Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385255/Gau-25184.inp" -scrdir="/scratch/webmo-13362/385255/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25185. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C18H21O4N oxycodone ------------------- 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 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 N 10 B11 1 A10 2 D9 0 C 12 B12 10 A11 1 D10 0 C 8 B13 7 A12 6 D11 0 H 14 B14 8 A13 7 D12 0 H 14 B15 8 A14 7 D13 0 H 13 B16 14 A15 8 D14 0 H 13 B17 14 A16 8 D15 0 C 12 B18 10 A17 1 D16 0 H 19 B19 12 A18 10 D17 0 H 19 B20 12 A19 10 D18 0 H 19 B21 12 A20 10 D19 0 C 9 B22 10 A21 1 D20 0 C 23 B23 9 A22 10 D21 0 C 24 B24 23 A23 9 D22 0 C 8 B25 7 A24 6 D23 0 H 26 B26 8 A25 7 D24 0 O 6 B27 5 A26 4 D25 0 O 25 B28 26 A27 8 D26 0 H 24 B29 23 A28 9 D27 0 H 24 B30 23 A29 9 D28 0 H 23 B31 9 A30 10 D29 0 H 23 B32 9 A31 10 D30 0 O 9 B33 10 A32 1 D31 0 H 34 B34 9 A33 10 D32 0 O 5 B35 4 A34 3 D33 0 C 36 B36 5 A35 4 D34 0 H 37 B37 36 A36 5 D35 0 H 37 B38 36 A37 5 D36 0 H 37 B39 36 A38 5 D37 0 H 4 B40 3 A39 2 D38 0 H 3 B41 2 A40 7 D39 0 H 1 B42 2 A41 3 D40 0 H 1 B43 2 A42 3 D41 0 Variables: B1 1.51155 B2 1.34234 B3 1.34537 B4 1.35096 B5 1.34709 B6 1.33633 B7 1.50823 B8 1.52886 B9 1.54881 B10 1.11719 B11 1.47003 B12 1.45032 B13 1.5439 B14 1.116 B15 1.11537 B16 1.11693 B17 1.11427 B18 1.45686 B19 1.11469 B20 1.11496 B21 1.11469 B22 1.54116 B23 1.53474 B24 1.51865 B25 1.54778 B26 1.11628 B27 1.36521 B28 1.2112 B29 1.11451 B30 1.116 B31 1.11347 B32 1.11593 B33 1.41252 B34 0.94103 B35 1.37462 B36 1.41523 B37 1.11599 B38 1.11616 B39 1.11549 B40 1.10164 B41 1.10341 B42 1.11489 B43 1.11538 A1 123.41267 A2 120.93413 A3 122.9291 A4 115.55722 A5 121.02377 A6 109.46428 A7 107.07361 A8 110.76308 A9 108.87824 A10 104.56277 A11 115.61622 A12 110.62158 A13 109.91555 A14 109.82565 A15 108.17044 A16 111.76988 A17 111.85917 A18 110.63679 A19 111.13273 A20 110.85274 A21 115.21504 A22 110.53547 A23 111.31619 A24 96.05036 A25 112.92729 A26 126.90907 A27 121.62328 A28 111.12593 A29 109.74466 A30 111.91918 A31 109.76181 A32 109.05594 A33 107.62914 A34 125.68213 A35 118.70281 A36 110.3554 A37 110.27114 A38 107.78882 A39 116.45339 A40 119.23912 A41 108.31016 A42 109.94048 D1 174.88798 D2 -1.26482 D3 2.0631 D4 -0.03769 D5 179.15683 D6 148.77213 D7 172.11274 D8 161.99398 D9 -80.05903 D10 130.90075 D11 -90.60474 D12 27.8918 D13 144.02815 D14 156.771 D15 -88.18826 D16 -99.89039 D17 172.35731 D18 -67.07483 D19 54.02671 D20 53.39749 D21 -174.75492 D22 60.06242 D23 24.44838 D24 -153.33688 D25 -175.08383 D26 -150.97862 D27 -60.34944 D28 -178.59497 D29 -54.71504 D30 63.36166 D31 172.49446 D32 6.89823 D33 -176.86451 D34 3.83308 D35 -63.89869 D36 60.19713 D37 178.19121 D38 -178.83797 D39 -179.59443 D40 -67.12427 D41 48.33294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5115 estimate D2E/DX2 ! ! R2 R(1,10) 1.5488 estimate D2E/DX2 ! ! R3 R(1,43) 1.1149 estimate D2E/DX2 ! ! R4 R(1,44) 1.1154 estimate D2E/DX2 ! ! R5 R(2,3) 1.3423 estimate D2E/DX2 ! ! R6 R(2,7) 1.3376 estimate D2E/DX2 ! ! R7 R(3,4) 1.3454 estimate D2E/DX2 ! ! R8 R(3,42) 1.1034 estimate D2E/DX2 ! ! R9 R(4,5) 1.351 estimate D2E/DX2 ! ! R10 R(4,41) 1.1016 estimate D2E/DX2 ! ! R11 R(5,6) 1.3471 estimate D2E/DX2 ! ! R12 R(5,36) 1.3746 estimate D2E/DX2 ! ! R13 R(6,7) 1.3363 estimate D2E/DX2 ! ! R14 R(6,28) 1.3652 estimate D2E/DX2 ! ! R15 R(7,8) 1.5082 estimate D2E/DX2 ! ! R16 R(8,9) 1.5289 estimate D2E/DX2 ! ! R17 R(8,14) 1.5439 estimate D2E/DX2 ! ! R18 R(8,26) 1.5478 estimate D2E/DX2 ! ! R19 R(9,10) 1.5531 estimate D2E/DX2 ! ! R20 R(9,23) 1.5412 estimate D2E/DX2 ! ! R21 R(9,34) 1.4125 estimate D2E/DX2 ! ! R22 R(10,11) 1.1172 estimate D2E/DX2 ! ! R23 R(10,12) 1.47 estimate D2E/DX2 ! ! R24 R(12,13) 1.4503 estimate D2E/DX2 ! ! R25 R(12,19) 1.4569 estimate D2E/DX2 ! ! R26 R(13,14) 1.5375 estimate D2E/DX2 ! ! R27 R(13,17) 1.1169 estimate D2E/DX2 ! ! R28 R(13,18) 1.1143 estimate D2E/DX2 ! ! R29 R(14,15) 1.116 estimate D2E/DX2 ! ! R30 R(14,16) 1.1154 estimate D2E/DX2 ! ! R31 R(19,20) 1.1147 estimate D2E/DX2 ! ! R32 R(19,21) 1.115 estimate D2E/DX2 ! ! R33 R(19,22) 1.1147 estimate D2E/DX2 ! ! R34 R(23,24) 1.5347 estimate D2E/DX2 ! ! R35 R(23,32) 1.1135 estimate D2E/DX2 ! ! R36 R(23,33) 1.1159 estimate D2E/DX2 ! ! R37 R(24,25) 1.5186 estimate D2E/DX2 ! ! R38 R(24,30) 1.1145 estimate D2E/DX2 ! ! R39 R(24,31) 1.116 estimate D2E/DX2 ! ! R40 R(25,26) 1.5305 estimate D2E/DX2 ! ! R41 R(25,29) 1.2112 estimate D2E/DX2 ! ! R42 R(26,27) 1.1163 estimate D2E/DX2 ! ! R43 R(26,28) 1.4335 estimate D2E/DX2 ! ! R44 R(34,35) 0.941 estimate D2E/DX2 ! ! R45 R(36,37) 1.4152 estimate D2E/DX2 ! ! R46 R(37,38) 1.116 estimate D2E/DX2 ! ! R47 R(37,39) 1.1162 estimate D2E/DX2 ! ! R48 R(37,40) 1.1155 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.7631 estimate D2E/DX2 ! ! A2 A(2,1,43) 108.3102 estimate D2E/DX2 ! ! A3 A(2,1,44) 109.9405 estimate D2E/DX2 ! ! A4 A(10,1,43) 110.0404 estimate D2E/DX2 ! ! A5 A(10,1,44) 111.5814 estimate D2E/DX2 ! ! A6 A(43,1,44) 106.0494 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.4127 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.5534 estimate D2E/DX2 ! ! A9 A(3,2,7) 115.9387 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9341 estimate D2E/DX2 ! ! A11 A(2,3,42) 119.2391 estimate D2E/DX2 ! ! A12 A(4,3,42) 119.7973 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.9291 estimate D2E/DX2 ! ! A14 A(3,4,41) 116.4534 estimate D2E/DX2 ! ! A15 A(5,4,41) 120.5726 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.5572 estimate D2E/DX2 ! ! A17 A(4,5,36) 125.6821 estimate D2E/DX2 ! ! A18 A(6,5,36) 118.7523 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.0238 estimate D2E/DX2 ! ! A20 A(5,6,28) 126.9091 estimate D2E/DX2 ! ! A21 A(7,6,28) 111.909 estimate D2E/DX2 ! ! A22 A(2,7,6) 123.5089 estimate D2E/DX2 ! ! A23 A(2,7,8) 126.9892 estimate D2E/DX2 ! ! A24 A(6,7,8) 109.4643 estimate D2E/DX2 ! ! A25 A(7,8,9) 107.0736 estimate D2E/DX2 ! ! A26 A(7,8,14) 110.6216 estimate D2E/DX2 ! ! A27 A(7,8,26) 96.0504 estimate D2E/DX2 ! ! A28 A(9,8,14) 110.6302 estimate D2E/DX2 ! ! A29 A(9,8,26) 120.3359 estimate D2E/DX2 ! ! A30 A(14,8,26) 110.9158 estimate D2E/DX2 ! ! A31 A(8,9,10) 105.2983 estimate D2E/DX2 ! ! A32 A(8,9,23) 111.0907 estimate D2E/DX2 ! ! A33 A(8,9,34) 110.1116 estimate D2E/DX2 ! ! A34 A(10,9,23) 115.215 estimate D2E/DX2 ! ! A35 A(10,9,34) 109.0559 estimate D2E/DX2 ! ! A36 A(23,9,34) 106.0665 estimate D2E/DX2 ! ! A37 A(1,10,9) 111.277 estimate D2E/DX2 ! ! A38 A(1,10,11) 108.8782 estimate D2E/DX2 ! ! A39 A(1,10,12) 104.5628 estimate D2E/DX2 ! ! A40 A(9,10,11) 107.0343 estimate D2E/DX2 ! ! A41 A(9,10,12) 114.6589 estimate D2E/DX2 ! ! A42 A(11,10,12) 110.3554 estimate D2E/DX2 ! ! A43 A(10,12,13) 115.6162 estimate D2E/DX2 ! ! A44 A(10,12,19) 111.8592 estimate D2E/DX2 ! ! A45 A(13,12,19) 111.596 estimate D2E/DX2 ! ! A46 A(12,13,14) 111.5625 estimate D2E/DX2 ! ! A47 A(12,13,17) 109.5648 estimate D2E/DX2 ! ! A48 A(12,13,18) 110.5763 estimate D2E/DX2 ! ! A49 A(14,13,17) 108.1704 estimate D2E/DX2 ! ! A50 A(14,13,18) 111.7699 estimate D2E/DX2 ! ! A51 A(17,13,18) 104.9406 estimate D2E/DX2 ! ! A52 A(8,14,13) 113.6886 estimate D2E/DX2 ! ! A53 A(8,14,15) 109.9156 estimate D2E/DX2 ! ! A54 A(8,14,16) 109.8256 estimate D2E/DX2 ! ! A55 A(13,14,15) 110.3281 estimate D2E/DX2 ! ! A56 A(13,14,16) 106.8434 estimate D2E/DX2 ! ! A57 A(15,14,16) 105.9076 estimate D2E/DX2 ! ! A58 A(12,19,20) 110.6368 estimate D2E/DX2 ! ! A59 A(12,19,21) 111.1327 estimate D2E/DX2 ! ! A60 A(12,19,22) 110.8527 estimate D2E/DX2 ! ! A61 A(20,19,21) 108.4727 estimate D2E/DX2 ! ! A62 A(20,19,22) 106.8316 estimate D2E/DX2 ! ! A63 A(21,19,22) 108.7791 estimate D2E/DX2 ! ! A64 A(9,23,24) 110.5355 estimate D2E/DX2 ! ! A65 A(9,23,32) 111.9192 estimate D2E/DX2 ! ! A66 A(9,23,33) 109.7618 estimate D2E/DX2 ! ! A67 A(24,23,32) 107.6953 estimate D2E/DX2 ! ! A68 A(24,23,33) 110.2974 estimate D2E/DX2 ! ! A69 A(32,23,33) 106.5409 estimate D2E/DX2 ! ! A70 A(23,24,25) 111.3162 estimate D2E/DX2 ! ! A71 A(23,24,30) 111.1259 estimate D2E/DX2 ! ! A72 A(23,24,31) 109.7447 estimate D2E/DX2 ! ! A73 A(25,24,30) 107.9911 estimate D2E/DX2 ! ! A74 A(25,24,31) 109.4677 estimate D2E/DX2 ! ! A75 A(30,24,31) 107.0814 estimate D2E/DX2 ! ! A76 A(24,25,26) 117.9328 estimate D2E/DX2 ! ! A77 A(24,25,29) 120.4179 estimate D2E/DX2 ! ! A78 A(26,25,29) 121.6233 estimate D2E/DX2 ! ! A79 A(8,26,25) 113.1445 estimate D2E/DX2 ! ! A80 A(8,26,27) 112.9273 estimate D2E/DX2 ! ! A81 A(8,26,28) 104.3872 estimate D2E/DX2 ! ! A82 A(25,26,27) 105.5993 estimate D2E/DX2 ! ! A83 A(25,26,28) 111.596 estimate D2E/DX2 ! ! A84 A(27,26,28) 109.2709 estimate D2E/DX2 ! ! A85 A(6,28,26) 104.6116 estimate D2E/DX2 ! ! A86 A(9,34,35) 107.6291 estimate D2E/DX2 ! ! A87 A(5,36,37) 118.7028 estimate D2E/DX2 ! ! A88 A(36,37,38) 110.3554 estimate D2E/DX2 ! ! A89 A(36,37,39) 110.2711 estimate D2E/DX2 ! ! A90 A(36,37,40) 107.7888 estimate D2E/DX2 ! ! A91 A(38,37,39) 111.8702 estimate D2E/DX2 ! ! A92 A(38,37,40) 108.1559 estimate D2E/DX2 ! ! A93 A(39,37,40) 108.2648 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 172.1127 estimate D2E/DX2 ! ! D2 D(10,1,2,7) -11.583 estimate D2E/DX2 ! ! D3 D(43,1,2,3) -67.1243 estimate D2E/DX2 ! ! D4 D(43,1,2,7) 109.18 estimate D2E/DX2 ! ! D5 D(44,1,2,3) 48.3329 estimate D2E/DX2 ! ! D6 D(44,1,2,7) -135.3628 estimate D2E/DX2 ! ! D7 D(2,1,10,9) 44.2573 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 161.994 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -80.059 estimate D2E/DX2 ! ! D10 D(43,1,10,9) -75.4738 estimate D2E/DX2 ! ! D11 D(43,1,10,11) 42.2629 estimate D2E/DX2 ! ! D12 D(43,1,10,12) 160.2099 estimate D2E/DX2 ! ! D13 D(44,1,10,9) 167.0903 estimate D2E/DX2 ! ! D14 D(44,1,10,11) -75.173 estimate D2E/DX2 ! ! D15 D(44,1,10,12) 42.774 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 174.888 estimate D2E/DX2 ! ! D17 D(1,2,3,42) -3.1333 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -1.5731 estimate D2E/DX2 ! ! D19 D(7,2,3,42) -179.5944 estimate D2E/DX2 ! ! D20 D(1,2,7,6) -172.9038 estimate D2E/DX2 ! ! D21 D(1,2,7,8) 4.6282 estimate D2E/DX2 ! ! D22 D(3,2,7,6) 3.666 estimate D2E/DX2 ! ! D23 D(3,2,7,8) -178.802 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -1.2648 estimate D2E/DX2 ! ! D25 D(2,3,4,41) -178.838 estimate D2E/DX2 ! ! D26 D(42,3,4,5) 176.7455 estimate D2E/DX2 ! ! D27 D(42,3,4,41) -0.8276 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 2.0631 estimate D2E/DX2 ! ! D29 D(3,4,5,36) -176.8645 estimate D2E/DX2 ! ! D30 D(41,4,5,6) 179.5395 estimate D2E/DX2 ! ! D31 D(41,4,5,36) 0.6119 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.0377 estimate D2E/DX2 ! ! D33 D(4,5,6,28) -175.0838 estimate D2E/DX2 ! ! D34 D(36,5,6,7) 178.9688 estimate D2E/DX2 ! ! D35 D(36,5,6,28) 3.9226 estimate D2E/DX2 ! ! D36 D(4,5,36,37) 3.8331 estimate D2E/DX2 ! ! D37 D(6,5,36,37) -175.0634 estimate D2E/DX2 ! ! D38 D(5,6,7,2) -2.9338 estimate D2E/DX2 ! ! D39 D(5,6,7,8) 179.1568 estimate D2E/DX2 ! ! D40 D(28,6,7,2) 172.7982 estimate D2E/DX2 ! ! D41 D(28,6,7,8) -5.1112 estimate D2E/DX2 ! ! D42 D(5,6,28,26) 156.3859 estimate D2E/DX2 ! ! D43 D(7,6,28,26) -19.0392 estimate D2E/DX2 ! ! D44 D(2,7,8,9) -29.0455 estimate D2E/DX2 ! ! D45 D(2,7,8,14) 91.5777 estimate D2E/DX2 ! ! D46 D(2,7,8,26) -153.3692 estimate D2E/DX2 ! ! D47 D(6,7,8,9) 148.7721 estimate D2E/DX2 ! ! D48 D(6,7,8,14) -90.6047 estimate D2E/DX2 ! ! D49 D(6,7,8,26) 24.4484 estimate D2E/DX2 ! ! D50 D(7,8,9,10) 57.3933 estimate D2E/DX2 ! ! D51 D(7,8,9,23) -67.9782 estimate D2E/DX2 ! ! D52 D(7,8,9,34) 174.8209 estimate D2E/DX2 ! ! D53 D(14,8,9,10) -63.2244 estimate D2E/DX2 ! ! D54 D(14,8,9,23) 171.4042 estimate D2E/DX2 ! ! D55 D(14,8,9,34) 54.2032 estimate D2E/DX2 ! ! D56 D(26,8,9,10) 165.3012 estimate D2E/DX2 ! ! D57 D(26,8,9,23) 39.9297 estimate D2E/DX2 ! ! D58 D(26,8,9,34) -77.2712 estimate D2E/DX2 ! ! D59 D(7,8,14,13) -96.3332 estimate D2E/DX2 ! ! D60 D(7,8,14,15) 27.8918 estimate D2E/DX2 ! ! D61 D(7,8,14,16) 144.0281 estimate D2E/DX2 ! ! D62 D(9,8,14,13) 22.1477 estimate D2E/DX2 ! ! D63 D(9,8,14,15) 146.3726 estimate D2E/DX2 ! ! D64 D(9,8,14,16) -97.491 estimate D2E/DX2 ! ! D65 D(26,8,14,13) 158.3368 estimate D2E/DX2 ! ! D66 D(26,8,14,15) -77.4383 estimate D2E/DX2 ! ! D67 D(26,8,14,16) 38.6981 estimate D2E/DX2 ! ! D68 D(7,8,26,25) 86.7732 estimate D2E/DX2 ! ! D69 D(7,8,26,27) -153.3369 estimate D2E/DX2 ! ! D70 D(7,8,26,28) -34.7528 estimate D2E/DX2 ! ! D71 D(9,8,26,25) -27.0621 estimate D2E/DX2 ! ! D72 D(9,8,26,27) 92.8278 estimate D2E/DX2 ! ! D73 D(9,8,26,28) -148.5881 estimate D2E/DX2 ! ! D74 D(14,8,26,25) -158.4137 estimate D2E/DX2 ! ! D75 D(14,8,26,27) -38.5238 estimate D2E/DX2 ! ! D76 D(14,8,26,28) 80.0603 estimate D2E/DX2 ! ! D77 D(8,9,10,1) -69.3651 estimate D2E/DX2 ! ! D78 D(8,9,10,11) 171.788 estimate D2E/DX2 ! ! D79 D(8,9,10,12) 49.0387 estimate D2E/DX2 ! ! D80 D(23,9,10,1) 53.3975 estimate D2E/DX2 ! ! D81 D(23,9,10,11) -65.4494 estimate D2E/DX2 ! ! D82 D(23,9,10,12) 171.8014 estimate D2E/DX2 ! ! D83 D(34,9,10,1) 172.4945 estimate D2E/DX2 ! ! D84 D(34,9,10,11) 53.6475 estimate D2E/DX2 ! ! D85 D(34,9,10,12) -69.1017 estimate D2E/DX2 ! ! D86 D(8,9,23,24) -55.1391 estimate D2E/DX2 ! ! D87 D(8,9,23,32) 64.9007 estimate D2E/DX2 ! ! D88 D(8,9,23,33) -177.0225 estimate D2E/DX2 ! ! D89 D(10,9,23,24) -174.7549 estimate D2E/DX2 ! ! D90 D(10,9,23,32) -54.715 estimate D2E/DX2 ! ! D91 D(10,9,23,33) 63.3617 estimate D2E/DX2 ! ! D92 D(34,9,23,24) 64.5038 estimate D2E/DX2 ! ! D93 D(34,9,23,32) -175.4563 estimate D2E/DX2 ! ! D94 D(34,9,23,33) -57.3796 estimate D2E/DX2 ! ! D95 D(8,9,34,35) -108.1734 estimate D2E/DX2 ! ! D96 D(10,9,34,35) 6.8982 estimate D2E/DX2 ! ! D97 D(23,9,34,35) 131.5452 estimate D2E/DX2 ! ! D98 D(1,10,12,13) 130.9007 estimate D2E/DX2 ! ! D99 D(1,10,12,19) -99.8904 estimate D2E/DX2 ! ! D100 D(9,10,12,13) 8.7732 estimate D2E/DX2 ! ! D101 D(9,10,12,19) 137.9821 estimate D2E/DX2 ! ! D102 D(11,10,12,13) -112.1663 estimate D2E/DX2 ! ! D103 D(11,10,12,19) 17.0426 estimate D2E/DX2 ! ! D104 D(10,12,13,14) -52.9524 estimate D2E/DX2 ! ! D105 D(10,12,13,17) -172.7077 estimate D2E/DX2 ! ! D106 D(10,12,13,18) 72.0989 estimate D2E/DX2 ! ! D107 D(19,12,13,14) 177.7105 estimate D2E/DX2 ! ! D108 D(19,12,13,17) 57.9552 estimate D2E/DX2 ! ! D109 D(19,12,13,18) -57.2382 estimate D2E/DX2 ! ! D110 D(10,12,19,20) 172.3573 estimate D2E/DX2 ! ! D111 D(10,12,19,21) -67.0748 estimate D2E/DX2 ! ! D112 D(10,12,19,22) 54.0267 estimate D2E/DX2 ! ! D113 D(13,12,19,20) -56.3577 estimate D2E/DX2 ! ! D114 D(13,12,19,21) 64.2102 estimate D2E/DX2 ! ! D115 D(13,12,19,22) -174.6883 estimate D2E/DX2 ! ! D116 D(12,13,14,8) 36.1958 estimate D2E/DX2 ! ! D117 D(12,13,14,15) -87.806 estimate D2E/DX2 ! ! D118 D(12,13,14,16) 157.514 estimate D2E/DX2 ! ! D119 D(17,13,14,8) 156.771 estimate D2E/DX2 ! ! D120 D(17,13,14,15) 32.7692 estimate D2E/DX2 ! ! D121 D(17,13,14,16) -81.9108 estimate D2E/DX2 ! ! D122 D(18,13,14,8) -88.1883 estimate D2E/DX2 ! ! D123 D(18,13,14,15) 147.8099 estimate D2E/DX2 ! ! D124 D(18,13,14,16) 33.1299 estimate D2E/DX2 ! ! D125 D(9,23,24,25) 60.0624 estimate D2E/DX2 ! ! D126 D(9,23,24,30) -60.3494 estimate D2E/DX2 ! ! D127 D(9,23,24,31) -178.595 estimate D2E/DX2 ! ! D128 D(32,23,24,25) -62.4811 estimate D2E/DX2 ! ! D129 D(32,23,24,30) 177.1071 estimate D2E/DX2 ! ! D130 D(32,23,24,31) 58.8615 estimate D2E/DX2 ! ! D131 D(33,23,24,25) -178.37 estimate D2E/DX2 ! ! D132 D(33,23,24,30) 61.2181 estimate D2E/DX2 ! ! D133 D(33,23,24,31) -57.0274 estimate D2E/DX2 ! ! D134 D(23,24,25,26) -48.522 estimate D2E/DX2 ! ! D135 D(23,24,25,29) 133.3051 estimate D2E/DX2 ! ! D136 D(30,24,25,26) 73.72 estimate D2E/DX2 ! ! D137 D(30,24,25,29) -104.453 estimate D2E/DX2 ! ! D138 D(31,24,25,26) -170.0261 estimate D2E/DX2 ! ! D139 D(31,24,25,29) 11.801 estimate D2E/DX2 ! ! D140 D(24,25,26,8) 30.8717 estimate D2E/DX2 ! ! D141 D(24,25,26,27) -93.1291 estimate D2E/DX2 ! ! D142 D(24,25,26,28) 148.2479 estimate D2E/DX2 ! ! D143 D(29,25,26,8) -150.9786 estimate D2E/DX2 ! ! D144 D(29,25,26,27) 85.0206 estimate D2E/DX2 ! ! D145 D(29,25,26,28) -33.6025 estimate D2E/DX2 ! ! D146 D(8,26,28,6) 34.4786 estimate D2E/DX2 ! ! D147 D(25,26,28,6) -88.0659 estimate D2E/DX2 ! ! D148 D(27,26,28,6) 155.5251 estimate D2E/DX2 ! ! D149 D(5,36,37,38) -63.8987 estimate D2E/DX2 ! ! D150 D(5,36,37,39) 60.1971 estimate D2E/DX2 ! ! D151 D(5,36,37,40) 178.1912 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 1.511547 3 6 0 1.120487 0.000000 2.250727 4 6 0 1.064833 0.102826 3.591010 5 6 0 -0.095623 0.235809 4.269793 6 6 0 -1.213728 0.216331 3.518724 7 6 0 -1.149511 0.074249 2.191518 8 6 0 -2.544739 0.066961 1.618762 9 6 0 -2.459112 0.678995 0.220376 10 6 0 -1.434518 -0.198731 -0.549059 11 1 0 -1.461141 0.127468 -1.617235 12 7 0 -1.670808 -1.646292 -0.450421 13 6 0 -2.920548 -2.036545 0.173496 14 6 0 -3.096510 -1.373306 1.549336 15 1 0 -2.626151 -1.999336 2.344514 16 1 0 -4.189977 -1.370508 1.769291 17 1 0 -2.937546 -3.144208 0.316059 18 1 0 -3.779804 -1.820653 -0.502278 19 6 0 -1.478273 -2.315757 -1.729952 20 1 0 -1.526338 -3.422436 -1.605472 21 1 0 -2.257889 -2.008801 -2.465553 22 1 0 -0.473846 -2.081857 -2.152978 23 6 0 -2.115172 2.179582 0.291881 24 6 0 -3.122774 2.921089 1.180888 25 6 0 -3.118071 2.372369 2.596931 26 6 0 -3.201119 0.854850 2.778078 27 1 0 -4.286933 0.626002 2.899417 28 8 0 -2.493163 0.423572 3.947540 29 8 0 -3.083577 3.124277 3.545850 30 1 0 -4.158063 2.827609 0.778922 31 1 0 -2.876704 4.009395 1.202908 32 1 0 -1.099477 2.353577 0.713668 33 1 0 -2.111439 2.615193 -0.735513 34 8 0 -3.713375 0.595689 -0.423896 35 1 0 -3.644165 -0.056010 -1.099194 36 8 0 -0.214728 0.405931 5.628632 37 6 0 0.962703 0.532325 6.403592 38 1 0 1.562817 -0.407271 6.353971 39 1 0 1.551650 1.419919 6.070222 40 1 0 0.656960 0.693887 7.464126 41 1 0 2.029578 0.115089 4.122742 42 1 0 2.099775 -0.052628 1.745026 43 1 0 0.411453 0.975197 -0.350255 44 1 0 0.697053 -0.783261 -0.380395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511547 0.000000 3 C 2.514212 1.342341 0.000000 4 C 3.746971 2.338506 1.345373 0.000000 5 C 4.277368 2.769958 2.368788 1.350959 0.000000 6 C 3.728452 2.355567 2.665178 2.282532 1.347086 7 C 2.475811 1.337628 2.271983 2.619678 2.335809 8 C 3.016716 2.547877 3.719912 4.113400 3.613121 9 C 2.560631 2.859264 4.170958 4.910329 4.709593 10 C 1.548807 2.518617 3.795570 4.845396 5.020239 11 H 2.183262 3.455497 4.652116 5.788521 6.044293 12 N 2.388463 3.057973 4.218745 5.184237 5.320144 13 C 3.564718 3.803616 4.979193 5.669177 5.470232 14 C 3.724888 3.387591 4.490099 4.864584 4.358378 15 H 4.048550 3.404093 4.247756 4.426760 3.886662 16 H 4.750220 4.415952 5.505552 5.753469 5.059298 17 H 4.314524 4.465917 5.486038 6.106355 5.927314 18 H 4.225397 4.653728 5.908186 6.627616 6.369842 19 C 3.246653 4.249157 5.287919 6.374133 6.664769 20 H 4.076802 4.874277 5.795603 6.793015 7.067420 21 H 3.900294 4.995064 6.139381 7.223670 7.421492 22 H 3.032156 4.241155 5.125294 6.335121 6.838611 23 C 3.051184 3.272937 4.365449 5.030865 4.866273 24 C 4.436099 4.288801 5.261424 5.593510 5.090747 25 C 4.700484 4.065533 4.869637 4.861657 4.061840 26 C 4.323847 3.547116 4.436794 4.407352 3.500361 27 H 5.213088 4.549270 5.482049 5.421569 4.426879 28 O 4.688107 3.511316 4.014605 3.590172 2.426376 29 O 5.642925 4.838175 5.395609 5.132301 4.218436 30 H 5.088377 5.081496 6.166415 6.527705 5.950380 31 H 5.079140 4.944283 5.757665 6.041525 5.601798 32 H 2.693974 2.717496 3.581915 4.246082 4.258953 33 H 3.440696 4.043103 5.118809 5.926170 5.897293 34 O 3.784665 4.229650 5.556498 6.260484 5.937032 35 H 3.806745 4.483196 5.824690 6.648151 6.442307 36 O 5.647334 4.142617 3.654835 2.425088 1.374617 37 C 6.497396 5.014207 4.189815 2.847019 2.400224 38 H 6.556006 5.104639 4.147064 2.853444 2.740032 39 H 6.424281 5.020489 4.097635 2.849249 2.712411 40 H 7.525042 6.028787 5.279760 3.939130 3.313606 41 H 4.596676 3.309195 2.084258 1.101645 2.133701 42 H 2.730740 2.113371 1.103408 2.122010 3.358186 43 H 1.114891 2.141637 2.866853 4.089194 4.706237 44 H 1.115384 2.163059 2.777697 4.085642 4.826084 6 7 8 9 10 6 C 0.000000 7 C 1.336333 0.000000 8 C 2.324598 1.508232 0.000000 9 C 3.555860 2.442575 1.528857 0.000000 10 C 4.094860 2.768847 2.450027 1.553134 0.000000 11 H 5.142683 3.821852 3.413140 2.162624 1.117191 12 N 4.408220 3.195600 2.824980 2.545261 1.470032 13 C 4.379410 3.415324 2.579683 2.754865 2.471423 14 C 3.154410 2.509705 1.543905 2.526728 2.923202 15 H 2.878001 2.550221 2.191558 3.422473 3.610392 16 H 3.799557 3.392644 2.189928 3.097660 3.786867 17 H 4.951952 4.131934 3.487540 3.854210 3.418092 18 H 5.186762 4.214930 3.096334 2.917996 2.851874 19 C 5.833528 4.604144 4.246008 3.705991 2.424505 20 H 6.292514 5.175513 4.858880 4.585360 3.393628 21 H 6.469393 5.220719 4.590501 3.805122 2.761746 22 H 6.164194 4.896934 4.809578 4.146853 2.653603 23 C 3.883230 2.995589 2.531464 1.541158 2.612822 24 C 4.052857 3.608273 2.944809 2.527848 3.946669 25 C 3.020716 3.053022 2.569130 2.991614 4.397972 26 C 2.214946 2.272110 1.547778 2.668959 3.911617 27 H 3.161639 3.263275 2.233347 3.243609 4.550652 28 O 1.365206 2.238535 2.356488 3.736061 4.661265 29 O 3.457343 3.857135 3.653928 4.174702 5.525401 30 H 4.795248 4.315994 3.305953 2.795523 4.282518 31 H 4.745084 4.409752 3.978180 3.497330 4.780963 32 H 3.528344 2.716961 2.852471 2.212729 2.867230 33 H 4.965778 3.993646 3.496262 2.187112 2.900199 34 O 4.683631 3.699417 2.411994 1.412516 2.416600 35 H 5.225549 4.131471 2.934475 1.919856 2.281569 36 O 2.342149 3.577371 4.650044 5.861831 6.325928 37 C 3.627557 4.734221 5.950908 7.068415 7.390566 38 H 4.017052 4.991453 6.286423 7.414639 7.528568 39 H 3.950454 4.914412 6.198903 7.131331 7.439900 40 H 4.392463 5.607823 6.694191 7.885559 8.329597 41 H 3.300624 3.719933 5.215037 5.974511 5.824446 42 H 3.767976 3.282273 4.647769 4.862436 4.216089 43 H 4.264515 3.115915 3.666196 2.941682 2.196643 44 H 4.455715 3.280223 3.902400 3.529943 2.216691 11 12 13 14 15 11 H 0.000000 12 N 2.133457 0.000000 13 C 3.165366 1.450318 0.000000 14 C 3.867031 2.471069 1.537460 0.000000 15 H 4.644997 2.974724 2.191203 1.116001 0.000000 16 H 4.599895 3.368886 2.145138 1.115373 1.780972 17 H 4.076918 2.106151 1.116929 2.163870 2.349963 18 H 3.227151 2.116827 1.114272 2.208196 3.076860 19 C 2.445884 1.456864 2.404420 3.776326 4.244881 20 H 3.550522 2.123605 2.651272 4.076418 4.340183 21 H 2.432714 2.129984 2.721115 4.150479 4.824152 22 H 2.478485 2.126296 3.376520 4.592118 4.986648 23 C 2.878134 3.922471 4.293992 3.894513 4.683776 24 C 4.288920 5.062642 5.062990 4.310252 5.080476 25 C 5.054127 5.246958 5.034935 3.889473 4.406530 26 C 4.782822 4.361281 3.901632 2.546651 2.943628 27 H 5.351054 4.819631 4.048062 2.690178 3.155711 28 O 5.667404 4.929774 4.525289 3.056825 2.908241 29 O 6.186325 6.381569 6.167125 4.920822 5.282410 30 H 4.506187 5.264363 5.055490 4.400923 5.300683 31 H 5.002638 6.014522 6.133107 5.398315 6.121347 32 H 3.243374 4.204816 4.783436 4.310005 4.892672 33 H 2.718290 4.293680 4.808287 4.700960 5.571837 34 O 2.591495 3.033029 2.813203 2.855015 3.947189 35 H 2.251139 2.616112 2.462901 3.008307 4.083135 36 O 7.357559 6.579261 6.560919 5.301982 4.731353 37 C 8.388838 7.658933 7.777713 6.608513 5.980410 38 H 8.542271 7.634871 7.807263 6.762179 6.013142 39 H 8.357293 7.893331 8.168174 7.060164 6.559438 40 H 9.342286 8.575256 8.567795 7.303873 6.651519 41 H 6.718081 6.140777 6.688035 5.925750 5.413751 42 H 4.900751 4.645111 5.622213 5.365060 5.146206 43 H 2.414641 3.349336 4.521851 4.629225 5.033554 44 H 2.648963 2.521208 3.868404 4.296876 4.466279 16 17 18 19 20 16 H 0.000000 17 H 2.612753 0.000000 18 H 2.351786 1.769427 0.000000 19 C 4.526758 2.646124 2.655063 0.000000 20 H 4.763864 2.400250 2.976719 1.114694 0.000000 21 H 4.698327 3.080332 2.491199 1.114958 1.809218 22 H 5.449756 3.646170 3.704376 1.114690 1.790155 23 C 4.369290 5.386986 4.404948 4.970063 5.943843 24 C 4.461271 6.129442 5.074332 6.213045 7.110043 25 C 3.980339 5.972234 5.255894 6.587062 7.333046 26 C 2.635851 4.703559 4.272461 5.774365 6.349455 27 H 2.296222 4.765403 4.220761 6.162270 6.656181 28 O 3.292821 5.110204 5.147122 6.384970 6.823669 29 O 4.958162 7.053139 6.428406 7.746293 8.474701 30 H 4.313471 6.112814 4.836413 6.319014 7.188489 31 H 5.566761 7.208622 6.141067 7.110895 8.058697 32 H 4.953215 5.810528 5.107531 5.283697 6.238826 33 H 5.145889 5.912610 4.744952 5.069919 6.127979 34 O 2.983814 3.890536 2.418526 3.895894 4.724890 35 H 3.202190 3.469757 1.867799 3.193024 4.009281 36 O 5.818321 6.945549 7.433404 7.946879 8.289087 37 C 7.186629 8.110912 8.701662 8.956812 9.272570 38 H 7.419014 8.012520 8.806214 8.845358 9.054658 39 H 7.697453 8.607818 9.062200 9.163975 9.583251 40 H 7.757943 8.873912 9.458931 9.906980 10.196495 41 H 6.813853 7.055932 7.673775 7.243483 7.613872 42 H 6.426382 6.080660 6.538023 5.477194 5.977469 43 H 5.582828 5.350633 5.040489 4.037946 4.966868 44 H 5.371133 4.389696 4.597096 2.983604 3.661902 21 22 23 24 25 21 H 0.000000 22 H 1.812692 0.000000 23 C 5.016608 5.179879 0.000000 24 C 6.192606 6.569699 1.534741 0.000000 25 C 6.750060 7.028064 2.521157 1.518648 0.000000 26 C 6.048623 6.354335 3.019167 2.612756 1.530547 27 H 6.312060 6.884680 3.732211 3.094516 2.123095 28 O 6.862911 6.897183 4.073118 3.779995 2.452032 29 O 7.947780 8.148077 3.524000 2.373998 1.211199 30 H 6.126022 6.802378 2.197851 1.114512 2.143358 31 H 7.075254 7.357924 2.181311 1.115996 2.163657 32 H 5.520843 5.318096 1.113471 2.152695 2.760752 33 H 4.939212 5.172349 1.115933 2.188370 3.489620 34 O 3.615270 4.544615 2.361208 2.886455 3.554768 35 H 2.757189 3.907102 3.044795 3.785992 4.453666 36 O 8.690297 8.173719 5.936198 5.879216 4.635460 37 C 9.771963 9.061595 7.038451 7.047975 5.876151 38 H 9.744059 8.906201 7.547738 7.732628 6.614564 39 H 9.956313 9.164392 6.885630 6.928877 5.897220 40 H 10.695765 10.073339 7.831546 7.663282 6.384179 41 H 8.142414 7.104812 6.009708 6.563145 5.824234 42 H 6.367482 5.092714 4.985998 6.036246 5.816551 43 H 4.528147 3.657751 2.871709 4.315281 4.805781 44 H 3.818575 2.489860 4.139928 5.545349 5.777339 26 27 28 29 30 26 C 0.000000 27 H 1.116282 0.000000 28 O 1.433473 2.087378 0.000000 29 O 2.398664 2.847335 2.793519 0.000000 30 H 2.967178 3.059442 4.311778 2.983023 0.000000 31 H 3.540841 4.039088 4.531912 2.513087 1.793952 32 H 3.305279 4.233425 4.015620 3.542864 3.095790 33 H 4.078177 4.679996 5.184582 4.419761 2.554858 34 O 3.253030 3.372580 4.541805 4.748608 2.574099 35 H 4.007392 4.106967 5.198493 5.657289 3.479464 36 O 4.152797 4.907127 2.831546 4.467402 6.703291 37 C 5.530442 6.312424 4.241112 5.590821 7.945281 38 H 6.088928 6.871766 4.788756 6.476600 8.618242 39 H 5.809159 6.691290 4.675361 5.546405 7.910769 40 H 6.072045 6.729283 4.728924 5.937280 8.510533 41 H 5.451198 6.454135 4.536634 5.960903 7.538289 42 H 5.476330 6.525580 5.115947 6.340570 6.956268 43 H 4.780337 5.723385 5.216524 5.658039 5.058354 44 H 5.277794 6.130522 5.510440 6.706520 6.160727 31 32 33 34 35 31 H 0.000000 32 H 2.477827 0.000000 33 H 2.507370 1.786795 0.000000 34 O 3.872970 3.349132 2.596478 0.000000 35 H 4.734573 3.945633 3.101103 0.941026 0.000000 36 O 6.297468 5.360315 6.998620 6.993542 7.565585 37 C 7.340175 6.320188 8.047080 8.275525 8.823898 38 H 8.108621 6.820785 8.537929 8.647752 9.098666 39 H 7.071524 6.049203 7.820801 8.400798 8.976379 40 H 7.917210 7.169960 8.865073 9.018335 9.612100 41 H 6.911053 5.140389 6.855741 7.340599 7.712927 42 H 6.446647 4.133852 5.568183 6.238369 6.409559 43 H 4.736100 2.305379 3.033643 4.142904 4.251157 44 H 6.184508 3.776804 4.423034 4.621177 4.460016 36 37 38 39 40 36 O 0.000000 37 C 1.415232 0.000000 38 H 2.084965 1.115993 0.000000 39 H 2.084050 1.116161 1.849125 0.000000 40 H 2.052266 1.115489 1.807089 1.808469 0.000000 41 H 2.718309 2.552369 2.338613 2.392421 3.658407 42 H 4.544182 4.830873 4.653651 4.601756 5.945343 43 H 6.038481 6.790763 6.941434 6.536081 7.823296 44 H 6.193054 6.915476 6.800191 6.869847 7.982486 41 42 43 44 41 H 0.000000 42 H 2.384657 0.000000 43 H 4.833820 2.880462 0.000000 44 H 4.781307 2.649315 1.781756 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.202325 -1.524149 -1.519819 2 6 0 0.164791 -1.370423 -0.893611 3 6 0 1.231375 -2.098931 -1.259061 4 6 0 2.448107 -1.851823 -0.740864 5 6 0 2.681208 -0.858767 0.144910 6 6 0 1.600117 -0.146605 0.517347 7 6 0 0.388983 -0.425586 0.026318 8 6 0 -0.626398 0.511884 0.630401 9 6 0 -1.716195 0.730150 -0.419410 10 6 0 -2.255445 -0.688057 -0.751256 11 1 0 -3.153970 -0.552734 -1.401222 12 7 0 -2.592062 -1.506408 0.422621 13 6 0 -2.563881 -0.815582 1.697527 14 6 0 -1.225366 -0.092248 1.918773 15 1 0 -0.486940 -0.780297 2.394982 16 1 0 -1.414203 0.716353 2.663463 17 1 0 -2.702591 -1.552449 2.525365 18 1 0 -3.429329 -0.119173 1.784795 19 6 0 -3.839053 -2.236126 0.235603 20 1 0 -4.004922 -2.951871 1.073899 21 1 0 -4.708813 -1.540151 0.187980 22 1 0 -3.809609 -2.838349 -0.701944 23 6 0 -1.174929 1.525145 -1.623645 24 6 0 -0.553669 2.849424 -1.159158 25 6 0 0.599140 2.611808 -0.199542 26 6 0 0.375062 1.643709 0.964566 27 1 0 0.045040 2.277108 1.822457 28 8 0 1.582408 0.957557 1.320030 29 8 0 1.647231 3.201894 -0.342046 30 1 0 -1.307074 3.486678 -0.641059 31 1 0 -0.189300 3.425381 -2.042874 32 1 0 -0.391541 0.959463 -2.176930 33 1 0 -1.999942 1.718265 -2.349845 34 8 0 -2.764137 1.506837 0.122604 35 1 0 -3.504244 0.939273 0.247670 36 8 0 3.908078 -0.517871 0.662743 37 6 0 5.057103 -1.196454 0.191419 38 1 0 5.003486 -2.279642 0.454608 39 1 0 5.174437 -1.040931 -0.907609 40 1 0 5.945850 -0.757927 0.703413 41 1 0 3.274637 -2.481266 -1.107294 42 1 0 1.109441 -2.889046 -2.019560 43 1 0 -1.142624 -1.182646 -2.579438 44 1 0 -1.483750 -2.602741 -1.558841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4383464 0.2521990 0.2006998 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2171.2601562886 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.01D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 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) = -1054.11947152 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0084 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16866 -19.16667 -19.15046 -19.13313 -14.33422 Alpha occ. eigenvalues -- -10.26758 -10.25514 -10.24890 -10.23978 -10.23222 Alpha occ. eigenvalues -- -10.22994 -10.22120 -10.22000 -10.21916 -10.20414 Alpha occ. eigenvalues -- -10.19721 -10.19328 -10.19308 -10.19217 -10.17601 Alpha occ. eigenvalues -- -10.17573 -10.17068 -10.16940 -1.07724 -1.05052 Alpha occ. eigenvalues -- -1.04660 -1.03196 -0.93851 -0.88203 -0.84098 Alpha occ. eigenvalues -- -0.79549 -0.78672 -0.76113 -0.74327 -0.73160 Alpha occ. eigenvalues -- -0.70952 -0.68771 -0.66816 -0.64615 -0.61962 Alpha occ. eigenvalues -- -0.61407 -0.60097 -0.59532 -0.56011 -0.54228 Alpha occ. eigenvalues -- -0.52270 -0.50462 -0.49937 -0.49266 -0.48421 Alpha occ. eigenvalues -- -0.47042 -0.46663 -0.45893 -0.45562 -0.44878 Alpha occ. eigenvalues -- -0.44707 -0.44312 -0.43317 -0.42748 -0.42108 Alpha occ. eigenvalues -- -0.41188 -0.40924 -0.40001 -0.39182 -0.38454 Alpha occ. eigenvalues -- -0.38057 -0.37363 -0.37124 -0.36746 -0.36090 Alpha occ. eigenvalues -- -0.35011 -0.34530 -0.34265 -0.33795 -0.32419 Alpha occ. eigenvalues -- -0.32340 -0.31689 -0.30863 -0.30112 -0.27430 Alpha occ. eigenvalues -- -0.24056 -0.22775 -0.21753 -0.20348 Alpha virt. eigenvalues -- -0.01912 0.01707 0.02672 0.05064 0.08598 Alpha virt. eigenvalues -- 0.08995 0.09903 0.10357 0.10663 0.11897 Alpha virt. eigenvalues -- 0.12162 0.12351 0.13033 0.13835 0.14221 Alpha virt. eigenvalues -- 0.14909 0.15355 0.15506 0.15733 0.16133 Alpha virt. eigenvalues -- 0.16826 0.16928 0.17783 0.18278 0.18533 Alpha virt. eigenvalues -- 0.19445 0.19634 0.20662 0.21886 0.22136 Alpha virt. eigenvalues -- 0.22429 0.23068 0.23561 0.24011 0.26017 Alpha virt. eigenvalues -- 0.26759 0.27810 0.28541 0.29081 0.29206 Alpha virt. eigenvalues -- 0.30451 0.31918 0.34276 0.35139 0.36395 Alpha virt. eigenvalues -- 0.37138 0.37420 0.40280 0.41655 0.43735 Alpha virt. eigenvalues -- 0.49002 0.49645 0.50655 0.52272 0.52824 Alpha virt. eigenvalues -- 0.53009 0.53913 0.54216 0.54870 0.55558 Alpha virt. eigenvalues -- 0.56275 0.57101 0.58055 0.58368 0.59037 Alpha virt. eigenvalues -- 0.59540 0.59714 0.60560 0.61312 0.61612 Alpha virt. eigenvalues -- 0.62684 0.63063 0.63670 0.64773 0.65579 Alpha virt. eigenvalues -- 0.66739 0.66993 0.67642 0.68826 0.69961 Alpha virt. eigenvalues -- 0.71177 0.71475 0.72098 0.73711 0.74418 Alpha virt. eigenvalues -- 0.74627 0.76500 0.76653 0.77934 0.78871 Alpha virt. eigenvalues -- 0.79659 0.80066 0.80493 0.81556 0.82533 Alpha virt. eigenvalues -- 0.82631 0.83318 0.83830 0.84873 0.85272 Alpha virt. eigenvalues -- 0.85751 0.86539 0.86709 0.86961 0.87122 Alpha virt. eigenvalues -- 0.87429 0.88700 0.89471 0.90329 0.90857 Alpha virt. eigenvalues -- 0.91165 0.91610 0.92507 0.92767 0.93605 Alpha virt. eigenvalues -- 0.94159 0.95595 0.96627 0.98204 0.98328 Alpha virt. eigenvalues -- 0.99247 1.01362 1.02294 1.03959 1.04795 Alpha virt. eigenvalues -- 1.06109 1.06304 1.07320 1.07494 1.10176 Alpha virt. eigenvalues -- 1.10743 1.11309 1.12647 1.13977 1.15352 Alpha virt. eigenvalues -- 1.16847 1.17773 1.19830 1.20398 1.22129 Alpha virt. eigenvalues -- 1.22755 1.24205 1.25238 1.26560 1.27730 Alpha virt. eigenvalues -- 1.30501 1.31229 1.32909 1.34620 1.35472 Alpha virt. eigenvalues -- 1.37170 1.38978 1.40870 1.44002 1.45803 Alpha virt. eigenvalues -- 1.46813 1.47112 1.48397 1.50105 1.51197 Alpha virt. eigenvalues -- 1.51639 1.52945 1.55056 1.59023 1.60878 Alpha virt. eigenvalues -- 1.61421 1.65904 1.67486 1.68940 1.70103 Alpha virt. eigenvalues -- 1.70860 1.71253 1.72998 1.74102 1.75732 Alpha virt. eigenvalues -- 1.76738 1.77944 1.78581 1.79259 1.81689 Alpha virt. eigenvalues -- 1.82099 1.83431 1.85018 1.85343 1.86244 Alpha virt. eigenvalues -- 1.87107 1.87536 1.89246 1.89780 1.90592 Alpha virt. eigenvalues -- 1.91716 1.92719 1.93446 1.94445 1.94664 Alpha virt. eigenvalues -- 1.96432 1.97185 1.97700 1.98771 1.99685 Alpha virt. eigenvalues -- 2.00012 2.01938 2.02545 2.04413 2.04613 Alpha virt. eigenvalues -- 2.05593 2.06736 2.07227 2.08482 2.09112 Alpha virt. eigenvalues -- 2.09474 2.11886 2.12200 2.14238 2.14548 Alpha virt. eigenvalues -- 2.15478 2.16272 2.17039 2.18118 2.20369 Alpha virt. eigenvalues -- 2.21443 2.22057 2.23374 2.24480 2.26029 Alpha virt. eigenvalues -- 2.27253 2.28747 2.29241 2.31262 2.33042 Alpha virt. eigenvalues -- 2.35130 2.35850 2.37484 2.38641 2.39231 Alpha virt. eigenvalues -- 2.41616 2.42754 2.43222 2.43624 2.45328 Alpha virt. eigenvalues -- 2.46393 2.48178 2.50109 2.51597 2.52994 Alpha virt. eigenvalues -- 2.56157 2.56630 2.57877 2.60331 2.61010 Alpha virt. eigenvalues -- 2.63197 2.64649 2.64928 2.65706 2.68119 Alpha virt. eigenvalues -- 2.70787 2.71945 2.72562 2.76104 2.76896 Alpha virt. eigenvalues -- 2.78295 2.79439 2.80977 2.83649 2.84957 Alpha virt. eigenvalues -- 2.88398 2.88635 2.91076 2.94148 2.97640 Alpha virt. eigenvalues -- 2.98540 3.00709 3.03791 3.05029 3.08022 Alpha virt. eigenvalues -- 3.14099 3.14319 3.20596 3.38203 3.62641 Alpha virt. eigenvalues -- 3.96970 4.04832 4.07148 4.09356 4.14553 Alpha virt. eigenvalues -- 4.16978 4.22354 4.25280 4.26559 4.31126 Alpha virt. eigenvalues -- 4.34681 4.38083 4.43729 4.44932 4.49505 Alpha virt. eigenvalues -- 4.50760 4.55969 4.60512 4.71564 4.75373 Alpha virt. eigenvalues -- 4.80131 4.95754 5.15153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342119 0.319731 -0.092923 0.009931 -0.000123 0.014370 2 C 0.319731 4.750471 0.482799 -0.008157 -0.057908 -0.018878 3 C -0.092923 0.482799 5.077401 0.471762 0.009810 -0.081329 4 C 0.009931 -0.008157 0.471762 5.160775 0.445868 -0.047692 5 C -0.000123 -0.057908 0.009810 0.445868 4.747760 0.431799 6 C 0.014370 -0.018878 -0.081329 -0.047692 0.431799 4.904091 7 C -0.049371 0.549381 0.016696 -0.067680 -0.051118 0.423171 8 C -0.037697 -0.080842 0.014998 -0.000297 0.013581 -0.073313 9 C -0.031471 -0.009930 0.000491 0.000011 -0.000402 0.005176 10 C 0.308996 -0.021009 0.003777 -0.000262 -0.000001 -0.000613 11 H -0.047665 0.002781 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-0.032056 0.543918 -0.000106 0.000000 41 H 0.006608 0.001692 0.001897 -0.000106 0.600508 -0.007377 42 H -0.000013 0.000006 0.000003 0.000000 -0.007377 0.625970 43 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.001489 44 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.003598 43 44 1 C 0.328825 0.350417 2 C -0.029723 -0.025786 3 C -0.003803 -0.001696 4 C -0.000041 0.000033 5 C 0.000059 0.000022 6 C -0.000282 -0.000285 7 C -0.002822 -0.000129 8 C 0.001576 0.000053 9 C -0.005662 0.003731 10 C -0.028778 -0.022062 11 H 0.001777 -0.000958 12 N 0.006277 -0.002924 13 C -0.000276 0.000290 14 C -0.000028 0.000000 15 H 0.000005 0.000001 16 H 0.000002 -0.000001 17 H 0.000000 -0.000019 18 H 0.000028 0.000014 19 C -0.000173 0.000599 20 H 0.000001 -0.000228 21 H 0.000088 0.000112 22 H -0.000463 0.002952 23 C 0.002687 0.000072 24 C 0.000091 -0.000002 25 C -0.000008 0.000000 26 C 0.000023 0.000009 27 H 0.000000 0.000000 28 O 0.000002 0.000001 29 O 0.000000 0.000000 30 H 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000470 0.000155 33 H 0.000318 -0.000018 34 O -0.000043 -0.000042 35 H 0.000013 -0.000021 36 O 0.000000 0.000000 37 C 0.000000 0.000000 38 H 0.000000 0.000000 39 H 0.000000 0.000000 40 H 0.000000 0.000000 41 H 0.000001 -0.000003 42 H 0.001489 0.003598 43 H 0.624650 -0.035227 44 H -0.035227 0.576767 Mulliken charges: 1 1 C -0.333509 2 C 0.175420 3 C -0.218886 4 C -0.206028 5 C 0.340270 6 C 0.329845 7 C 0.005569 8 C -0.000054 9 C 0.297631 10 C -0.050301 11 H 0.116821 12 N -0.373970 13 C -0.136450 14 C -0.275106 15 H 0.161486 16 H 0.141004 17 H 0.142100 18 H 0.098207 19 C -0.299532 20 H 0.155039 21 H 0.112300 22 H 0.153466 23 C -0.293711 24 C -0.359231 25 C 0.452200 26 C 0.006806 27 H 0.166716 28 O -0.523305 29 O -0.432871 30 H 0.178902 31 H 0.165793 32 H 0.156405 33 H 0.142113 34 O -0.667120 35 H 0.406842 36 O -0.515825 37 C -0.207024 38 H 0.143640 39 H 0.147120 40 H 0.168172 41 H 0.127828 42 H 0.111703 43 H 0.138949 44 H 0.150577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043984 2 C 0.175420 3 C -0.107183 4 C -0.078200 5 C 0.340270 6 C 0.329845 7 C 0.005569 8 C -0.000054 9 C 0.297631 10 C 0.066520 12 N -0.373970 13 C 0.103857 14 C 0.027384 19 C 0.121273 23 C 0.004807 24 C -0.014536 25 C 0.452200 26 C 0.173523 28 O -0.523305 29 O -0.432871 34 O -0.260278 36 O -0.515825 37 C 0.251908 Electronic spatial extent (au): = 5981.6475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3069 Y= -3.3820 Z= -1.2443 Tot= 4.8910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.9701 YY= -138.8388 ZZ= -130.5639 XY= -9.2469 XZ= -3.3001 YZ= 1.4395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4875 YY= -8.3812 ZZ= -0.1063 XY= -9.2469 XZ= -3.3001 YZ= 1.4395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.3444 YYY= -11.2579 ZZZ= 7.6625 XYY= -14.1412 XXY= -56.2129 XXZ= -5.1200 XZZ= -8.1255 YZZ= 5.6194 YYZ= 1.2494 XYZ= 4.1269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3932.5314 YYYY= -2339.3462 ZZZZ= -1024.1953 XXXY= -112.3638 XXXZ= -9.9586 YYYX= -65.4892 YYYZ= 29.7769 ZZZX= 0.5347 ZZZY= -10.6989 XXYY= -1145.0908 XXZZ= -930.8572 YYZZ= -519.3439 XXYZ= -5.2156 YYXZ= 8.4195 ZZXY= 1.7678 N-N= 2.171260156289D+03 E-N=-6.797361093657D+03 KE= 1.045361659800D+03 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 0.009888568 0.011230314 -0.007167513 2 6 0.002570989 -0.007488389 -0.055838556 3 6 0.058733778 -0.003632526 -0.029710093 4 6 0.064401728 -0.001025676 0.035518847 5 6 0.000937484 0.005044379 0.060007167 6 6 -0.037990375 0.006728908 0.020903241 7 6 -0.035117540 -0.006785601 -0.030161699 8 6 0.003484717 -0.001018137 0.008960602 9 6 0.003292167 -0.000559820 0.002090378 10 6 0.024451679 0.008060997 -0.005834332 11 1 -0.001644276 -0.001581402 0.007387181 12 7 -0.005578631 -0.010863230 -0.002974592 13 6 -0.005600437 -0.014233643 0.001802146 14 6 -0.016002218 -0.012511000 0.006628166 15 1 -0.003895068 0.008065818 -0.010526773 16 1 0.010967904 0.000942598 -0.001644421 17 1 0.003297506 0.011520880 -0.003671069 18 1 -0.001000140 -0.002504313 0.006755045 19 6 0.006914572 -0.006228683 -0.002808090 20 1 -0.000822837 0.012203730 0.000049819 21 1 0.004477494 -0.003567005 -0.000580508 22 1 -0.011355341 -0.000629734 0.004367784 23 6 0.013236181 0.005446697 -0.009369400 24 6 -0.007158010 0.008687678 -0.007794875 25 6 0.002698398 0.015374109 0.000433729 26 6 -0.021599040 -0.003369072 -0.011098564 27 1 0.012580187 -0.001054640 0.001834500 28 8 -0.013778910 0.005552733 0.012944289 29 8 0.000924229 -0.000706823 0.008712910 30 1 0.009732441 -0.001070737 0.000517541 31 1 -0.004601962 -0.013397558 0.004094910 32 1 -0.010164791 -0.003751938 -0.004945484 33 1 -0.001374973 -0.006120610 0.010423986 34 8 -0.017867517 0.020568795 0.010205435 35 1 -0.002519325 -0.016011937 -0.021133102 36 8 -0.006619682 -0.000240690 0.000112509 37 6 0.005623783 0.000746587 0.004943652 38 1 -0.001375204 0.011878272 0.000358443 39 1 -0.001434064 -0.011478178 0.003847543 40 1 0.000044102 -0.002281658 -0.014998040 41 1 -0.010432444 0.000217189 -0.001063804 42 1 -0.006952533 -0.000065847 0.005976807 43 1 -0.002415689 -0.007586983 0.001384703 44 1 -0.010956901 0.007496145 0.001059582 ------------------------------------------------------------------- Cartesian Forces: Max 0.064401728 RMS 0.014769172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065786834 RMS 0.009487279 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 --- 0.00414 0.00439 0.00595 0.00743 0.00821 Eigenvalues --- 0.00940 0.01222 0.01409 0.01490 0.01526 Eigenvalues --- 0.01800 0.02014 0.02028 0.02295 0.02387 Eigenvalues --- 0.02476 0.02630 0.02747 0.02777 0.02793 Eigenvalues --- 0.02833 0.03100 0.03496 0.03796 0.03984 Eigenvalues --- 0.04212 0.04239 0.04614 0.04756 0.04836 Eigenvalues --- 0.04948 0.05258 0.05503 0.05698 0.05722 Eigenvalues --- 0.06083 0.06399 0.06791 0.07284 0.07286 Eigenvalues --- 0.07433 0.07846 0.07958 0.08107 0.08481 Eigenvalues --- 0.08830 0.09124 0.09221 0.09300 0.09437 Eigenvalues --- 0.09830 0.10149 0.10180 0.10628 0.11147 Eigenvalues --- 0.11489 0.12610 0.14462 0.15986 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.16993 0.17878 Eigenvalues --- 0.18771 0.20143 0.21053 0.22568 0.23973 Eigenvalues --- 0.24431 0.24580 0.24981 0.24995 0.25000 Eigenvalues --- 0.25443 0.26493 0.26796 0.27014 0.27940 Eigenvalues --- 0.28128 0.28779 0.29057 0.29596 0.30360 Eigenvalues --- 0.31850 0.31877 0.31944 0.31956 0.31973 Eigenvalues --- 0.31973 0.31974 0.31980 0.32026 0.32037 Eigenvalues --- 0.32038 0.32081 0.32088 0.32108 0.32108 Eigenvalues --- 0.32127 0.32152 0.32235 0.33308 0.33501 Eigenvalues --- 0.33943 0.35951 0.37289 0.37360 0.43187 Eigenvalues --- 0.43608 0.45419 0.46971 0.49841 0.50100 Eigenvalues --- 0.54567 0.55004 0.55700 0.56330 0.59763 Eigenvalues --- 0.99392 RFO step: Lambda=-5.23101259D-02 EMin= 4.14475740D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.03693029 RMS(Int)= 0.00040341 Iteration 2 RMS(Cart)= 0.00051938 RMS(Int)= 0.00010013 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00010013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85641 0.00272 0.00000 0.01236 0.01249 2.86890 R2 2.92682 0.00553 0.00000 0.01052 0.01058 2.93740 R3 2.10684 -0.00796 0.00000 -0.01960 -0.01960 2.08724 R4 2.10777 -0.01247 0.00000 -0.03075 -0.03075 2.07702 R5 2.53666 0.06579 0.00000 0.09822 0.09826 2.63492 R6 2.52775 0.05090 0.00000 0.07976 0.07972 2.60747 R7 2.54239 0.06153 0.00000 0.09276 0.09287 2.63525 R8 2.08514 -0.00891 0.00000 -0.02123 -0.02123 2.06391 R9 2.55294 0.05867 0.00000 0.08963 0.08970 2.64264 R10 2.08181 -0.00965 0.00000 -0.02288 -0.02288 2.05893 R11 2.54562 0.05584 0.00000 0.08364 0.08360 2.62922 R12 2.59765 -0.00552 0.00000 -0.00916 -0.00916 2.58849 R13 2.52530 0.04840 0.00000 0.07683 0.07680 2.60210 R14 2.57986 0.01257 0.00000 0.02669 0.02675 2.60661 R15 2.85015 0.00799 0.00000 0.02281 0.02271 2.87286 R16 2.88912 0.00669 0.00000 0.01852 0.01839 2.90751 R17 2.91756 0.00739 0.00000 0.02071 0.02075 2.93831 R18 2.92488 0.01015 0.00000 0.01610 0.01605 2.94093 R19 2.93500 0.01096 0.00000 0.02096 0.02106 2.95606 R20 2.91237 -0.00306 0.00000 -0.00760 -0.00759 2.90478 R21 2.66927 0.02282 0.00000 0.04292 0.04292 2.71218 R22 2.11118 -0.00748 0.00000 -0.01854 -0.01854 2.09264 R23 2.77796 0.01432 0.00000 0.03160 0.03157 2.80952 R24 2.74070 0.00769 0.00000 0.01526 0.01519 2.75590 R25 2.75307 -0.00182 0.00000 -0.00393 -0.00393 2.74915 R26 2.90538 -0.00003 0.00000 -0.00197 -0.00200 2.90338 R27 2.11069 -0.01195 0.00000 -0.02958 -0.02958 2.08111 R28 2.10567 -0.00381 0.00000 -0.00935 -0.00935 2.09632 R29 2.10894 -0.01367 0.00000 -0.03375 -0.03375 2.07518 R30 2.10775 -0.01107 0.00000 -0.02730 -0.02730 2.08045 R31 2.10647 -0.01208 0.00000 -0.02972 -0.02972 2.07674 R32 2.10697 -0.00372 0.00000 -0.00917 -0.00917 2.09780 R33 2.10646 -0.01202 0.00000 -0.02957 -0.02957 2.07689 R34 2.90024 0.00316 0.00000 0.00864 0.00865 2.90889 R35 2.10415 -0.01173 0.00000 -0.02876 -0.02876 2.07540 R36 2.10881 -0.01199 0.00000 -0.02961 -0.02961 2.07920 R37 2.86983 0.00422 0.00000 0.00817 0.00816 2.87799 R38 2.10612 -0.00914 0.00000 -0.02248 -0.02248 2.08365 R39 2.10893 -0.01400 0.00000 -0.03456 -0.03456 2.07437 R40 2.89232 0.00769 0.00000 0.01901 0.01899 2.91131 R41 2.28883 0.00642 0.00000 0.00563 0.00563 2.29447 R42 2.10947 -0.01182 0.00000 -0.02921 -0.02921 2.08026 R43 2.70887 0.01025 0.00000 0.01535 0.01528 2.72415 R44 1.77828 0.02607 0.00000 0.03684 0.03684 1.81512 R45 2.67440 -0.00093 0.00000 -0.00176 -0.00176 2.67264 R46 2.10892 -0.01075 0.00000 -0.02654 -0.02654 2.08238 R47 2.10924 -0.01104 0.00000 -0.02728 -0.02728 2.08196 R48 2.10797 -0.01460 0.00000 -0.03600 -0.03600 2.07197 A1 1.93318 0.00435 0.00000 0.00751 0.00751 1.94069 A2 1.89037 0.00067 0.00000 0.01129 0.01131 1.90168 A3 1.91882 -0.00012 0.00000 0.00681 0.00664 1.92546 A4 1.92057 -0.00149 0.00000 0.00446 0.00415 1.92471 A5 1.94746 -0.00438 0.00000 -0.03001 -0.02987 1.91759 A6 1.85091 0.00092 0.00000 0.00082 0.00073 1.85164 A7 2.15396 0.01090 0.00000 0.02629 0.02625 2.18021 A8 2.10405 -0.01224 0.00000 -0.03031 -0.03023 2.07383 A9 2.02351 0.00131 0.00000 0.00345 0.00336 2.02687 A10 2.11070 -0.00208 0.00000 -0.00081 -0.00071 2.10999 A11 2.08112 0.00325 0.00000 0.00999 0.00994 2.09105 A12 2.09086 -0.00118 0.00000 -0.00910 -0.00915 2.08171 A13 2.14552 -0.00570 0.00000 -0.01468 -0.01456 2.13096 A14 2.03250 0.00713 0.00000 0.02587 0.02580 2.05830 A15 2.10439 -0.00144 0.00000 -0.01129 -0.01135 2.09304 A16 2.01685 0.00400 0.00000 0.01408 0.01405 2.03090 A17 2.19357 0.00092 0.00000 0.00186 0.00188 2.19545 A18 2.07262 -0.00492 0.00000 -0.01592 -0.01591 2.05671 A19 2.11226 0.00111 0.00000 -0.00347 -0.00367 2.10859 A20 2.21498 0.00515 0.00000 0.00638 0.00652 2.22150 A21 1.95318 -0.00625 0.00000 -0.00245 -0.00241 1.95078 A22 2.15564 0.00124 0.00000 0.00064 0.00058 2.15622 A23 2.21638 0.00331 0.00000 0.01509 0.01501 2.23139 A24 1.91051 -0.00458 0.00000 -0.01602 -0.01592 1.89459 A25 1.86879 -0.00193 0.00000 -0.00037 -0.00035 1.86844 A26 1.93071 0.00072 0.00000 0.00396 0.00398 1.93469 A27 1.67639 0.00319 0.00000 0.00956 0.00954 1.68593 A28 1.93086 0.00002 0.00000 -0.00328 -0.00332 1.92754 A29 2.10026 -0.00076 0.00000 -0.00846 -0.00849 2.09177 A30 1.93585 -0.00079 0.00000 0.00134 0.00132 1.93717 A31 1.83780 0.00144 0.00000 -0.00343 -0.00364 1.83417 A32 1.93890 0.00040 0.00000 -0.00155 -0.00161 1.93729 A33 1.92181 -0.00013 0.00000 0.01202 0.01178 1.93359 A34 2.01088 -0.00337 0.00000 -0.01734 -0.01741 1.99347 A35 1.90339 0.00417 0.00000 0.03266 0.03259 1.93597 A36 1.85121 -0.00231 0.00000 -0.01980 -0.01959 1.83162 A37 1.94215 0.00685 0.00000 0.01630 0.01629 1.95844 A38 1.90028 -0.00393 0.00000 -0.00678 -0.00665 1.89363 A39 1.82496 0.00350 0.00000 0.02386 0.02391 1.84888 A40 1.86810 -0.00174 0.00000 -0.01203 -0.01222 1.85588 A41 2.00117 -0.00678 0.00000 -0.02266 -0.02274 1.97843 A42 1.92607 0.00223 0.00000 0.00234 0.00207 1.92814 A43 2.01788 0.00331 0.00000 0.01912 0.01905 2.03693 A44 1.95231 -0.00053 0.00000 0.00173 0.00158 1.95389 A45 1.94772 -0.00099 0.00000 0.00190 0.00174 1.94946 A46 1.94713 0.00128 0.00000 -0.00083 -0.00098 1.94615 A47 1.91227 -0.00330 0.00000 -0.01714 -0.01708 1.89518 A48 1.92992 0.00404 0.00000 0.02737 0.02752 1.95744 A49 1.88793 0.00294 0.00000 0.01391 0.01399 1.90192 A50 1.95075 -0.00499 0.00000 -0.02127 -0.02125 1.92950 A51 1.83156 -0.00011 0.00000 -0.00270 -0.00259 1.82897 A52 1.98424 0.00094 0.00000 0.00323 0.00311 1.98735 A53 1.91839 -0.00213 0.00000 -0.01363 -0.01359 1.90480 A54 1.91682 0.00058 0.00000 0.00486 0.00481 1.92163 A55 1.92559 0.00013 0.00000 -0.00549 -0.00552 1.92007 A56 1.86477 -0.00020 0.00000 0.00668 0.00667 1.87144 A57 1.84844 0.00075 0.00000 0.00528 0.00530 1.85374 A58 1.93098 -0.00319 0.00000 -0.01404 -0.01403 1.91694 A59 1.93963 0.00698 0.00000 0.03072 0.03078 1.97041 A60 1.93475 -0.00195 0.00000 -0.00874 -0.00876 1.92598 A61 1.89321 -0.00174 0.00000 -0.00700 -0.00692 1.88629 A62 1.86456 0.00218 0.00000 0.00839 0.00831 1.87287 A63 1.89855 -0.00248 0.00000 -0.01028 -0.01025 1.88830 A64 1.92921 -0.00059 0.00000 -0.00318 -0.00317 1.92604 A65 1.95336 -0.00078 0.00000 -0.00490 -0.00487 1.94849 A66 1.91570 -0.00099 0.00000 -0.00857 -0.00861 1.90709 A67 1.87964 0.00140 0.00000 0.01052 0.01049 1.89013 A68 1.92505 0.00056 0.00000 0.00184 0.00180 1.92686 A69 1.85949 0.00050 0.00000 0.00496 0.00491 1.86440 A70 1.94283 0.00565 0.00000 0.01224 0.01220 1.95504 A71 1.93951 -0.00503 0.00000 -0.01987 -0.01984 1.91967 A72 1.91541 0.00257 0.00000 0.01758 0.01769 1.93310 A73 1.88480 0.00102 0.00000 0.01003 0.01014 1.89494 A74 1.91057 -0.00572 0.00000 -0.02491 -0.02498 1.88559 A75 1.86892 0.00123 0.00000 0.00408 0.00417 1.87309 A76 2.05832 -0.00482 0.00000 -0.01881 -0.01877 2.03955 A77 2.10169 0.00920 0.00000 0.03010 0.03008 2.13177 A78 2.12273 -0.00439 0.00000 -0.01132 -0.01134 2.11139 A79 1.97474 -0.00005 0.00000 0.00774 0.00774 1.98249 A80 1.97095 -0.00181 0.00000 -0.00109 -0.00111 1.96984 A81 1.82190 0.00701 0.00000 0.01276 0.01272 1.83462 A82 1.84306 0.00256 0.00000 0.01310 0.01297 1.85603 A83 1.94772 -0.00368 0.00000 -0.01664 -0.01669 1.93103 A84 1.90714 -0.00456 0.00000 -0.01809 -0.01802 1.88912 A85 1.82582 0.00140 0.00000 0.00053 0.00036 1.82617 A86 1.87848 0.00919 0.00000 0.03977 0.03977 1.91825 A87 2.07175 -0.00508 0.00000 -0.01544 -0.01544 2.05632 A88 1.92607 0.00567 0.00000 0.02436 0.02436 1.95042 A89 1.92459 0.00540 0.00000 0.02317 0.02316 1.94776 A90 1.88127 -0.00740 0.00000 -0.03169 -0.03154 1.84973 A91 1.95250 -0.00654 0.00000 -0.02888 -0.02902 1.92349 A92 1.88768 0.00126 0.00000 0.00582 0.00597 1.89365 A93 1.88958 0.00135 0.00000 0.00614 0.00629 1.89586 D1 3.00393 0.00034 0.00000 -0.00788 -0.00772 2.99622 D2 -0.20216 -0.00024 0.00000 -0.01898 -0.01875 -0.22091 D3 -1.17154 0.00159 0.00000 0.00941 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-0.01377 3.00212 D41 -0.08921 -0.00105 0.00000 -0.00599 -0.00606 -0.09527 D42 2.72945 0.00309 0.00000 0.01809 0.01820 2.74765 D43 -0.33230 0.00291 0.00000 0.01171 0.01173 -0.32057 D44 -0.50694 -0.00027 0.00000 0.00223 0.00223 -0.50471 D45 1.59833 -0.00102 0.00000 0.00031 0.00028 1.59861 D46 -2.67680 -0.00021 0.00000 0.00741 0.00744 -2.66936 D47 2.59656 -0.00108 0.00000 -0.00641 -0.00633 2.59023 D48 -1.58135 -0.00183 0.00000 -0.00833 -0.00828 -1.58963 D49 0.42670 -0.00101 0.00000 -0.00124 -0.00113 0.42558 D50 1.00170 -0.00303 0.00000 -0.01847 -0.01858 0.98312 D51 -1.18644 -0.00007 0.00000 0.00614 0.00611 -1.18033 D52 3.05120 0.00261 0.00000 0.02402 0.02397 3.07517 D53 -1.10347 -0.00272 0.00000 -0.02115 -0.02127 -1.12474 D54 2.99157 0.00023 0.00000 0.00345 0.00342 2.99499 D55 0.94603 0.00292 0.00000 0.02134 0.02128 0.96731 D56 2.88505 -0.00074 0.00000 -0.01095 -0.01112 2.87393 D57 0.69691 0.00221 0.00000 0.01366 0.01357 0.71048 D58 -1.34864 0.00490 0.00000 0.03154 0.03143 -1.31720 D59 -1.68133 0.00160 0.00000 0.00865 0.00864 -1.67269 D60 0.48680 0.00082 0.00000 -0.00680 -0.00677 0.48003 D61 2.51377 0.00082 0.00000 -0.00548 -0.00547 2.50829 D62 0.38655 -0.00032 0.00000 0.00862 0.00862 0.39517 D63 2.55468 -0.00111 0.00000 -0.00683 -0.00680 2.54789 D64 -1.70154 -0.00110 0.00000 -0.00551 -0.00550 -1.70704 D65 2.76350 -0.00213 0.00000 -0.00527 -0.00530 2.75820 D66 -1.35155 -0.00292 0.00000 -0.02072 -0.02071 -1.37227 D67 0.67541 -0.00291 0.00000 -0.01940 -0.01942 0.65599 D68 1.51448 -0.00209 0.00000 -0.00967 -0.00972 1.50476 D69 -2.67623 -0.00009 0.00000 0.01239 0.01233 -2.66390 D70 -0.60655 -0.00217 0.00000 -0.00205 -0.00209 -0.60864 D71 -0.47232 -0.00165 0.00000 -0.01262 -0.01260 -0.48493 D72 1.62015 0.00035 0.00000 0.00944 0.00945 1.62960 D73 -2.59335 -0.00174 0.00000 -0.00500 -0.00497 -2.59832 D74 -2.76484 -0.00002 0.00000 -0.00039 -0.00037 -2.76521 D75 -0.67237 0.00198 0.00000 0.02167 0.02168 -0.65068 D76 1.39732 -0.00011 0.00000 0.00723 0.00726 1.40458 D77 -1.21065 -0.00236 0.00000 -0.00357 -0.00349 -1.21414 D78 2.99827 -0.00039 0.00000 0.00283 0.00302 3.00128 D79 0.85589 0.00252 0.00000 0.02371 0.02355 0.87944 D80 0.93196 -0.00291 0.00000 -0.01895 -0.01879 0.91317 D81 -1.14231 -0.00094 0.00000 -0.01255 -0.01228 -1.15458 D82 2.99850 0.00197 0.00000 0.00833 0.00825 3.00675 D83 3.01060 -0.00505 0.00000 -0.03193 -0.03202 2.97857 D84 0.93633 -0.00308 0.00000 -0.02553 -0.02551 0.91082 D85 -1.20605 -0.00017 0.00000 -0.00465 -0.00498 -1.21103 D86 -0.96236 0.00021 0.00000 -0.00846 -0.00841 -0.97077 D87 1.13273 0.00106 0.00000 -0.00056 -0.00052 1.13221 D88 -3.08963 0.00055 0.00000 -0.00298 -0.00295 -3.09258 D89 -3.05005 0.00041 0.00000 0.00956 0.00964 -3.04040 D90 -0.95496 0.00127 0.00000 0.01746 0.01753 -0.93743 D91 1.10587 0.00076 0.00000 0.01504 0.01510 1.12097 D92 1.12580 -0.00113 0.00000 -0.00685 -0.00692 1.11888 D93 -3.06229 -0.00028 0.00000 0.00105 0.00096 -3.06133 D94 -1.00146 -0.00079 0.00000 -0.00137 -0.00146 -1.00292 D95 -1.88798 -0.00264 0.00000 -0.02273 -0.02301 -1.91099 D96 0.12040 0.00137 0.00000 -0.00173 -0.00137 0.11902 D97 2.29590 -0.00168 0.00000 -0.01574 -0.01582 2.28008 D98 2.28465 0.00281 0.00000 -0.00218 -0.00246 2.28219 D99 -1.74342 0.00390 0.00000 0.01955 0.01939 -1.72403 D100 0.15312 -0.00419 0.00000 -0.02591 -0.02586 0.12726 D101 2.40824 -0.00310 0.00000 -0.00418 -0.00401 2.40423 D102 -1.95767 0.00120 0.00000 0.00409 0.00408 -1.95359 D103 0.29745 0.00229 0.00000 0.02582 0.02593 0.32338 D104 -0.92419 0.00260 0.00000 0.01821 0.01832 -0.90587 D105 -3.01432 0.00029 0.00000 0.01265 0.01271 -3.00161 D106 1.25836 0.00004 0.00000 0.01030 0.01043 1.26879 D107 3.10163 0.00130 0.00000 -0.00335 -0.00337 3.09827 D108 1.01151 -0.00101 0.00000 -0.00892 -0.00898 1.00253 D109 -0.99899 -0.00125 0.00000 -0.01126 -0.01126 -1.01025 D110 3.00820 -0.00210 0.00000 -0.01976 -0.01968 2.98853 D111 -1.17068 -0.00180 0.00000 -0.01757 -0.01756 -1.18824 D112 0.94294 -0.00155 0.00000 -0.01573 -0.01575 0.92720 D113 -0.98363 0.00116 0.00000 0.01001 0.01005 -0.97358 D114 1.12068 0.00146 0.00000 0.01221 0.01216 1.13284 D115 -3.04889 0.00171 0.00000 0.01404 0.01398 -3.03491 D116 0.63174 -0.00084 0.00000 -0.01399 -0.01394 0.61780 D117 -1.53250 0.00117 0.00000 0.00589 0.00591 -1.52659 D118 2.74914 0.00034 0.00000 -0.00122 -0.00119 2.74794 D119 2.73617 -0.00221 0.00000 -0.02664 -0.02661 2.70956 D120 0.57193 -0.00021 0.00000 -0.00676 -0.00676 0.56517 D121 -1.42961 -0.00104 0.00000 -0.01387 -0.01386 -1.44348 D122 -1.53918 -0.00334 0.00000 -0.03332 -0.03327 -1.57244 D123 2.57977 -0.00133 0.00000 -0.01344 -0.01342 2.56635 D124 0.57823 -0.00217 0.00000 -0.02055 -0.02052 0.55770 D125 1.04829 0.00157 0.00000 0.01153 0.01152 1.05981 D126 -1.05330 -0.00013 0.00000 0.00400 0.00404 -1.04926 D127 -3.11707 -0.00019 0.00000 0.00008 0.00016 -3.11691 D128 -1.09050 0.00199 0.00000 0.01272 0.01270 -1.07780 D129 3.09110 0.00029 0.00000 0.00519 0.00522 3.09632 D130 1.02733 0.00024 0.00000 0.00128 0.00134 1.02867 D131 -3.11314 0.00030 0.00000 -0.00014 -0.00018 -3.11333 D132 1.06846 -0.00140 0.00000 -0.00766 -0.00767 1.06079 D133 -0.99532 -0.00145 0.00000 -0.01158 -0.01154 -1.00686 D134 -0.84687 0.00097 0.00000 -0.00070 -0.00078 -0.84764 D135 2.32661 0.00162 0.00000 0.00031 0.00021 2.32683 D136 1.28666 -0.00106 0.00000 -0.01103 -0.01098 1.27568 D137 -1.82305 -0.00040 0.00000 -0.01003 -0.00999 -1.83304 D138 -2.96751 -0.00210 0.00000 -0.01399 -0.01392 -2.98144 D139 0.20597 -0.00144 0.00000 -0.01299 -0.01293 0.19303 D140 0.53881 -0.00138 0.00000 0.00278 0.00286 0.54167 D141 -1.62541 -0.00089 0.00000 -0.00992 -0.01004 -1.63545 D142 2.58741 0.00501 0.00000 0.01279 0.01269 2.60010 D143 -2.63507 -0.00179 0.00000 0.00255 0.00269 -2.63239 D144 1.48389 -0.00130 0.00000 -0.01014 -0.01021 1.47367 D145 -0.58647 0.00460 0.00000 0.01257 0.01252 -0.57396 D146 0.60177 0.00013 0.00000 -0.00656 -0.00663 0.59513 D147 -1.53704 -0.00221 0.00000 -0.01474 -0.01463 -1.55167 D148 2.71442 -0.00038 0.00000 -0.00989 -0.01009 2.70433 D149 -1.11524 0.00022 0.00000 0.00066 0.00043 -1.11481 D150 1.05064 -0.00039 0.00000 -0.00298 -0.00275 1.04788 D151 3.11002 -0.00010 0.00000 -0.00128 -0.00128 3.10875 Item Value Threshold Converged? Maximum Force 0.065787 0.000450 NO RMS Force 0.009487 0.000300 NO Maximum Displacement 0.181329 0.001800 NO RMS Displacement 0.036769 0.001200 NO Predicted change in Energy=-2.896901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015506 0.022182 -0.036452 2 6 0 0.051096 0.002027 1.481156 3 6 0 1.212799 0.000269 2.252276 4 6 0 1.150083 0.101970 3.641663 5 6 0 -0.063278 0.243795 4.322274 6 6 0 -1.214695 0.232518 3.541314 7 6 0 -1.139065 0.075100 2.175461 8 6 0 -2.550522 0.065421 1.610784 9 6 0 -2.477066 0.679237 0.201852 10 6 0 -1.429664 -0.191366 -0.567541 11 1 0 -1.467726 0.137228 -1.624361 12 7 0 -1.689667 -1.651757 -0.467331 13 6 0 -2.938119 -2.052966 0.170795 14 6 0 -3.109603 -1.383898 1.543193 15 1 0 -2.628204 -1.992073 2.320553 16 1 0 -4.185978 -1.385388 1.774407 17 1 0 -2.928720 -3.146108 0.304076 18 1 0 -3.819618 -1.853649 -0.472501 19 6 0 -1.495344 -2.327345 -1.740995 20 1 0 -1.541714 -3.415796 -1.596597 21 1 0 -2.256788 -2.047669 -2.498834 22 1 0 -0.502318 -2.093773 -2.149940 23 6 0 -2.126108 2.174226 0.269939 24 6 0 -3.132950 2.920381 1.163820 25 6 0 -3.128385 2.392787 2.592474 26 6 0 -3.212500 0.864812 2.770414 27 1 0 -4.279356 0.626306 2.899824 28 8 0 -2.510461 0.452362 3.959998 29 8 0 -3.095732 3.133039 3.554344 30 1 0 -4.151106 2.815206 0.753866 31 1 0 -2.903222 3.993268 1.196983 32 1 0 -1.118632 2.335636 0.676266 33 1 0 -2.130584 2.594897 -0.746724 34 8 0 -3.758216 0.628824 -0.443120 35 1 0 -3.740120 -0.013970 -1.156624 36 8 0 -0.208791 0.410258 5.674083 37 6 0 0.964776 0.521858 6.455449 38 1 0 1.566236 -0.400903 6.423016 39 1 0 1.575953 1.385488 6.148194 40 1 0 0.627058 0.680919 7.486381 41 1 0 2.088271 0.111459 4.195561 42 1 0 2.188421 -0.051460 1.764085 43 1 0 0.415085 0.988576 -0.391957 44 1 0 0.681454 -0.751334 -0.444175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518159 0.000000 3 C 2.583073 1.394340 0.000000 4 C 3.849956 2.426016 1.394515 0.000000 5 C 4.365067 2.853679 2.443884 1.398425 0.000000 6 C 3.789201 2.428910 2.758312 2.370504 1.391325 7 C 2.495675 1.379812 2.354307 2.718578 2.407193 8 C 3.049550 2.605617 3.818160 4.221408 3.683799 9 C 2.588711 2.913217 4.275551 5.032071 4.795190 10 C 1.554405 2.535194 3.869199 4.945557 5.095749 11 H 2.175929 3.459672 4.715112 5.880916 6.111161 12 N 2.428032 3.092225 4.306943 5.293729 5.401719 13 C 3.615673 3.856870 5.077249 5.779626 5.547486 14 C 3.773413 3.451761 4.593678 4.975571 4.433144 15 H 4.074542 3.443787 4.327516 4.517278 3.947763 16 H 4.786746 4.468077 5.594212 5.845719 5.112975 17 H 4.338489 4.491723 5.554039 6.190810 5.987329 18 H 4.291509 4.716220 6.015533 6.741566 6.441989 19 C 3.272370 4.266111 5.357055 6.470924 6.739792 20 H 4.083953 4.867352 5.837008 6.860015 7.114169 21 H 3.938391 5.036655 6.229376 7.343937 7.522619 22 H 3.035167 4.228889 5.167799 6.410490 6.895399 23 C 3.051504 3.305406 4.450174 5.137723 4.939964 24 C 4.444433 4.330778 5.347647 5.694517 5.153914 25 C 4.734456 4.130358 4.968476 4.965272 4.123742 26 C 4.359879 3.613536 4.538631 4.513661 3.565323 27 H 5.237607 4.599474 5.565520 5.504913 4.465982 28 O 4.747333 3.592914 4.121088 3.691028 2.482629 29 O 5.679001 4.899374 5.483891 5.217465 4.258311 30 H 5.078016 5.108955 6.240239 6.618431 6.004667 31 H 5.080341 4.973806 5.830893 6.127637 5.647235 32 H 2.673257 2.731637 3.656954 4.350852 4.333929 33 H 3.424770 4.055385 5.186936 6.019585 5.957866 34 O 3.843744 4.313532 5.689572 6.407372 6.042333 35 H 3.919288 4.618599 6.012671 6.852086 6.603327 36 O 5.728100 4.220762 3.727972 2.464206 1.369771 37 C 6.579937 5.084155 4.242668 2.850971 2.384251 38 H 6.656462 5.184591 4.204870 2.856920 2.735703 39 H 6.522534 5.101020 4.150770 2.848067 2.706387 40 H 7.576341 6.070861 5.310577 3.923085 3.267907 41 H 4.713201 3.395594 2.134285 1.089537 2.159337 42 H 2.822927 2.156633 1.092174 2.151042 3.420768 43 H 1.104521 2.148097 2.933440 4.194804 4.796614 44 H 1.099114 2.161435 2.849225 4.200215 4.925844 6 7 8 9 10 6 C 0.000000 7 C 1.376973 0.000000 8 C 2.353572 1.520252 0.000000 9 C 3.597936 2.459748 1.538588 0.000000 10 C 4.136251 2.771193 2.463201 1.564278 0.000000 11 H 5.172745 3.814514 3.412296 2.155828 1.107380 12 N 4.454808 3.204613 2.829899 2.549771 1.486736 13 C 4.421993 3.432775 2.590630 2.771004 2.507216 14 C 3.193112 2.532086 1.554884 2.540831 2.949496 15 H 2.904663 2.551821 2.177863 3.412863 3.608342 16 H 3.816818 3.402580 2.192336 3.107408 3.808895 17 H 4.983242 4.132931 3.487754 3.853271 3.425987 18 H 5.220002 4.232864 3.103789 2.944946 2.912747 19 C 5.876601 4.608394 4.251253 3.711868 2.437973 20 H 6.309933 5.155278 4.839819 4.569310 3.386511 21 H 6.539770 5.253996 4.630376 3.844248 2.803549 22 H 6.189466 4.880425 4.795863 4.137650 2.642558 23 C 3.911879 3.001933 2.534769 1.537141 2.604310 24 C 4.069003 3.618649 2.947846 2.525528 3.947374 25 C 3.037971 3.082689 2.591192 3.012565 4.421447 26 C 2.232780 2.297118 1.556273 2.678211 3.928863 27 H 3.155745 3.269551 2.228247 3.245012 4.562013 28 O 1.379361 2.282022 2.381205 3.765135 4.699055 29 O 3.457093 3.883408 3.672188 4.200368 5.551341 30 H 4.802359 4.312947 3.295072 2.769385 4.265189 31 H 4.742389 4.407008 3.965302 3.486359 4.774524 32 H 3.555395 2.712568 2.842096 2.194098 2.833643 33 H 4.980658 3.983924 3.483165 2.165549 2.878655 34 O 4.743655 3.744800 2.448360 1.435226 2.471911 35 H 5.339396 4.228027 3.013302 1.980227 2.390962 36 O 2.364771 3.635671 4.702449 5.929818 6.388298 37 C 3.650479 4.789993 6.003036 7.139924 7.454154 38 H 4.054505 5.058355 6.350018 7.497858 7.608364 39 H 3.989096 4.987088 6.273633 7.230819 7.524713 40 H 4.376834 5.629572 6.708092 7.918330 8.358028 41 H 3.369315 3.807601 5.310518 6.092158 5.929141 42 H 3.849725 3.355206 4.742862 4.974058 4.306575 43 H 4.324168 3.137110 3.695675 2.968643 2.196860 44 H 4.521887 3.295416 3.916071 3.527057 2.187601 11 12 13 14 15 11 H 0.000000 12 N 2.142065 0.000000 13 C 3.190860 1.458357 0.000000 14 C 3.878528 2.475919 1.536404 0.000000 15 H 4.630656 2.961243 2.172836 1.098140 0.000000 16 H 4.610735 3.365697 2.138781 1.100929 1.758694 17 H 4.078439 2.088877 1.101277 2.161831 2.342708 18 H 3.289645 2.139504 1.109322 2.188106 3.039700 19 C 2.467485 1.454786 2.410773 3.779129 4.229887 20 H 3.553902 2.099753 2.632665 4.055264 4.307146 21 H 2.482155 2.146014 2.755205 4.184001 4.833997 22 H 2.487089 2.106265 3.364611 4.576144 4.951267 23 C 2.858531 3.920739 4.305618 3.904957 4.670672 24 C 4.277016 5.064401 5.075257 4.321028 5.071983 25 C 5.062315 5.271684 5.066108 3.919782 4.421665 26 C 4.784105 4.374373 3.917491 2.563856 2.950521 27 H 5.349085 4.820145 4.052779 2.692525 3.149250 28 O 5.689610 4.970136 4.562633 3.093827 2.945659 29 O 6.200344 6.406649 6.194182 4.944455 5.292221 30 H 4.475272 5.244403 5.050783 4.397754 5.280499 31 H 4.988956 6.009074 6.132800 5.392251 6.096094 32 H 3.201210 4.187265 4.777641 4.307025 4.869451 33 H 2.692539 4.278614 4.805890 4.693933 5.540407 34 O 2.623612 3.079047 2.870792 2.901239 3.972898 35 H 2.324954 2.713269 2.561787 3.092453 4.152109 36 O 7.411258 6.645439 6.618375 5.357048 4.782355 37 C 8.446794 7.726289 7.833210 6.660535 6.027165 38 H 8.617121 7.722850 7.880913 6.829526 6.079091 39 H 8.440068 7.978364 8.241913 7.129515 6.613146 40 H 9.364258 8.606400 8.585011 7.317622 6.665388 41 H 6.820357 6.254942 6.793238 6.024039 5.494146 42 H 4.988444 4.751813 5.729399 5.467471 5.222596 43 H 2.405949 3.377428 4.561979 4.668712 5.050108 44 H 2.607940 2.536436 3.895349 4.326879 4.487425 16 17 18 19 20 16 H 0.000000 17 H 2.615856 0.000000 18 H 2.324238 1.751348 0.000000 19 C 4.526019 2.628166 2.689929 0.000000 20 H 4.741134 2.368349 2.982069 1.098966 0.000000 21 H 4.735079 3.084536 2.566341 1.110106 1.788053 22 H 5.428781 3.607913 3.725043 1.099042 1.770389 23 C 4.379195 5.380642 4.432039 4.970499 5.922315 24 C 4.474520 6.130510 5.093174 6.217582 7.092183 25 C 4.007786 5.996331 5.282433 6.612520 7.335221 26 C 2.646336 4.717079 4.274941 5.787167 6.339236 27 H 2.306989 4.774226 4.211189 6.165386 6.637098 28 O 3.310815 5.146813 5.165135 6.423282 6.839361 29 O 4.977248 7.072469 6.450314 7.772879 8.475517 30 H 4.322929 6.101951 4.838602 6.302637 7.152551 31 H 5.559571 7.195042 6.149260 7.110836 8.034427 32 H 4.945760 5.784847 5.115182 5.265781 6.198698 33 H 5.140371 5.890699 4.766298 5.061677 6.098973 34 O 3.026129 3.936556 2.483406 3.942588 4.754191 35 H 3.266577 3.549972 1.964374 3.276006 4.074185 36 O 5.852337 6.991618 7.479562 8.008313 8.323350 37 C 7.216648 8.151850 8.748139 9.019525 9.307150 38 H 7.461015 8.073549 8.869388 8.929475 9.113897 39 H 7.746459 8.659166 9.134429 9.244312 9.630886 40 H 7.749942 8.881171 9.462598 9.934722 10.197408 41 H 6.889757 7.136217 7.781748 7.350698 7.692035 42 H 6.512483 6.155778 6.659334 5.570938 6.043744 43 H 5.612364 5.362939 5.100729 4.057705 4.967767 44 H 5.386652 4.396382 4.634171 2.983957 3.656488 21 22 23 24 25 21 H 0.000000 22 H 1.789418 0.000000 23 C 5.050503 5.168010 0.000000 24 C 6.234117 6.560714 1.539319 0.000000 25 C 6.811663 7.036757 2.538996 1.522968 0.000000 26 C 6.095975 6.348874 3.024433 2.610141 1.540599 27 H 6.355032 6.867676 3.734814 3.096891 2.130646 28 O 6.930441 6.917137 4.090120 3.781167 2.452998 29 O 8.011524 8.159916 3.556236 2.400254 1.214180 30 H 6.149476 6.770807 2.178454 1.102617 2.145898 31 H 7.111249 7.349715 2.184544 1.097708 2.135330 32 H 5.530824 5.290269 1.098254 2.153396 2.777450 33 H 4.963792 5.157896 1.100266 2.181938 3.490946 34 O 3.693759 4.574564 2.358071 2.867830 3.566944 35 H 2.852671 3.974371 3.070557 3.789925 4.496937 36 O 8.776803 8.220199 5.999372 5.932445 4.685165 37 C 9.856983 9.112991 7.109460 7.109544 5.931013 38 H 9.845138 8.979994 7.623979 7.795667 6.672123 39 H 10.062185 9.234907 6.991513 7.026639 5.982357 40 H 10.745523 10.091238 7.866824 7.689449 6.401888 41 H 8.267786 7.199971 6.117721 6.659028 5.915053 42 H 6.474350 5.170175 5.079499 6.124471 5.910076 43 H 4.560331 3.665107 2.881238 4.329072 4.840953 44 H 3.812528 2.472467 4.117191 5.533246 5.798414 26 27 28 29 30 26 C 0.000000 27 H 1.100824 0.000000 28 O 1.441556 2.069594 0.000000 29 O 2.402714 2.848345 2.773648 0.000000 30 H 2.958291 3.068039 4.307439 3.009570 0.000000 31 H 3.515477 4.016198 4.508495 2.516785 1.772399 32 H 3.306518 4.225659 4.033213 3.581635 3.071141 33 H 4.066202 4.667964 5.185363 4.440754 2.526423 34 O 3.268073 3.383322 4.579899 4.763371 2.523372 35 H 4.058605 4.141920 5.282930 5.701940 3.438476 36 O 4.202402 4.930791 2.870113 4.499028 6.747901 37 C 5.580926 6.336742 4.278945 5.632263 7.996233 38 H 6.146532 6.902100 4.838799 6.515517 8.670099 39 H 5.883008 6.738911 4.728394 5.621977 7.996379 40 H 6.084107 6.716576 4.725636 5.944154 8.527179 41 H 5.540466 6.518488 4.617363 6.034483 7.621374 42 H 5.569757 6.601622 5.211080 6.424043 7.030499 43 H 4.814072 5.744985 5.271229 5.700689 5.049712 44 H 5.301734 6.139207 5.570811 6.733768 6.124471 31 32 33 34 35 31 H 0.000000 32 H 2.490714 0.000000 33 H 2.516030 1.765265 0.000000 34 O 3.839328 3.336710 2.570370 0.000000 35 H 4.722057 3.968920 3.092703 0.960520 0.000000 36 O 6.335799 5.432594 7.049305 7.075759 7.701222 37 C 7.393481 6.405415 8.108640 8.361121 8.964754 38 H 8.160650 6.908133 8.605025 8.749511 9.260566 39 H 7.167846 6.172971 7.920920 8.513009 9.142182 40 H 7.936690 7.222409 8.891114 9.061475 9.708587 41 H 6.998208 5.255153 6.956464 7.481072 7.914023 42 H 6.527347 4.221158 5.653421 6.379422 6.609050 43 H 4.750165 2.303901 3.030934 4.189090 4.342297 44 H 6.168837 3.745007 4.381364 4.649247 4.538899 36 37 38 39 40 36 O 0.000000 37 C 1.414300 0.000000 38 H 2.090359 1.101950 0.000000 39 H 2.088341 1.101727 1.807434 0.000000 40 H 2.014031 1.096437 1.784136 1.785375 0.000000 41 H 2.748054 2.556905 2.344481 2.387132 3.645397 42 H 4.609543 4.882099 4.713264 4.654068 5.976529 43 H 6.125400 6.885271 7.049799 6.654227 7.887192 44 H 6.290859 7.021830 6.932817 6.987522 8.059033 41 42 43 44 41 H 0.000000 42 H 2.438985 0.000000 43 H 4.961271 2.979079 0.000000 44 H 4.924500 2.763546 1.760956 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.210194 -1.554946 -1.539413 2 6 0 0.169141 -1.418079 -0.920132 3 6 0 1.287103 -2.165523 -1.288472 4 6 0 2.542721 -1.889381 -0.748249 5 6 0 2.749469 -0.840240 0.152944 6 6 0 1.623378 -0.110266 0.520154 7 6 0 0.380994 -0.431118 0.020563 8 6 0 -0.643743 0.512163 0.629908 9 6 0 -1.749844 0.715971 -0.419976 10 6 0 -2.263347 -0.723107 -0.755138 11 1 0 -3.156918 -0.593471 -1.396242 12 7 0 -2.600454 -1.524401 0.450961 13 6 0 -2.568742 -0.826788 1.731249 14 6 0 -1.238488 -0.085863 1.936165 15 1 0 -0.500237 -0.758367 2.392930 16 1 0 -1.420701 0.714389 2.669951 17 1 0 -2.694368 -1.566593 2.537299 18 1 0 -3.424423 -0.130818 1.849703 19 6 0 -3.834707 -2.274754 0.277787 20 1 0 -3.969466 -2.969932 1.118200 21 1 0 -4.731947 -1.623438 0.222260 22 1 0 -3.790357 -2.876766 -0.640640 23 6 0 -1.219783 1.495065 -1.634410 24 6 0 -0.607491 2.834206 -1.185745 25 6 0 0.564427 2.635595 -0.233594 26 6 0 0.345972 1.670507 0.947222 27 1 0 0.021160 2.289790 1.797398 28 8 0 1.581389 1.021161 1.308027 29 8 0 1.614159 3.230709 -0.368264 30 1 0 -1.371463 3.447100 -0.679314 31 1 0 -0.249309 3.407431 -2.050662 32 1 0 -0.450133 0.927940 -2.174937 33 1 0 -2.043872 1.668251 -2.342555 34 8 0 -2.809110 1.528281 0.107266 35 1 0 -3.593804 0.992237 0.246948 36 8 0 3.955861 -0.464549 0.681856 37 6 0 5.113253 -1.141716 0.232262 38 1 0 5.091732 -2.210071 0.501427 39 1 0 5.254624 -1.025759 -0.854187 40 1 0 5.958298 -0.670079 0.747655 41 1 0 3.385868 -2.493543 -1.081690 42 1 0 1.188441 -2.959575 -2.031835 43 1 0 -1.165778 -1.221988 -2.591616 44 1 0 -1.513286 -2.611092 -1.566631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4300824 0.2469015 0.1966969 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2150.7283712769 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.79D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005419 -0.000326 -0.005542 Ang= 0.89 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) = -1054.14676421 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0091 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 0.001217456 0.006285418 0.001372128 2 6 0.003481049 -0.003446043 -0.007225687 3 6 0.005920438 0.000559670 -0.005277935 4 6 0.010951818 -0.000127033 0.004031554 5 6 -0.001267498 0.000441531 0.012001637 6 6 -0.005972008 0.003166250 0.002604440 7 6 -0.004493805 -0.003377194 -0.005722254 8 6 0.004665996 -0.000922136 0.005602587 9 6 0.000394994 -0.002752435 -0.000442607 10 6 0.008717148 0.001908402 0.000679249 11 1 -0.000931005 -0.001552631 0.001949802 12 7 -0.005000121 -0.000582163 -0.003540916 13 6 -0.000844251 -0.001565770 0.000617887 14 6 -0.007246441 -0.004321246 0.001504717 15 1 0.000068017 0.001992455 -0.002370579 16 1 0.002802193 0.001790407 -0.000277118 17 1 0.002575805 0.002681283 -0.000980221 18 1 -0.000252783 -0.000073115 0.002017512 19 6 0.003089839 -0.001647892 0.000631692 20 1 -0.000476158 0.002208111 -0.000022516 21 1 0.000995565 -0.000888556 -0.000369993 22 1 -0.002403393 0.000339989 0.000515791 23 6 0.005112032 0.002260123 -0.001737462 24 6 -0.002523308 0.002806768 -0.001786529 25 6 0.001557807 0.007336528 0.001831309 26 6 -0.008680052 -0.001327081 -0.008932134 27 1 0.003778557 -0.001836640 0.001561292 28 8 0.000995030 0.001745310 0.004269770 29 8 0.000743027 -0.002197263 -0.000588771 30 1 0.002837420 -0.001451823 -0.000113096 31 1 -0.001195090 -0.002332502 0.001504089 32 1 -0.002258613 -0.001734516 -0.000951410 33 1 -0.001684894 -0.001449044 0.002409171 34 8 -0.004872776 0.004398763 0.003861163 35 1 0.000952895 -0.003605593 -0.004703315 36 8 -0.001406927 -0.000917163 -0.005223356 37 6 0.001129477 0.000580772 0.004705238 38 1 0.000029046 0.002645561 -0.001056785 39 1 -0.000013474 -0.002893813 -0.000191427 40 1 0.000101504 -0.000409586 -0.002860319 41 1 -0.003520764 0.000039837 -0.000414236 42 1 -0.002285860 -0.000255932 0.002192160 43 1 -0.001338756 -0.002306561 0.000049058 44 1 -0.003449134 0.000786555 -0.001123581 ------------------------------------------------------------------- Cartesian Forces: Max 0.012001637 RMS 0.003351058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007591373 RMS 0.001529937 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= -2.73D-02 DEPred=-2.90D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 5.0454D-01 1.0143D+00 Trust test= 9.42D-01 RLast= 3.