354D+01 0.182854 0.421036 Vib (V=0) 9 0.151092D+01 0.179242 0.412721 Vib (V=0) 10 0.143465D+01 0.156745 0.360918 Vib (V=0) 11 0.140212D+01 0.146786 0.337988 Vib (V=0) 12 0.138098D+01 0.140188 0.322794 Vib (V=0) 13 0.133018D+01 0.123911 0.285316 Vib (V=0) 14 0.130265D+01 0.114828 0.264401 Vib (V=0) 15 0.127508D+01 0.105536 0.243006 Vib (V=0) 16 0.123353D+01 0.091151 0.209883 Vib (V=0) 17 0.121455D+01 0.084415 0.194372 Vib (V=0) 18 0.119491D+01 0.077335 0.178071 Vib (V=0) 19 0.118687D+01 0.074405 0.171324 Vib (V=0) 20 0.116140D+01 0.064981 0.149625 Vib (V=0) 21 0.115002D+01 0.060704 0.139777 Vib (V=0) 22 0.112337D+01 0.050521 0.116329 Vib (V=0) 23 0.111720D+01 0.048131 0.110826 Vib (V=0) 24 0.110911D+01 0.044974 0.103557 Vib (V=0) 25 0.110136D+01 0.041928 0.096544 Vib (V=0) 26 0.109292D+01 0.038589 0.088853 Vib (V=0) 27 0.107458D+01 0.031237 0.071927 Vib (V=0) 28 0.106745D+01 0.028348 0.065273 Vib (V=0) 29 0.106317D+01 0.026604 0.061258 Vib (V=0) 30 0.105660D+01 0.023910 0.055055 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.176496D+09 8.246734 18.988806 Rotational 0.561993D+07 6.749731 15.541830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007266 -0.000006754 0.000005705 2 6 -0.000010582 -0.000001238 0.000009315 3 6 -0.000000326 0.000002226 0.000032083 4 6 -0.000000169 0.000001109 -0.000033352 5 6 -0.000038501 0.000004341 -0.000025887 6 6 0.000035340 -0.000000398 0.000020902 7 6 -0.000006458 -0.000000131 -0.000017298 8 6 0.000018782 -0.000001118 0.000014192 9 6 -0.000002204 -0.000001895 -0.000010923 10 6 0.000002713 0.000002507 0.000012445 11 1 0.000001796 -0.000003959 -0.000002802 12 1 -0.000003956 -0.000005936 0.000001641 13 1 0.000002002 -0.000004793 0.000000606 14 6 0.000001046 0.000000715 -0.000010910 15 6 -0.000013830 -0.000013080 -0.000005664 16 6 -0.000000183 0.000012511 -0.000003857 17 1 -0.000001265 0.000000501 -0.000002118 18 1 0.000002562 -0.000003816 -0.000006893 19 1 0.000000183 -0.000002125 -0.000000967 20 6 0.000011332 0.000004242 -0.000001346 21 6 -0.000012532 0.000007226 -0.000008877 22 1 -0.000003296 0.000000448 0.000002534 23 1 0.000003805 0.000007342 -0.000001249 24 1 -0.000003563 0.000005781 0.000000899 25 1 -0.000003297 0.000000851 0.000000025 26 6 -0.000000333 0.000012978 0.000018080 27 6 0.000006674 -0.000001472 -0.000009061 28 6 -0.000008079 -0.000001695 0.000014397 29 1 0.000005910 0.000000200 -0.000004490 30 1 0.000001943 -0.000006913 -0.000003634 31 1 0.000004097 -0.000001011 -0.000003145 32 1 -0.000002852 -0.000005284 0.000000131 33 1 0.000000409 -0.000003337 -0.000000467 34 8 0.000003335 -0.000003621 -0.000009931 35 1 0.000009224 0.000003680 0.000002483 36 1 0.000001675 -0.000002719 0.000002631 37 1 -0.000000178 -0.000000235 0.000000302 38 1 -0.000003941 0.000008170 0.000001513 39 8 0.000005787 0.000006391 0.000017757 40 1 -0.000002188 0.000003834 -0.000002568 41 1 -0.000000709 -0.000000175 0.000010035 42 1 0.000000326 -0.000003664 -0.000002679 43 1 0.000005182 -0.000000780 0.000002514 44 1 0.000001586 -0.000008902 -0.000002073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038501 RMS 0.000009157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031703 RMS 0.000003707 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 0.00279 0.00415 Eigenvalues --- 0.00589 0.00650 0.00671 0.00911 0.01246 Eigenvalues --- 0.01404 0.01540 0.01607 0.01740 0.01970 Eigenvalues --- 0.01995 0.02052 0.02244 0.02362 0.02601 Eigenvalues --- 0.02861 0.03009 0.03296 0.03462 0.03856 Eigenvalues --- 0.03982 0.04009 0.04056 0.04128 0.04145 Eigenvalues --- 0.04250 0.04417 0.04495 0.04567 0.04733 Eigenvalues --- 0.04773 0.04931 0.04980 0.05174 0.05234 Eigenvalues --- 0.05438 0.05581 0.05803 0.05892 0.06057 Eigenvalues --- 0.06205 0.06304 0.06462 0.06691 0.07202 Eigenvalues --- 0.07313 0.07452 0.07715 0.08343 0.08862 Eigenvalues --- 0.09249 0.09404 0.10228 0.10692 0.10917 Eigenvalues --- 0.11970 0.12176 0.12391 0.12639 0.13176 Eigenvalues --- 0.14999 0.15469 0.15933 0.16421 0.17104 Eigenvalues --- 0.17196 0.17461 0.18012 0.18412 0.18968 Eigenvalues --- 0.19425 0.19597 0.20373 0.20885 0.21772 Eigenvalues --- 0.22297 0.22378 0.23058 0.23882 0.25526 Eigenvalues --- 0.25719 0.26063 0.26447 0.27075 0.27707 Eigenvalues --- 0.28123 0.28789 0.30020 0.30227 0.30355 Eigenvalues --- 0.30867 0.31431 0.31767 0.32139 0.32471 Eigenvalues --- 0.32502 0.32690 0.33097 0.33170 0.33380 Eigenvalues --- 0.33422 0.33573 0.33765 0.33943 0.33984 Eigenvalues --- 0.34161 0.34242 0.34422 0.35175 0.35627 Eigenvalues --- 0.36229 0.36575 0.37110 0.38341 0.41922 Eigenvalues --- 0.43146 0.46872 0.47712 0.50537 0.50776 Eigenvalues --- 0.51386 Angle between quadratic step and forces= 78.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069407 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86943 0.00000 0.00000 -0.00001 -0.00001 2.86942 R2 2.89401 0.00000 0.00000 -0.00001 -0.00001 2.89400 R3 2.08105 0.00000 0.00000 0.00001 0.00001 2.08106 R4 2.07458 0.00001 0.00000 0.00002 0.00002 2.07461 R5 2.65049 0.00000 0.00000 0.00002 0.00002 2.65051 R6 2.66224 -0.00001 0.00000 -0.00004 -0.00004 2.66220 R7 2.62433 -0.00003 0.00000 -0.00008 -0.00008 2.62425 R8 2.05686 0.00000 0.00000 0.00001 0.00001 2.05687 R9 2.63944 0.00000 0.00000 0.00002 0.00002 2.63946 R10 2.05102 0.00000 0.00000 0.00001 0.00001 2.05103 R11 2.63601 -0.00003 0.00000 -0.00009 -0.00009 2.63591 R12 2.59028 0.00001 0.00000 0.00005 0.00005 2.59033 R13 2.65303 0.00001 