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.00441 0.00597 0.00741 0.00823 Eigenvalues --- 0.00940 0.01213 0.01404 0.01490 0.01527 Eigenvalues --- 0.01796 0.01967 0.02028 0.02285 0.02388 Eigenvalues --- 0.02475 0.02632 0.02747 0.02778 0.02794 Eigenvalues --- 0.02833 0.03093 0.03500 0.03793 0.04024 Eigenvalues --- 0.04240 0.04296 0.04606 0.04712 0.04820 Eigenvalues --- 0.04955 0.05241 0.05539 0.05713 0.05736 Eigenvalues --- 0.06096 0.06326 0.06770 0.07131 0.07353 Eigenvalues --- 0.07519 0.07794 0.07913 0.08124 0.08489 Eigenvalues --- 0.08837 0.09153 0.09273 0.09329 0.09407 Eigenvalues --- 0.09927 0.09988 0.10134 0.10687 0.11201 Eigenvalues --- 0.11522 0.12651 0.14406 0.15943 0.15991 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16188 0.16245 0.17030 0.17980 Eigenvalues --- 0.18817 0.20167 0.21039 0.22567 0.23930 Eigenvalues --- 0.24429 0.24597 0.24972 0.24995 0.25020 Eigenvalues --- 0.25504 0.26508 0.26811 0.27021 0.27956 Eigenvalues --- 0.28138 0.28808 0.29085 0.29573 0.30453 Eigenvalues --- 0.31676 0.31867 0.31902 0.31957 0.31966 Eigenvalues --- 0.31973 0.31975 0.31985 0.32014 0.32031 Eigenvalues --- 0.32048 0.32076 0.32084 0.32108 0.32117 Eigenvalues --- 0.32146 0.32152 0.32227 0.33265 0.33465 Eigenvalues --- 0.34100 0.36021 0.37357 0.37386 0.43170 Eigenvalues --- 0.43595 0.45780 0.47301 0.49866 0.50136 Eigenvalues --- 0.54746 0.54978 0.55882 0.57916 0.59664 Eigenvalues --- 0.99494 RFO step: Lambda=-2.95132723D-03 EMin= 4.15038915D-03 Quartic linear search produced a step of 0.21218. Iteration 1 RMS(Cart)= 0.03286336 RMS(Int)= 0.00047282 Iteration 2 RMS(Cart)= 0.00066054 RMS(Int)= 0.00014792 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00014792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86890 -0.00015 0.00265 -0.00361 -0.00076 2.86814 R2 2.93740 -0.00132 0.00224 -0.00903 -0.00673 2.93067 R3 2.08724 -0.00252 -0.00416 -0.00498 -0.00914 2.07810 R4 2.07702 -0.00223 -0.00652 -0.00139 -0.00791 2.06911 R5 2.63492 0.00648 0.02085 -0.00798 0.01291 2.64783 R6 2.60747 0.00664 0.01691 -0.00322 0.01365 2.62112 R7 2.63525 0.00759 0.01970 -0.00415 0.01568 2.65094 R8 2.06391 -0.00301 -0.00450 -0.00605 -0.01056 2.05335 R9 2.64264 0.00749 0.01903 -0.00328 0.01585 2.65849 R10 2.05893 -0.00324 -0.00485 -0.00645 -0.01131 2.04762 R11 2.62922 0.00591 0.01774 -0.00565 0.01205 2.64127 R12 2.58849 -0.00467 -0.00194 -0.00918 -0.01112 2.57737 R13 2.60210 0.00679 0.01630 -0.00257 0.01367 2.61577 R14 2.60661 0.00012 0.00568 -0.00377 0.00207 2.60869 R15 2.87286 0.00024 0.00482 -0.00560 -0.00101 2.87185 R16 2.90751 0.00002 0.00390 0.00016 0.00376 2.91127 R17 2.93831 0.00089 0.00440 0.00039 0.00482 2.94312 R18 2.94093 -0.00042 0.00341 -0.00664 -0.00331 2.93762 R19 2.95606 0.00013 0.00447 -0.01124 -0.00672 2.94934 R20 2.90478 0.00002 -0.00161 0.00257 0.00094 2.90571 R21 2.71218 0.00385 0.00911 0.00104 0.01015 2.72233 R22 2.09264 -0.00229 -0.00393 -0.00443 -0.00836 2.08428 R23 2.80952 0.00086 0.00670 -0.00590 0.00077 2.81030 R24 2.75590 0.00051 0.00322 -0.00001 0.00322 2.75912 R25 2.74915 -0.00050 -0.00083 -0.00074 -0.00157 2.74757 R26 2.90338 -0.00025 -0.00042 0.00104 0.00068 2.90406 R27 2.08111 -0.00276 -0.00628 -0.00371 -0.00998 2.07113 R28 2.09632 -0.00098 -0.00198 -0.00154 -0.00352 2.09279 R29 2.07518 -0.00275 -0.00716 -0.00271 -0.00987 2.06531 R30 2.08045 -0.00280 -0.00579 -0.00431 -0.01010 2.07035 R31 2.07674 -0.00217 -0.00631 -0.00141 -0.00771 2.06903 R32 2.09780 -0.00065 -0.00195 -0.00036 -0.00231 2.09549 R33 2.07689 -0.00229 -0.00627 -0.00188 -0.00815 2.06873 R34 2.90889 0.00047 0.00184 -0.00075 0.00109 2.90998 R35 2.07540 -0.00268 -0.00610 -0.00346 -0.00956 2.06584 R36 2.07920 -0.00277 -0.00628 -0.00371 -0.01000 2.06921 R37 2.87799 -0.00047 0.00173 -0.00553 -0.00382 2.87417 R38 2.08365 -0.00244 -0.00477 -0.00404 -0.00881 2.07483 R39 2.07437 -0.00248 -0.00733 -0.00150 -0.00883 2.06553 R40 2.91131 0.00334 0.00403 0.00832 0.01235 2.92366 R41 2.29447 -0.00178 0.00120 -0.00339 -0.00220 2.29227 R42 2.08026 -0.00308 -0.00620 -0.00497 -0.01116 2.06909 R43 2.72415 0.00334 0.00324 0.00755 0.01078 2.73493 R44 1.81512 0.00592 0.00782 0.00380 0.01162 1.82674 R45 2.67264 0.00135 -0.00037 0.00416 0.00379 2.67643 R46 2.08238 -0.00216 -0.00563 -0.00212 -0.00775 2.07464 R47 2.08196 -0.00223 -0.00579 -0.00220 -0.00799 2.07397 R48 2.07197 -0.00278 -0.00764 -0.00228 -0.00992 2.06205 A1 1.94069 0.00122 0.00159 0.00085 0.00218 1.94286 A2 1.90168 0.00067 0.00240 0.01317 0.01569 1.91737 A3 1.92546 0.00083 0.00141 0.01083 0.01201 1.93747 A4 1.92471 -0.00065 0.00088 -0.00065 -0.00003 1.92468 A5 1.91759 -0.00267 -0.00634 -0.02748 -0.03357 1.88403 A6 1.85164 0.00059 0.00015 0.00379 0.00363 1.85526 A7 2.18021 0.00299 0.00557 0.00871 0.01422 2.19442 A8 2.07383 -0.00270 -0.00641 -0.00788 -0.01456 2.05927 A9 2.02687 -0.00032 0.00071 -0.00302 -0.00257 2.02430 A10 2.10999 0.00037 -0.00015 0.00227 0.00208 2.11207 A11 2.09105 0.00078 0.00211 0.00388 0.00599 2.09704 A12 2.08171 -0.00115 -0.00194 -0.00590 -0.00785 2.07386 A13 2.13096 -0.00060 -0.00309 0.00050 -0.00256 2.12840 A14 2.05830 0.00178 0.00547 0.00629 0.01175 2.07005 A15 2.09304 -0.00118 -0.00241 -0.00696 -0.00939 2.08365 A16 2.03090 0.00010 0.00298 -0.00223 0.00061 2.03151 A17 2.19545 0.00058 0.00040 0.00211 0.00258 2.19803 A18 2.05671 -0.00068 -0.00338 0.00014 -0.00317 2.05354 A19 2.10859 0.00018 -0.00078 -0.00011 -0.00124 2.10736 A20 2.22150 -0.00017 0.00138 -0.00480 -0.00316 2.21834 A21 1.95078 0.00003 -0.00051 0.00607 0.00549 1.95626 A22 2.15622 0.00020 0.00012 0.00081 0.00100 2.15723 A23 2.23139 0.00109 0.00318 0.00317 0.00609 2.23748 A24 1.89459 -0.00131 -0.00338 -0.00480 -0.00818 1.88642 A25 1.86844 -0.00056 -0.00007 0.01007 0.01008 1.87852 A26 1.93469 0.00046 0.00084 0.00712 0.00816 1.94284 A27 1.68593 0.00114 0.00202 0.01498 0.01698 1.70291 A28 1.92754 0.00003 -0.00071 -0.00851 -0.00963 1.91791 A29 2.09177 -0.00070 -0.00180 -0.01303 -0.01487 2.07690 A30 1.93717 -0.00017 0.00028 -0.00470 -0.00469 1.93247 A31 1.83417 0.00062 -0.00077 0.00009 -0.00089 1.83328 A32 1.93729 0.00033 -0.00034 0.00772 0.00745 1.94474 A33 1.93359 -0.00038 0.00250 -0.00345 -0.00097 1.93262 A34 1.99347 -0.00151 -0.00369 -0.00774 -0.01148 1.98199 A35 1.93597 0.00091 0.00691 0.00210 0.00912 1.94509 A36 1.83162 0.00002 -0.00416 0.00125 -0.00289 1.82872 A37 1.95844 0.00095 0.00346 0.00436 0.00762 1.96606 A38 1.89363 -0.00023 -0.00141 0.00836 0.00720 1.90083 A39 1.84888 0.00131 0.00507 0.01450 0.01957 1.86845 A40 1.85588 -0.00029 -0.00259 0.00010 -0.00281 1.85306 A41 1.97843 -0.00141 -0.00483 -0.01470 -0.01943 1.95900 A42 1.92814 -0.00033 0.00044 -0.01225 -0.01210 1.91604 A43 2.03693 0.00034 0.00404 0.01125 0.01476 2.05169 A44 1.95389 -0.00023 0.00033 0.01266 0.01229 1.96617 A45 1.94946 0.00083 0.00037 0.01793 0.01764 1.96710 A46 1.94615 0.00119 -0.00021 0.00701 0.00674 1.95289 A47 1.89518 -0.00188 -0.00362 -0.02406 -0.02769 1.86749 A48 1.95744 0.00085 0.00584 0.01118 0.01716 1.97460 A49 1.90192 0.00076 0.00297 0.00126 0.00427 1.90619 A50 1.92950 -0.00165 -0.00451 -0.00519 -0.00985 1.91966 A51 1.82897 0.00067 -0.00055 0.00911 0.00869 1.83766 A52 1.98735 -0.00114 0.00066 -0.00713 -0.00664 1.98071 A53 1.90480 -0.00064 -0.00288 -0.01030 -0.01321 1.89159 A54 1.92163 -0.00015 0.00102 -0.00668 -0.00569 1.91594 A55 1.92007 0.00063 -0.00117 -0.00462 -0.00596 1.91411 A56 1.87144 0.00101 0.00142 0.01800 0.01944 1.89088 A57 1.85374 0.00043 0.00112 0.01255 0.01363 1.86737 A58 1.91694 -0.00068 -0.00298 -0.00121 -0.00418 1.91277 A59 1.97041 0.00177 0.00653 0.00521 0.01176 1.98217 A60 1.92598 -0.00041 -0.00186 -0.00090 -0.00276 1.92322 A61 1.88629 -0.00059 -0.00147 -0.00300 -0.00444 1.88184 A62 1.87287 0.00075 0.00176 0.00496 0.00671 1.87958 A63 1.88830 -0.00087 -0.00218 -0.00510 -0.00726 1.88104 A64 1.92604 0.00005 -0.00067 -0.00475 -0.00542 1.92062 A65 1.94849 -0.00080 -0.00103 -0.00232 -0.00335 1.94513 A66 1.90709 -0.00021 -0.00183 -0.00797 -0.00996 1.89713 A67 1.89013 0.00097 0.00223 0.01382 0.01600 1.90613 A68 1.92686 -0.00064 0.00038 -0.01129 -0.01102 1.91584 A69 1.86440 0.00064 0.00104 0.01295 0.01403 1.87843 A70 1.95504 0.00050 0.00259 -0.00821 -0.00587 1.94916 A71 1.91967 -0.00164 -0.00421 -0.01294 -0.01706 1.90261 A72 1.93310 0.00135 0.00375 0.01496 0.01877 1.95187 A73 1.89494 0.00061 0.00215 0.00043 0.00252 1.89746 A74 1.88559 -0.00136 -0.00530 -0.00275 -0.00798 1.87762 A75 1.87309 0.00054 0.00088 0.00922 0.01017 1.88326 A76 2.03955 -0.00129 -0.00398 -0.00491 -0.00896 2.03059 A77 2.13177 0.00221 0.00638 0.00549 0.01182 2.14360 A78 2.11139 -0.00092 -0.00241 -0.00001 -0.00247 2.10892 A79 1.98249 0.00065 0.00164 0.00545 0.00708 1.98957 A80 1.96984 -0.00032 -0.00024 0.00429 0.00374 1.97358 A81 1.83462 0.00074 0.00270 -0.00218 0.00033 1.83495 A82 1.85603 0.00122 0.00275 0.02169 0.02415 1.88017 A83 1.93103 -0.00135 -0.00354 -0.01207 -0.01554 1.91549 A84 1.88912 -0.00113 -0.00382 -0.01981 -0.02339 1.86573 A85 1.82617 -0.00046 0.00008 0.00642 0.00615 1.83233 A86 1.91825 -0.00121 0.00844 -0.01841 -0.00997 1.90828 A87 2.05632 -0.00036 -0.00328 0.00181 -0.00146 2.05486 A88 1.95042 0.00032 0.00517 -0.00500 0.00015 1.95057 A89 1.94776 0.00037 0.00492 -0.00434 0.00055 1.94831 A90 1.84973 -0.00061 -0.00669 0.00596 -0.00071 1.84902 A91 1.92349 -0.00202 -0.00616 -0.01331 -0.01953 1.90396 A92 1.89365 0.00104 0.00127 0.00933 0.01062 1.90427 A93 1.89586 0.00102 0.00133 0.00914 0.01049 1.90636 D1 2.99622 -0.00019 -0.00164 -0.00420 -0.00561 2.99061 D2 -0.22091 -0.00087 -0.00398 -0.04050 -0.04423 -0.26514 D3 -1.16201 0.00023 0.00202 0.00435 0.00646 -1.15555 D4 1.90404 -0.00045 -0.00032 -0.03195 -0.03216 1.87188 D5 0.86407 0.00180 0.00435 0.02266 0.02729 0.89137 D6 -2.35306 0.00112 0.00201 -0.01363 -0.01133 -2.36438 D7 0.79375 0.00075 0.00452 0.02802 0.03283 0.82658 D8 2.83907 0.00081 0.00249 0.03598 0.03849 2.87757 D9 -1.37371 0.00102 0.00500 0.03367 0.03872 -1.33499 D10 -1.31774 -0.00047 -0.00010 0.01129 0.01151 -1.30623 D11 0.72758 -0.00040 -0.00213 0.01924 0.01718 0.74476 D12 2.79799 -0.00020 0.00038 0.01693 0.01740 2.81539 D13 2.93045 0.00079 0.00301 0.02338 0.02663 2.95707 D14 -1.30742 0.00085 0.00098 0.03133 0.03229 -1.27512 D15 0.76299 0.00105 0.00349 0.02902 0.03251 0.79550 D16 3.04044 -0.00084 -0.00253 -0.02765 -0.03051 3.00992 D17 -0.06920 -0.00094 -0.00308 -0.03664 -0.03997 -0.10917 D18 -0.02744 -0.00008 0.00000 0.00798 0.00791 -0.01953 D19 -3.13708 -0.00018 -0.00054 -0.00101 -0.00154 -3.13862 D20 -2.99485 0.00132 0.00486 0.05145 0.05596 -2.93888 D21 0.09367 0.00076 0.00274 0.02915 0.03158 0.12525 D22 0.07776 0.00086 0.00292 0.01883 0.02190 0.09966 D23 -3.11690 0.00030 0.00080 -0.00346 -0.00249 -3.11940 D24 -0.02900 -0.00037 -0.00147 -0.01704 -0.01849 -0.04749 D25 -3.12524 -0.00021 -0.00083 -0.01256 -0.01331 -3.13855 D26 3.08081 -0.00024 -0.00085 -0.00791 -0.00891 3.07189 D27 -0.01544 -0.00008 -0.00021 -0.00344 -0.00373 -0.01917 D28 0.03705 0.00010 0.00022 -0.00048 -0.00021 0.03684 D29 -3.08702 -0.00008 -0.00003 -0.00204 -0.00210 -3.08911 D30 3.13241 0.00001 -0.00024 -0.00470 -0.00490 3.12752 D31 0.00835 -0.00016 -0.00050 -0.00626 -0.00678 0.00156 D32 0.01116 0.00062 0.00251 0.02649 0.02892 0.04007 D33 -3.05108 0.00001 0.00100 0.00631 0.00717 -3.04391 D34 3.13667 0.00079 0.00278 0.02795 0.03069 -3.11582 D35 0.07443 0.00018 0.00127 0.00776 0.00895 0.08338 D36 0.06299 -0.00017 -0.00083 -0.01146 -0.01225 0.05073 D37 -3.06085 -0.00036 -0.00115 -0.01301 -0.01419 -3.07504 D38 -0.07150 -0.00117 -0.00431 -0.03735 -0.04171 -0.11321 D39 3.11429 -0.00076 -0.00267 -0.01897 -0.02189 3.09240 D40 3.00212 -0.00066 -0.00292 -0.02048 -0.02332 2.97880 D41 -0.09527 -0.00025 -0.00129 -0.00210 -0.00350 -0.09877 D42 2.74765 0.00138 0.00386 0.03752 0.04157 2.78923 D43 -0.32057 0.00081 0.00249 0.01905 0.02163 -0.29894 D44 -0.50471 0.00021 0.00047 0.00372 0.00437 -0.50034 D45 1.59861 0.00016 0.00006 0.00377 0.00376 1.60237 D46 -2.66936 0.00066 0.00158 0.00787 0.00941 -2.65995 D47 2.59023 -0.00026 -0.00134 -0.01577 -0.01684 2.57340 D48 -1.58963 -0.00030 -0.00176 -0.01573 -0.01744 -1.60708 D49 0.42558 0.00020 -0.00024 -0.01162 -0.01179 0.41379 D50 0.98312 -0.00106 -0.00394 -0.02338 -0.02740 0.95572 D51 -1.18033 0.00019 0.00130 -0.01850 -0.01716 -1.19749 D52 3.07517 0.00019 0.00509 -0.02265 -0.01756 3.05762 D53 -1.12474 -0.00129 -0.00451 -0.03330 -0.03790 -1.16264 D54 2.99499 -0.00005 0.00073 -0.02842 -0.02765 2.96733 D55 0.96731 -0.00004 0.00452 -0.03257 -0.02805 0.93926 D56 2.87393 -0.00038 -0.00236 -0.00405 -0.00667 2.86726 D57 0.71048 0.00087 0.00288 0.00083 0.00357 0.71405 D58 -1.31720 0.00087 0.00667 -0.00332 0.00317 -1.31403 D59 -1.67269 0.00052 0.00183 0.01779 0.01958 -1.65311 D60 0.48003 0.00004 -0.00144 -0.00107 -0.00243 0.47760 D61 2.50829 0.00010 -0.00116 0.00431 0.00320 2.51149 D62 0.39517 0.00013 0.00183 0.02938 0.03108 0.42625 D63 2.54789 -0.00034 -0.00144 0.01052 0.00907 2.55696 D64 -1.70704 -0.00028 -0.00117 0.01590 0.01470 -1.69233 D65 2.75820 -0.00099 -0.00112 -0.00120 -0.00237 2.75583 D66 -1.37227 -0.00146 -0.00439 -0.02006 -0.02437 -1.39664 D67 0.65599 -0.00140 -0.00412 -0.01468 -0.01874 0.63725 D68 1.50476 -0.00113 -0.00206 0.01146 0.00928 1.51404 D69 -2.66390 0.00073 0.00262 0.04766 0.05019 -2.61371 D70 -0.60864 -0.00034 -0.00044 0.02468 0.02417 -0.58446 D71 -0.48493 -0.00095 -0.00267 -0.00598 -0.00859 -0.49351 D72 1.62960 0.00091 0.00201 0.03023 0.03232 1.66192 D73 -2.59832 -0.00017 -0.00105 0.00724 0.00630 -2.59202 D74 -2.76521 -0.00012 -0.00008 0.02512 0.02509 -2.74012 D75 -0.65068 0.00174 0.00460 0.06132 0.06600 -0.58469 D76 1.40458 0.00067 0.00154 0.03833 0.03998 1.44456 D77 -1.21414 -0.00016 -0.00074 0.00925 0.00864 -1.20550 D78 3.00128 -0.00023 0.00064 -0.00339 -0.00262 2.99866 D79 0.87944 0.00123 0.00500 0.02080 0.02564 0.90508 D80 0.91317 -0.00022 -0.00399 0.01433 0.01049 0.92366 D81 -1.15458 -0.00029 -0.00260 0.00169 -0.00077 -1.15535 D82 3.00675 0.00118 0.00175 0.02588 0.02749 3.03424 D83 2.97857 -0.00056 -0.00679 0.01220 0.00547 2.98405 D84 0.91082 -0.00063 -0.00541 -0.00043 -0.00579 0.90503 D85 -1.21103 0.00084 -0.00106 0.02375 0.02247 -1.18856 D86 -0.97077 -0.00043 -0.00178 -0.00756 -0.00933 -0.98010 D87 1.13221 0.00030 -0.00011 0.00515 0.00499 1.13719 D88 -3.09258 0.00047 -0.00063 0.01469 0.01396 -3.07862 D89 -3.04040 -0.00044 0.00205 -0.00796 -0.00568 -3.04608 D90 -0.93743 0.00029 0.00372 0.00475 0.00863 -0.92880 D91 1.12097 0.00046 0.00320 0.01428 0.01761 1.13858 D92 1.11888 -0.00069 -0.00147 -0.00686 -0.00829 1.11060 D93 -3.06133 0.00003 0.00020 0.00585 0.00603 -3.05530 D94 -1.00292 0.00020 -0.00031 0.01538 0.01500 -0.98792 D95 -1.91099 -0.00069 -0.00488 -0.01789 -0.02277 -1.93376 D96 0.11902 0.00040 -0.00029 -0.01862 -0.01886 0.10017 D97 2.28008 -0.00090 -0.00336 -0.02603 -0.02943 2.25064 D98 2.28219 -0.00024 -0.00052 -0.00914 -0.00995 2.27224 D99 -1.72403 0.00109 0.00411 0.04080 0.04474 -1.67928 D100 0.12726 -0.00147 -0.00549 -0.01563 -0.02092 0.10634 D101 2.40423 -0.00015 -0.00085 0.03430 0.03377 2.43800 D102 -1.95359 0.00007 0.00087 0.00270 0.00338 -1.95022 D103 0.32338 0.00140 0.00550 0.05264 0.05807 0.38145 D104 -0.90587 0.00057 0.00389 0.01761 0.02167 -0.88420 D105 -3.00161 0.00011 0.00270 0.02737 0.03018 -2.97143 D106 1.26879 -0.00004 0.00221 0.02462 0.02712 1.29592 D107 3.09827 -0.00025 -0.00071 -0.02974 -0.03054 3.06773 D108 1.00253 -0.00071 -0.00191 -0.01999 -0.02203 0.98050 D109 -1.01025 -0.00087 -0.00239 -0.02273 -0.02509 -1.03534 D110 2.98853 -0.00055 -0.00418 -0.03102 -0.03529 2.95323 D111 -1.18824 -0.00060 -0.00373 -0.03221 -0.03605 -1.22429 D112 0.92720 -0.00080 -0.00334 -0.03582 -0.03929 0.88791 D113 -0.97358 0.00049 0.00213 0.01309 0.01535 -0.95823 D114 1.13284 0.00044 0.00258 0.01190 0.01459 1.14743 D115 -3.03491 0.00025 0.00297 0.00829 0.01135 -3.02356 D116 0.61780 -0.00028 -0.00296 -0.03137 -0.03417 0.58363 D117 -1.52659 0.00089 0.00125 -0.00924 -0.00793 -1.53452 D118 2.74794 -0.00048 -0.00025 -0.03154 -0.03177 2.71618 D119 2.70956 -0.00138 -0.00565 -0.05607 -0.06160 2.64796 D120 0.56517 -0.00020 -0.00143 -0.03393 -0.03536 0.52981 D121 -1.44348 -0.00158 -0.00294 -0.05624 -0.05920 -1.50267 D122 -1.57244 -0.00104 -0.00706 -0.04727 -0.05418 -1.62662 D123 2.56635 0.00014 -0.00285 -0.02513 -0.02794 2.53841 D124 0.55770 -0.00124 -0.00435 -0.04743 -0.05178 0.50593 D125 1.05981 0.00025 0.00244 0.01125 0.01371 1.07352 D126 -1.04926 0.00027 0.00086 0.02507 0.02584 -1.02342 D127 -3.11691 -0.00020 0.00003 0.01255 0.01253 -3.10437 D128 -1.07780 0.00058 0.00270 0.00812 0.01088 -1.06692 D129 3.09632 0.00060 0.00111 0.02194 0.02300 3.11933 D130 1.02867 0.00013 0.00029 0.00942 0.00970 1.03837 D131 -3.11333 -0.00040 -0.00004 -0.00923 -0.00916 -3.12249 D132 1.06079 -0.00038 -0.00163 0.00459 0.00296 1.06375 D133 -1.00686 -0.00085 -0.00245 -0.00793 -0.01034 -1.01720 D134 -0.84764 0.00027 -0.00016 -0.01967 -0.01988 -0.86752 D135 2.32683 0.00042 0.00005 -0.03941 -0.03953 2.28730 D136 1.27568 -0.00105 -0.00233 -0.04092 -0.04324 1.23244 D137 -1.83304 -0.00089 -0.00212 -0.06066 -0.06289 -1.89592 D138 -2.98144 -0.00082 -0.00295 -0.03129 -0.03420 -3.01564 D139 0.19303 -0.00066 -0.00274 -0.05104 -0.05384 0.13919 D140 0.54167 0.00041 0.00061 0.01984 0.02061 0.56228 D141 -1.63545 -0.00050 -0.00213 -0.00515 -0.00749 -1.64294 D142 2.60010 0.00085 0.00269 0.01228 0.01486 2.61496 D143 -2.63239 0.00032 0.00057 0.03945 0.04012 -2.59226 D144 1.47367 -0.00060 -0.00217 0.01446 0.01202 1.48570 D145 -0.57396 0.00076 0.00266 0.03189 0.03438 -0.53958 D146 0.59513 -0.00033 -0.00141 -0.03004 -0.03142 0.56371 D147 -1.55167 -0.00082 -0.00310 -0.02843 -0.03143 -1.58310 D148 2.70433 -0.00088 -0.00214 -0.03633 -0.03864 2.66569 D149 -1.11481 0.00103 0.00009 0.01106 0.01108 -1.10373 D150 1.04788 -0.00108 -0.00058 -0.01334 -0.01386 1.03403 D151 3.10875 -0.00002 -0.00027 -0.00109 -0.00136 3.10739 Item Value Threshold Converged? Maximum Force 0.007591 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.154759 0.001800 NO RMS Displacement 0.032861 0.001200 NO Predicted change in Energy=-2.085890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014131 0.055395 -0.040902 2 6 0 0.067890 -0.008863 1.474540 3 6 0 1.233293 -0.016152 2.252399 4 6 0 1.169728 0.080048 3.650467 5 6 0 -0.050768 0.243963 4.330641 6 6 0 -1.204458 0.260363 3.541782 7 6 0 -1.127979 0.073673 2.172358 8 6 0 -2.542318 0.075422 1.616308 9 6 0 -2.486627 0.681942 0.201245 10 6 0 -1.427975 -0.172129 -0.564051 11 1 0 -1.480127 0.146775 -1.618609 12 7 0 -1.702870 -1.630287 -0.465021 13 6 0 -2.945064 -2.040896 0.183161 14 6 0 -3.127175 -1.366594 1.552026 15 1 0 -2.644767 -1.968945 2.325927 16 1 0 -4.197412 -1.343256 1.785154 17 1 0 -2.891126 -3.126934 0.320334 18 1 0 -3.840869 -1.870029 -0.445174 19 6 0 -1.464339 -2.331364 -1.716251 20 1 0 -1.493116 -3.412050 -1.542866 21 1 0 -2.206158 -2.094426 -2.505676 22 1 0 -0.471590 -2.083138 -2.105171 23 6 0 -2.150537 2.181737 0.245800 24 6 0 -3.168451 2.924634 1.130802 25 6 0 -3.136565 2.422895 2.566251 26 6 0 -3.210768 0.889661 2.759432 27 1 0 -4.261077 0.624093 2.918068 28 8 0 -2.495622 0.512823 3.959900 29 8 0 -3.071103 3.167446 3.521640 30 1 0 -4.176603 2.767939 0.725120 31 1 0 -2.978713 4.000845 1.152969 32 1 0 -1.143139 2.354285 0.633679 33 1 0 -2.186023 2.579848 -0.773623 34 8 0 -3.777725 0.613403 -0.434121 35 1 0 -3.744060 -0.024759 -1.159426 36 8 0 -0.201834 0.403754 5.676685 37 6 0 0.970739 0.470154 6.468254 38 1 0 1.545227 -0.464333 6.423825 39 1 0 1.617078 1.303594 6.164730 40 1 0 0.631954 0.632792 7.492689 41 1 0 2.095470 0.073517 4.213537 42 1 0 2.207639 -0.076021 1.775183 43 1 0 0.396440 1.026520 -0.387397 44 1 0 0.659854 -0.706752 -0.489273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517756 0.000000 3 C 2.598212 1.401171 0.000000 4 C 3.868103 2.440617 1.402815 0.000000 5 C 4.376090 2.869724 2.456738 1.406810 0.000000 6 C 3.789802 2.442303 2.771569 2.383502 1.397701 7 C 2.490637 1.387035 2.364335 2.732088 2.418175 8 C 3.046667 2.615414 3.829913 4.232860 3.688337 9 C 2.589398 2.936673 4.304923 5.062443 4.814265 10 C 1.550845 2.533796 3.878023 4.957198 5.101749 11 H 2.174929 3.462391 4.730105 5.898249 6.119321 12 N 2.443254 3.086503 4.314030 5.302292 5.407461 13 C 3.633384 3.856775 5.083306 5.783782 5.549696 14 C 3.798325 3.472445 4.618213 4.995958 4.447345 15 H 4.095067 3.453301 4.342597 4.528040 3.955334 16 H 4.798730 4.479943 5.609998 5.857592 5.117952 17 H 4.324145 4.450880 5.515493 6.153459 5.959291 18 H 4.328015 4.735782 6.038284 6.758931 6.453080 19 C 3.269447 4.233543 5.328002 6.446307 6.722752 20 H 4.068275 4.808655 5.776631 6.801191 7.067170 21 H 3.953040 5.036168 6.228027 7.350037 7.539828 22 H 3.011719 4.172288 5.115415 6.364014 6.856543 23 C 3.047838 3.351112 4.506380 5.199328 4.984971 24 C 4.442325 4.381491 5.411243 5.767163 5.210079 25 C 4.725377 4.168190 5.014290 5.020817 4.169288 26 C 4.351764 3.634266 4.563688 4.542923 3.587649 27 H 5.230328 4.606991 5.571457 5.506908 4.457193 28 O 4.744947 3.608430 4.135236 3.703759 2.487378 29 O 5.647587 4.912518 5.502189 5.247215 4.280615 30 H 5.050439 5.127181 6.273015 6.660755 6.032641 31 H 5.094018 5.046084 5.923344 6.230546 5.725787 32 H 2.660682 2.785338 3.726480 4.429731 4.394800 33 H 3.427888 4.103143 5.252403 6.089551 6.005763 34 O 3.852812 4.338082 5.720491 6.437826 6.060499 35 H 3.921928 4.633465 6.034456 6.876872 6.622195 36 O 5.732260 4.230961 3.736529 2.468102 1.363887 37 C 6.592135 5.097232 4.251925 2.851614 2.379922 38 H 6.663864 5.185114 4.207014 2.851117 2.725858 39 H 6.529726 5.110813 4.146729 2.831732 2.695998 40 H 7.580904 6.078488 5.314450 3.918852 3.258196 41 H 4.736302 3.408808 2.144167 1.083554 2.156177 42 H 2.850774 2.161810 1.086587 2.149025 3.425370 43 H 1.099683 2.155637 2.959056 4.218783 4.803361 44 H 1.094926 2.166571 2.884879 4.244582 4.963912 6 7 8 9 10 6 C 0.000000 7 C 1.384205 0.000000 8 C 2.351919 1.519720 0.000000 9 C 3.602898 2.470061 1.540575 0.000000 10 C 4.134595 2.763756 2.461099 1.560723 0.000000 11 H 5.168997 3.807989 3.405588 2.147397 1.102956 12 N 4.458413 3.192138 2.818873 2.530728 1.487144 13 C 4.427848 3.424924 2.587454 2.761220 2.520352 14 C 3.209822 2.540859 1.557433 2.536022 2.965098 15 H 2.919351 2.548827 2.166446 3.400953 3.614015 16 H 3.822972 3.402798 2.186434 3.088201 3.815768 17 H 4.969544 4.096653 3.472219 3.832145 3.413770 18 H 5.233073 4.241370 3.117807 2.960470 2.952804 19 C 5.867836 4.584607 4.249777 3.715087 2.447690 20 H 6.278821 5.107492 4.821169 4.559578 3.385176 21 H 6.566596 5.267554 4.670332 3.887712 2.840899 22 H 6.157692 4.835281 4.774590 4.126208 2.634707 23 C 3.930680 3.033345 2.543295 1.537637 2.592034 24 C 4.094928 3.657368 2.957325 2.521632 3.935953 25 C 3.059614 3.115832 2.601182 3.007755 4.410467 26 C 2.243516 2.312682 1.554523 2.666805 3.918072 27 H 3.140739 3.267315 2.224804 3.245482 4.559122 28 O 1.380458 2.293165 2.384517 3.762468 4.698421 29 O 3.454837 3.894576 3.670220 4.188600 5.526798 30 H 4.801580 4.318295 3.273340 2.735297 4.226218 31 H 4.779709 4.459490 3.976691 3.487556 4.771442 32 H 3.584039 2.751173 2.848943 2.188307 2.810419 33 H 4.996619 4.009884 3.480067 2.154710 2.862155 34 O 4.749120 3.755821 2.453551 1.440598 2.480981 35 H 5.350909 4.237258 3.026371 1.982925 2.395922 36 O 2.362970 3.639644 4.698120 5.939538 6.386067 37 C 3.652360 4.797556 6.003229 7.160561 7.457860 38 H 4.048719 5.050788 6.333370 7.502686 7.599719 39 H 3.991146 4.998708 6.284673 7.265672 7.531706 40 H 4.372732 5.631688 6.702128 7.930518 8.354775 41 H 3.372786 3.815368 5.315513 6.120807 5.941410 42 H 3.856998 3.362515 4.755026 5.008784 4.324227 43 H 4.311417 3.127957 3.681809 2.962652 2.190081 44 H 4.545369 3.299953 3.911416 3.507937 2.156488 11 12 13 14 15 11 H 0.000000 12 N 2.130335 0.000000 13 C 3.190348 1.460064 0.000000 14 C 3.880203 2.483276 1.536763 0.000000 15 H 4.625151 2.965004 2.164903 1.092917 0.000000 16 H 4.603198 3.371709 2.149758 1.095583 1.759156 17 H 4.058028 2.066081 1.095995 2.161385 2.328956 18 H 3.319269 2.151490 1.107459 2.179819 3.019842 19 C 2.480113 1.453954 2.425836 3.791759 4.226578 20 H 3.559655 2.092947 2.639581 4.053689 4.286771 21 H 2.517338 2.152440 2.789031 4.224093 4.853093 22 H 2.495276 2.100290 3.369914 4.576096 4.936636 23 C 2.840166 3.903486 4.297188 3.905215 4.668978 24 C 4.257487 5.043995 5.060080 4.312050 5.064552 25 C 5.043566 5.260454 5.063716 3.922877 4.425819 26 C 4.765946 4.361306 3.911002 2.560372 2.946169 27 H 5.342561 4.803327 4.039031 2.667328 3.112384 28 O 5.681987 4.980091 4.581183 3.119122 2.975111 29 O 6.170722 6.386217 6.187742 4.943687 5.290936 30 H 4.431089 5.184610 4.993526 4.345047 5.229452 31 H 4.978078 5.996275 6.119174 5.384300 6.093090 32 H 3.171665 4.171001 4.771531 4.315634 4.879437 33 H 2.670605 4.248989 4.779419 4.676410 5.523510 34 O 2.626730 3.056161 2.849502 2.878955 3.945881 35 H 2.316391 2.688192 2.550636 3.087562 4.139564 36 O 7.410897 6.641610 6.609118 5.357664 4.777573 37 C 8.456280 7.722068 7.819289 6.658516 6.014978 38 H 8.614347 7.704920 7.848195 6.810275 6.050841 39 H 8.456434 7.973914 8.232735 7.135466 6.603729 40 H 9.365514 8.596399 8.565797 7.308904 6.648411 41 H 6.841359 6.262527 6.791293 6.036023 5.495868 42 H 5.016680 4.767215 5.739828 5.493234 5.237588 43 H 2.410672 3.386997 4.571677 4.680194 5.058051 44 H 2.565819 2.536921 3.902248 4.352456 4.520951 16 17 18 19 20 16 H 0.000000 17 H 2.652092 0.000000 18 H 2.319262 1.751520 0.000000 19 C 4.550372 2.610810 2.734293 0.000000 20 H 4.761181 2.346750 3.015742 1.094885 0.000000 21 H 4.789632 3.085707 2.639755 1.108886 1.780889 22 H 5.437261 3.581444 3.762054 1.094727 1.767968 23 C 4.357166 5.360599 4.444264 4.968762 5.909483 24 C 4.438674 6.111894 5.091625 6.215724 7.078758 25 C 3.989913 5.992077 5.290928 6.613557 7.323411 26 C 2.628422 4.710033 4.275794 5.784181 6.321773 27 H 2.271125 4.763948 4.208161 6.167121 6.622084 28 O 3.327257 5.162432 5.185783 6.432078 6.833014 29 O 4.962901 7.063991 6.457887 7.762352 8.451570 30 H 4.245707 6.046969 4.795107 6.270531 7.108947 31 H 5.517636 7.176782 6.145286 7.114958 8.026552 32 H 4.932169 5.761719 5.127036 5.251728 6.173366 33 H 5.097428 5.853313 4.758970 5.052661 6.080682 34 O 2.988283 3.917318 2.484259 3.958190 4.759520 35 H 3.257993 3.541282 1.981048 3.290534 4.085036 36 O 5.844716 6.956188 7.475950 7.983126 8.267387 37 C 7.206224 8.102467 8.742054 8.986892 9.236890 38 H 7.434224 8.001455 8.841332 8.877169 9.021570 39 H 7.745631 8.608743 9.140672 9.209664 9.556026 40 H 7.733273 8.831213 9.448806 9.898750 10.125114 41 H 6.892362 7.089856 7.792373 7.322437 7.626487 42 H 6.529217 6.117358 6.688266 5.546180 5.986161 43 H 5.607076 5.344170 5.133042 4.062480 4.960488 44 H 5.401036 4.372894 4.648834 2.942284 3.614412 21 22 23 24 25 21 H 0.000000 22 H 1.780241 0.000000 23 C 5.085203 5.151222 0.000000 24 C 6.272236 6.543880 1.539894 0.000000 25 C 6.855384 7.016310 2.532766 1.520945 0.000000 26 C 6.134769 6.324950 3.018592 2.606789 1.547137 27 H 6.405470 6.849982 3.744550 3.111374 2.150347 28 O 6.977479 6.900783 4.086428 3.778006 2.449783 29 O 8.047606 8.123245 3.542625 2.405108 1.213017 30 H 6.161436 6.728345 2.162944 1.097954 2.142545 31 H 7.150864 7.342751 2.194991 1.093033 2.124197 32 H 5.547665 5.257661 1.093194 2.162017 2.777281 33 H 4.984902 5.143514 1.094977 2.170455 3.476050 34 O 3.754132 4.581950 2.360022 2.856919 3.561963 35 H 2.908790 3.980003 3.063103 3.778278 4.498969 36 O 8.786880 8.174026 6.037647 5.985041 4.729099 37 C 9.859066 9.061084 7.168739 7.186499 5.992392 38 H 9.821715 8.912456 7.669965 7.856205 6.718343 39 H 10.066758 9.177350 7.071053 7.132285 6.066218 40 H 10.745228 10.035587 7.915737 7.756883 6.455695 41 H 8.267515 7.153114 6.181917 6.733572 5.967186 42 H 6.471578 5.124835 5.141029 6.190436 5.952385 43 H 4.582677 3.657075 2.867500 4.314651 4.812070 44 H 3.769024 2.405354 4.096584 5.519740 5.791693 26 27 28 29 30 26 C 0.000000 27 H 1.094916 0.000000 28 O 1.447260 2.052956 0.000000 29 O 2.405987 2.872104 2.751412 0.000000 30 H 2.932438 3.067936 4.286612 3.033523 0.000000 31 H 3.509137 4.020260 4.503170 2.512707 1.771455 32 H 3.307422 4.234801 4.035336 3.566314 3.062903 33 H 4.048371 4.664698 5.174425 4.424694 2.498803 34 O 3.255233 3.386874 4.578353 4.761354 2.478905 35 H 4.059312 4.161042 5.296705 5.705736 3.396729 36 O 4.219023 4.912838 2.867178 4.529340 6.775408 37 C 5.605028 6.324509 4.278939 5.682816 8.047269 38 H 6.154718 6.869365 4.832621 6.551564 8.698400 39 H 5.922456 6.749462 4.732958 5.695516 8.080866 40 H 6.102148 6.698432 4.719823 5.992189 8.572110 41 H 5.562074 6.510535 4.619031 6.061731 7.666020 42 H 5.591102 6.606106 5.219233 6.437026 7.067481 43 H 4.788863 5.725427 5.246608 5.646945 5.018262 44 H 5.299465 6.131614 5.589234 6.709461 6.077791 31 32 33 34 35 31 H 0.000000 32 H 2.519952 0.000000 33 H 2.521774 1.766064 0.000000 34 O 3.825185 3.333453 2.552583 0.000000 35 H 4.705147 3.954727 3.059460 0.966670 0.000000 36 O 6.412031 5.488401 7.090759 7.083283 7.711252 37 C 7.504413 6.485422 8.176841 8.379213 8.980856 38 H 8.257468 6.978375 8.659822 8.747957 9.256105 39 H 7.315341 6.270190 8.014558 8.551321 9.173308 40 H 8.035718 7.291126 8.947845 9.070830 9.718075 41 H 7.109031 5.339089 7.034532 7.509102 7.935900 42 H 6.626178 4.293848 5.731868 6.417235 6.636059 43 H 4.755102 2.275051 3.038274 4.194818 4.341078 44 H 6.172325 3.725822 4.356789 4.630114 4.506515 36 37 38 39 40 36 O 0.000000 37 C 1.416304 0.000000 38 H 2.089022 1.097851 0.000000 39 H 2.087184 1.097498 1.788255 0.000000 40 H 2.011351 1.091189 1.783317 1.784353 0.000000 41 H 2.743622 2.550703 2.340390 2.355653 3.634213 42 H 4.610582 4.883968 4.711630 4.638990 5.972862 43 H 6.125264 6.902124 7.066478 6.670615 7.893431 44 H 6.324142 7.063211 6.973779 7.016661 8.093632 41 42 43 44 41 H 0.000000 42 H 2.445509 0.000000 43 H 4.996350 3.028662 0.000000 44 H 4.978578 2.814467 1.756132 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.190826 -1.543255 -1.561998 2 6 0 0.183272 -1.434426 -0.926706 3 6 0 1.316575 -2.170488 -1.296999 4 6 0 2.576006 -1.882106 -0.750594 5 6 0 2.772538 -0.814353 0.144054 6 6 0 1.635631 -0.081719 0.496557 7 6 0 0.387199 -0.438210 0.016604 8 6 0 -0.639483 0.499197 0.630395 9 6 0 -1.764547 0.699931 -0.402712 10 6 0 -2.247913 -0.740384 -0.760072 11 1 0 -3.150031 -0.616129 -1.382370 12 7 0 -2.577284 -1.540006 0.449771 13 6 0 -2.542478 -0.857916 1.740247 14 6 0 -1.227855 -0.089331 1.946849 15 1 0 -0.480938 -0.751121 2.392512 16 1 0 -1.409653 0.717852 2.664976 17 1 0 -2.634508 -1.629543 2.513117 18 1 0 -3.405176 -0.181759 1.898449 19 6 0 -3.770578 -2.352380 0.276338 20 1 0 -3.859463 -3.056871 1.109744 21 1 0 -4.707186 -1.760494 0.230915 22 1 0 -3.699208 -2.936426 -0.646822 23 6 0 -1.273789 1.502925 -1.618724 24 6 0 -0.691379 2.852544 -1.159811 25 6 0 0.507360 2.664480 -0.242789 26 6 0 0.321187 1.682055 0.937809 27 1 0 0.016787 2.265977 1.812576 28 8 0 1.588583 1.064404 1.264576 29 8 0 1.555879 3.253192 -0.402279 30 1 0 -1.465930 3.410401 -0.617255 31 1 0 -0.367170 3.464110 -2.005741 32 1 0 -0.512147 0.954311 -2.179078 33 1 0 -2.120797 1.674501 -2.291117 34 8 0 -2.832346 1.491039 0.153411 35 1 0 -3.613243 0.934390 0.275035 36 8 0 3.966330 -0.426330 0.677427 37 6 0 5.130678 -1.114834 0.257696 38 1 0 5.100876 -2.175098 0.540939 39 1 0 5.277647 -1.037129 -0.827137 40 1 0 5.965059 -0.631899 0.768848 41 1 0 3.426595 -2.474239 -1.066768 42 1 0 1.234484 -2.965524 -2.033103 43 1 0 -1.150766 -1.187937 -2.601925 44 1 0 -1.521416 -2.586148 -1.606123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4266102 0.2471464 0.1959524 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2148.2636080554 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.96D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000846 -0.001818 -0.006645 Ang= -0.80 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) = -1054.14908800 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0092 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 -0.000838984 -0.000538048 0.000855728 2 6 0.001621428 0.000174771 -0.000447905 3 6 -0.001309271 0.000223970 -0.000271793 4 6 -0.000379317 0.000379534 -0.000776050 5 6 -0.000253577 -0.000519091 0.001998403 6 6 -0.002771870 0.000972347 -0.000316306 7 6 -0.002290105 0.000170978 -0.000291182 8 6 0.000734975 0.000459266 0.001412293 9 6 0.000848698 0.000154875 0.000142138 10 6 -0.000226425 -0.000898076 0.000516350 11 1 0.000452050 0.000387586 -0.000744848 12 7 -0.002269400 0.002418729 -0.001545451 13 6 0.000970149 -0.001227898 -0.000339652 14 6 -0.000140991 -0.001186671 -0.000292156 15 1 0.000152725 -0.000333582 0.000707007 16 1 0.000127226 0.000552514 -0.000588135 17 1 0.000102933 -0.000679060 0.000103745 18 1 0.000210958 0.000018059 -0.000024972 19 6 0.000176527 0.000353233 0.002140844 20 1 -0.000025504 -0.000583771 -0.000046977 21 1 -0.000223004 0.000077324 -0.000225308 22 1 0.000324373 0.000260290 -0.000191220 23 6 0.000686902 0.000311643 0.000241257 24 6 -0.001143196 0.000469271 0.001089905 25 6 0.001238011 0.001585792 0.000712206 26 6 -0.001439985 0.000154911 -0.003060743 27 1 -0.000063894 -0.000510220 -0.000173134 28 8 0.003920601 -0.000355728 0.002195171 29 8 0.000189518 -0.000822868 -0.000727854 30 1 0.000012449 -0.000726496 -0.000597700 31 1 0.000054005 0.000498626 -0.000133903 32 1 0.000375671 -0.000186105 0.000474234 33 1 -0.000112559 0.000079959 -0.000520636 34 8 -0.001015560 -0.000745408 0.000502178 35 1 0.000381353 0.000296631 -0.000498401 36 8 -0.000105162 -0.000054892 -0.001472227 37 6 0.000234991 0.000071421 0.000876334 38 1 0.000224217 -0.000511133 -0.000278343 39 1 0.000267745 0.000454624 -0.000227023 40 1 -0.000302466 0.000061137 0.000172867 41 1 0.000509028 -0.000080613 0.000288494 42 1 0.000599787 -0.000240275 -0.000123474 43 1 -0.000203058 -0.000022752 0.000137815 44 1 0.000698007 -0.000364802 -0.000651575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003920601 RMS 0.000900722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519841 RMS 0.000398444 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= -2.32D-03 DEPred=-2.09D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 8.4853D-01 1.0391D+00 Trust test= 1.11D+00 RLast= 3.46D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00442 0.00589 0.00748 0.00842 Eigenvalues --- 0.00939 0.01213 0.01410 0.01491 0.01513 Eigenvalues --- 0.01786 0.01807 0.02027 0.02271 0.02381 Eigenvalues --- 0.02481 0.02632 0.02729 0.02776 0.02795 Eigenvalues --- 0.02830 0.03112 0.03502 0.03722 0.04086 Eigenvalues --- 0.04211 0.04360 0.04641 0.04702 0.04824 Eigenvalues --- 0.04960 0.05257 0.05586 0.05703 0.05761 Eigenvalues --- 0.06125 0.06327 0.06704 0.07076 0.07439 Eigenvalues --- 0.07531 0.07761 0.07835 0.08207 0.08374 Eigenvalues --- 0.08714 0.09087 0.09220 0.09296 0.09423 Eigenvalues --- 0.09901 0.10044 0.10068 0.10653 0.11276 Eigenvalues --- 0.11498 0.12667 0.14262 0.15858 0.15988 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16213 0.16334 0.17259 0.18052 Eigenvalues --- 0.19060 0.20191 0.21083 0.22556 0.23740 Eigenvalues --- 0.24301 0.24614 0.24924 0.24997 0.25040 Eigenvalues --- 0.25536 0.26419 0.26869 0.27086 0.27932 Eigenvalues --- 0.28149 0.28796 0.28946 0.29586 0.30435 Eigenvalues --- 0.31809 0.31870 0.31899 0.31959 0.31968 Eigenvalues --- 0.31973 0.31976 0.31983 0.32012 0.32032 Eigenvalues --- 0.32074 0.32076 0.32091 0.32108 0.32125 Eigenvalues --- 0.32148 0.32219 0.32734 0.33361 0.33570 Eigenvalues --- 0.34288 0.36080 0.37389 0.37497 0.43053 Eigenvalues --- 0.43498 0.45704 0.47501 0.49484 0.50262 Eigenvalues --- 0.54506 0.54998 0.55749 0.58494 0.59669 Eigenvalues --- 0.99513 RFO step: Lambda=-4.53717322D-04 EMin= 4.07087381D-03 Quartic linear search produced a step of 0.08031. Iteration 1 RMS(Cart)= 0.01799380 RMS(Int)= 0.00017034 Iteration 2 RMS(Cart)= 0.00023900 RMS(Int)= 0.00004517 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86814 -0.00052 -0.00006 -0.00162 -0.00163 2.86651 R2 2.93067 -0.00045 -0.00054 -0.00201 -0.00254 2.92814 R3 2.07810 -0.00014 -0.00073 -0.00058 -0.00131 2.07679 R4 2.06911 0.00093 -0.00064 0.00289 0.00226 2.07137 R5 2.64783 -0.00083 0.00104 -0.00103 0.00001 2.64784 R6 2.62112 0.00100 0.00110 0.00250 0.00359 2.62471 R7 2.65094 -0.00005 0.00126 0.00034 0.00162 2.65256 R8 2.05335 0.00060 -0.00085 0.00179 0.00095 2.05430 R9 2.65849 0.00028 0.00127 0.00102 0.00231 2.66079 R10 2.04762 0.00059 -0.00091 0.00171 0.00080 2.04842 R11 2.64127 0.00051 0.00097 0.00154 0.00250 2.64377 R12 2.57737 -0.00095 -0.00089 -0.00206 -0.00295 2.57442 R13 2.61577 0.00033 0.00110 0.00088 0.00196 2.61773 R14 2.60869 -0.00251 0.00017 -0.00521 -0.00503 2.60365 R15 2.87185 -0.00140 -0.00008 -0.00431 -0.00443 2.86742 R16 2.91127 0.00001 0.00030 0.00097 0.00124 2.91250 R17 2.94312 0.00124 0.00039 0.00612 0.00646 2.94958 R18 2.93762 -0.00057 -0.00027 -0.00052 -0.00078 2.93684 R19 2.94934 -0.00036 -0.00054 -0.00152 -0.00209 2.94725 R20 2.90571 0.00071 0.00008 0.00246 0.00253 2.90824 R21 2.72233 0.00059 0.00082 0.00169 0.00251 2.72484 R22 2.08428 0.00080 -0.00067 0.00256 0.00189 2.08617 R23 2.81030 -0.00088 0.00006 -0.00338 -0.00328 2.80702 R24 2.75912 -0.00076 0.00026 -0.00253 -0.00222 2.75690 R25 2.74757 -0.00145 -0.00013 -0.00416 -0.00429 2.74329 R26 2.90406 0.00041 0.00005 0.00210 0.00214 2.90620 R27 2.07113 0.00069 -0.00080 0.00209 0.00129 2.07242 R28 2.09279 -0.00015 -0.00028 -0.00055 -0.00083 2.09196 R29 2.06531 0.00075 -0.00079 0.00226 0.00146 2.06678 R30 2.07035 -0.00023 -0.00081 -0.00096 -0.00177 2.06858 R31 2.06903 0.00057 -0.00062 0.00167 0.00105 2.07009 R32 2.09549 0.00033 -0.00019 0.00104 0.00085 2.09634 R33 2.06873 0.00042 -0.00065 0.00119 0.00053 2.06927 R34 2.90998 0.00039 0.00009 0.00076 0.00084 2.91082 R35 2.06584 0.00049 -0.00077 0.00143 0.00066 2.06650 R36 2.06921 0.00052 -0.00080 0.00152 0.00072 2.06992 R37 2.87417 -0.00036 -0.00031 -0.00202 -0.00234 2.87183 R38 2.07483 0.00031 -0.00071 0.00086 0.00016 2.07499 R39 2.06553 0.00050 -0.00071 0.00144 0.00073 2.06626 R40 2.92366 0.00065 0.00099 0.00247 0.00346 2.92712 R41 2.29227 -0.00107 -0.00018 -0.00111 -0.00128 2.29098 R42 2.06909 0.00016 -0.00090 0.00033 -0.00056 2.06853 R43 2.73493 0.00252 0.00087 0.00690 0.00778 2.74270 R44 1.82674 0.00019 0.00093 0.00055 0.00148 1.82822 R45 2.67643 0.00066 0.00030 0.00160 0.00190 2.67833 R46 2.07464 0.00057 -0.00062 0.00172 0.00110 2.07574 R47 2.07397 0.00056 -0.00064 0.00167 0.00103 2.07500 R48 2.06205 0.00027 -0.00080 0.00064 -0.00016 2.06189 A1 1.94286 0.00011 0.00017 0.00027 0.00041 1.94328 A2 1.91737 -0.00014 0.00126 -0.00281 -0.00154 1.91583 A3 1.93747 0.00018 0.00096 0.00434 0.00529 1.94276 A4 1.92468 -0.00019 0.00000 -0.00283 -0.00285 1.92184 A5 1.88403 0.00008 -0.00270 0.00214 -0.00054 1.88349 A6 1.85526 -0.00004 0.00029 -0.00111 -0.00084 1.85442 A7 2.19442 0.00002 0.00114 0.00016 0.00131 2.19573 A8 2.05927 -0.00010 -0.00117 -0.00042 -0.00162 2.05765 A9 2.02430 0.00008 -0.00021 0.00019 -0.00005 2.02425 A10 2.11207 0.00017 0.00017 0.00036 0.00052 2.11259 A11 2.09704 0.00006 0.00048 0.00094 0.00142 2.09846 A12 2.07386 -0.00024 -0.00063 -0.00120 -0.00184 2.07202 A13 2.12840 0.00026 -0.00021 0.00067 0.00047 2.12886 A14 2.07005 -0.00015 0.00094 -0.00026 0.00068 2.07072 A15 2.08365 -0.00010 -0.00075 -0.00023 -0.00098 2.08267 A16 2.03151 -0.00028 0.00005 -0.00112 -0.00109 2.03042 A17 2.19803 0.00020 0.00021 0.00085 0.00107 2.19909 A18 2.05354 0.00008 -0.00025 0.00024 0.00000 2.05354 A19 2.10736 0.00002 -0.00010 0.00062 0.00047 2.10783 A20 2.21834 -0.00058 -0.00025 -0.00252 -0.00275 2.21559 A21 1.95626 0.00057 0.00044 0.00212 0.00254 1.95881 A22 2.15723 -0.00025 0.00008 -0.00111 -0.00101 2.15621 A23 2.23748 -0.00010 0.00049 0.00007 0.00050 2.23798 A24 1.88642 0.00035 -0.00066 0.00115 0.00051 1.88693 A25 1.87852 0.00004 0.00081 -0.00201 -0.00118 1.87734 A26 1.94284 -0.00018 0.00065 0.00092 0.00159 1.94443 A27 1.70291 -0.00018 0.00136 -0.00108 0.00027 1.70318 A28 1.91791 -0.00002 -0.00077 0.00234 0.00148 1.91939 A29 2.07690 -0.00026 -0.00119 -0.00345 -0.00464 2.07226 A30 1.93247 0.00055 -0.00038 0.00283 0.00248 1.93495 A31 1.83328 0.00004 -0.00007 0.00082 0.00074 1.83401 A32 1.94474 -0.00009 0.00060 -0.00086 -0.00028 1.94447 A33 1.93262 -0.00002 -0.00008 -0.00131 -0.00139 1.93124 A34 1.98199 0.00000 -0.00092 -0.00048 -0.00137 1.98062 A35 1.94509 -0.00024 0.00073 -0.00103 -0.00031 1.94478 A36 1.82872 0.00029 -0.00023 0.00271 0.00248 1.83120 A37 1.96606 0.00001 0.00061 -0.00141 -0.00082 1.96524 A38 1.90083 -0.00020 0.00058 -0.00275 -0.00214 1.89870 A39 1.86845 -0.00018 0.00157 -0.00646 -0.00489 1.86355 A40 1.85306 0.00018 -0.00023 0.00436 0.00410 1.85717 A41 1.95900 0.00001 -0.00156 0.00139 -0.00018 1.95882 A42 1.91604 0.00017 -0.00097 0.00509 0.00410 1.92014 A43 2.05169 0.00103 0.00119 0.01521 0.01622 2.06791 A44 1.96617 -0.00013 0.00099 0.00572 0.00636 1.97253 A45 1.96710 -0.00051 0.00142 0.00350 0.00456 1.97166 A46 1.95289 -0.00043 0.00054 0.00010 0.00050 1.95339 A47 1.86749 0.00047 -0.00222 0.00251 0.00029 1.86778 A48 1.97460 -0.00030 0.00138 -0.00379 -0.00232 1.97228 A49 1.90619 0.00009 0.00034 0.00220 0.00260 1.90879 A50 1.91966 0.00026 -0.00079 -0.00134 -0.00212 1.91754 A51 1.83766 -0.00004 0.00070 0.00070 0.00139 1.83905 A52 1.98071 0.00000 -0.00053 0.00482 0.00407 1.98477 A53 1.89159 -0.00023 -0.00106 0.00051 -0.00047 1.89111 A54 1.91594 -0.00001 -0.00046 -0.00616 -0.00660 1.90934 A55 1.91411 0.00022 -0.00048 0.00304 0.00255 1.91666 A56 1.89088 -0.00011 0.00156 -0.00443 -0.00275 1.88814 A57 1.86737 0.00015 0.00109 0.00212 0.00318 1.87055 A58 1.91277 0.00026 -0.00034 0.00202 0.00169 1.91445 A59 1.98217 -0.00008 0.00094 -0.00062 0.00032 1.98249 A60 1.92322 -0.00011 -0.00022 -0.00092 -0.00114 1.92208 A61 1.88184 -0.00008 -0.00036 -0.00039 -0.00074 1.88110 A62 1.87958 0.00004 0.00054 0.00099 0.00153 1.88111 A63 1.88104 -0.00002 -0.00058 -0.00103 -0.00161 1.87943 A64 1.92062 0.00016 -0.00044 -0.00379 -0.00430 1.91632 A65 1.94513 -0.00009 -0.00027 -0.00068 -0.00094 1.94419 A66 1.89713 -0.00018 -0.00080 -0.00058 -0.00136 1.89576 A67 1.90613 0.00003 0.00129 0.00059 0.00189 1.90802 A68 1.91584 -0.00009 -0.00088 0.00123 0.00035 1.91618 A69 1.87843 0.00017 0.00113 0.00342 0.00454 1.88297 A70 1.94916 -0.00041 -0.00047 -0.00874 -0.00932 1.93984 A71 1.90261 -0.00046 -0.00137 -0.00556 -0.00692 1.89569 A72 1.95187 0.00009 0.00151 0.00254 0.00410 1.95597 A73 1.89746 0.00050 0.00020 0.00390 0.00404 1.90150 A74 1.87762 0.00016 -0.00064 0.00395 0.00336 1.88097 A75 1.88326 0.00017 0.00082 0.00454 0.00535 1.88860 A76 2.03059 -0.00009 -0.00072 -0.00348 -0.00430 2.02629 A77 2.14360 0.00027 0.00095 0.00284 0.00383 2.14743 A78 2.10892 -0.00018 -0.00020 0.00062 0.00046 2.10938 A79 1.98957 0.00041 0.00057 0.00051 0.00103 1.99060 A80 1.97358 -0.00023 0.00030 -0.00215 -0.00188 1.97171 A81 1.83495 -0.00010 0.00003 0.00092 0.00093 1.83588 A82 1.88017 0.00019 0.00194 0.00502 0.00694 1.88711 A83 1.91549 -0.00049 -0.00125 -0.00557 -0.00677 1.90872 A84 1.86573 0.00017 -0.00188 0.00086 -0.00099 1.86473 A85 1.83233 -0.00062 0.00049 -0.00241 -0.00195 1.83038 A86 1.90828 -0.00038 -0.00080 -0.00217 -0.00297 1.90532 A87 2.05486 0.00066 -0.00012 0.00267 0.00255 2.05741 A88 1.95057 -0.00027 0.00001 -0.00161 -0.00160 1.94896 A89 1.94831 -0.00005 0.00004 -0.00022 -0.00018 1.94813 A90 1.84902 -0.00025 -0.00006 -0.00181 -0.00187 1.84715 A91 1.90396 0.00011 -0.00157 0.00035 -0.00122 1.90273 A92 1.90427 0.00029 0.00085 0.00212 0.00297 1.90724 A93 1.90636 0.00017 0.00084 0.00126 0.00211 1.90846 D1 2.99061 0.00018 -0.00045 -0.00198 -0.00241 2.98820 D2 -0.26514 0.00021 -0.00355 -0.00274 -0.00627 -0.27141 D3 -1.15555 -0.00009 0.00052 -0.00733 -0.00681 -1.16236 D4 1.87188 -0.00005 -0.00258 -0.00809 -0.01066 1.86123 D5 0.89137 -0.00012 0.00219 -0.00781 -0.00560 0.88576 D6 -2.36438 -0.00008 -0.00091 -0.00857 -0.00946 -2.37384 D7 0.82658 -0.00024 0.00264 0.00078 0.00343 0.83001 D8 2.87757 -0.00013 0.00309 0.00356 0.00664 2.88421 D9 -1.33499 -0.00014 0.00311 0.00451 0.00763 -1.32736 D10 -1.30623 0.00000 0.00092 0.00613 0.00708 -1.29915 D11 0.74476 0.00010 0.00138 0.00891 0.01029 0.75505 D12 2.81539 0.00010 0.00140 0.00987 0.01128 2.82667 D13 2.95707 0.00010 0.00214 0.00777 0.00992 2.96699 D14 -1.27512 0.00021 0.00259 0.01054 0.01312 -1.26200 D15 0.79550 0.00020 0.00261 0.01150 0.01412 0.80962 D16 3.00992 0.00004 -0.00245 0.00036 -0.00211 3.00781 D17 -0.10917 -0.00009 -0.00321 -0.00479 -0.00802 -0.11719 D18 -0.01953 0.00002 0.00064 0.00114 0.00177 -0.01777 D19 -3.13862 -0.00012 -0.00012 -0.00401 -0.00414 3.14042 D20 -2.93888 -0.00001 0.00449 0.00291 0.00737 -2.93151 D21 0.12525 0.00004 0.00254 0.00490 0.00741 0.13266 D22 0.09966 0.00002 0.00176 0.00223 0.00400 0.10366 D23 -3.11940 0.00007 -0.00020 0.00422 0.00404 -3.11535 D24 -0.04749 0.00003 -0.00148 -0.00005 -0.00153 -0.04902 D25 -3.13855 -0.00011 -0.00107 -0.00429 -0.00535 3.13929 D26 3.07189 0.00016 -0.00072 0.00506 0.00433 3.07622 D27 -0.01917 0.00002 -0.00030 0.00082 0.00051 -0.01866 D28 0.03684 -0.00013 -0.00002 -0.00429 -0.00430 0.03254 D29 -3.08911 -0.00009 -0.00017 -0.00190 -0.00206 -3.09117 D30 3.12752 0.00002 -0.00039 -0.00002 -0.00041 3.12710 D31 0.00156 0.00005 -0.00054 0.00238 0.00183 0.00339 D32 0.04007 0.00018 0.00232 0.00762 0.00994 0.05002 D33 -3.04391 -0.00004 0.00058 0.00256 0.00315 -3.04076 D34 -3.11582 0.00015 0.00246 0.00544 0.00790 -3.10791 D35 0.08338 -0.00007 0.00072 0.00038 0.00111 0.08450 D36 0.05073 -0.00006 -0.00098 -0.00356 -0.00454 0.04619 D37 -3.07504 -0.00003 -0.00114 -0.00112 -0.00226 -3.07731 D38 -0.11321 -0.00011 -0.00335 -0.00689 -0.01025 -0.12347 D39 3.09240 -0.00014 -0.00176 -0.00851 -0.01030 3.08210 D40 2.97880 0.00004 -0.00187 -0.00267 -0.00455 2.97426 D41 -0.09877 0.00001 -0.00028 -0.00429 -0.00459 -0.10336 D42 2.78923 0.00034 0.00334 0.00950 0.01283 2.80205 D43 -0.29894 0.00015 0.00174 0.00483 0.00657 -0.29237 D44 -0.50034 -0.00021 0.00035 -0.00415 -0.00379 -0.50413 D45 1.60237 -0.00032 0.00030 -0.00200 -0.00176 1.60061 D46 -2.65995 0.00014 0.00076 0.00095 0.00169 -2.65826 D47 2.57340 -0.00018 -0.00135 -0.00248 -0.00381 2.56958 D48 -1.60708 -0.00029 -0.00140 -0.00033 -0.00179 -1.60887 D49 0.41379 0.00017 -0.00095 0.00262 0.00167 0.41545 D50 0.95572 0.00024 -0.00220 0.00286 0.00068 0.95640 D51 -1.19749 0.00026 -0.00138 0.00342 0.00204 -1.19545 D52 3.05762 -0.00003 -0.00141 0.00142 0.00001 3.05763 D53 -1.16264 0.00045 -0.00304 0.00159 -0.00141 -1.16405 D54 2.96733 0.00047 -0.00222 0.00215 -0.00005 2.96728 D55 0.93926 0.00018 -0.00225 0.00015 -0.00208 0.93718 D56 2.86726 -0.00009 -0.00054 -0.00175 -0.00227 2.86499 D57 0.71405 -0.00007 0.00029 -0.00119 -0.00091 0.71314 D58 -1.31403 -0.00036 0.00025 -0.00319 -0.00294 -1.31697 D59 -1.65311 -0.00002 0.00157 0.01938 0.02102 -1.63209 D60 0.47760 0.00009 -0.00020 0.02683 0.02666 0.50427 D61 2.51149 0.00014 0.00026 0.02626 0.02657 2.53807 D62 0.42625 -0.00010 0.00250 0.01898 0.02152 0.44777 D63 2.55696 0.00001 0.00073 0.02643 0.02717 2.58413 D64 -1.69233 0.00006 0.00118 0.02586 0.02708 -1.66526 D65 2.75583 0.00000 -0.00019 0.01870 0.01856 2.77439 D66 -1.39664 0.00011 -0.00196 0.02615 0.02421 -1.37243 D67 0.63725 0.00015 -0.00151 0.02558 0.02412 0.66137 D68 1.51404 -0.00029 0.00075 -0.00560 -0.00484 1.50919 D69 -2.61371 0.00012 0.00403 -0.00013 0.00390 -2.60981 D70 -0.58446 0.00015 0.00194 0.00037 0.00231 -0.58215 D71 -0.49351 -0.00011 -0.00069 -0.00103 -0.00172 -0.49524 D72 1.66192 0.00029 0.00260 0.00444 0.00702 1.66894 D73 -2.59202 0.00033 0.00051 0.00493 0.00543 -2.58659 D74 -2.74012 -0.00039 0.00201 -0.00415 -0.00210 -2.74222 D75 -0.58469 0.00001 0.00530 0.00132 0.00665 -0.57804 D76 1.44456 0.00004 0.00321 0.00182 0.00506 1.44961 D77 -1.20550 0.00007 0.00069 -0.00148 -0.00078 -1.20628 D78 2.99866 0.00019 -0.00021 -0.00011 -0.00032 2.99834 D79 0.90508 -0.00014 0.00206 -0.00991 -0.00787 0.89720 D80 0.92366 -0.00001 0.00084 -0.00227 -0.00143 0.92224 D81 -1.15535 0.00011 -0.00006 -0.00091 -0.00098 -1.15633 D82 3.03424 -0.00022 0.00221 -0.01070 -0.00853 3.02572 D83 2.98405 0.00020 0.00044 0.00015 0.00061 2.98465 D84 0.90503 0.00031 -0.00046 0.00152 0.00106 0.90609 D85 -1.18856 -0.00002 0.00180 -0.00828 -0.00649 -1.19505 D86 -0.98010 -0.00020 -0.00075 -0.00890 -0.00963 -0.98973 D87 1.13719 -0.00011 0.00040 -0.01118 -0.01079 1.12640 D88 -3.07862 -0.00008 0.00112 -0.00775 -0.00663 -3.08525 D89 -3.04608 -0.00019 -0.00046 -0.00901 -0.00945 -3.05553 D90 -0.92880 -0.00010 0.00069 -0.01130 -0.01061 -0.93940 D91 1.13858 -0.00007 0.00141 -0.00787 -0.00645 1.13213 D92 1.11060 -0.00010 -0.00067 -0.00929 -0.00995 1.10065 D93 -3.05530 -0.00001 0.00048 -0.01158 -0.01110 -3.06640 D94 -0.98792 0.00003 0.00120 -0.00815 -0.00695 -0.99487 D95 -1.93376 -0.00031 -0.00183 -0.02504 -0.02687 -1.96064 D96 0.10017 -0.00042 -0.00151 -0.02549 -0.02702 0.07315 D97 2.25064 -0.00037 -0.00236 -0.02493 -0.02728 2.22337 D98 2.27224 0.00008 -0.00080 -0.00593 -0.00684 2.26540 D99 -1.67928 0.00024 0.00359 0.02224 0.02586 -1.65342 D100 0.10634 0.00018 -0.00168 -0.00053 -0.00228 0.10406 D101 2.43800 0.00034 0.00271 0.02764 0.03042 2.46842 D102 -1.95022 -0.00017 0.00027 -0.01015 -0.00998 -1.96020 D103 0.38145 -0.00001 0.00466 0.01802 0.02272 0.40417 D104 -0.88420 0.00025 0.00174 0.02300 0.02481 -0.85939 D105 -2.97143 0.00010 0.00242 0.01864 0.02116 -2.95027 D106 1.29592 0.00002 0.00218 0.01829 0.02055 1.31646 D107 3.06773 -0.00008 -0.00245 -0.00617 -0.00866 3.05907 D108 0.98050 -0.00023 -0.00177 -0.01052 -0.01231 0.96819 D109 -1.03534 -0.00031 -0.00201 -0.01087 -0.01293 -1.04827 D110 2.95323 -0.00044 -0.00283 -0.02002 -0.02286 2.93038 D111 -1.22429 -0.00041 -0.00290 -0.01949 -0.02238 -1.24667 D112 0.88791 -0.00058 -0.00315 -0.02192 -0.02507 0.86284 D113 -0.95823 0.00043 0.00123 0.01225 0.01349 -0.94475 D114 1.14743 0.00046 0.00117 0.01279 0.01396 1.16139 D115 -3.02356 0.00029 0.00091 0.01036 0.01127 -3.01228 D116 0.58363 -0.00058 -0.00274 -0.03410 -0.03676 0.54687 D117 -1.53452 -0.00045 -0.00064 -0.04025 -0.04082 -1.57535 D118 2.71618 -0.00068 -0.00255 -0.04196 -0.04447 2.67171 D119 2.64796 -0.00021 -0.00495 -0.02950 -0.03442 2.61354 D120 0.52981 -0.00008 -0.00284 -0.03566 -0.03848 0.49133 D121 -1.50267 -0.00031 -0.00475 -0.03736 -0.04213 -1.54480 D122 -1.62662 -0.00006 -0.00435 -0.02816 -0.03246 -1.65908 D123 2.53841 0.00007 -0.00224 -0.03432 -0.03652 2.50189 D124 0.50593 -0.00016 -0.00416 -0.03602 -0.04017 0.46576 D125 1.07352 0.00018 0.00110 0.01771 0.01880 1.09232 D126 -1.02342 0.00012 0.00207 0.02202 0.02406 -0.99936 D127 -3.10437 0.00016 0.00101 0.01843 0.01942 -3.08496 D128 -1.06692 0.00017 0.00087 0.02062 0.02151 -1.04541 D129 3.11933 0.00012 0.00185 0.02494 0.02677 -3.13708 D130 1.03837 0.00015 0.00078 0.02135 0.02213 1.06050 D131 -3.12249 0.00001 -0.00074 0.01541 0.01468 -3.10781 D132 1.06375 -0.00005 0.00024 0.01973 0.01994 1.08370 D133 -1.01720 -0.00002 -0.00083 0.01614 0.01530 -1.00190 D134 -0.86752 -0.00010 -0.00160 -0.01980 -0.02137 -0.88889 D135 2.28730 0.00006 -0.00317 -0.01787 -0.02103 2.26627 D136 1.23244 -0.00061 -0.00347 -0.02962 -0.03311 1.19933 D137 -1.89592 -0.00044 -0.00505 -0.02769 -0.03277 -1.92870 D138 -3.01564 -0.00005 -0.00275 -0.02010 -0.02282 -3.03846 D139 0.13919 0.00011 -0.00432 -0.01817 -0.02249 0.11670 D140 0.56228 0.00034 0.00165 0.01305 0.01473 0.57701 D141 -1.64294 0.00020 -0.00060 0.01156 0.01094 -1.63200 D142 2.61496 0.00015 0.00119 0.01071 0.01190 2.62686 D143 -2.59226 0.00019 0.00322 0.01119 0.01443 -2.57783 D144 1.48570 0.00004 0.00097 0.00970 0.01064 1.49634 D145 -0.53958 -0.00001 0.00276 0.00884 0.01160 -0.52798 D146 0.56371 -0.00012 -0.00252 -0.00302 -0.00554 0.55817 D147 -1.58310 -0.00028 -0.00252 -0.00109 -0.00358 -1.58669 D148 2.66569 -0.00035 -0.00310 -0.00461 -0.00772 2.65797 D149 -1.10373 0.00013 0.00089 0.00618 0.00707 -1.09666 D150 1.03403 0.00004 -0.00111 0.00531 0.00420 1.03823 D151 3.10739 0.00007 -0.00011 0.00561 0.00550 3.11289 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.087289 0.001800 NO RMS Displacement 0.017980 0.001200 NO Predicted change in Energy=-2.516618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003379 0.063644 -0.047729 2 6 0 0.061734 -0.006983 1.466393 3 6 0 1.228535 -0.019209 2.242104 4 6 0 1.168461 0.073748 3.641407 5 6 0 -0.050552 0.241154 4.325901 6 6 0 -1.206073 0.269623 3.537722 7 6 0 -1.134152 0.079269 2.167507 8 6 0 -2.547762 0.081876 1.616029 9 6 0 -2.493849 0.690339 0.201017 10 6 0 -1.438605 -0.162887 -0.567660 11 1 0 -1.489857 0.155028 -1.623606 12 7 0 -1.708625 -1.619693 -0.461612 13 6 0 -2.937259 -2.053595 0.194550 14 6 0 -3.137543 -1.361903 1.553437 15 1 0 -2.674003 -1.957856 2.344722 16 1 0 -4.211288 -1.325404 1.763172 17 1 0 -2.854774 -3.136572 0.346401 18 1 0 -3.836814 -1.913288 -0.435214 19 6 0 -1.440767 -2.337862 -1.694443 20 1 0 -1.446925 -3.416282 -1.502174 21 1 0 -2.178605 -2.132657 -2.497009 22 1 0 -0.449992 -2.072189 -2.077626 23 6 0 -2.153546 2.190509 0.247176 24 6 0 -3.179052 2.931290 1.125935 25 6 0 -3.129427 2.436400 2.561946 26 6 0 -3.211593 0.901973 2.757094 27 1 0 -4.260567 0.635185 2.920395 28 8 0 -2.490967 0.530766 3.961004 29 8 0 -3.045307 3.180844 3.515092 30 1 0 -4.183448 2.750146 0.720893 31 1 0 -3.005371 4.010752 1.138753 32 1 0 -1.148433 2.359534 0.643428 33 1 0 -2.184062 2.587598 -0.773213 34 8 0 -3.787924 0.622490 -0.431372 35 1 0 -3.747103 0.002075 -1.172576 36 8 0 -0.198758 0.395746 5.671288 37 6 0 0.973883 0.447566 6.465642 38 1 0 1.542560 -0.490609 6.410968 39 1 0 1.626627 1.279428 6.169624 40 1 0 0.632711 0.602785 7.490347 41 1 0 2.095215 0.058365 4.203456 42 1 0 2.202746 -0.085971 1.764387 43 1 0 0.379480 1.038197 -0.389155 44 1 0 0.650158 -0.692779 -0.507052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516891 0.000000 3 C 2.598309 1.401178 0.000000 4 C 3.868752 2.441730 1.403673 0.000000 5 C 4.377563 2.872450 2.458875 1.408031 0.000000 6 C 3.789546 2.444228 2.772970 2.384854 1.399023 7 C 2.490279 1.388937 2.365914 2.733942 2.420550 8 C 3.045774 2.615293 3.829178 4.232320 3.688473 9 C 2.586652 2.935718 4.304142 5.062507 4.815198 10 C 1.549504 2.532330 3.876732 4.956716 5.102635 11 H 2.172900 3.461471 4.729030 5.898612 6.121736 12 N 2.436366 3.074444 4.300992 5.289624 5.397429 13 C 3.631632 3.847099 5.068042 5.767439 5.537781 14 C 3.802802 3.475451 4.619494 4.996237 4.448130 15 H 4.120517 3.472986 4.358748 4.535784 3.955150 16 H 4.792936 4.481633 5.614908 5.867460 5.131609 17 H 4.308800 4.422073 5.475861 6.111435 5.925294 18 H 4.336529 4.738015 6.034346 6.754252 6.453342 19 C 3.250301 4.204925 5.291288 6.410556 6.695414 20 H 4.040876 4.765686 5.719948 6.743662 7.020909 21 H 3.947628 5.024557 6.207613 7.331522 7.530982 22 H 2.981244 4.133644 5.068752 6.319159 6.820284 23 C 3.043492 3.350063 4.505670 5.199731 4.985836 24 C 4.441705 4.387716 5.420157 5.778755 5.221506 25 C 4.717504 4.165798 5.012400 5.021873 4.172543 26 C 4.348088 3.634113 4.563828 4.544539 3.590267 27 H 5.226629 4.605300 5.569430 5.505399 4.455887 28 O 4.744460 3.609507 4.134221 3.701679 2.484482 29 O 5.630729 4.900318 5.488767 5.236969 4.274078 30 H 5.033645 5.116552 6.266815 6.658486 6.030916 31 H 5.102937 5.065242 5.948439 6.259725 5.753150 32 H 2.659976 2.782477 3.723461 4.425008 4.387879 33 H 3.417831 4.097717 5.247228 6.086684 6.004884 34 O 3.851424 4.337928 5.720499 6.438509 6.061766 35 H 3.916016 4.633733 6.034688 6.880576 6.629849 36 O 5.732216 4.232161 3.737466 2.468479 1.362324 37 C 6.596459 5.102070 4.256877 2.855504 2.381295 38 H 6.662661 5.184165 4.207168 2.851126 2.724150 39 H 6.539767 5.120950 4.155761 2.838215 2.700048 40 H 7.583490 6.081600 5.318453 3.921894 3.257506 41 H 4.737972 3.410400 2.145706 1.083978 2.157017 42 H 2.853658 2.163093 1.087087 2.149060 3.427203 43 H 1.098990 2.153235 2.960157 4.218778 4.801246 44 H 1.096119 2.170494 2.888957 4.250401 4.971988 6 7 8 9 10 6 C 0.000000 7 C 1.385243 0.000000 8 C 2.351230 1.517375 0.000000 9 C 3.601246 2.467644 1.541231 0.000000 10 C 4.134646 2.762693 2.461430 1.559615 0.000000 11 H 5.170394 3.808517 3.408776 2.150305 1.103956 12 N 4.451600 3.182571 2.813553 2.528221 1.485409 13 C 4.423929 3.419483 2.594716 2.779538 2.530160 14 C 3.214007 2.543154 1.560851 2.540684 2.970367 15 H 2.922282 2.559771 2.169663 3.411871 3.637320 16 H 3.837246 3.406664 2.183897 3.074597 3.804208 17 H 4.950243 4.076592 3.473416 3.846642 3.418164 18 H 5.241195 4.248391 3.138461 2.997869 2.972012 19 C 5.850608 4.566311 4.247328 3.724480 2.449523 20 H 6.248557 5.077722 4.813746 4.567412 3.384962 21 H 6.567705 5.266993 4.685885 3.917657 2.854818 22 H 6.130896 4.808119 4.762744 4.123243 2.627316 23 C 3.926220 3.030539 2.544700 1.538975 2.591055 24 C 4.098028 3.660671 2.959372 2.519293 3.933364 25 C 3.057181 3.113322 2.603243 3.004442 4.405634 26 C 2.243069 2.310891 1.554110 2.663357 3.915533 27 H 3.137621 3.263488 2.222886 3.243354 4.557073 28 O 1.377794 2.293780 2.388228 3.763372 4.700789 29 O 3.443618 3.884362 3.668459 4.182082 5.516420 30 H 4.790854 4.304008 3.255211 2.714372 4.204794 31 H 4.794640 4.473964 3.984126 3.488000 4.773453 32 H 3.570433 2.742741 2.844609 2.189082 2.813101 33 H 4.991356 4.005229 3.481293 2.155153 2.857118 34 O 4.748071 3.753900 2.454000 1.441926 2.480865 35 H 5.358668 4.241418 3.036627 1.982703 2.392132 36 O 2.362772 3.640274 4.696962 5.939536 6.385433 37 C 3.654667 4.801398 6.004537 7.164470 7.460569 38 H 4.048269 5.049407 6.328501 7.500049 7.595789 39 H 3.996349 5.007916 6.292446 7.276649 7.541016 40 H 4.372112 5.632806 6.700326 7.932047 8.355123 41 H 3.374364 3.817635 5.315314 6.121962 5.941413 42 H 3.858913 3.365219 4.755787 5.010468 4.324789 43 H 4.304074 3.122042 3.674787 2.953867 2.186298 44 H 4.553241 3.306522 3.915898 3.507016 2.155781 11 12 13 14 15 11 H 0.000000 12 N 2.132539 0.000000 13 C 3.206038 1.458891 0.000000 14 C 3.887101 2.483684 1.537897 0.000000 15 H 4.649098 2.986942 2.168343 1.093692 0.000000 16 H 4.590004 3.361487 2.148020 1.094646 1.761091 17 H 4.071678 2.065785 1.096677 2.164797 2.327087 18 H 3.346403 2.148507 1.107017 2.178931 3.013662 19 C 2.494379 1.451684 2.426642 3.792133 4.240298 20 H 3.573632 2.092604 2.637591 4.051595 4.293173 21 H 2.543759 2.151013 2.797552 4.233171 4.870147 22 H 2.499590 2.097716 3.368921 4.572970 4.951410 23 C 2.843148 3.901021 4.316178 3.910779 4.677553 24 C 4.256875 5.039237 5.076911 4.314625 5.064017 25 C 5.041002 5.254757 5.079523 3.929919 4.423131 26 C 4.765798 4.356349 3.921387 2.565036 2.938993 27 H 5.343719 4.799464 4.051039 2.667980 3.093938 28 O 5.686059 4.979564 4.589583 3.129957 2.973064 29 O 6.162890 6.375425 6.199761 4.949055 5.283358 30 H 4.414379 5.159317 4.990586 4.323886 5.203896 31 H 4.979359 5.995383 6.137790 5.390255 6.098233 32 H 3.180544 4.167634 4.783001 4.316684 4.884836 33 H 2.668798 4.245519 4.800474 4.681985 5.533780 34 O 2.630790 3.058069 2.876950 2.881020 3.950405 35 H 2.306942 2.700184 2.598203 3.108560 4.167044 36 O 7.412176 6.629792 6.594947 5.355603 4.767842 37 C 8.461178 7.710788 7.802528 6.656408 6.006256 38 H 8.612014 7.686182 7.820203 6.801333 6.038757 39 H 8.468246 7.968820 8.224331 7.140247 6.603431 40 H 9.368561 8.582244 8.545742 7.302172 6.630890 41 H 6.842276 6.248835 6.771817 6.035024 5.501407 42 H 5.017160 4.754597 5.723250 5.494651 5.255799 43 H 2.407961 3.380801 4.571723 4.680128 5.076828 44 H 2.558346 2.534776 3.900465 4.363487 4.558846 16 17 18 19 20 16 H 0.000000 17 H 2.669775 0.000000 18 H 2.306240 1.752640 0.000000 19 C 4.544883 2.608141 2.739883 0.000000 20 H 4.761929 2.340408 3.018106 1.095443 0.000000 21 H 4.788800 3.090313 2.654953 1.109336 1.781220 22 H 5.427409 3.576562 3.767403 1.095010 1.769634 23 C 4.346745 5.373951 4.487783 4.978361 5.915711 24 C 4.426175 6.126319 5.132230 6.224157 7.085118 25 C 3.994951 6.003506 5.329461 6.615285 7.321323 26 C 2.635997 4.716843 4.302026 5.783471 6.316862 27 H 2.277170 4.777850 4.234902 6.171467 6.624960 28 O 3.351915 5.162081 5.206864 6.427754 6.820229 29 O 4.973430 7.070124 6.494736 7.756927 8.440963 30 H 4.206807 6.046409 4.817090 6.264501 7.103198 31 H 5.506241 7.192686 6.185703 7.126000 8.035178 32 H 4.920739 5.762552 5.162157 5.255152 6.168691 33 H 5.084730 5.871074 4.806642 5.065699 6.092728 34 O 2.964717 3.950474 2.536252 3.983488 4.789423 35 H 3.255193 3.599256 2.054353 3.326685 4.133354 36 O 5.859703 6.919979 7.473718 7.954193 8.218761 37 C 7.220987 8.059142 8.737177 8.954113 9.180181 38 H 7.443498 7.944598 8.822239 8.832343 8.950665 39 H 7.764227 8.572861 9.146940 9.183531 9.505415 40 H 7.744855 8.785289 9.440434 9.864435 10.066937 41 H 6.902303 7.041796 7.784192 7.282190 7.561359 42 H 6.532690 6.074155 6.682336 5.505425 5.922963 43 H 5.594129 5.331993 5.146895 4.051525 4.941351 44 H 5.402573 4.357185 4.650561 2.913445 3.578476 21 22 23 24 25 21 H 0.000000 22 H 1.779787 0.000000 23 C 5.120639 5.145619 0.000000 24 C 6.306361 6.537995 1.540337 0.000000 25 C 6.882832 7.002313 2.524078 1.519706 0.000000 26 C 6.154807 6.312416 3.013217 2.603818 1.548967 27 H 6.429913 6.843287 3.742281 3.108353 2.156927 28 O 6.992662 6.885202 4.081803 3.778040 2.448761 29 O 8.070306 8.099909 3.529204 2.405875 1.212337 30 H 6.181913 6.710091 2.158264 1.098037 2.144498 31 H 7.186361 7.340111 2.198591 1.093419 2.125901 32 H 5.577040 5.247106 1.093543 2.164054 2.758797 33 H 5.025168 5.140244 1.095356 2.171380 3.469851 34 O 3.801000 4.594915 2.364382 2.850700 3.561438 35 H 2.961653 3.999078 3.056855 3.766449 4.500457 36 O 8.776884 8.136307 6.038489 5.997613 4.735092 37 C 9.845042 9.020201 7.175513 7.206124 6.002621 38 H 9.792623 8.861597 7.670849 7.869854 6.723825 39 H 10.061444 9.141271 7.084855 7.159749 6.080623 40 H 10.730025 9.993690 7.921340 7.775424 6.465676 41 H 8.243928 7.104177 6.184671 6.748535 5.970468 42 H 6.445515 5.073771 5.144081 6.202841 5.952355 43 H 4.587065 3.635033 2.854638 4.306094 4.793371 44 H 3.746342 2.362162 4.091816 5.519363 5.787554 26 27 28 29 30 26 C 0.000000 27 H 1.094619 0.000000 28 O 1.451376 2.055542 0.000000 29 O 2.407377 2.882863 2.743910 0.000000 30 H 2.916566 3.052346 4.276500 3.047690 0.000000 31 H 3.510849 4.017986 4.509990 2.517406 1.775274 32 H 3.293736 4.224137 4.019091 3.538239 3.061028 33 H 4.044777 4.665461 5.170837 4.413983 2.501263 34 O 3.252166 3.384951 4.580772 4.761432 2.451749 35 H 4.066804 4.173354 5.311405 5.707129 3.365637 36 O 4.222080 4.911521 2.863132 4.528663 6.776973 37 C 5.610528 6.324828 4.276135 5.685987 8.056183 38 H 6.155652 6.864970 4.828549 6.550893 8.698657 39 H 5.932639 6.755116 4.732133 5.699903 8.099917 40 H 6.105069 6.695497 4.713684 5.998071 8.580912 41 H 5.564697 6.509603 4.616819 6.053816 7.667825 42 H 5.592546 6.605364 5.218854 6.424882 7.065119 43 H 4.776321 5.713631 5.236491 5.618118 4.998328 44 H 5.301981 6.134012 5.597075 6.696197 6.060142 31 32 33 34 35 31 H 0.000000 32 H 2.533789 0.000000 33 H 2.521017 1.769580 0.000000 34 O 3.815495 3.337578 2.559468 0.000000 35 H 4.686352 3.950768 3.047542 0.967452 0.000000 36 O 6.441212 5.480668 7.090644 7.083500 7.719080 37 C 7.543641 6.485216 8.182505 8.382972 8.990470 38 H 8.291091 6.973470 8.658842 8.744751 9.259234 39 H 7.363777 6.277454 8.027182 8.562832 9.187846 40 H 8.074195 7.289646 8.953219 9.071716 9.725731 41 H 7.143510 5.337642 7.033951 7.510739 7.939620 42 H 6.655752 4.297376 5.729876 6.419611 6.635827 43 H 4.756869 2.268629 3.019916 4.188300 4.326197 44 H 6.180191 3.724936 4.343330 4.629496 4.501294 36 37 38 39 40 36 O 0.000000 37 C 1.417312 0.000000 38 H 2.089245 1.098433 0.000000 39 H 2.088364 1.098042 1.788392 0.000000 40 H 2.010767 1.091106 1.785608 1.786064 0.000000 41 H 2.744207 2.554672 2.340921 2.361438 3.638539 42 H 4.611198 4.888411 4.710658 4.647832 5.977125 43 H 6.121770 6.905824 7.066236 6.680655 7.895586 44 H 6.330673 7.072739 6.978270 7.030014 8.101678 41 42 43 44 41 H 0.000000 42 H 2.445701 0.000000 43 H 4.999589 3.037400 0.000000 44 H 4.984104 2.817478 1.755974 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.195465 -1.527024 -1.569998 2 6 0 0.178032 -1.425724 -0.934230 3 6 0 1.310751 -2.160765 -1.308347 4 6 0 2.571520 -1.876446 -0.760696 5 6 0 2.770827 -0.811626 0.138742 6 6 0 1.634543 -0.074833 0.489821 7 6 0 0.383561 -0.431627 0.013754 8 6 0 -0.640819 0.499565 0.635007 9 6 0 -1.767632 0.705764 -0.396093 10 6 0 -2.251089 -0.731250 -0.761689 11 1 0 -3.155280 -0.607463 -1.382846 12 7 0 -2.568478 -1.540824 0.442593 13 6 0 -2.527300 -0.891271 1.748253 14 6 0 -1.226884 -0.096273 1.953249 15 1 0 -0.467521 -0.738492 2.408315 16 1 0 -1.430080 0.714652 2.659905 17 1 0 -2.591726 -1.684045 2.503276 18 1 0 -3.401146 -0.237515 1.933945 19 6 0 -3.735578 -2.386053 0.266942 20 1 0 -3.795592 -3.107882 1.088743 21 1 0 -4.691206 -1.823317 0.239911 22 1 0 -3.655094 -2.949994 -0.668225 23 6 0 -1.277331 1.515107 -1.609771 24 6 0 -0.707524 2.866782 -1.139737 25 6 0 0.501210 2.669099 -0.240076 26 6 0 0.317654 1.684003 0.941106 27 1 0 0.016729 2.260467 1.821631 28 8 0 1.593577 1.068719 1.257238 29 8 0 1.552698 3.248410 -0.408990 30 1 0 -1.486536 3.399383 -0.578344 31 1 0 -0.399680 3.496889 -1.978643 32 1 0 -0.508587 0.972452 -2.166902 33 1 0 -2.124710 1.683841 -2.283034 34 8 0 -2.835596 1.493185 0.168327 35 1 0 -3.622564 0.938711 0.264265 36 8 0 3.963280 -0.428942 0.674966 37 6 0 5.128743 -1.121180 0.261110 38 1 0 5.090215 -2.182988 0.539738 39 1 0 5.283308 -1.041112 -0.823046 40 1 0 5.959882 -0.642263 0.781071 41 1 0 3.421171 -2.471060 -1.076189 42 1 0 1.228420 -2.956325 -2.044597 43 1 0 -1.154441 -1.157857 -2.604315 44 1 0 -1.531191 -2.568781 -1.629225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4252180 0.2478152 0.1961527 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2148.2845435314 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.99D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002334 -0.000716 -0.001048 Ang= -0.30 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) = -1054.14935188 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0092 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 0.000003595 -0.000466631 0.000213043 2 6 0.000733853 0.000141354 0.000687604 3 6 -0.001111738 -0.000055558 0.000163882 4 6 -0.001211037 0.000224965 -0.000397466 5 6 0.000521361 -0.000338054 -0.000336805 6 6 -0.000832750 0.000181418 -0.000464970 7 6 -0.000025671 0.000116773 0.000525703 8 6 0.000285559 0.000010815 0.000274225 9 6 0.000266884 0.000102969 -0.000097403 10 6 -0.000618605 -0.001871267 0.000837575 11 1 0.000008351 0.000119463 -0.000369208 12 7 -0.001217464 0.001186768 -0.000965175 13 6 0.001020180 0.000821709 -0.000583299 14 6 0.000326046 0.000192767 0.000205082 15 1 -0.000108235 0.000176361 0.000439968 16 1 -0.000339368 0.000312850 -0.000025496 17 1 0.000065808 -0.000169048 0.000094556 18 1 -0.000304363 0.000577549 -0.000483942 19 6 -0.000017122 0.000602797 0.001111928 20 1 0.000084485 -0.000250221 -0.000074410 21 1 -0.000148460 -0.000056741 -0.000156433 22 1 0.000230022 -0.000082755 -0.000253263 23 6 0.000207189 -0.000147948 -0.000105411 24 6 -0.000726047 0.000296771 0.000825534 25 6 -0.000302539 0.000252127 0.000154394 26 6 -0.000474267 -0.000052367 -0.000965488 27 1 -0.000252331 0.000014991 -0.000037511 28 8 0.001787018 -0.000538832 0.000541262 29 8 0.000395967 -0.000311337 -0.000294334 30 1 -0.000016253 -0.000173632 -0.000186534 31 1 0.000077772 0.000138985 -0.000254919 32 1 0.000135764 0.000027239 0.000037945 33 1 0.000161686 0.000147618 -0.000238102 34 8 -0.000157703 -0.002145379 0.000489456 35 1 0.000283305 0.000372004 -0.000085781 36 8 -0.000007640 0.000189401 -0.000217265 37 6 0.000140338 -0.000152308 -0.000104671 38 1 -0.000019320 -0.000191600 -0.000000750 39 1 -0.000033665 0.000275095 -0.000055332 40 1 -0.000037049 0.000022887 0.000220071 41 1 0.000340678 0.000004838 0.000063063 42 1 0.000214360 -0.000025680 -0.000149445 43 1 0.000285615 0.000377163 -0.000043235 44 1 0.000385789 0.000141680 0.000061360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145379 RMS 0.000501344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977260 RMS 0.000302770 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 2 3 4 DE= -2.64D-04 DEPred=-2.52D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.4270D+00 6.0755D-01 Trust test= 1.05D+00 RLast= 2.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00337 0.00454 0.00586 0.00748 0.00788 Eigenvalues --- 0.00936 0.01138 0.01225 0.01491 0.01539 Eigenvalues --- 0.01800 0.01857 0.02026 0.02287 0.02403 Eigenvalues --- 0.02622 0.02635 0.02746 0.02780 0.02799 Eigenvalues --- 0.02832 0.03087 0.03465 0.03878 0.04095 Eigenvalues --- 0.04219 0.04410 0.04616 0.04817 0.04924 Eigenvalues --- 0.05051 0.05254 0.05590 0.05694 0.05835 Eigenvalues --- 0.06163 0.06339 0.06690 0.07085 0.07484 Eigenvalues --- 0.07525 0.07741 0.07843 0.08156 0.08358 Eigenvalues --- 0.08780 0.09069 0.09188 0.09322 0.09466 Eigenvalues --- 0.09993 0.10066 0.10272 0.10663 0.11262 Eigenvalues --- 0.11580 0.12976 0.14253 0.15830 0.15990 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16055 0.16204 0.16392 0.17488 0.18328 Eigenvalues --- 0.19468 0.20164 0.21169 0.22565 0.23764 Eigenvalues --- 0.24338 0.24614 0.24912 0.25000 0.25069 Eigenvalues --- 0.25518 0.26834 0.26861 0.27112 0.27919 Eigenvalues --- 0.28233 0.28732 0.29001 0.29578 0.30495 Eigenvalues --- 0.31785 0.31886 0.31915 0.31959 0.31972 Eigenvalues --- 0.31973 0.31981 0.31987 0.32011 0.32033 Eigenvalues --- 0.32075 0.32087 0.32096 0.32108 0.32125 Eigenvalues --- 0.32217 0.32248 0.32768 0.33364 0.33589 Eigenvalues --- 0.35030 0.36113 0.36878 0.37402 0.43152 Eigenvalues --- 0.43606 0.45698 0.46788 0.49633 0.50166 Eigenvalues --- 0.54784 0.55206 0.55778 0.59633 0.60003 Eigenvalues --- 0.99367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.87619256D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07158 -0.07158 Iteration 1 RMS(Cart)= 0.01980630 RMS(Int)= 0.00022386 Iteration 2 RMS(Cart)= 0.00029780 RMS(Int)= 0.00003258 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 -0.00001 -0.00012 -0.00266 -0.00277 2.86374 R2 2.92814 0.00057 -0.00018 0.00063 0.00047 2.92861 R3 2.07679 0.00044 -0.00009 0.00000 -0.00009 2.07670 R4 2.07137 0.00011 0.00016 0.00102 0.00118 2.07254 R5 2.64784 -0.00121 0.00000 -0.00055 -0.00055 2.64729 R6 2.62471 -0.00003 0.00026 0.00303 0.00326 2.62797 R7 2.65256 -0.00073 0.00012 0.00132 0.00145 2.65400 R8 2.05430 0.00026 0.00007 0.00070 0.00077 2.05507 R9 2.66079 -0.00091 0.00017 0.00141 0.00159 2.66238 R10 2.04842 0.00032 0.00006 0.00076 0.00082 2.04924 R11 2.64377 -0.00024 0.00018 0.00279 0.00296 2.64673 R12 2.57442 -0.00015 -0.00021 -0.00275 -0.00297 2.57145 R13 2.61773 -0.00068 0.00014 0.00133 0.00147 2.61920 R14 2.60365 -0.00107 -0.00036 -0.00522 -0.00555 2.59810 R15 2.86742 -0.00018 -0.00032 -0.00317 -0.00352 2.86390 R16 2.91250 -0.00058 0.00009 -0.00027 -0.00021 2.91229 R17 2.94958 -0.00116 0.00046 0.00069 0.00114 2.95072 R18 2.93684 -0.00035 -0.00006 -0.00160 -0.00169 2.93515 R19 2.94725 -0.00049 -0.00015 -0.00293 -0.00306 2.94419 R20 2.90824 0.00029 0.00018 0.00295 0.00313 2.91137 R21 2.72484 -0.00021 0.00018 0.00208 0.00226 2.72710 R22 2.08617 0.00039 0.00014 0.00190 0.00203 2.08821 R23 2.80702 -0.00198 -0.00023 -0.00794 -0.00815 2.79886 R24 2.75690 -0.00105 -0.00016 -0.00331 -0.00347 2.75343 R25 2.74329 -0.00061 -0.00031 -0.00460 -0.00491 2.73838 R26 2.90620 0.00025 0.00015 0.00395 0.00409 2.91030 R27 2.07242 0.00018 0.00009 0.00059 0.00068 2.07310 R28 2.09196 0.00060 -0.00006 0.00120 0.00114 2.09310 R29 2.06678 0.00017 0.00010 0.00061 0.00072 2.06750 R30 2.06858 0.00034 -0.00013 -0.00079 -0.00091 2.06767 R31 2.07009 0.00023 0.00008 0.00069 0.00077 2.07085 R32 2.09634 0.00021 0.00006 0.00100 0.00107 2.09741 R33 2.06927 0.00027 0.00004 0.00049 0.00053 2.06980 R34 2.91082 0.00062 0.00006 0.00290 0.00296 2.91377 R35 2.06650 0.00015 0.00005 0.00011 0.00015 2.06665 R36 2.06992 0.00027 0.00005 0.00053 0.00058 2.07050 R37 2.87183 -0.00013 -0.00017 -0.00196 -0.00212 2.86971 R38 2.07499 0.00011 0.00001 -0.00023 -0.00022 2.07477 R39 2.06626 0.00015 0.00005 0.00011 0.00016 2.06643 R40 2.92712 -0.00005 0.00025 0.00256 0.00281 2.92994 R41 2.29098 -0.00039 -0.00009 -0.00126 -0.00135 2.28963 R42 2.06853 0.00023 -0.00004 -0.00046 -0.00050 2.06803 R43 2.74270 0.00093 0.00056 0.00863 0.00920 2.75191 R44 1.82822 -0.00017 0.00011 0.00159 0.00169 1.82991 R45 2.67833 0.00007 0.00014 0.00152 0.00165 2.67998 R46 2.07574 0.00016 0.00008 0.00054 0.00062 2.07636 R47 2.07500 0.00020 0.00007 0.00059 0.00066 2.07566 R48 2.06189 0.00022 -0.00001 -0.00029 -0.00030 2.06160 A1 1.94328 -0.00023 0.00003 0.00141 0.00143 1.94470 A2 1.91583 -0.00009 -0.00011 -0.00257 -0.00269 1.91314 A3 1.94276 -0.00001 0.00038 0.00356 0.00395 1.94671 A4 1.92184 0.00025 -0.00020 -0.00155 -0.00174 1.92009 A5 1.88349 0.00024 -0.00004 0.00143 0.00137 1.88486 A6 1.85442 -0.00015 -0.00006 -0.00242 -0.00247 1.85195 A7 2.19573 -0.00024 0.00009 0.00100 0.00113 2.19686 A8 2.05765 0.00020 -0.00012 -0.00229 -0.00245 2.05521 A9 2.02425 0.00003 0.00000 0.00069 0.00068 2.02493 A10 2.11259 0.00007 0.00004 0.00021 0.00024 2.11283 A11 2.09846 -0.00007 0.00010 0.00112 0.00123 2.09969 A12 2.07202 0.00001 -0.00013 -0.00130 -0.00143 2.07059 A13 2.12886 0.00016 0.00003 0.00017 0.00021 2.12907 A14 2.07072 -0.00020 0.00005 0.00042 0.00046 2.07119 A15 2.08267 0.00004 -0.00007 -0.00050 -0.00057 2.08209 A16 2.03042 -0.00003 -0.00008 -0.00056 -0.00065 2.02977 A17 2.19909 -0.00006 0.00008 0.00053 0.00061 2.19970 A18 2.05354 0.00009 0.00000 0.00000 0.00000 2.05354 A19 2.10783 -0.00014 0.00003 0.00015 0.00015 2.10798 A20 2.21559 -0.00016 -0.00020 -0.00268 -0.00285 2.21274 A21 1.95881 0.00030 0.00018 0.00279 0.00296 1.96176 A22 2.15621 -0.00009 -0.00007 -0.00149 -0.00155 2.15466 A23 2.23798 -0.00006 0.00004 0.00118 0.00120 2.23918 A24 1.88693 0.00015 0.00004 0.00019 0.00023 1.88716 A25 1.87734 0.00000 -0.00008 0.00564 0.00557 1.88291 A26 1.94443 0.00042 0.00011 0.00719 0.00734 1.95177 A27 1.70318 -0.00010 0.00002 0.00328 0.00330 1.70648 A28 1.91939 -0.00044 0.00011 -0.01021 -0.01014 1.90925 A29 2.07226 0.00034 -0.00033 -0.00185 -0.00222 2.07003 A30 1.93495 -0.00012 0.00018 -0.00089 -0.00078 1.93417 A31 1.83401 0.00048 0.00005 0.00214 0.00211 1.83613 A32 1.94447 -0.00024 -0.00002 0.00446 0.00441 1.94888 A33 1.93124 -0.00039 -0.00010 -0.01052 -0.01065 1.92059 A34 1.98062 -0.00015 -0.00010 0.00278 0.00270 1.98332 A35 1.94478 -0.00051 -0.00002 -0.00889 -0.00893 1.93585 A36 1.83120 0.00074 0.00018 0.00923 0.00945 1.84065 A37 1.96524 -0.00016 -0.00006 0.00670 0.00662 1.97186 A38 1.89870 0.00003 -0.00015 -0.00219 -0.00234 1.89636 A39 1.86355 0.00060 -0.00035 0.00523 0.00487 1.86843 A40 1.85717 0.00014 0.00029 0.00097 0.00127 1.85843 A41 1.95882 -0.00032 -0.00001 -0.01087 -0.01086 1.94796 A42 1.92014 -0.00031 0.00029 0.00015 0.00043 1.92057 A43 2.06791 -0.00015 0.00116 0.00631 0.00735 2.07526 A44 1.97253 0.00001 0.00046 0.00637 0.00666 1.97919 A45 1.97166 0.00011 0.00033 0.00569 0.00581 1.97747 A46 1.95339 0.00052 0.00004 0.00221 0.00227 1.95566 A47 1.86778 -0.00012 0.00002 -0.00087 -0.00087 1.86691 A48 1.97228 -0.00036 -0.00017 -0.00399 -0.00416 1.96811 A49 1.90879 -0.00031 0.00019 0.00157 0.00177 1.91056 A50 1.91754 0.00000 -0.00015 -0.00270 -0.00288 1.91465 A51 1.83905 0.00024 0.00010 0.00414 0.00424 1.84329 A52 1.98477 -0.00054 0.00029 -0.00271 -0.00249 1.98228 A53 1.89111 0.00012 -0.00003 0.00151 0.00149 1.89260 A54 1.90934 -0.00014 -0.00047 -0.00911 -0.00960 1.89974 A55 1.91666 0.00047 0.00018 0.00918 0.00940 1.92606 A56 1.88814 0.00019 -0.00020 -0.00210 -0.00236 1.88578 A57 1.87055 -0.00008 0.00023 0.00353 0.00376 1.87431 A58 1.91445 0.00012 0.00012 0.00126 0.00138 1.91584 A59 1.98249 -0.00001 0.00002 0.00120 0.00122 1.98371 A60 1.92208 0.00029 -0.00008 0.00110 0.00102 1.92310 A61 1.88110 -0.00011 -0.00005 -0.00179 -0.00185 1.87925 A62 1.88111 -0.00020 0.00011 0.00006 0.00017 1.88128 A63 1.87943 -0.00012 -0.00012 -0.00199 -0.00210 1.87733 A64 1.91632 0.00007 -0.00031 -0.00179 -0.00218 1.91414 A65 1.94419 -0.00001 -0.00007 -0.00204 -0.00210 1.94210 A66 1.89576 0.00000 -0.00010 -0.00030 -0.00036 1.89540 A67 1.90802 0.00001 0.00014 0.00078 0.00091 1.90893 A68 1.91618 -0.00002 0.00002 0.00114 0.00122 1.91740 A69 1.88297 -0.00004 0.00032 0.00232 0.00263 1.88560 A70 1.93984 -0.00022 -0.00067 -0.00881 -0.00963 1.93022 A71 1.89569 -0.00003 -0.00050 -0.00577 -0.00623 1.88946 A72 1.95597 -0.00016 0.00029 0.00169 0.00204 1.95801 A73 1.90150 0.00016 0.00029 0.00446 0.00472 1.90622 A74 1.88097 0.00024 0.00024 0.00406 0.00435 1.88532 A75 1.88860 0.00003 0.00038 0.00491 0.00526 1.89386 A76 2.02629 -0.00007 -0.00031 -0.00547 -0.00598 2.02031 A77 2.14743 0.00010 0.00027 0.00484 0.00511 2.15254 A78 2.10938 -0.00003 0.00003 0.00089 0.00092 2.11031 A79 1.99060 0.00005 0.00007 -0.00047 -0.00047 1.99013 A80 1.97171 0.00011 -0.00013 -0.00026 -0.00038 1.97133 A81 1.83588 -0.00023 0.00007 0.00052 0.00056 1.83644 A82 1.88711 -0.00008 0.00050 0.00445 0.00495 1.89207 A83 1.90872 -0.00005 -0.00048 -0.00277 -0.00318 1.90554 A84 1.86473 0.00021 -0.00007 -0.00193 -0.00199 1.86274 A85 1.83038 -0.00014 -0.00014 0.00076 0.00057 1.83094 A86 1.90532 -0.00035 -0.00021 -0.00389 -0.00411 1.90121 A87 2.05741 -0.00010 0.00018 0.00087 0.00105 2.05847 A88 1.94896 -0.00008 -0.00011 -0.00104 -0.00116 1.94781 A89 1.94813 -0.00016 -0.00001 -0.00068 -0.00069 1.94744 A90 1.84715 0.00006 -0.00013 -0.00152 -0.00165 1.84550 A91 1.90273 0.00020 -0.00009 -0.00051 -0.00060 1.90213 A92 1.90724 -0.00001 0.00021 0.00226 0.00247 1.90971 A93 1.90846 -0.00001 0.00015 0.00164 0.00179 1.91025 D1 2.98820 -0.00011 -0.00017 -0.00051 -0.00068 2.98752 D2 -0.27141 -0.00013 -0.00045 -0.00683 -0.00728 -0.27869 D3 -1.16236 0.00000 -0.00049 -0.00329 -0.00378 -1.16613 D4 1.86123 -0.00002 -0.00076 -0.00961 -0.01038 1.85084 D5 0.88576 -0.00025 -0.00040 -0.00571 -0.00612 0.87964 D6 -2.37384 -0.00027 -0.00068 -0.01204 -0.01273 -2.38657 D7 0.83001 -0.00013 0.00025 -0.00153 -0.00130 0.82872 D8 2.88421 -0.00002 0.00048 0.00229 0.00275 2.88696 D9 -1.32736 -0.00004 0.00055 0.00420 0.00471 -1.32264 D10 -1.29915 -0.00003 0.00051 0.00185 0.00235 -1.29679 D11 0.75505 0.00007 0.00074 0.00567 0.00640 0.76145 D12 2.82667 0.00005 0.00081 0.00757 0.00836 2.83503 D13 2.96699 -0.00013 0.00071 0.00475 0.00546 2.97245 D14 -1.26200 -0.00002 0.00094 0.00857 0.00951 -1.25249 D15 0.80962 -0.00004 0.00101 0.01048 0.01147 0.82109 D16 3.00781 0.00003 -0.00015 -0.00666 -0.00683 3.00098 D17 -0.11719 0.00001 -0.00057 -0.00929 -0.00988 -0.12707 D18 -0.01777 0.00004 0.00013 -0.00026 -0.00014 -0.01791 D19 3.14042 0.00002 -0.00030 -0.00289 -0.00319 3.13724 D20 -2.93151 -0.00005 0.00053 0.01150 0.01204 -2.91947 D21 0.13266 -0.00001 0.00053 0.00939 0.00993 0.14259 D22 0.10366 -0.00009 0.00029 0.00584 0.00614 0.10981 D23 -3.11535 -0.00005 0.00029 0.00373 0.00403 -3.11132 D24 -0.04902 0.00004 -0.00011 -0.00076 -0.00088 -0.04990 D25 3.13929 -0.00001 -0.00038 -0.00303 -0.00341 3.13587 D26 3.07622 0.00006 0.00031 0.00185 0.00214 3.07836 D27 -0.01866 0.00001 0.00004 -0.00043 -0.00039 -0.01905 D28 0.03254 -0.00008 -0.00031 -0.00351 -0.00381 0.02873 D29 -3.09117 -0.00004 -0.00015 -0.00115 -0.00128 -3.09245 D30 3.12710 -0.00003 -0.00003 -0.00120 -0.00123 3.12587 D31 0.00339 0.00001 0.00013 0.00116 0.00130 0.00469 D32 0.05002 0.00004 0.00071 0.00893 0.00965 0.05966 D33 -3.04076 -0.00005 0.00023 0.00200 0.00226 -3.03850 D34 -3.10791 0.00000 0.00057 0.00678 0.00734 -3.10057 D35 0.08450 -0.00008 0.00008 -0.00015 -0.00004 0.08446 D36 0.04619 -0.00006 -0.00033 -0.00654 -0.00687 0.03932 D37 -3.07731 -0.00002 -0.00016 -0.00414 -0.00430 -3.08161 D38 -0.12347 0.00007 -0.00073 -0.01052 -0.01127 -0.13474 D39 3.08210 0.00004 -0.00074 -0.00884 -0.00959 3.07251 D40 2.97426 0.00013 -0.00033 -0.00468 -0.00503 2.96923 D41 -0.10336 0.00010 -0.00033 -0.00300 -0.00334 -0.10670 D42 2.80205 0.00001 0.00092 0.01606 0.01697 2.81902 D43 -0.29237 -0.00006 0.00047 0.00968 0.01016 -0.28221 D44 -0.50413 0.00035 -0.00027 0.00028 -0.00001 -0.50413 D45 1.60061 0.00006 -0.00013 -0.00435 -0.00448 1.59613 D46 -2.65826 0.00002 0.00012 -0.00127 -0.00116 -2.65942 D47 2.56958 0.00038 -0.00027 -0.00164 -0.00193 2.56766 D48 -1.60887 0.00009 -0.00013 -0.00627 -0.00640 -1.61527 D49 0.41545 0.00004 0.00012 -0.00319 -0.00308 0.41237 D50 0.95640 -0.00010 0.00005 -0.01224 -0.01220 0.94420 D51 -1.19545 -0.00010 0.00015 -0.01960 -0.01947 -1.21492 D52 3.05763 -0.00063 0.00000 -0.02720 -0.02719 3.03044 D53 -1.16405 -0.00036 -0.00010 -0.01842 -0.01853 -1.18258 D54 2.96728 -0.00035 0.00000 -0.02579 -0.02580 2.94149 D55 0.93718 -0.00088 -0.00015 -0.03339 -0.03352 0.90366 D56 2.86499 -0.00005 -0.00016 -0.00518 -0.00537 2.85962 D57 0.71314 -0.00004 -0.00007 -0.01255 -0.01264 0.70050 D58 -1.31697 -0.00057 -0.00021 -0.02015 -0.02036 -1.33733 D59 -1.63209 -0.00013 0.00150 0.00537 0.00687 -1.62522 D60 0.50427 0.00021 0.00191 0.01643 0.01835 0.52261 D61 2.53807 0.00009 0.00190 0.01651 0.01841 2.55648 D62 0.44777 -0.00015 0.00154 0.01032 0.01181 0.45958 D63 2.58413 0.00019 0.00194 0.02137 0.02329 2.60742 D64 -1.66526 0.00007 0.00194 0.02145 0.02335 -1.64190 D65 2.77439 -0.00017 0.00133 -0.00184 -0.00053 2.77386 D66 -1.37243 0.00016 0.00173 0.00922 0.01095 -1.36149 D67 0.66137 0.00005 0.00173 0.00930 0.01101 0.67238 D68 1.50919 -0.00006 -0.00035 0.00632 0.00599 1.51519 D69 -2.60981 -0.00004 0.00028 0.01178 0.01205 -2.59776 D70 -0.58215 0.00013 0.00017 0.00965 0.00981 -0.57235 D71 -0.49524 -0.00013 -0.00012 -0.00195 -0.00204 -0.49728 D72 1.66894 -0.00011 0.00050 0.00352 0.00402 1.67297 D73 -2.58659 0.00006 0.00039 0.00139 0.00178 -2.58481 D74 -2.74222 0.00033 -0.00015 0.01569 0.01560 -2.72662 D75 -0.57804 0.00035 0.00048 0.02116 0.02166 -0.55638 D76 1.44961 0.00052 0.00036 0.01903 0.01942 1.46903 D77 -1.20628 0.00008 -0.00006 0.01386 0.01383 -1.19245 D78 2.99834 0.00004 -0.00002 0.01211 0.01209 3.01043 D79 0.89720 0.00052 -0.00056 0.01761 0.01701 0.91422 D80 0.92224 0.00003 -0.00010 0.02248 0.02236 0.94460 D81 -1.15633 -0.00001 -0.00007 0.02072 0.02063 -1.13570 D82 3.02572 0.00046 -0.00061 0.02623 0.02555 3.05127 D83 2.98465 0.00053 0.00004 0.02996 0.03002 3.01468 D84 0.90609 0.00049 0.00008 0.02821 0.02829 0.93438 D85 -1.19505 0.00096 -0.00046 0.03371 0.03321 -1.16184 D86 -0.98973 0.00011 -0.00069 0.00602 0.00536 -0.98437 D87 1.12640 0.00016 -0.00077 0.00444 0.00366 1.13006 D88 -3.08525 0.00010 -0.00047 0.00588 0.00540 -3.07985 D89 -3.05553 -0.00024 -0.00068 -0.00176 -0.00236 -3.05789 D90 -0.93940 -0.00019 -0.00076 -0.00334 -0.00406 -0.94346 D91 1.13213 -0.00025 -0.00046 -0.00190 -0.00231 1.12982 D92 1.10065 -0.00003 -0.00071 0.00136 0.00069 1.10134 D93 -3.06640 0.00002 -0.00079 -0.00022 -0.00102 -3.06742 D94 -0.99487 -0.00004 -0.00050 0.00122 0.00073 -0.99414 D95 -1.96064 -0.00027 -0.00192 -0.03089 -0.03288 -1.99351 D96 0.07315 -0.00022 -0.00193 -0.04033 -0.04222 0.03092 D97 2.22337 -0.00022 -0.00195 -0.03611 -0.03804 2.18533 D98 2.26540 -0.00006 -0.00049 -0.00484 -0.00535 2.26005 D99 -1.65342 -0.00005 0.00185 0.01937 0.02123 -1.63219 D100 0.10406 -0.00008 -0.00016 -0.00995 -0.01008 0.09398 D101 2.46842 -0.00006 0.00218 0.01426 0.01651 2.48493 D102 -1.96020 0.00015 -0.00071 -0.00438 -0.00512 -1.96531 D103 0.40417 0.00017 0.00163 0.01983 0.02147 0.42564 D104 -0.85939 -0.00030 0.00178 0.00736 0.00919 -0.85020 D105 -2.95027 -0.00014 0.00151 0.00470 0.00625 -2.94402 D106 1.31646 -0.00017 0.00147 0.00238 0.00389 1.32035 D107 3.05907 -0.00027 -0.00062 -0.01712 -0.01772 3.04135 D108 0.96819 -0.00012 -0.00088 -0.01978 -0.02067 0.94752 D109 -1.04827 -0.00014 -0.00093 -0.02210 -0.02303 -1.07129 D110 2.93038 0.00004 -0.00164 -0.01895 -0.02061 2.90977 D111 -1.24667 -0.00002 -0.00160 -0.01953 -0.02115 -1.26782 D112 0.86284 0.00003 -0.00179 -0.02047 -0.02228 0.84056 D113 -0.94475 -0.00006 0.00097 0.00414 0.00512 -0.93963 D114 1.16139 -0.00012 0.00100 0.00356 0.00457 1.16596 D115 -3.01228 -0.00007 0.00081 0.00262 0.00344 -3.00884 D116 0.54687 0.00023 -0.00263 -0.01117 -0.01379 0.53308 D117 -1.57535 0.00010 -0.00292 -0.01801 -0.02094 -1.59629 D118 2.67171 -0.00017 -0.00318 -0.02608 -0.02928 2.64243 D119 2.61354 0.00020 -0.00246 -0.00987 -0.01230 2.60124 D120 0.49133 0.00007 -0.00275 -0.01671 -0.01946 0.47187 D121 -1.54480 -0.00020 -0.00302 -0.02478 -0.02779 -1.57260 D122 -1.65908 0.00032 -0.00232 -0.00552 -0.00782 -1.66690 D123 2.50189 0.00019 -0.00261 -0.01236 -0.01497 2.48691 D124 0.46576 -0.00008 -0.00288 -0.02043 -0.02331 0.44245 D125 1.09232 0.00004 0.00135 0.01210 0.01343 1.10575 D126 -0.99936 -0.00001 0.00172 0.01566 0.01735 -0.98201 D127 -3.08496 0.00008 0.00139 0.01230 0.01366 -3.07130 D128 -1.04541 0.00000 0.00154 0.01529 0.01685 -1.02855 D129 -3.13708 -0.00004 0.00192 0.01885 0.02077 -3.11631 D130 1.06050 0.00004 0.00158 0.01549 0.01708 1.07758 D131 -3.10781 0.00006 0.00105 0.01134 0.01239 -3.09542 D132 1.08370 0.00002 0.00143 0.01489 0.01631 1.10000 D133 -1.00190 0.00010 0.00110 0.01153 0.01262 -0.98928 D134 -0.88889 -0.00006 -0.00153 -0.02862 -0.03012 -0.91901 D135 2.26627 -0.00018 -0.00151 -0.04968 -0.05119 2.21508 D136 1.19933 -0.00013 -0.00237 -0.03831 -0.04070 1.15863 D137 -1.92870 -0.00024 -0.00235 -0.05937 -0.06177 -1.99047 D138 -3.03846 0.00012 -0.00163 -0.02786 -0.02944 -3.06791 D139 0.11670 0.00001 -0.00161 -0.04892 -0.05052 0.06618 D140 0.57701 0.00016 0.00105 0.02458 0.02564 0.60265 D141 -1.63200 0.00005 0.00078 0.02172 0.02253 -1.60948 D142 2.62686 -0.00013 0.00085 0.02305 0.02388 2.65074 D143 -2.57783 0.00028 0.00103 0.04518 0.04620 -2.53163 D144 1.49634 0.00016 0.00076 0.04232 0.04308 1.53943 D145 -0.52798 -0.00002 0.00083 0.04365 0.04444 -0.48354 D146 0.55817 0.00001 -0.00040 -0.01231 -0.01271 0.54546 D147 -1.58669 0.00012 -0.00026 -0.01053 -0.01073 -1.59742 D148 2.65797 0.00012 -0.00055 -0.01330 -0.01384 2.64413 D149 -1.09666 0.00001 0.00051 0.00787 0.00837 -1.08828 D150 1.03823 0.00010 0.00030 0.00596 0.00626 1.04449 D151 3.11289 0.00004 0.00039 0.00664 0.00703 3.11992 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.121540 0.001800 NO RMS Displacement 0.019793 0.001200 NO Predicted change in Energy=-1.829792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007754 0.065944 -0.043200 2 6 0 0.067583 -0.012368 1.469019 3 6 0 1.234113 -0.031709 2.244466 4 6 0 1.175093 0.062577 3.644492 5 6 0 -0.043035 0.239543 4.329890 6 6 0 -1.199036 0.280819 3.540200 7 6 0 -1.129616 0.082074 2.170261 8 6 0 -2.541955 0.088796 1.620688 9 6 0 -2.495071 0.690286 0.202570 10 6 0 -1.434776 -0.154845 -0.564820 11 1 0 -1.481881 0.167062 -1.620876 12 7 0 -1.716065 -1.605438 -0.463353 13 6 0 -2.941831 -2.040891 0.193064 14 6 0 -3.145874 -1.349598 1.554046 15 1 0 -2.702697 -1.948428 2.355290 16 1 0 -4.221375 -1.290659 1.746442 17 1 0 -2.857470 -3.124441 0.342376 18 1 0 -3.840615 -1.895990 -0.437821 19 6 0 -1.428795 -2.334015 -1.682575 20 1 0 -1.427480 -3.410847 -1.479313 21 1 0 -2.159365 -2.145662 -2.496618 22 1 0 -0.436709 -2.063449 -2.059698 23 6 0 -2.178210 2.197648 0.234356 24 6 0 -3.214113 2.927392 1.112900 25 6 0 -3.126280 2.448813 2.551424 26 6 0 -3.205595 0.914080 2.756897 27 1 0 -4.251816 0.641802 2.926886 28 8 0 -2.477312 0.554968 3.965737 29 8 0 -2.994470 3.197157 3.495160 30 1 0 -4.215096 2.707184 0.719239 31 1 0 -3.069687 4.011305 1.107564 32 1 0 -1.174439 2.383933 0.626472 33 1 0 -2.219713 2.585122 -0.789664 34 8 0 -3.790913 0.582664 -0.423375 35 1 0 -3.726210 -0.020878 -1.177861 36 8 0 -0.190197 0.394491 5.673761 37 6 0 0.982124 0.428206 6.471118 38 1 0 1.540830 -0.515864 6.409040 39 1 0 1.644383 1.255074 6.181004 40 1 0 0.638999 0.579909 7.495531 41 1 0 2.101824 0.038283 4.207100 42 1 0 2.208628 -0.107989 1.767866 43 1 0 0.382948 1.043388 -0.377117 44 1 0 0.655902 -0.684860 -0.511218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515427 0.000000 3 C 2.597481 1.400886 0.000000 4 C 3.868044 2.442310 1.404438 0.000000 5 C 4.376830 2.874070 2.460423 1.408873 0.000000 6 C 3.787252 2.445419 2.774313 2.386419 1.400590 7 C 2.488630 1.390663 2.367628 2.735950 2.422696 8 C 3.044678 2.615899 3.829139 4.232366 3.688781 9 C 2.591205 2.943605 4.312473 5.070597 4.821869 10 C 1.549751 2.532565 3.876883 4.957520 5.103986 11 H 2.172164 3.461284 4.728319 5.898689 6.122675 12 N 2.437539 3.074627 4.302610 5.292963 5.401681 13 C 3.632442 3.847018 5.067896 5.769402 5.542268 14 C 3.807930 3.481626 4.625775 5.003495 4.456264 15 H 4.142100 3.494031 4.380018 4.554496 3.969895 16 H 4.788395 4.483989 5.620972 5.878411 5.145314 17 H 4.305431 4.417042 5.470282 6.109224 5.927707 18 H 4.337609 4.738996 6.035152 6.757114 6.458574 19 C 3.242071 4.190673 5.273835 6.395430 6.685302 20 H 4.026213 4.741048 5.689392 6.715016 6.999206 21 H 3.950553 5.023597 6.201804 7.328586 7.534539 22 H 2.966163 4.112553 5.044347 6.297276 6.803352 23 C 3.065883 3.384103 4.544725 5.237576 5.016628 24 C 4.461489 4.420242 5.461083 5.820761 5.256358 25 C 4.715115 4.174898 5.025956 5.038921 4.189298 26 C 4.345744 3.637393 4.568162 4.550089 3.595983 27 H 5.224650 4.605488 5.569087 5.504707 4.454669 28 O 4.741970 3.609981 4.132993 3.699420 2.481493 29 O 5.598021 4.876727 5.465411 5.218539 4.260895 30 H 5.038842 5.128301 6.286631 6.678712 6.044183 31 H 5.134275 5.114983 6.013418 6.328240 5.811213 32 H 2.686841 2.827501 3.775493 4.474086 4.426488 33 H 3.444571 4.132835 5.289863 6.127780 6.037343 34 O 3.852454 4.338572 5.722386 6.440438 6.062825 35 H 3.903522 4.625896 6.026379 6.876397 6.630907 36 O 5.729815 4.232238 3.737696 2.468222 1.360755 37 C 6.596740 5.104065 4.259062 2.856700 2.381470 38 H 6.657344 5.179553 4.203826 2.847996 2.720685 39 H 6.544715 5.127914 4.161786 2.841861 2.702832 40 H 7.582553 6.082447 5.319955 3.922439 3.256118 41 H 4.738243 3.411420 2.147034 1.084411 2.157777 42 H 2.855531 2.163914 1.087495 2.149189 3.428518 43 H 1.098940 2.149952 2.958549 4.214597 4.794116 44 H 1.096742 2.172488 2.890454 4.254192 4.977887 6 7 8 9 10 6 C 0.000000 7 C 1.386020 0.000000 8 C 2.350496 1.515513 0.000000 9 C 3.603768 2.471072 1.541119 0.000000 10 C 4.134800 2.762231 2.462042 1.557998 0.000000 11 H 5.170073 3.808416 3.411395 2.150645 1.105033 12 N 4.455751 3.182379 2.809937 2.514091 1.481094 13 C 4.430687 3.420587 2.594914 2.767493 2.530371 14 C 3.223855 2.548470 1.561453 2.532027 2.974035 15 H 2.938460 2.575219 2.171580 3.411762 3.653984 16 H 3.849889 3.409251 2.176962 3.047591 3.794356 17 H 4.957043 4.075338 3.472539 3.834452 3.415489 18 H 5.247960 4.250216 3.140597 2.984864 2.972503 19 C 5.845299 4.557558 4.245077 3.719827 2.449121 20 H 6.235070 5.060495 4.806200 4.559361 3.381997 21 H 6.576718 5.272850 4.700147 3.929493 2.867094 22 H 6.118464 4.793323 4.754941 4.115552 2.621749 23 C 3.944822 3.053348 2.549801 1.540633 2.593376 24 C 4.117848 3.682252 2.960958 2.519993 3.934586 25 C 3.064661 3.119841 2.603342 3.001326 4.399000 26 C 2.245186 2.312156 1.553217 2.660735 3.913081 27 H 3.134633 3.260968 2.221620 3.241975 4.556574 28 O 1.374855 2.294264 2.391809 3.765641 4.702835 29 O 3.425002 3.864814 3.657913 4.168327 5.491084 30 H 4.789748 4.303122 3.235424 2.700613 4.191681 31 H 4.830485 4.509109 3.990974 3.489751 4.777720 32 H 3.593537 2.771976 2.850653 2.189110 2.816442 33 H 5.009922 4.026750 3.485008 2.156560 2.859037 34 O 4.745404 3.749672 2.445811 1.443120 2.472914 35 H 5.360759 4.238257 3.040783 1.981678 2.375802 36 O 2.362786 3.640690 4.695915 5.944230 6.385189 37 C 3.656427 4.803813 6.005082 7.173163 7.462290 38 H 4.046209 5.045399 6.321635 7.500904 7.590737 39 H 4.001006 5.015681 6.299374 7.293541 7.548194 40 H 4.371782 5.633325 6.698765 7.938631 8.355218 41 H 3.376279 3.820057 5.315710 6.131298 5.942732 42 H 3.860637 3.367776 4.756934 5.021173 4.326432 43 H 4.292967 3.114661 3.668451 2.956977 2.185204 44 H 4.559312 3.311584 3.920441 3.511289 2.157482 11 12 13 14 15 11 H 0.000000 12 N 2.129896 0.000000 13 C 3.208877 1.457054 0.000000 14 C 3.892205 2.485901 1.540062 0.000000 15 H 4.666431 3.005965 2.177373 1.094072 0.000000 16 H 4.579150 3.355422 2.147804 1.094163 1.763445 17 H 4.071928 2.063825 1.097038 2.168269 2.336404 18 H 3.349541 2.144477 1.107621 2.179161 3.016467 19 C 2.502401 1.449087 2.427596 3.793831 4.251570 20 H 3.581122 2.091641 2.639486 4.050049 4.297560 21 H 2.564099 2.150006 2.803145 4.244385 4.886217 22 H 2.502025 2.096389 3.369138 4.572561 4.963875 23 C 2.837259 3.894077 4.306976 3.906522 4.686512 24 C 4.253655 5.027451 5.060047 4.300222 5.057539 25 C 5.031752 5.245430 5.074774 3.927222 4.421948 26 C 4.763834 4.351629 3.921054 2.564109 2.933964 27 H 5.346032 4.793103 4.048047 2.659599 3.071772 28 O 5.687846 4.986350 4.602969 3.144932 2.985185 29 O 6.135408 6.353665 6.192234 4.946092 5.278398 30 H 4.404409 5.122732 4.943914 4.277572 5.161273 31 H 4.974306 5.987309 6.122233 5.380003 6.099993 32 H 3.171689 4.170870 4.784412 4.322755 4.908537 33 H 2.661263 4.233312 4.784058 4.672555 5.538689 34 O 2.634077 3.015689 2.825594 2.838998 3.913006 35 H 2.295342 2.657449 2.564204 3.092831 4.152852 36 O 7.411606 6.632658 6.598531 5.361895 4.776419 37 C 8.462853 7.713806 7.804346 6.661722 6.013845 38 H 8.607132 7.682728 7.813982 6.799358 6.040915 39 H 8.475059 7.976378 8.231170 7.151197 6.617826 40 H 9.368963 8.582884 8.544997 7.304075 6.631856 41 H 6.842867 6.252298 6.773028 6.041791 5.519026 42 H 5.017876 4.756459 5.722179 5.500727 5.277631 43 H 2.406756 3.380765 4.570782 4.680637 5.092958 44 H 2.554844 2.544795 3.908775 4.377293 4.592783 16 17 18 19 20 16 H 0.000000 17 H 2.682237 0.000000 18 H 2.298349 1.756239 0.000000 19 C 4.543705 2.601213 2.749209 0.000000 20 H 4.765138 2.333549 3.033598 1.095849 0.000000 21 H 4.794421 3.083058 2.669753 1.109899 1.780803 22 H 5.422878 3.571519 3.774269 1.095291 1.770299 23 C 4.316158 5.366349 4.469147 4.977170 5.912316 24 C 4.382683 6.111104 5.105120 6.219682 7.077069 25 C 3.978805 6.001110 5.321952 6.609361 7.312208 26 C 2.629393 4.718131 4.301856 5.780661 6.309688 27 H 2.264681 4.775823 4.234469 6.170256 6.619322 28 O 3.372443 5.177965 5.220834 6.430322 6.817508 29 O 4.970293 7.065510 6.490335 7.736546 8.418228 30 H 4.127704 5.999420 4.761117 6.240663 7.073524 31 H 5.463092 7.179793 6.154565 7.123236 8.029765 32 H 4.903141 5.766758 5.153538 5.258843 6.170724 33 H 5.045807 5.855541 4.778229 5.061694 6.087273 34 O 2.898749 3.898759 2.479194 3.958813 4.759091 35 H 3.226311 3.563416 2.019106 3.299008 4.106936 36 O 5.874859 6.922492 7.478187 7.943207 8.196215 37 C 7.235569 8.057621 8.740373 8.940084 9.151714 38 H 7.452727 7.934364 8.817267 8.809005 8.911672 39 H 7.781595 8.575337 9.155503 9.173976 9.480908 40 H 7.757209 8.781523 9.441139 9.849079 10.037146 41 H 6.914028 7.038005 7.786481 7.265077 7.529129 42 H 6.537898 6.065999 6.682464 5.485578 5.888490 43 H 5.581853 5.328113 5.146077 4.048887 4.932819 44 H 5.408499 4.361647 4.657348 2.904781 3.564926 21 22 23 24 25 21 H 0.000000 22 H 1.779102 0.000000 23 C 5.130587 5.143195 0.000000 24 C 6.314824 6.533594 1.541902 0.000000 25 C 6.893973 6.989761 2.516093 1.518586 0.000000 26 C 6.168958 6.303332 3.011026 2.599274 1.550457 27 H 6.446914 6.836626 3.737675 3.096982 2.161734 28 O 7.011172 6.879392 4.087917 3.782849 2.451140 29 O 8.071216 8.066757 3.506871 2.407525 1.211623 30 H 6.173968 6.690115 2.154911 1.097919 2.146900 31 H 7.192153 7.339398 2.201494 1.093505 2.128219 32 H 5.589365 5.247758 1.093625 2.166156 2.742141 33 H 5.029677 5.138219 1.095662 2.173875 3.464580 34 O 3.795267 4.574948 2.375203 2.861921 3.574029 35 H 2.951073 3.971215 3.051642 3.768571 4.512966 36 O 8.779812 8.118413 6.065534 6.030017 4.752873 37 C 9.844493 8.999792 7.212200 7.250161 6.027091 38 H 9.780513 8.833188 7.702021 7.906617 6.741841 39 H 10.066510 9.124292 7.131850 7.217154 6.112126 40 H 10.728590 9.972307 7.954773 7.816338 6.489555 41 H 8.238155 7.080550 6.226094 6.795602 5.990408 42 H 6.435627 5.046967 5.187674 6.248891 5.967616 43 H 4.596269 3.627031 2.875022 4.325329 4.781867 44 H 3.741856 2.343522 4.110587 5.537431 5.788315 26 27 28 29 30 26 C 0.000000 27 H 1.094354 0.000000 28 O 1.456246 2.058061 0.000000 29 O 2.408744 2.904083 2.733140 0.000000 30 H 2.895922 3.023385 4.265170 3.071765 0.000000 31 H 3.511634 4.007607 4.523972 2.523710 1.778620 32 H 3.290102 4.218670 4.024088 3.493311 3.059198 33 H 4.042578 4.660331 5.177038 4.397108 2.504644 34 O 3.250625 3.382333 4.581552 4.777532 2.449303 35 H 4.077684 4.190985 5.324279 5.720867 3.358619 36 O 4.227374 4.909504 2.859019 4.523846 6.789377 37 C 5.618585 6.324660 4.273254 5.686538 8.080157 38 H 6.157226 6.857137 4.823057 6.545698 8.711633 39 H 5.946686 6.762437 4.731377 5.701263 8.140823 40 H 6.111238 6.693013 4.708659 6.004586 8.602655 41 H 5.571248 6.509372 4.614510 6.038009 7.693613 42 H 5.597911 6.606273 5.218063 6.401544 7.091477 43 H 4.766173 5.706028 5.223028 5.571374 5.011210 44 H 5.305501 6.137287 5.603332 6.666809 6.061898 31 32 33 34 35 31 H 0.000000 32 H 2.543964 0.000000 33 H 2.521097 1.771586 0.000000 34 O 3.823548 3.345547 2.571512 0.000000 35 H 4.681099 3.943384 3.035040 0.968349 0.000000 36 O 6.497920 5.513777 7.119948 7.083476 7.721441 37 C 7.617314 6.529588 8.223320 8.386880 8.993162 38 H 8.358096 7.015668 8.693626 8.735911 9.249205 39 H 7.453795 6.330316 8.080252 8.579766 9.199142 40 H 8.144628 7.329873 8.990972 9.073765 9.728501 41 H 7.220565 5.390443 7.080235 7.514120 7.935193 42 H 6.727941 4.354032 5.779620 6.424408 6.626250 43 H 4.788893 2.286855 3.053028 4.199467 4.319611 44 H 6.209222 3.749930 4.363425 4.624770 4.481986 36 37 38 39 40 36 O 0.000000 37 C 1.418186 0.000000 38 H 2.089459 1.098761 0.000000 39 H 2.088919 1.098391 1.788559 0.000000 40 H 2.010173 1.090949 1.787311 1.787352 0.000000 41 H 2.744329 2.555689 2.338874 2.363499 3.639642 42 H 4.611168 4.890031 4.706677 4.653182 5.978553 43 H 6.112503 6.901868 7.058603 6.681690 7.890435 44 H 6.335207 7.078019 6.978655 7.037490 8.106045 41 42 43 44 41 H 0.000000 42 H 2.445949 0.000000 43 H 4.997982 3.042980 0.000000 44 H 4.987600 2.817438 1.754802 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.179840 -1.532029 -1.572914 2 6 0 0.190040 -1.429190 -0.933090 3 6 0 1.326052 -2.160419 -1.303581 4 6 0 2.586056 -1.868224 -0.756351 5 6 0 2.780983 -0.797725 0.138612 6 6 0 1.640706 -0.060449 0.481898 7 6 0 0.389852 -0.428983 0.012217 8 6 0 -0.637998 0.496051 0.632390 9 6 0 -1.772948 0.696224 -0.390774 10 6 0 -2.241615 -0.741070 -0.767465 11 1 0 -3.144225 -0.622407 -1.393813 12 7 0 -2.560692 -1.543637 0.435745 13 6 0 -2.523253 -0.899568 1.742183 14 6 0 -1.228023 -0.093372 1.952462 15 1 0 -0.463631 -0.717635 2.424686 16 1 0 -1.448545 0.729299 2.639321 17 1 0 -2.584026 -1.696376 2.493778 18 1 0 -3.401393 -0.249739 1.924983 19 6 0 -3.704458 -2.415685 0.259156 20 1 0 -3.746550 -3.142293 1.078395 21 1 0 -4.675092 -1.877924 0.235520 22 1 0 -3.612920 -2.973833 -0.678796 23 6 0 -1.308356 1.531045 -1.599401 24 6 0 -0.754440 2.885230 -1.112757 25 6 0 0.475600 2.678937 -0.246414 26 6 0 0.308980 1.689311 0.935447 27 1 0 0.009836 2.256977 1.821946 28 8 0 1.598953 1.085944 1.239702 29 8 0 1.533435 3.233815 -0.449207 30 1 0 -1.533860 3.383075 -0.521080 31 1 0 -0.477306 3.540457 -1.943195 32 1 0 -0.536391 1.007330 -2.170196 33 1 0 -2.166205 1.695819 -2.260777 34 8 0 -2.849636 1.449371 0.205973 35 1 0 -3.632180 0.882516 0.269228 36 8 0 3.969766 -0.408586 0.674355 37 6 0 5.138854 -1.103917 0.273109 38 1 0 5.095946 -2.164625 0.556538 39 1 0 5.300925 -1.029953 -0.810738 40 1 0 5.964828 -0.621454 0.797673 41 1 0 3.438484 -2.462430 -1.066565 42 1 0 1.248486 -2.961732 -2.034695 43 1 0 -1.134152 -1.156811 -2.604802 44 1 0 -1.514481 -2.574143 -1.642592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4255199 0.2478071 0.1958945 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2148.3863480586 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 3.02D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000145 -0.000543 -0.003263 Ang= -0.38 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) = -1054.14942929 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0092 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 -0.000016124 -0.000269571 -0.000455317 2 6 -0.000510483 0.000368316 0.001691215 3 6 -0.000847181 -0.000212889 0.000630084 4 6 -0.001838826 0.000068705 -0.000175728 5 6 0.000908538 -0.000123873 -0.002625247 6 6 0.001022035 -0.000628664 -0.000569940 7 6 0.001506880 0.000522895 0.001132328 8 6 -0.000327221 -0.000168201 -0.000676805 9 6 -0.000052446 0.000927287 -0.000500733 10 6 -0.000811782 -0.001605602 0.000367278 11 1 -0.000103016 0.000188721 0.000000103 12 7 0.000684836 -0.000035249 0.000120775 13 6 0.000276136 0.000157653 -0.000012213 14 6 0.000527790 0.000898585 -0.000294626 15 1 -0.000056211 -0.000055994 -0.000140899 16 1 -0.000469020 -0.000352182 0.000248848 17 1 -0.000047791 0.000058610 0.000165686 18 1 0.000004432 -0.000621378 0.000469259 19 6 -0.000137841 0.000084500 -0.000101934 20 1 0.000135335 -0.000058361 -0.000106155 21 1 -0.000118403 -0.000006443 -0.000031297 22 1 0.000116637 -0.000202852 -0.000097209 23 6 -0.000490051 -0.001277578 -0.000046561 24 6 -0.000891459 -0.000143882 0.000291898 25 6 0.000917506 -0.001567459 0.000021277 26 6 0.000590327 0.000510224 0.001630638 27 1 -0.000377294 0.000206796 -0.000083213 28 8 -0.000762569 -0.000329116 -0.001199066 29 8 -0.000224199 0.000611996 -0.000000573 30 1 -0.000182897 0.000315124 -0.000070921 31 1 0.000114087 -0.000043773 -0.000269519 32 1 0.000403139 -0.000004343 -0.000078412 33 1 0.000274169 0.000204546 0.000047954 34 8 0.000539259 -0.000196803 -0.000249232 35 1 0.000051629 0.001559741 0.000286737 36 8 0.000126664 0.000326969 0.001042308 37 6 -0.000108642 -0.000207173 -0.000847722 38 1 -0.000173621 0.000001696 0.000206767 39 1 -0.000200574 0.000146899 0.000101169 40 1 0.000177051 0.000004468 0.000327041 41 1 0.000126958 0.000046366 -0.000151422 42 1 -0.000100367 0.000149564 -0.000178117 43 1 0.000289219 0.000544862 -0.000185366 44 1 0.000055391 0.000206866 0.000366861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625247 RMS 0.000603131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001872199 RMS 0.000335067 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 3 4 5 DE= -7.74D-05 DEPred=-1.83D-04 R= 4.23D-01 Trust test= 4.23D-01 RLast= 2.28D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00262 0.00464 0.00569 0.00750 0.00788 Eigenvalues --- 0.00937 0.01150 0.01216 0.01491 0.01782 Eigenvalues --- 0.01818 0.01921 0.02026 0.02297 0.02434 Eigenvalues --- 0.02628 0.02748 0.02779 0.02797 0.02800 Eigenvalues --- 0.02842 0.03086 0.03501 0.03876 0.04116 Eigenvalues --- 0.04237 0.04491 0.04677 0.04833 0.04992 Eigenvalues --- 0.05139 0.05267 0.05578 0.05734 0.05875 Eigenvalues --- 0.06281 0.06331 0.06726 0.07076 0.07510 Eigenvalues --- 0.07559 0.07733 0.07830 0.08260 0.08427 Eigenvalues --- 0.08811 0.08992 0.09225 0.09347 0.09471 Eigenvalues --- 0.10056 0.10102 0.10357 0.10672 0.11270 Eigenvalues --- 0.11607 0.13176 0.14256 0.15921 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16014 Eigenvalues --- 0.16131 0.16189 0.16405 0.17790 0.18262 Eigenvalues --- 0.19571 0.20712 0.21187 0.22563 0.23779 Eigenvalues --- 0.24391 0.24622 0.24996 0.25046 0.25124 Eigenvalues --- 0.25552 0.26774 0.26864 0.27223 0.27968 Eigenvalues --- 0.28181 0.28874 0.29319 0.29639 0.30531 Eigenvalues --- 0.31819 0.31889 0.31942 0.31959 0.31973 Eigenvalues --- 0.31974 0.31981 0.32007 0.32024 0.32033 Eigenvalues --- 0.32075 0.32086 0.32108 0.32124 0.32171 Eigenvalues --- 0.32247 0.32278 0.32776 0.33356 0.33549 Eigenvalues --- 0.35298 0.36270 0.37081 0.37443 0.43233 Eigenvalues --- 0.43658 0.45854 0.46700 0.49902 0.50165 Eigenvalues --- 0.54914 0.55386 0.55863 0.59674 0.60931 Eigenvalues --- 0.99384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.92571850D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59582 0.57793 -0.17375 Iteration 1 RMS(Cart)= 0.00811544 RMS(Int)= 0.00004086 Iteration 2 RMS(Cart)= 0.00004551 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86374 0.00010 0.00083 -0.00035 0.00050 2.86424 R2 2.92861 0.00017 -0.00063 0.00129 0.00066 2.92927 R3 2.07670 0.00064 -0.00019 0.00168 0.00149 2.07818 R4 2.07254 -0.00026 -0.00008 -0.00021 -0.00030 2.07225 R5 2.64729 -0.00141 0.00023 -0.00238 -0.00215 2.64514 R6 2.62797 -0.00157 -0.00069 -0.00107 -0.00176 2.62622 R7 2.65400 -0.00134 -0.00030 -0.00162 -0.00192 2.65209 R8 2.05507 -0.00002 -0.00015 0.00038 0.00023 2.05530 R9 2.66238 -0.00187 -0.00024 -0.00229 -0.00253 2.65985 R10 2.04924 0.00003 -0.00019 0.00055 0.00036 2.04960 R11 2.64673 -0.00113 -0.00076 -0.00080 -0.00157 2.64517 R12 2.57145 0.00087 0.00069 0.00037 0.00106 2.57251 R13 2.61920 -0.00145 -0.00025 -0.00183 -0.00209 2.61711 R14 2.59810 0.00017 0.00137 -0.00166 -0.00028 2.59782 R15 2.86390 0.00019 0.00065 -0.00026 0.00039 2.86429 R16 2.91229 0.00029 0.00030 -0.00014 0.00016 2.91245 R17 2.95072 -0.00027 0.00066 -0.00242 -0.00177 2.94895 R18 2.93515 0.00020 0.00055 -0.00016 0.00039 2.93554 R19 2.94419 0.00025 0.00087 -0.00068 0.00017 2.94436 R20 2.91137 -0.00116 -0.00083 -0.00117 -0.00199 2.90938 R21 2.72710 -0.00065 -0.00048 -0.00067 -0.00115 2.72595 R22 2.08821 0.00006 -0.00049 0.00090 0.00041 2.08862 R23 2.79886 0.00013 0.00273 -0.00351 -0.00077 2.79809 R24 2.75343 0.00025 0.00102 -0.00130 -0.00026 2.75317 R25 2.73838 0.00037 0.00124 -0.00091 0.00033 2.73871 R26 2.91030 -0.00012 -0.00128 0.00082 -0.00047 2.90983 R27 2.07310 -0.00004 -0.00005 0.00021 0.00015 2.07326 R28 2.09310 -0.00035 -0.00061 0.00046 -0.00014 2.09296 R29 2.06750 -0.00010 -0.00004 0.00010 0.00006 2.06756 R30 2.06767 0.00049 0.00006 0.00115 0.00121 2.06888 R31 2.07085 0.00003 -0.00013 0.00043 0.00030 2.07116 R32 2.09741 0.00010 -0.00028 0.00061 0.00032 2.09773 R33 2.06980 0.00009 -0.00012 0.00056 0.00043 2.07023 R34 2.91377 0.00027 -0.00105 0.00191 0.00086 2.91463 R35 2.06665 0.00035 0.00005 0.00074 0.00080 2.06745 R36 2.07050 0.00002 -0.00011 0.00043 0.00032 2.07083 R37 2.86971 0.00019 0.00045 -0.00040 0.00005 2.86976 R38 2.07477 0.00012 0.00012 0.00027 0.00039 2.07515 R39 2.06643 -0.00002 0.00006 0.00013 0.00019 2.06661 R40 2.92994 -0.00071 -0.00054 -0.00112 -0.00166 2.92828 R41 2.28963 0.00036 0.00032 -0.00018 0.00014 2.28978 R42 2.06803 0.00029 0.00010 0.00070 0.00081 2.06883 R43 2.75191 -0.00117 -0.00237 0.00104 -0.00133 2.75058 R44 1.82991 -0.00120 -0.00043 -0.00094 -0.00137 1.82855 R45 2.67998 -0.00037 -0.00034 -0.00016 -0.00050 2.67948 R46 2.07636 -0.00009 -0.00006 0.00010 0.00004 2.07640 R47 2.07566 -0.00004 -0.00009 0.00024 0.00015 2.07581 R48 2.06160 0.00025 0.00009 0.00063 0.00072 2.06232 A1 1.94470 -0.00012 -0.00050 -0.00125 -0.00176 1.94294 A2 1.91314 0.00004 0.00082 -0.00056 0.00026 1.91340 A3 1.94671 -0.00019 -0.00068 -0.00089 -0.00157 1.94515 A4 1.92009 0.00014 0.00021 0.00114 0.00135 1.92144 A5 1.88486 0.00020 -0.00065 0.00273 0.00208 1.88694 A6 1.85195 -0.00006 0.00085 -0.00109 -0.00024 1.85171 A7 2.19686 -0.00037 -0.00023 -0.00055 -0.00078 2.19608 A8 2.05521 0.00033 0.00071 0.00030 0.00101 2.05622 A9 2.02493 0.00005 -0.00028 0.00031 0.00003 2.02495 A10 2.11283 -0.00006 -0.00001 -0.00022 -0.00023 2.11260 A11 2.09969 -0.00017 -0.00025 -0.00048 -0.00073 2.09895 A12 2.07059 0.00024 0.00026 0.00069 0.00094 2.07153 A13 2.12907 0.00004 0.00000 0.00034 0.00034 2.12941 A14 2.07119 -0.00021 -0.00007 -0.00104 -0.00111 2.07008 A15 2.08209 0.00018 0.00006 0.00068 0.00074 2.08283 A16 2.02977 0.00009 0.00007 0.00004 0.00011 2.02988 A17 2.19970 -0.00009 -0.00006 -0.00022 -0.00028 2.19942 A18 2.05354 0.00000 0.00000 0.00016 0.00016 2.05370 A19 2.10798 -0.00014 0.00002 -0.00032 -0.00031 2.10767 A20 2.21274 0.00005 0.00068 0.00002 0.00070 2.21344 A21 1.96176 0.00009 -0.00075 0.00026 -0.00049 1.96127 A22 2.15466 0.00005 0.00045 -0.00013 0.00032 2.15499 A23 2.23918 -0.00004 -0.00040 0.00010 -0.00030 2.23888 A24 1.88716 0.00000 0.00000 0.00002 0.00002 1.88718 A25 1.88291 0.00004 -0.00245 0.00070 -0.00175 1.88116 A26 1.95177 -0.00023 -0.00269 0.00177 -0.00094 1.95084 A27 1.70648 -0.00011 -0.00129 -0.00054 -0.00183 1.70465 A28 1.90925 0.00025 0.00436 -0.00156 0.00279 1.91204 A29 2.07003 0.00002 0.00009 0.00132 0.00143 2.07147 A30 1.93417 -0.00004 0.00074 -0.00127 -0.00049 1.93368 A31 1.83613 -0.00038 -0.00073 0.00006 -0.00064 1.83548 A32 1.94888 0.00007 -0.00183 -0.00065 -0.00248 1.94640 A33 1.92059 0.00044 0.00406 -0.00044 0.00363 1.92422 A34 1.98332 0.00034 -0.00133 0.00109 -0.00023 1.98309 A35 1.93585 0.00023 0.00356 -0.00154 0.00202 1.93787 A36 1.84065 -0.00066 -0.00339 0.00137 -0.00203 1.83862 A37 1.97186 -0.00035 -0.00282 -0.00160 -0.00443 1.96743 A38 1.89636 0.00005 0.00057 -0.00057 0.00001 1.89637 A39 1.86843 -0.00020 -0.00282 0.00305 0.00023 1.86865 A40 1.85843 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0.00252 0.70302 D58 -1.33733 0.00047 0.00772 -0.00345 0.00427 -1.33306 D59 -1.62522 0.00011 0.00087 0.00631 0.00721 -1.61801 D60 0.52261 -0.00015 -0.00278 0.00831 0.00553 0.52814 D61 2.55648 -0.00017 -0.00282 0.00706 0.00425 2.56073 D62 0.45958 0.00018 -0.00104 0.00728 0.00628 0.46586 D63 2.60742 -0.00007 -0.00469 0.00927 0.00459 2.61201 D64 -1.64190 -0.00009 -0.00473 0.00802 0.00332 -1.63859 D65 2.77386 0.00038 0.00344 0.00671 0.01016 2.78403 D66 -1.36149 0.00013 -0.00022 0.00870 0.00848 -1.35301 D67 0.67238 0.00011 -0.00026 0.00746 0.00721 0.67958 D68 1.51519 0.00012 -0.00326 -0.00331 -0.00657 1.50862 D69 -2.59776 0.00000 -0.00419 -0.00350 -0.00770 -2.60545 D70 -0.57235 0.00001 -0.00356 -0.00216 -0.00572 -0.57806 D71 -0.49728 0.00014 0.00052 -0.00434 -0.00382 -0.50110 D72 1.67297 0.00001 -0.00041 -0.00454 -0.00495 1.66802 D73 -2.58481 0.00002 0.00022 -0.00319 -0.00297 -2.58778 D74 -2.72662 -0.00020 -0.00667 -0.00203 -0.00870 -2.73532 D75 -0.55638 -0.00033 -0.00760 -0.00222 -0.00982 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0.00371 0.00533 0.00904 -1.58838 D148 2.64413 0.00018 0.00425 0.00350 0.00775 2.65188 D149 -1.08828 -0.00009 -0.00216 0.00240 0.00024 -1.08804 D150 1.04449 0.00012 -0.00180 0.00361 0.00181 1.04630 D151 3.11992 0.00001 -0.00189 0.00287 0.00098 3.12090 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.059379 0.001800 NO RMS Displacement 0.008116 0.001200 NO Predicted change in Energy=-1.065156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002965 0.072139 -0.045721 2 6 0 0.062566 -0.006984 1.466730 3 6 0 1.228617 -0.026119 2.240846 4 6 0 1.169965 0.065152 3.640071 5 6 0 -0.046972 0.237184 4.326089 6 6 0 -1.203122 0.276388 3.537982 7 6 0 -1.133648 0.083051 2.168391 8 6 0 -2.546301 0.088856 1.619048 9 6 0 -2.497510 0.691129 0.201233 10 6 0 -1.439212 -0.157057 -0.565729 11 1 0 -1.488909 0.162591 -1.622577 12 7 0 -1.713868 -1.608181 -0.459741 13 6 0 -2.936367 -2.048172 0.199431 14 6 0 -3.148450 -1.349386 1.555067 15 1 0 -2.707914 -1.943770 2.361107 16 1 0 -4.225459 -1.292680 1.743301 17 1 0 -2.843024 -3.129759 0.357946 18 1 0 -3.836722 -1.917501 -0.432189 19 6 0 -1.424678 -2.339662 -1.676978 20 1 0 -1.416737 -3.415974 -1.470273 21 1 0 -2.158425 -2.158436 -2.490015 22 1 0 -0.434621 -2.066079 -2.057904 23 6 0 -2.173491 2.195784 0.237626 24 6 0 -3.207658 2.928201 1.116792 25 6 0 -3.119122 2.447238 2.554503 26 6 0 -3.207925 0.913534 2.757150 27 1 0 -4.256568 0.647332 2.924571 28 8 0 -2.481920 0.546404 3.964105 29 8 0 -2.986050 3.194888 3.498710 30 1 0 -4.210088 2.713820 0.723025 31 1 0 -3.057619 4.011452 1.111514 32 1 0 -1.168977 2.375488 0.632079 33 1 0 -2.209604 2.587439 -0.785190 34 8 0 -3.792411 0.594579 -0.427060 35 1 0 -3.725972 0.010544 -1.195688 36 8 0 -0.193143 0.390141 5.670861 37 6 0 0.980362 0.424781 6.465963 38 1 0 1.540776 -0.518136 6.401425 39 1 0 1.639399 1.254538 6.176465 40 1 0 0.639823 0.573509 7.492081 41 1 0 2.097821 0.042901 4.201278 42 1 0 2.202818 -0.098236 1.762683 43 1 0 0.373487 1.052371 -0.379276 44 1 0 0.656373 -0.674710 -0.512384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515691 0.000000 3 C 2.596202 1.399749 0.000000 4 C 3.866134 2.440276 1.403424 0.000000 5 C 4.375209 2.871855 2.458595 1.407534 0.000000 6 C 3.786725 2.443839 2.772621 2.384656 1.399761 7 C 2.488834 1.389734 2.365896 2.733642 2.420802 8 C 3.044748 2.615066 3.827513 4.230334 3.687372 9 C 2.587762 2.939869 4.307956 5.066342 4.819298 10 C 1.550101 2.531550 3.874444 4.954385 5.101337 11 H 2.172636 3.461163 4.727219 5.896997 6.121386 12 N 2.437705 3.070967 4.295848 5.284411 5.393337 13 C 3.632560 3.842668 5.059957 5.759002 5.531795 14 C 3.809812 3.481446 4.623855 4.999686 4.451396 15 H 4.147960 3.496656 4.380424 4.550765 3.962111 16 H 4.789874 4.485160 5.621269 5.878099 5.145000 17 H 4.302877 4.407219 5.454920 6.089654 5.907653 18 H 4.341799 4.739242 6.031592 6.751380 6.453377 19 C 3.242830 4.187623 5.267049 6.386416 6.676453 20 H 4.026392 4.736617 5.679914 6.702603 6.987104 21 H 3.952423 5.021691 6.196763 7.321235 7.527051 22 H 2.968559 4.112191 5.040541 6.291563 6.797842 23 C 3.054033 3.370880 4.530351 5.224454 5.007367 24 C 4.451587 4.408189 5.447205 5.807544 5.247008 25 C 4.706345 4.162882 5.011856 5.024844 4.178631 26 C 4.344404 3.634370 4.564255 4.545902 3.593138 27 H 5.224662 4.605251 5.568506 5.504374 4.455689 28 O 4.741126 3.607981 4.131039 3.697684 2.481052 29 O 5.590059 4.865694 5.451652 5.204583 4.250969 30 H 5.031825 5.119710 6.276189 6.668550 6.037161 31 H 5.120992 5.099957 5.995764 6.311842 5.800223 32 H 2.671755 2.808827 3.755569 4.456042 4.413269 33 H 3.430599 4.118850 5.273419 6.112803 6.027093 34 O 3.850096 4.336953 5.719590 6.437936 6.062051 35 H 3.902716 4.630529 6.029848 6.881697 6.639008 36 O 5.728777 4.230581 3.736265 2.467345 1.361314 37 C 6.594064 5.101088 4.256354 2.854986 2.381106 38 H 6.654245 5.176640 4.201184 2.846543 2.720014 39 H 6.541527 5.124397 4.159077 2.840476 2.702360 40 H 7.581254 6.080711 5.318054 3.921410 3.257040 41 H 4.735638 3.409179 2.145593 1.084603 2.157188 42 H 2.852842 2.162544 1.087617 2.148969 3.427114 43 H 1.099727 2.150962 2.959633 4.214751 4.793930 44 H 1.096586 2.171487 2.885898 4.249006 4.973637 6 7 8 9 10 6 C 0.000000 7 C 1.384914 0.000000 8 C 2.349810 1.515717 0.000000 9 C 3.602963 2.469734 1.541204 0.000000 10 C 4.133286 2.761599 2.461578 1.558091 0.000000 11 H 5.169719 3.808408 3.410520 2.150096 1.105248 12 N 4.449073 3.178679 2.809669 2.517501 1.480686 13 C 4.421950 3.415949 2.595063 2.774233 2.530466 14 C 3.218601 2.547050 1.560517 2.533829 2.973368 15 H 2.928913 2.573607 2.169870 3.413504 3.656270 16 H 3.849334 3.410664 2.177993 3.049471 3.792681 17 H 4.940014 4.064704 3.469568 3.839677 3.414794 18 H 5.245117 4.251098 3.146145 2.999944 2.977424 19 C 5.838545 4.554239 4.244941 3.723485 2.449255 20 H 6.225896 5.056005 4.806625 4.564022 3.382195 21 H 6.570976 5.270216 4.699486 3.934186 2.868042 22 H 6.114874 4.792595 4.756355 4.118423 2.623005 23 C 3.939295 3.045121 2.546853 1.539578 2.592375 24 C 4.112474 3.674542 2.958299 2.519335 3.934094 25 C 3.057920 3.111361 2.600993 3.001366 4.397761 26 C 2.243856 2.310620 1.553422 2.662116 3.913571 27 H 3.136463 3.262338 2.222903 3.242340 4.557052 28 O 1.374705 2.292842 2.390144 3.765686 4.701222 29 O 3.420236 3.858065 3.657040 4.169032 5.490710 30 H 4.786115 4.298198 3.234421 2.701197 4.192919 31 H 4.824688 4.500110 3.988207 3.488105 4.775862 32 H 3.584921 2.759849 2.846017 2.188080 2.814525 33 H 5.004377 4.019115 3.483769 2.156830 2.859008 34 O 4.746285 3.750606 2.448490 1.442512 2.474214 35 H 5.370575 4.247638 3.052949 1.980834 2.377858 36 O 2.362662 3.639527 4.695244 5.942855 6.383351 37 C 3.655501 4.801556 6.003564 7.170311 7.459059 38 H 4.044694 5.043070 6.320109 7.497497 7.586300 39 H 3.999787 5.012667 6.296741 7.289365 7.545040 40 H 4.372599 5.632710 6.699163 7.938082 8.353706 41 H 3.375011 3.817936 5.313933 6.126795 5.939270 42 H 3.859075 3.365928 4.754973 5.015407 4.323118 43 H 4.293338 3.114745 3.666990 2.951289 2.187088 44 H 4.557167 3.311333 3.922136 3.510234 2.159233 11 12 13 14 15 11 H 0.000000 12 N 2.130359 0.000000 13 C 3.209723 1.456916 0.000000 14 C 3.890703 2.486856 1.539815 0.000000 15 H 4.668240 3.009639 2.176220 1.094104 0.000000 16 H 4.575549 3.355745 2.148502 1.094805 1.763107 17 H 4.073778 2.063687 1.097119 2.167052 2.331840 18 H 3.355001 2.145448 1.107545 2.178454 3.012872 19 C 2.503668 1.449262 2.427155 3.794490 4.255532 20 H 3.582531 2.092265 2.639710 4.052443 4.302789 21 H 2.566684 2.149982 2.801869 4.242334 4.886860 22 H 2.503598 2.097682 3.369661 4.575159 4.970963 23 C 2.839522 3.894576 4.312145 3.905691 4.683020 24 C 4.255213 5.029476 5.067488 4.300388 5.053134 25 C 5.032416 5.244696 5.078235 3.926077 4.414458 26 C 4.764551 4.351970 3.922674 2.563073 2.927635 27 H 5.345228 4.796481 4.054017 2.662770 3.070770 28 O 5.687214 4.980216 4.594683 3.137155 2.970124 29 O 6.137087 6.352736 6.194948 4.945153 5.270417 30 H 4.406294 5.129302 4.957124 4.281239 5.160715 31 H 4.974921 5.987887 6.129081 5.379923 6.094952 32 H 3.175334 4.166365 4.783264 4.317974 4.900392 33 H 2.664678 4.237323 4.794429 4.675128 5.538895 34 O 2.630969 3.028789 2.847707 2.850003 3.923420 35 H 2.282499 2.685229 2.609242 3.122434 4.184086 36 O 7.411142 6.624966 6.588414 5.357196 4.767146 37 C 8.461118 7.704361 7.792668 6.656699 6.005268 38 H 8.603894 7.671800 7.800677 6.794631 6.033902 39 H 8.473708 7.967358 8.220126 7.145714 6.609482 40 H 9.368956 8.575028 8.534933 7.300456 6.623513 41 H 6.840778 6.243408 6.762427 6.038563 5.516174 42 H 5.015662 4.749688 5.714651 5.499504 5.280094 43 H 2.409569 3.382611 4.572023 4.681255 5.097213 44 H 2.556528 2.547976 3.911631 4.382489 4.602813 16 17 18 19 20 16 H 0.000000 17 H 2.684249 0.000000 18 H 2.296579 1.755368 0.000000 19 C 4.543000 2.603243 2.746939 0.000000 20 H 4.767007 2.336364 3.029747 1.096010 0.000000 21 H 4.789898 3.085940 2.666342 1.110070 1.780835 22 H 5.423814 3.573255 3.773502 1.095520 1.769767 23 C 4.318218 5.368813 4.487104 4.979628 5.914509 24 C 4.386828 6.116182 5.126001 6.223708 7.081585 25 C 3.983593 6.000332 5.337249 6.609915 7.312605 26 C 2.632611 4.715671 4.310688 5.781414 6.310634 27 H 2.271565 4.780385 4.245288 6.173814 6.624933 28 O 3.369588 5.162262 5.218593 6.424091 6.809369 29 O 4.975526 7.063003 6.504777 7.736722 8.417661 30 H 4.134396 6.012450 4.787802 6.249495 7.084330 31 H 5.467798 7.184066 6.175962 7.125927 8.032731 32 H 4.902280 5.760670 5.165199 5.256402 6.166222 33 H 5.050966 5.864668 4.802771 5.068305 6.094173 34 O 2.908564 3.922788 2.512477 3.972181 4.776678 35 H 3.253542 3.613154 2.076669 3.324313 4.141133 36 O 5.875133 6.902074 7.473159 7.934686 8.184100 37 C 7.235591 8.034980 8.733560 8.929381 9.136811 38 H 7.453020 7.909610 8.807610 8.796163 8.894267 39 H 7.780605 8.553908 9.150084 9.164247 9.467114 40 H 7.759001 8.760154 9.436028 9.839734 10.023432 41 H 6.914426 7.017757 7.780166 7.255239 7.515479 42 H 6.538335 6.051772 6.678566 5.478503 5.878824 43 H 5.581657 5.327255 5.152552 4.052569 4.935714 44 H 5.413158 4.362398 4.662495 2.908456 3.567893 21 22 23 24 25 21 H 0.000000 22 H 1.779536 0.000000 23 C 5.138043 5.143599 0.000000 24 C 6.323276 6.535385 1.542358 0.000000 25 C 6.897995 6.989340 2.515028 1.518611 0.000000 26 C 6.170186 6.305082 3.010352 2.598011 1.549580 27 H 6.449207 6.840682 3.735851 3.093645 2.161110 28 O 7.005460 6.876125 4.086836 3.782439 2.450749 29 O 8.075139 8.066196 3.506155 2.407024 1.211699 30 H 6.186422 6.695905 2.156780 1.098124 2.148391 31 H 7.200492 7.339054 2.200458 1.093606 2.129030 32 H 5.593116 5.244312 1.094046 2.167178 2.739330 33 H 5.043053 5.140583 1.095834 2.174803 3.464164 34 O 3.808515 4.584049 2.372038 2.858531 3.574267 35 H 2.972703 3.986072 3.039714 3.758847 4.513278 36 O 8.772541 8.113270 6.058231 6.022342 4.743910 37 C 9.835371 8.992378 7.202459 7.240183 6.016279 38 H 9.768950 8.823751 7.691135 7.896342 6.731040 39 H 10.058814 9.117725 7.119964 7.203847 6.097922 40 H 10.720819 9.966146 7.948183 7.809737 6.482298 41 H 8.230122 7.073784 6.212048 6.781380 5.975716 42 H 6.430421 5.042359 5.171113 6.232957 5.952265 43 H 4.601639 3.632570 2.859206 4.310633 4.769804 44 H 3.746406 2.348363 4.100047 5.528645 5.779854 26 27 28 29 30 26 C 0.000000 27 H 1.094780 0.000000 28 O 1.455544 2.059173 0.000000 29 O 2.409090 2.904116 2.735910 0.000000 30 H 2.895345 3.019824 4.264839 3.071501 0.000000 31 H 3.511098 4.005241 4.524960 2.524006 1.778470 32 H 3.287940 4.216071 4.021413 3.491524 3.061224 33 H 4.043115 4.660086 5.176465 4.395869 2.508510 34 O 3.253083 3.384029 4.582798 4.777394 2.447106 35 H 4.087627 4.202804 5.334630 5.720568 3.350153 36 O 4.225230 4.911179 2.859359 4.514994 6.783540 37 C 5.615685 6.325853 4.273345 5.675429 8.072285 38 H 6.154721 6.859740 4.822433 6.534865 8.704149 39 H 5.941763 6.760617 4.730884 5.685957 8.129330 40 H 6.110675 6.696435 4.710905 5.997132 8.597829 41 H 5.567265 6.509498 4.613436 6.022819 7.682561 42 H 5.593638 6.605265 5.216185 6.386141 7.079118 43 H 4.762662 5.702355 5.222480 5.560183 4.998463 44 H 5.305202 6.139824 5.601692 6.658070 6.057294 31 32 33 34 35 31 H 0.000000 32 H 2.544250 0.000000 33 H 2.518815 1.771011 0.000000 34 O 3.818658 3.343025 2.570024 0.000000 35 H 4.666599 3.933436 3.017991 0.967626 0.000000 36 O 6.488973 5.503015 7.111599 7.083867 7.731395 37 C 7.605236 6.516065 8.211711 8.385818 9.001226 38 H 8.345392 7.000084 8.680864 8.735516 9.259281 39 H 7.437492 6.315356 8.065736 8.575934 9.202357 40 H 8.136471 7.319734 8.982670 9.075127 9.739324 41 H 7.202402 5.371415 7.063529 7.511370 7.940079 42 H 6.707142 4.332040 5.759686 6.420104 6.626790 43 H 4.769812 2.269949 3.032088 4.191248 4.307841 44 H 6.196039 3.734354 4.350846 4.627100 4.487920 36 37 38 39 40 36 O 0.000000 37 C 1.417921 0.000000 38 H 2.089298 1.098782 0.000000 39 H 2.088307 1.098470 1.789611 0.000000 40 H 2.011044 1.091332 1.786879 1.787120 0.000000 41 H 2.743859 2.554084 2.337886 2.362113 3.638226 42 H 4.610097 4.887616 4.704524 4.650690 5.976638 43 H 6.112591 6.900685 7.057405 6.679906 7.890405 44 H 6.331517 7.071857 6.971904 7.030579 8.101221 41 42 43 44 41 H 0.000000 42 H 2.444931 0.000000 43 H 4.997382 3.042751 0.000000 44 H 4.981099 2.810649 1.755150 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.184121 -1.520503 -1.578439 2 6 0 0.186030 -1.420653 -0.938099 3 6 0 1.319851 -2.151977 -1.310806 4 6 0 2.579112 -1.864577 -0.761932 5 6 0 2.775378 -0.800234 0.137960 6 6 0 1.636888 -0.063639 0.485233 7 6 0 0.386980 -0.426218 0.011680 8 6 0 -0.639843 0.498229 0.634922 9 6 0 -1.773785 0.700779 -0.389021 10 6 0 -2.245016 -0.735990 -0.764895 11 1 0 -3.149888 -0.615070 -1.387918 12 7 0 -2.558015 -1.545032 0.435070 13 6 0 -2.516729 -0.908667 1.745008 14 6 0 -1.226904 -0.093977 1.953962 15 1 0 -0.458707 -0.714330 2.425237 16 1 0 -1.451167 0.726521 2.643227 17 1 0 -2.565938 -1.710616 2.492087 18 1 0 -3.398407 -0.267278 1.939741 19 6 0 -3.700803 -2.418717 0.258806 20 1 0 -3.737625 -3.150725 1.073696 21 1 0 -4.672698 -1.882574 0.243752 22 1 0 -3.613700 -2.972080 -0.682665 23 6 0 -1.302489 1.531180 -1.596752 24 6 0 -0.745286 2.884593 -1.110267 25 6 0 0.483874 2.673116 -0.243882 26 6 0 0.310764 1.688361 0.939964 27 1 0 0.010534 2.260207 1.823931 28 8 0 1.595995 1.078861 1.248670 29 8 0 1.542945 3.226028 -0.446047 30 1 0 -1.523425 3.387133 -0.520497 31 1 0 -0.465754 3.536771 -1.942432 32 1 0 -0.530235 1.002992 -2.163830 33 1 0 -2.156403 1.697398 -2.263126 34 8 0 -2.848956 1.460610 0.200474 35 1 0 -3.640042 0.905002 0.242706 36 8 0 3.965498 -0.415297 0.675187 37 6 0 5.132364 -1.111480 0.269908 38 1 0 5.087167 -2.173411 0.548446 39 1 0 5.294089 -1.031191 -0.813620 40 1 0 5.960883 -0.634540 0.796302 41 1 0 3.430434 -2.458564 -1.076249 42 1 0 1.240587 -2.948850 -2.046755 43 1 0 -1.139261 -1.138034 -2.608539 44 1 0 -1.515786 -2.562895 -1.655360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4256392 0.2480964 0.1962808 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2149.0980233476 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.99D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000950 -0.000057 0.000637 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) = -1054.14955249 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0092 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 0.000146860 -0.000119159 -0.000401285 2 6 -0.000390288 0.000165265 0.000680683 3 6 -0.000069650 -0.000159780 0.000158424 4 6 -0.000620672 -0.000015488 0.000222906 5 6 0.000540160 0.000012046 -0.001346218 6 6 0.000674075 -0.000373491 -0.000155954 7 6 0.000903802 0.000204685 0.000384722 8 6 -0.000589278 -0.000051022 -0.000678292 9 6 -0.000088367 0.000810406 -0.000419311 10 6 -0.000356548 -0.001109538 0.000218193 11 1 -0.000035915 0.000087105 -0.000001519 12 7 0.000640019 0.000131197 0.000081299 13 6 -0.000152513 0.000195968 -0.000096446 14 6 0.000316210 0.000597734 0.000073319 15 1 -0.000107782 0.000011692 -0.000054395 16 1 -0.000084789 -0.000194707 0.000089554 17 1 -0.000023349 0.000055054 0.000073042 18 1 0.000077965 0.000161004 -0.000009399 19 6 -0.000130205 0.000058690 -0.000214959 20 1 0.000052949 0.000046643 -0.000025094 21 1 -0.000019401 -0.000022533 0.000045856 22 1 -0.000016522 -0.000085540 0.000039228 23 6 0.000045355 -0.000534556 -0.000062176 24 6 -0.000294014 -0.000016757 -0.000031061 25 6 -0.000083935 -0.000875568 -0.000004512 26 6 0.000546394 0.000227147 0.001180376 27 1 -0.000074804 0.000165100 -0.000030083 28 8 -0.001013224 -0.000135064 -0.000728585 29 8 0.000072454 0.000382937 0.000091211 30 1 0.000036018 0.000166910 0.000015941 31 1 0.000040400 -0.000092040 -0.000091502 32 1 -0.000021925 0.000215964 -0.000072052 33 1 0.000140010 0.000123474 0.000086936 34 8 0.000054112 -0.001272179 0.000714786 35 1 0.000148169 0.000761366 -0.000271246 36 8 0.000037680 0.000193393 0.000733949 37 6 -0.000088128 -0.000081130 -0.000460466 38 1 -0.000088134 0.000083394 0.000124900 39 1 -0.000104299 -0.000001142 0.000110476 40 1 0.000103463 -0.000007858 0.000070899 41 1 -0.000029835 0.000032935 -0.000123508 42 1 -0.000114808 0.000106869 -0.000053186 43 1 0.000040166 0.000052395 -0.000097275 44 1 -0.000017878 0.000098177 0.000231824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346218 RMS 0.000368209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838100 RMS 0.000150617 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 3 4 5 6 DE= -1.23D-04 DEPred=-1.07D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 1.4270D+00 2.2845D-01 Trust test= 1.16D+00 RLast= 7.62D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00241 0.00475 0.00560 0.00733 0.00752 Eigenvalues --- 0.00937 0.01059 0.01215 0.01491 0.01573 Eigenvalues --- 0.01807 0.01923 0.02026 0.02304 0.02442 Eigenvalues --- 0.02631 0.02732 0.02777 0.02795 0.02831 Eigenvalues --- 0.02889 0.03088 0.03483 0.03920 0.04127 Eigenvalues --- 0.04255 0.04475 0.04618 0.04834 0.04961 Eigenvalues --- 0.05231 0.05359 0.05588 0.05734 0.05880 Eigenvalues --- 0.06305 0.06508 0.06763 0.07072 0.07501 Eigenvalues --- 0.07622 0.07736 0.07993 0.08300 0.08403 Eigenvalues --- 0.08788 0.08976 0.09236 0.09452 0.09482 Eigenvalues --- 0.09972 0.10076 0.10562 0.10671 0.11269 Eigenvalues --- 0.11598 0.13364 0.14266 0.15888 0.15983 Eigenvalues --- 0.15995 0.15999 0.16000 0.16004 0.16033 Eigenvalues --- 0.16097 0.16190 0.16391 0.17772 0.18226 Eigenvalues --- 0.19710 0.20957 0.21186 0.22559 0.23752 Eigenvalues --- 0.24354 0.24619 0.24937 0.25002 0.25080 Eigenvalues --- 0.25539 0.26850 0.27081 0.27200 0.27982 Eigenvalues --- 0.28141 0.28838 0.29109 0.29612 0.30570 Eigenvalues --- 0.31814 0.31887 0.31938 0.31960 0.31972 Eigenvalues --- 0.31974 0.31980 0.32009 0.32022 0.32035 Eigenvalues --- 0.32074 0.32089 0.32107 0.32123 0.32201 Eigenvalues --- 0.32236 0.32380 0.32861 0.33375 0.33660 Eigenvalues --- 0.35315 0.36245 0.37324 0.37743 0.43161 Eigenvalues --- 0.43573 0.45741 0.47420 0.49625 0.50194 Eigenvalues --- 0.54762 0.55022 0.55836 0.59373 0.59993 Eigenvalues --- 0.99482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.97678505D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63311 -0.44763 -0.23827 0.05280 Iteration 1 RMS(Cart)= 0.00977441 RMS(Int)= 0.00030877 Iteration 2 RMS(Cart)= 0.00032896 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86424 0.00027 -0.00011 0.00056 0.00045 2.86469 R2 2.92927 0.00009 0.00064 -0.00037 0.00027 2.92953 R3 2.07818 0.00009 0.00099 -0.00009 0.00091 2.07909 R4 2.07225 -0.00018 -0.00009 -0.00009 -0.00018 2.07207 R5 2.64514 -0.00033 -0.00146 -0.00087 -0.00234 2.64281 R6 2.62622 -0.00056 -0.00070 -0.00049 -0.00119 2.62503 R7 2.65209 -0.00031 -0.00103 -0.00025 -0.00128 2.65081 R8 2.05530 -0.00009 0.00024 -0.00010 0.00013 2.05543 R9 2.65985 -0.00071 -0.00143 -0.00120 -0.00263 2.65723 R10 2.04960 -0.00009 0.00034 -0.00018 0.00016 2.04976 R11 2.64517 -0.00035 -0.00057 -0.00008 -0.00065 2.64451 R12 2.57251 0.00061 0.00027 0.00095 0.00122 2.57373 R13 2.61711 -0.00051 -0.00115 -0.00056 -0.00171 2.61540 R14 2.59782 0.00051 -0.00094 -0.00018 -0.00111 2.59670 R15 2.86429 0.00032 -0.00017 0.00016 -0.00003 2.86426 R16 2.91245 -0.00016 0.00000 -0.00056 -0.00057 2.91188 R17 2.94895 -0.00055 -0.00125 -0.00093 -0.00218 2.94677 R18 2.93554 0.00027 -0.00003 0.00104 0.00099 2.93653 R19 2.94436 0.00019 -0.00035 0.00117 0.00083 2.94520 R20 2.90938 -0.00021 -0.00082 -0.00002 -0.00082 2.90856 R21 2.72595 -0.00034 -0.00044 -0.00035 -0.00079 2.72516 R22 2.08862 0.00003 0.00054 0.00082 0.00136 2.08997 R23 2.79809 -0.00054 -0.00183 -0.00334 -0.00517 2.79292 R24 2.75317 0.00000 -0.00069 -0.00069 -0.00138 2.75179 R25 2.73871 0.00011 -0.00047 -0.00108 -0.00155 2.73716 R26 2.90983 -0.00009 0.00035 0.00037 0.00072 2.91055 R27 2.07326 -0.00005 0.00016 0.00020 0.00035 2.07361 R28 2.09296 -0.00003 0.00017 -0.00054 -0.00038 2.09258 R29 2.06756 -0.00009 0.00009 0.00003 0.00013 2.06768 R30 2.06888 0.00009 0.00069 -0.00023 0.00046 2.06934 R31 2.07116 -0.00005 0.00028 0.00008 0.00036 2.07152 R32 2.09773 -0.00002 0.00036 0.00019 0.00055 2.09828 R33 2.07023 -0.00005 0.00034 -0.00011 0.00023 2.07046 R34 2.91463 0.00010 0.00105 0.00081 0.00187 2.91650 R35 2.06745 -0.00001 0.00050 0.00019 0.00069 2.06813 R36 2.07083 -0.00004 0.00027 0.00001 0.00029 2.07111 R37 2.86976 0.00015 -0.00024 0.00002 -0.00022 2.86954 R38 2.07515 -0.00008 0.00020 -0.00036 -0.00017 2.07498 R39 2.06661 -0.00008 0.00011 -0.00018 -0.00006 2.06655 R40 2.92828 -0.00038 -0.00071 -0.00109 -0.00181 2.92647 R41 2.28978 0.00032 -0.00009 0.00008 -0.00002 2.28976 R42 2.06883 0.00002 0.00045 -0.00011 0.00034 2.06917 R43 2.75058 -0.00084 0.00046 -0.00083 -0.00038 2.75020 R44 1.82855 -0.00024 -0.00063 -0.00010 -0.00073 1.82782 R45 2.67948 -0.00023 -0.00011 -0.00020 -0.00031 2.67917 R46 2.07640 -0.00012 0.00008 -0.00022 -0.00014 2.07626 R47 2.07581 -0.00010 0.00016 -0.00016 0.00000 2.07581 R48 2.06232 0.00003 0.00041 0.00008 0.00049 2.06280 A1 1.94294 -0.00011 -0.00087 -0.00025 -0.00113 1.94182 A2 1.91340 0.00005 -0.00025 0.00080 0.00054 1.91394 A3 1.94515 -0.00006 -0.00054 -0.00053 -0.00106 1.94409 A4 1.92144 0.00005 0.00068 -0.00093 -0.00025 1.92119 A5 1.88694 0.00010 0.00160 0.00121 0.00281 1.88976 A6 1.85171 -0.00002 -0.00056 -0.00032 -0.00089 1.85082 A7 2.19608 -0.00012 -0.00035 -0.00016 -0.00050 2.19558 A8 2.05622 0.00016 0.00027 0.00039 0.00065 2.05687 A9 2.02495 -0.00003 0.00015 0.00005 0.00019 2.02515 A10 2.11260 -0.00004 -0.00013 -0.00008 -0.00022 2.11238 A11 2.09895 -0.00008 -0.00031 -0.00037 -0.00068 2.09827 A12 2.07153 0.00012 0.00043 0.00044 0.00087 2.07240 A13 2.12941 -0.00002 0.00023 0.00010 0.00033 2.12974 A14 2.07008 -0.00008 -0.00065 -0.00063 -0.00128 2.06880 A15 2.08283 0.00010 0.00041 0.00054 0.00095 2.08378 A16 2.02988 0.00009 0.00001 0.00024 0.00024 2.03012 A17 2.19942 0.00000 -0.00012 0.00038 0.00026 2.19969 A18 2.05370 -0.00009 0.00010 -0.00062 -0.00052 2.05318 A19 2.10767 -0.00009 -0.00019 -0.00035 -0.00055 2.10713 A20 2.21344 0.00012 0.00006 0.00011 0.00018 2.21362 A21 1.96127 -0.00004 0.00010 0.00021 0.00032 1.96159 A22 2.15499 0.00010 -0.00003 0.00025 0.00023 2.15522 A23 2.23888 -0.00004 0.00000 0.00000 0.00000 2.23888 A24 1.88718 -0.00006 0.00003 -0.00018 -0.00016 1.88703 A25 1.88116 0.00000 -0.00001 -0.00009 -0.00010 1.88106 A26 1.95084 0.00006 0.00068 0.00098 0.00167 1.95251 A27 1.70465 -0.00004 -0.00056 -0.00125 -0.00181 1.70284 A28 1.91204 -0.00006 -0.00019 -0.00077 -0.00097 1.91107 A29 2.07147 0.00016 0.00074 0.00090 0.00163 2.07309 A30 1.93368 -0.00011 -0.00058 0.00030 -0.00028 1.93340 A31 1.83548 0.00003 -0.00005 -0.00018 -0.00025 1.83523 A32 1.94640 -0.00005 -0.00074 -0.00052 -0.00126 1.94514 A33 1.92422 -0.00016 0.00040 -0.00492 -0.00452 1.91970 A34 1.98309 0.00008 0.00043 0.00214 0.00258 1.98567 A35 1.93787 -0.00007 -0.00036 -0.00121 -0.00159 1.93628 A36 1.83862 0.00016 0.00033 0.00430 0.00464 1.84325 A37 1.96743 -0.00012 -0.00154 -0.00010 -0.00164 1.96579 A38 1.89637 0.00004 -0.00032 -0.00140 -0.00172 1.89464 A39 1.86865 0.00009 0.00131 0.00037 0.00168 1.87033 A40 1.85741 -0.00001 -0.00063 -0.00074 -0.00137 1.85604 A41 1.95226 0.00006 0.00072 0.00066 0.00138 1.95364 A42 1.92148 -0.00007 0.00044 0.00119 0.00163 1.92311 A43 2.07602 -0.00024 0.00099 0.00017 0.00114 2.07716 A44 1.97960 0.00010 0.00116 0.00100 0.00217 1.98178 A45 1.97688 0.00004 0.00046 -0.00026 0.00020 1.97709 A46 1.95718 0.00017 0.00136 0.00082 0.00217 1.95936 A47 1.86681 -0.00006 -0.00024 0.00081 0.00058 1.86738 A48 1.96977 -0.00005 0.00040 -0.00212 -0.00172 1.96805 A49 1.90912 -0.00011 -0.00072 0.00015 -0.00057 1.90855 A50 1.91407 -0.00005 -0.00080 -0.00147 -0.00227 1.91179 A51 1.84198 0.00009 -0.00012 0.00201 0.00189 1.84387 A52 1.98363 -0.00004 0.00017 0.00024 0.00040 1.98402 A53 1.89138 0.00011 -0.00047 0.00114 0.00067 1.89205 A54 1.90160 0.00004 -0.00025 -0.00032 -0.00057 1.90104 A55 1.92474 -0.00005 0.00077 0.00100 0.00179 1.92652 A56 1.88638 0.00001 0.00009 -0.00150 -0.00142 1.88495 A57 1.87295 -0.00007 -0.00033 -0.00065 -0.00098 1.87196 A58 1.91633 0.00002 0.00048 0.00060 0.00108 1.91741 A59 1.98326 -0.00004 -0.00008 -0.00007 -0.00015 1.98311 A60 1.92446 0.00004 0.00111 0.00001 0.00112 1.92557 A61 1.87889 0.00000 -0.00053 -0.00036 -0.00090 1.87800 A62 1.87997 -0.00007 -0.00088 -0.00042 -0.00130 1.87867 A63 1.87750 0.00004 -0.00020 0.00021 0.00001 1.87751 A64 1.91395 -0.00003 -0.00030 -0.00069 -0.00102 1.91293 A65 1.94152 0.00013 -0.00070 0.00168 0.00098 1.94250 A66 1.89684 0.00009 0.00092 0.00169 0.00262 1.89946 A67 1.90935 -0.00006 0.00033 -0.00140 -0.00106 1.90829 A68 1.91794 -0.00003 0.00055 -0.00012 0.00045 1.91839 A69 1.88396 -0.00010 -0.00079 -0.00115 -0.00195 1.88201 A70 1.92854 0.00000 -0.00236 -0.00382 -0.00625 1.92228 A71 1.89123 0.00011 0.00033 -0.00016 0.00020 1.89143 A72 1.95587 -0.00014 -0.00119 -0.00119 -0.00236 1.95351 A73 1.90802 0.00002 0.00180 0.00339 0.00520 1.91322 A74 1.88629 0.00005 0.00124 0.00107 0.00232 1.88861 A75 1.89324 -0.00004 0.00030 0.00092 0.00120 1.89444 A76 2.01965 0.00003 -0.00130 -0.00249 -0.00389 2.01576 A77 2.15162 -0.00029 0.00016 0.00001 0.00021 2.15183 A78 2.11191 0.00027 0.00116 0.00247 0.00367 2.11558 A79 1.98802 -0.00014 -0.00148 -0.00199 -0.00353 1.98449 A80 1.97243 0.00008 0.00073 0.00038 0.00112 1.97354 A81 1.83503 -0.00002 -0.00084 -0.00046 -0.00129 1.83374 A82 1.89184 -0.00005 0.00041 0.00069 0.00111 1.89295 A83 1.90657 0.00016 0.00042 0.00115 0.00160 1.90817 A84 1.86463 -0.00002 0.00088 0.00039 0.00127 1.86590 A85 1.83019 0.00013 -0.00027 -0.00102 -0.00131 1.82888 A86 1.90154 0.00002 -0.00040 -0.00076 -0.00115 1.90038 A87 2.05762 -0.00012 -0.00048 0.00015 -0.00033 2.05729 A88 1.94788 0.00006 -0.00008 0.00020 0.00012 1.94800 A89 1.94680 0.00001 -0.00052 0.00030 -0.00022 1.94658 A90 1.84660 0.00012 0.00049 0.00020 0.00069 1.84730 A91 1.90365 0.00006 0.00092 0.00058 0.00150 1.90515 A92 1.90850 -0.00015 -0.00046 -0.00069 -0.00115 1.90735 A93 1.90929 -0.00012 -0.00039 -0.00067 -0.00105 1.90824 D1 2.98213 -0.00008 -0.00341 -0.00138 -0.00479 2.97734 D2 -0.28141 -0.00005 -0.00274 0.00161 -0.00114 -0.28255 D3 -1.17081 -0.00006 -0.00330 -0.00218 -0.00548 -1.17629 D4 1.84883 -0.00002 -0.00264 0.00081 -0.00183 1.84700 D5 0.87389 -0.00009 -0.00448 -0.00239 -0.00687 0.86702 D6 -2.38965 -0.00006 -0.00381 0.00059 -0.00322 -2.39287 D7 0.83525 0.00002 0.00371 -0.00073 0.00298 0.83823 D8 2.88955 -0.00004 0.00180 -0.00262 -0.00082 2.88873 D9 -1.31885 -0.00004 0.00288 -0.00176 0.00111 -1.31773 D10 -1.29033 0.00000 0.00415 -0.00093 0.00321 -1.28712 D11 0.76397 -0.00006 0.00224 -0.00282 -0.00058 0.76339 D12 2.83876 -0.00007 0.00331 -0.00196 0.00135 2.84011 D13 2.97731 -0.00005 0.00356 -0.00073 0.00283 2.98013 D14 -1.25158 -0.00011 0.00165 -0.00262 -0.00097 -1.25255 D15 0.82321 -0.00012 0.00273 -0.00176 0.00097 0.82418 D16 3.00280 0.00006 0.00000 0.00180 0.00179 3.00460 D17 -0.12340 0.00010 0.00091 0.00321 0.00412 -0.11928 D18 -0.01877 0.00001 -0.00067 -0.00116 -0.00183 -0.02060 D19 3.13821 0.00005 0.00025 0.00025 0.00050 3.13871 D20 -2.92295 -0.00009 -0.00036 -0.00333 -0.00369 -2.92665 D21 0.13989 -0.00008 -0.00026 -0.00200 -0.00226 0.13763 D22 0.10866 -0.00007 0.00020 -0.00066 -0.00045 0.10821 D23 -3.11168 -0.00005 0.00031 0.00067 0.00098 -3.11070 D24 -0.04865 0.00002 0.00071 0.00142 0.00213 -0.04651 D25 3.13784 0.00004 0.00090 0.00132 0.00222 3.14006 D26 3.07779 -0.00002 -0.00019 0.00002 -0.00017 3.07762 D27 -0.01890 0.00000 -0.00001 -0.00008 -0.00008 -0.01899 D28 0.02909 0.00001 -0.00025 0.00019 -0.00006 0.02904 D29 -3.09144 0.00002 0.00051 -0.00002 0.00050 -3.09094 D30 3.12547 -0.00001 -0.00046 0.00026 -0.00020 3.12527 D31 0.00494 -0.00001 0.00030 0.00005 0.00035 0.00529 D32 0.05732 -0.00008 -0.00022 -0.00200 -0.00222 0.05510 D33 -3.03803 0.00000 0.00055 -0.00135 -0.00079 -3.03882 D34 -3.10351 -0.00008 -0.00091 -0.00180 -0.00272 -3.10622 D35 0.08433 -0.00001 -0.00015 -0.00115 -0.00128 0.08304 D36 0.03788 -0.00002 -0.00195 -0.00265 -0.00459 0.03329 D37 -3.08239 -0.00002 -0.00118 -0.00287 -0.00404 -3.08644 D38 -0.13188 0.00011 0.00026 0.00234 0.00260 -0.12928 D39 3.07474 0.00010 0.00018 0.00124 0.00141 3.07616 D40 2.96969 0.00005 -0.00040 0.00177 0.00136 2.97105 D41 -0.10688 0.00004 -0.00049 0.00067 0.00017 -0.10670 D42 2.81242 -0.00020 -0.00171 -0.00368 -0.00539 2.80704 D43 -0.28620 -0.00013 -0.00099 -0.00306 -0.00403 -0.29023 D44 -0.50113 0.00008 0.00210 0.00075 0.00284 -0.49828 D45 1.60087 0.00004 0.00227 0.00033 0.00259 1.60347 D46 -2.65649 -0.00008 0.00155 0.00037 0.00192 -2.65456 D47 2.57136 0.00010 0.00219 0.00193 0.00411 2.57547 D48 -1.60982 0.00006 0.00235 0.00151 0.00386 -1.60596 D49 0.41600 -0.00006 0.00164 0.00155 0.00319 0.41919 D50 0.94730 0.00002 -0.00033 0.00036 0.00002 0.94732 D51 -1.20965 -0.00006 -0.00038 -0.00185 -0.00223 -1.21189 D52 3.03746 -0.00012 -0.00060 -0.00376 -0.00436 3.03309 D53 -1.17893 -0.00002 -0.00105 -0.00032 -0.00137 -1.18030 D54 2.94731 -0.00010 -0.00110 -0.00253 -0.00363 2.94368 D55 0.91123 -0.00016 -0.00132 -0.00444 -0.00576 0.90547 D56 2.85997 0.00005 -0.00065 -0.00080 -0.00146 2.85851 D57 0.70302 -0.00003 -0.00070 -0.00300 -0.00371 0.69931 D58 -1.33306 -0.00009 -0.00092 -0.00492 -0.00584 -1.33890 D59 -1.61801 0.00002 0.00473 0.00210 0.00681 -1.61120 D60 0.52814 0.00001 0.00549 0.00439 0.00988 0.53802 D61 2.56073 0.00001 0.00470 0.00407 0.00877 2.56950 D62 0.46586 0.00002 0.00503 0.00209 0.00711 0.47296 D63 2.61201 0.00001 0.00579 0.00438 0.01017 2.62218 D64 -1.63859 0.00000 0.00500 0.00407 0.00906 -1.62952 D65 2.78403 0.00010 0.00536 0.00291 0.00826 2.79228 D66 -1.35301 0.00009 0.00612 0.00521 0.01132 -1.34169 D67 0.67958 0.00008 0.00533 0.00489 0.01021 0.68980 D68 1.50862 0.00006 -0.00279 -0.00346 -0.00624 1.50238 D69 -2.60545 -0.00005 -0.00284 -0.00384 -0.00668 -2.61213 D70 -0.57806 -0.00005 -0.00192 -0.00345 -0.00538 -0.58344 D71 -0.50110 0.00003 -0.00271 -0.00288 -0.00557 -0.50667 D72 1.66802 -0.00008 -0.00276 -0.00326 -0.00601 1.66201 D73 -2.58778 -0.00008 -0.00183 -0.00287 -0.00470 -2.59248 D74 -2.73532 0.00007 -0.00250 -0.00287 -0.00535 -2.74067 D75 -0.56620 -0.00004 -0.00255 -0.00325 -0.00579 -0.57199 D76 1.46119 -0.00003 -0.00163 -0.00286 -0.00449 1.45670 D77 -1.20018 -0.00008 -0.00229 -0.00056 -0.00284 -1.20302 D78 3.00589 -0.00005 -0.00062 0.00169 0.00108 3.00697 D79 0.90674 0.00000 -0.00116 0.00033 -0.00083 0.90591 D80 0.93320 -0.00008 -0.00299 -0.00005 -0.00304 0.93016 D81 -1.14391 -0.00005 -0.00132 0.00220 0.00087 -1.14304 D82 3.04013 0.00000 -0.00186 0.00084 -0.00104 3.03909 D83 3.00194 0.00012 -0.00253 0.00606 0.00354 3.00548 D84 0.92483 0.00015 -0.00085 0.00831 0.00745 0.93228 D85 -1.17432 0.00020 -0.00140 0.00695 0.00554 -1.16878 D86 -0.98620 0.00004 0.00034 0.00114 0.00149 -0.98471 D87 1.12825 0.00003 0.00010 0.00002 0.00011 1.12836 D88 -3.08311 0.00005 -0.00071 0.00067 -0.00004 -3.08315 D89 -3.05696 -0.00001 0.00065 0.00026 0.00094 -3.05602 D90 -0.94251 -0.00002 0.00041 -0.00086 -0.00043 -0.94294 D91 1.12932 -0.00001 -0.00040 -0.00021 -0.00059 1.12873 D92 1.10129 -0.00008 0.00062 -0.00244 -0.00181 1.09948 D93 -3.06745 -0.00009 0.00038 -0.00356 -0.00319 -3.07064 D94 -0.99562 -0.00007 -0.00043 -0.00291 -0.00335 -0.99896 D95 -2.01916 -0.00044 -0.02092 -0.05923 -0.08016 -2.09932 D96 0.00789 -0.00054 -0.02099 -0.06317 -0.08416 -0.07627 D97 2.16189 -0.00039 -0.02046 -0.05851 -0.07895 2.08293 D98 2.25929 -0.00002 -0.00111 -0.00020 -0.00132 2.25797 D99 -1.63248 -0.00012 0.00239 0.00084 0.00323 -1.62926 D100 0.09586 0.00002 -0.00056 -0.00076 -0.00131 0.09456 D101 2.48728 -0.00007 0.00294 0.00029 0.00324 2.49051 D102 -1.96544 0.00004 -0.00050 -0.00102 -0.00152 -1.96696 D103 0.42597 -0.00005 0.00300 0.00003 0.00302 0.42899 D104 -0.84402 -0.00009 0.00430 0.00210 0.00641 -0.83762 D105 -2.93690 -0.00001 0.00455 0.00091 0.00546 -2.93145 D106 1.32823 -0.00006 0.00463 -0.00088 0.00374 1.33197 D107 3.04665 -0.00001 0.00053 0.00055 0.00109 3.04774 D108 0.95377 0.00006 0.00078 -0.00065 0.00013 0.95391 D109 -1.06428 0.00002 0.00085 -0.00244 -0.00158 -1.06586 D110 2.90813 0.00010 -0.00365 -0.00327 -0.00692 2.90121 D111 -1.26988 0.00008 -0.00404 -0.00335 -0.00739 -1.27727 D112 0.83940 0.00014 -0.00354 -0.00312 -0.00667 0.83273 D113 -0.94026 -0.00012 -0.00016 -0.00213 -0.00229 -0.94256 D114 1.16491 -0.00013 -0.00056 -0.00221 -0.00277 1.16214 D115 -3.00900 -0.00008 -0.00006 -0.00199 -0.00204 -3.01104 D116 0.52367 0.00011 -0.00658 -0.00262 -0.00920 0.51447 D117 -1.60408 0.00004 -0.00666 -0.00502 -0.01169 -1.61577 D118 2.63666 0.00014 -0.00674 -0.00392 -0.01067 2.62599 D119 2.59169 0.00007 -0.00651 -0.00100 -0.00750 2.58419 D120 0.46395 0.00000 -0.00659 -0.00340 -0.00999 0.45396 D121 -1.57850 0.00010 -0.00667 -0.00230 -0.00897 -1.58747 D122 -1.67917 0.00009 -0.00750 0.00068 -0.00682 -1.68599 D123 2.47627 0.00001 -0.00759 -0.00172 -0.00931 2.46697 D124 0.43383 0.00012 -0.00766 -0.00063 -0.00829 0.42554 D125 1.10941 0.00005 0.00382 0.00662 0.01041 1.11982 D126 -0.98065 -0.00004 0.00281 0.00486 0.00766 -0.97298 D127 -3.06902 0.00002 0.00295 0.00455 0.00749 -3.06153 D128 -1.02433 -0.00005 0.00467 0.00588 0.01054 -1.01379 D129 -3.11438 -0.00015 0.00366 0.00411 0.00779 -3.10660 D130 1.08043 -0.00008 0.00380 0.00380 0.00761 1.08804 D131 -3.08978 0.00012 0.00510 0.00820 0.01328 -3.07649 D132 1.10335 0.00003 0.00409 0.00643 0.01053 1.11388 D133 -0.98502 0.00009 0.00423 0.00612 0.01035 -0.97466 D134 -0.92338 -0.00010 -0.00723 -0.01260 -0.01982 -0.94320 D135 2.21679 -0.00011 -0.00730 -0.01587 -0.02316 2.19363 D136 1.15653 0.00005 -0.00713 -0.01302 -0.02016 1.13637 D137 -1.98648 0.00004 -0.00720 -0.01628 -0.02351 -2.00999 D138 -3.06920 0.00004 -0.00508 -0.00943 -0.01448 -3.08368 D139 0.07097 0.00003 -0.00515 -0.01269 -0.01783 0.05315 D140 0.60708 -0.00001 0.00678 0.01071 0.01748 0.62456 D141 -1.60474 0.00003 0.00660 0.01114 0.01774 -1.58700 D142 2.65279 -0.00002 0.00510 0.00968 0.01475 2.66755 D143 -2.53313 0.00000 0.00686 0.01389 0.02075 -2.51238 D144 1.53823 0.00004 0.00667 0.01433 0.02101 1.55925 D145 -0.48741 0.00000 0.00518 0.01286 0.01802 -0.46939 D146 0.55172 0.00008 0.00190 0.00404 0.00593 0.55765 D147 -1.58838 0.00017 0.00392 0.00605 0.01002 -1.57836 D148 2.65188 0.00015 0.00274 0.00444 0.00718 2.65906 D149 -1.08804 -0.00006 0.00133 0.00269 0.00402 -1.08402 D150 1.04630 0.00008 0.00209 0.00380 0.00589 1.05219 D151 3.12090 0.00001 0.00163 0.00329 0.00492 3.12582 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.090683 0.001800 NO RMS Displacement 0.009767 0.001200 NO Predicted change in Energy=-6.476567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000916 0.074636 -0.046423 2 6 0 0.060406 -0.003401 1.466328 3 6 0 1.225784 -0.023700 2.239193 4 6 0 1.167571 0.066599 3.637819 5 6 0 -0.047935 0.236121 4.324145 6 6 0 -1.204612 0.274111 3.537367 7 6 0 -1.135129 0.084482 2.168172 8 6 0 -2.547949 0.089678 1.619296 9 6 0 -2.499442 0.690032 0.200987 10 6 0 -1.441081 -0.159717 -0.565053 11 1 0 -1.491141 0.160411 -1.622490 12 7 0 -1.713227 -1.608397 -0.457335 13 6 0 -2.932978 -2.050620 0.203813 14 6 0 -3.151854 -1.346607 1.556093 15 1 0 -2.720077 -1.938995 2.368408 16 1 0 -4.230409 -1.286535 1.735654 17 1 0 -2.835067 -3.131138 0.368049 18 1 0 -3.832973 -1.925075 -0.429007 19 6 0 -1.420677 -2.343909 -1.670355 