0.00000 0.00004 0.00004 2.65307 R14 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R15 2.89607 -0.00001 0.00000 -0.00005 -0.00005 2.89602 R16 2.93516 0.00000 0.00000 0.00006 0.00006 2.93521 R17 2.92560 0.00001 0.00000 0.00002 0.00002 2.92562 R18 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 R19 2.89700 0.00000 0.00000 0.00000 0.00000 2.89700 R20 2.08081 0.00000 0.00000 -0.00001 -0.00001 2.08080 R21 2.89308 0.00000 0.00000 0.00000 0.00000 2.89308 R22 2.07245 0.00000 0.00000 0.00001 0.00001 2.07246 R23 2.07872 0.00000 0.00000 0.00001 0.00001 2.07873 R24 2.93094 0.00001 0.00000 0.00000 0.00000 2.93095 R25 2.91721 0.00000 0.00000 -0.00003 -0.00003 2.91719 R26 2.08661 0.00000 0.00000 0.00001 0.00001 2.08662 R27 2.91908 0.00000 0.00000 0.00004 0.00004 2.91912 R28 2.90418 0.00000 0.00000 -0.00003 -0.00003 2.90415 R29 2.91585 -0.00002 0.00000 -0.00007 -0.00007 2.91578 R30 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 R31 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R32 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 R33 2.91668 0.00000 0.00000 -0.00004 -0.00004 2.91664 R34 2.07364 0.00000 0.00000 0.00002 0.00002 2.07366 R35 2.07960 0.00000 0.00000 0.00001 0.00001 2.07961 R36 2.07093 0.00000 0.00000 0.00002 0.00002 2.07094 R37 2.07379 0.00001 0.00000 0.00001 0.00001 2.07381 R38 2.94245 0.00001 0.00000 0.00005 0.00005 2.94249 R39 2.08436 0.00000 0.00000 0.00002 0.00002 2.08438 R40 2.68991 -0.00001 0.00000 -0.00003 -0.00003 2.68987 R41 2.94622 0.00000 0.00000 -0.00002 -0.00002 2.94620 R42 2.06977 0.00000 0.00000 0.00000 0.00000 2.06977 R43 2.07120 0.00000 0.00000 0.00001 0.00001 2.07121 R44 2.07200 0.00001 0.00000 0.00002 0.00002 2.07202 R45 2.06852 0.00001 0.00000 0.00002 0.00002 2.06853 R46 1.83172 -0.00001 0.00000 -0.00002 -0.00002 1.83170 R47 1.83260 0.00000 0.00000 0.00000 0.00000 1.83260 A1 1.97659 0.00000 0.00000 0.00011 0.00011 1.97670 A2 1.90394 0.00000 0.00000 -0.00011 -0.00011 1.90382 A3 1.91292 0.00000 0.00000 0.00004 0.00004 1.91296 A4 1.89604 0.00000 0.00000 0.00005 0.00005 1.89609 A5 1.92553 0.00000 0.00000 -0.00007 -0.00007 1.92546 A6 1.84390 0.00000 0.00000 -0.00003 -0.00003 1.84387 A7 2.07431 0.00000 0.00000 -0.00007 -0.00007 2.07424 A8 2.13419 0.00000 0.00000 0.00004 0.00004 2.13423 A9 2.07456 0.00000 0.00000 0.00003 0.00003 2.07459 A10 2.13610 0.00000 0.00000 -0.00001 -0.00001 2.13609 A11 2.07148 0.00000 0.00000 -0.00004 -0.00004 2.07144 A12 2.07560 0.00000 0.00000 0.00005 0.00005 2.07565 A13 2.07082 0.00000 0.00000 -0.00001 -0.00001 2.07080 A14 2.12567 0.00001 0.00000 0.00008 0.00008 2.12575 A15 2.08669 -0.00001 0.00000 -0.00007 -0.00007 2.08662 A16 2.09227 0.00000 0.00000 0.00003 0.00003 2.09230 A17 2.05276 -0.00001 0.00000 -0.00005 -0.00005 2.05271 A18 2.13815 0.00000 0.00000 0.00002 0.00002 2.13817 A19 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A20 2.06644 0.00000 0.00000 0.00002 0.00002 2.06646 A21 2.09373 0.00000 0.00000 -0.00001 -0.00001 2.09372 A22 2.06959 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A23 2.11147 0.00000 0.00000 -0.00004 -0.00004 2.11143 A24 2.10114 0.00000 0.00000 0.00007 0.00007 2.10121 A25 1.95185 0.00000 0.00000 -0.00008 -0.00008 1.95177 A26 1.99563 0.00000 0.00000 0.00002 0.00002 1.99565 A27 1.85976 0.00000 0.00000 0.00002 0.00002 1.85978 A28 1.94753 0.00000 0.00000 0.00010 0.00010 1.94763 A29 1.84370 0.00000 0.00000 -0.00006 -0.00006 1.84364 A30 1.85355 0.00000 0.00000 -0.00002 -0.00002 1.85353 A31 1.90980 0.00000 0.00000 -0.00010 -0.00010 1.90971 A32 1.89278 0.00000 0.00000 0.00000 0.00000 1.89278 A33 1.89437 0.00000 0.00000 0.00008 0.00008 1.89445 A34 1.87329 0.00000 0.00000 0.00009 0.00009 1.87338 A35 1.99232 0.00000 0.00000 -0.00013 -0.00013 1.99219 A36 1.89907 0.00000 0.00000 0.00006 0.00006 1.89913 A37 1.92097 0.00000 0.00000 0.00016 0.00016 1.92113 A38 1.91425 0.00000 0.00000 -0.00005 -0.00005 1.91420 A39 1.92327 0.00000 0.00000 0.00001 0.00001 1.92327 A40 1.93322 0.00000 0.00000 0.00001 0.00001 1.93323 A41 1.90826 0.00000 0.00000 -0.00009 -0.00009 1.90816 A42 1.86315 0.00000 0.00000 -0.00005 -0.00005 1.86310 A43 1.97044 0.00000 0.00000 0.00007 0.00007 1.97051 A44 2.10207 0.00000 0.00000 -0.00004 -0.00004 2.10204 A45 1.85388 0.00000 0.00000 -0.00004 -0.00004 1.85384 A46 1.81894 0.00000 0.00000 0.00000 0.00000 1.81894 A47 1.84762 0.00000 0.00000 -0.00001 -0.00001 1.84761 A48 1.85365 0.00000 0.00000 0.00003 0.00003 1.85368 A49 1.98282 0.00000 0.00000 0.00002 0.00002 1.98284 A50 1.89295 0.00000 0.00000 -0.00002 -0.00002 1.89293 A51 1.73688 0.00000 0.00000 0.00003 0.00003 1.73692 A52 1.92545 0.00000 0.00000 -0.00001 -0.00001 1.92544 A53 1.90735 0.00000 0.00000 -0.00003 -0.00003 1.90733 A54 2.01358 0.00000 0.00000 0.00001 0.00001 2.01359 A55 1.91040 0.00000 0.00000 -0.00002 -0.00002 1.91038 A56 1.96113 0.00000 0.00000 -0.00002 -0.00002 1.96111 A57 1.95804 0.00000 0.00000 -0.00003 -0.00003 1.95801 A58 1.87058 0.00000 0.00000 0.00003 0.00003 1.87061 A59 1.88617 0.00000 0.00000 0.00002 0.00002 1.88619 A60 1.87396 0.00000 0.00000 0.00003 0.00003 1.87399 A61 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A62 1.93334 0.00000 0.00000 0.00001 0.00001 1.93335 A63 1.89915 0.00000 0.00000 -0.00001 -0.00001 1.89915 A64 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Job cpu time: 0 days 3 hours 4 minutes 2.3 seconds. File lengths (MBytes): RWF= 576 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 10 08:45:36 2017.