20 1 0 -1.405044 -3.419449 -1.459098 21 1 0 -2.157075 -2.172106 -2.483436 22 1 0 -0.432830 -2.066651 -2.054697 23 6 0 -2.178377 2.194871 0.237503 24 6 0 -3.214841 2.924222 1.118243 25 6 0 -3.107450 2.447134 2.555838 26 6 0 -3.207159 0.915131 2.758951 27 1 0 -4.257776 0.655062 2.924786 28 8 0 -2.483073 0.540896 3.964636 29 8 0 -2.949224 3.196112 3.495088 30 1 0 -4.217307 2.701166 0.729672 31 1 0 -3.070421 4.008148 1.106211 32 1 0 -1.174322 2.377610 0.632739 33 1 0 -2.213604 2.589018 -0.784551 34 8 0 -3.795020 0.584692 -0.423523 35 1 0 -3.711544 0.058531 -1.230828 36 8 0 -0.193756 0.388639 5.669659 37 6 0 0.979966 0.419518 6.464300 38 1 0 1.539954 -0.523290 6.395823 39 1 0 1.638241 1.251312 6.178942 40 1 0 0.640521 0.563373 7.491748 41 1 0 2.096474 0.045452 4.197496 42 1 0 2.199561 -0.093862 1.759715 43 1 0 0.367769 1.056385 -0.381151 44 1 0 0.658696 -0.669298 -0.511378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515930 0.000000 3 C 2.594997 1.398512 0.000000 4 C 3.864555 2.438460 1.402746 0.000000 5 C 4.373823 2.869883 2.457009 1.406143 0.000000 6 C 3.786375 2.442640 2.771420 2.383360 1.399416 7 C 2.489001 1.389106 2.364456 2.731778 2.419339 8 C 3.044923 2.614494 3.825988 4.228482 3.686153 9 C 2.586835 2.938496 4.305927 5.064333 4.818336 10 C 1.550243 2.530890 3.872268 4.951810 5.099197 11 H 2.171999 3.460481 4.725269 5.894777 6.119726 12 N 2.437157 3.069571 4.291889 5.279668 5.388691 13 C 3.631400 3.839974 5.054351 5.752349 5.525377 14 C 3.811554 3.482941 4.623896 4.998817 4.449882 15 H 4.158115 3.505903 4.388036 4.554956 3.961865 16 H 4.788809 4.486654 5.623019 5.881105 5.148966 17 H 4.300183 4.401446 5.444985 6.077667 5.895527 18 H 4.340958 4.737460 6.027066 6.746205 6.449010 19 C 3.241519 4.184539 5.260389 6.378581 6.668959 20 H 4.022562 4.730227 5.668308 6.689503 6.975016 21 H 3.955225 5.022065 6.193755 7.316750 7.522712 22 H 2.967560 4.110706 5.036084 6.286238 6.792683 23 C 3.053740 3.369653 4.529584 5.223701 5.007607 24 C 4.451705 4.406743 5.446643 5.806876 5.247188 25 C 4.697068 4.150599 4.998219 5.011331 4.168467 26 C 4.343765 3.632019 4.560979 4.542101 3.590485 27 H 5.225077 4.605146 5.567781 5.503553 4.456060 28 O 4.740906 3.606534 4.129351 3.695804 2.480328 29 O 5.566798 4.838453 5.419885 5.173222 4.226862 30 H 5.029353 5.114311 6.271426 6.662971 6.031612 31 H 5.121933 5.101401 5.999736 6.317074 5.806781 32 H 2.673226 2.808672 3.755995 4.455978 4.413752 33 H 3.430896 4.118035 5.272448 6.111652 6.027024 34 O 3.848570 4.333786 5.715651 6.433524 6.058259 35 H 3.896849 4.637466 6.035313 6.892717 6.656673 36 O 5.728009 4.229218 3.735400 2.466839 1.361959 37 C 6.592950 5.099429 4.255396 2.854600 2.381276 38 H 6.650465 5.172936 4.198317 2.844860 2.718446 39 H 6.543742 5.125680 4.161418 2.842953 2.704454 40 H 7.581027 6.079758 5.317567 3.921394 3.258032 41 H 4.733187 3.406940 2.144256 1.084687 2.156591 42 H 2.850362 2.161074 1.087688 2.148959 3.425848 43 H 1.100207 2.151928 2.961246 4.215623 4.794315 44 H 1.096492 2.170872 2.881670 4.244565 4.970050 6 7 8 9 10 6 C 0.000000 7 C 1.384009 0.000000 8 C 2.348950 1.515702 0.000000 9 C 3.602917 2.469385 1.540902 0.000000 10 C 4.132067 2.761116 2.461450 1.558531 0.000000 11 H 5.169057 3.808100 3.410428 2.149939 1.105965 12 N 4.445241 3.176999 2.809379 2.516803 1.477951 13 C 4.416356 3.413155 2.594748 2.774732 2.528325 14 C 3.216197 2.547515 1.559362 2.531769 2.972325 15 H 2.925907 2.578102 2.169403 3.414407 3.661538 16 H 3.851912 3.412846 2.176735 3.042740 3.787258 17 H 4.929369 4.058380 3.467234 3.839518 3.412217 18 H 5.241833 4.249943 3.147389 3.002329 2.975927 19 C 5.832759 4.551144 4.244395 3.724306 2.448021 20 H 6.216689 5.050493 4.805904 4.565241 3.380306 21 H 6.568198 5.270106 4.701155 3.938931 2.870984 22 H 6.111137 4.790952 4.756228 4.118045 2.621451 23 C 3.940385 3.044601 2.545146 1.539141 2.594568 24 C 4.112939 3.673102 2.954731 2.518881 3.935783 25 C 3.050610 3.102009 2.597643 3.000401 4.394590 26 C 2.242104 2.309179 1.553945 2.663590 3.914503 27 H 3.137226 3.263273 2.224292 3.242228 4.558137 28 O 1.374116 2.291844 2.389232 3.766639 4.700499 29 O 3.403462 3.838475 3.650966 4.163394 5.479127 30 H 4.780176 4.291404 3.224602 2.697263 4.191467 31 H 4.830611 4.502031 3.986307 3.486452 4.776921 32 H 3.586431 2.759988 2.845132 2.188669 2.818492 33 H 5.005580 4.019252 3.483814 2.158503 2.863654 34 O 4.742924 3.747282 2.444041 1.442093 2.472894 35 H 5.391369 4.265184 3.078657 1.979413 2.376108 36 O 2.362545 3.638558 4.694363 5.942508 6.381861 37 C 3.655197 4.800269 6.002420 7.169976 7.457130 38 H 4.042185 5.039691 6.316794 7.494322 7.581065 39 H 4.001832 5.013915 6.297932 7.291873 7.546834 40 H 4.373250 5.632293 6.698986 7.939182 8.352722 41 H 3.374200 3.816141 5.312225 6.124542 5.936182 42 H 3.857959 3.364343 4.753131 5.012460 4.320088 43 H 4.294079 3.114860 3.665750 2.948559 2.187387 44 H 4.555685 3.311492 3.924077 3.511279 2.161392 11 12 13 14 15 11 H 0.000000 12 N 2.129692 0.000000 13 C 3.209818 1.456183 0.000000 14 C 3.890046 2.488387 1.540195 0.000000 15 H 4.673869 3.017924 2.177902 1.094171 0.000000 16 H 4.568848 3.353953 2.147950 1.095049 1.762721 17 H 4.074638 2.063620 1.097305 2.167107 2.331495 18 H 3.355268 2.143457 1.107346 2.176963 3.010692 19 C 2.505768 1.448441 2.426021 3.794937 4.261925 20 H 3.584621 2.092467 2.640748 4.054553 4.309392 21 H 2.573972 2.149385 2.799659 4.241323 4.889959 22 H 2.503324 2.097851 3.369253 4.577047 4.981130 23 C 2.840932 3.894099 4.312163 3.902358 4.682204 24 C 4.256925 5.028113 5.066032 4.293676 5.045649 25 C 5.029909 5.241221 5.078608 3.923510 4.407189 26 C 4.765642 4.352530 3.924230 2.562300 2.921610 27 H 5.345715 4.799658 4.059495 2.665158 3.066465 28 O 5.687238 4.976540 4.589353 3.132254 2.958711 29 O 6.126263 6.342920 6.193622 4.943385 5.262246 30 H 4.406823 5.123645 4.950303 4.266454 5.143758 31 H 4.974437 5.986003 6.127144 5.374238 6.089696 32 H 3.178428 4.167365 4.783939 4.316597 4.902549 33 H 2.668750 4.239780 4.797979 4.674191 5.540809 34 O 2.631614 3.024011 2.842805 2.839447 3.913998 35 H 2.256982 2.714813 2.666998 3.170898 4.234102 36 O 7.410177 6.620951 6.582461 5.355637 4.764287 37 C 8.459886 7.699010 7.785011 6.654444 6.002435 38 H 8.599321 7.663316 7.789791 6.790721 6.030933 39 H 8.476169 7.965578 8.215897 7.145973 6.610080 40 H 9.368868 8.569984 8.527417 7.298091 6.618465 41 H 6.837867 6.238308 6.755620 6.038194 5.521119 42 H 5.012509 4.745423 5.709000 5.499861 5.289410 43 H 2.408161 3.381924 4.570623 4.681349 5.105602 44 H 2.558278 2.551636 3.914035 4.387878 4.617510 16 17 18 19 20 16 H 0.000000 17 H 2.686984 0.000000 18 H 2.291604 1.756617 0.000000 19 C 4.540213 2.602944 2.745093 0.000000 20 H 4.768485 2.338067 3.031350 1.096202 0.000000 21 H 4.783688 3.083890 2.662768 1.110359 1.780641 22 H 5.421895 3.574014 3.771456 1.095643 1.769181 23 C 4.309928 5.367928 4.489529 4.981421 5.915834 24 C 4.375277 6.113461 5.127548 6.224830 7.082388 25 C 3.984222 5.998144 5.343397 6.607572 7.309904 26 C 2.634674 4.714569 4.315262 5.782008 6.310954 27 H 2.276968 4.785010 4.252704 6.177239 6.630096 28 O 3.370615 5.152007 5.216066 6.419027 6.801718 29 O 4.983088 7.058718 6.511996 7.727231 8.407979 30 H 4.112655 6.004759 4.784595 6.247724 7.082477 31 H 5.456688 7.181204 6.175882 7.125982 8.032652 32 H 4.897147 5.759726 5.168058 5.259057 6.167246 33 H 5.043693 5.868125 4.808929 5.074165 6.100038 34 O 2.890173 3.918608 2.510060 3.970995 4.776772 35 H 3.298248 3.674045 2.142978 3.348578 4.179521 36 O 5.880236 6.890024 7.469330 7.927670 8.172388 37 C 7.240077 8.020344 8.728068 8.920327 9.121742 38 H 7.456326 7.891498 8.798389 8.783121 8.874713 39 H 7.786175 8.542999 9.148147 9.159370 9.456069 40 H 7.764067 8.745068 9.430953 9.830817 10.008239 41 H 6.918403 7.005390 7.774692 7.246452 7.500881 42 H 6.539691 6.042290 6.673478 5.471217 5.866299 43 H 5.577937 5.324924 5.151468 4.052480 4.933349 44 H 5.416039 4.363534 4.664638 2.910558 3.566585 21 22 23 24 25 21 H 0.000000 22 H 1.779875 0.000000 23 C 5.145333 5.144092 0.000000 24 C 6.329575 6.535744 1.543345 0.000000 25 C 6.901802 6.984618 2.510277 1.518494 0.000000 26 C 6.173842 6.305484 3.008958 2.593921 1.548622 27 H 6.454045 6.843478 3.730469 3.082271 2.161225 28 O 7.003162 6.872785 4.089009 3.783871 2.451184 29 O 8.073910 8.051648 3.494074 2.407045 1.211691 30 H 6.190105 6.693808 2.157731 1.098035 2.152022 31 H 7.205228 7.338353 2.199630 1.093572 2.130623 32 H 5.601452 5.246293 1.094409 2.167537 2.727659 33 H 5.055463 5.143897 1.095987 2.176112 3.460822 34 O 3.811304 4.581994 2.375535 2.861302 3.580229 35 H 2.993517 3.993135 3.011734 3.738587 4.517653 36 O 8.768408 8.108716 6.058837 6.022584 4.735282 37 C 9.829522 8.986119 7.204166 7.242256 6.007850 38 H 9.758476 8.813917 7.690207 7.895965 6.720659 39 H 10.057882 9.115428 7.124435 7.208447 6.089208 40 H 10.715114 9.960107 7.951857 7.814025 6.477580 41 H 8.224663 7.067410 6.210950 6.780795 5.961874 42 H 6.426796 5.036975 5.169310 6.231859 5.937579 43 H 4.606256 3.632502 2.856877 4.309535 4.757860 44 H 3.751801 2.350715 4.100398 5.529316 5.770946 26 27 28 29 30 26 C 0.000000 27 H 1.094958 0.000000 28 O 1.455345 2.060071 0.000000 29 O 2.410665 2.914530 2.736411 0.000000 30 H 2.885879 3.001117 4.259029 3.082293 0.000000 31 H 3.509559 3.995023 4.531822 2.526029 1.779138 32 H 3.285125 4.210503 4.023417 3.466015 3.061673 33 H 4.042951 4.655964 5.179015 4.384633 2.514016 34 O 3.253139 3.380869 4.580291 4.784391 2.446967 35 H 4.111752 4.233597 5.360472 5.723620 3.329095 36 O 4.222560 4.911371 2.858541 4.494805 6.777922 37 C 5.613132 6.325945 4.272668 5.653692 8.068676 38 H 6.150689 6.859321 4.819533 6.511600 8.697611 39 H 5.940308 6.760773 4.732132 5.659519 8.129211 40 H 6.109643 6.697676 4.711460 5.982547 8.596181 41 H 5.563656 6.509063 4.612151 5.989917 7.677399 42 H 5.590095 6.604202 5.214562 6.351806 7.074558 43 H 4.760284 5.699645 5.222920 5.532279 4.996215 44 H 5.305685 6.142707 5.600891 6.634022 6.056042 31 32 33 34 35 31 H 0.000000 32 H 2.545196 0.000000 33 H 2.514567 1.770172 0.000000 34 O 3.819055 3.346386 2.578476 0.000000 35 H 4.633818 3.910051 2.974281 0.967240 0.000000 36 O 6.496238 5.503461 7.111841 7.080566 7.752453 37 C 7.615315 6.517836 8.212883 8.382713 9.019732 38 H 8.352813 6.999690 8.679483 8.728863 9.278068 39 H 7.450117 6.319765 8.069473 8.576553 9.216703 40 H 8.149395 7.323326 8.985899 9.073367 9.761079 41 H 7.208038 5.370713 7.061678 7.506950 7.949839 42 H 6.710162 4.331436 5.757357 6.415759 6.626291 43 H 4.769309 2.269726 3.029057 4.189643 4.284677 44 H 6.196888 3.735319 4.352166 4.627720 4.488467 36 37 38 39 40 36 O 0.000000 37 C 1.417755 0.000000 38 H 2.089181 1.098709 0.000000 39 H 2.088010 1.098469 1.790505 0.000000 40 H 2.011606 1.091589 1.786300 1.786662 0.000000 41 H 2.744119 2.554391 2.337910 2.364361 3.638700 42 H 4.609602 4.887135 4.702445 4.653401 5.976517 43 H 6.113386 6.902215 7.056682 6.684827 7.893034 44 H 6.328595 7.067447 6.964722 7.029127 8.097519 41 42 43 44 41 H 0.000000 42 H 2.443933 0.000000 43 H 4.997441 3.043327 0.000000 44 H 4.975094 2.804149 1.754873 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.184430 -1.513216 -1.582928 2 6 0 0.185923 -1.413430 -0.942445 3 6 0 1.318459 -2.144156 -1.315591 4 6 0 2.576865 -1.858606 -0.765525 5 6 0 2.772798 -0.798808 0.137624 6 6 0 1.634716 -0.063576 0.487723 7 6 0 0.386221 -0.422881 0.010606 8 6 0 -0.640858 0.499721 0.636119 9 6 0 -1.775454 0.702867 -0.386525 10 6 0 -2.245612 -0.734271 -0.764153 11 1 0 -3.150865 -0.611798 -1.387592 12 7 0 -2.555778 -1.545723 0.431541 13 6 0 -2.512788 -0.915315 1.743489 14 6 0 -1.227764 -0.092699 1.953766 15 1 0 -0.456779 -0.705459 2.430546 16 1 0 -1.460203 0.728615 2.639730 17 1 0 -2.554922 -1.720543 2.487742 18 1 0 -3.396744 -0.278590 1.942024 19 6 0 -3.694029 -2.424004 0.255502 20 1 0 -3.723758 -3.161978 1.065545 21 1 0 -4.669095 -1.892867 0.249225 22 1 0 -3.609577 -2.971694 -0.689663 23 6 0 -1.304937 1.538135 -1.590642 24 6 0 -0.748386 2.890354 -1.097012 25 6 0 0.488353 2.666914 -0.244737 26 6 0 0.311772 1.688540 0.942628 27 1 0 0.010180 2.263937 1.824044 28 8 0 1.593706 1.074964 1.255994 29 8 0 1.552637 3.203212 -0.463547 30 1 0 -1.524031 3.386056 -0.498401 31 1 0 -0.476820 3.547882 -1.927559 32 1 0 -0.531160 1.013906 -2.160013 33 1 0 -2.157118 1.706722 -2.258888 34 8 0 -2.849745 1.455958 0.212129 35 1 0 -3.656968 0.923674 0.187259 36 8 0 3.963325 -0.415107 0.676465 37 6 0 5.129411 -1.112958 0.272387 38 1 0 5.080730 -2.175615 0.547256 39 1 0 5.295368 -1.027864 -0.810134 40 1 0 5.958194 -0.640890 0.803271 41 1 0 3.427716 -2.451850 -1.082795 42 1 0 1.238750 -2.938018 -2.054843 43 1 0 -1.141441 -1.125104 -2.611508 44 1 0 -1.511964 -2.556339 -1.666066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4265405 0.2482216 0.1966212 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2150.0544086591 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.97D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000758 -0.000070 0.000024 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) = -1054.14969209 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0092 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 0.000245805 0.000335546 -0.000248481 2 6 -0.000547555 -0.000068489 -0.000280043 3 6 0.000669222 -0.000024997 -0.000100151 4 6 0.000496538 -0.000138788 0.000431540 5 6 -0.000089804 0.000184996 -0.000214817 6 6 0.000934380 -0.000295791 0.000312623 7 6 0.000391513 -0.000057408 -0.000180308 8 6 -0.000782117 0.000073077 -0.000661284 9 6 -0.000145961 0.000568818 -0.000284524 10 6 -0.000034877 -0.000096847 -0.000032359 11 1 -0.000028195 -0.000045498 0.000039865 12 7 0.000992358 -0.000430961 0.000557723 13 6 -0.001104193 0.000054358 -0.000057517 14 6 0.000092792 0.000198912 0.000174325 15 1 0.000019879 0.000048051 -0.000100569 16 1 0.000097339 -0.000148803 0.000070311 17 1 0.000059002 0.000122935 0.000026206 18 1 0.000244934 0.000308605 -0.000041940 19 6 -0.000068291 -0.000165616 -0.000686571 20 1 -0.000030749 0.000156393 0.000058102 21 1 0.000064944 0.000004938 0.000112248 22 1 -0.000071097 0.000000430 0.000100938 23 6 0.000330089 -0.000027968 -0.000151146 24 6 0.000316788 0.000008616 -0.000431149 25 6 -0.000608537 -0.000431215 -0.000142495 26 6 0.000596398 0.000011072 0.001240805 27 1 0.000050603 0.000094064 -0.000036537 28 8 -0.001522290 0.000220991 -0.000703421 29 8 0.000103780 0.000204488 0.000187790 30 1 0.000083137 0.000083801 0.000141950 31 1 -0.000011972 -0.000088759 0.000103849 32 1 -0.000164847 0.000158569 -0.000149496 33 1 -0.000000135 0.000042529 0.000041248 34 8 -0.000309818 -0.001472126 0.001416429 35 1 0.000270358 0.000648205 -0.000911288 36 8 0.000033184 0.000030507 0.000380300 37 6 -0.000151035 0.000023705 -0.000171303 38 1 0.000016312 0.000111450 0.000034532 39 1 0.000003706 -0.000105582 0.000050591 40 1 0.000031166 -0.000002553 -0.000094002 41 1 -0.000123573 0.000029856 -0.000026849 42 1 -0.000100140 0.000072086 0.000059474 43 1 -0.000050497 -0.000157320 0.000050930 44 1 -0.000198544 -0.000038276 0.000114474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522290 RMS 0.000387972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001008556 RMS 0.000159532 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 3 4 5 6 7 DE= -1.40D-04 DEPred=-6.48D-05 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.4270D+00 5.0557D-01 Trust test= 2.16D+00 RLast= 1.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00013 0.00478 0.00480 0.00647 0.00757 Eigenvalues --- 0.00939 0.01016 0.01220 0.01446 0.01510 Eigenvalues --- 0.01820 0.02022 0.02075 0.02331 0.02450 Eigenvalues --- 0.02629 0.02736 0.02778 0.02801 0.02832 Eigenvalues --- 0.02865 0.03097 0.03478 0.03935 0.04141 Eigenvalues --- 0.04261 0.04573 0.04723 0.04840 0.05014 Eigenvalues --- 0.05229 0.05336 0.05579 0.05761 0.05958 Eigenvalues --- 0.06305 0.06626 0.06956 0.07068 0.07495 Eigenvalues --- 0.07626 0.07771 0.07953 0.08291 0.08437 Eigenvalues --- 0.08757 0.09037 0.09335 0.09442 0.09616 Eigenvalues --- 0.10063 0.10269 0.10653 0.10671 0.11438 Eigenvalues --- 0.11821 0.13327 0.14269 0.15916 0.15993 Eigenvalues --- 0.15997 0.15999 0.16000 0.16019 0.16036 Eigenvalues --- 0.16190 0.16366 0.16815 0.17915 0.18164 Eigenvalues --- 0.19722 0.21038 0.21259 0.22611 0.23794 Eigenvalues --- 0.24345 0.24616 0.24974 0.25042 0.25214 Eigenvalues --- 0.25639 0.26865 0.27101 0.27223 0.27971 Eigenvalues --- 0.28375 0.28982 0.29145 0.30039 0.30499 Eigenvalues --- 0.31826 0.31903 0.31938 0.31960 0.31973 Eigenvalues --- 0.31974 0.31982 0.32013 0.32023 0.32038 Eigenvalues --- 0.32077 0.32089 0.32115 0.32121 0.32199 Eigenvalues --- 0.32260 0.32698 0.32996 0.33383 0.33706 Eigenvalues --- 0.35796 0.36803 0.37205 0.37464 0.43163 Eigenvalues --- 0.43590 0.45792 0.47299 0.49750 0.50846 Eigenvalues --- 0.54904 0.55546 0.55870 0.59655 0.99236 Eigenvalues --- 1.25956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.98627296D-05. DidBck=F Rises=F En-DIIS coefs: 0.80464 0.00000 0.00000 0.00000 0.19536 Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.15785145 RMS(Int)= 0.29848989 Iteration 2 RMS(Cart)= 0.07968953 RMS(Int)= 0.26514175 Iteration 3 RMS(Cart)= 0.05101543 RMS(Int)= 0.24013098 Iteration 4 RMS(Cart)= 0.02518070 RMS(Int)= 0.21895523 Iteration 5 RMS(Cart)= 0.02023338 RMS(Int)= 0.19871231 Iteration 6 RMS(Cart)= 0.02019071 RMS(Int)= 0.17847989 Iteration 7 RMS(Cart)= 0.02018522 RMS(Int)= 0.15825760 Iteration 8 RMS(Cart)= 0.02018068 RMS(Int)= 0.13804987 Iteration 9 RMS(Cart)= 0.02017657 RMS(Int)= 0.11786418 Iteration 10 RMS(Cart)= 0.02017278 RMS(Int)= 0.09771419 Iteration 11 RMS(Cart)= 0.02016956 RMS(Int)= 0.07762768 Iteration 12 RMS(Cart)= 0.02016720 RMS(Int)= 0.05767099 Iteration 13 RMS(Cart)= 0.02016616 RMS(Int)= 0.03804890 Iteration 14 RMS(Cart)= 0.02016704 RMS(Int)= 0.01978333 Iteration 15 RMS(Cart)= 0.01584406 RMS(Int)= 0.01163135 Iteration 16 RMS(Cart)= 0.00124896 RMS(Int)= 0.01156499 Iteration 17 RMS(Cart)= 0.00000413 RMS(Int)= 0.01156499 Iteration 18 RMS(Cart)= 0.00000000 RMS(Int)= 0.01156499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86469 0.00016 0.00063 0.00696 0.01174 2.87643 R2 2.92953 0.00006 0.00021 0.00961 0.01185 2.94139 R3 2.07909 -0.00017 -0.00018 0.02862 0.02844 2.10753 R4 2.07207 -0.00014 -0.00054 -0.00224 -0.00278 2.06929 R5 2.64281 0.00073 0.00091 -0.07088 -0.06983 2.57297 R6 2.62503 0.00004 -0.00071 -0.02934 -0.03224 2.59279 R7 2.65081 0.00044 0.00002 -0.03536 -0.03263 2.61818 R8 2.05543 -0.00012 -0.00038 0.00659 0.00621 2.06165 R9 2.65723 0.00032 0.00023 -0.07699 -0.07408 2.58314 R10 2.04976 -0.00012 -0.00039 0.00815 0.00776 2.05752 R11 2.64451 0.00012 -0.00059 -0.01480 -0.01554 2.62898 R12 2.57373 0.00021 0.00066 0.02959 0.03026 2.60399 R13 2.61540 0.00025 0.00007 -0.04925 -0.04334 2.57206 R14 2.59670 0.00101 0.00218 -0.04249 -0.02698 2.56973 R15 2.86426 0.00047 0.00138 -0.00520 -0.01383 2.85043 R16 2.91188 -0.00017 -0.00011 -0.01738 -0.02354 2.88834 R17 2.94677 -0.00027 -0.00066 -0.06284 -0.06473 2.88204 R18 2.93653 0.00030 0.00020 0.02828 0.01072 2.94725 R19 2.94520 0.00016 0.00075 0.01812 0.02290 2.96810 R20 2.90856 0.00015 -0.00052 -0.01970 -0.01230 2.89625 R21 2.72516 -0.00012 -0.00051 -0.02090 -0.02141 2.70375 R22 2.08997 -0.00005 -0.00103 0.04910 0.04807 2.13804 R23 2.79292 0.00005 0.00316 -0.17140 -0.16408 2.62884 R24 2.75179 0.00041 0.00133 -0.04339 -0.04157 2.71021 R25 2.73716 0.00033 0.00190 -0.05536 -0.05346 2.68370 R26 2.91055 -0.00012 -0.00118 0.02778 0.02789 2.93844 R27 2.07361 -0.00012 -0.00045 0.01259 0.01214 2.08575 R28 2.09258 -0.00014 0.00004 -0.01598 -0.01594 2.07664 R29 2.06768 -0.00010 -0.00043 0.00692 0.00649 2.07417 R30 2.06934 -0.00009 0.00018 0.01296 0.01315 2.08249 R31 2.07152 -0.00015 -0.00045 0.01310 0.01265 2.08417 R32 2.09828 -0.00012 -0.00051 0.01930 0.01880 2.11707 R33 2.07046 -0.00010 -0.00031 0.00983 0.00952 2.07998 R34 2.91650 -0.00008 -0.00119 0.06641 0.06939 2.98589 R35 2.06813 -0.00018 -0.00042 0.02290 0.02248 2.09061 R36 2.07111 -0.00002 -0.00035 0.01322 0.01287 2.08398 R37 2.86954 0.00015 0.00084 -0.00987 -0.01598 2.85355 R38 2.07498 -0.00015 -0.00003 -0.00566 -0.00569 2.06930 R39 2.06655 -0.00009 -0.00019 -0.00030 -0.00049 2.06606 R40 2.92647 -0.00013 -0.00051 -0.05086 -0.05883 2.86764 R41 2.28976 0.00029 0.00046 -0.00367 -0.00321 2.28655 R42 2.06917 -0.00008 -0.00001 0.01082 0.01081 2.07998 R43 2.75020 -0.00085 -0.00278 0.00268 0.00142 2.75162 R44 1.82782 0.00043 -0.00020 -0.01640 -0.01659 1.81123 R45 2.67917 -0.00018 -0.00050 -0.00697 -0.00747 2.67170 R46 2.07626 -0.00008 -0.00030 -0.00124 -0.00153 2.07473 R47 2.07581 -0.00010 -0.00033 0.00295 0.00261 2.07842 R48 2.06280 -0.00010 -0.00014 0.01524 0.01510 2.07790 A1 1.94182 0.00000 0.00019 -0.03614 -0.03483 1.90698 A2 1.91394 0.00002 0.00062 0.01002 0.00773 1.92167 A3 1.94409 -0.00002 -0.00120 -0.02507 -0.02370 1.92038 A4 1.92119 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1.08804 -0.00010 -0.00904 0.26460 0.25867 1.34671 D131 -3.07649 -0.00005 -0.00837 0.42637 0.39533 -2.68117 D132 1.11388 0.00002 -0.00912 0.35409 0.34912 1.46300 D133 -0.97466 -0.00001 -0.00774 0.33784 0.32885 -0.64581 D134 -0.94320 0.00004 0.01377 -0.66628 -0.62134 -1.56455 D135 2.19363 -0.00005 0.01705 -0.83239 -0.80239 1.39124 D136 1.13637 0.00011 0.01749 -0.70559 -0.69556 0.44080 D137 -2.00999 0.00002 0.02076 -0.87171 -0.87661 -2.88660 D138 -3.08368 -0.00002 0.01238 -0.50231 -0.46436 2.73515 D139 0.05315 -0.00011 0.01566 -0.66842 -0.64540 -0.59225 D140 0.62456 -0.00018 -0.01134 0.58978 0.54220 1.16676 D141 -1.58700 -0.00005 -0.01018 0.59496 0.57039 -1.01661 D142 2.66755 -0.00004 -0.00957 0.49440 0.44269 3.11023 D143 -2.51238 -0.00009 -0.01454 0.75241 0.73294 -1.77944 D144 1.55925 0.00004 -0.01339 0.75760 0.76112 2.32037 D145 -0.46939 0.00005 -0.01277 0.65703 0.63342 0.16403 D146 0.55765 0.00008 0.00110 0.17234 0.16340 0.72105 D147 -1.57836 0.00011 -0.00086 0.31201 0.34289 -1.23547 D148 2.65906 0.00008 0.00121 0.20820 0.20845 2.86751 D149 -1.08402 -0.00001 -0.00359 0.14539 0.14175 -0.94227 D150 1.05219 -0.00002 -0.00331 0.19453 0.19129 1.24348 D151 3.12582 -0.00001 -0.00336 0.16782 0.16446 -2.99290 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 2.370011 0.001800 NO RMS Displacement 0.305144 0.001200 NO Predicted change in Energy=-4.109881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007965 0.175279 -0.088778 2 6 0 0.022627 0.104193 1.431396 3 6 0 1.148230 0.029495 2.193811 4 6 0 1.069328 0.085960 3.575890 5 6 0 -0.118202 0.204339 4.242438 6 6 0 -1.270986 0.237053 3.464338 7 6 0 -1.169038 0.145994 2.110145 8 6 0 -2.567549 0.153971 1.545053 9 6 0 -2.497730 0.693233 0.116603 10 6 0 -1.428633 -0.212951 -0.592486 11 1 0 -1.457805 0.123543 -1.672297 12 7 0 -1.649467 -1.576725 -0.429452 13 6 0 -2.803549 -2.064147 0.268685 14 6 0 -3.253825 -1.206691 1.485199 15 1 0 -3.162019 -1.705834 2.458423 16 1 0 -4.330864 -1.027288 1.336145 17 1 0 -2.576956 -3.084609 0.622992 18 1 0 -3.666084 -2.088552 -0.411785 19 6 0 -1.200519 -2.441434 -1.462677 20 1 0 -0.964151 -3.448486 -1.080109 21 1 0 -1.956725 -2.592072 -2.275417 22 1 0 -0.274245 -2.083580 -1.937495 23 6 0 -2.256614 2.205823 0.170417 24 6 0 -3.381112 2.785162 1.117238 25 6 0 -2.658375 2.430009 2.394628 26 6 0 -3.152692 1.027508 2.696987 27 1 0 -4.248148 0.995815 2.799256 28 8 0 -2.544256 0.454562 3.889358 29 8 0 -1.750536 3.053820 2.895393 30 1 0 -4.331313 2.288215 0.895326 31 1 0 -3.473799 3.863210 0.960534 32 1 0 -1.270931 2.457780 0.604993 33 1 0 -2.256352 2.707968 -0.811423 34 8 0 -3.774318 0.297345 -0.393964 35 1 0 -4.416269 0.873896 0.023328 36 8 0 -0.280925 0.348275 5.603174 37 6 0 0.874159 0.219455 6.408172 38 1 0 1.397733 -0.726562 6.217644 39 1 0 1.541709 1.084294 6.281262 40 1 0 0.535324 0.207973 7.454180 41 1 0 2.015025 0.079945 4.115423 42 1 0 2.122680 0.002987 1.703940 43 1 0 0.244679 1.206734 -0.429459 44 1 0 0.782944 -0.454311 -0.509676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522143 0.000000 3 C 2.562861 1.361557 0.000000 4 C 3.820777 2.386372 1.385481 0.000000 5 C 4.332716 2.816348 2.414807 1.366941 0.000000 6 C 3.771428 2.413284 2.740424 2.347838 1.391194 7 C 2.486808 1.372047 2.321703 2.676247 2.377884 8 C 3.036664 2.593146 3.774042 4.166030 3.643861 9 C 2.551350 2.903075 4.248337 5.005931 4.787868 10 C 1.556516 2.510545 3.802954 4.868729 5.026714 11 H 2.147614 3.438745 4.663374 5.825057 6.065077 12 N 2.424893 3.013991 4.157952 5.118509 5.229103 13 C 3.599736 3.747115 4.868882 5.528087 5.305453 14 C 3.863011 3.529369 4.626919 4.973086 4.407437 15 H 4.469326 3.804334 4.653992 4.729013 4.012019 16 H 4.707868 4.499134 5.645605 5.951290 5.264025 17 H 4.211081 4.192829 5.103150 5.662818 5.473851 18 H 4.314058 4.670336 5.869657 6.561569 6.285428 19 C 3.186999 4.043755 4.999201 6.076766 6.381211 20 H 3.876686 4.461268 5.222744 6.189158 6.510627 21 H 4.029551 4.992809 6.040477 7.111023 7.326835 22 H 2.931058 4.027892 4.853474 6.075320 6.591699 23 C 3.040841 3.346917 4.519236 5.210850 5.015984 24 C 4.432165 4.344160 5.409958 5.756481 5.203278 25 C 4.275019 3.677636 4.504779 4.559136 3.849739 26 C 4.286734 3.540745 4.443776 4.414117 3.503449 27 H 5.195496 4.572259 5.515545 5.450372 4.445859 28 O 4.726133 3.571165 4.085341 3.645835 2.464348 29 O 4.497536 3.740013 4.247541 4.150049 3.549449 30 H 4.911648 4.900420 6.067394 6.418899 5.770269 31 H 5.168549 5.155280 6.130374 6.461246 5.951324 32 H 2.699299 2.809912 3.777996 4.464143 4.431454 33 H 3.462943 4.123545 5.272269 6.097835 6.031696 34 O 3.780668 4.217350 5.567747 6.266206 5.905257 35 H 4.464725 4.720052 6.032218 6.582804 6.059915 36 O 5.701119 4.189923 3.710507 2.449872 1.377970 37 C 6.556711 5.050414 4.227533 2.842135 2.382312 38 H 6.523823 5.048687 4.101841 2.783326 2.658209 39 H 6.618550 5.175848 4.239655 2.922131 2.772441 40 H 7.562569 6.045457 5.298961 3.916782 3.277559 41 H 4.666571 3.342789 2.108666 1.088795 2.140622 42 H 2.789834 2.120081 1.090976 2.149565 3.392059 43 H 1.115255 2.174325 3.013942 4.240166 4.791983 44 H 1.095023 2.158187 2.770622 4.131073 4.881442 6 7 8 9 10 6 C 0.000000 7 C 1.361074 0.000000 8 C 2.317678 1.508385 0.000000 9 C 3.594486 2.457458 1.528445 0.000000 10 C 4.084749 2.738694 2.449660 1.570652 0.000000 11 H 5.141285 3.793516 3.403498 2.146196 1.131403 12 N 4.312150 3.106143 2.781520 2.484036 1.391124 13 C 4.225691 3.308674 2.569992 2.778454 2.461491 14 C 3.151672 2.562547 1.525110 2.460579 2.938642 15 H 2.891830 2.742724 2.155578 3.417737 3.813315 16 H 3.935812 3.460174 2.132673 2.794254 3.578506 17 H 4.562044 3.825004 3.367297 3.812454 3.323018 18 H 5.115590 4.193872 3.172524 3.063099 2.925187 19 C 5.608452 4.411443 4.201349 3.742061 2.403206 20 H 5.859125 4.810404 4.737094 4.575787 3.304876 21 H 6.435757 5.229781 4.744454 4.099717 2.961647 22 H 5.963105 4.706915 4.732232 4.107785 2.576997 23 C 3.961998 3.031214 2.489256 1.532631 2.667966 24 C 4.056398 3.583900 2.787126 2.481491 3.965351 25 C 2.806810 2.741492 2.431126 2.869075 4.173770 26 C 2.180473 2.248629 1.559618 2.683113 3.915578 27 H 3.143493 3.267719 2.259677 3.217475 4.573259 28 O 1.359841 2.269809 2.363612 3.780583 4.666595 29 O 2.913390 3.067606 3.301522 3.721873 4.789647 30 H 4.491401 4.008101 2.843941 2.551940 4.110348 31 H 4.926503 4.522303 3.862823 3.422525 4.817641 32 H 3.620426 2.760475 2.805791 2.203902 2.931149 33 H 5.035722 4.035037 3.488942 2.231289 3.043817 34 O 4.599652 3.616760 2.288369 1.430763 2.408744 35 H 4.705201 3.927996 2.500340 1.929283 3.238276 36 O 2.359494 3.609836 4.662055 5.927536 6.326011 37 C 3.642542 4.759526 5.958151 7.153875 7.382346 38 H 3.953645 4.921505 6.191277 7.376527 7.391212 39 H 4.069905 5.062289 6.339020 7.380583 7.599617 40 H 4.379776 5.609581 6.674468 7.954553 8.293560 41 H 3.353575 3.763477 5.254738 6.060663 5.840289 42 H 3.830242 3.319768 4.695348 4.933991 4.234623 43 H 4.289426 3.094084 3.593833 2.843004 2.200468 44 H 4.526522 3.321756 3.977150 3.531558 2.226249 11 12 13 14 15 11 H 0.000000 12 N 2.114784 0.000000 13 C 3.219383 1.434183 0.000000 14 C 3.868461 2.525228 1.554955 0.000000 15 H 4.828438 3.262561 2.247630 1.097605 0.000000 16 H 4.316202 3.257161 2.132426 1.102005 1.756739 17 H 4.100377 2.059511 1.103730 2.174426 2.368993 18 H 3.370274 2.080630 1.098909 2.132179 2.939158 19 C 2.586357 1.420151 2.389491 3.798767 4.445629 20 H 3.654281 2.096784 2.668150 4.104760 4.515382 21 H 2.826170 2.129067 2.732814 4.212360 4.964614 22 H 2.518439 2.102934 3.356336 4.621868 5.273142 23 C 2.893023 3.877646 4.305977 3.790558 4.621232 24 C 4.308693 4.941346 4.956755 4.010796 4.692102 25 C 4.827115 5.004722 4.973746 3.795683 4.166885 26 C 4.772886 4.337779 3.946756 2.543679 2.743749 27 H 5.342440 4.878079 4.225402 2.750720 2.931681 28 O 5.676439 4.855810 4.418190 3.007196 2.663929 29 O 5.434704 5.701469 5.848249 4.732914 4.983727 30 H 4.419902 4.887237 4.655083 3.704497 4.445553 31 H 4.998114 5.903655 6.005119 5.101721 5.775390 32 H 3.266441 4.182176 4.786423 4.258518 4.934278 33 H 2.838668 4.344284 4.923326 4.646932 5.567205 34 O 2.651523 2.833441 2.637829 2.462579 3.538891 35 H 3.491516 3.723673 3.360530 2.795923 3.762690 36 O 7.373469 6.478511 6.374966 5.311664 4.733870 37 C 8.410781 7.506533 7.512234 6.581018 5.966405 38 H 8.433739 7.361527 7.404729 6.653086 5.990163 39 H 8.554486 7.892927 8.058847 7.158769 6.672628 40 H 9.341963 8.373178 8.242690 7.210246 6.503122 41 H 6.749826 6.068685 6.527877 6.027793 5.721577 42 H 4.922742 4.612586 5.531793 5.515249 5.605119 43 H 2.369895 3.366814 4.525237 4.661552 5.331839 44 H 2.589702 2.680088 4.007537 4.565206 5.093001 16 17 18 19 20 16 H 0.000000 17 H 2.795953 0.000000 18 H 2.150227 1.802524 0.000000 19 C 4.430832 2.580362 2.703314 0.000000 20 H 4.799504 2.373626 3.097825 1.102897 0.000000 21 H 4.596571 3.004672 2.578480 1.120307 1.774094 22 H 5.318705 3.586172 3.719191 1.100679 1.753296 23 C 4.014279 5.319409 4.557106 5.037790 5.933421 24 C 3.935063 5.945179 5.115878 6.223202 7.037641 25 C 3.983780 5.792784 5.413763 6.382405 7.035687 26 C 2.731696 4.641383 4.431463 5.757372 6.252254 27 H 2.498095 4.917202 4.490313 6.266322 6.751735 28 O 3.450615 4.816218 5.121109 6.231909 6.513533 29 O 5.073932 6.597507 6.407085 7.035133 7.661788 30 H 3.344679 5.658548 4.615968 6.142607 6.939010 31 H 4.979218 7.013591 6.110950 7.126590 7.995214 32 H 4.695047 5.694217 5.238295 5.318130 6.149607 33 H 4.782027 5.976143 5.015342 5.296721 6.296340 34 O 2.248927 3.729007 2.388418 3.907365 4.732767 35 H 2.311986 4.405954 3.086778 4.851873 5.640716 36 O 6.041665 6.469828 7.319642 7.652083 7.716765 37 C 7.373743 7.503022 8.511904 8.563578 8.538590 38 H 7.532350 7.256630 8.452608 8.287281 8.139076 39 H 7.962416 8.146114 9.054553 8.939751 9.000845 40 H 7.914291 8.197104 9.208651 9.462708 9.404903 41 H 7.015743 6.580104 7.581094 6.914641 6.951177 42 H 6.545607 5.726106 6.508503 5.200606 5.402974 43 H 5.389230 5.242605 5.114028 4.057741 4.853420 44 H 5.466844 4.414786 4.740693 2.964960 3.513235 21 22 23 24 25 21 H 0.000000 22 H 1.789831 0.000000 23 C 5.393684 5.174172 0.000000 24 C 6.515645 6.533656 1.580063 0.000000 25 C 6.893688 6.695062 2.271296 1.510035 0.000000 26 C 6.265500 6.280346 2.928299 2.374264 1.517492 27 H 6.623885 6.907343 3.512993 2.604361 2.178994 28 O 6.901566 6.748876 4.120700 3.717078 2.479845 29 O 7.658713 7.206186 2.898397 2.427507 1.209990 30 H 6.285656 6.602822 2.199239 1.095026 2.250940 31 H 7.378588 7.348471 2.202897 1.093314 2.185315 32 H 5.853894 5.299206 1.106305 2.196005 2.264633 33 H 5.506675 5.306196 1.102796 2.234005 3.243092 34 O 3.897722 4.505752 2.502846 2.937273 3.683725 35 H 4.831823 5.454159 2.541608 2.433336 3.336876 36 O 8.574739 7.923109 6.071959 5.972705 4.503405 37 C 9.556323 8.733439 7.256513 7.258386 5.785662 38 H 9.320118 8.434648 7.649973 7.822001 6.405576 39 H 9.948440 8.993390 7.281999 7.334457 5.878569 40 H 10.426678 9.701040 8.052299 7.882715 6.382493 41 H 7.984817 6.823446 6.191068 6.739852 5.506778 42 H 6.261882 4.833122 5.136380 6.194872 5.406105 43 H 4.762842 3.656449 2.759438 4.246183 4.230791 44 H 3.897903 2.410567 4.096065 5.520905 5.347612 26 27 28 29 30 26 C 0.000000 27 H 1.100676 0.000000 28 O 1.456094 2.093926 0.000000 29 O 2.472114 3.237699 2.893803 0.000000 30 H 2.494897 2.302643 3.939554 3.353629 0.000000 31 H 3.340596 3.493203 4.589220 2.714484 1.794489 32 H 3.156444 3.976928 4.052319 2.414791 3.078795 33 H 3.992031 4.464944 5.220926 3.757120 2.719310 34 O 3.236284 3.302882 4.459217 4.744862 2.436406 35 H 2.961195 2.783686 4.315838 4.484078 1.663699 36 O 4.141778 4.901033 2.840973 4.100221 6.506370 37 C 5.535464 6.313877 4.252676 5.221328 7.859273 38 H 6.014828 6.821139 4.728133 5.936349 8.380806 39 H 5.906576 6.756821 4.776282 5.116837 8.059163 40 H 6.074864 6.720909 4.717263 5.840080 8.427937 41 H 5.441978 6.465172 4.580227 4.950945 7.451274 42 H 5.464918 6.540097 5.173032 5.072370 6.894211 43 H 4.620489 5.536658 5.195777 4.295026 4.885115 44 H 5.288450 6.193850 5.589974 5.506360 5.970853 31 32 33 34 35 31 H 0.000000 32 H 2.637095 0.000000 33 H 2.440614 1.743526 0.000000 34 O 3.826273 3.454322 2.879165 0.000000 35 H 3.271483 3.569338 2.953958 0.958459 0.000000 36 O 6.641033 5.514702 7.114599 6.940609 6.965058 37 C 7.865014 6.579392 8.253202 8.239142 8.317641 38 H 8.510877 6.983098 8.634588 8.456468 8.644862 39 H 7.822265 6.482086 8.207786 8.569601 8.643119 40 H 8.461752 7.432062 9.075440 8.954014 8.954288 41 H 7.375202 5.364208 7.030290 7.341548 7.664016 42 H 6.839192 4.330160 5.728865 6.265974 6.807407 43 H 4.776612 2.220874 2.941896 4.120750 4.694702 44 H 6.238779 3.733786 4.396404 4.620282 5.392591 36 37 38 39 40 36 O 0.000000 37 C 1.413801 0.000000 38 H 2.085843 1.097897 0.000000 39 H 2.079308 1.099852 1.817684 0.000000 40 H 2.027848 1.099579 1.773733 1.776650 0.000000 41 H 2.748962 2.564709 2.334702 2.433845 3.654204 42 H 4.593535 4.871905 4.629396 4.739053 5.968833 43 H 6.116035 6.937158 7.017916 6.836012 7.951966 44 H 6.256429 6.951180 6.760837 7.004275 7.995182 41 42 43 44 41 H 0.000000 42 H 2.415111 0.000000 43 H 5.005970 3.086631 0.000000 44 H 4.816118 2.627568 1.747922 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.127664 -1.332349 -1.705000 2 6 0 0.234784 -1.200454 -1.039222 3 6 0 1.354376 -1.889644 -1.393299 4 6 0 2.573279 -1.609798 -0.797046 5 6 0 2.719016 -0.655063 0.170306 6 6 0 1.566565 0.018548 0.562131 7 6 0 0.375353 -0.298365 -0.015021 8 6 0 -0.688885 0.546276 0.640116 9 6 0 -1.840523 0.709503 -0.351465 10 6 0 -2.220507 -0.759827 -0.755972 11 1 0 -3.137250 -0.635786 -1.407330 12 7 0 -2.420023 -1.608414 0.328150 13 6 0 -2.346976 -1.122181 1.675415 14 6 0 -1.273740 -0.025555 1.927327 15 1 0 -0.458293 -0.325982 2.597795 16 1 0 -1.803949 0.792434 2.441319 17 1 0 -2.131298 -1.982167 2.332778 18 1 0 -3.306653 -0.667796 1.958532 19 6 0 -3.330743 -2.684875 0.158887 20 1 0 -3.083276 -3.537467 0.813279 21 1 0 -4.390419 -2.411816 0.398915 22 1 0 -3.318963 -3.088433 -0.865074 23 6 0 -1.410282 1.684797 -1.452670 24 6 0 -0.900901 2.979138 -0.703129 25 6 0 0.466699 2.414133 -0.402052 26 6 0 0.275566 1.734393 0.941154 27 1 0 -0.076419 2.441179 1.707997 28 8 0 1.480101 1.070607 1.419372 29 8 0 1.396462 2.352018 -1.173906 30 1 0 -1.573497 3.200954 0.132033 31 1 0 -0.874940 3.821012 -1.400201 32 1 0 -0.579002 1.286085 -2.064154 33 1 0 -2.196101 1.926072 -2.187813 34 8 0 -2.883392 1.181151 0.507055 35 1 0 -2.656719 2.086413 0.725602 36 8 0 3.901797 -0.258158 0.755367 37 6 0 5.061147 -1.001178 0.434954 38 1 0 4.920820 -2.073434 0.624571 39 1 0 5.377360 -0.811285 -0.601204 40 1 0 5.861885 -0.647145 1.100201 41 1 0 3.434018 -2.160213 -1.173406 42 1 0 1.299326 -2.612812 -2.208300 43 1 0 -1.137542 -0.775839 -2.671432 44 1 0 -1.308064 -2.375013 -1.986746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4556723 0.2566137 0.2124003 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2196.5620699491 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.53D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 -0.009888 -0.002124 -0.017273 Ang= -2.29 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) = -1054.08834183 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0084 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 0.001015355 0.011547855 0.009140347 2 6 -0.007945843 -0.004870453 -0.030162596 3 6 0.026331350 0.003747078 -0.003261876 4 6 0.036246102 -0.003670546 0.004916835 5 6 -0.022259403 0.005095851 0.029321544 6 6 0.017140049 -0.004178882 0.014506078 7 6 -0.012330863 -0.015129987 -0.006945146 8 6 0.018123312 0.004175261 0.009514935 9 6 -0.006054229 -0.024218283 0.017946868 10 6 0.013481400 0.062437010 -0.030072021 11 1 -0.003949103 -0.008481778 0.009337604 12 7 0.002211154 -0.026136854 0.018605798 13 6 -0.013211272 -0.006496198 0.012585870 14 6 -0.008063810 -0.009390005 0.004611431 15 1 0.005374165 -0.002816553 -0.003969700 16 1 0.005555000 -0.001755112 0.005438259 17 1 -0.002374509 0.002257747 -0.004542589 18 1 -0.001767759 -0.008562644 -0.001182104 19 6 0.003955118 -0.015453683 -0.020038997 20 1 -0.002110822 0.002853295 0.002366489 21 1 0.004011066 0.002734030 0.003310707 22 1 -0.003824145 0.002738575 0.002666453 23 6 -0.004329556 0.009548792 -0.021862912 24 6 0.034284853 0.023179481 -0.020491897 25 6 -0.035234397 0.000788933 0.011681430 26 6 0.001805582 -0.010454642 0.016464589 27 1 0.005626369 -0.000378023 0.003197183 28 8 -0.013251514 0.012070256 -0.001401819 29 8 -0.007933753 0.000306953 0.003748212 30 1 0.000296549 0.006330822 0.010474405 31 1 -0.001477728 -0.000340378 0.001699266 32 1 -0.009228413 -0.005627127 -0.004041492 33 1 -0.005386581 -0.007129379 -0.000225879 34 8 0.004205873 0.019150194 -0.042365952 35 1 -0.010166440 0.002382857 -0.000317790 36 8 -0.000081918 -0.004370690 -0.006619156 37 6 -0.001733591 0.001898897 0.008214940 38 1 0.002629189 0.001932846 -0.001777512 39 1 0.002717294 -0.003513020 -0.001639393 40 1 -0.001438511 0.000810193 -0.004648043 41 1 -0.003692551 -0.000251907 0.002450019 42 1 -0.000365642 -0.001036235 0.003409478 43 1 -0.002476531 -0.007443662 0.002990943 44 1 -0.004320897 -0.004280887 -0.003032810 ------------------------------------------------------------------- Cartesian Forces: Max 0.062437010 RMS 0.013094210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043386709 RMS 0.007602295 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 6.14D-02 DEPred=-4.11D-04 R=-1.49D+02 Trust test=-1.49D+02 RLast= 5.97D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94754. Iteration 1 RMS(Cart)= 0.16364822 RMS(Int)= 0.27784213 Iteration 2 RMS(Cart)= 0.06806507 RMS(Int)= 0.24669782 Iteration 3 RMS(Cart)= 0.03569890 RMS(Int)= 0.22263581 Iteration 4 RMS(Cart)= 0.02364608 RMS(Int)= 0.20179233 Iteration 5 RMS(Cart)= 0.02001451 RMS(Int)= 0.18152040 Iteration 6 RMS(Cart)= 0.02004373 RMS(Int)= 0.16125028 Iteration 7 RMS(Cart)= 0.02005456 RMS(Int)= 0.14098055 Iteration 8 RMS(Cart)= 0.02006196 RMS(Int)= 0.12071147 Iteration 9 RMS(Cart)= 0.02006569 RMS(Int)= 0.10044343 Iteration 10 RMS(Cart)= 0.02006612 RMS(Int)= 0.08017718 Iteration 11 RMS(Cart)= 0.02006426 RMS(Int)= 0.05991456 Iteration 12 RMS(Cart)= 0.02006160 RMS(Int)= 0.03966111 Iteration 13 RMS(Cart)= 0.02005973 RMS(Int)= 0.01944547 Iteration 14 RMS(Cart)= 0.01913269 RMS(Int)= 0.00189107 Iteration 15 RMS(Cart)= 0.00183526 RMS(Int)= 0.00055915 Iteration 16 RMS(Cart)= 0.00000992 RMS(Int)= 0.00055912 Iteration 17 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87643 -0.00141 -0.01113 0.00000 -0.01134 2.86509 R2 2.94139 0.00200 -0.01123 0.00000 -0.01137 2.93002 R3 2.10753 -0.00836 -0.02694 0.00000 -0.02694 2.08058 R4 2.06929 0.00050 0.00263 0.00000 0.00263 2.07192 R5 2.57297 0.03682 0.06617 0.00000 0.06617 2.63914 R6 2.59279 0.01546 0.03054 0.00000 0.03066 2.62346 R7 2.61818 0.02176 0.03092 0.00000 0.03079 2.64897 R8 2.06165 -0.00183 -0.00589 0.00000 -0.00589 2.05576 R9 2.58314 0.03253 0.07020 0.00000 0.07007 2.65321 R10 2.05752 -0.00199 -0.00736 0.00000 -0.00736 2.05017 R11 2.62898 0.01179 0.01472 0.00000 0.01472 2.64370 R12 2.60399 -0.00698 -0.02867 0.00000 -0.02867 2.57532 R13 2.57206 0.02296 0.04107 0.00000 0.04085 2.61291 R14 2.56973 0.02119 0.02556 0.00000 0.02498 2.59470 R15 2.85043 0.01075 0.01310 0.00000 0.01361 2.86405 R16 2.88834 0.03453 0.02230 0.00000 0.02261 2.91096 R17 2.88204 0.01865 0.06133 0.00000 0.06139 2.94343 R18 2.94725 0.01559 -0.01016 0.00000 -0.00938 2.93787 R19 2.96810 -0.00217 -0.02170 0.00000 -0.02192 2.94618 R20 2.89625 0.00761 0.01166 0.00000 0.01136 2.90761 R21 2.70375 0.01459 0.02029 0.00000 0.02029 2.72404 R22 2.13804 -0.01133 -0.04555 0.00000 -0.04555 2.09249 R23 2.62884 0.04339 0.15547 0.00000 0.15532 2.78417 R24 2.71021 0.01650 0.03939 0.00000 0.03945 2.74966 R25 2.68370 0.01349 0.05066 0.00000 0.05066 2.73435 R26 2.93844 0.00415 -0.02643 0.00000 -0.02651 2.91193 R27 2.08575 -0.00403 -0.01150 0.00000 -0.01150 2.07424 R28 2.07664 0.00231 0.01511 0.00000 0.01511 2.09174 R29 2.07417 -0.00179 -0.00615 0.00000 -0.00615 2.06802 R30 2.08249 -0.00645 -0.01246 0.00000 -0.01246 2.07003 R31 2.08417 -0.00224 -0.01199 0.00000 -0.01199 2.07219 R32 2.11707 -0.00548 -0.01781 0.00000 -0.01781 2.09926 R33 2.07998 -0.00347 -0.00902 0.00000 -0.00902 2.07096 R34 2.98589 0.00338 -0.06575 0.00000 -0.06603 2.91986 R35 2.09061 -0.01109 -0.02130 0.00000 -0.02130 2.06931 R36 2.08398 -0.00305 -0.01219 0.00000 -0.01219 2.07179 R37 2.85355 0.01256 0.01515 0.00000 0.01537 2.86892 R38 2.06930 -0.00525 0.00539 0.00000 0.00539 2.07469 R39 2.06606 -0.00046 0.00046 0.00000 0.00046 2.06653 R40 2.86764 0.01033 0.05574 0.00000 0.05609 2.92373 R41 2.28655 -0.00425 0.00304 0.00000 0.00304 2.28959 R42 2.07998 -0.00529 -0.01024 0.00000 -0.01024 2.06974 R43 2.75162 0.00161 -0.00134 0.00000 -0.00142 2.75020 R44 1.81123 0.00810 0.01572 0.00000 0.01572 1.82695 R45 2.67170 0.00176 0.00708 0.00000 0.00708 2.67878 R46 2.07473 -0.00010 0.00145 0.00000 0.00145 2.07618 R47 2.07842 -0.00093 -0.00248 0.00000 -0.00248 2.07594 R48 2.07790 -0.00399 -0.01431 0.00000 -0.01431 2.06360 A1 1.90698 0.00827 0.03301 0.00000 0.03300 1.93999 A2 1.92167 -0.00005 -0.00732 0.00000 -0.00721 1.91446 A3 1.92038 -0.00244 0.02246 0.00000 0.02234 1.94272 A4 1.91621 -0.00491 0.00472 0.00000 0.00477 1.92098 A5 1.97300 -0.00423 -0.07887 0.00000 -0.07891 1.89408 A6 1.82422 0.00299 0.02521 0.00000 0.02523 1.84945 A7 2.18758 0.00571 0.00759 0.00000 0.00738 2.19495 A8 2.06596 -0.00442 -0.00862 0.00000 -0.00838 2.05758 A9 2.02938 -0.00129 -0.00401 0.00000 -0.00386 2.02552 A10 2.10513 0.00005 0.00687 0.00000 0.00694 2.11207 A11 2.08094 0.00304 0.01642 0.00000 0.01643 2.09737 A12 2.09414 -0.00306 -0.02059 0.00000 -0.02058 2.07356 A13 2.14055 -0.00406 -0.01025 0.00000 -0.01032 2.13023 A14 2.03155 0.00606 0.03529 0.00000 0.03533 2.06689 A15 2.10996 -0.00202 -0.02481 0.00000 -0.02476 2.08520 A16 2.03664 -0.00011 -0.00618 0.00000 -0.00615 2.03049 A17 2.20577 -0.00143 -0.00576 0.00000 -0.00577 2.20000 A18 2.03980 0.00158 0.01268 0.00000 0.01267 2.05247 A19 2.08614 0.00634 0.01988 0.00000 0.02015 2.10629 A20 2.22034 0.00366 -0.00637 0.00000 -0.00651 2.21383 A21 1.97339 -0.00996 -0.01118 0.00000 -0.01125 1.96214 A22 2.16433 -0.00113 -0.00863 0.00000 -0.00892 2.15540 A23 2.23966 -0.00010 -0.00074 0.00000 -0.00065 2.23901 A24 1.87857 0.00122 0.00801 0.00000 0.00825 1.88682 A25 1.88561 0.00107 -0.00431 0.00000 -0.00458 1.88102 A26 2.01218 -0.00628 -0.05654 0.00000 -0.05660 1.95558 A27 1.64498 0.00431 0.05483 0.00000 0.05498 1.69996 A28 1.87408 0.00497 0.03505 0.00000 0.03517 1.90925 A29 2.10575 -0.00282 -0.03095 0.00000 -0.03033 2.07542 A30 1.93892 -0.00235 -0.00523 0.00000 -0.00587 1.93305 A31 1.82292 -0.00684 0.01166 0.00000 0.01194 1.83486 A32 1.89925 0.00015 0.04348 0.00000 0.04417 1.94341 A33 1.76718 0.02176 0.14452 0.00000 0.14436 1.91154 A34 2.06937 0.00159 -0.07930 0.00000 -0.07995 1.98942 A35 1.86145 -0.00158 0.07090 0.00000 0.07178 1.93323 A36 2.01084 -0.01132 -0.15879 0.00000 -0.15885 1.85199 A37 1.90844 0.00788 0.05434 0.00000 0.05450 1.96294 A38 1.83196 0.00256 0.05939 0.00000 0.05955 1.89152 A39 1.92995 -0.00900 -0.05649 0.00000 -0.05628 1.87367 A40 1.81495 -0.00349 0.03894 0.00000 0.03912 1.85406 A41 1.98738 -0.00162 -0.03197 0.00000 -0.03204 1.95534 A42 1.98158 0.00470 -0.05540 0.00000 -0.05568 1.92590 A43 2.11527 0.00486 -0.03611 0.00000 -0.03563 2.07964 A44 2.05044 -0.00467 -0.06506 0.00000 -0.06492 1.98552 A45 1.98407 0.00102 -0.00662 0.00000 -0.00634 1.97773 A46 2.01135 -0.00751 -0.04927 0.00000 -0.04879 1.96257 A47 1.88103 0.00010 -0.01293 0.00000 -0.01309 1.86794 A48 1.91530 0.00377 0.04999 0.00000 0.04984 1.96514 A49 1.89457 0.00399 0.01325 0.00000 0.01307 1.90764 A50 1.84357 0.00424 0.06464 0.00000 0.06459 1.90816 A51 1.91706 -0.00469 -0.06934 0.00000 -0.06930 1.84776 A52 1.97401 0.00564 0.00949 0.00000 0.01040 1.98441 A53 1.91058 -0.00088 -0.01756 0.00000 -0.01771 1.89287 A54 1.87534 -0.00119 0.02435 0.00000 0.02414 1.89948 A55 2.00281 -0.00316 -0.07228 0.00000 -0.07270 1.93011 A56 1.84104 -0.00186 0.04161 0.00000 0.04157 1.88262 A57 1.85012 0.00120 0.02069 0.00000 0.02075 1.87088 A58 1.95126 -0.00345 -0.03208 0.00000 -0.03207 1.91919 A59 1.97827 0.00064 0.00458 0.00000 0.00458 1.98286 A60 1.96268 -0.00476 -0.03516 0.00000 -0.03514 1.92754 A61 1.84786 0.00266 0.02856 0.00000 0.02855 1.87641 A62 1.84019 0.00458 0.03646 0.00000 0.03649 1.87668 A63 1.87424 0.00115 0.00310 0.00000 0.00311 1.87735 A64 1.84516 0.00948 0.06421 0.00000 0.06583 1.91100 A65 1.95922 -0.00757 -0.01585 0.00000 -0.01575 1.94347 A66 2.00222 -0.00306 -0.09736 0.00000 -0.09831 1.90390 A67 1.89145 -0.00604 0.01595 0.00000 0.01571 1.90717 A68 1.94628 0.00209 -0.02643 0.00000 -0.02722 1.91906 A69 1.81916 0.00435 0.05956 0.00000 0.05986 1.87902 A70 1.65093 0.00981 0.25712 0.00000 0.26057 1.91150 A71 1.90680 -0.00376 -0.01456 0.00000 -0.01607 1.89073 A72 1.91344 0.00589 0.03797 0.00000 0.03700 1.95044 A73 2.07147 -0.01215 -0.14995 0.00000 -0.15000 1.92147 A74 1.97549 0.00275 -0.08232 0.00000 -0.08280 1.89268 A75 1.92290 -0.00011 -0.02697 0.00000 -0.02584 1.89707 A76 1.80289 0.01925 0.20171 0.00000 0.20628 2.00917 A77 2.19931 -0.00852 -0.04499 0.00000 -0.04685 2.15246 A78 2.26325 -0.01224 -0.13992 0.00000 -0.14178 2.12146 A79 1.82169 0.00131 0.15425 0.00000 0.15682 1.97852 A80 2.01076 -0.00099 -0.03526 0.00000 -0.03580 1.97495 A81 1.80048 -0.00037 0.03152 0.00000 0.03127 1.83175 A82 1.94908 -0.00397 -0.05319 0.00000 -0.05376 1.89532 A83 1.97220 0.00398 -0.06067 0.00000 -0.06179 1.91041 A84 1.90547 0.00052 -0.03749 0.00000 -0.03721 1.86825 A85 1.77037 0.00920 0.05544 0.00000 0.05632 1.82669 A86 1.85021 0.01185 0.04754 0.00000 0.04754 1.89775 A87 2.04459 0.00110 0.01203 0.00000 0.01203 2.05662 A88 1.94907 0.00077 -0.00101 0.00000 -0.00101 1.94806 A89 1.93749 0.00260 0.00862 0.00000 0.00862 1.94611 A90 1.86590 -0.00348 -0.01763 0.00000 -0.01763 1.84827 A91 1.94773 -0.00471 -0.04035 0.00000 -0.04035 1.90739 A92 1.87868 0.00273 0.02717 0.00000 0.02717 1.90585 A93 1.88074 0.00222 0.02605 0.00000 0.02605 1.90679 D1 2.82274 0.00409 0.14649 0.00000 0.14633 2.96907 D2 -0.34462 0.00388 0.05881 0.00000 0.05875 -0.28586 D3 -1.35465 0.00322 0.16900 0.00000 0.16895 -1.18569 D4 1.76118 0.00301 0.08131 0.00000 0.08137 1.84256 D5 0.64696 0.00541 0.20851 0.00000 0.20847 0.85543 D6 -2.52039 0.00520 0.12083 0.00000 0.12089 -2.39950 D7 0.94804 0.00167 -0.10405 0.00000 -0.10374 0.84430 D8 2.88606 0.00223 0.00253 0.00000 0.00262 2.88869 D9 -1.25368 0.00444 -0.06069 0.00000 -0.06063 -1.31431 D10 -1.16109 -0.00040 -0.11942 0.00000 -0.11924 -1.28032 D11 0.77693 0.00016 -0.01283 0.00000 -0.01287 0.76406 D12 2.92038 0.00237 -0.07605 0.00000 -0.07612 2.84425 D13 3.09277 0.00166 -0.10673 0.00000 -0.10653 2.98624 D14 -1.25240 0.00222 -0.00014 0.00000 -0.00016 -1.25256 D15 0.89104 0.00443 -0.06336 0.00000 -0.06341 0.82763 D16 3.04319 -0.00105 -0.03657 0.00000 -0.03634 3.00685 D17 -0.01552 -0.00129 -0.09832 0.00000 -0.09815 -0.11367 D18 -0.07312 -0.00080 0.04977 0.00000 0.04988 -0.02324 D19 -3.13183 -0.00104 -0.01198 0.00000 -0.01193 3.13943 D20 -3.01176 0.00239 0.08065 0.00000 0.08038 -2.93138 D21 0.08697 0.00225 0.04800 0.00000 0.04784 0.13481 D22 0.10640 0.00231 0.00172 0.00000 0.00148 0.10788 D23 -3.07806 0.00217 -0.03093 0.00000 -0.03106 -3.10912 D24 0.01117 -0.00104 -0.05466 0.00000 -0.05460 -0.04343 D25 -3.07996 -0.00045 -0.05985 0.00000 -0.05993 -3.13989 D26 3.06925 -0.00051 0.00793 0.00000 0.00812 3.07737 D27 -0.02188 0.00008 0.00274 0.00000 0.00279 -0.01909 D28 0.02439 0.00121 0.00440 0.00000 0.00426 0.02865 D29 -3.06825 0.00010 -0.02150 0.00000 -0.02170 -3.08995 D30 3.11332 0.00082 0.01133 0.00000 0.01134 3.12465 D31 0.02068 -0.00029 -0.01457 0.00000 -0.01462 0.00606 D32 0.00512 0.00028 0.04735 0.00000 0.04738 0.05250 D33 -3.04274 0.00026 0.00372 0.00000 0.00334 -3.03940 D34 3.10254 0.00120 0.07052 0.00000 0.07058 -3.11007 D35 0.05467 0.00118 0.02689 0.00000 0.02654 0.08121 D36 -0.12668 0.00075 0.15158 0.00000 0.15160 0.02492 D37 3.06394 -0.00032 0.12584 0.00000 0.12582 -3.09342 D38 -0.07352 -0.00240 -0.05284 0.00000 -0.05265 -0.12617 D39 3.10336 -0.00227 -0.02578 0.00000 -0.02569 3.07768 D40 2.98698 -0.00182 -0.01510 0.00000 -0.01457 2.97241 D41 -0.11933 -0.00169 0.01196 0.00000 0.01240 -0.10693 D42 2.66508 0.00350 0.13451 0.00000 0.13426 2.79934 D43 -0.38788 0.00279 0.09253 0.00000 0.09185 -0.29603 D44 -0.41295 -0.00284 -0.08085 0.00000 -0.08047 -0.49342 D45 1.68287 0.00024 -0.07524 0.00000 -0.07495 1.60792 D46 -2.58035 -0.00200 -0.07032 0.00000 -0.07057 -2.65092 D47 2.69135 -0.00300 -0.10980 0.00000 -0.10932 2.58203 D48 -1.49601 0.00008 -0.10418 0.00000 -0.10380 -1.59981 D49 0.52396 -0.00216 -0.09927 0.00000 -0.09943 0.42453 D50 0.94111 -0.00407 0.00589 0.00000 0.00572 0.94683 D51 -1.28507 -0.00177 0.06934 0.00000 0.06936 -1.21571 D52 2.87266 -0.00027 0.15202 0.00000 0.15196 3.02462 D53 -1.23944 -0.00014 0.05603 0.00000 0.05601 -1.18343 D54 2.81758 0.00215 0.11949 0.00000 0.11964 2.93722 D55 0.69212 0.00366 0.20216 0.00000 0.20225 0.89437 D56 2.79942 0.00073 0.05599 0.00000 0.05619 2.85561 D57 0.57325 0.00302 0.11945 0.00000 0.11982 0.69307 D58 -1.55221 0.00453 0.20212 0.00000 0.20243 -1.34978 D59 -1.39442 -0.00343 -0.20540 0.00000 -0.20509 -1.59951 D60 0.86258 -0.00390 -0.30754 0.00000 -0.30737 0.55521 D61 2.86423 -0.00357 -0.27927 0.00000 -0.27922 2.58501 D62 0.70771 -0.00245 -0.22243 0.00000 -0.22236 0.48535 D63 2.96472 -0.00292 -0.32457 0.00000 -0.32465 2.64007 D64 -1.31682 -0.00259 -0.29630 0.00000 -0.29650 -1.61332 D65 3.04448 -0.00397 -0.23897 0.00000 -0.23849 2.80600 D66 -0.98170 -0.00443 -0.34110 0.00000 -0.34077 -1.32247 D67 1.01995 -0.00410 -0.31283 0.00000 -0.31262 0.70733 D68 1.31878 0.00833 0.17396 0.00000 0.17331 1.49209 D69 -2.82074 0.00367 0.19767 0.00000 0.19785 -2.62289 D70 -0.74601 0.00354 0.15404 0.00000 0.15414 -0.59186 D71 -0.66894 0.00506 0.15376 0.00000 0.15303 -0.51592 D72 1.47472 0.00040 0.17747 0.00000 0.17757 1.65228 D73 -2.73373 0.00027 0.13384 0.00000 0.13386 -2.59987 D74 -2.88405 0.00271 0.13586 0.00000 0.13501 -2.74904 D75 -0.74039 -0.00195 0.15956 0.00000 0.15955 -0.58084 D76 1.33435 -0.00208 0.11594 0.00000 0.11585 1.45019 D77 -1.28752 0.00728 0.08007 0.00000 0.07977 -1.20775 D78 3.04641 0.00282 -0.03737 0.00000 -0.03753 3.00888 D79 0.88093 0.00039 0.02367 0.00000 0.02377 0.90470 D80 0.82958 0.00304 0.09531 0.00000 0.09569 0.92526 D81 -1.11967 -0.00141 -0.02214 0.00000 -0.02161 -1.14128 D82 2.99803 -0.00385 0.03891 0.00000 0.03969 3.03772 D83 3.13339 -0.01350 -0.12120 0.00000 -0.12117 3.01222 D84 1.18414 -0.01796 -0.23864 0.00000 -0.23847 0.94567 D85 -0.98135 -0.02039 -0.17760 0.00000 -0.17717 -1.15851 D86 -0.92195 -0.00129 -0.05947 0.00000 -0.06009 -0.98204 D87 1.13697 -0.00682 -0.00816 0.00000 -0.00801 1.12896 D88 -3.07388 -0.00897 -0.00879 0.00000 -0.00897 -3.08285 D89 -2.99982 0.00661 -0.05325 0.00000 -0.05439 -3.05421 D90 -0.94090 0.00108 -0.00194 0.00000 -0.00231 -0.94321 D91 1.13143 -0.00107 -0.00256 0.00000 -0.00326 1.12817 D92 1.04764 0.01941 0.04912 0.00000 0.04906 1.09670 D93 3.10656 0.01388 0.10043 0.00000 0.10114 -3.07549 D94 -1.10429 0.01173 0.09980 0.00000 0.10018 -1.00411 D95 1.27027 0.00321 2.76074 0.00000 2.76149 -2.25142 D96 -3.11111 0.00362 2.87562 0.00000 2.87565 -0.23545 D97 -0.77537 -0.00544 2.70835 0.00000 2.70757 1.93220 D98 2.21298 -0.00389 0.04263 0.00000 0.04300 2.25598 D99 -1.49436 -0.00133 -0.12782 0.00000 -0.12781 -1.62217 D100 0.05616 -0.00608 0.03639 0.00000 0.03657 0.09272 D101 2.63200 -0.00353 -0.13406 0.00000 -0.13423 2.49776 D102 -2.01650 -0.00377 0.04694 0.00000 0.04727 -1.96923 D103 0.55934 -0.00121 -0.12351 0.00000 -0.12353 0.43581 D104 -0.63299 0.00030 -0.19389 0.00000 -0.19415 -0.82714 D105 -2.75123 0.00007 -0.17076 0.00000 -0.17088 -2.92211 D106 1.44486 0.00352 -0.10696 0.00000 -0.10702 1.33784 D107 3.05460 -0.00039 -0.00650 0.00000 -0.00667 3.04794 D108 0.93637 -0.00063 0.01662 0.00000 0.01660 0.95297 D109 -1.15073 0.00282 0.08042 0.00000 0.08046 -1.07027 D110 2.66100 -0.00191 0.22761 0.00000 0.22764 2.88864 D111 -1.53528 -0.00051 0.24447 0.00000 0.24451 -1.29076 D112 0.59474 -0.00216 0.22551 0.00000 0.22556 0.82030 D113 -1.00498 0.00186 0.05915 0.00000 0.05910 -0.94589 D114 1.08192 0.00326 0.07601 0.00000 0.07597 1.15790 D115 -3.07125 0.00161 0.05705 0.00000 0.05702 -3.01423 D116 0.21094 0.00225 0.28761 0.00000 0.28763 0.49856 D117 -1.99798 0.00122 0.36216 0.00000 0.36225 -1.63573 D118 2.25573 0.00265 0.35083 0.00000 0.35098 2.60672 D119 2.32183 0.00031 0.24860 0.00000 0.24856 2.57039 D120 0.11291 -0.00073 0.32315 0.00000 0.32319 0.43610 D121 -1.91656 0.00071 0.31183 0.00000 0.31192 -1.60464 D122 -1.90625 -0.00096 0.20871 0.00000 0.20859 -1.69766 D123 2.16802 -0.00199 0.28326 0.00000 0.28321 2.45123 D124 0.13855 -0.00056 0.27193 0.00000 0.27194 0.41049 D125 1.41508 -0.01341 -0.27977 0.00000 -0.27844 1.13664 D126 -0.72394 -0.00334 -0.23598 0.00000 -0.23546 -0.95940 D127 -2.83275 -0.00451 -0.21678 0.00000 -0.21611 -3.04887 D128 -0.68864 -0.00658 -0.30809 0.00000 -0.30757 -0.99622 D129 -2.82766 0.00349 -0.26430 0.00000 -0.26460 -3.09226 D130 1.34671 0.00232 -0.24510 0.00000 -0.24525 1.10146 D131 -2.68117 -0.00944 -0.37459 0.00000 -0.37384 -3.05500 D132 1.46300 0.00063 -0.33080 0.00000 -0.33086 1.13214 D133 -0.64581 -0.00054 -0.31160 0.00000 -0.31152 -0.95733 D134 -1.56455 0.01694 0.58875 0.00000 0.58835 -0.97620 D135 1.39124 0.00828 0.76029 0.00000 0.75998 2.15122 D136 0.44080 0.01458 0.65907 0.00000 0.66015 1.10096 D137 -2.88660 0.00593 0.83062 0.00000 0.83178 -2.05482 D138 2.73515 0.00464 0.43999 0.00000 0.43925 -3.10879 D139 -0.59225 -0.00402 0.61154 0.00000 0.61088 0.01862 D140 1.16676 -0.01178 -0.51375 0.00000 -0.51286 0.65390 D141 -1.01661 -0.00909 -0.54046 0.00000 -0.54036 -1.55697 D142 3.11023 -0.00973 -0.41946 0.00000 -0.41802 2.69221 D143 -1.77944 -0.00345 -0.69448 0.00000 -0.69435 -2.47379 D144 2.32037 -0.00076 -0.72119 0.00000 -0.72185 1.59853 D145 0.16403 -0.00140 -0.60019 0.00000 -0.59951 -0.43548 D146 0.72105 -0.00383 -0.15483 0.00000 -0.15438 0.56667 D147 -1.23547 -0.00684 -0.32490 0.00000 -0.32682 -1.56229 D148 2.86751 -0.00493 -0.19751 0.00000 -0.19767 2.66984 D149 -0.94227 0.00101 -0.13431 0.00000 -0.13431 -1.07658 D150 1.24348 -0.00262 -0.18126 0.00000 -0.18126 1.06222 D151 -2.99290 -0.00060 -0.15583 0.00000 -0.15583 3.13445 Item Value Threshold Converged? Maximum Force 0.043387 0.000450 NO RMS Force 0.007602 0.000300 NO Maximum Displacement 2.480672 0.001800 NO RMS Displacement 0.296572 0.001200 NO Predicted change in Energy=-1.221712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001040 0.090469 -0.046120 2 6 0 0.057413 0.008878 1.466695 3 6 0 1.221082 -0.010608 2.238650 4 6 0 1.161867 0.073442 3.636650 5 6 0 -0.052779 0.231828 4.322813 6 6 0 -1.209704 0.266026 3.536991 7 6 0 -1.138257 0.086184 2.167908 8 6 0 -2.550762 0.086011 1.618510 9 6 0 -2.504071 0.687208 0.201030 10 6 0 -1.441003 -0.157957 -0.564624 11 1 0 -1.491797 0.165521 -1.622402 12 7 0 -1.703132 -1.603840 -0.457962 13 6 0 -2.917213 -2.057249 0.203571 14 6 0 -3.152030 -1.349310 1.551955 15 1 0 -2.733852 -1.938515 2.373885 16 1 0 -4.233441 -1.287585 1.715274 17 1 0 -2.806415 -3.135816 0.374561 18 1 0 -3.816134 -1.942337 -0.432014 19 6 0 -1.398442 -2.342183 -1.664486 20 1 0 -1.365071 -3.416545 -1.447548 21 1 0 -2.138125 -2.188465 -2.478916 22 1 0 -0.414967 -2.053061 -2.052036 23 6 0 -2.194405 2.193823 0.241505 24 6 0 -3.238560 2.911202 1.126100 25 6 0 -3.098691 2.437295 2.561610 26 6 0 -3.210454 0.907218 2.761913 27 1 0 -4.263290 0.652117 2.923308 28 8 0 -2.488831 0.521851 3.965565 29 8 0 -2.898703 3.185705 3.493202 30 1 0 -4.239130 2.668846 0.744711 31 1 0 -3.109315 3.996910 1.106060 32 1 0 -1.191985 2.384290 0.638966 33 1 0 -2.229481 2.594535 -0.778383 34 8 0 -3.799611 0.561608 -0.418420 35 1 0 -3.689386 0.156727 -1.289387 36 8 0 -0.199814 0.378936 5.669646 37 6 0 0.973529 0.404989 6.464648 38 1 0 1.536314 -0.535348 6.386505 39 1 0 1.627868 1.243382 6.189451 40 1 0 0.634334 0.535947 7.494346 41 1 0 2.091965 0.056098 4.194887 42 1 0 2.195060 -0.072150 1.758006 43 1 0 0.354973 1.077908 -0.378401 44 1 0 0.667971 -0.643393 -0.510874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516140 0.000000 3 C 2.593062 1.396574 0.000000 4 C 3.862050 2.435712 1.401776 0.000000 5 C 4.371525 2.866925 2.454634 1.404019 0.000000 6 C 3.785548 2.440869 2.769645 2.381463 1.398985 7 C 2.489015 1.388273 2.362382 2.729090 2.417248 8 C 3.045011 2.613728 3.823704 4.225714 3.684350 9 C 2.585023 2.936535 4.302976 5.061550 4.817188 10 C 1.550501 2.529692 3.868689 4.947644 5.095697 11 H 2.170865 3.459351 4.722124 5.891353 6.117250 12 N 2.436680 3.066705 4.284989 5.271370 5.380441 13 C 3.630303 3.835722 5.045370 5.741495 5.514798 14 C 3.815173 3.486040 4.624693 4.997988 4.447810 15 H 4.176297 3.522285 4.401887 4.562803 3.961926 16 H 4.786935 4.489325 5.626403 5.886716 5.156142 17 H 4.296045 4.391283 5.427935 6.057047 5.874710 18 H 4.340064 4.734629 6.019765 6.737796 6.441911 19 C 3.238771 4.177475 5.247153 6.363369 6.654628 20 H 4.015436 4.716969 5.645941 6.664420 6.951964 21 H 3.959693 5.021608 6.187306 7.307963 7.514652 22 H 2.964751 4.105630 5.025758 6.274517 6.781636 23 C 3.052487 3.368347 4.529200 5.223752 5.009298 24 C 4.451086 4.404875 5.446388 5.806849 5.248544 25 C 4.680095 4.130017 4.975638 4.989576 4.152530 26 C 4.341942 3.628162 4.555734 4.536247 3.586568 27 H 5.224914 4.604776 5.566534 5.502368 4.456867 28 O 4.740128 3.604283 4.126645 3.692811 2.479131 29 O 5.523019 4.789320 5.363110 5.118104 4.184845 30 H 5.023430 5.104603 6.263006 6.653586 6.022243 31 H 5.123394 5.105157 6.007936 6.327755 5.819429 32 H 2.673819 2.808686 3.757316 4.457213 4.416063 33 H 3.431108 4.117752 5.272157 6.111437 6.028483 34 O 3.845740 4.328487 5.709186 6.426364 6.052007 35 H 3.892813 4.653638 6.048780 6.914292 6.687850 36 O 5.726491 4.227045 3.733955 2.465882 1.362799 37 C 6.590812 5.096637 4.253594 2.853588 2.381334 38 H 6.643325 5.166030 4.192783 2.841222 2.715254 39 H 6.547128 5.127841 4.164948 2.846526 2.707795 40 H 7.580289 6.078094 5.316516 3.920972 3.259331 41 H 4.729481 3.403626 2.142371 1.084902 2.155730 42 H 2.846783 2.158926 1.087860 2.148950 3.423947 43 H 1.100997 2.153078 2.963776 4.216712 4.794113 44 H 1.096415 2.170027 2.875105 4.237894 4.964879 6 7 8 9 10 6 C 0.000000 7 C 1.382692 0.000000 8 C 2.347640 1.515589 0.000000 9 C 3.602974 2.468864 1.540412 0.000000 10 C 4.129953 2.760071 2.461129 1.559051 0.000000 11 H 5.168077 3.807589 3.410460 2.149828 1.107300 12 N 4.438414 3.173399 2.808168 2.514891 1.473318 13 C 4.407367 3.408462 2.594205 2.775381 2.525199 14 C 3.212836 2.548593 1.557594 2.528291 2.971000 15 H 2.921616 2.586070 2.168598 3.415922 3.671060 16 H 3.856857 3.416473 2.174290 3.030423 3.777790 17 H 4.911515 4.047237 3.463082 3.838885 3.407941 18 H 5.236731 4.248002 3.149605 3.006121 2.973692 19 C 5.821833 4.544437 4.242879 3.725557 2.445885 20 H 6.199283 5.039056 4.803590 4.566828 3.376940 21 H 6.563356 5.269416 4.704509 3.947850 2.876362 22 H 6.103032 4.786172 4.755013 4.117005 2.618504 23 C 3.942876 3.044441 2.542834 1.538642 2.597754 24 C 4.114075 3.671152 2.949108 2.518209 3.938209 25 C 3.038758 3.086426 2.591949 2.998119 4.388234 26 C 2.239391 2.306716 1.554653 2.665616 3.915533 27 H 3.138481 3.264467 2.226147 3.241433 4.559297 28 O 1.373058 2.290290 2.387983 3.768197 4.699223 29 O 3.373301 3.802973 3.639181 4.151701 5.456273 30 H 4.769465 4.279141 3.207047 2.689407 4.187444 31 H 4.841224 4.506259 3.983682 3.484182 4.778845 32 H 3.589695 2.760768 2.843918 2.189393 2.823766 33 H 5.008428 4.020351 3.484395 2.161606 2.871167 34 O 4.737116 3.741380 2.436164 1.441498 2.470259 35 H 5.427219 4.297223 3.123673 1.976797 2.383177 36 O 2.362380 3.637107 4.693023 5.942255 6.379257 37 C 3.654721 4.798255 6.000619 7.169816 7.453693 38 H 4.037641 5.033508 6.310631 7.488623 7.571330 39 H 4.005319 5.016309 6.300314 7.296810 7.549784 40 H 4.374242 5.631635 6.698711 7.941343 8.350780 41 H 3.373117 3.813644 5.309758 6.121499 5.931326 42 H 3.856367 3.362155 4.750505 5.008256 4.315429 43 H 4.293910 3.113991 3.662623 2.943215 2.188052 44 H 4.553891 3.312192 3.927665 3.512714 2.164789 11 12 13 14 15 11 H 0.000000 12 N 2.128666 0.000000 13 C 3.210404 1.455060 0.000000 14 C 3.889425 2.490754 1.540927 0.000000 15 H 4.684013 3.032120 2.181280 1.094351 0.000000 16 H 4.557215 3.350438 2.147111 1.095414 1.762454 17 H 4.076138 2.063317 1.097642 2.167327 2.331543 18 H 3.355985 2.140101 1.106903 2.174592 3.007395 19 C 2.509794 1.446957 2.424353 3.795571 4.272553 20 H 3.588570 2.092718 2.642541 4.057549 4.319894 21 H 2.587007 2.148316 2.796414 4.240295 4.895615 22 H 2.503248 2.098152 3.368830 4.579905 4.997912 23 C 2.842853 3.892666 4.312251 3.897194 4.681268 24 C 4.259602 5.025176 5.063579 4.282616 5.033035 25 C 5.024840 5.234135 5.078800 3.919263 4.395004 26 C 4.767192 4.352589 3.926725 2.561120 2.911342 27 H 5.346161 4.803826 4.068115 2.668562 3.058173 28 O 5.687392 4.970260 4.581252 3.125155 2.940558 29 O 6.104941 6.323040 6.189554 4.939532 5.247635 30 H 4.406552 5.112099 4.937234 4.240166 5.113497 31 H 4.973973 5.982635 6.124070 5.364953 6.080923 32 H 3.182233 4.167698 4.784689 4.314522 4.906520 33 H 2.675192 4.243355 4.803780 4.672845 5.544341 34 O 2.632957 3.014292 2.832651 2.820167 3.896591 35 H 2.222695 2.781379 2.779725 3.260387 4.326968 36 O 7.408693 6.613542 6.572459 5.353298 4.759618 37 C 8.457869 7.689111 7.771844 6.650741 5.997585 38 H 8.590883 7.647380 7.770377 6.783509 6.025306 39 H 8.480515 7.961804 8.208695 7.146737 6.611173 40 H 9.368711 8.560470 8.514314 7.294023 6.609596 41 H 6.833461 6.229540 6.744531 6.038191 5.530193 42 H 5.007650 4.738406 5.700195 5.501361 5.306298 43 H 2.406356 3.381405 4.568928 4.681531 5.120031 44 H 2.560163 2.558786 3.919562 4.398408 4.644521 16 17 18 19 20 16 H 0.000000 17 H 2.692559 0.000000 18 H 2.283351 1.759116 0.000000 19 C 4.535655 2.601913 2.743008 0.000000 20 H 4.771107 2.340162 3.035178 1.096554 0.000000 21 H 4.774218 3.080002 2.658213 1.110881 1.780313 22 H 5.418424 3.574878 3.768908 1.095907 1.768388 23 C 4.295331 5.366312 4.493491 4.984146 5.917510 24 C 4.355080 6.108844 5.130122 6.226673 7.083361 25 C 3.984805 5.994011 5.353288 6.602586 7.303850 26 C 2.638014 4.712624 4.322961 5.782301 6.310304 27 H 2.285319 4.792394 4.264895 6.182317 6.637626 28 O 3.373653 5.135630 5.212741 6.410079 6.787901 29 O 4.995286 7.049544 6.522716 7.707793 8.387655 30 H 4.073742 5.990308 4.777722 6.243729 7.078009 31 H 5.436975 7.176532 6.175753 7.126507 8.032597 32 H 4.887899 5.757418 5.172317 5.261945 6.167106 33 H 5.030411 5.873589 4.818781 5.083993 6.109670 34 O 2.856636 3.909757 2.504037 3.968664 4.776169 35 H 3.377873 3.793310 2.270953 3.410817 4.265645 36 O 5.889354 6.869190 7.462998 7.913955 8.149721 37 C 7.248027 7.994650 8.718645 8.902585 9.092636 38 H 7.461658 7.859084 8.781830 8.757620 8.836953 39 H 7.796088 8.523683 9.144931 9.148724 9.433788 40 H 7.772913 8.718482 9.422089 9.813257 9.978842 41 H 6.925657 6.984077 7.765797 7.229588 7.473114 42 H 6.542533 6.026170 6.665452 5.457084 5.842525 43 H 5.570689 5.321352 5.150038 4.052839 4.929680 44 H 5.421675 4.366638 4.669120 2.913207 3.563846 21 22 23 24 25 21 H 0.000000 22 H 1.780404 0.000000 23 C 5.158324 5.144195 0.000000 24 C 6.341427 6.535834 1.545122 0.000000 25 C 6.908490 6.975055 2.501979 1.518170 0.000000 26 C 6.180569 6.304927 3.006687 2.587011 1.547174 27 H 6.462914 6.847016 3.721454 3.063248 2.161938 28 O 7.000011 6.866047 4.092775 3.785981 2.451927 29 O 8.070092 8.022673 3.471801 2.407079 1.211601 30 H 6.196730 6.688978 2.158649 1.097877 2.157623 31 H 7.214854 7.337249 2.199009 1.093558 2.133340 32 H 5.614843 5.247412 1.095033 2.168733 2.708301 33 H 5.077129 5.149252 1.096344 2.178434 3.454823 34 O 3.816947 4.578320 2.382501 2.867213 3.590273 35 H 3.053083 4.023259 2.954379 3.691199 4.514431 36 O 8.760574 8.098473 6.061099 6.024130 4.722310 37 C 9.818133 8.972392 7.208553 7.247267 5.995577 38 H 9.738070 8.793175 7.689452 7.896201 6.704455 39 H 10.054893 9.108337 7.133805 7.218120 6.076760 40 H 10.703967 9.946728 7.959525 7.822768 6.471669 41 H 8.214097 7.053886 6.210642 6.781119 5.939748 42 H 6.419252 5.025203 5.167379 6.230884 5.913281 43 H 4.614856 3.632744 2.851118 4.305574 4.734912 44 H 3.759603 2.352678 4.099886 5.529540 5.754871 26 27 28 29 30 26 C 0.000000 27 H 1.095258 0.000000 28 O 1.455344 2.062032 0.000000 29 O 2.413188 2.933589 2.736282 0.000000 30 H 2.868905 2.968849 4.248181 3.101305 0.000000 31 H 3.506890 3.977649 4.542886 2.529992 1.780677 32 H 3.280680 4.201376 4.027003 3.420792 3.062229 33 H 4.042653 4.648858 5.183467 4.363918 2.522702 34 O 3.252856 3.374957 4.575921 4.795655 2.446733 35 H 4.147969 4.280372 5.402701 5.716034 3.278798 36 O 4.218760 4.912111 2.857256 4.460813 6.768659 37 C 5.609651 6.326645 4.271651 5.617477 8.063159 38 H 6.144141 6.858515 4.814604 6.472003 8.686338 39 H 5.938886 6.761880 4.734288 5.615355 8.130117 40 H 6.108695 6.700344 4.712394 5.959255 8.594038 41 H 5.558189 6.508566 4.610120 5.932417 7.668959 42 H 5.584494 6.602483 5.212004 6.290544 7.066727 43 H 4.754258 5.693060 5.221730 5.478916 4.989814 44 H 5.306384 6.147300 5.600152 6.589066 6.052030 31 32 33 34 35 31 H 0.000000 32 H 2.548504 0.000000 33 H 2.508364 1.769033 0.000000 34 O 3.821236 3.352603 2.593776 0.000000 35 H 4.563075 3.862330 2.887101 0.966780 0.000000 36 O 6.510088 5.505778 7.113754 7.075058 7.788108 37 C 7.634525 6.522703 8.216743 8.377590 9.051490 38 H 8.366979 7.000152 8.678307 8.716789 9.311619 39 H 7.474201 6.329386 8.078085 8.578245 9.240510 40 H 8.173334 7.331307 8.993179 9.070413 9.797568 41 H 7.219707 5.371163 7.060593 7.499921 7.969405 42 H 6.717043 4.331100 5.755088 6.408944 6.630663 43 H 4.767125 2.265998 3.023167 4.186733 4.246799 44 H 6.197966 3.734760 4.353271 4.628160 4.498092 36 37 38 39 40 36 O 0.000000 37 C 1.417548 0.000000 38 H 2.089007 1.098667 0.000000 39 H 2.087555 1.098542 1.791953 0.000000 40 H 2.012458 1.092008 1.785652 1.786148 0.000000 41 H 2.744338 2.554298 2.337038 2.367132 3.638869 42 H 4.608669 4.885926 4.698032 4.657256 5.975889 43 H 6.113527 6.903821 7.054227 6.692109 7.896323 44 H 6.324321 7.060480 6.952664 7.026783 8.091695 41 42 43 44 41 H 0.000000 42 H 2.442430 0.000000 43 H 4.997620 3.045125 0.000000 44 H 4.966009 2.793947 1.754536 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.183653 -1.500130 -1.591217 2 6 0 0.186598 -1.400911 -0.949929 3 6 0 1.317581 -2.129788 -1.324139 4 6 0 2.574482 -1.846938 -0.771716 5 6 0 2.769213 -0.794698 0.137206 6 6 0 1.631330 -0.062047 0.491609 7 6 0 0.385126 -0.416844 0.008977 8 6 0 -0.642856 0.501773 0.638585 9 6 0 -1.778934 0.705480 -0.381562 10 6 0 -2.245948 -0.732239 -0.763010 11 1 0 -3.152136 -0.607907 -1.387092 12 7 0 -2.550428 -1.547998 0.425475 13 6 0 -2.505491 -0.928199 1.741160 14 6 0 -1.229217 -0.091385 1.954048 15 1 0 -0.452971 -0.690354 2.440138 16 1 0 -1.476332 0.731458 2.633604 17 1 0 -2.534708 -1.739587 2.479817 18 1 0 -3.393737 -0.300276 1.946019 19 6 0 -3.678706 -2.436605 0.249261 20 1 0 -3.694747 -3.184761 1.050782 21 1 0 -4.660259 -1.916474 0.257846 22 1 0 -3.597569 -2.974113 -0.702324 23 6 0 -1.311074 1.549675 -1.579837 24 6 0 -0.756283 2.900082 -1.073864 25 6 0 0.492934 2.657138 -0.246052 26 6 0 0.312026 1.689149 0.947269 27 1 0 0.007766 2.269629 1.824799 28 8 0 1.589654 1.070096 1.267371 29 8 0 1.565324 3.163056 -0.495061 30 1 0 -1.528036 3.382024 -0.459485 31 1 0 -0.498917 3.567859 -1.900730 32 1 0 -0.534957 1.032163 -2.153352 33 1 0 -2.161014 1.722066 -2.250548 34 8 0 -2.852268 1.445026 0.234022 35 1 0 -3.681329 0.970295 0.085866 36 8 0 3.960024 -0.412746 0.678781 37 6 0 5.124962 -1.113480 0.277120 38 1 0 5.070059 -2.177412 0.545640 39 1 0 5.298220 -1.020537 -0.803685 40 1 0 5.953803 -0.649491 0.815840 41 1 0 3.425047 -2.438425 -1.093736 42 1 0 1.237886 -2.918578 -2.069055 43 1 0 -1.143169 -1.100982 -2.616514 44 1 0 -1.504320 -2.544265 -1.686514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4280484 0.2484563 0.1972282 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2151.7024585104 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.94D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001337 -0.000145 -0.000296 Ang= -0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.008655 0.001980 0.016900 Ang= 2.19 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1054.14995073 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0092 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 0.000439823 0.000914273 -0.000094621 2 6 -0.000878723 -0.000402590 -0.001686173 3 6 0.001863631 0.000174525 -0.000438376 4 6 0.002233981 -0.000335223 0.000735901 5 6 -0.001067853 0.000478883 0.001360980 6 6 0.001449419 -0.000240944 0.000979875 7 6 -0.000229624 -0.000472028 -0.001019880 8 6 -0.001168178 0.000337633 -0.000785254 9 6 -0.000395605 0.000294721 -0.000184193 10 6 0.000405982 0.001511128 -0.000523198 11 1 -0.000059195 -0.000294093 0.000168307 12 7 0.001681614 -0.001322148 0.001372633 13 6 -0.002444755 -0.000138181 0.000046799 14 6 -0.000249769 -0.000379150 0.000298381 15 1 0.000191701 0.000090012 -0.000244674 16 1 0.000371642 -0.000124376 0.000094680 17 1 0.000141185 0.000245983 -0.000068017 18 1 0.000524728 0.000400082 -0.000057204 19 6 -0.000016812 -0.000572730 -0.001573551 20 1 -0.000149316 0.000339643 0.000186347 21 1 0.000222040 0.000071958 0.000267822 22 1 -0.000184881 0.000116340 0.000238408 23 6 0.000672043 0.000734130 -0.000193408 24 6 0.001180988 0.000048808 -0.001126115 25 6 -0.001147390 0.000069573 -0.000382651 26 6 0.000588545 -0.000300427 0.001526176 27 1 0.000277089 -0.000001648 0.000006155 28 8 -0.002505081 0.000790449 -0.000791165 29 8 0.000031425 0.000042384 0.000403338 30 1 0.000156478 0.000035875 0.000351303 31 1 -0.000064154 -0.000124944 0.000388741 32 1 -0.000445423 0.000117507 -0.000314236 33 1 -0.000180582 -0.000084624 -0.000003784 34 8 -0.000703421 -0.001938642 0.002773254 35 1 0.000547011 0.000760256 -0.001981298 36 8 0.000028636 -0.000224204 -0.000045296 37 6 -0.000245808 0.000184911 0.000244899 38 1 0.000149064 0.000196665 -0.000073269 39 1 0.000145269 -0.000296528 -0.000014772 40 1 -0.000053101 0.000004660 -0.000360088 41 1 -0.000317854 0.000022627 0.000078468 42 1 -0.000126259 0.000025313 0.000231783 43 1 -0.000198147 -0.000526773 0.000236334 44 1 -0.000470362 -0.000229086 -0.000029360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773254 RMS 0.000769845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366714 RMS 0.000364317 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 Update second derivatives using D2CorX and points 5 6 7 9 ITU= 0 -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00465 0.00502 0.00652 0.00734 Eigenvalues --- 0.00933 0.01084 0.01229 0.01444 0.01508 Eigenvalues --- 0.01821 0.02022 0.02109 0.02338 0.02454 Eigenvalues --- 0.02629 0.02746 0.02780 0.02805 0.02837 Eigenvalues --- 0.02966 0.03130 0.03501 0.03945 0.04174 Eigenvalues --- 0.04295 0.04592 0.04763 0.04878 0.05039 Eigenvalues --- 0.05201 0.05228 0.05578 0.05773 0.05991 Eigenvalues --- 0.06267 0.06557 0.06918 0.07064 0.07475 Eigenvalues --- 0.07631 0.07779 0.07919 0.08288 0.08410 Eigenvalues --- 0.08569 0.08988 0.09320 0.09468 0.09671 Eigenvalues --- 0.10042 0.10366 0.10669 0.10745 0.11397 Eigenvalues --- 0.11944 0.13230 0.14123 0.15920 0.15994 Eigenvalues --- 0.15998 0.16000 0.16006 0.16021 0.16037 Eigenvalues --- 0.16235 0.16362 0.17354 0.17921 0.18212 Eigenvalues --- 0.19687 0.21233 0.21405 0.22620 0.23753 Eigenvalues --- 0.24374 0.24610 0.25000 0.25094 0.25263 Eigenvalues --- 0.25612 0.26856 0.27085 0.27250 0.27993 Eigenvalues --- 0.28389 0.28988 0.29209 0.30313 0.30503 Eigenvalues --- 0.31846 0.31907 0.31940 0.31960 0.31973 Eigenvalues --- 0.31975 0.31985 0.32017 0.32025 0.32044 Eigenvalues --- 0.32081 0.32090 0.32115 0.32122 0.32203 Eigenvalues --- 0.32259 0.32788 0.33247 0.33391 0.33764 Eigenvalues --- 0.36034 0.36863 0.37368 0.39037 0.43176 Eigenvalues --- 0.43653 0.45806 0.46875 0.49769 0.50970 Eigenvalues --- 0.54905 0.55692 0.55876 0.59674 0.99362 Eigenvalues --- 10.17785 RFO step: Lambda=-8.52731062D-04 EMin= 4.21607485D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03527920 RMS(Int)= 0.02957368 Iteration 2 RMS(Cart)= 0.02017030 RMS(Int)= 0.00946810 Iteration 3 RMS(Cart)= 0.00931361 RMS(Int)= 0.00049452 Iteration 4 RMS(Cart)= 0.00043993 RMS(Int)= 0.00023211 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00023211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86509 0.00006 0.00000 0.00240 0.00250 2.86759 R2 2.93002 0.00002 0.00000 0.00198 0.00206 2.93208 R3 2.08058 -0.00061 0.00000 0.00510 0.00510 2.08568 R4 2.07192 -0.00012 0.00000 -0.00095 -0.00095 2.07097 R5 2.63914 0.00237 0.00000 -0.01217 -0.01216 2.62698 R6 2.62346 0.00087 0.00000 -0.00660 -0.00667 2.61678 R7 2.64897 0.00156 0.00000 -0.00668 -0.00661 2.64236 R8 2.05576 -0.00022 0.00000 0.00089 0.00089 2.05665 R9 2.65321 0.00190 0.00000 -0.01430 -0.01423 2.63898 R10 2.05017 -0.00023 0.00000 0.00116 0.00116 2.05132 R11 2.64370 0.00076 0.00000 -0.00370 -0.00371 2.63998 R12 2.57532 -0.00027 0.00000 0.00669 0.00669 2.58201 R13 2.61291 0.00136 0.00000 -0.00898 -0.00888 2.60403 R14 2.59470 0.00188 0.00000 -0.00462 -0.00435 2.59036 R15 2.86405 0.00075 0.00000 0.00064 0.00039 2.86443 R16 2.91096 -0.00019 0.00000 -0.00379 -0.00387 2.90708 R17 2.94343 0.00023 0.00000 -0.01246 -0.01247 2.93096 R18 2.93787 0.00045 0.00000 0.00518 0.00482 2.94269 R19 2.94618 0.00027 0.00000 0.00463 0.00475 2.95093 R20 2.90761 0.00069 0.00000 -0.00424 -0.00410 2.90352 R21 2.72404 -0.00010 0.00000 -0.00459 -0.00459 2.71945 R22 2.09249 -0.00024 0.00000 0.00799 0.00799 2.10049 R23 2.78417 0.00100 0.00000 -0.02777 -0.02773 2.75644 R24 2.74966 0.00101 0.00000 -0.00625 -0.00629 2.74337 R25 2.73435 0.00073 0.00000 -0.00792 -0.00792 2.72644 R26 2.91193 -0.00018 0.00000 0.00346 0.00348 2.91541 R27 2.07424 -0.00024 0.00000 0.00197 0.00197 2.07621 R28 2.09174 -0.00035 0.00000 -0.00295 -0.00295 2.08879 R29 2.06802 -0.00016 0.00000 0.00093 0.00093 2.06895 R30 2.07003 -0.00036 0.00000 0.00268 0.00268 2.07271 R31 2.07219 -0.00030 0.00000 0.00197 0.00197 2.07416 R32 2.09926 -0.00033 0.00000 0.00298 0.00298 2.10224 R33 2.07096 -0.00022 0.00000 0.00151 0.00151 2.07247 R34 2.91986 -0.00042 0.00000 0.01065 0.01077 2.93063 R35 2.06931 -0.00050 0.00000 0.00390 0.00390 2.07321 R36 2.07179 -0.00002 0.00000 0.00213 0.00213 2.07392 R37 2.86892 0.00019 0.00000 -0.00073 -0.00087 2.86806 R38 2.07469 -0.00027 0.00000 -0.00099 -0.00099 2.07370 R39 2.06653 -0.00014 0.00000 -0.00016 -0.00016 2.06637 R40 2.92373 0.00023 0.00000 -0.01027 -0.01043 2.91330 R41 2.28959 0.00034 0.00000 -0.00003 -0.00003 2.28957 R42 2.06974 -0.00027 0.00000 0.00213 0.00213 2.07186 R43 2.75020 -0.00104 0.00000 -0.00342 -0.00340 2.74680 R44 1.82695 0.00153 0.00000 -0.00354 -0.00354 1.82341 R45 2.67878 -0.00011 0.00000 -0.00203 -0.00203 2.67674 R46 2.07618 -0.00008 0.00000 -0.00050 -0.00050 2.07568 R47 2.07594 -0.00014 0.00000 0.00023 0.00023 2.07617 R48 2.06360 -0.00032 0.00000 0.00281 0.00281 2.06640 A1 1.93999 0.00013 0.00000 -0.00574 -0.00571 1.93428 A2 1.91446 0.00000 0.00000 0.00222 0.00217 1.91663 A3 1.94272 0.00005 0.00000 -0.00636 -0.00631 1.93641 A4 1.92098 -0.00002 0.00000 -0.00042 -0.00045 1.92054 A5 1.89408 -0.00033 0.00000 0.01455 0.01456 1.90864 A6 1.84945 0.00016 0.00000 -0.00403 -0.00405 1.84540 A7 2.19495 0.00035 0.00000 -0.00292 -0.00283 2.19212 A8 2.05758 -0.00030 0.00000 0.00349 0.00336 2.06094 A9 2.02552 -0.00006 0.00000 0.00113 0.00103 2.02655 A10 2.11207 -0.00008 0.00000 -0.00117 -0.00121 2.11086 A11 2.09737 0.00020 0.00000 -0.00358 -0.00359 2.09378 A12 2.07356 -0.00012 0.00000 0.00452 0.00450 2.07806 A13 2.13023 -0.00030 0.00000 0.00149 0.00153 2.13176 A14 2.06689 0.00039 0.00000 -0.00673 -0.00675 2.06014 A15 2.08520 -0.00008 0.00000 0.00519 0.00517 2.09036 A16 2.03049 0.00012 0.00000 0.00161 0.00158 2.03207 A17 2.20000 -0.00013 0.00000 0.00081 0.00083 2.20083 A18 2.05247 0.00001 0.00000 -0.00249 -0.00247 2.05000 A19 2.10629 0.00028 0.00000 -0.00293 -0.00308 2.10322 A20 2.21383 0.00042 0.00000 0.00172 0.00183 2.21566 A21 1.96214 -0.00070 0.00000 0.00088 0.00088 1.96302 A22 2.15540 0.00003 0.00000 0.00116 0.00131 2.15671 A23 2.23901 0.00012 0.00000 -0.00020 -0.00023 2.23878 A24 1.88682 -0.00015 0.00000 -0.00057 -0.00071 1.88611 A25 1.88102 -0.00013 0.00000 -0.00132 -0.00120 1.87982 A26 1.95558 0.00009 0.00000 0.00829 0.00830 1.96388 A27 1.69996 0.00016 0.00000 -0.01010 -0.01019 1.68977 A28 1.90925 0.00005 0.00000 -0.00439 -0.00440 1.90485 A29 2.07542 0.00003 0.00000 0.00906 0.00882 2.08425 A30 1.93305 -0.00018 0.00000 -0.00109 -0.00084 1.93221 A31 1.83486 0.00015 0.00000 -0.00132 -0.00146 1.83339 A32 1.94341 0.00018 0.00000 -0.00680 -0.00704 1.93637 A33 1.91154 -0.00050 0.00000 -0.02622 -0.02614 1.88539 A34 1.98942 -0.00037 0.00000 0.01281 0.01305 2.00247 A35 1.93323 0.00007 0.00000 -0.00930 -0.00977 1.92346 A36 1.85199 0.00043 0.00000 0.02802 0.02802 1.88001 A37 1.96294 0.00025 0.00000 -0.00998 -0.01008 1.95286 A38 1.89152 0.00003 0.00000 -0.01010 -0.01022 1.88130 A39 1.87367 0.00001 0.00000 0.01123 0.01117 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-1.34978 -0.00020 0.00000 -0.03173 -0.03188 -1.38166 D59 -1.59951 -0.00004 0.00000 0.02772 0.02757 -1.57194 D60 0.55521 0.00000 0.00000 0.04292 0.04283 0.59804 D61 2.58501 0.00004 0.00000 0.03751 0.03745 2.62246 D62 0.48535 -0.00011 0.00000 0.02840 0.02838 0.51373 D63 2.64007 -0.00007 0.00000 0.04360 0.04364 2.68371 D64 -1.61332 -0.00004 0.00000 0.03819 0.03826 -1.57506 D65 2.80600 -0.00017 0.00000 0.03608 0.03592 2.84191 D66 -1.32247 -0.00014 0.00000 0.05127 0.05118 -1.27129 D67 0.70733 -0.00010 0.00000 0.04586 0.04580 0.75313 D68 1.49209 -0.00001 0.00000 -0.03190 -0.03165 1.46044 D69 -2.62289 -0.00011 0.00000 -0.03632 -0.03640 -2.65930 D70 -0.59186 -0.00015 0.00000 -0.02865 -0.02868 -0.62054 D71 -0.51592 0.00004 0.00000 -0.02717 -0.02683 -0.54275 D72 1.65228 -0.00007 0.00000 -0.03158 -0.03158 1.62070 D73 -2.59987 -0.00011 0.00000 -0.02392 -0.02386 -2.62373 D74 -2.74904 0.00011 0.00000 -0.02793 -0.02762 -2.77665 D75 -0.58084 0.00001 0.00000 -0.03235 -0.03237 -0.61320 D76 1.45019 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-0.01811 -0.01829 -1.02240 D95 -2.25142 -0.00081 0.00000 -0.48263 -0.48300 -2.73442 D96 -0.23545 -0.00088 0.00000 -0.50502 -0.50499 -0.74045 D97 1.93220 -0.00101 0.00000 -0.47656 -0.47622 1.45598 D98 2.25598 0.00029 0.00000 -0.00429 -0.00440 2.25158 D99 -1.62217 0.00004 0.00000 0.01240 0.01240 -1.60977 D100 0.09272 0.00013 0.00000 -0.00432 -0.00440 0.08832 D101 2.49776 -0.00012 0.00000 0.01238 0.01240 2.51016 D102 -1.96923 0.00027 0.00000 -0.00513 -0.00523 -1.97447 D103 0.43581 0.00002 0.00000 0.01157 0.01156 0.44737 D104 -0.82714 -0.00028 0.00000 0.02460 0.02466 -0.80248 D105 -2.92211 -0.00019 0.00000 0.02170 0.02171 -2.90040 D106 1.33784 -0.00019 0.00000 0.00980 0.00980 1.34764 D107 3.04794 0.00010 0.00000 0.00402 0.00407 3.05200 D108 0.95297 0.00019 0.00000 0.00112 0.00112 0.95408 D109 -1.07027 0.00020 0.00000 -0.01078 -0.01079 -1.08107 D110 2.88864 0.00026 0.00000 -0.03084 -0.03084 2.85780 D111 -1.29076 0.00028 0.00000 -0.03381 -0.03382 -1.32458 D112 0.82030 0.00025 0.00000 -0.02966 -0.02967 0.79062 D113 -0.94589 -0.00018 0.00000 -0.01428 -0.01427 -0.96015 D114 1.15790 -0.00016 0.00000 -0.01726 -0.01725 1.14064 D115 -3.01423 -0.00019 0.00000 -0.01311 -0.01311 -3.02733 D116 0.49856 0.00036 0.00000 -0.03596 -0.03598 0.46258 D117 -1.63573 0.00021 0.00000 -0.04757 -0.04763 -1.68335 D118 2.60672 0.00020 0.00000 -0.04271 -0.04277 2.56395 D119 2.57039 0.00010 0.00000 -0.02892 -0.02892 2.54147 D120 0.43610 -0.00005 0.00000 -0.04054 -0.04057 0.39553 D121 -1.60464 -0.00006 0.00000 -0.03568 -0.03571 -1.64036 D122 -1.69766 0.00040 0.00000 -0.02195 -0.02192 -1.71958 D123 2.45123 0.00025 0.00000 -0.03357 -0.03356 2.41767 D124 0.41049 0.00024 0.00000 -0.02871 -0.02871 0.38178 D125 1.13664 -0.00032 0.00000 0.04906 0.04844 1.18508 D126 -0.95940 -0.00001 0.00000 0.03514 0.03494 -0.92446 D127 -3.04887 -0.00019 0.00000 0.03447 0.03421 -3.01465 D128 -0.99622 -0.00029 0.00000 0.04910 0.04883 -0.94739 D129 -3.09226 0.00002 0.00000 0.03518 0.03533 -3.05693 D130 1.10146 -0.00016 0.00000 0.03451 0.03460 1.13606 D131 -3.05500 -0.00029 0.00000 0.06486 0.06448 -2.99053 D132 1.13214 0.00002 0.00000 0.05093 0.05098 1.18312 D133 -0.95733 -0.00016 0.00000 0.05027 0.05025 -0.90708 D134 -0.97620 0.00022 0.00000 -0.09559 -0.09534 -1.07153 D135 2.15122 0.00006 0.00000 -0.11395 -0.11381 2.03741 D136 1.10096 0.00020 0.00000 -0.09831 -0.09870 1.00226 D137 -2.05482 0.00005 0.00000 -0.11667 -0.11717 -2.17198 D138 -3.10879 -0.00012 0.00000 -0.06830 -0.06796 3.10644 D139 0.01862 -0.00027 0.00000 -0.08666 -0.08643 -0.06780 D140 0.65390 -0.00041 0.00000 0.08451 0.08415 0.73805 D141 -1.55697 -0.00018 0.00000 0.08817 0.08808 -1.46889 D142 2.69221 -0.00006 0.00000 0.07080 0.07014 2.76235 D143 -2.47379 -0.00026 0.00000 0.10268 0.10265 -2.37114 D144 1.59853 -0.00003 0.00000 0.10633 0.10658 1.70511 D145 -0.43548 0.00008 0.00000 0.08897 0.08865 -0.34683 D146 0.56667 0.00005 0.00000 0.03209 0.03189 0.59856 D147 -1.56229 0.00001 0.00000 0.05372 0.05451 -1.50778 D148 2.66984 -0.00003 0.00000 0.03811 0.03813 2.70797 D149 -1.07658 0.00004 0.00000 0.02105 0.02105 -1.05553 D150 1.06222 -0.00015 0.00000 0.03103 0.03103 1.09325 D151 3.13445 -0.00005 0.00000 0.02578 0.02578 -3.12295 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.675308 0.001800 NO RMS Displacement 0.052844 0.001200 NO Predicted change in Energy=-8.170871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007098 0.098864 -0.049038 2 6 0 0.048582 0.025475 1.465627 3 6 0 1.207742 0.003878 2.232680 4 6 0 1.148587 0.084697 3.627367 5 6 0 -0.059704 0.228254 4.312641 6 6 0 -1.218172 0.251748 3.532216 7 6 0 -1.144397 0.090357 2.165698 8 6 0 -2.557032 0.084610 1.616098 9 6 0 -2.509128 0.675225 0.196438 10 6 0 -1.444717 -0.179061 -0.562312 11 1 0 -1.495469 0.147460 -1.623588 12 7 0 -1.695120 -1.611456 -0.447459 13 6 0 -2.899499 -2.070910 0.220290 14 6 0 -3.164359 -1.341162 1.553499 15 1 0 -2.786012 -1.919762 2.402474 16 1 0 -4.251611 -1.266666 1.677484 17 1 0 -2.772387 -3.144300 0.417221 18 1 0 -3.793655 -1.971582 -0.421892 19 6 0 -1.376102 -2.367839 -1.633922 20 1 0 -1.308504 -3.437316 -1.396503 21 1 0 -2.127694 -2.257399 -2.446618 22 1 0 -0.403103 -2.064788 -2.039132 23 6 0 -2.212893 2.182293 0.238223 24 6 0 -3.269498 2.883752 1.130746 25 6 0 -3.038816 2.428207 2.559981 26 6 0 -3.206198 0.909613 2.766246 27 1 0 -4.268980 0.686476 2.917119 28 8 0 -2.497540 0.488745 3.963522 29 8 0 -2.717245 3.178902 3.454962 30 1 0 -4.267648 2.601672 0.772542 31 1 0 -3.166981 3.971259 1.080691 32 1 0 -1.212743 2.387035 0.639971 33 1 0 -2.241961 2.598011 -0.777050 34 8 0 -3.805822 0.500248 -0.402640 35 1 0 -3.701184 0.514085 -1.361755 36 8 0 -0.206717 0.375717 5.663020 37 6 0 0.967290 0.385713 6.455485 38 1 0 1.529524 -0.552937 6.358978 39 1 0 1.616258 1.234891 6.200934 40 1 0 0.633431 0.492533 7.491272 41 1 0 2.083449 0.077037 4.179015 42 1 0 2.180317 -0.045059 1.746709 43 1 0 0.329774 1.093721 -0.388037 44 1 0 0.685520 -0.619649 -0.501855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517463 0.000000 3 C 2.586716 1.390140 0.000000 4 C 3.853799 2.426240 1.398278 0.000000 5 C 4.363915 2.856280 2.446017 1.396487 0.000000 6 C 3.783576 2.434472 2.763203 2.374554 1.397019 7 C 2.489694 1.384742 2.354682 2.719244 2.409345 8 C 3.045495 2.610625 3.815785 4.216256 3.678129 9 C 2.579265 2.928293 4.290934 5.049642 4.810675 10 C 1.551593 2.526719 3.857588 4.934390 5.084224 11 H 2.167214 3.455751 4.711557 5.879413 6.107926 12 N 2.435847 3.062668 4.268379 5.250506 5.358887 13 C 3.625802 3.825818 5.022340 5.713302 5.486159 14 C 3.822315 3.492621 4.624466 4.993546 4.440137 15 H 4.219848 3.563222 4.436135 4.582498 3.961751 16 H 4.781363 4.495127 5.632678 5.898335 5.172129 17 H 4.287462 4.370869 5.389652 6.008785 5.822978 18 H 4.331717 4.723743 5.996930 6.711969 6.418525 19 C 3.235838 4.167118 5.220336 6.330099 6.620741 20 H 4.001736 4.693015 5.598597 6.609171 6.898567 21 H 3.974580 5.025271 6.175301 7.287848 7.492839 22 H 2.966258 4.105673 5.012244 6.255977 6.761730 23 C 3.047742 3.357478 4.519303 5.213996 5.005535 24 C 4.448679 4.392215 5.436323 5.795455 5.242033 25 C 4.628621 4.062359 4.900791 4.915862 4.097160 26 C 4.337900 3.614817 4.537391 4.515105 3.571556 27 H 5.225611 4.602727 5.561374 5.496965 4.458190 28 O 4.738665 3.596782 4.118255 3.683815 2.476446 29 O 5.395326 4.642344 5.194254 4.954643 4.062568 30 H 5.009124 5.074150 6.233813 6.619727 5.989341 31 H 5.124118 5.104629 6.017091 6.341534 5.840442 32 H 2.676573 2.801717 3.751654 4.449851 4.413427 33 H 3.430794 4.110246 5.261981 6.100119 6.023533 34 O 3.836202 4.309554 5.685694 6.399985 6.028371 35 H 3.942323 4.721607 6.105558 6.971083 6.748396 36 O 5.722247 4.219711 3.729101 2.462809 1.366339 37 C 6.583353 5.086500 4.246845 2.849865 2.381447 38 H 6.621837 5.145157 4.176113 2.830793 2.706178 39 H 6.556523 5.132585 4.174843 2.857430 2.718053 40 H 7.577699 6.071952 5.312382 3.919372 3.264043 41 H 4.716703 3.392022 2.135517 1.085514 2.152632 42 H 2.833762 2.151343 1.088331 2.148995 3.417075 43 H 1.103696 2.157844 2.970984 4.220434 4.795530 44 H 1.095912 2.166300 2.852926 4.214381 4.945065 6 7 8 9 10 6 C 0.000000 7 C 1.377992 0.000000 8 C 2.343500 1.515794 0.000000 9 C 3.601849 2.466282 1.538361 0.000000 10 C 4.123357 2.757682 2.460129 1.561562 0.000000 11 H 5.164308 3.805942 3.409755 2.149078 1.111530 12 N 4.420048 3.166710 2.806741 2.511200 1.458646 13 C 4.380692 3.396479 2.590720 2.773846 2.511564 14 C 3.200051 2.550348 1.550996 2.517292 2.963832 15 H 2.906871 2.606058 2.165254 3.417194 3.690402 16 H 3.866182 3.425586 2.168250 3.000114 3.752096 17 H 4.863324 4.021259 3.451020 3.834948 3.393352 18 H 5.216443 4.238605 3.148104 3.006314 2.958100 19 C 5.794494 4.531393 4.239307 3.727493 2.437992 20 H 6.157079 5.016042 4.799848 4.570772 3.366104 21 H 6.547481 5.268044 4.709033 3.966298 2.887310 22 H 6.088563 4.782757 4.756051 4.115919 2.611882 23 C 3.945486 3.038591 2.533228 1.536474 2.609012 24 C 4.111258 3.659267 2.928886 2.515687 3.946782 25 C 2.999493 3.034769 2.572058 2.989958 4.368948 26 C 2.229741 2.298447 1.557205 2.672968 3.920117 27 H 3.142414 3.268487 2.232860 3.240264 4.564214 28 O 1.370757 2.285143 2.382702 3.771715 4.694419 29 O 3.289592 3.697994 3.603018 4.114570 5.388296 30 H 4.736797 4.242909 3.158068 2.671233 4.181297 31 H 4.862365 4.508823 3.970484 3.475415 4.784433 32 H 3.595074 2.758123 2.839208 2.192631 2.843263 33 H 5.012271 4.019047 3.484768 2.171672 2.897212 34 O 4.716012 3.721229 2.409882 1.439071 2.462066 35 H 5.494099 4.377171 3.218872 1.968484 2.492229 36 O 2.361935 3.632071 4.688956 5.939219 6.371435 37 C 3.652354 4.790484 5.994262 7.165541 7.442192 38 H 4.023423 5.014706 6.292958 7.469672 7.542555 39 H 4.015297 5.021385 6.305570 7.306573 7.557137 40 H 4.377275 5.628869 6.697995 7.945040 8.344456 41 H 3.368912 3.804289 5.301194 6.108233 5.915548 42 H 3.850436 3.353747 4.740923 4.991297 4.300047 43 H 4.298074 3.114721 3.656298 2.928501 2.190700 44 H 4.545008 3.311879 3.936476 3.517114 2.176162 11 12 13 14 15 11 H 0.000000 12 N 2.125306 0.000000 13 C 3.208170 1.451729 0.000000 14 C 3.885237 2.497109 1.542767 0.000000 15 H 4.706174 3.067118 2.190354 1.094844 0.000000 16 H 4.526936 3.342142 2.144395 1.096831 1.760717 17 H 4.078125 2.063441 1.098683 2.167043 2.332575 18 H 3.349040 2.129365 1.105340 2.166936 2.999178 19 C 2.518150 1.442769 2.418059 3.796259 4.298966 20 H 3.596824 2.093782 2.648084 4.067010 4.349508 21 H 2.619243 2.144994 2.782599 4.232623 4.905209 22 H 2.501995 2.099581 3.367049 4.588591 5.042534 23 C 2.849839 3.889830 4.308304 3.879429 4.673253 24 C 4.268586 5.017598 5.051189 4.247313 4.992474 25 C 5.008590 5.212398 5.073029 3.903448 4.358160 26 C 4.772642 4.355117 3.931854 2.557047 2.883444 27 H 5.347982 4.819298 4.092865 2.681597 3.042455 28 O 5.686512 4.950907 4.552494 3.098616 2.884613 29 O 6.039375 6.262680 6.169024 4.924068 5.206614 30 H 4.410167 5.084953 4.899983 4.168102 5.029442 31 H 4.972777 5.972296 6.108981 5.333419 6.049493 32 H 3.196769 4.171705 4.784826 4.306134 4.912239 33 H 2.697976 4.257614 4.819322 4.668978 5.551183 34 O 2.636836 2.986028 2.796483 2.762018 3.842541 35 H 2.251256 3.062378 3.134927 3.496974 4.574994 36 O 7.403218 6.595617 6.546784 5.346352 4.749015 37 C 8.449459 7.663403 7.737230 6.639434 5.985766 38 H 8.565191 7.605680 7.720362 6.763613 6.012153 39 H 8.490494 7.954121 8.190756 7.147656 6.615142 40 H 9.366534 8.536532 8.480568 7.283048 6.588446 41 H 6.817903 6.207483 6.716767 6.036895 5.554723 42 H 4.990728 4.720909 5.677902 5.502979 5.348735 43 H 2.398647 3.379602 4.562145 4.680511 5.155207 44 H 2.569718 2.579551 3.934465 4.423418 4.709241 16 17 18 19 20 16 H 0.000000 17 H 2.702198 0.000000 18 H 2.261418 1.767021 0.000000 19 C 4.521786 2.599941 2.733240 0.000000 20 H 4.777342 2.349129 3.045360 1.097598 0.000000 21 H 4.743500 3.066561 2.637543 1.112458 1.779331 22 H 5.409367 3.579458 3.757658 1.096705 1.765377 23 C 4.257130 5.358886 4.493243 4.990876 5.922014 24 C 4.299934 6.090455 5.124421 6.229570 7.084376 25 C 3.987701 5.976223 5.368378 6.584489 7.283688 26 C 2.648485 4.705350 4.337119 5.783806 6.310745 27 H 2.313387 4.812912 4.294205 6.197544 6.661637 28 O 3.374048 5.084369 5.192781 6.383500 6.749639 29 O 5.027601 7.015254 6.535758 7.646028 8.324398 30 H 3.972809 5.947962 4.750367 6.232828 7.066163 31 H 5.382233 7.157309 6.161804 7.124642 8.029783 32 H 4.864225 5.751328 5.175539 5.273149 6.170856 33 H 4.999916 5.889123 4.838912 5.113081 6.138423 34 O 2.765435 3.875937 2.471934 3.955441 4.767470 35 H 3.565252 4.172673 2.659029 3.712892 4.619491 36 O 5.911267 6.818474 7.443258 7.882888 8.098767 37 C 7.266125 7.931382 8.690325 8.860702 9.024882 38 H 7.473105 7.779851 8.736646 8.696148 8.747658 39 H 7.819927 8.478729 9.132931 9.127916 9.386415 40 H 7.794776 8.652650 9.396228 9.771853 9.909963 41 H 6.942346 6.935939 7.739866 7.192784 7.412315 42 H 6.547275 5.991838 6.640984 5.428821 5.793019 43 H 5.552197 5.313442 5.138083 4.055199 4.922526 44 H 5.435385 4.379005 4.679436 2.930534 3.565919 21 22 23 24 25 21 H 0.000000 22 H 1.782514 0.000000 23 C 5.189074 5.147755 0.000000 24 C 6.366528 6.538531 1.550824 0.000000 25 C 6.917447 6.948801 2.476526 1.517711 0.000000 26 C 6.194117 6.308412 2.999545 2.564390 1.541652 27 H 6.482375 6.861405 3.693432 3.003017 2.162054 28 O 6.983408 6.851208 4.102070 3.789011 2.454470 29 O 8.045470 7.939560 3.405145 2.407089 1.211586 30 H 6.209103 6.679526 2.164114 1.097352 2.176018 31 H 7.233132 7.335269 2.195549 1.093474 2.141432 32 H 5.651100 5.258502 1.097097 2.172056 2.650033 33 H 5.135709 5.168746 1.097472 2.185673 3.435053 34 O 3.820808 4.564648 2.403622 2.884442 3.616967 35 H 3.366589 4.241081 2.749156 3.466156 4.413911 36 O 8.740119 8.081942 6.059446 6.017672 4.675720 37 C 9.788381 8.946589 7.210798 7.248684 5.949422 38 H 9.686018 8.749229 7.677943 7.885166 6.647505 39 H 10.049548 9.102988 7.149398 7.231608 6.029117 40 H 10.674624 9.921840 7.972677 7.836267 6.445919 41 H 8.190380 7.031053 6.198427 6.769315 5.864032 42 H 6.406044 5.008589 5.151400 6.217542 5.832478 43 H 4.637554 3.638599 2.835904 4.297170 4.671088 44 H 3.791899 2.374184 4.098706 5.530042 5.703941 26 27 28 29 30 26 C 0.000000 27 H 1.096384 0.000000 28 O 1.453546 2.066896 0.000000 29 O 2.421380 2.984852 2.746606 0.000000 30 H 2.822161 2.875271 4.216645 3.151558 0.000000 31 H 3.495184 3.921309 4.570205 2.543080 1.783870 32 H 3.267673 4.173474 4.037351 3.288579 3.065304 33 H 4.041706 4.627057 5.194935 4.298053 2.550423 34 O 3.250994 3.357081 4.557972 4.820921 2.451595 35 H 4.176343 4.319823 5.459669 5.591972 3.038770 36 O 4.203955 4.913097 2.854634 4.363040 6.735192 37 C 5.594905 6.326849 4.269138 5.511882 8.038090 38 H 6.121588 6.856032 4.800057 6.355704 8.646792 39 H 5.929500 6.761673 4.741948 5.486236 8.121322 40 H 6.102670 6.707766 4.716780 5.893675 8.579649 41 H 5.538002 6.505163 4.604497 5.761291 7.636378 42 H 5.564656 6.595334 5.203994 6.107222 7.037786 43 H 4.741993 5.677891 5.224536 5.329254 4.975656 44 H 5.307032 6.159741 5.594640 6.454781 6.044408 31 32 33 34 35 31 H 0.000000 32 H 2.554025 0.000000 33 H 2.488508 1.764015 0.000000 34 O 3.828355 3.372100 2.643190 0.000000 35 H 4.266493 3.702322 2.610356 0.964905 0.000000 36 O 6.533669 5.503500 7.110226 7.054169 7.847160 37 C 7.670511 6.525185 8.216028 8.356410 9.106063 38 H 8.389625 6.990744 8.664610 8.677245 9.386616 39 H 7.522232 6.344682 8.089265 8.575886 9.273026 40 H 8.224367 7.344237 9.003670 9.056537 9.857254 41 H 7.234057 5.359646 7.044647 7.473565 8.022040 42 H 6.720713 4.318890 5.736873 6.383645 6.675871 43 H 4.760744 2.260271 3.004669 4.177987 4.187211 44 H 6.198600 3.734611 4.358808 4.629920 4.611719 36 37 38 39 40 36 O 0.000000 37 C 1.416472 0.000000 38 H 2.088370 1.098400 0.000000 39 H 2.085849 1.098662 1.796894 0.000000 40 H 2.015440 1.093493 1.782716 1.783820 0.000000 41 H 2.745240 2.554096 2.335795 2.376352 3.639538 42 H 4.605701 4.881554 4.685563 4.668678 5.973430 43 H 6.117079 6.909523 7.047915 6.714872 7.908044 44 H 6.308132 7.035249 6.912874 7.016621 8.070300 41 42 43 44 41 H 0.000000 42 H 2.437294 0.000000 43 H 4.996698 3.046058 0.000000 44 H 4.934584 2.760546 1.753609 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.181199 -1.467705 -1.612057 2 6 0 0.189721 -1.364947 -0.969631 3 6 0 1.315814 -2.088190 -1.345563 4 6 0 2.567428 -1.811833 -0.786749 5 6 0 2.757331 -0.782743 0.137960 6 6 0 1.619846 -0.060347 0.506654 7 6 0 0.382260 -0.400263 0.004958 8 6 0 -0.649623 0.507626 0.644164 9 6 0 -1.787161 0.710840 -0.371349 10 6 0 -2.246902 -0.730331 -0.758831 11 1 0 -3.154202 -0.599579 -1.387488 12 7 0 -2.538745 -1.554775 0.408546 13 6 0 -2.489651 -0.957179 1.730660 14 6 0 -1.235272 -0.086639 1.951624 15 1 0 -0.448066 -0.650562 2.462487 16 1 0 -1.519897 0.737788 2.616715 17 1 0 -2.489148 -1.779667 2.459095 18 1 0 -3.386465 -0.347253 1.943947 19 6 0 -3.645921 -2.463072 0.233218 20 1 0 -3.630657 -3.236247 1.012119 21 1 0 -4.640072 -1.966173 0.281357 22 1 0 -3.578870 -2.976915 -0.733338 23 6 0 -1.321104 1.576237 -1.552295 24 6 0 -0.769889 2.920957 -1.011053 25 6 0 0.510181 2.620824 -0.252905 26 6 0 0.314109 1.689358 0.959786 27 1 0 0.000557 2.289677 1.821969 28 8 0 1.573507 1.051829 1.306587 29 8 0 1.596187 3.042518 -0.585631 30 1 0 -1.530162 3.369653 -0.359255 31 1 0 -0.548030 3.612536 -1.828478 32 1 0 -0.537049 1.077005 -2.135087 33 1 0 -2.160012 1.760879 -2.235366 34 8 0 -2.855205 1.412101 0.290799 35 1 0 -3.677132 1.226688 -0.179413 36 8 0 3.949695 -0.403820 0.687110 37 6 0 5.110945 -1.111793 0.291301 38 1 0 5.040112 -2.178953 0.541574 39 1 0 5.305564 -0.994820 -0.783641 40 1 0 5.940429 -0.671880 0.851802 41 1 0 3.417296 -2.396777 -1.124247 42 1 0 1.236076 -2.861025 -2.107686 43 1 0 -1.150404 -1.041486 -2.629670 44 1 0 -1.477600 -2.515292 -1.737489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4331192 0.2491164 0.1991949 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2157.2686892725 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.83D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003195 -0.000028 -0.000368 Ang= -0.37 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) = -1054.15016242 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0091 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 0.000810727 0.002593622 0.001121549 2 6 -0.001392961 -0.001522586 -0.007083552 3 6 0.005877556 0.000963679 -0.001572076 4 6 0.008570869 -0.000881844 0.001556415 5 6 -0.004745699 0.001358137 0.007606478 6 6 0.002688928 0.000079811 0.003364458 7 6 -0.003055385 -0.002293168 -0.003954383 8 6 -0.001380609 0.001594026 -0.000546479 9 6 -0.001910424 -0.002079159 0.001088962 10 6 0.002821699 0.009203938 -0.004178515 11 1 -0.000451776 -0.001490182 0.001293414 12 7 0.002835644 -0.004380885 0.004144447 13 6 -0.005497647 -0.001268780 0.000826325 14 6 -0.001663686 -0.002815739 0.000691236 15 1 0.000743437 0.000096412 -0.000754918 16 1 0.001222471 0.000127818 0.000217593 17 1 0.000182561 0.000658544 -0.000593755 18 1 0.000942517 -0.000409734 -0.000101607 19 6 0.000063670 -0.002249388 -0.004626452 20 1 -0.000499571 0.000819178 0.000681842 21 1 0.000913525 0.000408846 0.000916510 22 1 -0.000591687 0.000612636 0.000714234 23 6 0.000413715 0.003085472 -0.000627165 24 6 0.004525841 0.001110141 -0.003460379 25 6 -0.004535589 0.002101845 -0.000673823 26 6 0.000113172 -0.001611659 0.001557150 27 1 0.001112592 -0.000271549 0.000091127 28 8 -0.004655811 0.002831542 -0.000389754 29 8 0.000220610 -0.000914053 0.000709604 30 1 0.000540032 -0.000392919 0.001382484 31 1 -0.000213571 -0.000070203 0.001332597 32 1 -0.001574390 -0.000653342 -0.000980286 33 1 -0.000627920 -0.000438294 -0.000414689 34 8 -0.000899954 -0.001748812 0.006540852 35 1 0.001566970 0.001603670 -0.005386759 36 8 -0.000042880 -0.001111987 -0.001977563 37 6 -0.000472388 0.000701104 0.002011160 38 1 0.000666287 0.000432554 -0.000535005 39 1 0.000697565 -0.000891033 -0.000329401 40 1 -0.000418847 0.000057062 -0.001272434 41 1 -0.000927011 -0.000031223 0.000547351 42 1 -0.000111337 -0.000211264 0.000839863 43 1 -0.000707643 -0.001767712 0.000906692 44 1 -0.001153599 -0.000934522 -0.000683349 ------------------------------------------------------------------- Cartesian Forces: Max 0.009203938 RMS 0.002430554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008196563 RMS 0.001232710 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.12D-04 DEPred=-8.17D-04 R= 2.59D-01 Trust test= 2.59D-01 RLast= 9.57D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.00302 0.00531 0.00599 0.00743 Eigenvalues --- 0.00931 0.00962 0.01213 0.01331 0.01505 Eigenvalues --- 0.01816 0.02020 0.02076 0.02334 0.02460 Eigenvalues --- 0.02623 0.02740 0.02779 0.02805 0.02836 Eigenvalues --- 0.02974 0.03110 0.03498 0.03903 0.04200 Eigenvalues --- 0.04342 0.04629 0.04760 0.04884 0.05021 Eigenvalues --- 0.05153 0.05258 0.05547 0.05790 0.05995 Eigenvalues --- 0.06247 0.06620 0.06967 0.07042 0.07417 Eigenvalues --- 0.07527 0.07699 0.07780 0.08221 0.08367 Eigenvalues --- 0.08500 0.08914 0.09301 0.09432 0.09664 Eigenvalues --- 0.10014 0.10253 0.10664 0.10688 0.11370 Eigenvalues --- 0.11922 0.13113 0.13823 0.15891 0.15993 Eigenvalues --- 0.15995 0.16000 0.16006 0.16016 0.16035 Eigenvalues --- 0.16247 0.16365 0.17341 0.17726 0.18263 Eigenvalues --- 0.19617 0.21151 0.21319 0.22618 0.23667 Eigenvalues --- 0.24222 0.24586 0.24981 0.25041 0.25214 Eigenvalues --- 0.25526 0.26805 0.26888 0.27220 0.27982 Eigenvalues --- 0.28314 0.28839 0.29113 0.30339 0.30403 Eigenvalues --- 0.31858 0.31910 0.31933 0.31961 0.31971 Eigenvalues --- 0.31975 0.31988 0.32012 0.32025 0.32045 Eigenvalues --- 0.32083 0.32090 0.32115 0.32121 0.32202 Eigenvalues --- 0.32271 0.32711 0.33245 0.33389 0.33750 Eigenvalues --- 0.35475 0.36220 0.37332 0.39121 0.43028 Eigenvalues --- 0.43686 0.45622 0.46320 0.49574 0.50968 Eigenvalues --- 0.54886 0.55635 0.55868 0.59667 0.99287 Eigenvalues --- 9.80117 RFO step: Lambda=-1.67207029D-04 EMin= 3.75942065D-04 Quartic linear search produced a step of -0.32498. Iteration 1 RMS(Cart)= 0.01876208 RMS(Int)= 0.00038484 Iteration 2 RMS(Cart)= 0.00039007 RMS(Int)= 0.00013742 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86759 -0.00057 -0.00081 -0.00207 -0.00286 2.86473 R2 2.93208 0.00007 -0.00067 -0.00008 -0.00074 2.93135 R3 2.08568 -0.00209 -0.00166 -0.00045 -0.00210 2.08358 R4 2.07097 0.00016 0.00031 0.00108 0.00139 2.07236 R5 2.62698 0.00820 0.00395 0.00021 0.00416 2.63115 R6 2.61678 0.00423 0.00217 0.00308 0.00526 2.62204 R7 2.64236 0.00556 0.00215 0.00115 0.00331 2.64567 R8 2.05665 -0.00046 -0.00029 0.00034 0.00005 2.05670 R9 2.63898 0.00770 0.00463 0.00167 0.00630 2.64528 R10 2.05132 -0.00052 -0.00038 0.00035 -0.00003 2.05129 R11 2.63998 0.00318 0.00121 0.00196 0.00316 2.64314 R12 2.58201 -0.00222 -0.00217 -0.00239 -0.00456 2.57744 R13 2.60403 0.00547 0.00289 0.00116 0.00399 2.60802 R14 2.59036 0.00437 0.00141 -0.00408 -0.00273 2.58763 R15 2.86443 0.00169 -0.00013 -0.00104 -0.00115 2.86328 R16 2.90708 0.00043 0.00126 0.00142 0.00256 2.90964 R17 2.93096 0.00302 0.00405 0.00292 0.00696 2.93792 R18 2.94269 0.00103 -0.00157 -0.00023 -0.00175 2.94094 R19 2.95093 0.00086 -0.00154 -0.00128 -0.00286 2.94806 R20 2.90352 0.00198 0.00133 0.00153 0.00270 2.90621 R21 2.71945 -0.00106 0.00149 -0.00113 0.00037 2.71981 R22 2.10049 -0.00165 -0.00260 -0.00043 -0.00303 2.09746 R23 2.75644 0.00554 0.00901 -0.00240 0.00660 2.76305 R24 2.74337 0.00312 0.00205 -0.00147 0.00060 2.74397 R25 2.72644 0.00209 0.00257 -0.00277 -0.00019 2.72624 R26 2.91541 0.00006 -0.00113 0.00301 0.00184 2.91725 R27 2.07621 -0.00073 -0.00064 0.00011 -0.00053 2.07568 R28 2.08879 -0.00074 0.00096 0.00075 0.00171 2.09050 R29 2.06895 -0.00038 -0.00030 0.00023 -0.00007 2.06888 R30 2.07271 -0.00118 -0.00087 -0.00053 -0.00140 2.07131 R31 2.07416 -0.00068 -0.00064 0.00068 0.00003 2.07419 R32 2.10224 -0.00124 -0.00097 0.00000 -0.00097 2.10127 R33 2.07247 -0.00062 -0.00049 0.00019 -0.00030 2.07217 R34 2.93063 -0.00127 -0.00350 0.00258 -0.00091 2.92972 R35 2.07321 -0.00192 -0.00127 -0.00094 -0.00220 2.07101 R36 2.07392 0.00023 -0.00069 0.00090 0.00021 2.07413 R37 2.86806 0.00030 0.00028 -0.00180 -0.00137 2.86669 R38 2.07370 -0.00084 0.00032 -0.00069 -0.00037 2.07333 R39 2.06637 -0.00015 0.00005 0.00029 0.00034 2.06670 R40 2.91330 0.00167 0.00339 0.00197 0.00554 2.91884 R41 2.28957 0.00002 0.00001 -0.00117 -0.00116 2.28841 R42 2.07186 -0.00101 -0.00069 -0.00076 -0.00146 2.07041 R43 2.74680 -0.00075 0.00110 0.00652 0.00764 2.75444 R44 1.82341 0.00555 0.00115 0.00209 0.00324 1.82665 R45 2.67674 0.00033 0.00066 0.00140 0.00206 2.67880 R46 2.07568 0.00002 0.00016 0.00045 0.00061 2.07629 R47 2.07617 -0.00020 -0.00007 0.00042 0.00035 2.07652 R48 2.06640 -0.00107 -0.00091 -0.00032 -0.00123 2.06517 A1 1.93428 0.00080 0.00186 -0.00075 0.00109 1.93537 A2 1.91663 -0.00010 -0.00070 -0.00076 -0.00144 1.91519 A3 1.93641 0.00017 0.00205 0.00288 0.00492 1.94133 A4 1.92054 -0.00037 0.00015 -0.00096 -0.00081 1.91973 A5 1.90864 -0.00108 -0.00473 0.00096 -0.00378 1.90486 A6 1.84540 0.00053 0.00132 -0.00139 -0.00008 1.84532 A7 2.19212 0.00155 0.00092 0.00168 0.00261 2.19473 A8 2.06094 -0.00141 -0.00109 -0.00214 -0.00322 2.05772 A9 2.02655 -0.00016 -0.00033 0.00021 -0.00014 2.02641 A10 2.11086 -0.00007 0.00039 0.00051 0.00090 2.11176 A11 2.09378 0.00076 0.00117 0.00101 0.00218 2.09596 A12 2.07806 -0.00069 -0.00146 -0.00145 -0.00291 2.07515 A13 2.13176 -0.00091 -0.00050 -0.00005 -0.00055 2.13121 A14 2.06014 0.00141 0.00219 0.00086 0.00306 2.06319 A15 2.09036 -0.00050 -0.00168 -0.00077 -0.00245 2.08791 A16 2.03207 0.00009 -0.00051 -0.00067 -0.00120 2.03087 A17 2.20083 -0.00029 -0.00027 0.00063 0.00037 2.20120 A18 2.05000 0.00020 0.00080 0.00001 0.00083 2.05082 A19 2.10322 0.00120 0.00100 0.00081 0.00181 2.10502 A20 2.21566 0.00084 -0.00059 -0.00211 -0.00266 2.21300 A21 1.96302 -0.00203 -0.00029 0.00146 0.00113 1.96415 A22 2.15671 -0.00021 -0.00042 -0.00158 -0.00201 2.15470 A23 2.23878 0.00055 0.00007 0.00161 0.00164 2.24041 A24 1.88611 -0.00034 0.00023 -0.00017 0.00010 1.88621 A25 1.87982 -0.00027 0.00039 0.00201 0.00241 1.88223 A26 1.96388 -0.00047 -0.00270 0.00294 0.00026 1.96414 A27 1.68977 0.00079 0.00331 0.00133 0.00465 1.69442 A28 1.90485 0.00069 0.00143 -0.00274 -0.00138 1.90347 A29 2.08425 -0.00063 -0.00287 -0.00191 -0.00473 2.07952 A30 1.93221 -0.00019 0.00027 -0.00055 -0.00031 1.93190 A31 1.83339 -0.00004 0.00048 0.00057 0.00110 1.83449 A32 1.93637 0.00085 0.00229 0.00280 0.00516 1.94153 A33 1.88539 -0.00031 0.00850 -0.00011 0.00836 1.89376 A34 2.00247 -0.00092 -0.00424 -0.00035 -0.00463 1.99785 A35 1.92346 0.00058 0.00317 -0.00268 0.00059 1.92405 A36 1.88001 -0.00012 -0.00911 -0.00023 -0.00939 1.87062 A37 1.95286 0.00127 0.00328 0.00116 0.00442 1.95728 A38 1.88130 0.00021 0.00332 0.00233 0.00568 1.88698 A39 1.88484 -0.00080 -0.00363 -0.00303 -0.00664 1.87821 A40 1.84636 0.00002 0.00250 0.00170 0.00422 1.85059 A41 1.96270 -0.00075 -0.00239 -0.00293 -0.00535 1.95736 A42 1.93458 0.00013 -0.00282 0.00115 -0.00169 1.93289 A43 2.08223 0.00023 -0.00084 0.01456 0.01366 2.09589 A44 1.99557 -0.00070 -0.00326 0.00484 0.00142 1.99699 A45 1.97771 0.00014 0.00001 0.00326 0.00311 1.98082 A46 1.97166 -0.00096 -0.00296 0.00390 0.00084 1.97250 A47 1.87095 -0.00029 -0.00098 -0.00213 -0.00311 1.86784 A48 1.95567 0.00014 0.00308 0.00018 0.00332 1.95899 A49 1.90402 0.00074 0.00118 0.00136 0.00259 1.90660 A50 1.89724 0.00069 0.00355 -0.00166 0.00189 1.89914 A51 1.86035 -0.00028 -0.00409 -0.00193 -0.00603 1.85432 A52 1.98502 0.00045 -0.00020 0.00141 0.00113 1.98614 A53 1.89568 -0.00001 -0.00091 0.00035 -0.00048 1.89520 A54 1.89774 -0.00043 0.00056 -0.00701 -0.00646 1.89129 A55 1.93992 -0.00029 -0.00319 0.00407 0.00085 1.94077 A56 1.87548 0.00001 0.00232 -0.00104 0.00136 1.87684 A57 1.86585 0.00027 0.00163 0.00199 0.00360 1.86945 A58 1.92470 -0.00095 -0.00179 0.00103 -0.00076 1.92394 A59 1.98158 -0.00003 0.00041 0.00040 0.00082 1.98240 A60 1.93387 -0.00105 -0.00206 -0.00029 -0.00235 1.93152 A61 1.87168 0.00071 0.00154 -0.00027 0.00127 1.87295 A62 1.86976 0.00109 0.00225 0.00051 0.00276 1.87252 A63 1.87764 0.00038 -0.00010 -0.00142 -0.00152 1.87613 A64 1.90493 -0.00019 0.00197 0.00210 0.00428 1.90921 A65 1.94849 -0.00059 -0.00163 -0.00731 -0.00888 1.93961 A66 1.91908 0.00019 -0.00493 0.00204 -0.00307 1.91600 A67 1.90281 0.00027 0.00141 -0.00035 0.00098 1.90379 A68 1.92094 0.00019 -0.00061 0.00234 0.00169 1.92263 A69 1.86734 0.00014 0.00380 0.00121 0.00503 1.87237 A70 1.87826 0.00119 0.01080 -0.00582 0.00546 1.88373 A71 1.89188 -0.00021 -0.00037 -0.00731 -0.00785 1.88402 A72 1.93866 0.00089 0.00383 0.00267 0.00629 1.94495 A73 1.94818 -0.00170 -0.00868 -0.00159 -0.01027 1.93792 A74 1.90432 -0.00052 -0.00378 0.00553 0.00162 1.90593 A75 1.90285 0.00036 -0.00188 0.00631 0.00461 1.90746 A76 1.98795 0.00050 0.00690 -0.00290 0.00422 1.99216 A77 2.15315 0.00107 -0.00022 0.00155 -0.00001 2.15314 A78 2.14161 -0.00159 -0.00655 -0.00102 -0.00884 2.13276 A79 1.95821 0.00004 0.00660 -0.00149 0.00562 1.96382 A80 1.98004 -0.00048 -0.00165 0.00018 -0.00163 1.97842 A81 1.82527 0.00080 0.00211 -0.00090 0.00115 1.82642 A82 1.90089 0.00019 -0.00181 0.00331 0.00141 1.90230 A83 1.92036 -0.00022 -0.00323 -0.00297 -0.00644 1.91392 A84 1.87582 -0.00034 -0.00246 0.00164 -0.00076 1.87506 A85 1.81927 0.00108 0.00241 0.00102 0.00350 1.82277 A86 1.89056 -0.00213 0.00234 -0.00825 -0.00591 1.88465 A87 2.05388 0.00015 0.00089 0.00123 0.00212 2.05600 A88 1.94879 0.00023 -0.00024 -0.00103 -0.00127 1.94753 A89 1.94487 0.00063 0.00040 -0.00041 -0.00001 1.94486 A90 1.85207 -0.00096 -0.00123 -0.00110 -0.00234 1.84973 A91 1.91537 -0.00118 -0.00259 -0.00105 -0.00365 1.91172 A92 1.89968 0.00074 0.00201 0.00210 0.00411 1.90379 A93 1.90107 0.00059 0.00186 0.00166 0.00352 1.90460 D1 2.94526 0.00049 0.00774 -0.00791 -0.00019 2.94507 D2 -0.29095 0.00023 0.00165 -0.01121 -0.00956 -0.30051 D3 -1.21238 0.00049 0.00867 -0.01013 -0.00146 -1.21383 D4 1.83459 0.00024 0.00259 -0.01342 -0.01082 1.82377 D5 0.82134 0.00119 0.01108 -0.01058 0.00049 0.82184 D6 -2.41487 0.00093 0.00499 -0.01388 -0.00887 -2.42375 D7 0.85964 -0.00019 -0.00498 0.00873 0.00377 0.86341 D8 2.88258 0.00065 0.00199 0.01284 0.01485 2.89743 D9 -1.30954 0.00047 -0.00155 0.01382 0.01230 -1.29724 D10 -1.26362 -0.00036 -0.00543 0.01083 0.00541 -1.25821 D11 0.75932 0.00049 0.00154 0.01494 0.01648 0.77581 D12 2.85039 0.00031 -0.00200 0.01592 0.01393 2.86433 D13 2.99977 -0.00017 -0.00440 0.01251 0.00812 3.00789 D14 -1.26048 0.00067 0.00257 0.01662 0.01919 -1.24128 D15 0.83059 0.00049 -0.00096 0.01760 0.01664 0.84724 D16 3.01642 -0.00039 -0.00311 -0.00409 -0.00718 3.00924 D17 -0.09135 -0.00047 -0.00725 -0.00648 -0.01373 -0.10507 D18 -0.03220 -0.00008 0.00291 -0.00073 0.00219 -0.03001 D19 -3.13997 -0.00016 -0.00123 -0.00313 -0.00436 3.13886 D20 -2.95179 0.00060 0.00663 0.00950 0.01609 -2.93570 D21 0.12185 0.00042 0.00421 0.00641 0.01059 0.13243 D22 0.10414 0.00047 0.00121 0.00661 0.00780 0.11194 D23 -3.10541 0.00029 -0.00121 0.00352 0.00230 -3.10311 D24 -0.03246 -0.00029 -0.00357 -0.00167 -0.00523 -0.03769 D25 -3.12756 -0.00011 -0.00401 -0.00258 -0.00659 -3.13416 D26 3.07561 -0.00019 0.00057 0.00075 0.00133 3.07694 D27 -0.01950 0.00000 0.00013 -0.00016 -0.00003 -0.01952 D28 0.02880 0.00027 -0.00005 -0.00156 -0.00162 0.02718 D29 -3.08633 0.00009 -0.00118 -0.00014 -0.00133 -3.08765 D30 3.12312 0.00013 0.00050 -0.00060 -0.00010 3.12302 D31 0.00800 -0.00005 -0.00063 0.00083 0.00019 0.00819 D32 0.03973 0.00015 0.00415 0.00729 0.01145 0.05119 D33 -3.04309 0.00018 0.00120 0.00366 0.00482 -3.03827 D34 -3.12596 0.00030 0.00516 0.00600 0.01118 -3.11478 D35 0.07440 0.00033 0.00221 0.00237 0.00455 0.07895 D36 -0.00011 0.00018 0.00813 -0.00908 -0.00094 -0.00105 D37 -3.11500 0.00000 0.00701 -0.00763 -0.00062 -3.11561 D38 -0.11090 -0.00059 -0.00496 -0.01022 -0.01518 -0.12608 D39 3.08680 -0.00047 -0.00296 -0.00775 -0.01071 3.07609 D40 2.97988 -0.00054 -0.00243 -0.00719 -0.00955 2.97032 D41 -0.10561 -0.00042 -0.00043 -0.00472 -0.00508 -0.11070 D42 2.76897 0.00070 0.00987 0.00987 0.01968 2.78866 D43 -0.31783 0.00065 0.00708 0.00649 0.01347 -0.30436 D44 -0.47885 -0.00040 -0.00473 0.00374 -0.00094 -0.47979 D45 1.62130 -0.00001 -0.00435 0.00347 -0.00089 1.62041 D46 -2.64095 0.00003 -0.00324 0.00451 0.00126 -2.63969 D47 2.60319 -0.00056 -0.00688 0.00097 -0.00585 2.59734 D48 -1.57984 -0.00017 -0.00649 0.00070 -0.00580 -1.58564 D49 0.44109 -0.00013 -0.00538 0.00174 -0.00365 0.43745 D50 0.94892 -0.00079 -0.00068 -0.00809 -0.00876 0.94016 D51 -1.22449 -0.00014 0.00285 -0.00969 -0.00687 -1.23136 D52 3.00176 -0.00029 0.00743 -0.01094 -0.00351 2.99824 D53 -1.18806 -0.00046 0.00151 -0.01126 -0.00973 -1.19779 D54 2.92171 0.00019 0.00504 -0.01286 -0.00783 2.91388 D55 0.86478 0.00004 0.00962 -0.01411 -0.00448 0.86030 D56 2.84868 -0.00031 0.00225 -0.00600 -0.00370 2.84498 D57 0.67528 0.00034 0.00578 -0.00760 -0.00181 0.67347 D58 -1.38166 0.00019 0.01036 -0.00885 0.00155 -1.38011 D59 -1.57194 -0.00002 -0.00896 0.03053 0.02166 -1.55028 D60 0.59804 -0.00010 -0.01392 0.03708 0.02320 0.62124 D61 2.62246 -0.00002 -0.01217 0.03585 0.02372 2.64619 D62 0.51373 -0.00020 -0.00922 0.03307 0.02392 0.53764 D63 2.68371 -0.00028 -0.01418 0.03962 0.02546 2.70916 D64 -1.57506 -0.00020 -0.01243 0.03839 0.02598 -1.54908 D65 2.84191 -0.00063 -0.01167 0.02770 0.01610 2.85801 D66 -1.27129 -0.00070 -0.01663 0.03425 0.01764 -1.25365 D67 0.75313 -0.00062 -0.01488 0.03301 0.01816 0.77129 D68 1.46044 0.00012 0.01029 -0.00184 0.00825 1.46869 D69 -2.65930 0.00003 0.01183 0.00155 0.01337 -2.64593 D70 -0.62054 -0.00013 0.00932 0.00306 0.01233 -0.60821 D71 -0.54275 0.00016 0.00872 -0.00444 0.00405 -0.53870 D72 1.62070 0.00007 0.01026 -0.00105 0.00917 1.62987 D73 -2.62373 -0.00009 0.00776 0.00046 0.00813 -2.61560 D74 -2.77665 -0.00009 0.00897 0.00191 0.01071 -2.76595 D75 -0.61320 -0.00018 0.01052 0.00530 0.01583 -0.59738 D76 1.42555 -0.00034 0.00801 0.00681 0.01479 1.44034 D77 -1.22415 0.00047 0.00533 0.00196 0.00726 -1.21689 D78 3.01496 -0.00046 -0.00198 -0.00246 -0.00446 3.01050 D79 0.90087 -0.00019 0.00124 -0.00328 -0.00204 0.89884 D80 0.90688 0.00095 0.00597 0.00567 0.01172 0.91860 D81 -1.13719 0.00002 -0.00133 0.00126 -0.00001 -1.13719 D82 3.03191 0.00029 0.00189 0.00044 0.00242 3.03433 D83 3.03223 0.00057 -0.00651 0.00306 -0.00341 3.02882 D84 0.98816 -0.00035 -0.01381 -0.00136 -0.01514 0.97303 D85 -1.12593 -0.00009 -0.01059 -0.00218 -0.01271 -1.13864 D86 -0.97390 0.00028 -0.00265 0.00753 0.00489 -0.96901 D87 1.13083 0.00012 -0.00061 0.00382 0.00329 1.13412 D88 -3.08261 0.00004 -0.00008 0.00205 0.00202 -3.08059 D89 -3.04804 0.00034 -0.00201 0.00496 0.00287 -3.04517 D90 -0.94331 0.00017 0.00003 0.00125 0.00127 -0.94205 D91 1.12643 0.00010 0.00056 -0.00051 0.00000 1.12643 D92 1.08631 0.00031 0.00338 0.00884 0.01223 1.09854 D93 -3.09215 0.00014 0.00541 0.00513 0.01063 -3.08152 D94 -1.02240 0.00007 0.00594 0.00336 0.00936 -1.01304 D95 -2.73442 -0.00057 0.15696 -0.08146 0.07559 -2.65883 D96 -0.74045 -0.00048 0.16411 -0.08224 0.08185 -0.65860 D97 1.45598 -0.00134 0.15476 -0.08460 0.07010 1.52608 D98 2.25158 0.00080 0.00143 -0.00901 -0.00758 2.24399 D99 -1.60977 0.00038 -0.00403 0.02262 0.01863 -1.59114 D100 0.08832 0.00026 0.00143 -0.00635 -0.00493 0.08339 D101 2.51016 -0.00016 -0.00403 0.02528 0.02128 2.53144 D102 -1.97447 0.00065 0.00170 -0.00735 -0.00565 -1.98011 D103 0.44737 0.00022 -0.00376 0.02428 0.02056 0.46794 D104 -0.80248 -0.00023 -0.00801 0.03152 0.02357 -0.77891 D105 -2.90040 -0.00038 -0.00706 0.02890 0.02193 -2.87846 D106 1.34764 0.00007 -0.00319 0.03243 0.02931 1.37695 D107 3.05200 0.00051 -0.00132 -0.00035 -0.00171 3.05029 D108 0.95408 0.00036 -0.00036 -0.00297 -0.00335 0.95074 D109 -1.08107 0.00081 0.00351 0.00055 0.00402 -1.07704 D110 2.85780 0.00026 0.01002 -0.02751 -0.01745 2.84035 D111 -1.32458 0.00047 0.01099 -0.02683 -0.01580 -1.34039 D112 0.79062 0.00017 0.00964 -0.02861 -0.01893 0.77169 D113 -0.96015 -0.00007 0.00464 0.00689 0.01148 -0.94867 D114 1.14064 0.00014 0.00561 0.00756 0.01313 1.15378 D115 -3.02733 -0.00016 0.00426 0.00578 0.01001 -3.01732 D116 0.46258 0.00045 0.01169 -0.04690 -0.03514 0.42744 D117 -1.68335 0.00037 0.01548 -0.05155 -0.03601 -1.71936 D118 2.56395 0.00019 0.01390 -0.05555 -0.04162 2.52233 D119 2.54147 -0.00002 0.00940 -0.04618 -0.03677 2.50470 D120 0.39553 -0.00010 0.01318 -0.05084 -0.03763 0.35790 D121 -1.64036 -0.00028 0.01161 -0.05484 -0.04324 -1.68360 D122 -1.71958 0.00043 0.00712 -0.04865 -0.04150 -1.76108 D123 2.41767 0.00035 0.01091 -0.05331 -0.04236 2.37531 D124 0.38178 0.00017 0.00933 -0.05731 -0.04797 0.33381 D125 1.18508 -0.00145 -0.01574 0.00116 -0.01428 1.17080 D126 -0.92446 0.00001 -0.01136 0.01058 -0.00069 -0.92515 D127 -3.01465 -0.00083 -0.01112 0.00584 -0.00515 -3.01980 D128 -0.94739 -0.00077 -0.01587 0.00905 -0.00665 -0.95404 D129 -3.05693 0.00069 -0.01148 0.01848 0.00694 -3.04999 D130 1.13606 -0.00015 -0.01125 0.01374 0.00248 1.13854 D131 -2.99053 -0.00122 -0.02095 0.00645 -0.01430 -3.00483 D132 1.18312 0.00025 -0.01657 0.01588 -0.00071 1.18240 D133 -0.90708 -0.00059 -0.01633 0.01114 -0.00517 -0.91225 D134 -1.07153 0.00125 0.03098 -0.01417 0.01672 -1.05482 D135 2.03741 0.00050 0.03699 -0.09392 -0.05719 1.98022 D136 1.00226 0.00076 0.03207 -0.02769 0.00461 1.00687 D137 -2.17198 0.00000 0.03808 -0.10744 -0.06930 -2.24128 D138 3.10644 -0.00022 0.02208 -0.01713 0.00491 3.11135 D139 -0.06780 -0.00098 0.02809 -0.09688 -0.06899 -0.13680 D140 0.73805 -0.00117 -0.02735 0.01750 -0.00967 0.72838 D141 -1.46889 -0.00073 -0.02862 0.01583 -0.01274 -1.48163 D142 2.76235 -0.00030 -0.02280 0.01361 -0.00895 2.75341 D143 -2.37114 -0.00048 -0.03336 0.09660 0.06309 -2.30805 D144 1.70511 -0.00003 -0.03464 0.09493 0.06002 1.76512 D145 -0.34683 0.00040 -0.02881 0.09271 0.06381 -0.28302 D146 0.59856 -0.00025 -0.01036 -0.00575 -0.01601 0.58254 D147 -1.50778 -0.00065 -0.01771 -0.00193 -0.01998 -1.52776 D148 2.70797 -0.00055 -0.01239 -0.00521 -0.01767 2.69030 D149 -1.05553 0.00026 -0.00684 0.00994 0.00310 -1.05243 D150 1.09325 -0.00064 -0.01009 0.00752 -0.00256 1.09069 D151 -3.12295 -0.00016 -0.00838 0.00863 0.00026 -3.12270 Item Value Threshold Converged? Maximum Force 0.008197 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.102793 0.001800 NO RMS Displacement 0.018758 0.001200 NO Predicted change in Energy=-2.211752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014101 0.110996 -0.052346 2 6 0 0.046535 0.023985 1.459891 3 6 0 1.208057 -0.003942 2.227164 4 6 0 1.151457 0.072732 3.623946 5 6 0 -0.057864 0.224729 4.312380 6 6 0 -1.217030 0.262672 3.530566 7 6 0 -1.147856 0.093530 2.162613 8 6 0 -2.561421 0.092382 1.617068 9 6 0 -2.519135 0.683254 0.195868 10 6 0 -1.452244 -0.163339 -0.564903 11 1 0 -1.507194 0.156435 -1.626347 12 7 0 -1.698912 -1.599371 -0.443161 13 6 0 -2.891388 -2.078358 0.232866 14 6 0 -3.175237 -1.334668 1.555547 15 1 0 -2.815049 -1.906882 2.416614 16 1 0 -4.262989 -1.247419 1.658490 17 1 0 -2.734938 -3.144926 0.443676 18 1 0 -3.789722 -2.018488 -0.409937 19 6 0 -1.356628 -2.364938 -1.617058 20 1 0 -1.271702 -3.429703 -1.364425 21 1 0 -2.101823 -2.278001 -2.437757 22 1 0 -0.386679 -2.046660 -2.017450 23 6 0 -2.229040 2.193193 0.228621 24 6 0 -3.278324 2.899573 1.125052 25 6 0 -3.054275 2.443448 2.554388 26 6 0 -3.210252 0.921057 2.763507 27 1 0 -4.269446 0.689434 2.921071 28 8 0 -2.491067 0.514821 3.964468 29 8 0 -2.673382 3.180293 3.436678 30 1 0 -4.275490 2.609744 0.770915 31 1 0 -3.179259 3.987578 1.074965 32 1 0 -1.226780 2.394474 0.623619 33 1 0 -2.265965 2.600669 -0.789852 34 8 0 -3.814033 0.512184 -0.408663 35 1 0 -3.691809 0.459690 -1.366086 36 8 0 -0.202821 0.367246 5.661071 37 6 0 0.970637 0.362071 6.456337 38 1 0 1.524549 -0.581205 6.353359 39 1 0 1.629788 1.204547 6.204908 40 1 0 0.633665 0.467369 7.490582 41 1 0 2.085221 0.054075 4.177157 42 1 0 2.180907 -0.060764 1.742541 43 1 0 0.319409 1.109065 -0.381463 44 1 0 0.676116 -0.601989 -0.519132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515951 0.000000 3 C 2.589024 1.392344 0.000000 4 C 3.856826 2.430300 1.400028 0.000000 5 C 4.366426 2.861448 2.450096 1.399822 0.000000 6 C 3.782499 2.437470 2.766042 2.377925 1.398692 7 C 2.488322 1.387524 2.358811 2.724475 2.413875 8 C 3.045673 2.613582 3.819745 4.220593 3.681035 9 C 2.581528 2.935141 4.300043 5.059417 4.818068 10 C 1.551203 2.526108 3.859825 4.937757 5.087512 11 H 2.169994 3.457815 4.716764 5.885661 6.113403 12 N 2.432423 3.050160 4.257523 5.240409 5.351219 13 C 3.626761 3.815341 5.008580 5.698351 5.474989 14 C 3.829888 3.497842 4.629812 4.997932 4.444081 15 H 4.244161 3.582210 4.454487 4.594528 3.967337 16 H 4.777583 4.497544 5.639323 5.909487 5.185887 17 H 4.272004 4.337197 5.347319 5.964185 5.786896 18 H 4.349470 4.731259 5.999207 6.712723 6.423321 19 C 3.221949 4.140463 5.189408 6.300860 6.599348 20 H 3.979908 4.652147 5.548383 6.559161 6.859620 21 H 3.969393 5.010613 6.155334 7.270076 7.483700 22 H 2.942096 4.070276 4.973191 6.219568 6.733058 23 C 3.052940 3.376349 4.542600 5.239499 5.026524 24 C 4.451694 4.408606 5.456433 5.818802 5.261674 25 C 4.634442 4.082493 4.925877 4.944940 4.122102 26 C 4.335967 3.620886 4.545849 4.525982 3.580702 27 H 5.223386 4.604949 5.564649 5.500959 4.459721 28 O 4.736373 3.599062 4.119570 3.685021 2.475010 29 O 5.354030 4.611714 5.164091 4.931673 4.042666 30 H 5.008088 5.083379 6.246703 6.635358 6.001553 31 H 5.130004 5.124840 6.042213 6.370120 5.863701 32 H 2.672413 2.817783 3.775207 4.477551 4.436340 33 H 3.437045 4.128959 5.287269 6.127875 6.045955 34 O 3.837629 4.316690 5.695204 6.411797 6.039841 35 H 3.920847 4.706506 6.093857 6.964724 6.745794 36 O 5.722273 4.222549 3.730961 2.463876 1.363925 37 C 6.587541 5.092420 4.251616 2.852868 2.381855 38 H 6.624170 5.147505 4.178382 2.831347 2.705394 39 H 6.561360 5.139611 4.178606 2.858527 2.718433 40 H 7.579073 6.075404 5.315601 3.921061 3.261603 41 H 4.722191 3.397158 2.138984 1.085498 2.154117 42 H 2.840630 2.154674 1.088359 2.148783 3.420186 43 H 1.102582 2.154633 2.972106 4.220140 4.791299 44 H 1.096648 2.169044 2.860554 4.224487 4.956379 6 7 8 9 10 6 C 0.000000 7 C 1.380106 0.000000 8 C 2.344751 1.515185 0.000000 9 C 3.604522 2.469062 1.539717 0.000000 10 C 4.124279 2.756442 2.461029 1.560048 0.000000 11 H 5.166162 3.806481 3.411046 2.149890 1.109927 12 N 4.414739 3.155888 2.801873 2.508287 1.462140 13 C 4.377068 3.388351 2.595574 2.786834 2.524850 14 C 3.207299 2.553145 1.554679 2.520160 2.972713 15 H 2.915737 2.616429 2.168100 3.424629 3.713034 16 H 3.881096 3.428752 2.166130 2.984592 3.744195 17 H 4.841969 3.995143 3.447771 3.842258 3.398881 18 H 5.229722 4.249480 3.173837 3.046440 2.988209 19 C 5.781164 4.513708 4.236687 3.732238 2.441969 20 H 6.131685 4.986833 4.791426 4.572420 3.367635 21 H 6.546660 5.262852 4.719274 3.984866 2.898505 22 H 6.066546 4.757387 4.744968 4.110788 2.606189 23 C 3.956503 3.052519 2.540014 1.537902 2.605060 24 C 4.121732 3.672779 2.938767 2.520282 3.946130 25 C 3.013997 3.051236 2.578563 2.991200 4.369419 26 C 2.234901 2.302033 1.556280 2.669638 3.917247 27 H 3.141791 3.267214 2.230302 3.238883 4.562441 28 O 1.369314 2.286567 2.386146 3.772467 4.696196 29 O 3.262252 3.671318 3.585904 4.094123 5.355716 30 H 4.741160 4.248559 3.160873 2.669612 4.176735 31 H 4.873935 4.524731 3.980974 3.482403 4.785589 32 H 3.604861 2.769310 2.840394 2.186648 2.829457 33 H 5.023197 4.031496 3.488848 2.170765 2.890067 34 O 4.724849 3.727630 2.418441 1.439264 2.461461 35 H 5.490041 4.365488 3.211215 1.965921 2.458803 36 O 2.361908 3.634174 4.689617 5.944209 6.372231 37 C 3.654573 4.795435 5.997224 7.174619 7.446088 38 H 4.024493 5.015912 6.291369 7.474285 7.543093 39 H 4.017911 5.028898 6.312798 7.320784 7.563093 40 H 4.375923 5.630349 6.696817 7.949818 8.345037 41 H 3.371417 3.809558 5.305356 6.119365 5.920140 42 H 3.853261 3.358709 4.746458 5.003615 4.305184 43 H 4.287306 3.107490 3.650609 2.927791 2.188930 44 H 4.553207 3.316983 3.940450 3.517485 2.173574 11 12 13 14 15 11 H 0.000000 12 N 2.125921 0.000000 13 C 3.219777 1.452047 0.000000 14 C 3.889756 2.498887 1.543740 0.000000 15 H 4.723695 3.085229 2.191800 1.094806 0.000000 16 H 4.511692 3.333962 2.145730 1.096091 1.762434 17 H 4.085503 2.061206 1.098401 2.169599 2.330591 18 H 3.379331 2.132662 1.106247 2.169868 2.991961 19 C 2.525882 1.442666 2.420709 3.799239 4.313620 20 H 3.603394 2.093168 2.645913 4.066800 4.358573 21 H 2.634094 2.145061 2.792041 4.241294 4.920501 22 H 2.502428 2.097715 3.367268 4.587952 5.057414 23 C 2.847867 3.887913 4.322600 3.886106 4.684158 24 C 4.269883 5.019396 5.072032 4.257317 4.998477 25 C 5.010233 5.212169 5.085541 3.909792 4.359081 26 C 4.770312 4.349647 3.937297 2.559040 2.876415 27 H 5.347255 4.812934 4.097092 2.675619 3.018378 28 O 5.688028 4.952223 4.561764 3.113133 2.892312 29 O 6.011483 6.232810 6.161602 4.916846 5.190371 30 H 4.407840 5.082262 4.917676 4.169483 5.024055 31 H 4.977001 5.975796 6.130871 5.343901 6.056181 32 H 3.185874 4.160737 4.788511 4.309463 4.923322 33 H 2.692533 4.252304 4.830156 4.670605 5.558861 34 O 2.632644 2.988912 2.823781 2.770748 3.851239 35 H 2.220865 3.010509 3.104675 3.467349 4.547328 36 O 7.406233 6.585402 6.532594 5.346690 4.745724 37 C 8.456460 7.653550 7.720268 6.639649 5.983221 38 H 8.568039 7.590787 7.694310 6.758305 6.007287 39 H 8.501044 7.946007 8.178251 7.152093 6.617307 40 H 9.370077 8.523884 8.460565 7.278716 6.578438 41 H 6.826169 6.196845 6.698607 6.039359 5.563947 42 H 4.999867 4.711433 5.663743 5.508727 5.368622 43 H 2.407014 3.378321 4.565773 4.683629 5.172040 44 H 2.562806 2.577072 3.933478 4.435542 4.744426 16 17 18 19 20 16 H 0.000000 17 H 2.722361 0.000000 18 H 2.257636 1.763544 0.000000 19 C 4.519403 2.598988 2.738086 0.000000 20 H 4.779978 2.343371 3.040231 1.097616 0.000000 21 H 4.744679 3.074906 2.651113 1.111945 1.779764 22 H 5.401584 3.574583 3.763721 1.096548 1.767064 23 C 4.244913 5.366349 4.536710 4.994416 5.922099 24 C 4.295540 6.107005 5.177358 6.239163 7.091105 25 C 3.985740 5.982225 5.407123 6.588137 7.282072 26 C 2.651717 4.705291 4.364339 5.781266 6.302929 27 H 2.312044 4.816069 4.319559 6.197444 6.657270 28 O 3.400402 5.084211 5.219155 6.382273 6.741159 29 O 5.029257 6.997874 6.562772 7.617327 8.288989 30 H 3.957986 5.966290 4.801137 6.242567 7.075122 31 H 5.377747 7.174159 6.216946 7.136066 8.037752 32 H 4.853134 5.743856 5.206836 5.262081 6.154298 33 H 4.978983 5.895201 4.878810 5.115508 6.138737 34 O 2.751524 3.907094 2.530789 3.972013 4.787004 35 H 3.519734 4.145370 2.658039 3.673497 4.580862 36 O 5.925602 6.779984 7.444106 7.859215 8.057104 37 C 7.280154 7.885583 8.687566 8.833598 8.976077 38 H 7.482061 7.722710 8.720632 8.660856 8.688910 39 H 7.836254 8.435671 9.138666 9.101816 9.337544 40 H 7.805832 8.605524 9.389570 9.743322 9.860463 41 H 6.952506 6.885232 7.736400 7.160368 7.356274 42 H 6.552786 5.946817 6.641856 5.395394 5.737900 43 H 5.541913 5.301540 5.164044 4.050246 4.908998 44 H 5.436302 4.362203 4.686373 2.906111 3.536167 21 22 23 24 25 21 H 0.000000 22 H 1.780982 0.000000 23 C 5.207430 5.139600 0.000000 24 C 6.394140 6.534688 1.550341 0.000000 25 C 6.936913 6.941099 2.480491 1.516988 0.000000 26 C 6.206104 6.295829 3.001126 2.569766 1.544582 27 H 6.497791 6.852086 3.697815 3.015415 2.165101 28 O 6.995702 6.839078 4.103919 3.790660 2.454614 29 O 8.039193 7.892880 3.385769 2.405904 1.210972 30 H 6.237824 6.676821 2.157674 1.097157 2.167901 31 H 7.263440 7.333046 2.199780 1.093653 2.142114 32 H 5.654179 5.234949 1.095931 2.171496 2.658949 33 H 5.152083 5.161045 1.097582 2.186566 3.439491 34 O 3.851495 4.569753 2.396690 2.887713 3.617552 35 H 3.342377 4.198804 2.772691 3.511377 4.439805 36 O 8.728949 8.051114 6.078747 6.037125 4.700307 37 C 9.773173 8.913437 7.237085 7.274283 5.979737 38 H 9.659886 8.710384 7.700593 7.906870 6.674304 39 H 10.037366 9.068829 7.182199 7.264132 6.066434 40 H 10.657948 9.887573 7.994350 7.857433 6.470842 41 H 8.168660 6.992605 6.227328 6.795574 5.895499 42 H 6.382226 4.967274 5.178795 6.240841 5.859804 43 H 4.643589 3.624033 2.835865 4.291758 4.667071 44 H 3.769228 2.336999 4.100257 5.531896 5.712883 26 27 28 29 30 26 C 0.000000 27 H 1.095613 0.000000 28 O 1.457588 2.069251 0.000000 29 O 2.417754 3.002940 2.723333 0.000000 30 H 2.820784 2.882845 4.215643 3.162051 0.000000 31 H 3.500812 3.933748 4.569779 2.546627 1.786784 32 H 3.268677 4.176514 4.036434 3.259367 3.059849 33 H 4.042170 4.630088 5.196633 4.285499 2.544459 34 O 3.254902 3.365404 4.568864 4.817315 2.450327 35 H 4.183097 4.331993 5.464397 5.612968 3.087101 36 O 4.212746 4.914148 2.852422 4.354863 6.747522 37 C 5.606184 6.329593 4.268037 5.508139 8.055924 38 H 6.128798 6.853138 4.799296 6.346536 8.659462 39 H 5.945553 6.771255 4.740964 5.484883 8.147096 40 H 6.109564 6.705986 4.711654 5.893272 8.593224 41 H 5.549063 6.508704 4.604339 5.741590 7.654579 42 H 5.574131 6.599908 5.205343 6.077719 7.054129 43 H 4.731246 5.669252 5.209512 5.274939 4.969217 44 H 5.310296 6.161279 5.601873 6.416636 6.041345 31 32 33 34 35 31 H 0.000000 32 H 2.560053 0.000000 33 H 2.497031 1.766443 0.000000 34 O 3.831768 3.361919 2.627468 0.000000 35 H 4.320582 3.711965 2.636071 0.966620 0.000000 36 O 6.557313 5.525765 7.131560 7.064243 7.846179 37 C 7.702279 6.555907 8.245858 8.369219 9.107044 38 H 8.417899 7.018148 8.690097 8.684520 9.374630 39 H 7.562309 6.381747 8.127282 8.593827 9.284081 40 H 8.251691 7.370900 9.029087 9.065434 9.856488 41 H 7.267103 5.392073 7.077368 7.486040 8.016617 42 H 6.750268 4.346552 5.768094 6.394939 6.665075 43 H 4.758960 2.247925 3.012611 4.176404 4.181034 44 H 6.202353 3.729032 4.357309 4.627636 4.574195 36 37 38 39 40 36 O 0.000000 37 C 1.417561 0.000000 38 H 2.088690 1.098723 0.000000 39 H 2.086933 1.098846 1.795000 0.000000 40 H 2.014161 1.092840 1.785065 1.785679 0.000000 41 H 2.745034 2.555743 2.335334 2.375454 3.640962 42 H 4.606541 4.885020 4.686289 4.670917 5.976023 43 H 6.110256 6.909241 7.047496 6.716137 7.904405 44 H 6.317187 7.047931 6.924695 7.027502 8.080894 41 42 43 44 41 H 0.000000 42 H 2.439200 0.000000 43 H 5.001211 3.056970 0.000000 44 H 4.946830 2.769926 1.753253 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.176964 -1.455630 -1.620391 2 6 0 0.191250 -1.360884 -0.974543 3 6 0 1.321257 -2.080684 -1.353480 4 6 0 2.573976 -1.803663 -0.793091 5 6 0 2.762824 -0.771403 0.133342 6 6 0 1.622658 -0.047999 0.498097 7 6 0 0.381865 -0.395786 0.003963 8 6 0 -0.650663 0.506142 0.649099 9 6 0 -1.794692 0.711397 -0.360750 10 6 0 -2.244892 -0.727071 -0.763091 11 1 0 -3.157214 -0.600713 -1.382479 12 7 0 -2.522461 -1.564209 0.403104 13 6 0 -2.467063 -0.994754 1.737679 14 6 0 -1.231977 -0.095582 1.959453 15 1 0 -0.434974 -0.638505 2.477738 16 1 0 -1.537462 0.729882 2.612679 17 1 0 -2.434814 -1.834831 2.444586 18 1 0 -3.377720 -0.417270 1.984657 19 6 0 -3.605579 -2.499715 0.221530 20 1 0 -3.562630 -3.283714 0.988511 21 1 0 -4.612455 -2.031858 0.282618 22 1 0 -3.530481 -2.994097 -0.754361 23 6 0 -1.346212 1.591541 -1.539460 24 6 0 -0.795627 2.935783 -0.997771 25 6 0 0.485091 2.644017 -0.238898 26 6 0 0.303335 1.694308 0.965573 27 1 0 -0.007050 2.280067 1.837878 28 8 0 1.577808 1.066809 1.291955 29 8 0 1.576169 3.022290 -0.603468 30 1 0 -1.555284 3.370136 -0.335947 31 1 0 -0.580934 3.636107 -1.809886 32 1 0 -0.565845 1.095952 -2.128088 33 1 0 -2.195025 1.773601 -2.211068 34 8 0 -2.869648 1.402716 0.301086 35 1 0 -3.696402 1.155370 -0.134405 36 8 0 3.951842 -0.392879 0.684021 37 6 0 5.116282 -1.101021 0.294030 38 1 0 5.042930 -2.168419 0.543976 39 1 0 5.313673 -0.988132 -0.781031 40 1 0 5.940896 -0.657942 0.857936 41 1 0 3.425855 -2.387968 -1.126550 42 1 0 1.245044 -2.855377 -2.114116 43 1 0 -1.142397 -1.017619 -2.631648 44 1 0 -1.479056 -2.500667 -1.759222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4316679 0.2494754 0.1991779 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2156.3504586609 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.89D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001892 -0.000945 -0.002802 Ang= -0.40 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) = -1054.15004727 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0091 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 0.000968460 0.002110717 -0.000112708 2 6 -0.002261236 -0.001054778 -0.004255474 3 6 0.004550410 0.000602143 -0.000943157 4 6 0.005641002 -0.000823750 0.001478253 5 6 -0.003032510 0.001187415 0.003673791 6 6 0.003618226 -0.000440596 0.002163369 7 6 -0.000737833 -0.001447262 -0.002670467 8 6 -0.001734255 0.001138242 -0.001979871 9 6 -0.001834381 -0.000145655 0.000287782 10 6 0.001582703 0.005232633 -0.001882657 11 1 -0.000187461 -0.000887513 0.000629046 12 7 0.003291863 -0.003473460 0.003447329 13 6 -0.004976460 -0.000104156 0.000292848 14 6 -0.001134622 -0.000823307 0.000542269 15 1 0.000698319 0.000214081 -0.000726013 16 1 0.000899296 -0.000153579 0.000484794 17 1 0.000175972 0.000486987 -0.000284506 18 1 0.001054112 0.000306338 -0.000170970 19 6 -0.000027035 -0.001736118 -0.004067226 20 1 -0.000399884 0.000764625 0.000431871 21 1 0.000587699 0.000285611 0.000723165 22 1 -0.000463397 0.000240816 0.000580320 23 6 0.001825132 0.001765210 0.001057764 24 6 0.000151667 -0.000034953 -0.003001486 25 6 0.004901507 -0.001336705 -0.002678711 26 6 -0.001104487 -0.000575833 0.004027958 27 1 0.000753004 -0.000820607 0.000261735 28 8 -0.006373945 0.002391309 -0.001744905 29 8 -0.002457707 0.001081842 0.001877358 30 1 0.000063289 0.000648482 0.000528014 31 1 -0.000030643 -0.000383650 0.000975673 32 1 -0.000831868 0.000345522 -0.000785362 33 1 -0.000652960 -0.000316987 0.000105103 34 8 -0.000761662 -0.003393205 0.004899784 35 1 0.000719565 0.001374391 -0.003602184 36 8 0.000069900 -0.000735067 -0.000284780 37 6 -0.000571436 0.000479467 0.000688737 38 1 0.000366152 0.000457705 -0.000182307 39 1 0.000367062 -0.000748416 -0.000107084 40 1 -0.000141205 0.000050730 -0.000878505 41 1 -0.000776148 0.000022176 0.000236760 42 1 -0.000300812 -0.000012449 0.000547838 43 1 -0.000331281 -0.001187915 0.000564347 44 1 -0.001162107 -0.000550483 -0.000147534 ------------------------------------------------------------------- Cartesian Forces: Max 0.006373945 RMS 0.001875636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005797292 RMS 0.000878513 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 Update second derivatives using D2CorX and points 11 10 DE= 1.15D-04 DEPred=-2.21D-04 R=-5.21D-01 Trust test=-5.21D-01 RLast= 2.76D-01 DXMaxT set to 2.12D-01 ITU= -1 0 0 -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61160. Iteration 1 RMS(Cart)= 0.01146407 RMS(Int)= 0.00013624 Iteration 2 RMS(Cart)= 0.00014622 RMS(Int)= 0.00002409 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86473 0.00005 0.00175 0.00000 0.00173 2.86647 R2 2.93135 -0.00002 0.00045 0.00000 0.00044 2.93179 R3 2.08358 -0.00134 0.00129 0.00000 0.00129 2.08487 R4 2.07236 -0.00031 -0.00085 0.00000 -0.00085 2.07151 R5 2.63115 0.00580 -0.00255 0.00000 -0.00255 2.62860 R6 2.62204 0.00210 -0.00322 0.00000 -0.00321 2.61883 R7 2.64567 0.00374 -0.00202 0.00000 -0.00203 2.64364 R8 2.05670 -0.00051 -0.00003 0.00000 -0.00003 2.05667 R9 2.64528 0.00488 -0.00385 0.00000 -0.00386 2.64142 R10 2.05129 -0.00055 0.00002 0.00000 0.00002 2.05131 R11 2.64314 0.00168 -0.00193 0.00000 -0.00193 2.64121 R12 2.57744 -0.00082 0.00279 0.00000 0.00279 2.58023 R13 2.60802 0.00344 -0.00244 0.00000 -0.00244 2.60558 R14 2.58763 0.00470 0.00167 0.00000 0.00166 2.58929 R15 2.86328 0.00147 0.00070 0.00000 0.00072 2.86400 R16 2.90964 -0.00061 -0.00157 0.00000 -0.00153 2.90811 R17 2.93792 0.00067 -0.00426 0.00000 -0.00425 2.93366 R18 2.94094 0.00091 0.00107 0.00000 0.00109 2.94203 R19 2.94806 0.00074 0.00175 0.00000 0.00175 2.94981 R20 2.90621 0.00153 -0.00165 0.00000 -0.00162 2.90459 R21 2.71981 -0.00027 -0.00022 0.00000 -0.00022 2.71959 R22 2.09746 -0.00085 0.00185 0.00000 0.00185 2.09931 R23 2.76305 0.00334 -0.00404 0.00000 -0.00404 2.75901 R24 2.74397 0.00218 -0.00037 0.00000 -0.00037 2.74360 R25 2.72624 0.00206 0.00012 0.00000 0.00012 2.72636 R26 2.91725 -0.00029 -0.00112 0.00000 -0.00112 2.91613 R27 2.07568 -0.00050 0.00033 0.00000 0.00033 2.07600 R28 2.09050 -0.00074 -0.00105 0.00000 -0.00105 2.08946 R29 2.06888 -0.00045 0.00004 0.00000 0.00004 2.06893 R30 2.07131 -0.00086 0.00086 0.00000 0.00086 2.07217 R31 2.07419 -0.00068 -0.00002 0.00000 -0.00002 2.07417 R32 2.10127 -0.00090 0.00059 0.00000 0.00059 2.10186 R33 2.07217 -0.00055 0.00018 0.00000 0.00018 2.07236 R34 2.92972 -0.00141 0.00056 0.00000 0.00055 2.93027 R35 2.07101 -0.00098 0.00135 0.00000 0.00135 2.07236 R36 2.07413 -0.00019 -0.00013 0.00000 -0.00013 2.07400 R37 2.86669 0.00048 0.00084 0.00000 0.00081 2.86750 R38 2.07333 -0.00040 0.00023 0.00000 0.00023 2.07355 R39 2.06670 -0.00043 -0.00021 0.00000 -0.00021 2.06650 R40 2.91884 0.00072 -0.00339 0.00000 -0.00342 2.91542 R41 2.28841 0.00125 0.00071 0.00000 0.00071 2.28912 R42 2.07041 -0.00052 0.00089 0.00000 0.00089 2.07130 R43 2.75444 -0.00287 -0.00467 0.00000 -0.00468 2.74977 R44 1.82665 0.00358 -0.00198 0.00000 -0.00198 1.82467 R45 2.67880 -0.00025 -0.00126 0.00000 -0.00126 2.67754 R46 2.07629 -0.00019 -0.00037 0.00000 -0.00037 2.07591 R47 2.07652 -0.00033 -0.00021 0.00000 -0.00021 2.07631 R48 2.06517 -0.00078 0.00076 0.00000 0.00076 2.06592 A1 1.93537 0.00022 -0.00067 0.00000 -0.00067 1.93470 A2 1.91519 -0.00002 0.00088 0.00000 0.00088 1.91607 A3 1.94133 0.00020 -0.00301 0.00000 -0.00301 1.93832 A4 1.91973 0.00001 0.00050 0.00000 0.00050 1.92022 A5 1.90486 -0.00077 0.00231 0.00000 0.00231 1.90718 A6 1.84532 0.00036 0.00005 0.00000 0.00005 1.84537 A7 2.19473 0.00086 -0.00160 0.00000 -0.00161 2.19313 A8 2.05772 -0.00069 0.00197 0.00000 0.00198 2.05969 A9 2.02641 -0.00019 0.00008 0.00000 0.00009 2.02651 A10 2.11176 -0.00019 -0.00055 0.00000 -0.00055 2.11121 A11 2.09596 0.00046 -0.00133 0.00000 -0.00133 2.09463 A12 2.07515 -0.00027 0.00178 0.00000 0.00178 2.07693 A13 2.13121 -0.00071 0.00034 0.00000 0.00033 2.13154 A14 2.06319 0.00096 -0.00187 0.00000 -0.00187 2.06132 A15 2.08791 -0.00026 0.00150 0.00000 0.00150 2.08941 A16 2.03087 0.00024 0.00073 0.00000 0.00074 2.03161 A17 2.20120 -0.00032 -0.00023 0.00000 -0.00023 2.20097 A18 2.05082 0.00008 -0.00050 0.00000 -0.00051 2.05032 A19 2.10502 0.00069 -0.00110 0.00000 -0.00109 2.10393 A20 2.21300 0.00085 0.00163 0.00000 0.00161 2.21461 A21 1.96415 -0.00154 -0.00069 0.00000 -0.00068 1.96347 A22 2.15470 0.00013 0.00123 0.00000 0.00122 2.15592 A23 2.24041 0.00035 -0.00100 0.00000 -0.00099 2.23942 A24 1.88621 -0.00049 -0.00006 0.00000 -0.00006 1.88615 A25 1.88223 -0.00029 -0.00147 0.00000 -0.00149 1.88075 A26 1.96414 0.00009 -0.00016 0.00000 -0.00016 1.96398 A27 1.69442 0.00045 -0.00284 0.00000 -0.00284 1.69158 A28 1.90347 0.00022 0.00085 0.00000 0.00086 1.90433 A29 2.07952 0.00009 0.00289 0.00000 0.00290 2.08242 A30 1.93190 -0.00055 0.00019 0.00000 0.00018 1.93208 A31 1.83449 0.00032 -0.00067 0.00000 -0.00067 1.83382 A32 1.94153 0.00041 -0.00316 0.00000 -0.00315 1.93838 A33 1.89376 -0.00092 -0.00512 0.00000 -0.00512 1.88864 A34 1.99785 -0.00084 0.00283 0.00000 0.00282 2.00067 A35 1.92405 0.00014 -0.00036 0.00000 -0.00035 1.92371 A36 1.87062 0.00084 0.00574 0.00000 0.00576 1.87638 A37 1.95728 0.00068 -0.00270 0.00000 -0.00269 1.95459 A38 1.88698 0.00006 -0.00347 0.00000 -0.00347 1.88351 A39 1.87821 0.00000 0.00406 0.00000 0.00406 1.88226 A40 1.85059 0.00015 -0.00258 0.00000 -0.00258 1.84801 A41 1.95736 -0.00069 0.00327 0.00000 0.00327 1.96063 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0.62124 -0.00009 -0.01419 0.00000 -0.01419 0.60705 D61 2.64619 -0.00008 -0.01451 0.00000 -0.01452 2.63167 D62 0.53764 -0.00018 -0.01463 0.00000 -0.01464 0.52300 D63 2.70916 -0.00025 -0.01557 0.00000 -0.01558 2.69359 D64 -1.54908 -0.00024 -0.01589 0.00000 -0.01590 -1.56498 D65 2.85801 -0.00032 -0.00985 0.00000 -0.00985 2.84816 D66 -1.25365 -0.00039 -0.01079 0.00000 -0.01078 -1.26444 D67 0.77129 -0.00037 -0.01111 0.00000 -0.01111 0.76018 D68 1.46869 -0.00020 -0.00505 0.00000 -0.00502 1.46367 D69 -2.64593 -0.00001 -0.00818 0.00000 -0.00817 -2.65409 D70 -0.60821 -0.00032 -0.00754 0.00000 -0.00753 -0.61574 D71 -0.53870 -0.00019 -0.00248 0.00000 -0.00245 -0.54115 D72 1.62987 0.00000 -0.00561 0.00000 -0.00560 1.62427 D73 -2.61560 -0.00031 -0.00498 0.00000 -0.00496 -2.62056 D74 -2.76595 -0.00006 -0.00655 0.00000 -0.00653 -2.77248 D75 -0.59738 0.00013 -0.00968 0.00000 -0.00968 -0.60706 D76 1.44034 -0.00018 -0.00905 0.00000 -0.00904 1.43130 D77 -1.21689 0.00012 -0.00444 0.00000 -0.00445 -1.22134 D78 3.01050 -0.00041 0.00273 0.00000 0.00273 3.01323 D79 0.89884 0.00011 0.00125 0.00000 0.00125 0.90008 D80 0.91860 0.00034 -0.00717 0.00000 -0.00718 0.91143 D81 -1.13719 -0.00019 0.00000 0.00000 0.00000 -1.13719 D82 3.03433 0.00033 -0.00148 0.00000 -0.00148 3.03285 D83 3.02882 0.00095 0.00209 0.00000 0.00208 3.03090 D84 0.97303 0.00043 0.00926 0.00000 0.00926 0.98229 D85 -1.13864 0.00095 0.00777 0.00000 0.00777 -1.13086 D86 -0.96901 -0.00011 -0.00299 0.00000 -0.00301 -0.97202 D87 1.13412 0.00012 -0.00201 0.00000 -0.00202 1.13210 D88 -3.08059 0.00031 -0.00123 0.00000 -0.00125 -3.08184 D89 -3.04517 -0.00023 -0.00175 0.00000 -0.00177 -3.04694 D90 -0.94205 -0.00001 -0.00077 0.00000 -0.00078 -0.94283 D91 1.12643 0.00018 0.00000 0.00000 -0.00001 1.12642 D92 1.09854 -0.00048 -0.00748 0.00000 -0.00748 1.09106 D93 -3.08152 -0.00025 -0.00650 0.00000 -0.00650 -3.08801 D94 -1.01304 -0.00007 -0.00573 0.00000 -0.00572 -1.01876 D95 -2.65883 -0.00072 -0.04623 0.00000 -0.04622 -2.70505 D96 -0.65860 -0.00078 -0.05006 0.00000 -0.05005 -0.70865 D97 1.52608 -0.00117 -0.04287 0.00000 -0.04289 1.48320 D98 2.24399 0.00064 0.00464 0.00000 0.00465 2.24864 D99 -1.59114 0.00007 -0.01139 0.00000 -0.01140 -1.60254 D100 0.08339 0.00024 0.00302 0.00000 0.00303 0.08642 D101 2.53144 -0.00033 -0.01301 0.00000 -0.01302 2.51842 D102 -1.98011 0.00062 0.00345 0.00000 0.00346 -1.97665 D103 0.46794 0.00005 -0.01258 0.00000 -0.01259 0.45535 D104 -0.77891 -0.00043 -0.01441 0.00000 -0.01443 -0.79334 D105 -2.87846 -0.00032 -0.01341 0.00000 -0.01344 -2.89190 D106 1.37695 -0.00008 -0.01792 0.00000 -0.01794 1.35901 D107 3.05029 0.00030 0.00105 0.00000 0.00105 3.05134 D108 0.95074 0.00041 0.00205 0.00000 0.00205 0.95279 D109 -1.07704 0.00065 -0.00246 0.00000 -0.00245 -1.07949 D110 2.84035 0.00055 0.01067 0.00000 0.01067 2.85102 D111 -1.34039 0.00061 0.00967 0.00000 0.00966 -1.33073 D112 0.77169 0.00054 0.01158 0.00000 0.01157 0.78326 D113 -0.94867 -0.00031 -0.00702 0.00000 -0.00702 -0.95569 D114 1.15378 -0.00026 -0.00803 0.00000 -0.00802 1.14575 D115 -3.01732 -0.00033 -0.00612 0.00000 -0.00611 -3.02344 D116 0.42744 0.00076 0.02149 0.00000 0.02148 0.44892 D117 -1.71936 0.00057 0.02202 0.00000 0.02201 -1.69735 D118 2.52233 0.00048 0.02545 0.00000 0.02545 2.54778 D119 2.50470 0.00018 0.02249 0.00000 0.02248 2.52718 D120 0.35790 -0.00001 0.02302 0.00000 0.02301 0.38091 D121 -1.68360 -0.00010 0.02645 0.00000 0.02645 -1.65715 D122 -1.76108 0.00069 0.02538 0.00000 0.02537 -1.73571 D123 2.37531 0.00050 0.02591 0.00000 0.02590 2.40121 D124 0.33381 0.00040 0.02934 0.00000 0.02934 0.36315 D125 1.17080 -0.00035 0.00873 0.00000 0.00871 1.17951 D126 -0.92515 0.00001 0.00042 0.00000 0.00042 -0.92473 D127 -3.01980 -0.00036 0.00315 0.00000 0.00314 -3.01666 D128 -0.95404 -0.00052 0.00407 0.00000 0.00405 -0.94999 D129 -3.04999 -0.00015 -0.00424 0.00000 -0.00424 -3.05423 D130 1.13854 -0.00052 -0.00152 0.00000 -0.00152 1.13702 D131 -3.00483 -0.00053 0.00875 0.00000 0.00873 -2.99610 D132 1.18240 -0.00016 0.00044 0.00000 0.00044 1.18284 D133 -0.91225 -0.00053 0.00316 0.00000 0.00316 -0.90909 D134 -1.05482 -0.00040 -0.01022 0.00000 -0.01022 -1.06504 D135 1.98022 0.00100 0.03498 0.00000 0.03503 2.01525 D136 1.00687 -0.00022 -0.00282 0.00000 -0.00284 1.00403 D137 -2.24128 0.00118 0.04238 0.00000 0.04241 -2.19887 D138 3.11135 -0.00097 -0.00300 0.00000 -0.00302 3.10833 D139 -0.13680 0.00043 0.04220 0.00000 0.04223 -0.09457 D140 0.72838 -0.00011 0.00591 0.00000 0.00590 0.73428 D141 -1.48163 0.00046 0.00779 0.00000 0.00779 -1.47384 D142 2.75341 0.00071 0.00547 0.00000 0.00547 2.75888 D143 -2.30805 -0.00154 -0.03858 0.00000 -0.03855 -2.34660 D144 1.76512 -0.00097 -0.03671 0.00000 -0.03666 1.72846 D145 -0.28302 -0.00071 -0.03903 0.00000 -0.03898 -0.32200 D146 0.58254 -0.00009 0.00979 0.00000 0.00979 0.59233 D147 -1.52776 0.00030 0.01222 0.00000 0.01224 -1.51552 D148 2.69030 -0.00042 0.01081 0.00000 0.01082 2.70113 D149 -1.05243 0.00007 -0.00189 0.00000 -0.00189 -1.05433 D150 1.09069 -0.00043 0.00157 0.00000 0.00157 1.09226 D151 -3.12270 -0.00017 -0.00016 0.00000 -0.00016 -3.12286 Item Value Threshold Converged? Maximum Force 0.005797 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.063021 0.001800 NO RMS Displacement 0.011472 0.001200 NO Predicted change in Energy=-7.755120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009828 0.103597 -0.050313 2 6 0 0.047781 0.024913 1.463418 3 6 0 1.207865 0.000866 2.230551 4 6 0 1.149717 0.080070 3.626050 5 6 0 -0.058977 0.226889 4.312555 6 6 0 -1.217745 0.255991 3.531599 7 6 0 -1.145756 0.091595 2.164513 8 6 0 -2.558766 0.087626 1.616495 9 6 0 -2.513038 0.678354 0.196219 10 6 0 -1.447645 -0.172937 -0.563308 11 1 0 -1.500029 0.150961 -1.624657 12 7 0 -1.696591 -1.606752 -0.445789 13 6 0 -2.896382 -2.073861 0.225167 14 6 0 -3.168603 -1.338651 1.554329 15 1 0 -2.797267 -1.914776 2.408051 16 1 0 -4.256110 -1.259179 1.670173 17 1 0 -2.757830 -3.144715 0.427499 18 1 0 -3.792306 -1.989851 -0.417342 19 6 0 -1.368537 -2.366773 -1.627405 20 1 0 -1.294171 -3.434480 -1.384081 21 1 0 -2.117704 -2.265477 -2.443252 22 1 0 -0.396681 -2.057800 -2.030715 23 6 0 -2.219172 2.186558 0.234495 24 6 0 -3.272942 2.889925 1.128529 25 6 0 -3.044871 2.434106 2.557783 26 6 0 -3.207812 0.914048 2.765218 27 1 0 -4.269210 0.687601 2.918699 28 8 0 -2.495052 0.498869 3.963948 29 8 0 -2.700199 3.179645 3.448141 30 1 0 -4.270707 2.604834 0.771872 31 1 0 -3.171777 3.977628 1.078484 32 1 0 -1.218196 2.389944 0.633630 33 1 0 -2.251277 2.599093 -0.782030 34 8 0 -3.809035 0.504888 -0.404982 35 1 0 -3.697278 0.493039 -1.363991 36 8 0 -0.205173 0.372417 5.662284 37 6 0 0.968648 0.376524 6.455833 38 1 0 1.527660 -0.563932 6.356799 39 1 0 1.621571 1.223122 6.202499 40 1 0 0.633590 0.482729 7.491028 41 1 0 2.084169 0.068140 4.178303 42 1 0 2.180553 -0.051124 1.745097 43 1 0 0.325732 1.099717 -0.385479 44 1 0 0.681869 -0.612790 -0.508566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516869 0.000000 3 C 2.587599 1.390995 0.000000 4 C 3.854963 2.427815 1.398954 0.000000 5 C 4.364886 2.858282 2.447594 1.397779 0.000000 6 C 3.783170 2.435636 2.764308 2.375867 1.397670 7 C 2.489162 1.385824 2.356295 2.721290 2.411115 8 C 3.045585 2.611791 3.817342 4.217963 3.679276 9 C 2.580152 2.930967 4.294487 5.053460 4.813570 10 C 1.551436 2.526472 3.858444 4.935689 5.085499 11 H 2.168295 3.456560 4.713581 5.881845 6.110064 12 N 2.434515 3.057815 4.264164 5.246591 5.355918 13 C 3.626211 3.821807 5.017061 5.707569 5.481884 14 C 3.825286 3.494667 4.626560 4.995267 4.441677 15 H 4.229326 3.570577 4.443228 4.587114 3.963848 16 H 4.779974 4.496123 5.635314 5.902712 5.177500 17 H 4.281513 4.357880 5.373305 5.991568 5.809060 18 H 4.338707 4.726817 5.998000 6.712465 6.420561 19 C 3.230486 4.156838 5.208395 6.318816 6.612499 20 H 3.993303 4.677230 5.579189 6.589845 6.883530 21 H 3.972633 5.019689 6.167670 7.281075 7.489404 22 H 2.956905 4.091968 4.997105 6.241861 6.750624 23 C 3.049761 3.364823 4.528363 5.223921 5.013713 24 C 4.449854 4.398595 5.444148 5.804551 5.249700 25 C 4.630867 4.070177 4.910551 4.927195 4.106896 26 C 4.337182 3.617199 4.540703 4.519360 3.575137 27 H 5.224790 4.603630 5.562689 5.498565 4.458828 28 O 4.737813 3.597678 4.118771 3.684279 2.475876 29 O 5.379530 4.630642 5.182676 4.945793 4.054877 30 H 5.008720 5.077752 6.238842 6.625841 5.994141 31 H 5.126424 5.112503 6.026870 6.352666 5.849511 32 H 2.674942 2.807956 3.760801 4.460618 4.422340 33 H 3.433221 4.117536 5.271821 6.110926 6.032274 34 O 3.836769 4.312345 5.689408 6.404601 6.032858 35 H 3.933790 4.715808 6.101098 6.968817 6.747684 36 O 5.722254 4.220809 3.729815 2.463218 1.365401 37 C 6.584971 5.088795 4.248689 2.851025 2.381606 38 H 6.622730 5.146063 4.176984 2.831002 2.705873 39 H 6.558389 5.135311 4.176295 2.857850 2.718200 40 H 7.578229 6.073291 5.313625 3.920023 3.263096 41 H 4.718821 3.394017 2.136861 1.085508 2.153208 42 H 2.836407 2.152636 1.088342 2.148911 3.418278 43 H 1.103264 2.156590 2.971405 4.220308 4.793887 44 H 1.096198 2.167360 2.855872 4.218292 4.949456 6 7 8 9 10 6 C 0.000000 7 C 1.378816 0.000000 8 C 2.343994 1.515565 0.000000 9 C 3.602906 2.467372 1.538906 0.000000 10 C 4.123724 2.757195 2.460493 1.560975 0.000000 11 H 5.165045 3.806158 3.410279 2.149400 1.110907 12 N 4.417999 3.162511 2.804867 2.510073 1.460003 13 C 4.379329 3.393369 2.592644 2.778934 2.516752 14 C 3.202862 2.551439 1.552428 2.518439 2.967317 15 H 2.910237 2.610043 2.166346 3.420132 3.699251 16 H 3.871990 3.426845 2.167428 2.994140 3.749112 17 H 4.855110 4.011197 3.449836 3.837873 3.395548 18 H 5.221715 4.242949 3.158168 3.021969 2.969834 19 C 5.789382 4.524582 4.238349 3.729381 2.439564 20 H 6.147302 5.004772 4.796654 4.571475 3.366732 21 H 6.547256 5.266115 4.713086 3.973567 2.891693 22 H 6.080058 4.772939 4.751800 4.113969 2.609696 23 C 3.949790 3.044021 2.535894 1.537043 2.607482 24 C 4.115360 3.664537 2.932752 2.517479 3.946536 25 C 3.005145 3.041161 2.574546 2.990401 4.369098 26 C 2.231759 2.299859 1.556855 2.671706 3.919032 27 H 3.142193 3.268025 2.231888 3.239772 4.563566 28 O 1.370193 2.285704 2.384055 3.772044 4.695150 29 O 3.279084 3.687824 3.596597 4.106882 5.375911 30 H 4.738537 4.245132 3.159188 2.670600 4.179522 31 H 4.866888 4.515028 3.974588 3.478152 4.784904 32 H 3.598886 2.762474 2.839686 2.190316 2.837899 33 H 5.016544 4.023909 3.486393 2.171343 2.894446 34 O 4.719471 3.723731 2.413224 1.439146 2.461844 35 H 5.492820 4.372844 3.216188 1.967491 2.479005 36 O 2.361923 3.632900 4.689234 5.941187 6.371746 37 C 3.653216 4.792423 5.995440 7.169101 7.443704 38 H 4.023839 5.015190 6.292368 7.471497 7.542759 39 H 4.016313 5.024320 6.308407 7.312125 7.559446 40 H 4.376749 5.629461 6.697566 7.946935 8.344686 41 H 3.369889 3.806352 5.302838 6.112583 5.917323 42 H 3.851536 3.355683 4.743093 4.996094 4.302022 43 H 4.293913 3.111919 3.654114 2.928230 2.190008 44 H 4.548213 3.313867 3.938042 3.517272 2.175154 11 12 13 14 15 11 H 0.000000 12 N 2.125540 0.000000 13 C 3.212707 1.451851 0.000000 14 C 3.887034 2.497833 1.543149 0.000000 15 H 4.713049 3.074210 2.190916 1.094829 0.000000 16 H 4.521105 3.339048 2.144903 1.096544 1.761390 17 H 4.081040 2.062569 1.098574 2.168028 2.331714 18 H 3.360836 2.130633 1.105692 2.168076 2.996428 19 C 2.521167 1.442729 2.419117 3.797459 4.304703 20 H 3.599395 2.093543 2.647271 4.066970 4.353052 21 H 2.625032 2.145020 2.786309 4.236041 4.911205 22 H 2.502176 2.098857 3.367160 4.588383 5.048357 23 C 2.849082 3.889097 4.313915 3.882071 4.677550 24 C 4.269095 5.018312 5.059350 4.251241 4.994856 25 C 5.009201 5.212278 5.077885 3.905884 4.358497 26 C 4.771774 4.353021 3.934012 2.557820 2.880687 27 H 5.347751 4.816867 4.094563 2.679280 3.033108 28 O 5.687145 4.951461 4.556148 3.104258 2.887530 29 O 6.028815 6.251361 6.166471 4.921476 5.200416 30 H 4.409252 5.083919 4.906918 4.168687 5.027423 31 H 4.974444 5.973682 6.117557 5.337534 6.052142 32 H 3.192543 4.167444 4.786304 4.307458 4.916569 33 H 2.695875 4.255568 4.823598 4.669677 5.554253 34 O 2.635219 2.987157 2.807128 2.765446 3.845985 35 H 2.238944 3.042197 3.123433 3.485854 4.564635 36 O 7.404404 6.591661 6.541340 5.346492 4.747656 37 C 8.452193 7.659587 7.730721 6.639534 5.984706 38 H 8.566307 7.599900 7.710314 6.761568 6.010190 39 H 8.494604 7.950983 8.185994 7.149401 6.615918 40 H 9.367930 8.531632 8.472874 7.281381 6.584487 41 H 6.821120 6.203357 6.709795 6.037874 5.558252 42 H 4.994273 4.717224 5.672470 5.505232 5.356435 43 H 2.401895 3.379112 4.563606 4.681759 5.161792 44 H 2.567031 2.578560 3.934078 4.428153 4.722944 16 17 18 19 20 16 H 0.000000 17 H 2.710042 0.000000 18 H 2.259804 1.765675 0.000000 19 C 4.520936 2.599607 2.735138 0.000000 20 H 4.778439 2.346930 3.043389 1.097605 0.000000 21 H 4.744015 3.069859 2.642834 1.112258 1.779500 22 H 5.406437 3.577600 3.760034 1.096644 1.766033 23 C 4.252457 5.361891 4.510214 4.992301 5.922118 24 C 4.298263 6.097020 5.145062 6.233361 7.087089 25 C 3.986892 5.978608 5.383440 6.585919 7.283100 26 C 2.649711 4.705419 4.347752 5.782893 6.307804 27 H 2.312778 4.814249 4.304109 6.197594 6.660054 28 O 3.384297 5.084410 5.203105 6.383116 6.746463 29 O 5.028438 7.008932 6.546628 7.635262 8.311072 30 H 3.967084 5.955225 4.770139 6.236666 7.069740 31 H 5.380523 7.164001 6.183313 7.129160 8.032993 32 H 4.859984 5.748514 5.187792 5.268893 6.164483 33 H 4.991885 5.891594 4.854500 5.114070 6.138609 34 O 2.760087 3.888144 2.494826 3.961916 4.775122 35 H 3.548058 4.162362 2.658931 3.697424 4.604425 36 O 5.916853 6.803621 7.443769 7.873763 8.082676 37 C 7.271600 7.913695 8.689473 8.850246 9.006017 38 H 7.476619 7.757736 8.730652 8.682495 8.724907 39 H 7.826298 8.462138 9.135402 9.117867 9.367551 40 H 7.799088 8.634439 9.393856 9.760840 9.890822 41 H 6.946340 6.916352 7.738750 7.180267 7.390646 42 H 6.549476 5.974445 6.641525 5.415906 5.771703 43 H 5.548276 5.308906 5.148269 4.053329 4.917340 44 H 5.435840 4.372458 4.682185 2.921031 3.554321 21 22 23 24 25 21 H 0.000000 22 H 1.781919 0.000000 23 C 5.196271 5.144631 0.000000 24 C 6.377331 6.537100 1.550629 0.000000 25 C 6.925032 6.945822 2.478049 1.517417 0.000000 26 C 6.198860 6.303595 3.000208 2.566530 1.542775 27 H 6.488464 6.857872 3.695197 3.007905 2.163226 28 O 6.988291 6.846583 4.102831 3.789705 2.454535 29 O 8.043454 7.921798 3.397812 2.406776 1.211348 30 H 6.220320 6.678528 2.161603 1.097277 2.172855 31 H 7.245002 7.334485 2.197204 1.093544 2.141703 32 H 5.652368 5.249386 1.096644 2.171839 2.653500 33 H 5.142133 5.165790 1.097515 2.186005 3.436767 34 O 3.832762 4.566676 2.400960 2.885733 3.617155 35 H 3.356973 4.224363 2.758253 3.483931 4.424216 36 O 8.735902 8.069998 6.066976 6.025279 4.685337 37 C 9.782610 8.933731 7.221043 7.258680 5.961273 38 H 9.675993 8.734136 7.686778 7.893650 6.657988 39 H 10.044975 9.089753 7.162164 7.244285 6.043685 40 H 10.668279 9.908549 7.981138 7.844551 6.455685 41 H 8.182084 7.016135 6.209675 6.779545 5.876304 42 H 6.396924 4.992559 5.162046 6.226599 5.843106 43 H 4.639971 3.632987 2.835864 4.295057 4.669513 44 H 3.783119 2.359717 4.099332 5.530788 5.707422 26 27 28 29 30 26 C 0.000000 27 H 1.096084 0.000000 28 O 1.455114 2.067801 0.000000 29 O 2.420120 2.992054 2.737645 0.000000 30 H 2.821689 2.878307 4.216324 3.155838 0.000000 31 H 3.497412 3.926198 4.570079 2.544492 1.784999 32 H 3.268105 4.174710 4.037022 3.277412 3.063187 33 H 4.041943 4.628310 5.195640 4.293357 2.548086 34 O 3.252545 3.360358 4.562252 4.819792 2.451102 35 H 4.179377 4.325090 5.461897 5.600770 3.057845 36 O 4.207399 4.913552 2.853749 4.359830 6.740058 37 C 5.599321 6.327973 4.268686 5.510366 8.045099 38 H 6.124425 6.854967 4.799739 6.352122 8.651795 39 H 5.935771 6.765459 4.741544 5.485633 8.131407 40 H 6.105383 6.707132 4.714760 5.893424 8.585017 41 H 5.542332 6.506594 4.604427 5.753675 7.643497 42 H 5.568364 6.597158 5.204524 6.095897 7.044149 43 H 4.737858 5.674586 5.218750 5.308389 4.973137 44 H 5.308343 6.160385 5.597498 6.440222 6.043230 31 32 33 34 35 31 H 0.000000 32 H 2.556387 0.000000 33 H 2.491825 1.764963 0.000000 34 O 3.829712 3.368174 2.637132 0.000000 35 H 4.287680 3.706020 2.620126 0.965571 0.000000 36 O 6.542898 5.512168 7.118554 7.058123 7.847158 37 C 7.682900 6.537140 8.227660 8.361430 9.106816 38 H 8.400660 7.001413 8.674559 8.680114 9.382312 39 H 7.537840 6.359093 8.104067 8.582899 9.277659 40 H 8.235039 7.354624 9.013598 9.060044 9.857378 41 H 7.246927 5.372253 7.057388 7.478443 8.020143 42 H 6.732210 4.329627 5.749012 6.388048 6.671689 43 H 4.760055 2.255434 3.007716 4.177379 4.184513 44 H 6.200101 3.732461 4.358247 4.629054 4.596905 36 37 38 39 40 36 O 0.000000 37 C 1.416895 0.000000 38 H 2.088495 1.098526 0.000000 39 H 2.086270 1.098733 1.796159 0.000000 40 H 2.014944 1.093239 1.783630 1.784543 0.000000 41 H 2.745154 2.554727 2.335608 2.375995 3.640084 42 H 4.606021 4.882891 4.685834 4.669539 5.974430 43 H 6.114431 6.909407 7.047743 6.715347 7.906631 44 H 6.311645 7.040159 6.917441 7.020827 8.074404 41 42 43 44 41 H 0.000000 42 H 2.438033 0.000000 43 H 4.998436 3.050271 0.000000 44 H 4.939317 2.764149 1.753472 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.179585 -1.462938 -1.615356 2 6 0 0.190276 -1.363346 -0.971576 3 6 0 1.317863 -2.085283 -1.348697 4 6 0 2.569913 -1.808735 -0.789264 5 6 0 2.759444 -0.778454 0.136147 6 6 0 1.620948 -0.055627 0.503339 7 6 0 0.382088 -0.398531 0.004564 8 6 0 -0.650020 0.507069 0.646108 9 6 0 -1.790077 0.711151 -0.367229 10 6 0 -2.246135 -0.728976 -0.760532 11 1 0 -3.155394 -0.599870 -1.385587 12 7 0 -2.532486 -1.558392 0.406379 13 6 0 -2.481006 -0.971779 1.733446 14 6 0 -1.234000 -0.090111 1.954686 15 1 0 -0.442921 -0.645940 2.468397 16 1 0 -1.526680 0.734786 2.615209 17 1 0 -2.468217 -1.801296 2.453586 18 1 0 -3.383367 -0.374273 1.959911 19 6 0 -3.630429 -2.477310 0.228676 20 1 0 -3.604452 -3.254828 1.002967 21 1 0 -4.629615 -1.991603 0.281910 22 1 0 -3.560193 -2.983617 -0.741555 23 6 0 -1.330789 1.582313 -1.547329 24 6 0 -0.779786 2.926811 -1.005874 25 6 0 0.500489 2.629861 -0.247410 26 6 0 0.309985 1.691273 0.962101 27 1 0 -0.002339 2.285929 1.828264 28 8 0 1.575260 1.057544 1.300955 29 8 0 1.588763 3.034765 -0.592485 30 1 0 -1.539855 3.369949 -0.350176 31 1 0 -0.560661 3.621821 -1.821216 32 1 0 -0.548173 1.084474 -2.132390 33 1 0 -2.173542 1.766025 -2.225972 34 8 0 -2.860798 1.408571 0.294816 35 1 0 -3.685083 1.198978 -0.162296 36 8 0 3.950524 -0.399753 0.685906 37 6 0 5.112987 -1.107829 0.292332 38 1 0 5.041130 -2.175087 0.542445 39 1 0 5.308687 -0.992415 -0.782654 40 1 0 5.940600 -0.666739 0.854177 41 1 0 3.420542 -2.393455 -1.125210 42 1 0 1.239463 -2.858816 -2.110267 43 1 0 -1.147299 -1.032105 -2.630507 44 1 0 -1.478230 -2.509546 -1.746020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4325447 0.2492517 0.1991850 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2156.8938981330 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.86D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000747 -0.000366 -0.001070 Ang= -0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001145 0.000579 0.001732 Ang= 0.25 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1054.15024106 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0091 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 0.000873210 0.002404212 0.000641091 2 6 -0.001737779 -0.001339059 -0.005981614 3 6 0.005360728 0.000821857 -0.001328439 4 6 0.007428570 -0.000865278 0.001526369 5 6 -0.004079560 0.001292287 0.006079241 6 6 0.003056061 -0.000114905 0.002892630 7 6 -0.002152452 -0.001959667 -0.003452695 8 6 -0.001526963 0.001413365 -0.001113252 9 6 -0.001883148 -0.001328971 0.000775804 10 6 0.002324148 0.007634710 -0.003284443 11 1 -0.000344635 -0.001255468 0.001034514 12 7 0.003021863 -0.004023014 0.003888275 13 6 -0.005296146 -0.000800778 0.000606334 14 6 -0.001456357 -0.002033144 0.000633689 15 1 0.000726702 0.000144190 -0.000742051 16 1 0.001099880 0.000012447 0.000325303 17 1 0.000176659 0.000591648 -0.000478214 18 1 0.000990782 -0.000123541 -0.000131770 19 6 0.000029959 -0.002047151 -0.004402910 20 1 -0.000462447 0.000799393 0.000583802 21 1 0.000785387 0.000363535 0.000840960 22 1 -0.000540784 0.000469765 0.000662254 23 6 0.000964184 0.002563969 0.000027955 24 6 0.002822025 0.000653972 -0.003271570 25 6 -0.000844688 0.000807950 -0.001393694 26 6 -0.000343753 -0.001195720 0.002500361 27 1 0.000970847 -0.000483815 0.000154336 28 8 -0.005324499 0.002669751 -0.000921054 29 8 -0.000852225 -0.000188486 0.001109606 30 1 0.000358342 0.000008887 0.001050360 31 1 -0.000139957 -0.000193550 0.001196935 32 1 -0.001286318 -0.000265236 -0.000903107 33 1 -0.000637486 -0.000392306 -0.000212712 34 8 -0.000852082 -0.002372487 0.005917459 35 1 0.001250462 0.001493042 -0.004690326 36 8 0.000000790 -0.000963829 -0.001323507 37 6 -0.000511553 0.000613360 0.001497832 38 1 0.000549660 0.000442336 -0.000397911 39 1 0.000568735 -0.000836438 -0.000243046 40 1 -0.000310458 0.000055658 -0.001120064 41 1 -0.000868705 -0.000010310 0.000426340 42 1 -0.000185785 -0.000134078 0.000726126 43 1 -0.000561219 -0.001543775 0.000772589 44 1 -0.001159992 -0.000785324 -0.000477782 ------------------------------------------------------------------- Cartesian Forces: Max 0.007634710 RMS 0.002118423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007260563 RMS 0.001068137 Search for a local minimum. Step number 12 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 11 10 12 ITU= 0 -1 0 0 -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00328 0.00587 0.00736 0.00858 Eigenvalues --- 0.00931 0.01191 0.01243 0.01488 0.01502 Eigenvalues --- 0.01827 0.02019 0.02104 0.02330 0.02449 Eigenvalues --- 0.02620 0.02736 0.02777 0.02805 0.02833 Eigenvalues --- 0.02981 0.03147 0.03522 0.03963 0.04214 Eigenvalues --- 0.04300 0.04625 0.04761 0.04864 0.05026 Eigenvalues --- 0.05154 0.05304 0.05550 0.05748 0.06160 Eigenvalues --- 0.06224 0.06646 0.06947 0.07046 0.07422 Eigenvalues --- 0.07541 0.07777 0.07792 0.08180 0.08429 Eigenvalues --- 0.08503 0.08915 0.09307 0.09399 0.09680 Eigenvalues --- 0.10018 0.10283 0.10665 0.10682 0.11323 Eigenvalues --- 0.11908 0.13130 0.13890 0.15892 0.15993 Eigenvalues --- 0.15994 0.15998 0.16000 0.16011 0.16035 Eigenvalues --- 0.16206 0.16369 0.17177 0.17903 0.18423 Eigenvalues --- 0.19682 0.21024 0.21338 0.22616 0.23663 Eigenvalues --- 0.24345 0.24589 0.24989 0.25077 0.25195 Eigenvalues --- 0.25589 0.26830 0.27055 0.27279 0.27951 Eigenvalues --- 0.28315 0.28666 0.29069 0.30088 0.30367 Eigenvalues --- 0.31773 0.31902 0.31938 0.31960 0.31966 Eigenvalues --- 0.31975 0.31980 0.32010 0.32022 0.32042 Eigenvalues --- 0.32075 0.32092 0.32114 0.32115 0.32202 Eigenvalues --- 0.32246 0.32684 0.33215 0.33385 0.33735 Eigenvalues --- 0.35820 0.36599 0.37323 0.38829 0.42899 Eigenvalues --- 0.43433 0.45773 0.46471 0.49605 0.50971 Eigenvalues --- 0.54884 0.55637 0.55873 0.59666 0.99405 Eigenvalues --- 8.69740 RFO step: Lambda=-6.59939535D-04 EMin= 4.64565051D-04 Quartic linear search produced a step of -0.00421. Iteration 1 RMS(Cart)= 0.04147099 RMS(Int)= 0.00890733 Iteration 2 RMS(Cart)= 0.00885868 RMS(Int)= 0.00041505 Iteration 3 RMS(Cart)= 0.00038998 RMS(Int)= 0.00015183 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00015183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86647 -0.00033 0.00000 0.00301 0.00307 2.86954 R2 2.93179 0.00003 0.00000 0.00178 0.00180 2.93359 R3 2.08487 -0.00180 0.00000 -0.00221 -0.00221 2.08266 R4 2.07151 -0.00002 0.00000 -0.00131 -0.00131 2.07020 R5 2.62860 0.00726 -0.00001 0.00716 0.00715 2.63575 R6 2.61883 0.00339 -0.00001 -0.00178 -0.00179 2.61703 R7 2.64364 0.00485 -0.00001 0.00204 0.00206 2.64570 R8 2.05667 -0.00048 0.00000 -0.00136 -0.00136 2.05530 R9 2.64142 0.00660 -0.00001 0.00366 0.00368 2.64510 R10 2.05131 -0.00053 0.00000 -0.00140 -0.00140 2.04992 R11 2.64121 0.00260 -0.00001 -0.00180 -0.00181 2.63941 R12 2.58023 -0.00168 0.00001 0.00257 0.00258 2.58281 R13 2.60558 0.00468 -0.00001 0.00233 0.00232 2.60790 R14 2.58929 0.00450 0.00000 0.01221 0.01228 2.60157 R15 2.86400 0.00160 0.00000 0.00658 0.00650 2.87050 R16 2.90811 0.00000 0.00000 -0.00094 -0.00109 2.90702 R17 2.93366 0.00210 -0.00001 0.00057 0.00043 2.93409 R18 2.94203 0.00097 0.00000 0.00090 0.00085 2.94288 R19 2.94981 0.00081 0.00000 0.00457 0.00459 2.95440 R20 2.90459 0.00180 0.00000 -0.00378 -0.00376 2.90084 R21 2.71959 -0.00076 0.00000 -0.00472 -0.00472 2.71488 R22 2.09931 -0.00134 0.00000 -0.00769 -0.00768 2.09163 R23 2.75901 0.00466 -0.00001 0.01989 0.02002 2.77903 R24 2.74360 0.00274 0.00000 0.00717 0.00727 2.75087 R25 2.72636 0.00207 0.00000 0.00973 0.00973 2.73609 R26 2.91613 -0.00007 0.00000 -0.00382 -0.00384 2.91229 R27 2.07600 -0.00064 0.00000 -0.00200 -0.00200 2.07400 R28 2.08946 -0.00074 0.00000 0.00168 0.00168 2.09113 R29 2.06893 -0.00041 0.00000 -0.00155 -0.00155 2.06738 R30 2.07217 -0.00106 0.00000 0.00027 0.00028 2.07244 R31 2.07417 -0.00068 0.00000 -0.00171 -0.00171 2.07247 R32 2.10186 -0.00111 0.00000 -0.00364 -0.00364 2.09822 R33 2.07236 -0.00059 0.00000 -0.00159 -0.00159 2.07077 R34 2.93027 -0.00132 0.00000 -0.00486 -0.00489 2.92538 R35 2.07236 -0.00155 0.00000 -0.00332 -0.00332 2.06904 R36 2.07400 0.00007 0.00000 -0.00049 -0.00049 2.07351 R37 2.86750 0.00036 0.00000 0.00568 0.00568 2.87318 R38 2.07355 -0.00067 0.00000 -0.00069 -0.00069 2.07286 R39 2.06650 -0.00026 0.00000 -0.00013 -0.00013 2.06637 R40 2.91542 0.00128 -0.00001 -0.00075 -0.00079 2.91464 R41 2.28912 0.00046 0.00000 0.00197 0.00198 2.29109 R42 2.07130 -0.00082 0.00000 -0.00053 -0.00053 2.07077 R43 2.74977 -0.00158 -0.00001 -0.01273 -0.01270 2.73706 R44 1.82467 0.00478 -0.00001 0.00061 0.00060 1.82526 R45 2.67754 0.00010 0.00000 -0.00215 -0.00215 2.67539 R46 2.07591 -0.00006 0.00000 -0.00069 -0.00069 2.07522 R47 2.07631 -0.00025 0.00000 -0.00108 -0.00108 2.07523 R48 2.06592 -0.00096 0.00000 -0.00081 -0.00081 2.06512 A1 1.93470 0.00058 0.00000 0.00401 0.00394 1.93864 A2 1.91607 -0.00007 0.00000 0.00111 0.00112 1.91719 A3 1.93832 0.00019 -0.00001 -0.00490 -0.00489 1.93343 A4 1.92022 -0.00022 0.00000 0.00169 0.00169 1.92191 A5 1.90718 -0.00096 0.00001 -0.00607 -0.00604 1.90114 A6 1.84537 0.00046 0.00000 0.00412 0.00412 1.84949 A7 2.19313 0.00128 0.00000 -0.00044 -0.00037 2.19276 A8 2.05969 -0.00113 0.00001 0.00162 0.00158 2.06127 A9 2.02651 -0.00017 0.00000 -0.00117 -0.00120 2.02531 A10 2.11121 -0.00012 0.00000 0.00033 0.00031 2.11153 A11 2.09463 0.00064 0.00000 -0.00044 -0.00044 2.09419 A12 2.07693 -0.00053 0.00000 0.00010 0.00012 2.07705 A13 2.13154 -0.00083 0.00000 -0.00187 -0.00186 2.12968 A14 2.06132 0.00124 -0.00001 0.00243 0.00241 2.06373 A15 2.08941 -0.00041 0.00000 -0.00073 -0.00073 2.08868 A16 2.03161 0.00015 0.00000 0.00113 0.00112 2.03273 A17 2.20097 -0.00030 0.00000 -0.00164 -0.00164 2.19933 A18 2.05032 0.00015 0.00000 0.00064 0.00064 2.05096 A19 2.10393 0.00100 0.00000 0.00090 0.00084 2.10477 A20 2.21461 0.00084 0.00000 0.00373 0.00375 2.21836 A21 1.96347 -0.00184 0.00000 -0.00489 -0.00487 1.95860 A22 2.15592 -0.00008 0.00000 0.00141 0.00146 2.15738 A23 2.23942 0.00047 0.00000 -0.00130 -0.00138 2.23805 A24 1.88615 -0.00040 0.00000 -0.00013 -0.00011 1.88604 A25 1.88075 -0.00028 0.00000 -0.00044 -0.00036 1.88038 A26 1.96398 -0.00025 0.00000 -0.01257 -0.01252 1.95146 A27 1.69158 0.00066 -0.00001 0.00248 0.00244 1.69402 A28 1.90433 0.00051 0.00000 0.00721 0.00702 1.91135 A29 2.08242 -0.00035 0.00001 0.00243 0.00234 2.08476 A30 1.93208 -0.00033 0.00000 -0.00152 -0.00135 1.93073 A31 1.83382 0.00011 0.00000 0.00086 0.00081 1.83463 A32 1.93838 0.00067 -0.00001 0.00269 0.00255 1.94092 A33 1.88864 -0.00056 -0.00001 0.01900 0.01899 1.90763 A34 2.00067 -0.00089 0.00001 -0.00407 -0.00392 1.99675 A35 1.92371 0.00041 0.00000 0.00432 0.00411 1.92781 A36 1.87638 0.00026 0.00002 -0.02038 -0.02032 1.85606 A37 1.95459 0.00104 -0.00001 0.00322 0.00316 1.95774 A38 1.88351 0.00015 -0.00001 0.01031 0.01032 1.89383 A39 1.88226 -0.00049 0.00001 -0.00643 -0.00652 1.87574 A40 1.84801 0.00007 -0.00001 -0.00084 -0.00089 1.84712 A41 1.96063 -0.00073 0.00001 0.00044 0.00052 1.96115 A42 1.93392 0.00000 0.00000 -0.00619 -0.00611 1.92781 A43 2.08756 -0.00009 -0.00002 -0.01654 -0.01707 2.07049 A44 1.99616 -0.00051 0.00000 -0.01345 -0.01412 1.98204 A45 1.97895 0.00020 -0.00001 -0.00926 -0.01004 1.96891 A46 1.97202 -0.00068 0.00000 -0.00649 -0.00675 1.96527 A47 1.86974 -0.00038 0.00001 0.00133 0.00134 1.87108 A48 1.95694 0.00006 -0.00001 0.00641 0.00654 1.96348 A49 1.90501 0.00057 0.00000 -0.00138 -0.00125 1.90376 A50 1.89798 0.00060 0.00000 0.01059 0.01060 1.90857 A51 1.85801 -0.00014 0.00001 -0.01128 -0.01129 1.84672 A52 1.98549 0.00037 0.00000 0.00016 -0.00051 1.98498 A53 1.89547 0.00006 0.00000 -0.00061 -0.00041 1.89506 A54 1.89523 -0.00044 0.00001 0.01218 0.01227 1.90750 A55 1.94025 -0.00029 0.00000 -0.01300 -0.01283 1.92742 A56 1.87599 0.00007 0.00000 0.00577 0.00589 1.88188 A57 1.86726 0.00022 -0.00001 -0.00408 -0.00417 1.86309 A58 1.92441 -0.00086 0.00000 -0.00454 -0.00455 1.91986 A59 1.98190 -0.00006 0.00000 -0.00150 -0.00150 1.98040 A60 1.93296 -0.00088 0.00000 -0.00477 -0.00477 1.92818 A61 1.87217 0.00063 0.00000 0.00552 0.00552 1.87769 A62 1.87083 0.00093 0.00000 0.00250 0.00248 1.87331 A63 1.87705 0.00037 0.00000 0.00348 0.00348 1.88053 A64 1.90659 -0.00030 -0.00001 0.00927 0.00877 1.91536 A65 1.94503 -0.00028 0.00001 0.00006 0.00013 1.94516 A66 1.91789 0.00019 0.00000 -0.00307 -0.00285 1.91505 A67 1.90320 0.00029 0.00000 -0.00131 -0.00126 1.90194 A68 1.92158 0.00004 0.00000 -0.00172 -0.00149 1.92009 A69 1.86930 0.00006 -0.00001 -0.00355 -0.00365 1.86565 A70 1.88038 0.00085 -0.00001 0.02652 0.02572 1.90611 A71 1.88882 -0.00003 0.00001 0.01268 0.01294 1.90176 A72 1.94113 0.00074 -0.00001 -0.00072 -0.00041 1.94072 A73 1.94419 -0.00126 0.00002 -0.01685 -0.01702 1.92717 A74 1.90497 -0.00048 0.00000 -0.01106 -0.01091 1.89406 A75 1.90464 0.00019 -0.00001 -0.01017 -0.01046 1.89418 A76 1.98968 0.00046 -0.00001 0.01932 0.01816 2.00783 A77 2.15340 0.00071 0.00000 -0.00891 -0.00888 2.14452 A78 2.13841 -0.00117 0.00001 -0.00769 -0.00765 2.13077 A79 1.96035 -0.00029 -0.00001 0.00852 0.00800 1.96835 A80 1.97943 -0.00050 0.00000 -0.00169 -0.00158 1.97785 A81 1.82573 0.00093 0.00000 0.00261 0.00266 1.82838 A82 1.90144 0.00048 0.00000 -0.01120 -0.01107 1.89037 A83 1.91788 -0.00019 0.00001 0.00441 0.00463 1.92251 A84 1.87552 -0.00045 0.00000 -0.00213 -0.00217 1.87335 A85 1.82065 0.00090 -0.00001 0.00489 0.00480 1.82545 A86 1.88826 -0.00161 0.00001 0.00315 0.00316 1.89142 A87 2.05470 -0.00002 0.00000 -0.00164 -0.00164 2.05306 A88 1.94830 0.00025 0.00000 0.00188 0.00188 1.95019 A89 1.94486 0.00058 0.00000 0.00237 0.00237 1.94724 A90 1.85116 -0.00080 0.00000 0.00020 0.00020 1.85136 A91 1.91396 -0.00104 0.00001 -0.00231 -0.00230 1.91165 A92 1.90127 0.00058 -0.00001 -0.00147 -0.00148 1.89979 A93 1.90244 0.00047 -0.00001 -0.00073 -0.00073 1.90171 D1 2.94519 0.00038 0.00000 0.01798 0.01799 2.96318 D2 -0.29467 0.00014 0.00002 0.01805 0.01808 -0.27659 D3 -1.21294 0.00044 0.00000 0.02350 0.02349 -1.18945 D4 1.83039 0.00019 0.00002 0.02356 0.02358 1.85397 D5 0.82154 0.00107 0.00000 0.02631 0.02631 0.84785 D6 -2.41832 0.00083 0.00001 0.02637 0.02640 -2.39192 D7 0.86111 -0.00018 -0.00001 -0.01857 -0.01860 0.84251 D8 2.88834 0.00058 -0.00002 -0.01152 -0.01154 2.87680 D9 -1.30476 0.00039 -0.00002 -0.01673 -0.01674 -1.32150 D10 -1.26151 -0.00033 -0.00001 -0.02377 -0.02379 -1.28530 D11 0.76572 0.00043 -0.00003 -0.01671 -0.01673 0.74899 D12 2.85580 0.00024 -0.00002 -0.02192 -0.02193 2.83387 D13 3.00293 -0.00022 -0.00001 -0.02620 -0.02624 2.97669 D14 -1.25302 0.00054 -0.00003 -0.01915 -0.01918 -1.27220 D15 0.83705 0.00036 -0.00003 -0.02436 -0.02438 0.81268 D16 3.01364 -0.00035 0.00001 0.00408 0.00409 3.01773 D17 -0.09667 -0.00039 0.00002 0.00439 0.00441 -0.09226 D18 -0.03135 -0.00006 0.00000 0.00387 0.00386 -0.02749 D19 3.14152 -0.00010 0.00001 0.00418 0.00418 -3.13748 D20 -2.94554 0.00051 -0.00003 -0.00758 -0.00757 -2.95311 D21 0.12596 0.00033 -0.00002 -0.00813 -0.00813 0.11784 D22 0.10717 0.00038 -0.00001 -0.00750 -0.00746 0.09971 D23 -3.10452 0.00020 0.00000 -0.00805 -0.00802 -3.11253 D24 -0.03449 -0.00026 0.00001 -0.00395 -0.00396 -0.03845 D25 -3.13013 -0.00007 0.00001 0.00029 0.00031 -3.12981 D26 3.07613 -0.00019 0.00000 -0.00427 -0.00429 3.07184 D27 -0.01950 -0.00001 0.00000 -0.00003 -0.00002 -0.01952 D28 0.02817 0.00026 0.00000 0.00694 0.00696 0.03513 D29 -3.08684 0.00011 0.00000 0.00061 0.00066 -3.08619 D30 3.12308 0.00011 0.00000 0.00271 0.00271 3.12579 D31 0.00807 -0.00004 0.00000 -0.00362 -0.00360 0.00448 D32 0.04418 0.00009 -0.00002 -0.01028 -0.01030 0.03388 D33 -3.04122 0.00017 -0.00001 -0.00387 -0.00377 -3.04500 D34 -3.12162 0.00022 -0.00002 -0.00456 -0.00459 -3.12621 D35 0.07616 0.00030 -0.00001 0.00185 0.00194 0.07810 D36 -0.00048 0.00018 0.00000 0.01618 0.01617 0.01569 D37 -3.11524 0.00002 0.00000 0.00979 0.00980 -3.10544 D38 -0.11679 -0.00047 0.00002 0.01099 0.01098 -0.10581 D39 3.08264 -0.00035 0.00002 0.01150 0.01150 3.09414 D40 2.97617 -0.00047 0.00002 0.00567 0.00559 2.98176 D41 -0.10759 -0.00035 0.00001 0.00618 0.00611 -0.10148 D42 2.77663 0.00053 -0.00003 -0.00777 -0.00780 2.76883 D43 -0.31259 0.00053 -0.00002 -0.00192 -0.00186 -0.31446 D44 -0.47922 -0.00024 0.00000 -0.00458 -0.00463 -0.48384 D45 1.62097 0.00005 0.00000 -0.00361 -0.00380 1.61717 D46 -2.64047 -0.00006 0.00000 -0.00827 -0.00824 -2.64870 D47 2.60092 -0.00040 0.00001 -0.00500 -0.00505 2.59587 D48 -1.58208 -0.00011 0.00001 -0.00403 -0.00422 -1.58630 D49 0.43967 -0.00022 0.00001 -0.00869 -0.00866 0.43102 D50 0.94551 -0.00071 0.00001 0.00461 0.00467 0.95018 D51 -1.22715 -0.00009 0.00001 0.00744 0.00744 -1.21971 D52 3.00039 -0.00045 0.00001 0.01911 0.01913 3.01952 D53 -1.19185 -0.00054 0.00002 0.01585 0.01593 -1.17591 D54 2.91868 0.00008 0.00001 0.01868 0.01870 2.93738 D55 0.86304 -0.00028 0.00001 0.03035 0.03040 0.89343 D56 2.84725 -0.00026 0.00001 0.00873 0.00875 2.85599 D57 0.67459 0.00036 0.00000 0.01155 0.01151 0.68610 D58 -1.38106 0.00000 0.00000 0.02322 0.02321 -1.35785 D59 -1.56353 -0.00003 -0.00004 -0.04100 -0.04099 -1.60452 D60 0.60705 -0.00010 -0.00004 -0.05828 -0.05830 0.54875 D61 2.63167 -0.00004 -0.00004 -0.05689 -0.05682 2.57485 D62 0.52300 -0.00019 -0.00004 -0.04466 -0.04469 0.47831 D63 2.69359 -0.00026 -0.00004 -0.06194 -0.06200 2.63159 D64 -1.56498 -0.00021 -0.00004 -0.06055 -0.06052 -1.62550 D65 2.84816 -0.00051 -0.00003 -0.03654 -0.03666 2.81150 D66 -1.26444 -0.00058 -0.00003 -0.05383 -0.05398 -1.31841 D67 0.76018 -0.00053 -0.00003 -0.05244 -0.05250 0.70768 D68 1.46367 -0.00001 -0.00001 0.01757 0.01770 1.48137 D69 -2.65409 0.00001 -0.00002 0.00799 0.00794 -2.64615 D70 -0.61574 -0.00021 -0.00002 0.00617 0.00616 -0.60958 D71 -0.54115 0.00002 -0.00001 0.01547 0.01556 -0.52559 D72 1.62427 0.00004 -0.00002 0.00589 0.00580 1.63007 D73 -2.62056 -0.00018 -0.00001 0.00407 0.00401 -2.61654 D74 -2.77248 -0.00008 -0.00002 0.00420 0.00443 -2.76805 D75 -0.60706 -0.00005 -0.00003 -0.00538 -0.00533 -0.61238 D76 1.43130 -0.00027 -0.00002 -0.00720 -0.00711 1.42419 D77 -1.22134 0.00033 -0.00001 0.00710 0.00712 -1.21421 D78 3.01323 -0.00044 0.00001 -0.00648 -0.00645 3.00678 D79 0.90008 -0.00007 0.00000 0.00140 0.00131 0.90139 D80 0.91143 0.00071 -0.00002 0.00863 0.00851 0.91994 D81 -1.13719 -0.00006 0.00000 -0.00496 -0.00506 -1.14225 D82 3.03285 0.00031 0.00000 0.00293 0.00270 3.03555 D83 3.03090 0.00073 0.00001 -0.01768 -0.01765 3.01325 D84 0.98229 -0.00004 0.00002 -0.03126 -0.03123 0.95106 D85 -1.13086 0.00032 0.00002 -0.02338 -0.02347 -1.15433 D86 -0.97202 0.00013 -0.00001 0.00294 0.00311 -0.96891 D87 1.13210 0.00012 -0.00001 0.00748 0.00746 1.13956 D88 -3.08184 0.00015 0.00000 0.00113 0.00119 -3.08065 D89 -3.04694 0.00012 0.00000 0.00265 0.00291 -3.04404 D90 -0.94283 0.00010 0.00000 0.00720 0.00726 -0.93557 D91 1.12642 0.00013 0.00000 0.00084 0.00099 1.12741 D92 1.09106 0.00000 -0.00002 0.01511 0.01516 1.10622 D93 -3.08801 -0.00002 -0.00002 0.01965 0.01951 -3.06850 D94 -1.01876 0.00001 -0.00002 0.01330 0.01325 -1.00552 D95 -2.70505 -0.00064 -0.00012 0.27920 0.27891 -2.42614 D96 -0.70865 -0.00061 -0.00013 0.29302 0.29285 -0.41581 D97 1.48320 -0.00128 -0.00011 0.27693 0.27702 1.76022 D98 2.24864 0.00075 0.00001 0.00815 0.00795 2.25659 D99 -1.60254 0.00027 -0.00003 -0.04958 -0.04955 -1.65209 D100 0.08642 0.00026 0.00001 0.00834 0.00823 0.09465 D101 2.51842 -0.00022 -0.00003 -0.04939 -0.04927 2.46915 D102 -1.97665 0.00064 0.00001 0.01326 0.01309 -1.96356 D103 0.45535 0.00016 -0.00003 -0.04447 -0.04441 0.41094 D104 -0.79334 -0.00031 -0.00004 -0.03909 -0.03893 -0.83227 D105 -2.89190 -0.00036 -0.00004 -0.03435 -0.03422 -2.92612 D106 1.35901 0.00000 -0.00005 -0.02501 -0.02494 1.33407 D107 3.05134 0.00043 0.00000 0.01965 0.01968 3.07102 D108 0.95279 0.00038 0.00001 0.02439 0.02439 0.97717 D109 -1.07949 0.00075 -0.00001 0.03373 0.03367 -1.04583 D110 2.85102 0.00038 0.00003 0.04873 0.04870 2.89971 D111 -1.33073 0.00053 0.00003 0.05153 0.05149 -1.27924 D112 0.78326 0.00032 0.00003 0.05148 0.05144 0.83470 D113 -0.95569 -0.00017 -0.00002 -0.00822 -0.00816 -0.96385 D114 1.14575 -0.00002 -0.00002 -0.00542 -0.00537 1.14038 D115 -3.02344 -0.00023 -0.00002 -0.00547 -0.00542 -3.02886 D116 0.44892 0.00058 0.00006 0.06076 0.06092 0.50984 D117 -1.69735 0.00045 0.00006 0.07154 0.07166 -1.62569 D118 2.54778 0.00031 0.00007 0.08016 0.08023 2.62800 D119 2.52718 0.00006 0.00006 0.05738 0.05752 2.58470 D120 0.38091 -0.00007 0.00006 0.06816 0.06826 0.44917 D121 -1.65715 -0.00021 0.00007 0.07679 0.07682 -1.58032 D122 -1.73571 0.00054 0.00007 0.04903 0.04920 -1.68651 D123 2.40121 0.00041 0.00007 0.05980 0.05994 2.46114 D124 0.36315 0.00027 0.00008 0.06843 0.06850 0.43165 D125 1.17951 -0.00103 0.00002 -0.04250 -0.04264 1.13687 D126 -0.92473 0.00001 0.00000 -0.04468 -0.04484 -0.96957 D127 -3.01666 -0.00065 0.00001 -0.03981 -0.03995 -3.05661 D128 -0.94999 -0.00067 0.00001 -0.04756 -0.04753 -0.99751 D129 -3.05423 0.00037 -0.00001 -0.04973 -0.04972 -3.10395 D130 1.13702 -0.00030 0.00000 -0.04486 -0.04483 1.09219 D131 -2.99610 -0.00095 0.00002 -0.04149 -0.04153 -3.03763 D132 1.18284 0.00009 0.00000 -0.04367 -0.04372 1.13912 D133 -0.90909 -0.00057 0.00001 -0.03880 -0.03883 -0.94792 D134 -1.06504 0.00062 -0.00003 0.07058 0.07077 -0.99427 D135 2.01525 0.00068 0.00009 0.11941 0.11961 2.13486 D136 1.00403 0.00038 -0.00001 0.09275 0.09254 1.09656 D137 -2.19887 0.00045 0.00011 0.14158 0.14138 -2.05749 D138 3.10833 -0.00051 -0.00001 0.06207 0.06233 -3.11253 D139 -0.09457 -0.00044 0.00011 0.11090 0.11117 0.01660 D140 0.73428 -0.00076 0.00002 -0.05900 -0.05913 0.67515 D141 -1.47384 -0.00027 0.00002 -0.05446 -0.05440 -1.52824 D142 2.75888 0.00010 0.00001 -0.04785 -0.04795 2.71093 D143 -2.34660 -0.00090 -0.00010 -0.10730 -0.10748 -2.45409 D144 1.72846 -0.00040 -0.00010 -0.10275 -0.10276 1.62570 D145 -0.32200 -0.00004 -0.00010 -0.09614 -0.09631 -0.41831 D146 0.59233 -0.00019 0.00003 -0.00284 -0.00287 0.58946 D147 -1.51552 -0.00029 0.00003 -0.01670 -0.01636 -1.53188 D148 2.70113 -0.00050 0.00003 -0.00448 -0.00438 2.69674 D149 -1.05433 0.00019 -0.00001 -0.01947 -0.01947 -1.07380 D150 1.09226 -0.00056 0.00000 -0.01937 -0.01936 1.07289 D151 -3.12286 -0.00017 0.00000 -0.01884 -0.01884 3.14149 Item Value Threshold Converged? Maximum Force 0.007261 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.395056 0.001800 NO RMS Displacement 0.045003 0.001200 NO Predicted change in Energy=-4.864575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003494 0.085028 -0.044463 2 6 0 0.056901 0.017499 1.471588 3 6 0 1.218199 0.002946 2.243979 4 6 0 1.156265 0.087286 3.640109 5 6 0 -0.057407 0.234807 4.321633 6 6 0 -1.213478 0.250321 3.538007 7 6 0 -1.137038 0.084933 2.170044 8 6 0 -2.551506 0.081552 1.616292 9 6 0 -2.501466 0.678037 0.199195 10 6 0 -1.436095 -0.174065 -0.564434 11 1 0 -1.491512 0.149809 -1.621380 12 7 0 -1.691732 -1.618157 -0.455332 13 6 0 -2.909168 -2.062890 0.207327 14 6 0 -3.143473 -1.352505 1.554732 15 1 0 -2.720103 -1.939869 2.374867 16 1 0 -4.225739 -1.305379 1.725635 17 1 0 -2.807539 -3.141421 0.383337 18 1 0 -3.805777 -1.944663 -0.430351 19 6 0 -1.417933 -2.348207 -1.675338 20 1 0 -1.386368 -3.424883 -1.469121 21 1 0 -2.175039 -2.180959 -2.470106 22 1 0 -0.440092 -2.064610 -2.080535 23 6 0 -2.199425 2.182522 0.240341 24 6 0 -3.238812 2.900245 1.135319 25 6 0 -3.079352 2.421732 2.569641 26 6 0 -3.209785 0.897714 2.767706 27 1 0 -4.268776 0.659464 2.917910 28 8 0 -2.501433 0.487389 3.962573 29 8 0 -2.852921 3.174081 3.493004 30 1 0 -4.245904 2.671858 0.765424 31 1 0 -3.098068 3.984399 1.113155 32 1 0 -1.196137 2.378896 0.632296 33 1 0 -2.230925 2.594486 -0.776152 34 8 0 -3.790932 0.541326 -0.419313 35 1 0 -3.660646 0.283985 -1.341128 36 8 0 -0.207718 0.386054 5.671662 37 6 0 0.965383 0.415721 6.463701 38 1 0 1.532014 -0.521793 6.386558 39 1 0 1.613736 1.259841 6.193400 40 1 0 0.630280 0.541810 7.496198 41 1 0 2.087506 0.083241 4.196435 42 1 0 2.191611 -0.045106 1.761197 43 1 0 0.359020 1.070053 -0.387885 44 1 0 0.680378 -0.651936 -0.490378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518494 0.000000 3 C 2.592145 1.394781 0.000000 4 C 3.860693 2.432273 1.400045 0.000000 5 C 4.369088 2.860601 2.448995 1.399727 0.000000 6 C 3.787140 2.436833 2.765639 2.377538 1.396714 7 C 2.490955 1.384875 2.357823 2.724029 2.411928 8 C 3.047318 2.613203 3.822414 4.224149 3.682782 9 C 2.585703 2.932667 4.298000 5.056468 4.812937 10 C 1.552390 2.532019 3.868307 4.946394 5.093290 11 H 2.173915 3.461436 4.722828 5.890492 6.114187 12 N 2.437918 3.073453 4.287419 5.271837 5.378093 13 C 3.627747 3.837179 5.044878 5.738902 5.508127 14 C 3.811473 3.482271 4.619144 4.990945 4.438367 15 H 4.167895 3.515530 4.393391 4.553726 3.950830 16 H 4.790917 4.489493 5.622887 5.879684 5.146491 17 H 4.300569 4.400919 5.436507 6.061589 5.871313 18 H 4.333487 4.731568 6.015444 6.731963 6.432862 19 C 3.255893 4.204146 5.276188 6.388434 6.669831 20 H 4.034952 4.751925 5.685147 6.701085 6.977986 21 H 3.970446 5.035050 6.205329 7.319648 7.513189 22 H 2.993877 4.147259 5.072094 6.317022 6.813333 23 C 3.055070 3.360699 4.521645 5.216233 5.003876 24 C 4.453076 4.391472 5.430325 5.788213 5.232446 25 C 4.668798 4.101480 4.942219 4.953381 4.121197 26 C 4.346713 3.622973 4.547741 4.525513 3.576537 27 H 5.230480 4.606023 5.567055 5.502729 4.459417 28 O 4.742668 3.601510 4.126005 3.693619 2.483140 29 O 5.496820 4.745229 5.309443 5.061967 4.140152 30 H 5.040337 5.104745 6.258246 6.642834 6.010769 31 H 5.115160 5.081200 5.980042 6.298597 5.796498 32 H 2.675622 2.801913 3.751225 4.453337 4.416450 33 H 3.438805 4.114286 5.266283 6.104299 6.023261 34 O 3.840103 4.319227 5.698629 6.415591 6.042328 35 H 3.891896 4.669320 6.060950 6.932102 6.712124 36 O 5.727942 4.224509 3.732161 2.465141 1.366766 37 C 6.587169 5.089707 4.247394 2.849032 2.380607 38 H 6.637969 5.159817 4.187456 2.838159 2.713414 39 H 6.548588 5.124710 4.163432 2.846658 2.710522 40 H 7.580440 6.074503 5.312422 3.918249 3.262672 41 H 4.725285 3.398892 2.138743 1.084769 2.153903 42 H 2.839929 2.155175 1.087620 2.149367 3.419395 43 H 1.102094 2.157959 2.967089 4.222104 4.801104 44 H 1.095503 2.164759 2.862662 4.223013 4.948342 6 7 8 9 10 6 C 0.000000 7 C 1.380043 0.000000 8 C 2.347720 1.519004 0.000000 9 C 3.604097 2.469348 1.538331 0.000000 10 C 4.130337 2.762949 2.462733 1.563401 0.000000 11 H 5.167850 3.808511 3.407458 2.147912 1.106842 12 N 4.434715 3.178176 2.814223 2.521226 1.470598 13 C 4.395422 3.406736 2.590702 2.771094 2.516589 14 C 3.198016 2.543740 1.552653 2.524431 2.965590 15 H 2.901680 2.578346 2.165642 3.410980 3.661453 16 H 3.844296 3.416217 2.176830 3.039255 3.782380 17 H 4.898662 4.048736 3.460244 3.836124 3.403577 18 H 5.223585 4.243051 3.141257 2.996016 2.961148 19 C 5.828646 4.559170 4.245415 3.721031 2.441584 20 H 6.213561 5.062064 4.813773 4.567349 3.374723 21 H 6.552339 5.267134 4.686079 3.924995 2.864480 22 H 6.125769 4.813906 4.767664 4.119290 2.620066 23 C 3.947162 3.041759 2.535996 1.535056 2.604580 24 C 4.110594 3.662526 2.940877 2.521550 3.948459 25 C 3.022291 3.064783 2.581460 2.998906 4.388722 26 C 2.235558 2.305232 1.557307 2.673428 3.924009 27 H 3.144322 3.270653 2.230965 3.242705 4.565695 28 O 1.376694 2.288385 2.381647 3.768204 4.697474 29 O 3.352338 3.773237 3.629963 4.147641 5.447961 30 H 4.769346 4.281377 3.210085 2.709059 4.214596 31 H 4.834761 4.490934 3.972919 3.481851 4.782183 32 H 3.601984 2.762323 2.843073 2.187323 2.829727 33 H 5.014207 4.021755 3.484451 2.167319 2.888157 34 O 4.731631 3.735802 2.427191 1.436650 2.465380 35 H 5.458546 4.328574 3.165044 1.967631 2.400353 36 O 2.362724 3.635332 4.693836 5.940912 6.380560 37 C 3.651641 4.792190 5.998129 7.164627 7.450479 38 H 4.030897 5.027021 6.308295 7.482780 7.566166 39 H 4.007915 5.013438 6.299803 7.294099 7.551548 40 H 4.376264 5.630281 6.701409 7.941828 8.352016 41 H 3.370154 3.808404 5.308255 6.114766 5.928561 42 H 3.852137 3.356184 4.747020 4.998776 4.311083 43 H 4.307822 3.122763 3.669472 2.946306 2.191217 44 H 4.541877 3.305121 3.926976 3.516884 2.171014 11 12 13 14 15 11 H 0.000000 12 N 2.127313 0.000000 13 C 3.201555 1.455697 0.000000 14 C 3.882474 2.493688 1.541118 0.000000 15 H 4.673990 3.028378 2.179245 1.094011 0.000000 16 H 4.560271 3.357921 2.147659 1.096690 1.758130 17 H 4.072225 2.066089 1.097515 2.164542 2.327566 18 H 3.340837 2.139256 1.106579 2.174823 3.007983 19 C 2.499682 1.447878 2.418598 3.795031 4.273938 20 H 3.579478 2.094104 2.642806 4.065200 4.331323 21 H 2.572941 2.147008 2.778765 4.221791 4.881494 22 H 2.493985 2.099335 3.366104 4.585905 5.006457 23 C 2.845886 3.897034 4.304456 3.887835 4.671340 24 C 4.268178 5.033844 5.059896 4.274445 5.023171 25 C 5.024692 5.234182 5.071619 3.908838 4.380704 26 C 4.772410 4.361430 3.925696 2.557184 2.906199 27 H 5.345848 4.817413 4.075169 2.678167 3.074056 28 O 5.684579 4.960527 4.557636 3.097600 2.908644 29 O 6.095619 6.316903 6.182613 4.932676 5.236445 30 H 4.432182 5.139870 4.951380 4.246629 5.117265 31 H 4.976221 5.985530 6.117671 5.355333 6.068915 32 H 3.183572 4.171928 4.779596 4.308870 4.900078 33 H 2.690277 4.259110 4.808159 4.673810 5.543338 34 O 2.624039 3.011860 2.819950 2.811165 3.887216 35 H 2.191275 2.877395 2.910369 3.366240 4.431565 36 O 7.408941 6.615076 6.569180 5.346995 4.752984 37 C 8.454323 7.685698 7.765171 6.641332 5.987502 38 H 8.586025 7.642382 7.764146 6.774717 6.015405 39 H 8.482071 7.963331 8.205503 7.139512 6.603143 40 H 9.369412 8.560609 8.511157 7.289078 6.603925 41 H 6.830869 6.230275 6.744302 6.033498 5.524869 42 H 5.004519 4.740026 5.701220 5.496820 5.300156 43 H 2.406829 3.381805 4.566252 4.680812 5.115997 44 H 2.576639 2.561586 3.919494 4.392620 4.629436 16 17 18 19 20 16 H 0.000000 17 H 2.680318 0.000000 18 H 2.287647 1.758066 0.000000 19 C 4.531873 2.607362 2.722984 0.000000 20 H 4.770827 2.351952 3.020536 1.096702 0.000000 21 H 4.751448 3.076473 2.622165 1.110332 1.780820 22 H 5.421668 3.582596 3.750378 1.095803 1.766241 23 C 4.298546 5.360469 4.479269 4.980769 5.918303 24 C 4.360020 6.103541 5.123076 6.225885 7.086742 25 C 3.989725 5.983518 5.347247 6.597914 7.304841 26 C 2.640397 4.707615 4.319940 5.786828 6.321424 27 H 2.298691 4.796457 4.266930 6.186381 6.651030 28 O 3.345316 5.106163 5.187868 6.403173 6.786203 29 O 5.007373 7.039720 6.519370 7.698481 8.385689 30 H 4.091555 6.000758 4.789139 6.257458 7.095096 31 H 5.443209 7.168985 6.167417 7.120424 8.030910 32 H 4.893645 5.756084 5.160679 5.264966 6.175435 33 H 5.044519 5.880267 4.817013 5.089175 6.117703 34 O 2.863595 3.895373 2.486058 3.944378 4.755506 35 H 3.500063 3.928737 2.411939 3.474175 4.352519 36 O 5.880185 6.867936 7.457402 7.932163 8.179440 37 C 7.235966 7.991185 8.709957 8.919835 9.121987 38 H 7.449156 7.857024 8.774213 8.776795 8.868854 39 H 7.787217 8.525000 9.138602 9.172026 9.468975 40 H 7.764819 8.716513 9.417608 9.831808 10.008919 41 H 6.920272 6.992827 7.762108 7.257944 7.514869 42 H 6.540025 6.039633 6.661822 5.490251 5.887256 43 H 5.579395 5.325260 5.141581 4.061969 4.941649 44 H 5.422885 4.373384 4.669084 2.946927 3.594248 21 22 23 24 25 21 H 0.000000 22 H 1.781949 0.000000 23 C 5.136836 5.149743 0.000000 24 C 6.320549 6.544031 1.548043 0.000000 25 C 6.884882 6.979764 2.501426 1.520422 0.000000 26 C 6.163084 6.320760 3.009839 2.583730 1.542359 27 H 6.440687 6.860310 3.710969 3.042952 2.154440 28 O 6.971799 6.876117 4.101182 3.789323 2.452740 29 O 8.043299 8.020596 3.462667 2.404698 1.212394 30 H 6.189262 6.709532 2.168695 1.096913 2.163009 31 H 7.190506 7.338597 2.194567 1.093475 2.136265 32 H 5.601377 5.260780 1.094887 2.167339 2.702155 33 H 5.067295 5.159039 1.097253 2.182440 3.456010 34 O 3.771961 4.558364 2.379404 2.878580 3.602239 35 H 3.091532 4.053960 2.870654 3.627059 4.494662 36 O 8.760611 8.133653 6.057512 6.007254 4.691781 37 C 9.819262 9.007296 7.201931 7.227709 5.962186 38 H 9.743488 8.829560 7.681987 7.876968 6.670674 39 H 10.062319 9.150311 7.129547 7.198773 6.042077 40 H 10.705629 9.982631 7.959059 7.809793 6.447204 41 H 8.230350 7.099462 6.199632 6.758373 5.900120 42 H 6.444643 5.075742 5.153303 6.209373 5.875536 43 H 4.618027 3.650994 2.859702 4.314412 4.732483 44 H 3.796135 2.404101 4.106260 5.533619 5.739924 26 27 28 29 30 26 C 0.000000 27 H 1.095804 0.000000 28 O 1.448391 2.060202 0.000000 29 O 2.415627 2.942563 2.749973 0.000000 30 H 2.868843 2.946769 4.246981 3.103598 0.000000 31 H 3.503946 3.960163 4.550191 2.525944 1.777978 32 H 3.287651 4.197808 4.046275 3.400132 3.066696 33 H 4.049213 4.641470 5.193125 4.352987 2.538224 34 O 3.259116 3.373329 4.568002 4.808065 2.479873 35 H 4.178810 4.318589 5.432715 5.689807 3.237595 36 O 4.207989 4.914275 2.862234 4.417777 6.753001 37 C 5.596849 6.326805 4.275464 5.568935 8.044751 38 H 6.131537 6.861199 4.812779 6.423379 8.670691 39 H 5.927298 6.759677 4.744248 5.559449 8.111233 40 H 6.101754 6.706364 4.721980 5.923437 8.580069 41 H 5.546704 6.509146 4.612634 5.869917 7.654074 42 H 5.574679 6.600834 5.210976 6.229737 7.057978 43 H 4.766951 5.702048 5.239101 5.459377 5.010112 44 H 5.305648 6.150636 5.590238 6.556671 6.073952 31 32 33 34 35 31 H 0.000000 32 H 2.534996 0.000000 33 H 2.500655 1.760963 0.000000 34 O 3.831876 3.348956 2.603157 0.000000 35 H 4.475831 3.789045 2.775197 0.965889 0.000000 36 O 6.487080 5.508503 7.109490 7.068488 7.817440 37 C 7.607591 6.521619 8.208463 8.367448 9.073746 38 H 8.339796 6.997738 8.670370 8.705392 9.345059 39 H 7.445348 6.330367 8.070771 8.570570 9.248812 40 H 8.154461 7.336473 8.990647 9.066555 9.827352 41 H 7.184415 5.362409 7.048533 7.488057 7.984119 42 H 6.681136 4.315906 5.741464 6.394478 6.631865 43 H 4.764241 2.274281 3.030258 4.183615 4.205269 44 H 6.192219 3.737332 4.369967 4.628340 4.521528 36 37 38 39 40 36 O 0.000000 37 C 1.415758 0.000000 38 H 2.088523 1.098160 0.000000 39 H 2.086482 1.098163 1.793937 0.000000 40 H 2.013810 1.092813 1.782043 1.783265 0.000000 41 H 2.745185 2.551510 2.339076 2.365738 3.636238 42 H 4.608082 4.881551 4.696409 4.656313 5.972642 43 H 6.124309 6.909418 7.057121 6.702510 7.906414 44 H 6.311646 7.041331 6.930690 7.014196 8.075452 41 42 43 44 41 H 0.000000 42 H 2.440839 0.000000 43 H 4.997744 3.036531 0.000000 44 H 4.948404 2.778787 1.754714 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.186966 -1.496131 -1.594386 2 6 0 0.187025 -1.389589 -0.956717 3 6 0 1.315719 -2.118109 -1.331847 4 6 0 2.570609 -1.839307 -0.777190 5 6 0 2.762886 -0.797350 0.137464 6 6 0 1.626213 -0.073247 0.504151 7 6 0 0.384932 -0.415450 0.007525 8 6 0 -0.644990 0.505960 0.638111 9 6 0 -1.778420 0.709714 -0.381832 10 6 0 -2.250200 -0.731910 -0.760471 11 1 0 -3.156026 -0.599548 -1.382611 12 7 0 -2.554619 -1.549988 0.423056 13 6 0 -2.506774 -0.922579 1.735734 14 6 0 -1.227190 -0.090357 1.948142 15 1 0 -0.453447 -0.695646 2.429607 16 1 0 -1.467970 0.724519 2.641489 17 1 0 -2.539319 -1.727156 2.481478 18 1 0 -3.392757 -0.290389 1.935455 19 6 0 -3.708616 -2.407647 0.252574 20 1 0 -3.739725 -3.157892 1.051898 21 1 0 -4.673746 -1.858953 0.269796 22 1 0 -3.648032 -2.947101 -0.699321 23 6 0 -1.308174 1.556456 -1.572754 24 6 0 -0.736702 2.902287 -1.064229 25 6 0 0.515782 2.636158 -0.244385 26 6 0 0.321516 1.685373 0.954423 27 1 0 0.010054 2.281410 1.819592 28 8 0 1.577811 1.051180 1.297000 29 8 0 1.593997 3.120579 -0.513989 30 1 0 -1.496076 3.403125 -0.451261 31 1 0 -0.473389 3.559952 -1.897194 32 1 0 -0.537123 1.038653 -2.152528 33 1 0 -2.149795 1.738820 -2.252740 34 8 0 -2.848370 1.441750 0.237274 35 1 0 -3.686373 1.053631 -0.045668 36 8 0 3.957325 -0.415421 0.681059 37 6 0 5.117577 -1.118780 0.276744 38 1 0 5.060575 -2.183210 0.540743 39 1 0 5.295844 -1.017151 -0.802078 40 1 0 5.950900 -0.664733 0.818643 41 1 0 3.420417 -2.426123 -1.109151 42 1 0 1.234062 -2.896529 -2.087037 43 1 0 -1.154318 -1.099330 -2.622050 44 1 0 -1.492887 -2.544096 -1.685544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4309170 0.2480264 0.1977918 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2153.2493062833 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.87D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003441 0.000778 0.003371 Ang= 0.56 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) = -1054.15009728 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0091 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 0.000080701 0.001880713 0.000789179 2 6 -0.000008398 -0.000978654 -0.004887985 3 6 0.002933484 0.000752022 -0.001369076 4 6 0.005544359 -0.000257187 0.000102357 5 6 -0.003649486 0.000500837 0.007076931 6 6 -0.000912855 0.001111178 0.001939507 7 6 -0.003883107 -0.000947657 -0.003064505 8 6 -0.000310759 0.000440133 0.001014156 9 6 0.000365749 -0.000509875 -0.000280234 10 6 0.001661423 0.004210096 0.001011915 11 1 0.000448855 -0.000441574 -0.000397745 12 7 0.000348545 -0.002027373 0.001375065 13 6 -0.003998443 -0.000853258 0.000277435 14 6 -0.001457053 -0.003139237 -0.000029965 15 1 0.000631552 0.000148286 -0.000006851 16 1 0.000966665 0.000514684 -0.000513655 17 1 0.000736373 0.000038979 -0.000131751 18 1 0.001064320 0.000933123 0.000087760 19 6 0.000724645 -0.000834825 -0.001129019 20 1 -0.000434753 0.000456704 0.000321514 21 1 0.000224383 0.000074826 0.000048785 22 1 -0.000149146 0.000455488 0.000147283 23 6 0.002037741 0.003610861 -0.000021286 24 6 0.003194477 -0.000402190 -0.001586318 25 6 -0.001649320 0.003977847 -0.000546194 26 6 -0.000527292 -0.001020179 -0.001817922 27 1 0.000593810 -0.000654478 -0.000022313 28 8 0.000268677 0.001488122 0.001368948 29 8 0.000201315 -0.001442860 0.000560745 30 1 0.000074839 -0.000988366 -0.000078299 31 1 -0.000234436 -0.000056114 0.001027413 32 1 -0.000197660 -0.000034142 0.000270120 33 1 -0.001036953 -0.000823219 -0.000080164 34 8 -0.003258995 -0.003369218 0.003824460 35 1 0.000430244 0.000936240 -0.003527905 36 8 -0.000059273 -0.000864937 -0.002914683 37 6 -0.000023342 0.000505790 0.002226078 38 1 0.000549684 0.000062270 -0.000592884 39 1 0.000571093 -0.000380376 -0.000393324 40 1 -0.000442175 0.000057828 -0.000826393 41 1 -0.000434246 -0.000066397 0.000452753 42 1 0.000225260 -0.000336499 0.000539326 43 1 -0.000506956 -0.000999727 0.000699798 44 1 -0.000703543 -0.000727686 -0.000943059 ------------------------------------------------------------------- Cartesian Forces: Max 0.007076931 RMS 0.001670551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005462916 RMS 0.000830310 Search for a local minimum. Step number 13 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 11 10 13 12 DE= 1.44D-04 DEPred=-4.86D-04 R=-2.96D-01 Trust test=-2.96D-01 RLast= 6.85D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 0 0 -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62035. Iteration 1 RMS(Cart)= 0.02780235 RMS(Int)= 0.00148083 Iteration 2 RMS(Cart)= 0.00159707 RMS(Int)= 0.00003623 Iteration 3 RMS(Cart)= 0.00001009 RMS(Int)= 0.00003563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86954 -0.00095 -0.00191 0.00000 -0.00192 2.86762 R2 2.93359 -0.00093 -0.00112 0.00000 -0.00112 2.93247 R3 2.08266 -0.00127 0.00137 0.00000 0.00137 2.08403 R4 2.07020 0.00044 0.00081 0.00000 0.00081 2.07102 R5 2.63575 0.00440 -0.00444 0.00000 -0.00444 2.63132 R6 2.61703 0.00339 0.00111 0.00000 0.00112 2.61815 R7 2.64570 0.00334 -0.00128 0.00000 -0.00128 2.64442 R8 2.05530 -0.00002 0.00085 0.00000 0.00085 2.05615 R9 2.64510 0.00546 -0.00228 0.00000 -0.00229 2.64281 R10 2.04992 -0.00014 0.00087 0.00000 0.00087 2.05078 R11 2.63941 0.00234 0.00112 0.00000 0.00112 2.64053 R12 2.58281 -0.00261 -0.00160 0.00000 -0.00160 2.58121 R13 2.60790 0.00377 -0.00144 0.00000 -0.00144 2.60647 R14 2.60157 0.00041 -0.00762 0.00000 -0.00764 2.59394 R15 2.87050 -0.00054 -0.00403 0.00000 -0.00401 2.86649 R16 2.90702 -0.00034 0.00067 0.00000 0.00071 2.90773 R17 2.93409 0.00218 -0.00026 0.00000 -0.00023 2.93386 R18 2.94288 -0.00030 -0.00053 0.00000 -0.00052 2.94237 R19 2.95440 -0.00046 -0.00284 0.00000 -0.00285 2.95155 R20 2.90084 0.00251 0.00233 0.00000 0.00232 2.90316 R21 2.71488 0.00264 0.00293 0.00000 0.00293 2.71780 R22 2.09163 0.00023 0.00477 0.00000 0.00477 2.09639 R23 2.77903 0.00226 -0.01242 0.00000 -0.01245 2.76657 R24 2.75087 0.00129 -0.00451 0.00000 -0.00453 2.74634 R25 2.73609 0.00051 -0.00604 0.00000 -0.00604 2.73006 R26 2.91229 -0.00050 0.00238 0.00000 0.00238 2.91467 R27 2.07400 0.00001 0.00124 0.00000 0.00124 2.07524 R28 2.09113 -0.00081 -0.00104 0.00000 -0.00104 2.09009 R29 2.06738 0.00016 0.00096 0.00000 0.00096 2.06834 R30 2.07244 -0.00101 -0.00017 0.00000 -0.00017 2.07227 R31 2.07247 -0.00040 0.00106 0.00000 0.00106 2.07352 R32 2.09822 -0.00017 0.00226 0.00000 0.00226 2.10048 R33 2.07077 -0.00007 0.00099 0.00000 0.00099 2.07175 R34 2.92538 -0.00160 0.00303 0.00000 0.00304 2.92842 R35 2.06904 -0.00009 0.00206 0.00000 0.00206 2.07110 R36 2.07351 -0.00021 0.00031 0.00000 0.00031 2.07382 R37 2.87318 -0.00046 -0.00352 0.00000 -0.00352 2.86966 R38 2.07286 0.00016 0.00043 0.00000 0.00043 2.07329 R39 2.06637 -0.00011 0.00008 0.00000 0.00008 2.06645 R40 2.91464 0.00170 0.00049 0.00000 0.00049 2.91513 R41 2.29109 -0.00043 -0.00123 0.00000 -0.00123 2.28987 R42 2.07077 -0.00043 0.00033 0.00000 0.00033 2.07110 R43 2.73706 0.00126 0.00788 0.00000 0.00787 2.74493 R44 1.82526 0.00317 -0.00037 0.00000 -0.00037 1.82489 R45 2.67539 0.00079 0.00133 0.00000 0.00133 2.67673 R46 2.07522 0.00028 0.00043 0.00000 0.00043 2.07565 R47 2.07523 0.00014 0.00067 0.00000 0.00067 2.07590 R48 2.06512 -0.00064 0.00050 0.00000 0.00050 2.06562 A1 1.93864 0.00033 -0.00244 0.00000 -0.00243 1.93621 A2 1.91719 -0.00013 -0.00070 0.00000 -0.00070 1.91649 A3 1.93343 0.00049 0.00304 0.00000 0.00303 1.93646 A4 1.92191 -0.00010 -0.00105 0.00000 -0.00105 1.92086 A5 1.90114 -0.00091 0.00375 0.00000 0.00374 1.90488 A6 1.84949 0.00033 -0.00256 0.00000 -0.00256 1.84693 A7 2.19276 0.00078 0.00023 0.00000 0.00021 2.19297 A8 2.06127 -0.00083 -0.00098 0.00000 -0.00097 2.06031 A9 2.02531 0.00004 0.00074 0.00000 0.00075 2.02606 A10 2.11153 -0.00001 -0.00019 0.00000 -0.00019 2.11134 A11 2.09419 0.00060 0.00027 0.00000 0.00027 2.09446 A12 2.07705 -0.00059 -0.00007 0.00000 -0.00007 2.07697 A13 2.12968 -0.00027 0.00115 0.00000 0.00115 2.13083 A14 2.06373 0.00075 -0.00150 0.00000 -0.00149 2.06224 A15 2.08868 -0.00048 0.00045 0.00000 0.00045 2.08914 A16 2.03273 -0.00025 -0.00070 0.00000 -0.00069 2.03204 A17 2.19933 -0.00004 0.00102 0.00000 0.00102 2.20035 A18 2.05096 0.00029 -0.00040 0.00000 -0.00040 2.05056 A19 2.10477 0.00067 -0.00052 0.00000 -0.00051 2.10426 A20 2.21836 0.00007 -0.00233 0.00000 -0.00233 2.21603 A21 1.95860 -0.00074 0.00302 0.00000 0.00302 1.96162 A22 2.15738 -0.00023 -0.00090 0.00000 -0.00092 2.15646 A23 2.23805 0.00017 0.00085 0.00000 0.00087 2.23892 A24 1.88604 0.00005 0.00007 0.00000 0.00006 1.88610 A25 1.88038 -0.00028 0.00022 0.00000 0.00020 1.88059 A26 1.95146 0.00022 0.00777 0.00000 0.00776 1.95921 A27 1.69402 0.00015 -0.00151 0.00000 -0.00150 1.69252 A28 1.91135 0.00005 -0.00435 0.00000 -0.00431 1.90704 A29 2.08476 -0.00044 -0.00145 0.00000 -0.00143 2.08333 A30 1.93073 0.00031 0.00084 0.00000 0.00080 1.93152 A31 1.83463 0.00032 -0.00050 0.00000 -0.00049 1.83414 A32 1.94092 0.00030 -0.00158 0.00000 -0.00155 1.93938 A33 1.90763 -0.00108 -0.01178 0.00000 -0.01178 1.89585 A34 1.99675 -0.00116 0.00243 0.00000 0.00240 1.99915 A35 1.92781 0.00040 -0.00255 0.00000 -0.00250 1.92531 A36 1.85606 0.00115 0.01261 0.00000 0.01259 1.86865 A37 1.95774 0.00080 -0.00196 0.00000 -0.00194 1.95580 A38 1.89383 -0.00037 -0.00640 0.00000 -0.00641 1.88742 A39 1.87574 -0.00001 0.00404 0.00000 0.00407 1.87981 A40 1.84712 0.00028 0.00055 0.00000 0.00056 1.84768 A41 1.96115 -0.00061 -0.00032 0.00000 -0.00034 1.96081 A42 1.92781 -0.00008 0.00379 0.00000 0.00377 1.93158 A43 2.07049 0.00016 0.01059 0.00000 0.01071 2.08120 A44 1.98204 -0.00069 0.00876 0.00000 0.00892 1.99096 A45 1.96891 0.00037 0.00623 0.00000 0.00641 1.97532 A46 1.96527 -0.00028 0.00419 0.00000 0.00425 1.96952 A47 1.87108 -0.00034 -0.00083 0.00000 -0.00083 1.87024 A48 1.96348 -0.00029 -0.00406 0.00000 -0.00409 1.95939 A49 1.90376 0.00032 0.00077 0.00000 0.00074 1.90450 A50 1.90857 0.00023 -0.00657 0.00000 -0.00658 1.90200 A51 1.84672 0.00041 0.00700 0.00000 0.00701 1.85373 A52 1.98498 -0.00014 0.00032 0.00000 0.00048 1.98546 A53 1.89506 -0.00003 0.00025 0.00000 0.00020 1.89527 A54 1.90750 -0.00033 -0.00761 0.00000 -0.00763 1.89987 A55 1.92742 0.00021 0.00796 0.00000 0.00792 1.93533 A56 1.88188 0.00000 -0.00365 0.00000 -0.00368 1.87820 A57 1.86309 0.00030 0.00259 0.00000 0.00261 1.86569 A58 1.91986 -0.00055 0.00282 0.00000 0.00282 1.92268 A59 1.98040 0.00019 0.00093 0.00000 0.00093 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0.00000 0.00474 2.13550 A79 1.96835 0.00045 -0.00496 0.00000 -0.00484 1.96350 A80 1.97785 -0.00076 0.00098 0.00000 0.00096 1.97880 A81 1.82838 0.00074 -0.00165 0.00000 -0.00166 1.82672 A82 1.89037 0.00045 0.00687 0.00000 0.00684 1.89721 A83 1.92251 -0.00086 -0.00287 0.00000 -0.00293 1.91959 A84 1.87335 -0.00009 0.00135 0.00000 0.00135 1.87470 A85 1.82545 -0.00018 -0.00298 0.00000 -0.00296 1.82249 A86 1.89142 0.00009 -0.00196 0.00000 -0.00196 1.88946 A87 2.05306 0.00057 0.00102 0.00000 0.00102 2.05408 A88 1.95019 -0.00003 -0.00117 0.00000 -0.00117 1.94902 A89 1.94724 0.00027 -0.00147 0.00000 -0.00147 1.94576 A90 1.85136 -0.00075 -0.00013 0.00000 -0.00013 1.85124 A91 1.91165 -0.00072 0.00143 0.00000 0.00143 1.91308 A92 1.89979 0.00073 0.00092 0.00000 0.00092 1.90071 A93 1.90171 0.00055 0.00046 0.00000 0.00046 1.90216 D1 2.96318 0.00026 -0.01116 0.00000 -0.01116 2.95201 D2 -0.27659 0.00004 -0.01122 0.00000 -0.01122 -0.28781 D3 -1.18945 0.00025 -0.01457 0.00000 -0.01457 -1.20402 D4 1.85397 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-0.00030 -0.00379 0.00000 -0.00377 -0.10525 D42 2.76883 0.00066 0.00484 0.00000 0.00484 2.77366 D43 -0.31446 0.00049 0.00116 0.00000 0.00114 -0.31332 D44 -0.48384 -0.00020 0.00287 0.00000 0.00288 -0.48096 D45 1.61717 -0.00018 0.00235 0.00000 0.00240 1.61957 D46 -2.64870 0.00031 0.00511 0.00000 0.00510 -2.64360 D47 2.59587 -0.00033 0.00313 0.00000 0.00315 2.59902 D48 -1.58630 -0.00031 0.00262 0.00000 0.00266 -1.58363 D49 0.43102 0.00018 0.00537 0.00000 0.00536 0.43638 D50 0.95018 -0.00038 -0.00290 0.00000 -0.00291 0.94727 D51 -1.21971 0.00065 -0.00461 0.00000 -0.00461 -1.22432 D52 3.01952 -0.00027 -0.01187 0.00000 -0.01187 3.00765 D53 -1.17591 -0.00051 -0.00988 0.00000 -0.00990 -1.18581 D54 2.93738 0.00052 -0.01160 0.00000 -0.01160 2.92578 D55 0.89343 -0.00040 -0.01886 0.00000 -0.01887 0.87457 D56 2.85599 -0.00061 -0.00543 0.00000 -0.00543 2.85056 D57 0.68610 0.00042 -0.00714 0.00000 -0.00713 0.67897 D58 -1.35785 -0.00051 -0.01440 0.00000 -0.01440 -1.37224 D59 -1.60452 -0.00005 0.02543 0.00000 0.02542 -1.57911 D60 0.54875 0.00010 0.03617 0.00000 0.03616 0.58491 D61 2.57485 0.00027 0.03525 0.00000 0.03523 2.61007 D62 0.47831 -0.00022 0.02772 0.00000 0.02772 0.50603 D63 2.63159 -0.00007 0.03846 0.00000 0.03847 2.67005 D64 -1.62550 0.00010 0.03755 0.00000 0.03753 -1.58797 D65 2.81150 -0.00052 0.02274 0.00000 0.02277 2.83426 D66 -1.31841 -0.00036 0.03348 0.00000 0.03351 -1.28490 D67 0.70768 -0.00020 0.03257 0.00000 0.03258 0.74026 D68 1.48137 -0.00059 -0.01098 0.00000 -0.01101 1.47035 D69 -2.64615 -0.00022 -0.00493 0.00000 -0.00492 -2.65107 D70 -0.60958 -0.00026 -0.00382 0.00000 -0.00382 -0.61341 D71 -0.52559 -0.00018 -0.00965 0.00000 -0.00967 -0.53526 D72 1.63007 0.00018 -0.00360 0.00000 -0.00358 1.62649 D73 -2.61654 0.00015 -0.00249 0.00000 -0.00248 -2.61902 D74 -2.76805 -0.00016 -0.00275 0.00000 -0.00281 -2.77086 D75 -0.61238 0.00020 0.00330 0.00000 0.00329 -0.60910 D76 1.42419 0.00016 0.00441 0.00000 0.00438 1.42857 D77 -1.21421 0.00010 -0.00442 0.00000 -0.00443 -1.21864 D78 3.00678 -0.00005 0.00400 0.00000 0.00400 3.01078 D79 0.90139 0.00022 -0.00081 0.00000 -0.00079 0.90060 D80 0.91994 0.00000 -0.00528 0.00000 -0.00526 0.91468 D81 -1.14225 -0.00015 0.00314 0.00000 0.00317 -1.13909 D82 3.03555 0.00012 -0.00167 0.00000 -0.00162 3.03392 D83 3.01325 0.00098 0.01095 0.00000 0.01095 3.02420 D84 0.95106 0.00084 0.01937 0.00000 0.01937 0.97043 D85 -1.15433 0.00111 0.01456 0.00000 0.01458 -1.13975 D86 -0.96891 -0.00002 -0.00193 0.00000 -0.00197 -0.97088 D87 1.13956 -0.00008 -0.00463 0.00000 -0.00463 1.13493 D88 -3.08065 0.00028 -0.00074 0.00000 -0.00076 -3.08140 D89 -3.04404 0.00014 -0.00180 0.00000 -0.00186 -3.04590 D90 -0.93557 0.00008 -0.00450 0.00000 -0.00452 -0.94009 D91 1.12741 0.00044 -0.00062 0.00000 -0.00065 1.12676 D92 1.10622 -0.00046 -0.00940 0.00000 -0.00942 1.09680 D93 -3.06850 -0.00052 -0.01210 0.00000 -0.01208 -3.08058 D94 -1.00552 -0.00016 -0.00822 0.00000 -0.00821 -1.01373 D95 -2.42614 -0.00092 -0.17302 0.00000 -0.17298 -2.59912 D96 -0.41581 -0.00093 -0.18167 0.00000 -0.18166 -0.59747 D97 1.76022 -0.00135 -0.17185 0.00000 -0.17190 1.58832 D98 2.25659 0.00075 -0.00493 0.00000 -0.00488 2.25171 D99 -1.65209 0.00070 0.03074 0.00000 0.03073 -1.62137 D100 0.09465 0.00015 -0.00511 0.00000 -0.00508 0.08957 D101 2.46915 0.00010 0.03056 0.00000 0.03053 2.49968 D102 -1.96356 0.00025 -0.00812 0.00000 -0.00808 -1.97164 D103 0.41094 0.00020 0.02755 0.00000 0.02753 0.43847 D104 -0.83227 -0.00032 0.02415 0.00000 0.02410 -0.80817 D105 -2.92612 -0.00033 0.02123 0.00000 0.02119 -2.90493 D106 1.33407 -0.00046 0.01547 0.00000 0.01544 1.34951 D107 3.07102 0.00017 -0.01221 0.00000 -0.01221 3.05881 D108 0.97717 0.00016 -0.01513 0.00000 -0.01513 0.96205 D109 -1.04583 0.00003 -0.02089 0.00000 -0.02087 -1.06670 D110 2.89971 0.00019 -0.03021 0.00000 -0.03020 2.86952 D111 -1.27924 0.00015 -0.03194 0.00000 -0.03193 -1.31117 D112 0.83470 0.00000 -0.03191 0.00000 -0.03189 0.80281 D113 -0.96385 0.00008 0.00506 0.00000 0.00505 -0.95880 D114 1.14038 0.00004 0.00333 0.00000 0.00332 1.14370 D115 -3.02886 -0.00011 0.00336 0.00000 0.00335 -3.02551 D116 0.50984 0.00026 -0.03779 0.00000 -0.03782 0.47202 D117 -1.62569 0.00024 -0.04445 0.00000 -0.04447 -1.67016 D118 2.62800 -0.00024 -0.04977 0.00000 -0.04977 2.57824 D119 2.58470 -0.00012 -0.03568 0.00000 -0.03570 2.54900 D120 0.44917 -0.00014 -0.04234 0.00000 -0.04235 0.40682 D121 -1.58032 -0.00062 -0.04766 0.00000 -0.04765 -1.62797 D122 -1.68651 0.00067 -0.03052 0.00000 -0.03055 -1.71706 D123 2.46114 0.00064 -0.03718 0.00000 -0.03720 2.42395 D124 0.43165 0.00016 -0.04249 0.00000 -0.04249 0.38916 D125 1.13687 -0.00036 0.02645 0.00000 0.02649 1.16336 D126 -0.96957 0.00023 0.02782 0.00000 0.02785 -0.94171 D127 -3.05661 -0.00016 0.02478 0.00000 0.02482 -3.03180 D128 -0.99751 -0.00029 0.02948 0.00000 0.02948 -0.96803 D129 -3.10395 0.00030 0.03084 0.00000 0.03084 -3.07311 D130 1.09219 -0.00008 0.02781 0.00000 0.02780 1.11999 D131 -3.03763 -0.00086 0.02576 0.00000 0.02578 -3.01185 D132 1.13912 -0.00027 0.02712 0.00000 0.02713 1.16626 D133 -0.94792 -0.00066 0.02409 0.00000 0.02410 -0.92382 D134 -0.99427 0.00054 -0.04390 0.00000 -0.04396 -1.03823 D135 2.13486 0.00021 -0.07420 0.00000 -0.07423 2.06063 D136 1.09656 -0.00016 -0.05741 0.00000 -0.05736 1.03921 D137 -2.05749 -0.00049 -0.08770 0.00000 -0.08763 -2.14512 D138 -3.11253 -0.00039 -0.03867 0.00000 -0.03873 3.13193 D139 0.01660 -0.00072 -0.06897 0.00000 -0.06900 -0.05240 D140 0.67515 -0.00078 0.03668 0.00000 0.03672 0.71187 D141 -1.52824 -0.00046 0.03375 0.00000 0.03374 -1.49450 D142 2.71093 -0.00014 0.02974 0.00000 0.02977 2.74070 D143 -2.45409 -0.00048 0.06668 0.00000 0.06670 -2.38739 D144 1.62570 -0.00016 0.06375 0.00000 0.06372 1.68943 D145 -0.41831 0.00016 0.05974 0.00000 0.05976 -0.35855 D146 0.58946 -0.00003 0.00178 0.00000 0.00179 0.59126 D147 -1.53188 -0.00054 0.01015 0.00000 0.01007 -1.52180 D148 2.69674 -0.00056 0.00272 0.00000 0.00270 2.69945 D149 -1.07380 0.00032 0.01208 0.00000 0.01208 -1.06172 D150 1.07289 -0.00044 0.01201 0.00000 0.01201 1.08491 D151 3.14149 -0.00009 0.01169 0.00000 0.01169 -3.13001 Item Value Threshold Converged? Maximum Force 0.005463 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.243770 0.001800 NO RMS Displacement 0.027878 0.001200 NO Predicted change in Energy=-7.135467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004987 0.096673 -0.048037 2 6 0 0.051118 0.022195 1.466574 3 6 0 1.211727 0.001778 2.235625 4 6 0 1.152244 0.082903 3.631370 5 6 0 -0.058295 0.229925 4.316077 6 6 0 -1.216108 0.253837 3.534179 7 6 0 -1.142529 0.089103 2.166748 8 6 0 -2.556151 0.085320 1.616669 9 6 0 -2.508891 0.678266 0.197586 10 6 0 -1.443528 -0.173281 -0.563589 11 1 0 -1.497144 0.150621 -1.623260 12 7 0 -1.694985 -1.610994 -0.449280 13 6 0 -2.901442 -2.069852 0.218541 14 6 0 -3.159185 -1.343972 1.554804 15 1 0 -2.767806 -1.924540 2.396074 16 1 0 -4.245112 -1.276679 1.691784 17 1 0 -2.776765 -3.143848 0.410815 18 1 0 -3.797772 -1.972885 -0.422155 19 6 0 -1.387475 -2.359980 -1.645762 20 1 0 -1.329121 -3.431471 -1.416665 21 1 0 -2.140067 -2.233610 -2.453925 22 1 0 -0.413263 -2.060447 -2.049642 23 6 0 -2.211946 2.185067 0.236907 24 6 0 -3.260191 2.894073 1.131286 25 6 0 -3.058177 2.429488 2.562848 26 6 0 -3.208652 0.907793 2.766510 27 1 0 -4.269127 0.676788 2.918819 28 8 0 -2.497438 0.494439 3.963687 29 8 0 -2.757919 3.178218 3.467047 30 1 0 -4.261841 2.630411 0.769496 31 1 0 -3.143827 3.980658 1.091619 32 1 0 -1.210054 2.385803 0.633245 33 1 0 -2.243891 2.597313 -0.779634 34 8 0 -3.802567 0.518741 -0.410169 35 1 0 -3.678704 0.412982 -1.362027 36 8 0 -0.205960 0.377581 5.665940 37 6 0 0.967691 0.391421 6.458859 38 1 0 1.529630 -0.547958 6.368052 39 1 0 1.618814 1.237158 6.199036 40 1 0 0.632737 0.505130 7.493119 41 1 0 2.085525 0.073990 4.185108 42 1 0 2.184660 -0.048669 1.751117 43 1 0 0.338114 1.088654 -0.386366 44 1 0 0.681147 -0.627550 -0.501681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517478 0.000000 3 C 2.589306 1.392433 0.000000 4 C 3.857124 2.429507 1.399365 0.000000 5 C 4.366474 2.859159 2.448120 1.398516 0.000000 6 C 3.784678 2.436085 2.764807 2.376501 1.397307 7 C 2.489846 1.385465 2.356881 2.722341 2.411433 8 C 3.046279 2.612349 3.819292 4.220335 3.680625 9 C 2.582269 2.931621 4.295838 5.054625 4.813356 10 C 1.551795 2.528585 3.862204 4.939772 5.088477 11 H 2.170431 3.458422 4.717110 5.885149 6.111653 12 N 2.435819 3.063769 4.273022 5.256206 5.364361 13 C 3.626892 3.827775 5.027766 5.719627 5.492019 14 C 3.820146 3.490020 4.623789 4.993648 4.440417 15 H 4.206203 3.549659 4.424152 4.574120 3.958482 16 H 4.784530 4.493928 5.630924 5.894227 5.165870 17 H 4.288855 4.374401 5.397496 6.018389 5.832967 18 H 4.336848 4.728805 6.004845 6.720118 6.425489 19 C 3.240238 4.175038 5.234397 6.345547 6.634596 20 H 4.009273 4.705947 5.619816 6.632545 6.919911 21 H 3.972037 5.025959 6.182504 7.296325 7.499048 22 H 2.970905 4.113006 5.025621 6.270459 6.774525 23 C 3.051762 3.363265 4.525832 5.221039 5.010033 24 C 4.451134 4.396005 5.439023 5.798507 5.243350 25 C 4.645505 4.082228 4.922695 4.937190 4.112321 26 C 4.340859 3.619422 4.543396 4.521708 3.575670 27 H 5.227011 4.604565 5.564364 5.500154 4.459050 28 O 4.739668 3.599128 4.121507 3.687815 2.478622 29 O 5.424976 4.674725 5.231085 4.989725 4.086717 30 H 5.020856 5.088253 6.246534 6.632680 6.000865 31 H 5.122154 5.100753 6.009249 6.332381 5.829720 32 H 2.675154 2.805643 3.757156 4.457865 4.420138 33 H 3.435277 4.116278 5.269713 6.108432 6.028899 34 O 3.838085 4.315045 5.693032 6.408912 6.036588 35 H 3.914437 4.697368 6.085105 6.955647 6.736597 36 O 5.724407 4.222211 3.730701 2.463946 1.365920 37 C 6.585793 5.089140 4.248186 2.850252 2.381227 38 H 6.628484 5.151268 4.180937 2.833697 2.708728 39 H 6.554644 5.131277 4.171393 2.853578 2.715280 40 H 7.579087 6.073776 5.313176 3.919346 3.262952 41 H 4.721258 3.395869 2.137575 1.085227 2.153470 42 H 2.837716 2.153599 1.088068 2.149080 3.418696 43 H 1.102820 2.157102 2.969736 4.220965 4.796617 44 H 1.095934 2.166364 2.858393 4.220046 4.949024 6 7 8 9 10 6 C 0.000000 7 C 1.379282 0.000000 8 C 2.345413 1.516881 0.000000 9 C 3.603371 2.468128 1.538705 0.000000 10 C 4.126240 2.759382 2.461368 1.561895 0.000000 11 H 5.166122 3.807059 3.409238 2.148842 1.109364 12 N 4.424349 3.168460 2.808423 2.514277 1.464007 13 C 4.385583 3.398584 2.592057 2.776093 2.516789 14 C 3.201010 2.548544 1.552531 2.520788 2.966747 15 H 2.906609 2.597859 2.166058 3.416868 3.685136 16 H 3.861576 3.423006 2.171008 3.011462 3.762056 17 H 4.871891 4.025668 3.454024 3.837418 3.398714 18 H 5.222630 4.243174 3.151925 3.012291 2.966655 19 C 5.804584 4.537978 4.241316 3.726452 2.440470 20 H 6.172935 5.026938 4.803597 4.570296 3.369960 21 H 6.549694 5.266944 4.703223 3.955447 2.881578 22 H 6.097502 4.788563 4.757954 4.116095 2.613655 23 C 3.948842 3.043190 2.535973 1.536285 2.606351 24 C 4.113760 3.663950 2.936044 2.519136 3.947343 25 C 3.011671 3.050247 2.577287 2.993820 4.376769 26 C 2.233206 2.301919 1.557033 2.672399 3.920962 27 H 3.143005 3.269036 2.231527 3.240916 4.564405 28 O 1.372652 2.286715 2.383132 3.770602 4.696042 29 O 3.306614 3.720604 3.609795 4.123244 5.404275 30 H 4.750587 4.259187 3.178768 2.685291 4.192934 31 H 4.855038 4.506140 3.974254 3.479688 4.783924 32 H 3.600103 2.762431 2.841007 2.189168 2.834754 33 H 5.015696 4.023094 3.485668 2.169775 2.891962 34 O 4.724175 3.728390 2.418570 1.438198 2.463229 35 H 5.482932 4.357675 3.200018 1.967545 2.444835 36 O 2.362227 3.633831 4.690993 5.941111 6.375113 37 C 3.652623 4.792352 5.996496 7.167457 7.446317 38 H 4.026510 5.019685 6.298436 7.475823 7.551669 39 H 4.013124 5.020199 6.305169 7.305320 7.556479 40 H 4.376594 5.629820 6.699098 7.945099 8.347554 41 H 3.369990 3.807143 5.304919 6.113439 5.921612 42 H 3.851758 3.355878 4.744610 4.997130 4.305478 43 H 4.299209 3.116055 3.660000 2.935107 2.190464 44 H 4.545832 3.310574 3.933916 3.517168 2.173577 11 12 13 14 15 11 H 0.000000 12 N 2.126184 0.000000 13 C 3.208548 1.453298 0.000000 14 C 3.885393 2.496305 1.542379 0.000000 15 H 4.698502 3.057008 2.186464 1.094519 0.000000 16 H 4.536301 3.346501 2.145930 1.096599 1.760165 17 H 4.077796 2.063893 1.098172 2.166682 2.329817 18 H 3.353329 2.133873 1.106029 2.170643 3.000930 19 C 2.513096 1.444684 2.419069 3.796690 4.293176 20 H 3.591977 2.093759 2.645770 4.066499 4.344841 21 H 2.605362 2.145775 2.783627 4.230835 4.900212 22 H 2.499084 2.099041 3.366864 4.587532 5.032567 23 C 2.847829 3.892067 4.310462 3.884358 4.675453 24 C 4.268768 5.024309 5.059877 4.260351 5.006112 25 C 5.015332 5.220796 5.075865 3.907091 4.366885 26 C 4.772069 4.356235 3.931017 2.557562 2.890273 27 H 5.347075 4.817078 4.087309 2.678802 3.048628 28 O 5.686191 4.954903 4.556855 3.101674 2.895163 29 O 6.055338 6.277260 6.173786 4.926245 5.213944 30 H 4.417940 5.105261 4.924095 4.198605 5.062161 31 H 4.975069 5.978301 6.117980 5.344760 6.059237 32 H 3.189086 4.169101 4.783893 4.308086 4.910521 33 H 2.693629 4.256792 4.817796 4.671305 5.550384 34 O 2.630984 2.996532 2.812137 2.782941 3.862040 35 H 2.212754 2.977369 3.044141 3.444516 4.518525 36 O 7.406153 6.600572 6.552077 5.346655 4.749194 37 C 8.453049 7.669543 7.744006 6.640214 5.985301 38 H 8.573823 7.616049 7.730916 6.766534 6.011617 39 H 8.489881 7.955712 8.193617 7.145656 6.610695 40 H 9.368587 8.542715 8.487664 7.284328 6.591423 41 H 6.824846 6.213613 6.723062 6.036232 5.545231 42 H 4.998181 4.725912 5.683520 5.502093 5.334958 43 H 2.403743 3.380169 4.564734 4.681550 5.144711 44 H 2.570688 2.572141 3.928600 4.414809 4.687691 16 17 18 19 20 16 H 0.000000 17 H 2.698748 0.000000 18 H 2.270143 1.762796 0.000000 19 C 4.525355 2.602707 2.730676 0.000000 20 H 4.775833 2.349061 3.034924 1.097262 0.000000 21 H 4.746981 3.072565 2.635157 1.111527 1.780004 22 H 5.412543 3.579630 3.756498 1.096325 1.766115 23 C 4.270143 5.361586 4.498641 4.988151 5.921080 24 C 4.321967 6.099940 5.137066 6.230901 7.087566 25 C 3.987888 5.981013 5.370115 6.591104 7.292257 26 C 2.645979 4.706550 4.337389 5.784736 6.313541 27 H 2.306995 4.807753 4.290110 6.193648 6.657165 28 O 3.369387 5.092942 5.197515 6.391060 6.762095 29 O 5.020898 7.022067 6.537663 7.660977 8.341468 30 H 4.014505 5.972954 4.777628 6.244955 7.080012 31 H 5.404870 7.166367 6.177688 7.126129 8.032702 32 H 4.872973 5.751617 5.177674 5.267619 6.169034 33 H 5.012046 5.887449 4.840356 5.104741 6.130975 34 O 2.799569 3.891124 2.491659 3.955553 4.768139 35 H 3.535751 4.075230 2.567079 3.608262 4.505923 36 O 5.902987 6.828312 7.449208 7.896278 8.119955 37 C 7.258160 7.943420 8.697582 8.877043 9.050620 38 H 7.466336 7.795663 8.747488 8.718609 8.780030 39 H 7.811551 8.486332 9.136955 9.138821 9.406664 40 H 7.786125 8.665955 9.403272 9.788220 9.936296 41 H 6.936710 6.945620 7.747887 7.210062 7.438275 42 H 6.546258 5.999357 6.649451 5.444363 5.815913 43 H 5.560527 5.315265 5.145857 4.056699 4.926735 44 H 5.431453 4.372821 4.677282 2.930774 3.569363 21 22 23 24 25 21 H 0.000000 22 H 1.781932 0.000000 23 C 5.174017 5.146645 0.000000 24 C 6.356220 6.539920 1.549651 0.000000 25 C 6.910530 6.959177 2.487138 1.518559 0.000000 26 C 6.185727 6.310306 3.003955 2.573310 1.542620 27 H 6.470679 6.858990 3.701290 3.021519 2.159878 28 O 6.982529 6.857941 4.102270 3.789793 2.453812 29 O 8.045342 7.960833 3.423191 2.405991 1.211745 30 H 6.208951 6.690534 2.164268 1.097138 2.169168 31 H 7.224648 7.336105 2.196151 1.093518 2.139621 32 H 5.633340 5.253750 1.095977 2.170125 2.672235 33 H 5.113888 5.163221 1.097416 2.184615 3.444330 34 O 3.810024 4.563712 2.392787 2.883133 3.611635 35 H 3.250245 4.153766 2.801474 3.542255 4.456007 36 O 8.745931 8.094267 6.063447 6.018650 4.687712 37 C 9.797279 8.961767 7.213872 7.247157 5.961563 38 H 9.702339 8.770406 7.685035 7.887565 6.662787 39 H 10.052321 9.112860 7.149842 7.227181 6.042993 40 H 10.683297 9.936830 7.972893 7.831657 6.452408 41 H 8.201062 7.047828 6.205900 6.771659 5.885386 42 H 6.415575 5.024163 5.158735 6.220154 5.855554 43 H 4.631805 3.639765 2.844889 4.302394 4.693665 44 H 3.788131 2.376365 4.101988 5.531957 5.720084 26 27 28 29 30 26 C 0.000000 27 H 1.095978 0.000000 28 O 1.452556 2.064917 0.000000 29 O 2.418417 2.973458 2.741746 0.000000 30 H 2.839839 2.904528 4.228280 3.136663 0.000000 31 H 3.500280 3.939608 4.562928 2.536827 1.782382 32 H 3.275627 4.183600 4.040602 3.324792 3.064605 33 H 4.044796 4.633416 5.194753 4.316940 2.544213 34 O 3.255055 3.365236 4.564490 4.816317 2.462051 35 H 4.184567 4.329415 5.455754 5.640419 3.130564 36 O 4.207610 4.913810 2.856956 4.380775 6.745412 37 C 5.598386 6.327526 4.271255 5.531487 8.045492 38 H 6.127123 6.857317 4.804669 6.378346 8.659504 39 H 5.932550 6.763260 4.742568 5.512465 8.124233 40 H 6.104035 6.706859 4.717521 5.903491 8.583753 41 H 5.544002 6.507569 4.607532 5.797481 7.647925 42 H 5.570786 6.598574 5.206964 6.147056 7.049711 43 H 4.748988 5.685116 5.226510 5.366608 4.987246 44 H 5.307437 6.156811 5.594799 6.485510 6.055025 31 32 33 34 35 31 H 0.000000 32 H 2.548165 0.000000 33 H 2.495018 1.763457 0.000000 34 O 3.830689 3.360916 2.624202 0.000000 35 H 4.362887 3.737294 2.677531 0.965692 0.000000 36 O 6.522088 5.510824 7.115181 7.062196 7.839230 37 C 7.654702 6.531303 8.220462 8.363918 9.097016 38 H 8.377966 7.000060 8.673039 8.689906 9.370394 39 H 7.503016 6.348222 8.091499 8.578409 9.268907 40 H 8.204933 7.347835 9.005035 9.062785 9.849397 41 H 7.223423 5.368524 7.054053 7.482246 8.006994 42 H 6.712911 4.324393 5.746128 6.390618 6.654609 43 H 4.761516 2.262526 3.016200 4.179785 4.188469 44 H 6.197145 3.734299 4.362665 4.628828 4.564121 36 37 38 39 40 36 O 0.000000 37 C 1.416463 0.000000 38 H 2.088506 1.098387 0.000000 39 H 2.086352 1.098517 1.795316 0.000000 40 H 2.014513 1.093078 1.783027 1.784058 0.000000 41 H 2.745165 2.553479 2.336896 2.372063 3.638600 42 H 4.606799 4.882369 4.689824 4.664496 5.973755 43 H 6.118174 6.909385 7.051268 6.710423 7.906554 44 H 6.311640 7.040563 6.922391 7.018260 8.074784 41 42 43 44 41 H 0.000000 42 H 2.439096 0.000000 43 H 4.998136 3.045007 0.000000 44 H 4.942715 2.769612 1.753945 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.182674 -1.475184 -1.607577 2 6 0 0.188769 -1.373243 -0.966100 3 6 0 1.316640 -2.097847 -1.342565 4 6 0 2.569828 -1.820729 -0.784938 5 6 0 2.760607 -0.786138 0.136512 6 6 0 1.622940 -0.062657 0.503604 7 6 0 0.383084 -0.405001 0.005632 8 6 0 -0.648017 0.506761 0.643167 9 6 0 -1.785555 0.711047 -0.372653 10 6 0 -2.247858 -0.729559 -0.760526 11 1 0 -3.155811 -0.598996 -1.384435 12 7 0 -2.541218 -1.554762 0.412630 13 6 0 -2.491145 -0.952907 1.734499 14 6 0 -1.231356 -0.090104 1.952297 15 1 0 -0.446509 -0.665072 2.453694 16 1 0 -1.504130 0.731381 2.625562 17 1 0 -2.495793 -1.773389 2.464408 18 1 0 -3.387339 -0.341953 1.951002 19 6 0 -3.660990 -2.450678 0.237823 20 1 0 -3.656973 -3.218484 1.021686 21 1 0 -4.647716 -1.940503 0.277640 22 1 0 -3.594220 -2.969490 -0.725662 23 6 0 -1.321978 1.572975 -1.556862 24 6 0 -0.762969 2.918054 -1.028004 25 6 0 0.506943 2.632334 -0.245886 26 6 0 0.314717 1.688919 0.959392 27 1 0 0.002849 2.284044 1.825262 28 8 0 1.576447 1.054692 1.299558 29 8 0 1.592780 3.067330 -0.562213 30 1 0 -1.523057 3.383433 -0.388160 31 1 0 -0.526965 3.599019 -1.850421 32 1 0 -0.543836 1.067420 -2.140021 33 1 0 -2.164327 1.756323 -2.235944 34 8 0 -2.855987 1.421932 0.273284 35 1 0 -3.689717 1.139314 -0.123681 36 8 0 3.953040 -0.406487 0.683965 37 6 0 5.114545 -1.112942 0.286225 38 1 0 5.048097 -2.179175 0.541538 39 1 0 5.303626 -1.002668 -0.790263 40 1 0 5.944473 -0.667130 0.840562 41 1 0 3.420031 -2.406374 -1.119445 42 1 0 1.236846 -2.873149 -2.101796 43 1 0 -1.150141 -1.057130 -2.627569 44 1 0 -1.484280 -2.522419 -1.723355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4319292 0.2487681 0.1986398 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2155.4555859441 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.86D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001264 0.000294 0.001378 Ang= 0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002179 -0.000484 -0.001992 Ang= -0.34 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1054.15036375 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0091 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 0.000579376 0.002214530 0.000662143 2 6 -0.001091100 -0.001209337 -0.005557050 3 6 0.004434129 0.000796986 -0.001354209 4 6 0.006710645 -0.000630704 0.000987857 5 6 -0.003916016 0.000989179 0.006465522 6 6 0.001509301 0.000365249 0.002538976 7 6 -0.002810226 -0.001551029 -0.003327487 8 6 -0.001146329 0.001028088 -0.000356573 9 6 -0.001067628 -0.000932297 0.000282144 10 6 0.001997737 0.006170265 -0.001535012 11 1 -0.000023790 -0.000931117 0.000444539 12 7 0.002087359 -0.003290216 0.002949089 13 6 -0.004866081 -0.000784476 0.000420312 14 6 -0.001444049 -0.002464116 0.000383002 15 1 0.000677004 0.000162421 -0.000446262 16 1 0.001061931 0.000185906 -0.000003197 17 1 0.000410385 0.000385536 -0.000337990 18 1 0.001065072 0.000324405 -0.000042134 19 6 0.000252677 -0.001514957 -0.003139477 20 1 -0.000453015 0.000676356 0.000486962 21 1 0.000570784 0.000244583 0.000539030 22 1 -0.000379683 0.000464741 0.000471097 23 6 0.001441977 0.002991192 0.000026869 24 6 0.002932946 0.000176319 -0.002632603 25 6 -0.001039440 0.002108982 -0.001058456 26 6 -0.000407549 -0.001127847 0.000839355 27 1 0.000822202 -0.000555194 0.000087151 28 8 -0.003194087 0.002213937 -0.000077368 29 8 -0.000473455 -0.000686704 0.000900652 30 1 0.000259139 -0.000384813 0.000586495 31 1 -0.000183885 -0.000149081 0.001149999 32 1 -0.000856218 -0.000151499 -0.000453781 33 1 -0.000794685 -0.000550342 -0.000154453 34 8 -0.001791495 -0.002925763 0.005321980 35 1 0.000987409 0.001349635 -0.004306913 36 8 -0.000021407 -0.000924840 -0.001934789 37 6 -0.000325687 0.000569071 0.001773808 38 1 0.000548579 0.000299149 -0.000473602 39 1 0.000569789 -0.000662622 -0.000298229 40 1 -0.000361033 0.000055320 -0.001009651 41 1 -0.000704245 -0.000031849 0.000434180 42 1 -0.000030550 -0.000211715 0.000654930 43 1 -0.000541832 -0.001337157 0.000749017 44 1 -0.000994957 -0.000764173 -0.000655871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006710645 RMS 0.001857839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006169979 RMS 0.000937403 Search for a local minimum. Step number 14 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 11 10 12 13 14 ITU= 0 -1 0 -1 0 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00161 0.00295 0.00605 0.00736 0.00841 Eigenvalues --- 0.00933 0.01213 0.01250 0.01502 0.01515 Eigenvalues --- 0.01826 0.02019 0.02115 0.02329 0.02450 Eigenvalues --- 0.02628 0.02747 0.02781 0.02805 0.02838 Eigenvalues --- 0.02980 0.03211 0.03532 0.03994 0.04194 Eigenvalues --- 0.04317 0.04625 0.04756 0.04882 0.05026 Eigenvalues --- 0.05167 0.05291 0.05559 0.05757 0.06165 Eigenvalues --- 0.06232 0.06616 0.06944 0.07057 0.07445 Eigenvalues --- 0.07543 0.07813 0.07835 0.08285 0.08447 Eigenvalues --- 0.08524 0.08936 0.09314 0.09436 0.09678 Eigenvalues --- 0.10029 0.10309 0.10664 0.10719 0.11350 Eigenvalues --- 0.11941 0.13129 0.13962 0.15920 0.15993 Eigenvalues --- 0.15997 0.16000 0.16008 0.16029 0.16036 Eigenvalues --- 0.16287 0.16362 0.17272 0.17906 0.18357 Eigenvalues --- 0.19583 0.21112 0.21259 0.22620 0.23700 Eigenvalues --- 0.24378 0.24592 0.25005 0.25111 0.25278 Eigenvalues --- 0.25660 0.26838 0.27046 0.27292 0.27959 Eigenvalues --- 0.28363 0.28941 0.29165 0.30200 0.30502 Eigenvalues --- 0.31752 0.31904 0.31945 0.31961 0.31973 Eigenvalues --- 0.31977 0.31985 0.32016 0.32023 0.32042 Eigenvalues --- 0.32075 0.32091 0.32114 0.32128 0.32204 Eigenvalues --- 0.32273 0.32776 0.33212 0.33384 0.33728 Eigenvalues --- 0.35851 0.36809 0.37338 0.38745 0.43201 Eigenvalues --- 0.43850 0.45804 0.46650 0.49692 0.50968 Eigenvalues --- 0.54897 0.55674 0.55885 0.59672 0.99457 Eigenvalues --- 7.79879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-9.54041996D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99578 0.00422 Iteration 1 RMS(Cart)= 0.00743952 RMS(Int)= 0.00003451 Iteration 2 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86762 -0.00057 0.00001 -0.00132 -0.00131 2.86631 R2 2.93247 -0.00036 0.00000 -0.00077 -0.00076 2.93171 R3 2.08403 -0.00160 -0.00001 -0.00068 -0.00068 2.08334 R4 2.07102 0.00015 0.00000 0.00039 0.00038 2.07140 R5 2.63132 0.00616 0.00002 0.00179 0.00181 2.63313 R6 2.61815 0.00339 0.00000 0.00199 0.00198 2.62013 R7 2.64442 0.00428 0.00001 0.00149 0.00150 2.64591 R8 2.05615 -0.00031 0.00000 -0.00005 -0.00005 2.05610 R9 2.64281 0.00617 0.00001 0.00270 0.00271 2.64552 R10 2.05078 -0.00038 0.00000 -0.00012 -0.00013 2.05066 R11 2.64053 0.00250 0.00000 0.00118 0.00118 2.64170 R12 2.58121 -0.00204 0.00001 -0.00174 -0.00173 2.57948 R13 2.60647 0.00433 0.00001 0.00186 0.00186 2.60833 R14 2.59394 0.00292 0.00003 -0.00043 -0.00039 2.59354 R15 2.86649 0.00077 0.00002 -0.00089 -0.00088 2.86561 R16 2.90773 -0.00021 0.00000 0.00058 0.00056 2.90830 R17 2.93386 0.00211 0.00000 0.00239 0.00239 2.93625 R18 2.94237 0.00047 0.00000 -0.00066 -0.00066 2.94171 R19 2.95155 0.00032 0.00001 -0.00089 -0.00088 2.95068 R20 2.90316 0.00211 -0.00001 0.00162 0.00160 2.90476 R21 2.71780 0.00047 -0.00001 0.00062 0.00061 2.71841 R22 2.09639 -0.00069 -0.00002 -0.00111 -0.00113 2.09526 R23 2.76657 0.00363 0.00005 0.00250 0.00256 2.76913 R24 2.74634 0.00215 0.00002 0.00017 0.00019 2.74653 R25 2.73006 0.00143 0.00003 0.00013 0.00015 2.73021 R26 2.91467 -0.00025 -0.00001 0.00068 0.00067 2.91535 R27 2.07524 -0.00039 -0.00001 -0.00014 -0.00014 2.07510 R28 2.09009 -0.00081 0.00000 0.00043 0.00044 2.09053 R29 2.06834 -0.00019 0.00000 -0.00012 -0.00012 2.06822 R30 2.07227 -0.00104 0.00000 -0.00060 -0.00060 2.07168 R31 2.07352 -0.00059 0.00000 -0.00016 -0.00017 2.07336 R32 2.10048 -0.00075 -0.00001 -0.00039 -0.00040 2.10009 R33 2.07175 -0.00038 0.00000 -0.00008 -0.00009 2.07166 R34 2.92842 -0.00146 -0.00001 -0.00120 -0.00121 2.92720 R35 2.07110 -0.00098 -0.00001 -0.00019 -0.00020 2.07090 R36 2.07382 -0.00004 0.00000 -0.00021 -0.00021 2.07360 R37 2.86966 0.00002 0.00001 -0.00108 -0.00106 2.86860 R38 2.07329 -0.00034 0.00000 0.00013 0.00013 2.07342 R39 2.06645 -0.00021 0.00000 -0.00019 -0.00019 2.06626 R40 2.91513 0.00145 0.00000 0.00129 0.00129 2.91642 R41 2.28987 0.00013 0.00001 -0.00029 -0.00028 2.28958 R42 2.07110 -0.00067 0.00000 -0.00044 -0.00045 2.07065 R43 2.74493 -0.00052 -0.00003 0.00191 0.00188 2.74681 R44 1.82489 0.00422 0.00000 0.00146 0.00146 1.82636 R45 2.67673 0.00036 -0.00001 0.00071 0.00070 2.67743 R46 2.07565 0.00007 0.00000 0.00019 0.00019 2.07584 R47 2.07590 -0.00010 0.00000 0.00009 0.00009 2.07598 R48 2.06562 -0.00084 0.00000 -0.00054 -0.00054 2.06508 A1 1.93621 0.00047 0.00001 -0.00024 -0.00024 1.93598 A2 1.91649 -0.00009 0.00000 -0.00049 -0.00049 1.91600 A3 1.93646 0.00031 -0.00001 0.00208 0.00207 1.93853 A4 1.92086 -0.00016 0.00000 0.00035 0.00035 1.92122 A5 1.90488 -0.00095 -0.00002 -0.00200 -0.00201 1.90286 A6 1.84693 0.00041 0.00001 0.00033 0.00034 1.84727 A7 2.19297 0.00108 0.00000 0.00113 0.00113 2.19410 A8 2.06031 -0.00101 0.00000 -0.00133 -0.00133 2.05898 A9 2.02606 -0.00009 0.00000 -0.00009 -0.00009 2.02597 A10 2.11134 -0.00008 0.00000 0.00025 0.00025 2.11159 A11 2.09446 0.00063 0.00000 0.00092 0.00092 2.09538 A12 2.07697 -0.00055 0.00000 -0.00110 -0.00110 2.07587 A13 2.13083 -0.00062 0.00000 -0.00015 -0.00016 2.13068 A14 2.06224 0.00105 0.00001 0.00117 0.00118 2.06342 A15 2.08914 -0.00044 0.00000 -0.00100 -0.00100 2.08813 A16 2.03204 0.00000 0.00000 -0.00043 -0.00043 2.03161 A17 2.20035 -0.00020 0.00000 0.00006 0.00006 2.20041 A18 2.05056 0.00021 0.00000 0.00036 0.00036 2.05092 A19 2.10426 0.00087 0.00000 0.00054 0.00054 2.10480 A20 2.21603 0.00055 0.00001 -0.00102 -0.00100 2.21503 A21 1.96162 -0.00141 -0.00001 0.00057 0.00055 1.96217 A22 2.15646 -0.00013 0.00000 -0.00056 -0.00055 2.15591 A23 2.23892 0.00036 0.00000 0.00072 0.00071 2.23963 A24 1.88610 -0.00023 0.00000 -0.00024 -0.00024 1.88586 A25 1.88059 -0.00028 0.00000 0.00179 0.00179 1.88237 A26 1.95921 -0.00006 -0.00003 0.00027 0.00024 1.95945 A27 1.69252 0.00046 0.00001 0.00111 0.00112 1.69363 A28 1.90704 0.00033 0.00002 -0.00101 -0.00100 1.90604 A29 2.08333 -0.00038 0.00001 -0.00186 -0.00185 2.08148 A30 1.93152 -0.00008 0.00000 0.00013 0.00013 1.93165 A31 1.83414 0.00020 0.00000 -0.00030 -0.00030 1.83384 A32 1.93938 0.00054 0.00001 0.00201 0.00202 1.94139 A33 1.89585 -0.00081 0.00005 0.00124 0.00129 1.89713 A34 1.99915 -0.00101 -0.00001 -0.00208 -0.00209 1.99706 A35 1.92531 0.00040 0.00001 0.00010 0.00011 1.92543 A36 1.86865 0.00065 -0.00005 -0.00077 -0.00082 1.86783 A37 1.95580 0.00094 0.00001 0.00235 0.00236 1.95816 A38 1.88742 -0.00006 0.00003 0.00128 0.00130 1.88872 A39 1.87981 -0.00030 -0.00002 -0.00129 -0.00130 1.87851 A40 1.84768 0.00016 0.00000 0.00133 0.00132 1.84900 A41 1.96081 -0.00067 0.00000 -0.00249 -0.00249 1.95832 A42 1.93158 -0.00004 -0.00002 -0.00103 -0.00104 1.93054 A43 2.08120 -0.00001 -0.00005 0.00453 0.00447 2.08567 A44 1.99096 -0.00060 -0.00004 0.00003 -0.00002 1.99093 A45 1.97532 0.00028 -0.00003 0.00081 0.00077 1.97609 A46 1.96952 -0.00050 -0.00002 0.00048 0.00044 1.96996 A47 1.87024 -0.00038 0.00000 -0.00169 -0.00168 1.86856 A48 1.95939 -0.00009 0.00002 0.00094 0.00096 1.96035 A49 1.90450 0.00047 0.00000 0.00090 0.00091 1.90541 A50 1.90200 0.00045 0.00003 0.00081 0.00084 1.90284 A51 1.85373 0.00009 -0.00003 -0.00161 -0.00164 1.85209 A52 1.98546 0.00015 0.00000 -0.00008 -0.00010 1.98536 A53 1.89527 0.00003 0.00000 -0.00046 -0.00045 1.89482 A54 1.89987 -0.00039 0.00003 -0.00234 -0.00230 1.89757 A55 1.93533 -0.00008 -0.00003 0.00075 0.00072 1.93606 A56 1.87820 0.00004 0.00002 0.00058 0.00060 1.87879 A57 1.86569 0.00024 -0.00001 0.00161 0.00159 1.86729 A58 1.92268 -0.00075 -0.00001 -0.00056 -0.00057 1.92211 A59 1.98133 0.00003 0.00000 0.00029 0.00029 1.98162 A60 1.93115 -0.00072 -0.00001 -0.00066 -0.00067 1.93048 A61 1.87427 0.00046 0.00001 0.00038 0.00040 1.87466 A62 1.87178 0.00083 0.00001 0.00103 0.00104 1.87282 A63 1.87837 0.00025 0.00001 -0.00041 -0.00040 1.87797 A64 1.91004 -0.00042 0.00002 -0.00044 -0.00043 1.90961 A65 1.94507 -0.00010 0.00000 -0.00140 -0.00139 1.94368 A66 1.91676 0.00005 -0.00001 -0.00141 -0.00142 1.91534 A67 1.90271 0.00026 0.00000 0.00096 0.00095 1.90367 A68 1.92096 0.00007 0.00000 0.00009 0.00009 1.92105 A69 1.86794 0.00016 -0.00001 0.00227 0.00226 1.87020 A70 1.89033 0.00095 0.00007 -0.00231 -0.00223 1.88810 A71 1.89367 -0.00034 0.00003 -0.00293 -0.00291 1.89076 A72 1.94090 0.00067 0.00000 0.00398 0.00398 1.94488 A73 1.93777 -0.00100 -0.00004 -0.00147 -0.00152 1.93625 A74 1.90079 -0.00058 -0.00003 0.00056 0.00052 1.90131 A75 1.90073 0.00029 -0.00003 0.00216 0.00214 1.90287 A76 1.99684 0.00009 0.00005 -0.00085 -0.00084 1.99599 A77 2.15002 0.00119 -0.00002 0.00244 0.00232 2.15234 A78 2.13550 -0.00129 -0.00002 -0.00071 -0.00083 2.13468 A79 1.96350 0.00001 0.00002 -0.00113 -0.00110 1.96240 A80 1.97880 -0.00061 0.00000 -0.00098 -0.00098 1.97783 A81 1.82672 0.00087 0.00001 0.00091 0.00091 1.82763 A82 1.89721 0.00048 -0.00003 0.00338 0.00335 1.90056 A83 1.91959 -0.00046 0.00001 -0.00280 -0.00279 1.91679 A84 1.87470 -0.00031 -0.00001 0.00040 0.00040 1.87510 A85 1.82249 0.00048 0.00001 0.00035 0.00036 1.82285 A86 1.88946 -0.00104 0.00001 -0.00145 -0.00144 1.88802 A87 2.05408 0.00020 0.00000 0.00063 0.00063 2.05471 A88 1.94902 0.00015 0.00000 -0.00044 -0.00044 1.94858 A89 1.94576 0.00046 0.00001 0.00000 0.00000 1.94577 A90 1.85124 -0.00078 0.00000 -0.00083 -0.00083 1.85041 A91 1.91308 -0.00092 -0.00001 -0.00159 -0.00160 1.91148 A92 1.90071 0.00064 0.00000 0.00167 0.00166 1.90237 A93 1.90216 0.00050 0.00000 0.00135 0.00135 1.90351 D1 2.95201 0.00032 0.00005 -0.00128 -0.00123 2.95078 D2 -0.28781 0.00009 0.00005 -0.00496 -0.00491 -0.29271 D3 -1.20402 0.00036 0.00006 -0.00134 -0.00128 -1.20530 D4 1.83934 0.00013 0.00006 -0.00501 -0.00495 1.83439 D5 0.83152 0.00100 0.00007 0.00000 0.00007 0.83160 D6 -2.40830 0.00076 0.00007 -0.00367 -0.00360 -2.41190 D7 0.85405 -0.00017 -0.00005 0.00316 0.00311 0.85716 D8 2.88396 0.00052 -0.00003 0.00689 0.00686 2.89082 D9 -1.31112 0.00028 -0.00004 0.00566 0.00562 -1.30550 D10 -1.27054 -0.00025 -0.00006 0.00371 0.00364 -1.26690 D11 0.75937 0.00044 -0.00004 0.00744 0.00740 0.76677 D12 2.84747 0.00019 -0.00006 0.00621 0.00616 2.85363 D13 2.99297 -0.00011 -0.00007 0.00426 0.00419 2.99716 D14 -1.26031 0.00058 -0.00005 0.00800 0.00795 -1.25236 D15 0.82780 0.00033 -0.00006 0.00676 0.00670 0.83450 D16 3.01519 -0.00034 0.00001 -0.00246 -0.00245 3.01274 D17 -0.09500 -0.00041 0.00001 -0.00532 -0.00531 -0.10031 D18 -0.02988 -0.00006 0.00001 0.00122 0.00123 -0.02866 D19 -3.14007 -0.00014 0.00001 -0.00164 -0.00163 3.14148 D20 -2.94842 0.00053 -0.00002 0.00603 0.00601 -2.94241 D21 0.12287 0.00036 -0.00002 0.00418 0.00416 0.12703 D22 0.10432 0.00039 -0.00002 0.00278 0.00276 0.10709 D23 -3.10757 0.00022 -0.00002 0.00093 0.00091 -3.10665 D24 -0.03599 -0.00022 -0.00001 -0.00225 -0.00226 -0.03825 D25 -3.13001 -0.00009 0.00000 -0.00272 -0.00272 -3.13273 D26 3.07451 -0.00013 -0.00001 0.00062 0.00061 3.07512 D27 -0.01951 0.00000 0.00000 0.00015 0.00015 -0.01936 D28 0.03081 0.00018 0.00002 -0.00070 -0.00068 0.03013 D29 -3.08661 0.00008 0.00000 -0.00025 -0.00024 -3.08685 D30 3.12411 0.00009 0.00001 -0.00016 -0.00015 3.12396 D31 0.00670 -0.00001 -0.00001 0.00029 0.00028 0.00698 D32 0.04027 0.00016 -0.00003 0.00461 0.00459 0.04486 D33 -3.04268 0.00016 -0.00001 0.00246 0.00245 -3.04023 D34 -3.12336 0.00025 -0.00001 0.00420 0.00419 -3.11917 D35 0.07688 0.00025 0.00001 0.00204 0.00205 0.07893 D36 0.00566 0.00015 0.00004 -0.00155 -0.00150 0.00416 D37 -3.11152 0.00005 0.00003 -0.00108 -0.00106 -3.11258 D38 -0.11261 -0.00050 0.00003 -0.00591 -0.00589 -0.11850 D39 3.08701 -0.00038 0.00003 -0.00442 -0.00440 3.08261 D40 2.97831 -0.00045 0.00001 -0.00410 -0.00408 2.97423 D41 -0.10525 -0.00033 0.00002 -0.00261 -0.00260 -0.10785 D42 2.77366 0.00057 -0.00002 0.00673 0.00671 2.78037 D43 -0.31332 0.00051 0.00000 0.00472 0.00471 -0.30861 D44 -0.48096 -0.00023 -0.00001 0.00059 0.00058 -0.48038 D45 1.61957 -0.00004 -0.00001 0.00068 0.00067 1.62024 D46 -2.64360 0.00009 -0.00002 0.00148 0.00146 -2.64214 D47 2.59902 -0.00038 -0.00001 -0.00105 -0.00106 2.59796 D48 -1.58363 -0.00019 -0.00001 -0.00096 -0.00097 -1.58461 D49 0.43638 -0.00006 -0.00002 -0.00016 -0.00018 0.43620 D50 0.94727 -0.00057 0.00001 -0.00480 -0.00478 0.94249 D51 -1.22432 0.00021 0.00002 -0.00325 -0.00323 -1.22755 D52 3.00765 -0.00040 0.00005 -0.00424 -0.00418 3.00347 D53 -1.18581 -0.00053 0.00004 -0.00562 -0.00557 -1.19139 D54 2.92578 0.00026 0.00005 -0.00407 -0.00402 2.92176 D55 0.87457 -0.00035 0.00008 -0.00506 -0.00498 0.86959 D56 2.85056 -0.00040 0.00002 -0.00312 -0.00310 2.84746 D57 0.67897 0.00039 0.00003 -0.00157 -0.00154 0.67743 D58 -1.37224 -0.00022 0.00006 -0.00256 -0.00250 -1.37474 D59 -1.57911 -0.00003 -0.00011 0.00786 0.00776 -1.57135 D60 0.58491 -0.00001 -0.00015 0.00843 0.00828 0.59320 D61 2.61007 0.00009 -0.00015 0.00883 0.00868 2.61876 D62 0.50603 -0.00021 -0.00012 0.00959 0.00948 0.51551 D63 2.67005 -0.00018 -0.00016 0.01017 0.01000 2.68005 D64 -1.58797 -0.00009 -0.00016 0.01056 0.01040 -1.57757 D65 2.83426 -0.00051 -0.00010 0.00632 0.00622 2.84049 D66 -1.28490 -0.00049 -0.00014 0.00689 0.00675 -1.27815 D67 0.74026 -0.00039 -0.00014 0.00729 0.00715 0.74741 D68 1.47035 -0.00026 0.00005 -0.00068 -0.00064 1.46972 D69 -2.65107 -0.00009 0.00002 0.00220 0.00222 -2.64885 D70 -0.61341 -0.00024 0.00002 0.00274 0.00276 -0.61065 D71 -0.53526 -0.00007 0.00004 -0.00286 -0.00282 -0.53809 D72 1.62649 0.00010 0.00002 0.00001 0.00003 1.62653 D73 -2.61902 -0.00005 0.00001 0.00056 0.00057 -2.61845 D74 -2.77086 -0.00013 0.00001 0.00020 0.00022 -2.77064 D75 -0.60910 0.00004 -0.00001 0.00308 0.00307 -0.60603 D76 1.42857 -0.00011 -0.00002 0.00362 0.00361 1.43218 D77 -1.21864 0.00022 0.00002 0.00269 0.00271 -1.21593 D78 3.01078 -0.00030 -0.00002 -0.00091 -0.00094 3.00984 D79 0.90060 0.00003 0.00000 0.00092 0.00092 0.90152 D80 0.91468 0.00043 0.00002 0.00374 0.00376 0.91844 D81 -1.13909 -0.00010 -0.00001 0.00014 0.00012 -1.13897 D82 3.03392 0.00024 0.00001 0.00197 0.00197 3.03590 D83 3.02420 0.00087 -0.00005 0.00135 0.00131 3.02550 D84 0.97043 0.00034 -0.00008 -0.00225 -0.00234 0.96809 D85 -1.13975 0.00068 -0.00006 -0.00042 -0.00048 -1.14023 D86 -0.97088 0.00007 0.00001 0.00186 0.00188 -0.96901 D87 1.13493 0.00005 0.00002 0.00187 0.00189 1.13682 D88 -3.08140 0.00022 0.00000 0.00292 0.00292 -3.07848 D89 -3.04590 0.00012 0.00001 0.00222 0.00223 -3.04367 D90 -0.94009 0.00009 0.00002 0.00222 0.00225 -0.93784 D91 1.12676 0.00026 0.00000 0.00327 0.00328 1.13004 D92 1.09680 -0.00022 0.00004 0.00402 0.00406 1.10086 D93 -3.08058 -0.00024 0.00005 0.00403 0.00408 -3.07650 D94 -1.01373 -0.00007 0.00003 0.00507 0.00511 -1.00862 D95 -2.59912 -0.00084 0.00073 0.02192 0.02265 -2.57647 D96 -0.59747 -0.00084 0.00077 0.02232 0.02308 -0.57438 D97 1.58832 -0.00141 0.00073 0.01929 0.02001 1.60833 D98 2.25171 0.00078 0.00002 -0.00181 -0.00179 2.24991 D99 -1.62137 0.00044 -0.00013 0.00547 0.00534 -1.61603 D100 0.08957 0.00024 0.00002 -0.00223 -0.00221 0.08735 D101 2.49968 -0.00010 -0.00013 0.00504 0.00492 2.50460 D102 -1.97164 0.00050 0.00003 -0.00161 -0.00158 -1.97322 D103 0.43847 0.00016 -0.00012 0.00567 0.00555 0.44402 D104 -0.80817 -0.00033 -0.00010 0.00780 0.00771 -0.80046 D105 -2.90493 -0.00036 -0.00009 0.00752 0.00744 -2.89748 D106 1.34951 -0.00019 -0.00007 0.00998 0.00993 1.35944 D107 3.05881 0.00034 0.00005 0.00091 0.00096 3.05977 D108 0.96205 0.00031 0.00006 0.00063 0.00070 0.96274 D109 -1.06670 0.00048 0.00009 0.00309 0.00318 -1.06352 D110 2.86952 0.00033 0.00013 -0.00475 -0.00462 2.86490 D111 -1.31117 0.00040 0.00013 -0.00446 -0.00432 -1.31549 D112 0.80281 0.00021 0.00013 -0.00527 -0.00513 0.79768 D113 -0.95880 -0.00008 -0.00002 0.00369 0.00367 -0.95514 D114 1.14370 -0.00001 -0.00001 0.00398 0.00396 1.14766 D115 -3.02551 -0.00020 -0.00001 0.00317 0.00315 -3.02236 D116 0.47202 0.00047 0.00016 -0.01231 -0.01214 0.45988 D117 -1.67016 0.00038 0.00019 -0.01222 -0.01203 -1.68219 D118 2.57824 0.00010 0.00021 -0.01490 -0.01469 2.56354 D119 2.54900 0.00000 0.00015 -0.01352 -0.01337 2.53563 D120 0.40682 -0.00009 0.00018 -0.01343 -0.01325 0.39356 D121 -1.62797 -0.00037 0.00020 -0.01612 -0.01592 -1.64389 D122 -1.71706 0.00061 0.00013 -0.01449 -0.01436 -1.73142 D123 2.42395 0.00052 0.00016 -0.01441 -0.01425 2.40970 D124 0.38916 0.00025 0.00018 -0.01709 -0.01691 0.37225 D125 1.16336 -0.00074 -0.00011 0.00085 0.00075 1.16412 D126 -0.94171 0.00010 -0.00012 0.00568 0.00556 -0.93615 D127 -3.03180 -0.00045 -0.00010 0.00247 0.00237 -3.02942 D128 -0.96803 -0.00052 -0.00012 0.00225 0.00213 -0.96590 D129 -3.07311 0.00032 -0.00013 0.00708 0.00694 -3.06617 D130 1.11999 -0.00023 -0.00012 0.00386 0.00375 1.12374 D131 -3.01185 -0.00090 -0.00011 -0.00112 -0.00122 -3.01307 D132 1.16626 -0.00006 -0.00011 0.00371 0.00359 1.16985 D133 -0.92382 -0.00061 -0.00010 0.00050 0.00040 -0.92342 D134 -1.03823 0.00056 0.00019 -0.00719 -0.00701 -1.04524 D135 2.06063 0.00048 0.00031 0.01568 0.01601 2.07664 D136 1.03921 0.00015 0.00024 -0.01308 -0.01284 1.02636 D137 -2.14512 0.00008 0.00037 0.00979 0.01018 -2.13494 D138 3.13193 -0.00048 0.00016 -0.01096 -0.01081 3.12112 D139 -0.05240 -0.00056 0.00029 0.01191 0.01221 -0.04019 D140 0.71187 -0.00076 -0.00016 0.00815 0.00799 0.71986 D141 -1.49450 -0.00034 -0.00014 0.00766 0.00751 -1.48699 D142 2.74070 0.00002 -0.00013 0.00680 0.00667 2.74737 D143 -2.38739 -0.00075 -0.00028 -0.01459 -0.01485 -2.40224 D144 1.68943 -0.00033 -0.00027 -0.01508 -0.01534 1.67409 D145 -0.35855 0.00003 -0.00025 -0.01595 -0.01618 -0.37473 D146 0.59126 -0.00011 -0.00001 -0.00466 -0.00467 0.58659 D147 -1.52180 -0.00038 -0.00004 -0.00238 -0.00242 -1.52423 D148 2.69945 -0.00053 -0.00001 -0.00512 -0.00513 2.69431 D149 -1.06172 0.00024 -0.00005 0.00183 0.00178 -1.05994 D150 1.08491 -0.00051 -0.00005 -0.00056 -0.00061 1.08429 D151 -3.13001 -0.00014 -0.00005 0.00056 0.00051 -3.12949 Item Value Threshold Converged? Maximum Force 0.006170 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.040422 0.001800 NO RMS Displacement 0.007438 0.001200 NO Predicted change in Energy=-3.269874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006020 0.102083 -0.049181 2 6 0 0.051824 0.022023 1.464387 3 6 0 1.213258 -0.001288 2.233845 4 6 0 1.154304 0.077588 3.630535 5 6 0 -0.056911 0.227923 4.316260 6 6 0 -1.214775 0.258208 3.533546 7 6 0 -1.142455 0.090951 2.165360 8 6 0 -2.556163 0.089406 1.616775 9 6 0 -2.511854 0.681125 0.196762 10 6 0 -1.444524 -0.167751 -0.563688 11 1 0 -1.499327 0.152814 -1.623684 12 7 0 -1.695243 -1.606723 -0.446311 13 6 0 -2.898273 -2.071256 0.223988 14 6 0 -3.162726 -1.339828 1.556322 15 1 0 -2.778169 -1.917648 2.402532 16 1 0 -4.248926 -1.266875 1.685498 17 1 0 -2.763578 -3.143007 0.421527 18 1 0 -3.795603 -1.987639 -0.417588 19 6 0 -1.381285 -2.358840 -1.639248 20 1 0 -1.318378 -3.428933 -1.405302 21 1 0 -2.132136 -2.239244 -2.449770 22 1 0 -0.407811 -2.055271 -2.041763 23 6 0 -2.217568 2.189433 0.231104 24 6 0 -3.263880 2.897854 1.127095 25 6 0 -3.052616 2.436148 2.557661 26 6 0 -3.207215 0.914665 2.764967 27 1 0 -4.267233 0.683348 2.918284 28 8 0 -2.494339 0.505559 3.963821 29 8 0 -2.765428 3.187292 3.463898 30 1 0 -4.264979 2.624654 0.770685 31 1 0 -3.155038 3.985040 1.085365 32 1 0 -1.214528 2.391650 0.623476 33 1 0 -2.255320 2.597693 -0.786724 34 8 0 -3.805347 0.518264 -0.411262 35 1 0 -3.678266 0.391592 -1.360926 36 8 0 -0.203992 0.373345 5.665502 37 6 0 0.969361 0.379459 6.459624 38 1 0 1.527186 -0.562169 6.365588 39 1 0 1.625369 1.222054 6.201697 40 1 0 0.633333 0.492165 7.493344 41 1 0 2.086924 0.063949 4.185160 42 1 0 2.186404 -0.054923 1.750167 43 1 0 0.335369 1.095600 -0.383530 44 1 0 0.679057 -0.619898 -0.508451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516788 0.000000 3 C 2.590276 1.393391 0.000000 4 C 3.858402 2.431203 1.400157 0.000000 5 C 4.367551 2.861363 2.449963 1.399951 0.000000 6 C 3.784362 2.437514 2.766208 2.377934 1.397929 7 C 2.489137 1.386512 2.358513 2.724339 2.413201 8 C 3.046113 2.613304 3.820672 4.221722 3.681394 9 C 2.583599 2.934916 4.300216 5.059226 4.816887 10 C 1.551393 2.527481 3.862344 4.940203 5.088803 11 H 2.170622 3.458231 4.718305 5.886785 6.113031 12 N 2.435407 3.058730 4.268494 5.251429 5.360237 13 C 3.628106 3.824066 5.022846 5.713622 5.486916 14 C 3.823812 3.492337 4.626009 4.994815 4.440854 15 H 4.216043 3.556867 4.430845 4.577479 3.958671 16 H 4.783870 4.495175 5.633635 5.897936 5.169943 17 H 4.284426 4.362506 5.382390 6.001647 5.818776 18 H 4.343225 4.731096 6.005363 6.719676 6.426185 19 C 3.236635 4.165917 5.224037 6.335299 6.626718 20 H 4.003676 4.692725 5.603688 6.615853 6.906531 21 H 3.970517 5.020323 6.175464 7.289617 7.494840 22 H 2.964117 4.101159 5.012737 6.258135 6.764655 23 C 3.053938 3.371764 4.536607 5.233121 5.020405 24 C 4.451249 4.402052 5.447448 5.808741 5.252043 25 C 4.639530 4.081763 4.923783 4.940855 4.116209 26 C 4.339052 3.620725 4.545508 4.524683 3.578063 27 H 5.225099 4.604934 5.565336 5.501574 4.459659 28 O 4.739062 3.600544 4.122619 3.688745 2.478376 29 O 5.429050 4.685497 5.244999 5.006229 4.101274 30 H 5.017398 5.088192 6.248799 6.635881 6.001938 31 H 5.126487 5.112056 6.024270 6.349528 5.844057 32 H 2.674898 2.815299 3.770091 4.473104 4.433785 33 H 3.439680 4.126075 5.282952 6.122798 6.040634 34 O 3.839167 4.317648 5.696747 6.413148 6.040243 35 H 3.910228 4.693884 6.083070 6.954640 6.735833 36 O 5.724542 4.223533 3.731650 2.464453 1.365003 37 C 6.587325 5.091367 4.249901 2.851153 2.381220 38 H 6.628816 5.151673 4.181439 2.833521 2.708016 39 H 6.556618 5.134026 4.172559 2.853520 2.715371 40 H 7.579618 6.075154 5.314333 3.919767 3.261920 41 H 4.723506 3.397940 2.138967 1.085161 2.154091 42 H 2.840603 2.155000 1.088042 2.149086 3.420131 43 H 1.102457 2.155867 2.970607 4.221342 4.795287 44 H 1.096136 2.167389 2.861510 4.224163 4.953614 6 7 8 9 10 6 C 0.000000 7 C 1.380268 0.000000 8 C 2.345598 1.516416 0.000000 9 C 3.604913 2.469602 1.539003 0.000000 10 C 4.125718 2.757875 2.460953 1.561431 0.000000 11 H 5.166150 3.806316 3.409032 2.149034 1.108765 12 N 4.421322 3.163621 2.806129 2.512896 1.465359 13 C 4.383349 3.395138 2.593329 2.779508 2.521339 14 C 3.202756 2.549421 1.553796 2.521168 2.969920 15 H 2.908221 2.601207 2.166787 3.419059 3.693130 16 H 3.866165 3.424050 2.170176 3.004739 3.759199 17 H 4.863303 4.015903 3.452554 3.838994 3.400397 18 H 5.226468 4.246334 3.160532 3.024523 2.976728 19 C 5.799523 4.531397 4.239803 3.726997 2.441659 20 H 6.164249 5.016987 4.800392 4.569854 3.370391 21 H 6.548198 5.263905 4.705231 3.959403 2.884649 22 H 6.089946 4.779733 4.753941 4.114104 2.611936 23 C 3.954915 3.049729 2.538670 1.537133 2.604920 24 C 4.117957 3.668398 2.937351 2.518918 3.945471 25 C 3.012214 3.050011 2.576612 2.991049 4.371392 26 C 2.234159 2.302448 1.556685 2.670907 3.919011 27 H 3.142736 3.268343 2.230348 3.238524 4.562475 28 O 1.372444 2.287783 2.384456 3.771189 4.696147 29 O 3.314952 3.729286 3.612832 4.125452 5.405789 30 H 4.747337 4.256163 3.172287 2.679578 4.187248 31 H 4.862868 4.514511 3.977061 3.481258 4.784445 32 H 3.608336 2.770527 2.843758 2.188843 2.830687 33 H 5.022018 4.029520 3.486950 2.169398 2.890470 34 O 4.726543 3.729956 2.420189 1.438521 2.463197 35 H 5.481098 4.353782 3.196426 1.967420 2.436813 36 O 2.362239 3.634756 4.691004 5.943742 6.374520 37 C 3.653366 4.794133 5.997219 7.171701 7.446689 38 H 4.026391 5.019508 6.296786 7.477568 7.549932 39 H 4.014281 5.023173 6.307901 7.312213 7.558190 40 H 4.376098 5.630436 6.698445 7.947830 8.346780 41 H 3.370987 3.809096 5.306177 6.118577 5.922530 42 H 3.853117 3.357822 4.746638 5.002845 4.307005 43 H 4.295074 3.112897 3.657131 2.935167 2.190098 44 H 4.549221 3.312473 3.935270 3.517371 2.171885 11 12 13 14 15 11 H 0.000000 12 N 2.126162 0.000000 13 C 3.212076 1.453401 0.000000 14 C 3.886813 2.497054 1.542736 0.000000 15 H 4.704537 3.063545 2.187252 1.094454 0.000000 16 H 4.530618 3.343861 2.146462 1.096284 1.760899 17 H 4.079664 2.062681 1.098096 2.167610 2.329398 18 H 3.362900 2.134815 1.106261 2.171753 2.998857 19 C 2.514475 1.444765 2.419836 3.797839 4.299060 20 H 3.592958 2.093356 2.644606 4.066594 4.349088 21 H 2.608603 2.145881 2.786426 4.233183 4.905672 22 H 2.498367 2.098604 3.366940 4.587769 5.038779 23 C 2.846740 3.891339 4.314729 3.886543 4.679475 24 C 4.267983 5.022693 5.063726 4.260566 5.005169 25 C 5.010985 5.216428 5.078045 3.908043 4.365195 26 C 4.770489 4.353822 3.932905 2.558426 2.887462 27 H 5.345301 4.814568 4.089147 2.677335 3.041134 28 O 5.686361 4.954751 4.559549 3.106163 2.896570 29 O 6.057604 6.278345 6.177944 4.928642 5.214123 30 H 4.414955 5.097958 4.921212 4.189189 5.050350 31 H 4.976574 5.978700 6.122632 5.345661 6.059595 32 H 3.184843 4.166836 4.786661 4.311567 4.917323 33 H 2.692482 4.255195 4.820168 4.670902 5.552750 34 O 2.630827 2.994886 2.816370 2.781521 3.860855 35 H 2.207675 2.960095 3.030835 3.431317 4.506260 36 O 7.406670 6.595359 6.545632 5.345505 4.745736 37 C 8.454919 7.664005 7.736133 6.638709 5.981696 38 H 8.573182 7.607700 7.718891 6.762327 6.006598 39 H 8.493739 7.951381 8.187933 7.146230 6.609277 40 H 9.369290 8.536142 8.478614 7.281105 6.584977 41 H 6.827281 6.208580 6.715816 6.036573 5.547398 42 H 5.001064 4.722265 5.678800 5.504702 5.342501 43 H 2.406852 3.380810 4.566672 4.683055 5.151303 44 H 2.566357 2.571962 3.929402 4.420507 4.702169 16 17 18 19 20 16 H 0.000000 17 H 2.706243 0.000000 18 H 2.268915 1.761836 0.000000 19 C 4.524344 2.602392 2.731149 0.000000 20 H 4.776573 2.346840 3.031427 1.097172 0.000000 21 H 4.746235 3.075688 2.638218 1.111317 1.780021 22 H 5.410009 3.577793 3.757613 1.096278 1.766681 23 C 4.264709 5.363703 4.512087 4.988424 5.920507 24 C 4.315912 6.102469 5.151390 6.231344 7.087048 25 C 3.988008 5.981102 5.382753 6.587815 7.287786 26 C 2.647552 4.706721 4.347209 5.783335 6.310760 27 H 2.307264 4.809966 4.299378 6.193117 6.655824 28 O 3.377995 5.092383 5.206349 6.390466 6.759481 29 O 5.020267 7.023440 6.550352 7.662737 8.341313 30 H 3.997642 5.970094 4.785974 6.241689 7.075541 31 H 5.398090 7.169587 6.192099 7.128431 8.033912 32 H 4.870346 5.750893 5.188828 5.264493 6.164893 33 H 5.002124 5.888450 4.851186 5.104700 6.130312 34 O 2.789246 3.896631 2.505930 3.957494 4.770062 35 H 3.515234 4.062903 2.562107 3.594225 4.490818 36 O 5.906965 6.812891 7.448349 7.887346 8.105272 37 C 7.261763 7.924722 8.695061 8.866541 9.032976 38 H 7.467483 7.771952 8.739309 8.704288 8.757985 39 H 7.816531 8.469179 9.138053 9.129250 9.389556 40 H 7.788565 8.646622 9.399348 9.777072 9.918169 41 H 6.939913 6.926534 7.745866 7.198758 7.419540 42 H 6.548777 5.983634 6.649734 5.433652 5.798658 43 H 5.556791 5.312003 5.154847 4.056708 4.924459 44 H 5.432956 4.368373 4.679910 2.923633 3.561568 21 22 23 24 25 21 H 0.000000 22 H 1.781464 0.000000 23 C 5.177602 5.143798 0.000000 24 C 6.361178 6.536990 1.549009 0.000000 25 C 6.912376 6.951441 2.484158 1.518000 0.000000 26 C 6.188410 6.305698 3.004147 2.572718 1.543304 27 H 6.474271 6.855453 3.700048 3.019786 2.162787 28 O 6.985649 6.854085 4.104292 3.789761 2.452781 29 O 8.051076 7.959593 3.427366 2.406840 1.211594 30 H 6.211107 6.685005 2.161586 1.097208 2.167635 31 H 7.230852 7.335635 2.198367 1.093418 2.139442 32 H 5.633119 5.246846 1.095873 2.170189 2.668637 33 H 5.116333 5.161248 1.097304 2.184032 3.441902 34 O 3.815626 4.563427 2.393007 2.884818 3.613777 35 H 3.239968 4.140839 2.810771 3.555744 4.463964 36 O 8.740766 8.083417 6.073331 6.027703 4.693452 37 C 9.790515 8.949753 7.226824 7.259374 5.969220 38 H 9.690911 8.755404 7.695868 7.897334 6.668193 39 H 10.047254 9.101061 7.166029 7.243249 6.052815 40 H 10.675857 9.924296 7.984265 7.842496 6.459586 41 H 8.193135 7.034868 6.219397 6.783354 5.889903 42 H 6.407848 5.010995 5.171041 6.229985 5.857031 43 H 4.634556 3.637312 2.844598 4.299384 4.682533 44 H 3.780715 2.364872 4.102404 5.531396 5.715404 26 27 28 29 30 26 C 0.000000 27 H 1.095742 0.000000 28 O 1.453551 2.065892 0.000000 29 O 2.418370 2.970328 2.741370 0.000000 30 H 2.831977 2.894970 4.221594 3.133467 0.000000 31 H 3.500142 3.936717 4.563861 2.538822 1.783717 32 H 3.276931 4.183712 4.043905 3.332618 3.062877 33 H 4.043910 4.630291 5.196330 4.321531 2.542632 34 O 3.256276 3.365482 4.567303 4.818922 2.458686 35 H 4.185510 4.329393 5.455970 5.650500 3.142382 36 O 4.210164 4.914594 2.856377 4.396171 6.746795 37 C 5.601850 6.328930 4.271083 5.550401 8.050046 38 H 6.128626 6.856420 4.804288 6.395685 8.660713 39 H 5.937969 6.767109 4.742726 5.535052 8.133842 40 H 6.106215 6.706957 4.715935 5.920449 8.586915 41 H 5.546943 6.508759 4.607817 5.815566 7.652616 42 H 5.573244 6.599922 5.208047 6.161938 7.054067 43 H 4.742961 5.679425 5.220619 5.365895 4.983314 44 H 5.307849 6.156846 5.598064 6.491436 6.050355 31 32 33 34 35 31 H 0.000000 32 H 2.553001 0.000000 33 H 2.497787 1.764756 0.000000 34 O 3.831623 3.360447 2.620607 0.000000 35 H 4.378468 3.742738 2.687260 0.966467 0.000000 36 O 6.536870 5.524199 7.126493 7.065255 7.838470 37 C 7.674212 6.548199 8.235817 8.368165 9.097340 38 H 8.395301 7.015261 8.686060 8.690739 9.365116 39 H 7.527499 6.367851 8.111114 8.585991 9.274238 40 H 8.222781 7.363269 9.018708 9.065614 9.848761 41 H 7.243055 5.385478 7.070684 7.486813 8.006488 42 H 6.730101 4.338375 5.762040 6.395421 6.653768 43 H 4.763345 2.257429 3.021675 4.180863 4.190489 44 H 6.200483 3.733141 4.363588 4.627607 4.553690 36 37 38 39 40 36 O 0.000000 37 C 1.416836 0.000000 38 H 2.088607 1.098487 0.000000 39 H 2.086714 1.098562 1.794423 0.000000 40 H 2.014010 1.092792 1.783935 1.784720 0.000000 41 H 2.745074 2.553758 2.336578 2.370793 3.638732 42 H 4.607304 4.883530 4.689773 4.664928 5.974563 43 H 6.115828 6.909671 7.051185 6.711580 7.905571 44 H 6.315378 7.045357 6.926403 7.022420 8.078830 41 42 43 44 41 H 0.000000 42 H 2.439922 0.000000 43 H 5.000518 3.050033 0.000000 44 H 4.947699 2.773563 1.754041 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.180601 -1.472038 -1.611389 2 6 0 0.189719 -1.373013 -0.968691 3 6 0 1.319184 -2.096615 -1.345850 4 6 0 2.572749 -1.819113 -0.787274 5 6 0 2.763055 -0.782735 0.134446 6 6 0 1.624435 -0.058393 0.499246 7 6 0 0.383329 -0.404039 0.003945 8 6 0 -0.647750 0.505770 0.643195 9 6 0 -1.788941 0.710010 -0.368981 10 6 0 -2.245944 -0.730467 -0.761718 11 1 0 -3.156231 -0.602702 -1.381728 12 7 0 -2.533337 -1.559519 0.411890 13 6 0 -2.481251 -0.965972 1.737546 14 6 0 -1.228421 -0.092250 1.954483 15 1 0 -0.439210 -0.658772 2.458496 16 1 0 -1.508658 0.730515 2.622587 17 1 0 -2.474120 -1.792453 2.460521 18 1 0 -3.382752 -0.366576 1.965215 19 6 0 -3.645972 -2.464229 0.236127 20 1 0 -3.632884 -3.234965 1.016884 21 1 0 -4.636837 -1.962969 0.280284 22 1 0 -3.576957 -2.977601 -0.730056 23 6 0 -1.333838 1.577505 -1.553511 24 6 0 -0.775736 2.921521 -1.022878 25 6 0 0.498819 2.633151 -0.250428 26 6 0 0.311875 1.690582 0.957215 27 1 0 0.000284 2.282951 1.824775 28 8 0 1.578558 1.061059 1.291915 29 8 0 1.580632 3.082547 -0.559756 30 1 0 -1.533351 3.377367 -0.373195 31 1 0 -0.546813 3.609939 -1.840948 32 1 0 -0.557764 1.074728 -2.141612 33 1 0 -2.181458 1.760947 -2.225793 34 8 0 -2.861471 1.414467 0.281220 35 1 0 -3.695968 1.113667 -0.102434 36 8 0 3.954206 -0.403070 0.682395 37 6 0 5.116529 -1.110933 0.288242 38 1 0 5.048110 -2.176940 0.544413 39 1 0 5.307262 -1.003625 -0.788301 40 1 0 5.944711 -0.664017 0.843737 41 1 0 3.423717 -2.404747 -1.119633 42 1 0 1.240859 -2.873060 -2.104027 43 1 0 -1.146808 -1.049291 -2.629011 44 1 0 -1.484634 -2.518242 -1.731952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308405 0.2489605 0.1985178 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2154.9261296941 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.89D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000665 -0.000481 -0.001221 Ang= -0.17 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) = -1054.15037480 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0091 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 0.000567291 0.001885965 0.000337194 2 6 -0.001224171 -0.001004229 -0.004333980 3 6 0.003796036 0.000645749 -0.001015415 4 6 0.005481982 -0.000596484 0.000891171 5 6 -0.003178345 0.000921889 0.004947902 6 6 0.001849161 0.000139289 0.002137136 7 6 -0.001937923 -0.001161932 -0.002752355 8 6 -0.001527267 0.000627617 -0.000520085 9 6 -0.000668317 -0.000480802 0.000080273 10 6 0.001221049 0.004882501 -0.001105081 11 1 0.000017376 -0.000704540 0.000192044 12 7 0.002450103 -0.002858761 0.002621672 13 6 -0.004614774 -0.000576089 0.000327699 14 6 -0.001116246 -0.001721455 0.000249844 15 1 0.000644420 0.000134222 -0.000435951 16 1 0.000922605 0.000062609 0.000105015 17 1 0.000347253 0.000320754 -0.000233723 18 1 0.001079780 0.000523190 -0.000044600 19 6 0.000217825 -0.001332517 -0.002857072 20 1 -0.000400267 0.000593234 0.000390665 21 1 0.000449176 0.000216798 0.000460883 22 1 -0.000340662 0.000345639 0.000434955 23 6 0.001405323 0.002602517 -0.000117502 24 6 0.003645067 -0.000344451 -0.002484530 25 6 -0.004236860 0.002043758 -0.000275770 26 6 0.001205113 -0.001173090 0.000925969 27 1 0.000706707 -0.000159020 0.000221435 28 8 -0.003454973 0.001762699 -0.000428627 29 8 0.000482896 -0.000609429 0.000667441 30 1 0.000144785 -0.000099235 0.000746721 31 1 -0.000114234 -0.000142475 0.000927125 32 1 -0.000763596 -0.000009979 -0.000513555 33 1 -0.000590942 -0.000565158 -0.000156853 34 8 -0.001413864 -0.003031378 0.004579549 35 1 0.000710976 0.001367134 -0.003536769 36 8 0.000021176 -0.000795057 -0.001342533 37 6 -0.000322137 0.000487728 0.001291596 38 1 0.000423187 0.000288895 -0.000334430 39 1 0.000445736 -0.000582911 -0.000211710 40 1 -0.000263110 0.000053779 -0.000839904 41 1 -0.000613525 -0.000011783 0.000330367 42 1 -0.000084845 -0.000132801 0.000533990 43 1 -0.000450161 -0.001184601 0.000592378 44 1 -0.000918803 -0.000627789 -0.000452579 ------------------------------------------------------------------- Cartesian Forces: Max 0.005481982 RMS 0.001634276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005169772 RMS 0.000788880 Search for a local minimum. Step number 15 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 11 10 12 13 14 15 DE= -1.10D-05 DEPred=-3.27D-05 R= 3.38D-01 Trust test= 3.38D-01 RLast= 8.65D-02 DXMaxT set to 1.06D-01 ITU= 0 0 -1 0 -1 0 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00160 0.00466 0.00602 0.00741 0.00895 Eigenvalues --- 0.00977 0.01213 0.01420 0.01503 0.01822 Eigenvalues --- 0.01990 0.02025 0.02108 0.02332 0.02450 Eigenvalues --- 0.02623 0.02740 0.02778 0.02805 0.02833 Eigenvalues --- 0.02956 0.03184 0.03567 0.04142 0.04241 Eigenvalues --- 0.04376 0.04758 0.04864 0.04919 0.05033 Eigenvalues --- 0.05171 0.05286 0.05553 0.05748 0.06188 Eigenvalues --- 0.06224 0.06661 0.06939 0.07057 0.07449 Eigenvalues --- 0.07638 0.07814 0.07819 0.08274 0.08440 Eigenvalues --- 0.08519 0.08941 0.09316 0.09424 0.09667 Eigenvalues --- 0.10001 0.10247 0.10666 0.10755 0.11342 Eigenvalues --- 0.11896 0.13159 0.14072 0.15921 0.15994 Eigenvalues --- 0.15998 0.16000 0.16004 0.16010 0.16035 Eigenvalues --- 0.16242 0.16365 0.17256 0.18087 0.18385 Eigenvalues --- 0.19620 0.21086 0.21291 0.22621 0.23689 Eigenvalues --- 0.24385 0.24585 0.25004 0.25101 0.25224 Eigenvalues --- 0.25619 0.26835 0.27141 0.27338 0.27979 Eigenvalues --- 0.28225 0.28789 0.29135 0.30144 0.30412 Eigenvalues --- 0.31742 0.31908 0.31939 0.31960 0.31968 Eigenvalues --- 0.31974 0.31982 0.32015 0.32023 0.32042 Eigenvalues --- 0.32070 0.32086 0.32100 0.32115 0.32195 Eigenvalues --- 0.32229 0.32729 0.33202 0.33375 0.33709 Eigenvalues --- 0.35809 0.37005 0.37334 0.38712 0.43111 Eigenvalues --- 0.43604 0.45828 0.46851 0.49688 0.50971 Eigenvalues --- 0.54891 0.55577 0.55888 0.59667 0.99465 Eigenvalues --- 4.31389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-9.58897545D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59558 0.50579 -0.10137 Iteration 1 RMS(Cart)= 0.00478579 RMS(Int)= 0.00006984 Iteration 2 RMS(Cart)= 0.00007057 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86631 -0.00026 0.00033 -0.00035 -0.00001 2.86630 R2 2.93171 -0.00030 0.00019 -0.00087 -0.00068 2.93103 R3 2.08334 -0.00139 0.00042 0.00008 0.00049 2.08384 R4 2.07140 0.00003 -0.00007 -0.00002 -0.00010 2.07130 R5 2.63313 0.00517 -0.00118 0.00038 -0.00081 2.63232 R6 2.62013 0.00255 -0.00069 0.00022 -0.00046 2.61967 R7 2.64591 0.00348 -0.00074 0.00012 -0.00061 2.64530 R8 2.05610 -0.00031 0.00011 -0.00002 0.00008 2.05618 R9 2.64552 0.00498 -0.00133 0.00045 -0.00087 2.64465 R10 2.05066 -0.00036 0.00014 -0.00010 0.00004 2.05070 R11 2.64170 0.00194 -0.00036 -0.00017 -0.00053 2.64117 R12 2.57948 -0.00152 0.00054 -0.00009 0.00045 2.57993 R13 2.60833 0.00350 -0.00090 0.00026 -0.00064 2.60769 R14 2.59354 0.00290 -0.00062 0.00029 -0.00032 2.59323 R15 2.86561 0.00081 -0.00005 -0.00014 -0.00020 2.86541 R16 2.90830 -0.00021 -0.00016 -0.00120 -0.00136 2.90694 R17 2.93625 0.00139 -0.00099 0.00019 -0.00081 2.93544 R18 2.94171 0.00057 0.00021 0.00083 0.00104 2.94274 R19 2.95068 0.00026 0.00007 0.00058 0.00064 2.95132 R20 2.90476 0.00179 -0.00041 -0.00023 -0.00064 2.90412 R21 2.71841 0.00038 0.00005 -0.00015 -0.00010 2.71831 R22 2.09526 -0.00039 0.00094 -0.00024 0.00070 2.09596 R23 2.76913 0.00292 -0.00230 0.00050 -0.00179 2.76734 R24 2.74653 0.00196 -0.00054 -0.00027 -0.00081 2.74572 R25 2.73021 0.00137 -0.00067 0.00049 -0.00018 2.73003 R26 2.91535 -0.00030 -0.00003 -0.00015 -0.00018 2.91517 R27 2.07510 -0.00031 0.00018 0.00020 0.00039 2.07549 R28 2.09053 -0.00081 -0.00028 -0.00024 -0.00052 2.09001 R29 2.06822 -0.00018 0.00015 -0.00008 0.00007 2.06829 R30 2.07168 -0.00090 0.00022 -0.00002 0.00020 2.07188 R31 2.07336 -0.00052 0.00018 -0.00013 0.00005 2.07340 R32 2.10009 -0.00061 0.00039 -0.00020 0.00019 2.10028 R33 2.07166 -0.00037 0.00014 0.00008 0.00022 2.07188 R34 2.92720 -0.00107 0.00080 -0.00090 -0.00010 2.92710 R35 2.07090 -0.00088 0.00029 0.00077 0.00106 2.07196 R36 2.07360 -0.00005 0.00012 -0.00016 -0.00005 2.07356 R37 2.86860 0.00008 0.00007 0.00028 0.00035 2.86895 R38 2.07342 -0.00035 -0.00001 0.00033 0.00032 2.07374 R39 2.06626 -0.00019 0.00008 -0.00032 -0.00023 2.06603 R40 2.91642 0.00113 -0.00047 -0.00005 -0.00053 2.91590 R41 2.28958 0.00024 -0.00001 0.00013 0.00013 2.28971 R42 2.07065 -0.00062 0.00021 0.00002 0.00024 2.07089 R43 2.74681 -0.00089 0.00004 -0.00137 -0.00134 2.74548 R44 1.82636 0.00339 -0.00063 0.00053 -0.00010 1.82626 R45 2.67743 0.00019 -0.00015 -0.00003 -0.00017 2.67726 R46 2.07584 0.00000 -0.00003 0.00004 0.00001 2.07585 R47 2.07598 -0.00013 0.00003 0.00003 0.00006 2.07604 R48 2.06508 -0.00071 0.00027 -0.00005 0.00022 2.06529 A1 1.93598 0.00037 -0.00015 -0.00073 -0.00088 1.93509 A2 1.91600 -0.00006 0.00013 -0.00010 0.00003 1.91603 A3 1.93853 0.00025 -0.00053 0.00039 -0.00014 1.93839 A4 1.92122 -0.00012 -0.00025 0.00059 0.00034 1.92155 A5 1.90286 -0.00080 0.00119 -0.00050 0.00070 1.90356 A6 1.84727 0.00035 -0.00040 0.00042 0.00002 1.84729 A7 2.19410 0.00088 -0.00044 -0.00019 -0.00062 2.19347 A8 2.05898 -0.00080 0.00044 0.00027 0.00071 2.05969 A9 2.02597 -0.00009 0.00011 -0.00006 0.00006 2.02602 A10 2.11159 -0.00008 -0.00012 0.00006 -0.00006 2.11153 A11 2.09538 0.00049 -0.00035 0.00008 -0.00027 2.09511 A12 2.07587 -0.00041 0.00044 -0.00012 0.00031 2.07619 A13 2.13068 -0.00054 0.00018 -0.00004 0.00014 2.13082 A14 2.06342 0.00088 -0.00063 0.00014 -0.00049 2.06293 A15 2.08813 -0.00034 0.00045 -0.00009 0.00036 2.08849 A16 2.03161 0.00003 0.00010 -0.00012 -0.00001 2.03160 A17 2.20041 -0.00019 0.00008 -0.00004 0.00004 2.20045 A18 2.05092 0.00016 -0.00019 0.00015 -0.00003 2.05089 A19 2.10480 0.00071 -0.00027 0.00027 0.00000 2.10480 A20 2.21503 0.00057 0.00017 -0.00027 -0.00010 2.21493 A21 1.96217 -0.00128 0.00008 0.00001 0.00010 1.96226 A22 2.15591 -0.00006 0.00013 -0.00014 -0.00001 2.15590 A23 2.23963 0.00028 -0.00020 0.00011 -0.00009 2.23954 A24 1.88586 -0.00023 0.00010 0.00003 0.00013 1.88599 A25 1.88237 -0.00028 -0.00070 -0.00056 -0.00125 1.88112 A26 1.95945 0.00004 0.00069 0.00012 0.00081 1.96027 A27 1.69363 0.00039 -0.00060 -0.00015 -0.00076 1.69288 A28 1.90604 0.00021 -0.00003 0.00061 0.00056 1.90661 A29 2.08148 -0.00022 0.00060 0.00015 0.00075 2.08223 A30 1.93165 -0.00013 0.00003 -0.00028 -0.00024 1.93141 A31 1.83384 0.00025 0.00007 -0.00038 -0.00031 1.83353 A32 1.94139 0.00044 -0.00097 -0.00139 -0.00237 1.93902 A33 1.89713 -0.00088 -0.00171 -0.00146 -0.00317 1.89397 A34 1.99706 -0.00089 0.00109 -0.00175 -0.00066 1.99640 A35 1.92543 0.00031 -0.00030 0.00133 0.00102 1.92645 A36 1.86783 0.00071 0.00161 0.00351 0.00512 1.87295 A37 1.95816 0.00069 -0.00115 0.00055 -0.00060 1.95755 A38 1.88872 -0.00003 -0.00118 -0.00045 -0.00162 1.88710 A39 1.87851 -0.00022 0.00094 0.00034 0.00127 1.87978 A40 1.84900 0.00017 -0.00048 -0.00011 -0.00058 1.84842 A41 1.95832 -0.00050 0.00097 0.00054 0.00151 1.95983 A42 1.93054 -0.00009 0.00080 -0.00095 -0.00014 1.93040 A43 2.08567 -0.00027 -0.00072 0.00058 -0.00017 2.08550 A44 1.99093 -0.00040 0.00091 -0.00074 0.00014 1.99108 A45 1.97609 0.00031 0.00034 -0.00072 -0.00042 1.97567 A46 1.96996 -0.00031 0.00025 0.00042 0.00066 1.97062 A47 1.86856 -0.00037 0.00060 -0.00066 -0.00006 1.86850 A48 1.96035 -0.00016 -0.00080 -0.00045 -0.00124 1.95911 A49 1.90541 0.00032 -0.00029 0.00005 -0.00024 1.90517 A50 1.90284 0.00038 -0.00101 0.00055 -0.00046 1.90238 A51 1.85209 0.00018 0.00137 0.00005 0.00142 1.85351 A52 1.98536 0.00015 0.00009 0.00049 0.00054 1.98590 A53 1.89482 0.00009 0.00020 -0.00065 -0.00043 1.89438 A54 1.89757 -0.00037 0.00016 -0.00023 -0.00007 1.89750 A55 1.93606 -0.00012 0.00051 -0.00014 0.00038 1.93643 A56 1.87879 0.00006 -0.00062 0.00023 -0.00038 1.87841 A57 1.86729 0.00020 -0.00038 0.00032 -0.00007 1.86722 A58 1.92211 -0.00062 0.00052 -0.00035 0.00016 1.92227 A59 1.98162 -0.00001 -0.00002 -0.00032 -0.00035 1.98127 A60 1.93048 -0.00059 0.00057 0.00009 0.00066 1.93114 A61 1.87466 0.00039 -0.00051 0.00015 -0.00035 1.87431 A62 1.87282 0.00069 -0.00058 0.00008 -0.00050 1.87232 A63 1.87797 0.00024 -0.00006 0.00039 0.00033 1.87831 A64 1.90961 -0.00051 -0.00037 -0.00058 -0.00097 1.90864 A65 1.94368 0.00001 0.00055 0.00155 0.00210 1.94578 A66 1.91534 0.00004 0.00075 -0.00120 -0.00044 1.91490 A67 1.90367 0.00024 -0.00031 0.00050 0.00020 1.90386 A68 1.92105 0.00018 0.00005 -0.00044 -0.00038 1.92067 A69 1.87020 0.00005 -0.00068 0.00018 -0.00050 1.86969 A70 1.88810 0.00123 -0.00070 0.00069 -0.00005 1.88805 A71 1.89076 -0.00017 0.00036 -0.00078 -0.00041 1.89036 A72 1.94488 0.00040 -0.00159 -0.00036 -0.00194 1.94294 A73 1.93625 -0.00117 0.00169 0.00068 0.00236 1.93861 A74 1.90131 -0.00053 0.00047 -0.00105 -0.00057 1.90075 A75 1.90287 0.00023 -0.00020 0.00083 0.00062 1.90349 A76 1.99599 -0.00006 -0.00077 0.00097 0.00016 1.99615 A77 2.15234 0.00106 -0.00038 -0.00041 -0.00075 2.15159 A78 2.13468 -0.00101 0.00081 -0.00057 0.00029 2.13497 A79 1.96240 0.00015 -0.00004 0.00034 0.00027 1.96266 A80 1.97783 -0.00044 0.00049 -0.00082 -0.00032 1.97750 A81 1.82763 0.00071 -0.00054 0.00044 -0.00009 1.82754 A82 1.90056 0.00011 -0.00066 0.00050 -0.00015 1.90041 A83 1.91679 -0.00026 0.00083 -0.00050 0.00035 1.91714 A84 1.87510 -0.00029 -0.00002 -0.00001 -0.00004 1.87506 A85 1.82285 0.00048 -0.00045 0.00013 -0.00032 1.82253 A86 1.88802 -0.00068 0.00038 -0.00002 0.00036 1.88838 A87 2.05471 0.00011 -0.00015 0.00004 -0.00011 2.05460 A88 1.94858 0.00016 0.00006 -0.00003 0.00002 1.94861 A89 1.94577 0.00041 -0.00015 0.00004 -0.00011 1.94566 A90 1.85041 -0.00063 0.00032 0.00003 0.00035 1.85076 A91 1.91148 -0.00076 0.00079 -0.00032 0.00047 1.91196 A92 1.90237 0.00048 -0.00058 0.00024 -0.00034 1.90203 A93 1.90351 0.00037 -0.00050 0.00007 -0.00043 1.90308 D1 2.95078 0.00025 -0.00063 0.00058 -0.00006 2.95072 D2 -0.29271 0.00006 0.00085 0.00084 0.00169 -0.29103 D3 -1.20530 0.00030 -0.00096 0.00076 -0.00020 -1.20550 D4 1.83439 0.00010 0.00052 0.00103 0.00154 1.83594 D5 0.83160 0.00084 -0.00168 0.00144 -0.00024 0.83135 D6 -2.41190 0.00065 -0.00020 0.00171 0.00150 -2.41040 D7 0.85716 -0.00014 -0.00009 -0.00034 -0.00043 0.85673 D8 2.89082 0.00043 -0.00205 -0.00043 -0.00248 2.88834 D9 -1.30550 0.00019 -0.00122 -0.00162 -0.00284 -1.30834 D10 -1.26690 -0.00023 0.00002 -0.00012 -0.00010 -1.26699 D11 0.76677 0.00035 -0.00194 -0.00021 -0.00216 0.76461 D12 2.85363 0.00010 -0.00111 -0.00140 -0.00251 2.85112 D13 2.99716 -0.00012 -0.00004 -0.00066 -0.00071 2.99645 D14 -1.25236 0.00045 -0.00201 -0.00076 -0.00277 -1.25513 D15 0.83450 0.00021 -0.00118 -0.00194 -0.00312 0.83138 D16 3.01274 -0.00026 0.00073 0.00053 0.00127 3.01401 D17 -0.10031 -0.00031 0.00187 -0.00008 0.00180 -0.09851 D18 -0.02866 -0.00003 -0.00074 0.00026 -0.00048 -0.02914 D19 3.14148 -0.00008 0.00040 -0.00035 0.00005 3.14153 D20 -2.94241 0.00038 -0.00195 -0.00025 -0.00220 -2.94462 D21 0.12703 0.00026 -0.00117 -0.00031 -0.00148 0.12554 D22 0.10709 0.00027 -0.00065 -0.00002 -0.00067 0.10642 D23 -3.10665 0.00015 0.00013 -0.00009 0.00005 -3.10661 D24 -0.03825 -0.00018 0.00116 -0.00022 0.00094 -0.03731 D25 -3.13273 -0.00007 0.00108 -0.00043 0.00065 -3.13208 D26 3.07512 -0.00011 0.00002 0.00038 0.00041 3.07552 D27 -0.01936 0.00000 -0.00006 0.00018 0.00012 -0.01925 D28 0.03013 0.00015 -0.00016 -0.00007 -0.00024 0.02989 D29 -3.08685 0.00006 0.00006 -0.00006 0.00000 -3.08685 D30 3.12396 0.00007 -0.00011 0.00014 0.00004 3.12399 D31 0.00698 -0.00002 0.00011 0.00015 0.00027 0.00725 D32 0.04486 0.00010 -0.00121 0.00033 -0.00088 0.04398 D33 -3.04023 0.00011 -0.00075 -0.00013 -0.00088 -3.04112 D34 -3.11917 0.00017 -0.00141 0.00031 -0.00109 -3.12026 D35 0.07893 0.00019 -0.00095 -0.00015 -0.00109 0.07783 D36 0.00416 0.00016 -0.00041 -0.00225 -0.00266 0.00150 D37 -3.11258 0.00007 -0.00019 -0.00224 -0.00243 -3.11500 D38 -0.11850 -0.00036 0.00169 -0.00029 0.00140 -0.11710 D39 3.08261 -0.00027 0.00106 -0.00025 0.00081 3.08342 D40 2.97423 -0.00032 0.00130 0.00010 0.00139 2.97562 D41 -0.10785 -0.00024 0.00067 0.00014 0.00081 -0.10704 D42 2.78037 0.00035 -0.00222 0.00058 -0.00165 2.77873 D43 -0.30861 0.00031 -0.00179 0.00014 -0.00165 -0.31025 D44 -0.48038 -0.00013 0.00006 -0.00069 -0.00064 -0.48102 D45 1.62024 -0.00003 -0.00003 -0.00024 -0.00027 1.61996 D46 -2.64214 0.00004 -0.00007 -0.00059 -0.00066 -2.64280 D47 2.59796 -0.00023 0.00075 -0.00076 -0.00001 2.59795 D48 -1.58461 -0.00013 0.00066 -0.00030 0.00035 -1.58425 D49 0.43620 -0.00007 0.00062 -0.00065 -0.00003 0.43617 D50 0.94249 -0.00045 0.00164 0.00063 0.00228 0.94476 D51 -1.22755 0.00021 0.00084 0.00385 0.00469 -1.22287 D52 3.00347 -0.00038 0.00049 0.00127 0.00176 3.00523 D53 -1.19139 -0.00045 0.00125 0.00047 0.00172 -1.18967 D54 2.92176 0.00021 0.00045 0.00368 0.00413 2.92589 D55 0.86959 -0.00038 0.00010 0.00110 0.00120 0.87080 D56 2.84746 -0.00026 0.00070 0.00013 0.00084 2.84830 D57 0.67743 0.00040 -0.00010 0.00335 0.00325 0.68067 D58 -1.37474 -0.00019 -0.00045 0.00077 0.00032 -1.37442 D59 -1.57135 -0.00002 -0.00056 0.00143 0.00087 -1.57048 D60 0.59320 -0.00001 0.00032 0.00109 0.00140 0.59460 D61 2.61876 0.00007 0.00006 0.00099 0.00105 2.61981 D62 0.51551 -0.00021 -0.00102 0.00121 0.00019 0.51570 D63 2.68005 -0.00019 -0.00015 0.00087 0.00073 2.68078 D64 -1.57757 -0.00011 -0.00040 0.00077 0.00037 -1.57719 D65 2.84049 -0.00044 -0.00021 0.00169 0.00148 2.84197 D66 -1.27815 -0.00043 0.00067 0.00136 0.00202 -1.27614 D67 0.74741 -0.00035 0.00041 0.00126 0.00167 0.74907 D68 1.46972 -0.00007 -0.00086 0.00036 -0.00049 1.46923 D69 -2.64885 -0.00015 -0.00140 0.00066 -0.00074 -2.64959 D70 -0.61065 -0.00029 -0.00150 0.00050 -0.00100 -0.61165 D71 -0.53809 0.00009 0.00016 0.00107 0.00124 -0.53684 D72 1.62653 0.00002 -0.00038 0.00138 0.00100 1.62752 D73 -2.61845 -0.00012 -0.00048 0.00122 0.00073 -2.61772 D74 -2.77064 0.00011 -0.00037 0.00033 -0.00003 -2.77067 D75 -0.60603 0.00004 -0.00091 0.00063 -0.00028 -0.60630 D76 1.43218 -0.00010 -0.00102 0.00047 -0.00054 1.43164 D77 -1.21593 0.00014 -0.00154 -0.00102 -0.00256 -1.21849 D78 3.00984 -0.00030 0.00078 -0.00071 0.00008 3.00992 D79 0.90152 -0.00001 -0.00045 0.00021 -0.00024 0.90128 D80 0.91844 0.00034 -0.00205 -0.00409 -0.00615 0.91229 D81 -1.13897 -0.00010 0.00027 -0.00378 -0.00352 -1.14248 D82 3.03590 0.00019 -0.00096 -0.00286 -0.00384 3.03206 D83 3.02550 0.00087 0.00058 0.00025 0.00083 3.02633 D84 0.96809 0.00044 0.00291 0.00056 0.00347 0.97156 D85 -1.14023 0.00073 0.00167 0.00148 0.00315 -1.13708 D86 -0.96901 0.00015 -0.00096 -0.00434 -0.00529 -0.97429 D87 1.13682 0.00012 -0.00123 -0.00310 -0.00433 1.13249 D88 -3.07848 0.00022 -0.00126 -0.00268 -0.00394 -3.08242 D89 -3.04367 0.00011 -0.00109 -0.00161 -0.00269 -3.04636 D90 -0.93784 0.00008 -0.00137 -0.00037 -0.00174 -0.93958 D91 1.13004 0.00018 -0.00139 0.00005 -0.00134 1.12870 D92 1.10086 -0.00023 -0.00260 -0.00474 -0.00734 1.09352 D93 -3.07650 -0.00026 -0.00287 -0.00350 -0.00638 -3.08289 D94 -1.00862 -0.00016 -0.00290 -0.00308 -0.00598 -1.01460 D95 -2.57647 -0.00089 -0.02670 -0.01095 -0.03765 -2.61412 D96 -0.57438 -0.00091 -0.02775 -0.01150 -0.03926 -0.61364 D97 1.60833 -0.00134 -0.02552 -0.01049 -0.03599 1.57234 D98 2.24991 0.00065 0.00023 -0.00084 -0.00062 2.24929 D99 -1.61603 0.00029 0.00096 -0.00234 -0.00138 -1.61741 D100 0.08735 0.00026 0.00038 -0.00212 -0.00175 0.08560 D101 2.50460 -0.00010 0.00111 -0.00362 -0.00251 2.50209 D102 -1.97322 0.00043 -0.00018 -0.00171 -0.00190 -1.97512 D103 0.44402 0.00007 0.00054 -0.00321 -0.00266 0.44137 D104 -0.80046 -0.00037 -0.00068 0.00353 0.00286 -0.79759 D105 -2.89748 -0.00033 -0.00086 0.00365 0.00280 -2.89468 D106 1.35944 -0.00023 -0.00245 0.00424 0.00179 1.36123 D107 3.05977 0.00026 -0.00163 0.00503 0.00340 3.06317 D108 0.96274 0.00030 -0.00181 0.00515 0.00334 0.96608 D109 -1.06352 0.00040 -0.00340 0.00574 0.00233 -1.06119 D110 2.86490 0.00040 -0.00119 0.00144 0.00024 2.86514 D111 -1.31549 0.00045 -0.00149 0.00116 -0.00033 -1.31582 D112 0.79768 0.00032 -0.00116 0.00150 0.00034 0.79802 D113 -0.95514 -0.00016 -0.00097 0.00059 -0.00038 -0.95552 D114 1.14766 -0.00011 -0.00127 0.00031 -0.00096 1.14671 D115 -3.02236 -0.00024 -0.00094 0.00065 -0.00028 -3.02264 D116 0.45988 0.00051 0.00108 -0.00245 -0.00137 0.45851 D117 -1.68219 0.00038 0.00036 -0.00185 -0.00149 -1.68368 D118 2.56354 0.00018 0.00090 -0.00228 -0.00138 2.56216 D119 2.53563 0.00006 0.00179 -0.00298 -0.00119 2.53445 D120 0.39356 -0.00007 0.00107 -0.00237 -0.00130 0.39226 D121 -1.64389 -0.00027 0.00161 -0.00281 -0.00120 -1.64509 D122 -1.73142 0.00066 0.00271 -0.00259 0.00012 -1.73129 D123 2.40970 0.00052 0.00199 -0.00199 0.00001 2.40971 D124 0.37225 0.00032 0.00253 -0.00242 0.00011 0.37236 D125 1.16412 -0.00072 0.00238 0.00101 0.00337 1.16749 D126 -0.93615 0.00007 0.00057 0.00024 0.00080 -0.93535 D127 -3.02942 -0.00035 0.00156 -0.00006 0.00148 -3.02794 D128 -0.96590 -0.00057 0.00213 -0.00086 0.00126 -0.96464 D129 -3.06617 0.00023 0.00032 -0.00163 -0.00131 -3.06748 D130 1.12374 -0.00020 0.00130 -0.00193 -0.00063 1.12311 D131 -3.01307 -0.00088 0.00310 -0.00112 0.00198 -3.01109 D132 1.16985 -0.00009 0.00130 -0.00189 -0.00059 1.16926 D133 -0.92342 -0.00051 0.00228 -0.00219 0.00009 -0.92334 D134 -1.04524 0.00085 -0.00162 0.00407 0.00246 -1.04278 D135 2.07664 0.00005 -0.01400 0.00374 -0.01026 2.06638 D136 1.02636 0.00072 -0.00062 0.00394 0.00331 1.02968 D137 -2.13494 -0.00008 -0.01300 0.00361 -0.00941 -2.14435 D138 3.12112 -0.00005 0.00044 0.00471 0.00517 3.12629 D139 -0.04019 -0.00085 -0.01193 0.00438 -0.00755 -0.04774 D140 0.71986 -0.00118 0.00049 -0.00519 -0.00471 0.71515 D141 -1.48699 -0.00080 0.00038 -0.00475 -0.00436 -1.49136 D142 2.74737 -0.00037 0.00032 -0.00475 -0.00443 2.74294 D143 -2.40224 -0.00042 0.01277 -0.00487 0.00789 -2.39435 D144 1.67409 -0.00004 0.01266 -0.00443 0.00823 1.68232 D145 -0.37473 0.00039 0.01260 -0.00443 0.00817 -0.36657 D146 0.58659 0.00000 0.00207 -0.00047 0.00159 0.58818 D147 -1.52423 -0.00045 0.00200 -0.00088 0.00115 -1.52308 D148 2.69431 -0.00028 0.00235 -0.00120 0.00116 2.69547 D149 -1.05994 0.00015 0.00051 0.00139 0.00190 -1.05804 D150 1.08429 -0.00043 0.00146 0.00099 0.00245 1.08675 D151 -3.12949 -0.00013 0.00098 0.00111 0.00209 -3.12741 Item Value Threshold Converged? Maximum Force 0.005170 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.058370 0.001800 NO RMS Displacement 0.004794 0.001200 NO Predicted change in Energy=-4.643210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006460 0.100573 -0.049627 2 6 0 0.050647 0.023392 1.464111 3 6 0 1.211827 0.001909 2.233234 4 6 0 1.152864 0.081890 3.629536 5 6 0 -0.058079 0.230420 4.315192 6 6 0 -1.215921 0.258060 3.532847 7 6 0 -1.143482 0.091094 2.164975 8 6 0 -2.557063 0.087433 1.616363 9 6 0 -2.511713 0.679341 0.197240 10 6 0 -1.444712 -0.170817 -0.562939 11 1 0 -1.499037 0.150538 -1.623109 12 7 0 -1.694969 -1.609014 -0.446929 13 6 0 -2.896802 -2.074055 0.224243 14 6 0 -3.162516 -1.341799 1.555759 15 1 0 -2.778561 -1.918617 2.402974 16 1 0 -4.249003 -1.269386 1.683727 17 1 0 -2.760605 -3.145581 0.423108 18 1 0 -3.793661 -1.990931 -0.417580 19 6 0 -1.383489 -2.359749 -1.641270 20 1 0 -1.320313 -3.430188 -1.408864 21 1 0 -2.136448 -2.239261 -2.449842 22 1 0 -0.410658 -2.056424 -2.045831 23 6 0 -2.212401 2.186218 0.235686 24 6 0 -3.261361 2.895410 1.127870 25 6 0 -3.055559 2.433407 2.559330 26 6 0 -3.208629 0.911906 2.765572 27 1 0 -4.268577 0.679576 2.918723 28 8 0 -2.495775 0.502397 3.963444 29 8 0 -2.760939 3.183479 3.464158 30 1 0 -4.261321 2.624816 0.765806 31 1 0 -3.148684 3.982104 1.086716 32 1 0 -1.210115 2.386559 0.632488 33 1 0 -2.245068 2.596186 -0.781604 34 8 0 -3.806457 0.515395 -0.407699 35 1 0 -3.684178 0.422480 -1.361833 36 8 0 -0.205203 0.376759 5.664572 37 6 0 0.968095 0.382513 6.458612 38 1 0 1.526282 -0.558810 6.363639 39 1 0 1.623466 1.225986 6.201798 40 1 0 0.632378 0.493873 7.492699 41 1 0 2.085839 0.070247 4.183653 42 1 0 2.184906 -0.050660 1.749207 43 1 0 0.334704 1.093849 -0.385778 44 1 0 0.679238 -0.621927 -0.507028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516780 0.000000 3 C 2.589481 1.392964 0.000000 4 C 3.857540 2.430507 1.399833 0.000000 5 C 4.367055 2.860654 2.449373 1.399489 0.000000 6 C 3.784405 2.436992 2.765604 2.377294 1.397650 7 C 2.489452 1.386267 2.357984 2.723642 2.412663 8 C 3.046518 2.612936 3.819997 4.220954 3.680903 9 C 2.583063 2.932733 4.297550 5.056355 4.814496 10 C 1.551036 2.526410 3.860779 4.938431 5.087230 11 H 2.169361 3.456677 4.716169 5.884519 6.111150 12 N 2.435488 3.060066 4.269404 5.252321 5.361038 13 C 3.627408 3.824135 5.022599 5.713484 5.486785 14 C 3.823401 3.492358 4.625949 4.994992 4.441157 15 H 4.216269 3.557707 4.431752 4.578491 3.959288 16 H 4.783354 4.495163 5.633720 5.898498 5.170867 17 H 4.283259 4.362249 5.381772 6.001082 5.818019 18 H 4.341966 4.730429 6.004426 6.718916 6.425582 19 C 3.237703 4.168872 5.227320 6.338460 6.629112 20 H 4.004998 4.696886 5.608556 6.620934 6.910724 21 H 3.971487 5.022152 6.177782 7.291512 7.495641 22 H 2.966621 4.105865 5.017927 6.263127 6.768794 23 C 3.049180 3.362772 4.526228 5.222205 5.010850 24 C 4.448820 4.396697 5.440917 5.801690 5.246161 25 C 4.641743 4.081200 4.922306 4.938197 4.113525 26 C 4.340218 3.620240 4.544437 4.523050 3.576550 27 H 5.226088 4.604581 5.564526 5.500410 4.458718 28 O 4.739503 3.600052 4.121944 3.687938 2.477914 29 O 5.425693 4.678819 5.236451 4.996504 4.092709 30 H 5.014038 5.084103 6.244064 6.631803 5.999876 31 H 5.121634 5.103876 6.014192 6.338842 5.835240 32 H 2.672040 2.804581 3.756959 4.458415 4.420229 33 H 3.431508 4.114950 5.269691 6.109483 6.029685 34 O 3.839306 4.315436 5.693976 6.409528 6.036327 35 H 3.918051 4.700442 6.088699 6.958932 6.738998 36 O 5.724320 4.223055 3.731295 2.464278 1.365242 37 C 6.586837 5.090748 4.249480 2.850997 2.381263 38 H 6.626768 5.149934 4.180135 2.832888 2.707253 39 H 6.557707 5.134751 4.173405 2.854287 2.716253 40 H 7.579543 6.074836 5.314110 3.919779 3.262314 41 H 4.722213 3.397074 2.138388 1.085184 2.153913 42 H 2.839148 2.154490 1.088085 2.149027 3.419688 43 H 1.102718 2.156075 2.970000 4.220923 4.795717 44 H 1.096086 2.167246 2.860395 4.222658 4.952165 6 7 8 9 10 6 C 0.000000 7 C 1.379928 0.000000 8 C 2.345355 1.516312 0.000000 9 C 3.603169 2.467807 1.538285 0.000000 10 C 4.124530 2.756965 2.460361 1.561773 0.000000 11 H 5.164843 3.805198 3.408457 2.149144 1.109135 12 N 4.421999 3.164893 2.806833 2.513681 1.464411 13 C 4.383034 3.395356 2.593347 2.780326 2.520027 14 C 3.202759 2.549672 1.553368 2.520739 2.968322 15 H 2.907986 2.601743 2.166115 3.418458 3.691964 16 H 3.866772 3.424436 2.169828 3.004222 3.757447 17 H 4.862232 4.015626 3.452198 3.839660 3.398983 18 H 5.225761 4.245923 3.160015 3.025185 2.975148 19 C 5.801077 4.533402 4.240064 3.726805 2.440895 20 H 6.167219 5.020261 4.801584 4.570256 3.369654 21 H 6.548019 5.264321 4.703663 3.958043 2.883984 22 H 6.093187 4.783278 4.755506 4.114633 2.612230 23 C 3.947409 3.042087 2.535736 1.536797 2.604374 24 C 4.113800 3.664040 2.935880 2.517738 3.944718 25 C 3.010671 3.049260 2.577068 2.991987 4.373257 26 C 2.233184 2.302017 1.557233 2.671349 3.919525 27 H 3.142218 3.268130 2.230707 3.239296 4.562823 28 O 1.372276 2.287435 2.384270 3.770392 4.695327 29 O 3.309059 3.723828 3.611289 4.123781 5.403820 30 H 4.746842 4.254215 3.172736 2.677549 4.185023 31 H 4.856710 4.508153 3.974795 3.479244 4.782430 32 H 3.597586 2.760818 2.840468 2.190477 2.832711 33 H 5.014027 4.021357 3.484455 2.168763 2.888718 34 O 4.722817 3.726945 2.416808 1.438468 2.464310 35 H 5.484271 4.359281 3.201920 1.967578 2.450600 36 O 2.362179 3.634439 4.690731 5.941655 6.373234 37 C 3.653151 4.793642 5.996765 7.169515 7.445132 38 H 4.024963 5.017847 6.295075 7.474148 7.546842 39 H 4.015258 5.023935 6.308672 7.311172 7.558204 40 H 4.376327 5.630324 6.698437 7.946284 8.345623 41 H 3.370525 3.808412 5.305451 6.115551 5.920561 42 H 3.852571 3.357249 4.745840 4.999974 4.305182 43 H 4.296348 3.113983 3.658382 2.934931 2.190225 44 H 4.548252 3.312145 3.935178 3.517309 2.172048 11 12 13 14 15 11 H 0.000000 12 N 2.125515 0.000000 13 C 3.211740 1.452975 0.000000 14 C 3.885800 2.497170 1.542640 0.000000 15 H 4.704033 3.064632 2.187466 1.094492 0.000000 16 H 4.529201 3.343370 2.146167 1.096390 1.760970 17 H 4.079578 2.062421 1.098301 2.167501 2.329299 18 H 3.362215 2.133361 1.105985 2.171124 2.998529 19 C 2.513011 1.444670 2.419064 3.797651 4.300782 20 H 3.591580 2.093409 2.644136 4.067441 4.352177 21 H 2.607858 2.145641 2.784988 4.231205 4.905603 22 H 2.496787 2.099075 3.366668 4.588557 5.041608 23 C 2.847455 3.890692 4.314912 3.884870 4.676253 24 C 4.267083 5.022292 5.064092 4.259906 5.003383 25 C 5.012689 5.218234 5.078883 3.907784 4.363632 26 C 4.771049 4.355039 3.933389 2.558312 2.885879 27 H 5.345884 4.815466 4.089557 2.677125 3.039202 28 O 5.685672 4.954870 4.558569 3.105246 2.894191 29 O 6.055692 6.277012 6.177149 4.927616 5.211315 30 H 4.411256 5.097274 4.922865 4.191114 5.051898 31 H 4.974473 5.977119 6.122448 5.344543 6.057064 32 H 3.189197 4.167112 4.786298 4.308707 4.912146 33 H 2.691818 4.254213 4.821581 4.670408 5.550640 34 O 2.633350 2.995502 2.816394 2.778308 3.857572 35 H 2.217445 2.986799 3.060766 3.449226 4.524892 36 O 7.405098 6.596449 6.545866 5.346166 4.746467 37 C 8.453092 7.664502 7.735600 6.638763 5.981709 38 H 8.569940 7.606788 7.716982 6.761184 6.005632 39 H 8.493278 7.953289 8.188666 7.147365 6.610404 40 H 9.367965 8.536766 8.478196 7.281358 6.584825 41 H 6.824681 6.209406 6.715777 6.036964 5.548764 42 H 4.998443 4.722808 5.678327 5.504489 5.343471 43 H 2.404876 3.380648 4.566221 4.683215 5.152136 44 H 2.566558 2.571928 3.928294 4.419546 4.701690 16 17 18 19 20 16 H 0.000000 17 H 2.706399 0.000000 18 H 2.267918 1.762719 0.000000 19 C 4.522793 2.603005 2.728071 0.000000 20 H 4.776025 2.347672 3.028458 1.097198 0.000000 21 H 4.742355 3.076496 2.634029 1.111420 1.779893 22 H 5.409428 3.578291 3.755023 1.096392 1.766472 23 C 4.264477 5.363183 4.513946 4.987572 5.919830 24 C 4.316241 6.102542 5.152484 6.229866 7.086317 25 C 3.987689 5.981267 5.383452 6.589021 7.289677 26 C 2.647792 4.706492 4.347549 5.784039 6.312324 27 H 2.307390 4.809771 4.299775 6.193122 6.656608 28 O 3.377889 5.090369 5.205243 6.390765 6.760816 29 O 5.021183 7.021751 6.550490 7.660948 8.340404 30 H 4.000942 5.972192 4.787925 6.238735 7.074023 31 H 5.398636 7.169022 6.193225 7.125792 8.031994 32 H 4.868868 5.749124 5.190353 5.265687 6.165534 33 H 5.003625 5.889397 4.855131 5.103198 6.129096 34 O 2.784843 3.897023 2.506378 3.957135 4.769787 35 H 3.529429 4.095126 2.593868 3.621057 4.520301 36 O 5.908404 6.812481 7.448191 7.890003 8.109859 37 C 7.262672 7.923255 8.694226 8.868936 9.037183 38 H 7.467289 7.769085 8.737144 8.705671 8.761262 39 H 7.818295 8.468999 9.138380 9.133071 9.395104 40 H 7.789809 8.645061 9.398754 9.779379 9.922151 41 H 6.940782 6.926129 7.745212 7.202141 7.425036 42 H 6.548646 5.982906 6.648525 5.436973 5.803550 43 H 5.556806 5.311120 5.153666 4.056573 4.924703 44 H 5.431958 4.366520 4.678568 2.925982 3.563403 21 22 23 24 25 21 H 0.000000 22 H 1.781855 0.000000 23 C 5.177132 5.143113 0.000000 24 C 6.358483 6.536019 1.548955 0.000000 25 C 6.911613 6.954250 2.484218 1.518183 0.000000 26 C 6.187081 6.307869 3.002775 2.572768 1.543026 27 H 6.472022 6.856823 3.700880 3.021847 2.162521 28 O 6.983985 6.856140 4.100211 3.788550 2.452283 29 O 8.048074 7.958666 3.423222 2.406584 1.211661 30 H 6.206023 6.681834 2.161358 1.097375 2.169615 31 H 7.227534 7.333038 2.196835 1.093294 2.139095 32 H 5.635340 5.249058 1.096433 2.170701 2.668442 33 H 5.116285 5.158499 1.097279 2.183685 3.441691 34 O 3.814106 4.563899 2.397208 2.884367 3.611908 35 H 3.265593 4.162781 2.798029 3.534513 4.451350 36 O 8.741681 8.087824 6.064304 6.022073 4.690080 37 C 9.791447 8.954045 7.217598 7.253948 5.966603 38 H 9.691076 8.758639 7.685358 7.890908 6.664787 39 H 10.049665 9.106879 7.157542 7.238318 6.051339 40 H 10.676635 9.928519 7.976279 7.838343 6.457615 41 H 8.195413 7.040007 6.207950 6.775832 5.887013 42 H 6.410624 5.016210 5.160492 6.223119 5.855712 43 H 4.634283 3.638071 2.840287 4.297492 4.686359 44 H 3.783964 2.369297 4.098644 5.529274 5.717196 26 27 28 29 30 26 C 0.000000 27 H 1.095866 0.000000 28 O 1.452845 2.065348 0.000000 29 O 2.418365 2.973214 2.740037 0.000000 30 H 2.835716 2.901562 4.224536 3.137571 0.000000 31 H 3.499752 3.939175 4.561822 2.537790 1.784145 32 H 3.273943 4.182685 4.037110 3.325431 3.063396 33 H 4.043229 4.632538 5.192523 4.317121 2.541766 34 O 3.253347 3.362379 4.563436 4.816955 2.456354 35 H 4.183438 4.327907 5.456855 5.636105 3.116124 36 O 4.208462 4.913491 2.855931 4.387629 6.745647 37 C 5.600342 6.327859 4.270671 5.542370 8.048774 38 H 6.126049 6.854301 4.802503 6.386860 8.658380 39 H 5.937629 6.767076 4.743623 5.527156 8.132493 40 H 6.105229 6.706348 4.716042 5.914197 8.587217 41 H 5.545334 6.507683 4.607215 5.805268 7.648133 42 H 5.572230 6.599126 5.207446 6.153218 7.048340 43 H 4.745452 5.681685 5.222754 5.363913 4.979302 44 H 5.308301 6.157155 5.597315 6.487392 6.047361 31 32 33 34 35 31 H 0.000000 32 H 2.551497 0.000000 33 H 2.495578 1.764859 0.000000 34 O 3.831972 3.365150 2.628200 0.000000 35 H 4.353512 3.735761 2.670712 0.966415 0.000000 36 O 6.528350 5.510990 7.116185 7.061212 7.840646 37 C 7.665650 6.534870 8.224688 8.364223 9.099704 38 H 8.385769 7.000654 8.673614 8.685794 9.369885 39 H 7.518887 6.355574 8.100056 8.583382 9.274979 40 H 8.215887 7.351159 9.009079 9.062009 9.850913 41 H 7.231451 5.370232 7.056267 7.483169 8.010592 42 H 6.719320 4.325883 5.747649 6.392894 6.659474 43 H 4.758597 2.257084 3.011464 4.181423 4.189849 44 H 6.195975 3.730836 4.356973 4.628696 4.567372 36 37 38 39 40 36 O 0.000000 37 C 1.416743 0.000000 38 H 2.088545 1.098490 0.000000 39 H 2.086583 1.098595 1.794752 0.000000 40 H 2.014276 1.092906 1.783812 1.784565 0.000000 41 H 2.745167 2.553879 2.336911 2.371166 3.638927 42 H 4.607102 4.883314 4.688814 4.665898 5.974492 43 H 6.116572 6.910344 7.050232 6.713756 7.906895 44 H 6.314131 7.043612 6.922971 7.022442 8.077304 41 42 43 44 41 H 0.000000 42 H 2.439459 0.000000 43 H 4.999394 3.048165 0.000000 44 H 4.945717 2.771999 1.754222 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.182456 -1.472005 -1.610557 2 6 0 0.188069 -1.371910 -0.968478 3 6 0 1.316714 -2.095989 -1.345597 4 6 0 2.570196 -1.819142 -0.787323 5 6 0 2.761069 -0.783834 0.134779 6 6 0 1.623049 -0.059422 0.500241 7 6 0 0.382153 -0.403483 0.004259 8 6 0 -0.648442 0.506695 0.643517 9 6 0 -1.787453 0.711353 -0.369937 10 6 0 -2.246427 -0.729397 -0.760727 11 1 0 -3.155941 -0.600575 -1.382312 12 7 0 -2.536661 -1.557116 0.411939 13 6 0 -2.483434 -0.963747 1.737161 14 6 0 -1.230529 -0.090311 1.954132 15 1 0 -0.441570 -0.656341 2.459174 16 1 0 -1.511320 0.733012 2.621490 17 1 0 -2.476146 -1.790419 2.460228 18 1 0 -3.384364 -0.363593 1.963753 19 6 0 -3.652399 -2.457832 0.236128 20 1 0 -3.642282 -3.228640 1.016894 21 1 0 -4.641424 -1.952767 0.280769 22 1 0 -3.585645 -2.972005 -0.729919 23 6 0 -1.325037 1.573337 -1.555221 24 6 0 -0.769614 2.918838 -1.025697 25 6 0 0.502705 2.632907 -0.248312 26 6 0 0.313244 1.690287 0.958544 27 1 0 0.001617 2.282958 1.826042 28 8 0 1.577828 1.058793 1.294403 29 8 0 1.586681 3.074408 -0.561673 30 1 0 -1.531112 3.376577 -0.381627 31 1 0 -0.537309 3.603380 -1.845898 32 1 0 -0.545994 1.068777 -2.138896 33 1 0 -2.169195 1.755242 -2.232220 34 8 0 -2.857301 1.418332 0.281827 35 1 0 -3.690790 1.145081 -0.123867 36 8 0 3.952713 -0.404783 0.682677 37 6 0 5.114099 -1.114837 0.290035 38 1 0 5.043335 -2.180711 0.546133 39 1 0 5.306620 -1.007392 -0.786210 40 1 0 5.942735 -0.669823 0.846603 41 1 0 3.420626 -2.405147 -1.120478 42 1 0 1.237640 -2.872125 -2.104076 43 1 0 -1.149163 -1.050303 -2.628912 44 1 0 -1.486106 -2.518418 -1.729801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4313358 0.2489717 0.1986746 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2155.4118322502 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.88D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 0.000219 0.000647 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1054.15044185 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0091 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 0.000624101 0.002033983 0.000579058 2 6 -0.001101324 -0.001162121 -0.004626426 3 6 0.004067892 0.000693174 -0.001091498 4 6 0.005915252 -0.000636701 0.001015366 5 6 -0.003293547 0.000981305 0.005384963 6 6 0.001880933 0.000127316 0.002328618 7 6 -0.002055552 -0.001433733 -0.002857826 8 6 -0.001428213 0.000784063 -0.000233291 9 6 -0.000531920 -0.001054953 0.000540925 10 6 0.001106955 0.005477471 -0.001902709 11 1 -0.000093457 -0.000796982 0.000335114 12 7 0.002708578 -0.002998494 0.002706458 13 6 -0.004716035 -0.000711865 0.000409636 14 6 -0.001187845 -0.001859187 0.000406743 15 1 0.000619095 0.000104861 -0.000458101 16 1 0.000994335 0.000062347 0.000123285 17 1 0.000243219 0.000416359 -0.000293224 18 1 0.000951673 0.000444215 -0.000072060 19 6 0.000213342 -0.001426366 -0.002977353 20 1 -0.000409549 0.000595689 0.000430144 21 1 0.000520143 0.000243449 0.000498262 22 1 -0.000413152 0.000392829 0.000488118 23 6 0.001075071 0.002786866 -0.000375549 24 6 0.003255819 -0.000026801 -0.002518118 25 6 -0.002873735 0.001939143 -0.000678367 26 6 0.000380651 -0.001194238 0.000790107 27 1 0.000762870 -0.000231000 0.000176005 28 8 -0.003437839 0.001828172 -0.000247625 29 8 -0.000008778 -0.000615260 0.000710536 30 1 0.000271934 -0.000073440 0.000897986 31 1 -0.000243222 -0.000026602 0.000987046 32 1 -0.001181272 -0.000281744 -0.000704510 33 1 -0.000580796 -0.000361271 -0.000242732 34 8 -0.001024564 -0.002722760 0.004636567 35 1 0.000853587 0.001437565 -0.003697948 36 8 -0.000010988 -0.000860644 -0.001471756 37 6 -0.000303272 0.000531098 0.001393805 38 1 0.000449954 0.000314152 -0.000358178 39 1 0.000476505 -0.000631477 -0.000225990 40 1 -0.000292707 0.000051699 -0.000913811 41 1 -0.000643012 -0.000009913 0.000376149 42 1 -0.000090553 -0.000140170 0.000577110 43 1 -0.000512101 -0.001325813 0.000633740 44 1 -0.000938477 -0.000664219 -0.000478670 ------------------------------------------------------------------- Cartesian Forces: Max 0.005915252 RMS 0.001686815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005607975 RMS 0.000843585 Search for a local minimum. Step number 16 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 11 10 12 13 14 15 16 DE= -6.70D-05 DEPred=-4.64D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 1.7838D-01 2.2253D-01 Trust test= 1.44D+00 RLast= 7.42D-02 DXMaxT set to 1.78D-01 ITU= 1 0 0 -1 0 -1 0 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00146 0.00467 0.00585 0.00706 0.00831 Eigenvalues --- 0.00938 0.01178 0.01408 0.01502 0.01813 Eigenvalues --- 0.01946 0.02029 0.02197 0.02341 0.02448 Eigenvalues --- 0.02628 0.02738 0.02777 0.02801 0.02831 Eigenvalues --- 0.02941 0.03341 0.03614 0.04134 0.04302 Eigenvalues --- 0.04497 0.04760 0.04893 0.04919 0.05060 Eigenvalues --- 0.05166 0.05404 0.05591 0.05746 0.06169 Eigenvalues --- 0.06290 0.06746 0.06952 0.07070 0.07446 Eigenvalues --- 0.07637 0.07781 0.07819 0.08274 0.08487 Eigenvalues --- 0.08834 0.08962 0.09350 0.09576 0.09730 Eigenvalues --- 0.09978 0.10130 0.10664 0.10718 0.11300 Eigenvalues --- 0.11765 0.13217 0.13992 0.15912 0.15972 Eigenvalues --- 0.15996 0.16000 0.16006 0.16008 0.16037 Eigenvalues --- 0.16203 0.16368 0.17339 0.18115 0.18337 Eigenvalues --- 0.19636 0.21286 0.21702 0.22636 0.23688 Eigenvalues --- 0.24420 0.24543 0.24994 0.25101 0.25189 Eigenvalues --- 0.25621 0.26818 0.27114 0.27335 0.27977 Eigenvalues --- 0.28169 0.28773 0.29121 0.30126 0.30568 Eigenvalues --- 0.31643 0.31904 0.31948 0.31960 0.31971 Eigenvalues --- 0.31978 0.31990 0.32020 0.32024 0.32042 Eigenvalues --- 0.32060 0.32090 0.32107 0.32120 0.32202 Eigenvalues --- 0.32497 0.32735 0.33232 0.33373 0.33671 Eigenvalues --- 0.35582 0.36662 0.37324 0.38763 0.43164 Eigenvalues --- 0.44654 0.45858 0.46956 0.49674 0.50917 Eigenvalues --- 0.54887 0.55336 0.55893 0.59694 0.99461 Eigenvalues --- 1.59838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.85935270D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.23175 -1.33104 -1.05906 0.15835 Iteration 1 RMS(Cart)= 0.01179576 RMS(Int)= 0.00050667 Iteration 2 RMS(Cart)= 0.00053063 RMS(Int)= 0.00001331 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86630 -0.00020 -0.00090 0.00023 -0.00068 2.86562 R2 2.93103 -0.00008 -0.00201 -0.00063 -0.00264 2.92839 R3 2.08384 -0.00154 0.00027 -0.00016 0.00010 2.08394 R4 2.07130 0.00005 0.00000 0.00002 0.00002 2.07132 R5 2.63232 0.00561 0.00053 0.00024 0.00078 2.63310 R6 2.61967 0.00281 0.00057 0.00007 0.00064 2.62031 R7 2.64530 0.00380 0.00018 -0.00007 0.00011 2.64541 R8 2.05618 -0.00033 0.00000 0.00004 0.00005 2.05623 R9 2.64465 0.00534 0.00086 0.00045 0.00130 2.64595 R10 2.05070 -0.00036 -0.00015 0.00004 -0.00011 2.05059 R11 2.64117 0.00222 -0.00030 -0.00015 -0.00045 2.64073 R12 2.57993 -0.00166 -0.00030 -0.00030 -0.00060 2.57933 R13 2.60769 0.00378 0.00047 0.00019 0.00066 2.60834 R14 2.59323 0.00307 0.00015 0.00009 0.00023 2.59346 R15 2.86541 0.00107 -0.00060 -0.00028 -0.00087 2.86454 R16 2.90694 0.00009 -0.00264 0.00013 -0.00251 2.90443 R17 2.93544 0.00159 0.00038 -0.00003 0.00037 2.93581 R18 2.94274 0.00051 0.00180 0.00094 0.00274 2.94549 R19 2.95132 0.00028 0.00110 0.00078 0.00189 2.95321 R20 2.90412 0.00197 -0.00034 0.00085 0.00050 2.90463 R21 2.71831 -0.00009 -0.00014 -0.00225 -0.00239 2.71592 R22 2.09596 -0.00055 -0.00021 0.00047 0.00026 2.09622 R23 2.76734 0.00321 0.00027 -0.00020 0.00005 2.76739 R24 2.74572 0.00223 -0.00090 0.00055 -0.00038 2.74535 R25 2.73003 0.00137 0.00069 0.00017 0.00087 2.73090 R26 2.91517 -0.00024 -0.00018 0.00011 -0.00007 2.91510 R27 2.07549 -0.00043 0.00054 0.00043 0.00096 2.07645 R28 2.09001 -0.00070 -0.00060 -0.00033 -0.00093 2.08908 R29 2.06829 -0.00019 -0.00010 0.00014 0.00003 2.06832 R30 2.07188 -0.00097 -0.00006 -0.00037 -0.00043 2.07144 R31 2.07340 -0.00052 -0.00021 0.00015 -0.00006 2.07335 R32 2.10028 -0.00069 -0.00028 -0.00003 -0.00031 2.09997 R33 2.07188 -0.00044 0.00025 -0.00003 0.00022 2.07210 R34 2.92710 -0.00100 -0.00180 0.00079 -0.00101 2.92609 R35 2.07196 -0.00139 0.00186 -0.00090 0.00096 2.07292 R36 2.07356 0.00011 -0.00034 0.00082 0.00047 2.07403 R37 2.86895 0.00014 0.00038 0.00028 0.00067 2.86962 R38 2.07374 -0.00053 0.00076 -0.00020 0.00055 2.07429 R39 2.06603 -0.00009 -0.00070 0.00011 -0.00059 2.06543 R40 2.91590 0.00135 -0.00009 0.00044 0.00036 2.91626 R41 2.28971 0.00015 0.00022 0.00004 0.00026 2.28996 R42 2.07089 -0.00066 0.00007 -0.00001 0.00006 2.07095 R43 2.74548 -0.00057 -0.00253 -0.00117 -0.00371 2.74177 R44 1.82626 0.00362 0.00116 0.00061 0.00177 1.82803 R45 2.67726 0.00022 0.00003 0.00007 0.00010 2.67736 R46 2.07585 -0.00001 0.00011 0.00004 0.00015 2.07600 R47 2.07604 -0.00015 0.00011 0.00011 0.00022 2.07626 R48 2.06529 -0.00077 -0.00008 -0.00006 -0.00014 2.06515 A1 1.93509 0.00053 -0.00180 0.00088 -0.00092 1.93417 A2 1.91603 -0.00007 -0.00027 -0.00010 -0.00036 1.91566 A3 1.93839 0.00019 0.00107 0.00017 0.00123 1.93963 A4 1.92155 -0.00020 0.00124 0.00013 0.00136 1.92292 A5 1.90356 -0.00086 -0.00085 -0.00107 -0.00192 1.90164 A6 1.84729 0.00039 0.00075 -0.00006 0.00069 1.84799 A7 2.19347 0.00102 -0.00041 0.00020 -0.00021 2.19326 A8 2.05969 -0.00096 0.00054 -0.00023 0.00031 2.06000 A9 2.02602 -0.00008 -0.00008 -0.00004 -0.00012 2.02590 A10 2.11153 -0.00007 0.00012 0.00031 0.00043 2.11196 A11 2.09511 0.00052 0.00019 -0.00013 0.00006 2.09517 A12 2.07619 -0.00046 -0.00028 -0.00017 -0.00045 2.07574 A13 2.13082 -0.00061 0.00000 -0.00013 -0.00013 2.13069 A14 2.06293 0.00097 0.00020 0.00015 0.00035 2.06328 A15 2.08849 -0.00036 -0.00018 -0.00001 -0.00019 2.08831 A16 2.03160 0.00005 -0.00030 -0.00035 -0.00066 2.03094 A17 2.20045 -0.00021 -0.00002 0.00005 0.00003 2.20048 A18 2.05089 0.00016 0.00031 0.00028 0.00060 2.05149 A19 2.10480 0.00078 0.00057 0.00064 0.00121 2.10602 A20 2.21493 0.00065 -0.00075 -0.00023 -0.00098 2.21395 A21 1.96226 -0.00142 0.00023 -0.00040 -0.00017 1.96209 A22 2.15590 -0.00011 -0.00037 -0.00043 -0.00081 2.15509 A23 2.23954 0.00032 0.00030 -0.00014 0.00017 2.23971 A24 1.88599 -0.00022 0.00007 0.00058 0.00064 1.88663 A25 1.88112 -0.00023 -0.00122 0.00096 -0.00026 1.88086 A26 1.96027 -0.00006 0.00080 -0.00044 0.00036 1.96062 A27 1.69288 0.00049 -0.00044 -0.00025 -0.00069 1.69219 A28 1.90661 0.00028 0.00104 -0.00035 0.00070 1.90730 A29 2.08223 -0.00033 0.00023 0.00022 0.00045 2.08268 A30 1.93141 -0.00015 -0.00055 -0.00013 -0.00067 1.93073 A31 1.83353 0.00018 -0.00089 0.00032 -0.00057 1.83295 A32 1.93902 0.00055 -0.00324 0.00214 -0.00109 1.93792 A33 1.89397 -0.00066 -0.00404 -0.00152 -0.00556 1.88841 A34 1.99640 -0.00074 -0.00373 0.00074 -0.00300 1.99340 A35 1.92645 0.00028 0.00277 -0.00250 0.00027 1.92672 A36 1.87295 0.00037 0.00870 0.00063 0.00932 1.88227 A37 1.95755 0.00075 0.00109 0.00078 0.00187 1.95943 A38 1.88710 0.00009 -0.00142 0.00033 -0.00111 1.88600 A39 1.87978 -0.00038 0.00102 -0.00134 -0.00032 1.87946 A40 1.84842 0.00011 -0.00020 0.00038 0.00018 1.84860 A41 1.95983 -0.00048 0.00119 -0.00012 0.00104 1.96087 A42 1.93040 -0.00005 -0.00185 0.00004 -0.00180 1.92860 A43 2.08550 -0.00025 0.00196 0.00218 0.00412 2.08963 A44 1.99108 -0.00044 -0.00111 0.00035 -0.00069 1.99039 A45 1.97567 0.00033 -0.00126 -0.00101 -0.00219 1.97348 A46 1.97062 -0.00037 0.00120 0.00225 0.00340 1.97402 A47 1.86850 -0.00032 -0.00152 0.00016 -0.00134 1.86716 A48 1.95911 -0.00011 -0.00126 -0.00124 -0.00249 1.95662 A49 1.90517 0.00032 0.00017 -0.00068 -0.00050 1.90467 A50 1.90238 0.00040 0.00078 -0.00090 -0.00010 1.90228 A51 1.85351 0.00011 0.00058 0.00033 0.00090 1.85441 A52 1.98590 0.00016 0.00104 0.00085 0.00189 1.98778 A53 1.89438 0.00010 -0.00141 0.00003 -0.00137 1.89301 A54 1.89750 -0.00038 -0.00102 -0.00147 -0.00248 1.89502 A55 1.93643 -0.00011 0.00023 0.00057 0.00081 1.93724 A56 1.87841 0.00002 0.00027 -0.00038 -0.00011 1.87830 A57 1.86722 0.00019 0.00087 0.00033 0.00119 1.86841 A58 1.92227 -0.00065 -0.00060 0.00021 -0.00039 1.92189 A59 1.98127 0.00001 -0.00066 -0.00075 -0.00141 1.97987 A60 1.93114 -0.00068 0.00040 -0.00002 0.00039 1.93153 A61 1.87431 0.00043 0.00011 0.00001 0.00012 1.87442 A62 1.87232 0.00075 0.00007 0.00002 0.00010 1.87242 A63 1.87831 0.00025 0.00072 0.00057 0.00129 1.87959 A64 1.90864 -0.00039 -0.00170 0.00079 -0.00090 1.90774 A65 1.94578 -0.00020 0.00346 -0.00200 0.00147 1.94724 A66 1.91490 0.00016 -0.00253 0.00159 -0.00096 1.91395 A67 1.90386 0.00024 0.00118 0.00073 0.00191 1.90577 A68 1.92067 0.00013 -0.00091 -0.00020 -0.00112 1.91954 A69 1.86969 0.00008 0.00055 -0.00094 -0.00039 1.86931 A70 1.88805 0.00102 0.00038 0.00118 0.00162 1.88967 A71 1.89036 -0.00010 -0.00225 -0.00064 -0.00291 1.88744 A72 1.94294 0.00059 -0.00077 0.00072 -0.00006 1.94288 A73 1.93861 -0.00119 0.00222 -0.00070 0.00153 1.94014 A74 1.90075 -0.00050 -0.00186 -0.00098 -0.00286 1.89789 A75 1.90349 0.00017 0.00226 0.00042 0.00271 1.90619 A76 1.99615 0.00012 0.00133 0.00096 0.00232 1.99847 A77 2.15159 0.00099 -0.00045 -0.00058 -0.00111 2.15048 A78 2.13497 -0.00112 -0.00084 -0.00047 -0.00139 2.13358 A79 1.96266 0.00010 0.00037 -0.00016 0.00024 1.96290 A80 1.97750 -0.00042 -0.00175 -0.00122 -0.00297 1.97453 A81 1.82754 0.00066 0.00088 0.00051 0.00138 1.82892 A82 1.90041 0.00014 0.00160 -0.00002 0.00157 1.90198 A83 1.91714 -0.00020 -0.00127 0.00084 -0.00044 1.91670 A84 1.87506 -0.00029 0.00006 0.00014 0.00021 1.87528 A85 1.82253 0.00061 0.00008 0.00068 0.00076 1.82330 A86 1.88838 -0.00097 -0.00018 -0.00046 -0.00064 1.88774 A87 2.05460 0.00011 0.00016 0.00024 0.00040 2.05499 A88 1.94861 0.00017 -0.00015 -0.00014 -0.00030 1.94831 A89 1.94566 0.00044 -0.00001 0.00018 0.00018 1.94583 A90 1.85076 -0.00069 0.00006 -0.00017 -0.00011 1.85066 A91 1.91196 -0.00081 -0.00061 -0.00017 -0.00078 1.91117 A92 1.90203 0.00052 0.00058 0.00037 0.00095 1.90298 A93 1.90308 0.00041 0.00018 -0.00005 0.00013 1.90321 D1 2.95072 0.00029 0.00053 0.00093 0.00146 2.95219 D2 -0.29103 0.00007 0.00112 0.00009 0.00121 -0.28981 D3 -1.20550 0.00034 0.00071 0.00161 0.00233 -1.20317 D4 1.83594 0.00012 0.00131 0.00076 0.00208 1.83801 D5 0.83135 0.00089 0.00211 0.00158 0.00369 0.83504 D6 -2.41040 0.00067 0.00270 0.00073 0.00344 -2.40696 D7 0.85673 -0.00013 0.00002 -0.00155 -0.00153 0.85520 D8 2.88834 0.00048 -0.00049 -0.00044 -0.00093 2.88741 D9 -1.30834 0.00026 -0.00292 -0.00096 -0.00386 -1.31220 D10 -1.26699 -0.00026 0.00072 -0.00210 -0.00138 -1.26837 D11 0.76461 0.00035 0.00021 -0.00099 -0.00078 0.76383 D12 2.85112 0.00012 -0.00221 -0.00151 -0.00370 2.84741 D13 2.99645 -0.00012 -0.00039 -0.00149 -0.00188 2.99458 D14 -1.25513 0.00049 -0.00090 -0.00038 -0.00128 -1.25640 D15 0.83138 0.00026 -0.00332 -0.00090 -0.00420 0.82718 D16 3.01401 -0.00030 0.00103 -0.00046 0.00057 3.01458 D17 -0.09851 -0.00034 -0.00034 -0.00086 -0.00120 -0.09972 D18 -0.02914 -0.00004 0.00041 0.00038 0.00079 -0.02835 D19 3.14153 -0.00009 -0.00096 -0.00002 -0.00098 3.14054 D20 -2.94462 0.00042 -0.00025 0.00057 0.00031 -2.94431 D21 0.12554 0.00029 -0.00037 0.00082 0.00045 0.12599 D22 0.10642 0.00030 0.00026 -0.00018 0.00008 0.10649 D23 -3.10661 0.00017 0.00014 0.00007 0.00021 -3.10639 D24 -0.03731 -0.00019 -0.00033 -0.00002 -0.00034 -0.03765 D25 -3.13208 -0.00007 -0.00097 -0.00022 -0.00119 -3.13327 D26 3.07552 -0.00013 0.00104 0.00038 0.00142 3.07694 D27 -0.01925 0.00000 0.00040 0.00018 0.00057 -0.01868 D28 0.02989 0.00017 -0.00045 -0.00059 -0.00104 0.02885 D29 -3.08685 0.00007 -0.00016 0.00050 0.00034 -3.08651 D30 3.12399 0.00008 0.00021 -0.00038 -0.00017 3.12382 D31 0.00725 -0.00002 0.00050 0.00072 0.00121 0.00846 D32 0.04398 0.00010 0.00116 0.00084 0.00199 0.04597 D33 -3.04112 0.00012 -0.00013 0.00059 0.00045 -3.04067 D34 -3.12026 0.00019 0.00089 -0.00016 0.00073 -3.11953 D35 0.07783 0.00021 -0.00040 -0.00041 -0.00082 0.07702 D36 0.00150 0.00017 -0.00571 -0.00708 -0.01279 -0.01129 D37 -3.11500 0.00007 -0.00541 -0.00596 -0.01137 -3.12638 D38 -0.11710 -0.00038 -0.00111 -0.00048 -0.00159 -0.11869 D39 3.08342 -0.00030 -0.00102 -0.00067 -0.00169 3.08173 D40 2.97562 -0.00035 -0.00003 -0.00026 -0.00028 2.97534 D41 -0.10704 -0.00026 0.00006 -0.00045 -0.00039 -0.10743 D42 2.77873 0.00042 0.00160 0.00139 0.00299 2.78172 D43 -0.31025 0.00038 0.00039 0.00113 0.00152 -0.30874 D44 -0.48102 -0.00016 -0.00136 -0.00043 -0.00180 -0.48282 D45 1.61996 0.00000 -0.00039 -0.00050 -0.00089 1.61908 D46 -2.64280 0.00006 -0.00097 -0.00092 -0.00188 -2.64468 D47 2.59795 -0.00027 -0.00148 -0.00024 -0.00172 2.59622 D48 -1.58425 -0.00011 -0.00051 -0.00031 -0.00081 -1.58506 D49 0.43617 -0.00005 -0.00109 -0.00072 -0.00181 0.43436 D50 0.94476 -0.00049 0.00123 -0.00126 -0.00003 0.94474 D51 -1.22287 -0.00003 0.00828 -0.00364 0.00464 -1.21822 D52 3.00523 -0.00040 0.00204 -0.00472 -0.00268 3.00255 D53 -1.18967 -0.00045 0.00039 -0.00110 -0.00072 -1.19039 D54 2.92589 0.00001 0.00744 -0.00348 0.00395 2.92984 D55 0.87080 -0.00036 0.00119 -0.00457 -0.00337 0.86742 D56 2.84830 -0.00021 -0.00006 -0.00077 -0.00084 2.84746 D57 0.68067 0.00025 0.00699 -0.00315 0.00383 0.68450 D58 -1.37442 -0.00012 0.00074 -0.00423 -0.00349 -1.37792 D59 -1.57048 -0.00008 0.00489 0.00441 0.00931 -1.56117 D60 0.59460 -0.00003 0.00487 0.00578 0.01064 0.60524 D61 2.61981 0.00004 0.00459 0.00539 0.00998 2.62979 D62 0.51570 -0.00022 0.00456 0.00511 0.00968 0.52537 D63 2.68078 -0.00016 0.00454 0.00647 0.01101 2.69179 D64 -1.57719 -0.00009 0.00426 0.00608 0.01035 -1.56685 D65 2.84197 -0.00056 0.00530 0.00501 0.01032 2.85229 D66 -1.27614 -0.00051 0.00528 0.00637 0.01165 -1.26449 D67 0.74907 -0.00043 0.00500 0.00598 0.01099 0.76006 D68 1.46923 0.00000 0.00008 0.00260 0.00266 1.47189 D69 -2.64959 -0.00006 0.00113 0.00149 0.00263 -2.64697 D70 -0.61165 -0.00022 0.00085 0.00136 0.00221 -0.60944 D71 -0.53684 0.00008 0.00176 0.00151 0.00327 -0.53358 D72 1.62752 0.00002 0.00282 0.00040 0.00323 1.63075 D73 -2.61772 -0.00014 0.00254 0.00027 0.00281 -2.61491 D74 -2.77067 0.00013 0.00058 0.00195 0.00251 -2.76816 D75 -0.60630 0.00007 0.00163 0.00084 0.00247 -0.60383 D76 1.43164 -0.00009 0.00135 0.00070 0.00205 1.43369 D77 -1.21849 0.00025 -0.00257 0.00264 0.00007 -1.21842 D78 3.00992 -0.00032 -0.00130 0.00160 0.00029 3.01021 D79 0.90128 -0.00005 0.00041 0.00137 0.00178 0.90306 D80 0.91229 0.00063 -0.00951 0.00600 -0.00350 0.90880 D81 -1.14248 0.00006 -0.00824 0.00496 -0.00328 -1.14576 D82 3.03206 0.00033 -0.00653 0.00473 -0.00178 3.03028 D83 3.02633 0.00080 0.00130 0.00547 0.00677 3.03310 D84 0.97156 0.00023 0.00256 0.00443 0.00698 0.97854 D85 -1.13708 0.00050 0.00428 0.00420 0.00848 -1.12861 D86 -0.97429 0.00025 -0.00980 0.00444 -0.00536 -0.97965 D87 1.13249 0.00017 -0.00724 0.00460 -0.00263 1.12986 D88 -3.08242 0.00024 -0.00603 0.00321 -0.00281 -3.08523 D89 -3.04636 0.00013 -0.00370 0.00195 -0.00177 -3.04813 D90 -0.93958 0.00004 -0.00114 0.00211 0.00096 -0.93862 D91 1.12870 0.00011 0.00007 0.00071 0.00077 1.12948 D92 1.09352 -0.00001 -0.01123 0.00420 -0.00704 1.08648 D93 -3.08289 -0.00010 -0.00866 0.00435 -0.00431 -3.08719 D94 -1.01460 -0.00003 -0.00746 0.00296 -0.00450 -1.01910 D95 -2.61412 -0.00084 -0.03624 -0.06582 -0.10206 -2.71618 D96 -0.61364 -0.00085 -0.03806 -0.06763 -0.10571 -0.71935 D97 1.57234 -0.00135 -0.03507 -0.06789 -0.10294 1.46940 D98 2.24929 0.00062 -0.00222 -0.00587 -0.00810 2.24119 D99 -1.61741 0.00027 -0.00314 -0.00431 -0.00745 -1.62486 D100 0.08560 0.00026 -0.00510 -0.00583 -0.01094 0.07467 D101 2.50209 -0.00009 -0.00601 -0.00426 -0.01029 2.49180 D102 -1.97512 0.00047 -0.00438 -0.00625 -0.01063 -1.98575 D103 0.44137 0.00011 -0.00529 -0.00469 -0.00998 0.43138 D104 -0.79759 -0.00041 0.00952 0.01010 0.01962 -0.77797 D105 -2.89468 -0.00037 0.00960 0.00949 0.01910 -2.87559 D106 1.36123 -0.00025 0.01050 0.00967 0.02016 1.38139 D107 3.06317 0.00024 0.01039 0.00804 0.01843 3.08160 D108 0.96608 0.00027 0.01047 0.00743 0.01790 0.98398 D109 -1.06119 0.00039 0.01137 0.00761 0.01897 -1.04222 D110 2.86514 0.00039 0.00116 -0.00043 0.00075 2.86589 D111 -1.31582 0.00047 0.00042 -0.00078 -0.00034 -1.31616 D112 0.79802 0.00030 0.00119 -0.00058 0.00063 0.79865 D113 -0.95552 -0.00016 0.00165 0.00234 0.00398 -0.95154 D114 1.14671 -0.00008 0.00091 0.00200 0.00289 1.14960 D115 -3.02264 -0.00025 0.00168 0.00219 0.00386 -3.01878 D116 0.45851 0.00052 -0.00801 -0.00939 -0.01741 0.44110 D117 -1.68368 0.00035 -0.00711 -0.01050 -0.01762 -1.70129 D118 2.56216 0.00017 -0.00844 -0.01098 -0.01943 2.54273 D119 2.53445 0.00010 -0.00904 -0.00823 -0.01728 2.51716 D120 0.39226 -0.00007 -0.00814 -0.00934 -0.01749 0.37477 D121 -1.64509 -0.00025 -0.00947 -0.00982 -0.01930 -1.66439 D122 -1.73129 0.00064 -0.00782 -0.00871 -0.01654 -1.74783 D123 2.40971 0.00046 -0.00693 -0.00982 -0.01674 2.39297 D124 0.37236 0.00028 -0.00826 -0.01030 -0.01855 0.35381 D125 1.16749 -0.00088 0.00401 -0.00407 -0.00004 1.16745 D126 -0.93535 0.00001 0.00239 -0.00354 -0.00113 -0.93648 D127 -3.02794 -0.00050 0.00151 -0.00409 -0.00257 -3.03051 D128 -0.96464 -0.00055 0.00007 -0.00256 -0.00249 -0.96713 D129 -3.06748 0.00035 -0.00155 -0.00203 -0.00358 -3.07106 D130 1.12311 -0.00016 -0.00243 -0.00259 -0.00501 1.11810 D131 -3.01109 -0.00085 -0.00076 -0.00174 -0.00249 -3.01358 D132 1.16926 0.00004 -0.00238 -0.00121 -0.00358 1.16568 D133 -0.92334 -0.00047 -0.00326 -0.00176 -0.00502 -0.92835 D134 -1.04278 0.00073 0.00613 0.00102 0.00714 -1.03563 D135 2.06638 0.00031 0.00327 -0.00187 0.00141 2.06779 D136 1.02968 0.00055 0.00491 0.00056 0.00548 1.03516 D137 -2.14435 0.00012 0.00205 -0.00233 -0.00025 -2.14460 D138 3.12629 -0.00029 0.00794 0.00002 0.00794 3.13423 D139 -0.04774 -0.00072 0.00508 -0.00287 0.00221 -0.04553 D140 0.71515 -0.00089 -0.00912 -0.00018 -0.00929 0.70586 D141 -1.49136 -0.00053 -0.00832 0.00154 -0.00679 -1.49815 D142 2.74294 -0.00014 -0.00860 0.00089 -0.00771 2.73522 D143 -2.39435 -0.00051 -0.00633 0.00268 -0.00363 -2.39797 D144 1.68232 -0.00015 -0.00553 0.00440 -0.00113 1.68120 D145 -0.36657 0.00024 -0.00581 0.00375 -0.00205 -0.36862 D146 0.58818 -0.00005 -0.00093 -0.00147 -0.00240 0.58578 D147 -1.52308 -0.00044 -0.00122 -0.00201 -0.00325 -1.52633 D148 2.69547 -0.00033 -0.00247 -0.00254 -0.00502 2.69046 D149 -1.05804 0.00016 0.00393 0.00554 0.00947 -1.04857 D150 1.08675 -0.00045 0.00302 0.00534 0.00836 1.09511 D151 -3.12741 -0.00014 0.00327 0.00528 0.00855 -3.11886 Item Value Threshold Converged? Maximum Force 0.005608 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.149755 0.001800 NO RMS Displacement 0.011825 0.001200 NO Predicted change in Energy=-1.503066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006017 0.098218 -0.050288 2 6 0 0.050521 0.024440 1.463283 3 6 0 1.211904 0.005890 2.232923 4 6 0 1.153119 0.088173 3.629158 5 6 0 -0.058535 0.236699 4.314967 6 6 0 -1.215642 0.263009 3.531912 7 6 0 -1.144023 0.092698 2.164057 8 6 0 -2.557221 0.086160 1.615760 9 6 0 -2.512660 0.676424 0.197367 10 6 0 -1.443349 -0.173679 -0.561681 11 1 0 -1.497250 0.146389 -1.622404 12 7 0 -1.691706 -1.612326 -0.446824 13 6 0 -2.885231 -2.085292 0.233144 14 6 0 -3.161276 -1.343975 1.557484 15 1 0 -2.784447 -1.914475 2.412166 16 1 0 -4.248498 -1.268911 1.675316 17 1 0 -2.733080 -3.153066 0.443123 18 1 0 -3.782849 -2.021124 -0.408945 19 6 0 -1.389656 -2.359520 -1.646351 20 1 0 -1.324441 -3.430547 -1.417380 21 1 0 -2.150443 -2.236650 -2.446971 22 1 0 -0.420207 -2.054860 -2.058274 23 6 0 -2.209105 2.182722 0.235925 24 6 0 -3.259674 2.894082 1.123551 25 6 0 -3.062366 2.433159 2.556931 26 6 0 -3.209747 0.911279 2.765928 27 1 0 -4.268497 0.673523 2.919280 28 8 0 -2.495541 0.507632 3.962608 29 8 0 -2.771962 3.184924 3.461899 30 1 0 -4.257706 2.624641 0.754488 31 1 0 -3.142824 3.980103 1.084662 32 1 0 -1.206487 2.381978 0.633835 33 1 0 -2.239509 2.591720 -0.782096 34 8 0 -3.807509 0.503253 -0.401739 35 1 0 -3.697276 0.501727 -1.362789 36 8 0 -0.205719 0.385523 5.663746 37 6 0 0.966251 0.378425 6.459828 38 1 0 1.518685 -0.565751 6.358816 39 1 0 1.627899 1.219104 6.209539 40 1 0 0.629387 0.485355 7.493932 41 1 0 2.085928 0.077639 4.183464 42 1 0 2.185150 -0.047834 1.749304 43 1 0 0.336577 1.090451 -0.388238 44 1 0 0.677520 -0.626736 -0.507071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516422 0.000000 3 C 2.589383 1.393377 0.000000 4 C 3.857722 2.431213 1.399892 0.000000 5 C 4.367766 2.861651 2.449937 1.400178 0.000000 6 C 3.784509 2.437070 2.765223 2.377194 1.397413 7 C 2.489661 1.386607 2.358531 2.724592 2.413593 8 C 3.047049 2.612926 3.820162 4.221422 3.681279 9 C 2.584360 2.932154 4.297148 5.055805 4.813597 10 C 1.549637 2.524160 3.859071 4.936937 5.086042 11 H 2.167406 3.454263 4.714107 5.882750 6.109864 12 N 2.434081 3.059880 4.269732 5.253414 5.362909 13 C 3.624627 3.818750 5.015842 5.706587 5.481162 14 C 3.823678 3.492431 4.626343 4.995686 4.441761 15 H 4.223066 3.563259 4.437426 4.582150 3.959646 16 H 4.779686 4.494361 5.634894 5.902257 5.175945 17 H 4.272139 4.345769 5.361463 5.979882 5.799558 18 H 4.345654 4.731204 6.002983 6.717082 6.425233 19 C 3.240734 4.174590 5.235652 6.347276 6.636984 20 H 4.007414 4.703794 5.618439 6.632288 6.921779 21 H 3.974200 5.024626 6.183508 7.296415 7.497823 22 H 2.973098 4.116606 5.032380 6.278124 6.782349 23 C 3.046420 3.357156 4.519944 5.215909 5.005051 24 C 4.447588 4.394047 5.437588 5.798614 5.243482 25 C 4.646592 4.085102 4.926053 4.941553 4.115596 26 C 4.342353 3.621149 4.544757 4.522971 3.575573 27 H 5.226667 4.603820 5.563418 5.499135 4.456741 28 O 4.740114 3.600351 4.121735 3.687798 2.477208 29 O 5.432648 4.685033 5.242883 5.002409 4.096637 30 H 5.010723 5.081758 6.241816 6.631322 6.001026 31 H 5.118271 5.097850 6.006374 6.330616 5.827588 32 H 2.669216 2.797506 3.748532 4.449859 4.412567 33 H 3.426600 4.108150 5.262044 6.102199 6.023522 34 O 3.839130 4.311841 5.690634 6.405330 6.031018 35 H 3.938385 4.718101 6.105330 6.972582 6.748896 36 O 5.724736 4.223734 3.731530 2.464630 1.364923 37 C 6.588279 5.092085 4.250394 2.851641 2.381324 38 H 6.621343 5.144907 4.176587 2.830598 2.703492 39 H 6.565934 5.142206 4.178326 2.857058 2.720033 40 H 7.580822 6.075875 5.314831 3.920271 3.262037 41 H 4.722426 3.397807 2.138615 1.085126 2.154371 42 H 2.839203 2.154918 1.088110 2.148823 3.420192 43 H 1.102773 2.155536 2.968662 4.220281 4.796368 44 H 1.096098 2.167822 2.862402 4.224415 4.953720 6 7 8 9 10 6 C 0.000000 7 C 1.380276 0.000000 8 C 2.345794 1.515851 0.000000 9 C 3.601716 2.466125 1.536957 0.000000 10 C 4.123112 2.755033 2.459569 1.562772 0.000000 11 H 5.163320 3.803280 3.407766 2.150247 1.109271 12 N 4.424235 3.166033 2.808598 2.515418 1.464439 13 C 4.379945 3.391736 2.595076 2.786963 2.522902 14 C 3.204100 2.549759 1.553565 2.520443 2.968456 15 H 2.907992 2.604092 2.165279 3.419351 3.697660 16 H 3.871943 3.424998 2.167989 2.996964 3.751340 17 H 4.849000 4.002712 3.449433 3.843693 3.398498 18 H 5.228591 4.248763 3.168949 3.042657 2.984902 19 C 5.807095 4.537943 4.240982 3.725238 2.440757 20 H 6.176543 5.027177 4.804884 4.570173 3.369503 21 H 6.547457 5.263110 4.697520 3.950914 2.882733 22 H 6.103722 4.792077 4.759130 4.114145 2.612557 23 C 3.941547 3.036493 2.533910 1.537064 2.602918 24 C 4.111060 3.661472 2.936007 2.516714 3.943374 25 C 3.011732 3.051581 2.578639 2.992630 4.375222 26 C 2.232362 2.302073 1.558685 2.671814 3.920495 27 H 3.140663 3.266506 2.229939 3.239102 4.562489 28 O 1.372400 2.287696 2.385192 3.769061 4.694730 29 O 3.311287 3.727793 3.613403 4.125164 5.406905 30 H 4.748215 4.253545 3.174480 2.674158 4.181328 31 H 4.849727 4.502467 3.973385 3.478317 4.780435 32 H 3.590120 2.754321 2.838915 2.192146 2.831386 33 H 5.008180 4.015597 3.482597 2.168483 2.886154 34 O 4.716896 3.721025 2.409873 1.437202 2.464360 35 H 5.493050 4.373220 3.216236 1.966703 2.485585 36 O 2.362133 3.635104 4.690989 5.940362 6.371843 37 C 3.653310 4.794637 5.997106 7.170080 7.443963 38 H 4.019300 5.011942 6.287653 7.467141 7.537947 39 H 4.021135 5.031725 6.316771 7.320173 7.564511 40 H 4.376205 5.630872 6.698264 7.946624 8.344068 41 H 3.370348 3.809306 5.305847 6.115106 5.919068 42 H 3.852234 3.357851 4.746144 5.000248 4.303777 43 H 4.296699 3.114787 3.660420 2.938112 2.190033 44 H 4.548526 3.312179 3.934232 3.517344 2.169407 11 12 13 14 15 11 H 0.000000 12 N 2.124354 0.000000 13 C 3.217133 1.452775 0.000000 14 C 3.886111 2.499780 1.542605 0.000000 15 H 4.709755 3.075582 2.188030 1.094509 0.000000 16 H 4.521879 3.340448 2.145888 1.096161 1.761574 17 H 4.084126 2.061636 1.098810 2.167479 2.326774 18 H 3.375583 2.131063 1.105492 2.170651 2.994469 19 C 2.508333 1.445130 2.417529 3.799281 4.314519 20 H 3.586972 2.093511 2.640077 4.071556 4.369842 21 H 2.604889 2.144950 2.783135 4.225437 4.910904 22 H 2.489076 2.099838 3.365689 4.592660 5.059069 23 C 2.847240 3.890532 4.321237 3.884680 4.674833 24 C 4.265702 5.023177 5.072198 4.261350 5.000858 25 C 5.014553 5.221801 5.084070 3.908378 4.358912 26 C 4.772333 4.358303 3.936972 2.559073 2.879394 27 H 5.346455 4.816183 4.091432 2.674084 3.026103 28 O 5.685019 4.958171 4.558949 3.107454 2.890318 29 O 6.058690 6.281614 6.181656 4.928416 5.206338 30 H 4.405844 5.096999 4.933453 4.194863 5.051926 31 H 4.973277 5.977161 6.130289 5.345064 6.052829 32 H 3.189517 4.166261 4.789075 4.307790 4.910389 33 H 2.690113 4.252823 4.829297 4.670437 5.550320 34 O 2.637171 2.992379 2.820326 2.769192 3.848393 35 H 2.243609 3.054591 3.146281 3.495985 4.574011 36 O 7.403595 6.598380 6.540348 5.346762 4.744744 37 C 8.452524 7.663528 7.724986 6.635972 5.975675 38 H 8.561710 7.597280 7.695930 6.749848 5.992666 39 H 8.500388 7.958890 8.185638 7.151726 6.611214 40 H 9.367234 8.534831 8.466393 7.277155 6.575545 41 H 6.822902 6.210158 6.707885 6.037376 5.552168 42 H 4.996620 4.722354 5.670868 5.504639 5.349826 43 H 2.403610 3.379700 4.566345 4.684788 5.158744 44 H 2.563458 2.566759 3.920268 4.417372 4.708018 16 17 18 19 20 16 H 0.000000 17 H 2.713822 0.000000 18 H 2.264243 1.763329 0.000000 19 C 4.516180 2.607759 2.715338 0.000000 20 H 4.773631 2.350049 3.007854 1.097168 0.000000 21 H 4.725632 3.087383 2.620067 1.111255 1.779811 22 H 5.404925 3.579445 3.745502 1.096508 1.766606 23 C 4.259664 5.365456 4.534848 4.984619 5.918178 24 C 4.314247 6.108051 5.175085 6.226529 7.085364 25 C 3.986161 5.981850 5.399644 6.590548 7.293736 26 C 2.649843 4.705480 4.359731 5.786110 6.317112 27 H 2.306707 4.809537 4.309764 6.191290 6.657138 28 O 3.385361 5.083691 5.211741 6.395621 6.769417 29 O 5.020825 7.020302 6.565688 7.664585 8.346684 30 H 4.000969 5.983589 4.812712 6.231501 7.070103 31 H 5.396622 7.173672 6.217332 7.121998 8.030222 32 H 4.864925 5.744874 5.206951 5.264467 6.164969 33 H 4.997937 5.894688 4.878470 5.097447 6.124429 34 O 2.765717 3.903443 2.524508 3.948487 4.761506 35 H 3.559366 4.189094 2.698503 3.686768 4.593050 36 O 5.915132 6.794414 7.447508 7.897752 8.121347 37 C 7.266284 7.896659 8.688603 8.874502 9.044664 38 H 7.462573 7.730920 8.719344 8.703950 8.761258 39 H 7.828246 8.448997 9.142187 9.144790 9.407734 40 H 7.792785 8.617320 9.391790 9.783385 9.927901 41 H 6.944707 6.902930 7.741935 7.211530 7.436897 42 H 6.548918 5.961339 6.645971 5.445513 5.812733 43 H 5.554075 5.302961 5.162557 4.057713 4.925194 44 H 5.425942 4.349414 4.674274 2.928091 3.563407 21 22 23 24 25 21 H 0.000000 22 H 1.782652 0.000000 23 C 5.170321 5.140098 0.000000 24 C 6.348497 6.532886 1.548421 0.000000 25 C 6.904908 6.958695 2.485526 1.518538 0.000000 26 C 6.181092 6.312879 3.003126 2.575151 1.543217 27 H 6.461572 6.857803 3.703940 3.028737 2.163878 28 O 6.980894 6.864721 4.095867 3.786725 2.450484 29 O 8.043289 7.966078 3.424635 2.406310 1.211797 30 H 6.190480 6.673512 2.158927 1.097668 2.171245 31 H 7.218397 7.328811 2.196079 1.092981 2.137074 32 H 5.631531 5.248926 1.096940 2.172014 2.673051 33 H 5.108120 5.150650 1.097530 2.182578 3.442577 34 O 3.799462 4.556519 2.404605 2.888372 3.610194 35 H 3.326687 4.214145 2.756136 3.478037 4.415625 36 O 8.743082 8.101301 6.058442 6.019375 4.691007 37 C 9.792011 8.966672 7.216324 7.256916 5.973634 38 H 9.684849 8.764939 7.677259 7.887405 6.665870 39 H 10.057498 9.125257 7.164859 7.249909 6.067459 40 H 10.675126 9.939768 7.976011 7.842737 6.465057 41 H 8.201551 7.056030 6.201753 6.772804 5.890588 42 H 6.418490 5.031272 5.155111 6.220333 5.860377 43 H 4.636082 3.640704 2.839566 4.297861 4.693581 44 H 3.788458 2.377136 4.096059 5.527800 5.721697 26 27 28 29 30 26 C 0.000000 27 H 1.095900 0.000000 28 O 1.450884 2.063838 0.000000 29 O 2.417745 2.973413 2.737701 0.000000 30 H 2.842485 2.914327 4.228355 3.138699 0.000000 31 H 3.499830 3.945432 4.556270 2.533990 1.785848 32 H 3.274420 4.185449 4.031818 3.330672 3.063230 33 H 4.043973 4.636427 5.188563 4.318205 2.536788 34 O 3.249295 3.357182 4.557280 4.815747 2.457605 35 H 4.177526 4.323416 5.459309 5.597622 3.050198 36 O 4.206894 4.911334 2.855183 4.389804 6.747820 37 C 5.600696 6.326544 4.270458 5.553220 8.055193 38 H 6.119521 6.845267 4.796663 6.392913 8.657586 39 H 5.946094 6.774285 4.749489 5.547318 8.146991 40 H 6.105275 6.704634 4.715498 5.925718 8.595367 41 H 5.545137 6.506302 4.606901 5.811624 7.647666 42 H 5.573001 6.598391 5.207315 6.160898 7.045721 43 H 4.749451 5.685087 5.224024 5.373396 4.976646 44 H 5.309318 6.155781 5.597601 6.494644 6.043132 31 32 33 34 35 31 H 0.000000 32 H 2.550813 0.000000 33 H 2.495670 1.765216 0.000000 34 O 3.839229 3.371548 2.639127 0.000000 35 H 4.289118 3.704846 2.613496 0.967352 0.000000 36 O 6.520399 5.503396 7.110027 7.055272 7.847080 37 C 7.664789 6.532780 8.223201 8.359753 9.108075 38 H 8.379210 6.992215 8.665233 8.672728 9.379176 39 H 7.526438 6.361956 8.107026 8.588661 9.285056 40 H 8.217152 7.350411 9.008883 9.056931 9.857068 41 H 7.222994 5.361888 7.048886 7.479160 8.024103 42 H 6.712178 4.318734 5.740456 6.390826 6.677581 43 H 4.756654 2.256928 3.007516 4.185503 4.191458 44 H 6.192867 3.728741 4.352374 4.626387 4.598318 36 37 38 39 40 36 O 0.000000 37 C 1.416796 0.000000 38 H 2.088448 1.098569 0.000000 39 H 2.086840 1.098710 1.794414 0.000000 40 H 2.014187 1.092832 1.784422 1.784679 0.000000 41 H 2.745483 2.554600 2.338348 2.370172 3.639635 42 H 4.607267 4.884306 4.686152 4.670049 5.975403 43 H 6.116986 6.913716 7.047206 6.724189 7.910783 44 H 6.315359 7.044955 6.917491 7.030162 8.078063 41 42 43 44 41 H 0.000000 42 H 2.439410 0.000000 43 H 4.998647 3.046637 0.000000 44 H 4.947815 2.774762 1.754734 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.184687 -1.472611 -1.610177 2 6 0 0.186120 -1.371555 -0.969697 3 6 0 1.315065 -2.095171 -1.348327 4 6 0 2.569235 -1.818495 -0.791366 5 6 0 2.761083 -0.782895 0.131253 6 6 0 1.623283 -0.058478 0.496488 7 6 0 0.381084 -0.402679 0.002901 8 6 0 -0.648660 0.506651 0.643642 9 6 0 -1.787063 0.712282 -0.368281 10 6 0 -2.245950 -0.729290 -0.760135 11 1 0 -3.155705 -0.600544 -1.381626 12 7 0 -2.538079 -1.558357 0.411141 13 6 0 -2.475059 -0.975268 1.740273 14 6 0 -1.229519 -0.090831 1.954818 15 1 0 -0.436113 -0.647526 2.463293 16 1 0 -1.518272 0.733993 2.616526 17 1 0 -2.452271 -1.808960 2.455690 18 1 0 -3.379754 -0.386794 1.979724 19 6 0 -3.662472 -2.449172 0.236242 20 1 0 -3.656085 -3.222231 1.014777 21 1 0 -4.646116 -1.934629 0.287008 22 1 0 -3.603746 -2.961112 -0.731640 23 6 0 -1.321535 1.570244 -1.555609 24 6 0 -0.768730 2.917090 -1.028333 25 6 0 0.501710 2.636400 -0.245291 26 6 0 0.315159 1.690208 0.959466 27 1 0 0.003556 2.278692 1.829861 28 8 0 1.579452 1.060075 1.290464 29 8 0 1.585266 3.080577 -0.556844 30 1 0 -1.535153 3.374464 -0.389365 31 1 0 -0.531770 3.598194 -1.849647 32 1 0 -0.542093 1.063756 -2.138033 33 1 0 -2.165244 1.750905 -2.233907 34 8 0 -2.852876 1.415025 0.291828 35 1 0 -3.678217 1.214960 -0.171375 36 8 0 3.953022 -0.403705 0.677616 37 6 0 5.112216 -1.123236 0.295704 38 1 0 5.031720 -2.187783 0.554770 39 1 0 5.312886 -1.021607 -0.779734 40 1 0 5.939930 -0.681645 0.856213 41 1 0 3.419318 -2.404735 -1.124803 42 1 0 1.235370 -2.872112 -2.105952 43 1 0 -1.151809 -1.052958 -2.629450 44 1 0 -1.490482 -2.518770 -1.726240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4310796 0.2489933 0.1986683 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2155.3330997628 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.88D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 -0.000155 0.000289 Ang= -0.05 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) = -1054.15070185 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0091 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 0.000873472 0.002082488 0.000791755 2 6 -0.000832988 -0.001207451 -0.004101072 3 6 0.003870127 0.000609452 -0.001027400 4 6 0.005427784 -0.000665040 0.001133126 5 6 -0.002629103 0.001042834 0.004841114 6 6 0.001693739 0.000043760 0.002193555 7 6 -0.001436591 -0.001496181 -0.002646153 8 6 -0.001398109 0.000836716 0.000520759 9 6 0.000471005 -0.001695139 0.000854339 10 6 0.000066155 0.005264121 -0.002768002 11 1 -0.000261839 -0.000789834 0.000532601 12 7 0.003302630 -0.002892889 0.002426302 13 6 -0.004658044 -0.000867915 0.000273197 14 6 -0.000953385 -0.001453851 0.000588165 15 1 0.000513006 0.000085375 -0.000443721 16 1 0.000895775 -0.000058270 0.000247656 17 1 0.000047674 0.000603347 -0.000384040 18 1 0.000665914 0.000573873 -0.000133884 19 6 0.000104934 -0.001253698 -0.002588677 20 1 -0.000370570 0.000532008 0.000427438 21 1 0.000568624 0.000215726 0.000415467 22 1 -0.000477462 0.000391908 0.000500575 23 6 0.000470104 0.002718479 -0.000661235 24 6 0.003029549 -0.000026648 -0.002331376 25 6 -0.002259357 0.001730512 -0.000713887 26 6 -0.000332500 -0.001228975 -0.000261968 27 1 0.000721800 -0.000025080 0.000217877 28 8 -0.003072735 0.001438000 0.000213895 29 8 -0.000274681 -0.000630322 0.000529540 30 1 0.000334518 0.000157593 0.001257241 31 1 -0.000453761 0.000196998 0.000798117 32 1 -0.001620354 -0.000531883 -0.000902161 33 1 -0.000401991 -0.000143623 -0.000279385 34 8 -0.000753493 -0.002460404 0.003779042 35 1 0.000925790 0.001515513 -0.003026527 36 8 -0.000092124 -0.000927389 -0.001267193 37 6 -0.000189461 0.000562199 0.001186765 38 1 0.000376418 0.000334291 -0.000274026 39 1 0.000403672 -0.000637531 -0.000204440 40 1 -0.000265279 0.000045924 -0.000875661 41 1 -0.000593345 0.000014026 0.000374838 42 1 -0.000126852 -0.000092827 0.000543624 43 1 -0.000504163 -0.001329281 0.000601973 44 1 -0.000804502 -0.000580914 -0.000358150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005427784 RMS 0.001570403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005304708 RMS 0.000804354 Search for a local minimum. Step number 17 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 11 10 12 14 15 16 17 DE= -2.60D-04 DEPred=-1.50D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 3.0000D-01 6.0593D-01 Trust test= 1.73D+00 RLast= 2.02D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 -1 0 -1 0 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00187 0.00403 0.00496 0.00645 0.00786 Eigenvalues --- 0.00929 0.01169 0.01405 0.01505 0.01805 Eigenvalues --- 0.01936 0.02032 0.02174 0.02337 0.02464 Eigenvalues --- 0.02628 0.02727 0.02775 0.02797 0.02827 Eigenvalues --- 0.02953 0.03324 0.03707 0.04121 0.04287 Eigenvalues --- 0.04463 0.04754 0.04893 0.04920 0.05096 Eigenvalues --- 0.05174 0.05447 0.05614 0.05758 0.06115 Eigenvalues --- 0.06267 0.06707 0.07013 0.07101 0.07448 Eigenvalues --- 0.07633 0.07725 0.07826 0.08156 0.08504 Eigenvalues --- 0.08804 0.09113 0.09294 0.09475 0.09797 Eigenvalues --- 0.10082 0.10283 0.10664 0.10989 0.11377 Eigenvalues --- 0.11705 0.13181 0.13986 0.15917 0.15961 Eigenvalues --- 0.16000 0.16001 0.16003 0.16015 0.16038 Eigenvalues --- 0.16186 0.16396 0.17066 0.18126 0.18385 Eigenvalues --- 0.19728 0.21333 0.21565 0.22622 0.23690 Eigenvalues --- 0.24399 0.24656 0.24970 0.25075 0.25121 Eigenvalues --- 0.26084 0.26920 0.27053 0.27361 0.27837 Eigenvalues --- 0.28067 0.28764 0.29218 0.30141 0.30557 Eigenvalues --- 0.31476 0.31917 0.31948 0.31961 0.31976 Eigenvalues --- 0.31982 0.31992 0.32018 0.32027 0.32041 Eigenvalues --- 0.32059 0.32089 0.32104 0.32119 0.32200 Eigenvalues --- 0.32525 0.32720 0.33346 0.33585 0.33802 Eigenvalues --- 0.34916 0.36226 0.37350 0.39346 0.43131 Eigenvalues --- 0.44181 0.46015 0.46755 0.49757 0.50668 Eigenvalues --- 0.54828 0.54980 0.55888 0.59886 0.83735 Eigenvalues --- 0.99619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.68215705D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.12564 -3.68128 1.43621 -0.57925 0.69867 Iteration 1 RMS(Cart)= 0.02391175 RMS(Int)= 0.00046331 Iteration 2 RMS(Cart)= 0.00057662 RMS(Int)= 0.00005960 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00005960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86562 -0.00004 0.00008 -0.00053 -0.00044 2.86518 R2 2.92839 0.00059 -0.00369 0.00169 -0.00200 2.92639 R3 2.08394 -0.00154 -0.00142 -0.00031 -0.00173 2.08221 R4 2.07132 0.00003 -0.00042 0.00030 -0.00012 2.07121 R5 2.63310 0.00530 0.00580 0.00058 0.00637 2.63947 R6 2.62031 0.00260 0.00107 0.00058 0.00165 2.62196 R7 2.64541 0.00359 0.00191 0.00029 0.00220 2.64762 R8 2.05623 -0.00035 -0.00061 -0.00002 -0.00063 2.05560 R9 2.64595 0.00482 0.00540 0.00131 0.00672 2.65268 R10 2.05059 -0.00032 -0.00089 0.00007 -0.00082 2.04977 R11 2.64073 0.00230 -0.00105 0.00073 -0.00032 2.64041 R12 2.57933 -0.00152 -0.00066 -0.00129 -0.00195 2.57738 R13 2.60834 0.00350 0.00318 0.00077 0.00399 2.61233 R14 2.59346 0.00304 0.00638 -0.00004 0.00639 2.59985 R15 2.86454 0.00152 0.00136 -0.00093 0.00040 2.86494 R16 2.90443 0.00040 -0.00378 0.00055 -0.00322 2.90121 R17 2.93581 0.00129 0.00192 0.00144 0.00341 2.93922 R18 2.94549 0.00020 0.00466 -0.00232 0.00227 2.94776 R19 2.95321 0.00003 0.00510 -0.00285 0.00226 2.95547 R20 2.90463 0.00191 0.00025 0.00108 0.00141 2.90604 R21 2.71592 -0.00035 -0.00705 0.00239 -0.00465 2.71126 R22 2.09622 -0.00072 -0.00374 -0.00042 -0.00416 2.09206 R23 2.76739 0.00294 0.01130 0.00120 0.01247 2.77986 R24 2.74535 0.00241 0.00359 0.00142 0.00499 2.75034 R25 2.73090 0.00106 0.00632 -0.00076 0.00556 2.73646 R26 2.91510 -0.00008 -0.00160 -0.00024 -0.00180 2.91330 R27 2.07645 -0.00065 0.00060 -0.00057 0.00003 2.07648 R28 2.08908 -0.00043 -0.00050 -0.00038 -0.00087 2.08820 R29 2.06832 -0.00021 -0.00070 0.00008 -0.00061 2.06771 R30 2.07144 -0.00087 -0.00104 -0.00028 -0.00132 2.07013 R31 2.07335 -0.00045 -0.00092 -0.00010 -0.00101 2.07234 R32 2.09997 -0.00066 -0.00249 0.00034 -0.00215 2.09782 R33 2.07210 -0.00050 -0.00055 -0.00008 -0.00063 2.07147 R34 2.92609 -0.00074 -0.00397 -0.00169 -0.00563 2.92046 R35 2.07292 -0.00191 -0.00103 -0.00039 -0.00141 2.07150 R36 2.07403 0.00022 0.00089 -0.00036 0.00053 2.07456 R37 2.86962 0.00011 0.00348 -0.00105 0.00237 2.87199 R38 2.07429 -0.00077 0.00037 0.00005 0.00042 2.07471 R39 2.06543 0.00012 -0.00093 0.00063 -0.00030 2.06513 R40 2.91626 0.00136 0.00109 0.00160 0.00260 2.91886 R41 2.28996 -0.00006 0.00124 -0.00036 0.00089 2.29085 R42 2.07095 -0.00066 -0.00041 -0.00006 -0.00047 2.07048 R43 2.74177 0.00010 -0.01152 0.00265 -0.00889 2.73288 R44 1.82803 0.00311 0.00400 -0.00056 0.00344 1.83147 R45 2.67736 0.00018 -0.00053 0.00050 -0.00003 2.67732 R46 2.07600 -0.00007 -0.00001 -0.00007 -0.00008 2.07591 R47 2.07626 -0.00020 -0.00011 -0.00002 -0.00013 2.07613 R48 2.06515 -0.00074 -0.00092 -0.00028 -0.00119 2.06396 A1 1.93417 0.00066 0.00114 0.00085 0.00200 1.93617 A2 1.91566 -0.00008 -0.00026 -0.00148 -0.00177 1.91389 A3 1.93963 0.00003 0.00047 0.00109 0.00157 1.94120 A4 1.92292 -0.00024 0.00307 0.00036 0.00344 1.92635 A5 1.90164 -0.00077 -0.00753 -0.00103 -0.00857 1.89307 A6 1.84799 0.00036 0.00319 0.00018 0.00338 1.85136 A7 2.19326 0.00103 0.00024 0.00064 0.00088 2.19415 A8 2.06000 -0.00105 0.00040 -0.00114 -0.00075 2.05925 A9 2.02590 0.00000 -0.00087 0.00024 -0.00063 2.02526 A10 2.11196 -0.00007 0.00111 -0.00026 0.00085 2.11281 A11 2.09517 0.00048 0.00024 0.00050 0.00074 2.09592 A12 2.07574 -0.00040 -0.00126 -0.00022 -0.00149 2.07425 A13 2.13069 -0.00063 -0.00129 0.00021 -0.00108 2.12961 A14 2.06328 0.00095 0.00242 0.00055 0.00297 2.06625 A15 2.08831 -0.00032 -0.00115 -0.00075 -0.00190 2.08640 A16 2.03094 0.00016 -0.00084 -0.00008 -0.00091 2.03003 A17 2.20048 -0.00024 -0.00072 -0.00014 -0.00086 2.19962 A18 2.05149 0.00009 0.00156 0.00021 0.00176 2.05325 A19 2.10602 0.00065 0.00287 -0.00030 0.00256 2.10857 A20 2.21395 0.00073 -0.00018 0.00000 -0.00018 2.21378 A21 1.96209 -0.00138 -0.00269 0.00035 -0.00232 1.95977 A22 2.15509 -0.00014 -0.00100 0.00010 -0.00087 2.15423 A23 2.23971 0.00037 -0.00020 0.00048 0.00031 2.24002 A24 1.88663 -0.00024 0.00115 -0.00060 0.00049 1.88713 A25 1.88086 -0.00019 0.00104 -0.00051 0.00052 1.88138 A26 1.96062 -0.00001 -0.00596 0.00168 -0.00430 1.95632 A27 1.69219 0.00060 0.00063 0.00196 0.00259 1.69478 A28 1.90730 0.00021 0.00373 -0.00127 0.00257 1.90987 A29 2.08268 -0.00037 0.00101 -0.00199 -0.00103 2.08165 A30 1.93073 -0.00021 -0.00163 0.00070 -0.00094 1.92980 A31 1.83295 0.00020 -0.00035 0.00073 0.00037 1.83333 A32 1.93792 0.00056 0.00221 -0.00040 0.00174 1.93967 A33 1.88841 -0.00045 0.00119 -0.00113 0.00006 1.88847 A34 1.99340 -0.00047 -0.00678 -0.00137 -0.00809 1.98531 A35 1.92672 0.00014 0.00072 0.00083 0.00169 1.92840 A36 1.88227 0.00001 0.00315 0.00127 0.00442 1.88669 A37 1.95943 0.00062 0.00600 -0.00075 0.00524 1.96466 A38 1.88600 0.00025 0.00449 -0.00080 0.00367 1.88967 A39 1.87946 -0.00043 -0.00534 0.00224 -0.00310 1.87636 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-2.94110 D21 0.12599 0.00028 -0.00075 0.00272 0.00198 0.12797 D22 0.10649 0.00026 -0.00235 0.00016 -0.00218 0.10431 D23 -3.10639 0.00013 -0.00320 -0.00020 -0.00340 -3.10980 D24 -0.03765 -0.00018 -0.00364 -0.00047 -0.00410 -0.04175 D25 -3.13327 -0.00004 -0.00307 -0.00070 -0.00377 -3.13703 D26 3.07694 -0.00015 0.00045 0.00047 0.00090 3.07784 D27 -0.01868 -0.00001 0.00101 0.00024 0.00123 -0.01744 D28 0.02885 0.00017 0.00126 -0.00086 0.00040 0.02925 D29 -3.08651 0.00007 0.00105 -0.00009 0.00096 -3.08555 D30 3.12382 0.00006 0.00078 -0.00060 0.00018 3.12401 D31 0.00846 -0.00004 0.00057 0.00018 0.00075 0.00921 D32 0.04597 0.00007 0.00059 0.00180 0.00238 0.04835 D33 -3.04067 0.00010 0.00041 0.00047 0.00088 -3.03979 D34 -3.11953 0.00016 0.00075 0.00109 0.00183 -3.11770 D35 0.07702 0.00019 0.00057 -0.00025 0.00033 0.07734 D36 -0.01129 0.00023 -0.01585 0.00155 -0.01429 -0.02558 D37 -3.12638 0.00012 -0.01602 0.00234 -0.01369 -3.14007 D38 -0.11869 -0.00032 -0.00009 -0.00151 -0.00160 -0.12029 D39 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0.00006 0.00826 0.00347 0.01168 0.69619 D58 -1.37792 0.00000 0.00243 0.00283 0.00525 -1.37267 D59 -1.56117 -0.00018 -0.00024 -0.00780 -0.00810 -1.56928 D60 0.60524 0.00000 -0.00582 -0.00717 -0.01301 0.59223 D61 2.62979 0.00003 -0.00607 -0.00682 -0.01295 2.61683 D62 0.52537 -0.00028 -0.00022 -0.00822 -0.00846 0.51691 D63 2.69179 -0.00011 -0.00580 -0.00760 -0.01337 2.67842 D64 -1.56685 -0.00007 -0.00605 -0.00724 -0.01331 -1.58016 D65 2.85229 -0.00078 0.00298 -0.01141 -0.00847 2.84382 D66 -1.26449 -0.00061 -0.00260 -0.01079 -0.01338 -1.27786 D67 0.76006 -0.00057 -0.00285 -0.01043 -0.01332 0.74674 D68 1.47189 0.00008 0.01420 0.00112 0.01536 1.48725 D69 -2.64697 -0.00003 0.00990 0.00241 0.01230 -2.63467 D70 -0.60944 -0.00016 0.00860 0.00168 0.01029 -0.59915 D71 -0.53358 0.00004 0.01210 0.00120 0.01339 -0.52019 D72 1.63075 -0.00006 0.00781 0.00248 0.01032 1.64107 D73 -2.61491 -0.00020 0.00650 0.00176 0.00831 -2.60660 D74 -2.76816 0.00029 0.00731 0.00418 0.01150 -2.75666 D75 -0.60383 0.00018 0.00301 0.00547 0.00844 -0.59539 D76 1.43369 0.00005 0.00171 0.00474 0.00643 1.44012 D77 -1.21842 0.00035 0.00689 0.00046 0.00738 -1.21105 D78 3.01021 -0.00030 -0.00219 0.00161 -0.00057 3.00963 D79 0.90306 -0.00002 0.00460 0.00212 0.00676 0.90981 D80 0.90880 0.00091 0.00537 -0.00034 0.00502 0.91381 D81 -1.14576 0.00026 -0.00372 0.00081 -0.00293 -1.14869 D82 3.03028 0.00054 0.00308 0.00132 0.00440 3.03467 D83 3.03310 0.00069 0.00529 0.00098 0.00629 3.03939 D84 0.97854 0.00004 -0.00380 0.00213 -0.00166 0.97688 D85 -1.12861 0.00032 0.00299 0.00264 0.00567 -1.12294 D86 -0.97965 0.00044 -0.00201 -0.00290 -0.00490 -0.98455 D87 1.12986 0.00029 0.00416 -0.00263 0.00151 1.13137 D88 -3.08523 0.00028 0.00032 -0.00283 -0.00252 -3.08775 D89 -3.04813 0.00010 0.00147 -0.00263 -0.00113 -3.04926 D90 -0.93862 -0.00005 0.00763 -0.00235 0.00527 -0.93335 D91 1.12948 -0.00007 0.00379 -0.00256 0.00124 1.13072 D92 1.08648 0.00023 0.00256 -0.00372 -0.00111 1.08537 D93 -3.08719 0.00008 0.00872 -0.00345 0.00530 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-1.28879 D112 0.79865 0.00034 0.02370 0.00461 0.02824 0.82689 D113 -0.95154 -0.00025 0.00508 0.00013 0.00528 -0.94626 D114 1.14960 -0.00011 0.00484 0.00028 0.00519 1.15479 D115 -3.01878 -0.00031 0.00592 0.00009 0.00607 -3.01271 D116 0.44110 0.00061 -0.00700 0.01261 0.00556 0.44666 D117 -1.70129 0.00033 -0.00262 0.01257 0.00990 -1.69139 D118 2.54273 0.00024 -0.00261 0.01176 0.00915 2.55188 D119 2.51716 0.00021 -0.00835 0.01075 0.00238 2.51954 D120 0.37477 -0.00007 -0.00397 0.01071 0.00672 0.38149 D121 -1.66439 -0.00017 -0.00396 0.00990 0.00597 -1.65842 D122 -1.74783 0.00066 -0.01228 0.01426 0.00191 -1.74592 D123 2.39297 0.00038 -0.00791 0.01421 0.00625 2.39922 D124 0.35381 0.00028 -0.00790 0.01340 0.00549 0.35930 D125 1.16745 -0.00101 -0.02394 -0.00252 -0.02653 1.14091 D126 -0.93648 -0.00001 -0.02378 0.00113 -0.02261 -0.95909 D127 -3.03051 -0.00052 -0.02538 0.00162 -0.02377 -3.05428 D128 -0.96713 -0.00054 -0.02811 -0.00155 -0.02972 -0.99685 D129 -3.07106 0.00046 -0.02795 0.00210 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-0.01544 -0.00571 -0.02098 -1.54731 D148 2.69046 -0.00016 -0.01373 -0.00197 -0.01568 2.67477 D149 -1.04857 0.00009 0.00852 0.00041 0.00893 -1.03965 D150 1.09511 -0.00044 0.00565 -0.00058 0.00507 1.10018 D151 -3.11886 -0.00015 0.00670 -0.00014 0.00655 -3.11231 Item Value Threshold Converged? Maximum Force 0.005305 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.217976 0.001800 NO RMS Displacement 0.023900 0.001200 NO Predicted change in Energy=-3.859116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002456 0.085494 -0.046815 2 6 0 0.058181 0.018800 1.466882 3 6 0 1.221151 0.010326 2.240403 4 6 0 1.160733 0.099904 3.637289 5 6 0 -0.055625 0.251219 4.321435 6 6 0 -1.210256 0.271550 3.534860 7 6 0 -1.137980 0.090770 2.166253 8 6 0 -2.550899 0.079718 1.616729 9 6 0 -2.507853 0.669040 0.199742 10 6 0 -1.434740 -0.178079 -0.559739 11 1 0 -1.489059 0.139919 -1.618762 12 7 0 -1.685102 -1.623608 -0.451484 13 6 0 -2.876266 -2.097672 0.237446 14 6 0 -3.145946 -1.356279 1.561946 15 1 0 -2.753696 -1.923611 2.411368 16 1 0 -4.231564 -1.289659 1.692464 17 1 0 -2.718501 -3.164373 0.448809 18 1 0 -3.776128 -2.040885 -0.401393 19 6 0 -1.424052 -2.350435 -1.676428 20 1 0 -1.381045 -3.426632 -1.470143 21 1 0 -2.197182 -2.189690 -2.456681 22 1 0 -0.455207 -2.057821 -2.097517 23 6 0 -2.197198 2.174741 0.234639 24 6 0 -3.241378 2.896606 1.116106 25 6 0 -3.094289 2.428747 2.554594 26 6 0 -3.211089 0.903073 2.765419 27 1 0 -4.265425 0.647855 2.919325 28 8 0 -2.494711 0.518557 3.961407 29 8 0 -2.887310 3.186994 3.477531 30 1 0 -4.241511 2.652738 0.734499 31 1 0 -3.105793 3.980770 1.094602 32 1 0 -1.192300 2.368656 0.627344 33 1 0 -2.227545 2.577772 -0.786062 34 8 0 -3.800521 0.494358 -0.397731 35 1 0 -3.697905 0.552928 -1.359675 36 8 0 -0.204512 0.407928 5.668086 37 6 0 0.964712 0.389634 6.467987 38 1 0 1.510209 -0.558426 6.366135 39 1 0 1.636285 1.223170 6.220561 40 1 0 0.624506 0.498723 7.500103 41 1 0 2.090949 0.093718 4.195159 42 1 0 2.195367 -0.045752 1.759763 43 1 0 0.356550 1.071658 -0.387676 44 1 0 0.673978 -0.651852 -0.501428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516190 0.000000 3 C 2.592727 1.396748 0.000000 4 C 3.861921 2.435747 1.401059 0.000000 5 C 4.371778 2.866259 2.453340 1.403737 0.000000 6 C 3.785985 2.439129 2.766875 2.379400 1.397243 7 C 2.489637 1.387480 2.361667 2.729123 2.417033 8 C 3.047464 2.614090 3.823892 4.226025 3.683917 9 C 2.589009 2.934789 4.301590 5.059562 4.814182 10 C 1.548579 2.524830 3.863943 4.942550 5.090395 11 H 2.167626 3.453958 4.717541 5.886347 6.111715 12 N 2.435701 3.068658 4.285126 5.271369 5.380606 13 C 3.624094 3.821249 5.024373 5.717136 5.491109 14 C 3.818279 3.488023 4.625954 4.997499 4.443975 15 H 4.204229 3.545654 4.423658 4.573866 3.956998 16 H 4.779442 4.490531 5.632255 5.898313 5.169552 17 H 4.267421 4.345000 5.367437 5.989187 5.809855 18 H 4.350277 4.736526 6.013265 6.728040 6.434360 19 C 3.259496 4.206030 5.283168 6.396942 6.679488 20 H 4.034224 4.750630 5.687905 6.706934 6.987539 21 H 3.977728 5.035716 6.211897 7.324910 7.515794 22 H 3.001439 4.157026 5.089692 6.336801 6.833321 23 C 3.046744 3.354585 4.515849 5.211399 4.998817 24 C 4.447156 4.392255 5.432202 5.792796 5.236528 25 C 4.674183 4.114490 4.956863 4.970004 4.134832 26 C 4.347869 3.627156 4.551636 4.529687 3.578136 27 H 5.227719 4.604223 5.565060 5.500810 4.454846 28 O 4.742281 3.604118 4.126473 3.693588 2.479966 29 O 5.512809 4.770334 5.338648 5.093358 4.165260 30 H 5.021201 5.095230 6.252261 6.642845 6.012906 31 H 5.112458 5.083949 5.983287 6.303144 5.798752 32 H 2.663600 2.791121 3.740111 4.443397 4.407026 33 H 3.425032 4.104710 5.257830 6.098057 6.018024 34 O 3.840956 4.311904 5.693086 6.407106 6.029418 35 H 3.954083 4.731057 6.119811 6.984357 6.755164 36 O 5.727730 4.227357 3.733579 2.466355 1.363889 37 C 6.592502 5.096113 4.252305 2.852230 2.380742 38 H 6.619205 5.142398 4.174769 2.828804 2.699659 39 H 6.575994 5.151542 4.181505 2.856776 2.722853 40 H 7.583777 6.078717 5.315916 3.920195 3.260026 41 H 4.728235 3.403124 2.141161 1.084693 2.156045 42 H 2.844259 2.158127 1.087776 2.148672 3.423057 43 H 1.101857 2.153351 2.963235 4.217981 4.797784 44 H 1.096035 2.168692 2.873242 4.234507 4.960631 6 7 8 9 10 6 C 0.000000 7 C 1.382386 0.000000 8 C 2.348052 1.516060 0.000000 9 C 3.600663 2.465383 1.535254 0.000000 10 C 4.125324 2.755245 2.459529 1.563966 0.000000 11 H 5.162837 3.801580 3.405809 2.150550 1.107070 12 N 4.439373 3.176629 2.815746 2.521358 1.471038 13 C 4.388820 3.395764 2.597944 2.791387 2.529494 14 C 3.207665 2.547756 1.555368 2.522832 2.969499 15 H 2.909154 2.593906 2.164695 3.416660 3.689716 16 H 3.867829 3.420573 2.169231 3.005978 3.759023 17 H 4.858403 4.005448 3.451992 3.847266 3.403404 18 H 5.236902 4.254007 3.173477 3.051815 2.996200 19 C 5.837640 4.561525 4.245034 3.716432 2.442589 20 H 6.225414 5.065034 4.815790 4.564289 3.374139 21 H 6.552121 5.262501 4.676323 3.914771 2.868150 22 H 6.141640 4.823106 4.770390 4.114185 2.618716 23 C 3.935435 3.032492 2.534640 1.537811 2.597718 24 C 4.106915 3.660575 2.943169 2.517903 3.940315 25 C 3.027210 3.073124 2.587044 2.997633 4.387335 26 C 2.234769 2.305779 1.559888 2.670583 3.921859 27 H 3.139195 3.264717 2.226912 3.238154 4.560574 28 O 1.375783 2.290480 2.386054 3.764697 4.695700 29 O 3.363869 3.790278 3.637433 4.150661 5.452818 30 H 4.764513 4.271475 3.202644 2.688233 4.191245 31 H 4.827653 4.489190 3.974762 3.482222 4.777582 32 H 3.584945 2.749538 2.839703 2.191396 2.820248 33 H 5.002390 4.011047 3.481126 2.166482 2.876539 34 O 4.714274 3.718335 2.406559 1.434739 2.464819 35 H 5.497640 4.381663 3.224675 1.965066 2.509219 36 O 2.362366 3.637965 4.693266 5.939390 6.375161 37 C 3.653445 4.797453 5.999189 7.171309 7.447725 38 H 4.013217 5.007332 6.281456 7.461629 7.535590 39 H 4.027576 5.041458 6.327342 7.330157 7.574111 40 H 4.375056 5.632295 6.698720 7.945814 8.346233 41 H 3.371287 3.813457 5.309920 6.119096 5.925657 42 H 3.853560 3.360815 4.750079 5.006483 4.309905 43 H 4.298994 3.117421 3.668085 2.951603 2.190928 44 H 4.549135 3.309260 3.927037 3.515742 2.162072 11 12 13 14 15 11 H 0.000000 12 N 2.123911 0.000000 13 C 3.221283 1.455415 0.000000 14 C 3.885973 2.501885 1.541652 0.000000 15 H 4.701001 3.070474 2.184321 1.094186 0.000000 16 H 4.530921 3.345520 2.146345 1.095464 1.761480 17 H 4.087141 2.062134 1.098824 2.165868 2.322146 18 H 3.386529 2.132843 1.105029 2.172674 2.995119 19 C 2.491870 1.448073 2.415725 3.800044 4.319746 20 H 3.571280 2.093087 2.630149 4.073671 4.382849 21 H 2.575000 2.145575 2.779917 4.212373 4.906975 22 H 2.475503 2.100145 3.363802 4.596075 5.062717 23 C 2.842016 3.893643 4.326044 3.889726 4.673792 24 C 4.260217 5.031070 5.084109 4.277255 5.014981 25 C 5.023186 5.238691 5.089713 3.913367 4.368013 26 C 4.771670 4.365915 3.937921 2.560715 2.885256 27 H 5.344197 4.814557 4.081686 2.666884 3.025853 28 O 5.682692 4.971714 4.567070 3.113925 2.904114 29 O 6.100162 6.326480 6.198868 4.937377 5.222341 30 H 4.407731 5.121417 4.967630 4.237588 5.095925 31 H 4.972757 5.984797 6.142870 5.357623 6.059667 32 H 3.178101 4.164720 4.789138 4.308753 4.903494 33 H 2.679903 4.249445 4.829926 4.672618 5.546426 34 O 2.638067 2.993938 2.824237 2.773744 3.851422 35 H 2.262013 3.100563 3.201806 3.533497 4.609288 36 O 7.404056 6.615770 6.550432 5.350219 4.747697 37 C 8.454517 7.678133 7.730423 6.634377 5.969407 38 H 8.558147 7.604245 7.692287 6.737699 5.973676 39 H 8.508596 7.978216 8.196876 7.157233 6.609396 40 H 9.367476 8.547883 8.470116 7.274548 6.570782 41 H 6.827904 6.228888 6.718550 6.038325 5.542753 42 H 5.002390 4.736801 5.678846 5.503293 5.333308 43 H 2.406238 3.381844 4.570178 4.686510 5.145864 44 H 2.560092 2.551874 3.903916 4.398357 4.674473 16 17 18 19 20 16 H 0.000000 17 H 2.711197 0.000000 18 H 2.270682 1.761715 0.000000 19 C 4.511852 2.618153 2.693288 0.000000 20 H 4.763843 2.353709 2.966302 1.096632 0.000000 21 H 4.707884 3.108641 2.596040 1.110118 1.780269 22 H 5.405081 3.582001 3.729027 1.096175 1.767602 23 C 4.273870 5.368776 4.546324 4.972640 5.911664 24 C 4.340216 6.119979 5.193032 6.215494 7.080456 25 C 3.982864 5.988199 5.401886 6.597865 7.308842 26 C 2.645879 4.706744 4.360602 5.788681 6.327353 27 H 2.293534 4.798907 4.300686 6.179328 6.647445 28 O 3.381480 5.094349 5.217930 6.415810 6.804888 29 O 5.003389 7.038573 6.570142 7.705033 8.395735 30 H 4.057128 6.019963 4.851487 6.227551 7.071170 31 H 5.422382 7.184714 6.240808 7.112737 8.026349 32 H 4.873897 5.742436 5.213302 5.256510 6.166072 33 H 5.011608 5.893910 4.886520 5.072039 6.102245 34 O 2.781623 3.908159 2.535363 3.921163 4.730549 35 H 3.604923 4.248314 2.766277 3.701386 4.606185 36 O 5.908005 6.806051 7.455984 7.939631 8.187942 37 C 7.254442 7.901109 8.693179 8.918838 9.114844 38 H 7.439480 7.725781 8.714498 8.746657 8.831377 39 H 7.826214 8.457412 9.154154 9.192320 9.480078 40 H 7.778714 8.620598 9.394084 9.824613 9.994797 41 H 6.939120 6.912388 7.752897 7.266681 7.519525 42 H 6.546547 5.965777 6.656569 5.497197 5.886711 43 H 5.563595 5.300906 5.173697 4.067203 4.942224 44 H 5.411497 4.327196 4.662924 2.944068 3.586214 21 22 23 24 25 21 H 0.000000 22 H 1.783497 0.000000 23 C 5.127520 5.136931 0.000000 24 C 6.302822 6.529660 1.545440 0.000000 25 C 6.873692 6.981130 2.500296 1.519794 0.000000 26 C 6.153334 6.325340 3.008315 2.587533 1.544594 27 H 6.421116 6.856176 3.717053 3.058946 2.162444 28 O 6.972444 6.892595 4.089042 3.782640 2.446925 29 O 8.037405 8.031461 3.466592 2.405414 1.212267 30 H 6.149148 6.674262 2.158138 1.097890 2.163108 31 H 7.177170 7.326651 2.197003 1.092821 2.130841 32 H 5.594597 5.249940 1.096193 2.171713 2.708406 33 H 5.051791 5.133207 1.097810 2.178935 3.454480 34 O 3.743539 4.538062 2.407119 2.893983 3.599562 35 H 3.313238 4.227944 2.724745 3.439583 4.382299 36 O 8.759577 8.151525 6.051014 6.011372 4.704078 37 C 9.813265 9.020758 7.213800 7.253877 5.995674 38 H 9.708133 8.817282 7.668788 7.878936 6.682249 39 H 10.081548 9.183119 7.171635 7.255856 6.105003 40 H 10.692382 9.990797 7.972328 7.839026 6.481704 41 H 8.237049 7.121081 6.197143 6.765387 5.918657 42 H 6.455180 5.094367 5.152788 6.215301 5.893671 43 H 4.630196 3.657341 2.850561 4.305448 4.733596 44 H 3.798884 2.408175 4.095739 5.526119 5.747103 26 27 28 29 30 26 C 0.000000 27 H 1.095650 0.000000 28 O 1.446180 2.058660 0.000000 29 O 2.414173 2.942451 2.740224 0.000000 30 H 2.871886 2.965399 4.244876 3.105400 0.000000 31 H 3.503561 3.972743 4.536399 2.521143 1.784153 32 H 3.285545 4.202194 4.029283 3.415597 3.064290 33 H 4.047838 4.648379 5.181719 4.357140 2.524636 34 O 3.243454 3.352992 4.550583 4.806443 2.476897 35 H 4.168452 4.317515 5.455527 5.567219 3.015008 36 O 4.208343 4.909610 2.858322 4.440625 6.758462 37 C 5.604457 6.325663 4.274011 5.621933 8.068412 38 H 6.114883 6.833269 4.793954 6.458358 8.666555 39 H 5.961334 6.786702 4.760818 5.643025 8.166335 40 H 6.106760 6.702029 4.717232 5.978356 8.607630 41 H 5.550750 6.506790 4.611226 5.904779 7.656684 42 H 5.580446 6.600569 5.211767 6.263783 7.054532 43 H 4.764292 5.698993 5.229736 5.471481 4.990116 44 H 5.308844 6.147235 5.597083 6.576597 6.050609 31 32 33 34 35 31 H 0.000000 32 H 2.545328 0.000000 33 H 2.505318 1.764419 0.000000 34 O 3.855486 3.371436 2.639255 0.000000 35 H 4.257250 3.677385 2.567291 0.969174 0.000000 36 O 6.488404 5.498115 7.103303 7.052154 7.849474 37 C 7.637966 6.533173 8.221902 8.358019 9.112571 38 H 8.348703 6.986064 8.657971 8.663838 9.383374 39 H 7.507804 6.371587 8.115226 8.596034 9.293158 40 H 8.189641 7.350664 9.006507 9.052991 9.858085 41 H 7.192270 5.355780 7.045032 7.480946 8.036036 42 H 6.690113 4.311384 5.738141 6.395089 6.694772 43 H 4.758981 2.260842 3.017389 4.196976 4.201483 44 H 6.188309 3.725667 4.350900 4.620139 4.615349 36 37 38 39 40 36 O 0.000000 37 C 1.416778 0.000000 38 H 2.088392 1.098526 0.000000 39 H 2.087674 1.098641 1.791974 0.000000 40 H 2.012909 1.092202 1.785474 1.784867 0.000000 41 H 2.745430 2.553767 2.340019 2.363184 3.638289 42 H 4.608713 4.885841 4.685183 4.671344 5.976250 43 H 6.117809 6.916295 7.042874 6.732717 7.913098 44 H 6.321217 7.052798 6.918918 7.044635 8.083982 41 42 43 44 41 H 0.000000 42 H 2.441620 0.000000 43 H 4.996687 3.039959 0.000000 44 H 4.962016 2.791947 1.756186 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.187636 -1.493617 -1.598383 2 6 0 0.184776 -1.389374 -0.962419 3 6 0 1.316687 -2.114153 -1.342390 4 6 0 2.573516 -1.833486 -0.790508 5 6 0 2.767268 -0.787983 0.125930 6 6 0 1.629233 -0.062378 0.487399 7 6 0 0.382910 -0.411779 0.002025 8 6 0 -0.644724 0.502814 0.639149 9 6 0 -1.781390 0.707973 -0.372239 10 6 0 -2.245207 -0.734504 -0.759702 11 1 0 -3.153253 -0.606368 -1.379893 12 7 0 -2.549679 -1.559096 0.419831 13 6 0 -2.475562 -0.969292 1.748315 14 6 0 -1.223430 -0.093726 1.953839 15 1 0 -0.431050 -0.660169 2.452356 16 1 0 -1.498269 0.731108 2.620286 17 1 0 -2.453263 -1.801594 2.465386 18 1 0 -3.377054 -0.378320 1.991530 19 6 0 -3.712112 -2.405888 0.250696 20 1 0 -3.739424 -3.164969 1.041678 21 1 0 -4.671534 -1.848685 0.288070 22 1 0 -3.666579 -2.933327 -0.709165 23 6 0 -1.312329 1.550444 -1.570189 24 6 0 -0.754322 2.900093 -1.064754 25 6 0 0.498900 2.649417 -0.242337 26 6 0 0.319928 1.687783 0.953071 27 1 0 0.009265 2.267878 1.829100 28 8 0 1.585457 1.065667 1.273768 29 8 0 1.570928 3.151925 -0.502786 30 1 0 -1.525428 3.382856 -0.450183 31 1 0 -0.491666 3.562662 -1.893169 32 1 0 -0.540080 1.030696 -2.149095 33 1 0 -2.158678 1.726213 -2.246934 34 8 0 -2.842127 1.417404 0.283521 35 1 0 -3.659110 1.265665 -0.215289 36 8 0 3.959938 -0.404468 0.665049 37 6 0 5.115900 -1.137210 0.298848 38 1 0 5.026196 -2.197689 0.571052 39 1 0 5.322106 -1.054871 -0.777122 40 1 0 5.942927 -0.692362 0.856560 41 1 0 3.424120 -2.420437 -1.119931 42 1 0 1.236127 -2.897404 -2.092914 43 1 0 -1.152147 -1.093207 -2.624298 44 1 0 -1.503454 -2.539037 -1.691375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4290504 0.2483376 0.1976762 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2152.5852954786 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.91D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001605 0.000032 0.001183 Ang= 0.23 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) = -1054.15125043 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0092 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 0.000848106 0.001190955 0.000711078 2 6 0.000061254 -0.000824244 -0.001919025 3 6 0.001822203 0.000271112 -0.000733980 4 6 0.002582182 -0.000387805 0.000720920 5 6 -0.000692574 0.000749677 0.002773302 6 6 -0.000354306 0.000283208 0.001112735 7 6 -0.000551200 -0.000823457 -0.001414142 8 6 -0.001445925 0.000371136 0.001608758 9 6 0.002658129 -0.001288023 0.000479999 10 6 -0.001968497 0.002059764 -0.001545615 11 1 -0.000085131 -0.000283796 -0.000081078 12 7 0.002786485 -0.001289675 0.000980851 13 6 -0.003490012 -0.000638335 -0.000255935 14 6 -0.000194352 -0.000880758 0.000534345 15 1 0.000265649 0.000051532 -0.000087846 16 1 0.000445679 -0.000152872 0.000157993 17 1 0.000000590 0.000504490 -0.000304376 18 1 0.000503693 0.001201772 -0.000093953 19 6 0.000326701 -0.000368611 -0.000475979 20 1 -0.000196470 0.000228868 0.000193757 21 1 0.000290695 0.000090941 0.000011046 22 1 -0.000283684 0.000251741 0.000172579 23 6 -0.000154907 0.002243138 -0.000887875 24 6 0.002499968 -0.000263970 -0.000948215 25 6 -0.002491849 0.002051079 -0.000063266 26 6 -0.000728988 -0.000948207 -0.003140460 27 1 0.000398690 0.000312518 0.000256121 28 8 0.000121668 0.000027595 0.001629148 29 8 0.000227297 -0.000937560 -0.000009029 30 1 0.000245691 0.000051736 0.000947277 31 1 -0.000493998 0.000369344 0.000186993 32 1 -0.001394248 -0.000377777 -0.000554921 33 1 -0.000157979 0.000055317 -0.000248224 34 8 -0.001223661 -0.002542652 0.001974590 35 1 0.000707175 0.001369633 -0.001393176 36 8 -0.000196772 -0.000871088 -0.000906605 37 6 0.000131958 0.000504929 0.000738644 38 1 0.000157086 0.000144319 -0.000098829 39 1 0.000196178 -0.000347000 -0.000164564 40 1 -0.000180544 0.000031648 -0.000482581 41 1 -0.000257434 0.000029875 0.000247765 42 1 -0.000036400 -0.000049373 0.000293776 43 1 -0.000423791 -0.000896750 0.000256946 44 1 -0.000274354 -0.000274374 -0.000178952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490012 RMS 0.001052888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002567826 RMS 0.000502489 Search for a local minimum. Step number 18 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 11 10 12 14 15 16 17 18 DE= -5.49D-04 DEPred=-3.86D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8454D-01 Trust test= 1.42D+00 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 -1 0 -1 0 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00188 0.00317 0.00517 0.00633 0.00783 Eigenvalues --- 0.00930 0.01193 0.01450 0.01526 0.01801 Eigenvalues --- 0.01934 0.02044 0.02144 0.02331 0.02478 Eigenvalues --- 0.02628 0.02724 0.02775 0.02797 0.02826 Eigenvalues --- 0.02972 0.03307 0.03759 0.04122 0.04288 Eigenvalues --- 0.04429 0.04748 0.04873 0.04921 0.05101 Eigenvalues --- 0.05179 0.05413 0.05631 0.05774 0.06058 Eigenvalues --- 0.06254 0.06624 0.07028 0.07134 0.07484 Eigenvalues --- 0.07679 0.07720 0.07869 0.08239 0.08525 Eigenvalues --- 0.08814 0.09127 0.09222 0.09504 0.09798 Eigenvalues --- 0.10076 0.10377 0.10661 0.11236 0.11463 Eigenvalues --- 0.11765 0.13182 0.14140 0.15942 0.15969 Eigenvalues --- 0.16000 0.16001 0.16007 0.16020 0.16048 Eigenvalues --- 0.16200 0.16402 0.16860 0.18243 0.18304 Eigenvalues --- 0.19760 0.21309 0.21598 0.22606 0.23752 Eigenvalues --- 0.24337 0.24698 0.24952 0.25073 0.25129 Eigenvalues --- 0.26312 0.26948 0.27128 0.27342 0.27717 Eigenvalues --- 0.28101 0.28771 0.29344 0.29985 0.30610 Eigenvalues --- 0.31606 0.31917 0.31949 0.31962 0.31975 Eigenvalues --- 0.31982 0.31993 0.32017 0.32027 0.32038 Eigenvalues --- 0.32075 0.32089 0.32104 0.32119 0.32209 Eigenvalues --- 0.32519 0.32709 0.33336 0.33564 0.33879 Eigenvalues --- 0.35237 0.36262 0.37352 0.42472 0.43297 Eigenvalues --- 0.44128 0.46547 0.46991 0.50149 0.50508 Eigenvalues --- 0.54635 0.54924 0.55897 0.60001 0.69861 Eigenvalues --- 0.99842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.26672174D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30783 1.13540 -3.51979 1.20505 0.87151 Iteration 1 RMS(Cart)= 0.02038685 RMS(Int)= 0.00132326 Iteration 2 RMS(Cart)= 0.00135954 RMS(Int)= 0.00007404 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00007391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86518 0.00008 0.00006 -0.00007 0.00002 2.86520 R2 2.92639 0.00085 -0.00236 0.00171 -0.00065 2.92574 R3 2.08221 -0.00102 -0.00081 0.00012 -0.00069 2.08152 R4 2.07121 0.00009 -0.00014 0.00003 -0.00011 2.07110 R5 2.63947 0.00257 0.00318 -0.00021 0.00297 2.64244 R6 2.62196 0.00155 0.00067 -0.00001 0.00066 2.62262 R7 2.64762 0.00193 0.00081 -0.00012 0.00070 2.64832 R8 2.05560 -0.00016 -0.00025 -0.00007 -0.00032 2.05528 R9 2.65268 0.00228 0.00340 -0.00033 0.00309 2.65577 R10 2.04977 -0.00009 -0.00039 0.00001 -0.00038 2.04939 R11 2.64041 0.00170 -0.00067 0.00030 -0.00037 2.64003 R12 2.57738 -0.00098 -0.00090 0.00011 -0.00079 2.57659 R13 2.61233 0.00186 0.00189 -0.00006 0.00185 2.61418 R14 2.59985 0.00084 0.00331 -0.00008 0.00331 2.60316 R15 2.86494 0.00112 0.00004 0.00028 0.00026 2.86519 R16 2.90121 0.00045 -0.00228 -0.00065 -0.00297 2.89824 R17 2.93922 0.00045 0.00118 0.00065 0.00182 2.94104 R18 2.94776 -0.00065 0.00308 -0.00211 0.00092 2.94868 R19 2.95547 -0.00052 0.00284 -0.00087 0.00196 2.95743 R20 2.90604 0.00172 0.00109 0.00047 0.00164 2.90768 R21 2.71126 0.00037 -0.00521 0.00101 -0.00420 2.70706 R22 2.09206 0.00000 -0.00138 -0.00023 -0.00160 2.09046 R23 2.77986 0.00056 0.00541 -0.00117 0.00427 2.78413 R24 2.75034 0.00150 0.00249 0.00067 0.00318 2.75352 R25 2.73646 0.00001 0.00320 -0.00076 0.00244 2.73890 R26 2.91330 -0.00004 -0.00086 -0.00010 -0.00093 2.91237 R27 2.07648 -0.00055 0.00072 -0.00075 -0.00003 2.07645 R28 2.08820 -0.00029 -0.00092 -0.00128 -0.00219 2.08601 R29 2.06771 0.00000 -0.00018 -0.00002 -0.00020 2.06751 R30 2.07013 -0.00043 -0.00093 0.00055 -0.00038 2.06975 R31 2.07234 -0.00020 -0.00035 -0.00012 -0.00047 2.07186 R32 2.09782 -0.00019 -0.00117 0.00009 -0.00107 2.09675 R33 2.07147 -0.00025 -0.00025 0.00015 -0.00010 2.07137 R34 2.92046 -0.00042 -0.00192 -0.00185 -0.00378 2.91668 R35 2.07150 -0.00154 -0.00108 0.00023 -0.00085 2.07066 R36 2.07456 0.00025 0.00113 -0.00011 0.00102 2.07558 R37 2.87199 -0.00007 0.00190 -0.00036 0.00149 2.87349 R38 2.07471 -0.00057 0.00016 0.00012 0.00028 2.07499 R39 2.06513 0.00030 -0.00030 0.00026 -0.00004 2.06509 R40 2.91886 0.00116 0.00129 0.00003 0.00124 2.92010 R41 2.29085 -0.00055 0.00063 -0.00026 0.00038 2.29123 R42 2.07048 -0.00042 -0.00015 0.00003 -0.00012 2.07035 R43 2.73288 0.00203 -0.00695 0.00240 -0.00454 2.72834 R44 1.83147 0.00154 0.00254 -0.00003 0.00251 1.83398 R45 2.67732 0.00025 -0.00012 0.00006 -0.00006 2.67727 R46 2.07591 -0.00003 0.00002 -0.00018 -0.00017 2.07575 R47 2.07613 -0.00011 0.00007 -0.00014 -0.00007 2.07606 R48 2.06396 -0.00040 -0.00055 0.00003 -0.00052 2.06344 A1 1.93617 0.00048 0.00133 -0.00074 0.00055 1.93672 A2 1.91389 0.00002 -0.00070 0.00001 -0.00070 1.91319 A3 1.94120 -0.00008 0.00075 -0.00033 0.00043 1.94163 A4 1.92635 -0.00026 0.00202 -0.00013 0.00190 1.92825 A5 1.89307 -0.00036 -0.00510 0.00121 -0.00387 1.88920 A6 1.85136 0.00018 0.00170 0.00003 0.00174 1.85310 A7 2.19415 0.00056 0.00028 -0.00013 0.00019 2.19433 A8 2.05925 -0.00069 -0.00009 0.00002 -0.00009 2.05916 A9 2.02526 0.00011 -0.00041 0.00011 -0.00032 2.02494 A10 2.11281 -0.00002 0.00079 -0.00029 0.00049 2.11329 A11 2.09592 0.00026 0.00007 0.00001 0.00008 2.09600 A12 2.07425 -0.00024 -0.00080 0.00027 -0.00053 2.07372 A13 2.12961 -0.00031 -0.00069 0.00021 -0.00047 2.12914 A14 2.06625 0.00050 0.00142 -0.00006 0.00135 2.06760 A15 2.08640 -0.00020 -0.00072 -0.00017 -0.00089 2.08551 A16 2.03003 0.00014 -0.00083 0.00032 -0.00051 2.02952 A17 2.19962 -0.00010 -0.00036 -0.00003 -0.00039 2.19923 A18 2.05325 -0.00004 0.00116 -0.00028 0.00088 2.05413 A19 2.10857 0.00019 0.00207 -0.00065 0.00139 2.10996 A20 2.21378 0.00038 -0.00039 0.00018 -0.00020 2.21358 A21 1.95977 -0.00057 -0.00164 0.00044 -0.00118 1.95859 A22 2.15423 -0.00014 -0.00093 0.00041 -0.00048 2.15375 A23 2.24002 0.00018 -0.00009 0.00060 0.00050 2.24052 A24 1.88713 -0.00005 0.00102 -0.00098 0.00001 1.88714 A25 1.88138 -0.00010 0.00083 -0.00193 -0.00109 1.88029 A26 1.95632 0.00014 -0.00271 0.00022 -0.00248 1.95384 A27 1.69478 0.00042 0.00040 0.00098 0.00137 1.69616 A28 1.90987 -0.00005 0.00150 0.00007 0.00159 1.91146 A29 2.08165 -0.00034 0.00039 -0.00078 -0.00046 2.08119 A30 1.92980 -0.00001 -0.00087 0.00139 0.00058 1.93038 A31 1.83333 0.00025 0.00020 0.00050 0.00068 1.83400 A32 1.93967 0.00038 0.00213 -0.00059 0.00148 1.94115 A33 1.88847 -0.00048 -0.00255 -0.00432 -0.00688 1.88159 A34 1.98531 -0.00009 -0.00363 0.00034 -0.00320 1.98212 A35 1.92840 -0.00003 -0.00130 0.00127 -0.00001 1.92840 A36 1.88669 -0.00005 0.00490 0.00243 0.00733 1.89403 A37 1.96466 0.00024 0.00351 -0.00161 0.00188 1.96654 A38 1.88967 0.00021 0.00176 -0.00072 0.00104 1.89070 A39 1.87636 -0.00035 -0.00292 0.00065 -0.00229 1.87406 A40 1.84968 0.00006 0.00065 0.00044 0.00108 1.85076 A41 1.96031 0.00004 0.00035 0.00111 0.00150 1.96181 A42 1.92230 -0.00017 -0.00334 0.00005 -0.00328 1.91902 A43 2.08771 -0.00061 0.00181 -0.00563 -0.00397 2.08374 A44 1.98263 -0.00034 -0.00366 -0.00160 -0.00540 1.97723 A45 1.96543 0.00061 -0.00544 0.00006 -0.00548 1.95995 A46 1.97491 0.00011 0.00342 -0.00325 0.00022 1.97513 A47 1.86476 -0.00026 -0.00108 -0.00034 -0.00142 1.86334 A48 1.95636 -0.00023 -0.00193 -0.00039 -0.00237 1.95400 A49 1.90361 -0.00006 -0.00135 0.00029 -0.00107 1.90254 A50 1.90659 0.00010 0.00140 0.00035 0.00174 1.90833 A51 1.85252 0.00035 -0.00080 0.00382 0.00302 1.85554 A52 1.99033 -0.00026 0.00247 -0.00162 0.00085 1.99118 A53 1.89042 0.00027 -0.00148 -0.00026 -0.00175 1.88868 A54 1.89525 -0.00015 -0.00136 0.00222 0.00086 1.89611 A55 1.93360 0.00023 -0.00136 0.00074 -0.00060 1.93300 A56 1.88070 -0.00006 0.00086 -0.00012 0.00071 1.88141 A57 1.86952 -0.00003 0.00081 -0.00088 -0.00006 1.86946 A58 1.91827 -0.00028 -0.00151 -0.00017 -0.00169 1.91658 A59 1.97831 0.00021 -0.00205 0.00071 -0.00134 1.97696 A60 1.92869 -0.00036 -0.00110 0.00012 -0.00099 1.92770 A61 1.87719 0.00013 0.00141 0.00000 0.00141 1.87860 A62 1.87503 0.00038 0.00107 -0.00013 0.00094 1.87597 A63 1.88272 -0.00005 0.00248 -0.00058 0.00190 1.88462 A64 1.91112 -0.00007 0.00212 0.00058 0.00247 1.91360 A65 1.94606 -0.00022 -0.00141 0.00071 -0.00069 1.94538 A66 1.91004 0.00019 -0.00043 0.00014 -0.00019 1.90985 A67 1.90967 -0.00004 0.00271 -0.00087 0.00187 1.91153 A68 1.91787 0.00011 -0.00142 0.00046 -0.00083 1.91704 A69 1.86866 0.00004 -0.00168 -0.00105 -0.00277 1.86589 A70 1.90781 0.00050 0.00997 0.00100 0.01048 1.91829 A71 1.88966 0.00021 -0.00014 0.00137 0.00139 1.89105 A72 1.94802 0.00034 0.00205 0.00045 0.00270 1.95073 A73 1.92706 -0.00099 -0.00539 -0.00300 -0.00835 1.91871 A74 1.88812 0.00000 -0.00641 0.00197 -0.00438 1.88374 A75 1.90345 -0.00009 -0.00008 -0.00188 -0.00213 1.90132 A76 2.01080 -0.00007 0.00755 -0.00074 0.00622 2.01702 A77 2.14668 0.00086 -0.00324 0.00091 -0.00206 2.14462 A78 2.12564 -0.00079 -0.00434 -0.00004 -0.00411 2.12153 A79 1.97018 0.00048 0.00299 0.00166 0.00429 1.97447 A80 1.96900 0.00007 -0.00447 0.00213 -0.00225 1.96674 A81 1.83279 -0.00002 0.00258 -0.00097 0.00163 1.83441 A82 1.89866 -0.00038 -0.00135 -0.00146 -0.00272 1.89594 A83 1.91564 -0.00012 0.00074 -0.00155 -0.00066 1.91497 A84 1.87400 -0.00003 -0.00036 0.00005 -0.00032 1.87368 A85 1.82741 0.00019 0.00271 -0.00064 0.00199 1.82940 A86 1.88659 -0.00135 -0.00077 -0.00563 -0.00640 1.88019 A87 2.05543 0.00008 0.00039 -0.00009 0.00030 2.05573 A88 1.94830 0.00010 -0.00010 0.00015 0.00005 1.94835 A89 1.94714 0.00018 0.00088 -0.00030 0.00058 1.94772 A90 1.84957 -0.00041 -0.00050 0.00005 -0.00045 1.84913 A91 1.90748 -0.00035 -0.00186 0.00037 -0.00149 1.90599 A92 1.90550 0.00023 0.00142 -0.00034 0.00108 1.90658 A93 1.90440 0.00026 0.00027 0.00003 0.00031 1.90470 D1 2.96518 0.00015 0.00730 -0.00042 0.00691 2.97209 D2 -0.28288 -0.00003 0.00466 -0.00033 0.00433 -0.27855 D3 -1.18573 0.00016 0.01025 -0.00107 0.00919 -1.17654 D4 1.84939 -0.00003 0.00761 -0.00098 0.00661 1.85600 D5 0.85648 0.00034 0.01236 -0.00122 0.01115 0.86763 D6 -2.39159 0.00016 0.00972 -0.00113 0.00858 -2.38301 D7 0.84433 0.00002 -0.00738 0.00100 -0.00642 0.83791 D8 2.88316 0.00035 -0.00348 0.00015 -0.00334 2.87982 D9 -1.32363 0.00006 -0.00809 0.00019 -0.00792 -1.33154 D10 -1.28067 -0.00015 -0.00875 0.00158 -0.00719 -1.28787 D11 0.75816 0.00018 -0.00484 0.00073 -0.00411 0.75405 D12 2.83456 -0.00011 -0.00946 0.00077 -0.00869 2.82587 D13 2.98123 -0.00002 -0.00900 0.00091 -0.00810 2.97313 D14 -1.26312 0.00032 -0.00509 0.00007 -0.00502 -1.26814 D15 0.81328 0.00003 -0.00970 0.00010 -0.00960 0.80368 D16 3.01339 -0.00023 -0.00005 -0.00030 -0.00037 3.01302 D17 -0.10593 -0.00022 -0.00275 0.00027 -0.00250 -0.10843 D18 -0.02357 -0.00001 0.00254 -0.00038 0.00215 -0.02142 D19 3.14029 0.00000 -0.00017 0.00019 0.00002 3.14032 D20 -2.94110 0.00024 0.00077 -0.00055 0.00026 -2.94084 D21 0.12797 0.00018 0.00072 0.00015 0.00089 0.12886 D22 0.10431 0.00011 -0.00158 -0.00048 -0.00203 0.10228 D23 -3.10980 0.00005 -0.00163 0.00022 -0.00141 -3.11120 D24 -0.04175 -0.00008 -0.00174 0.00038 -0.00136 -0.04312 D25 -3.13703 -0.00001 -0.00186 0.00086 -0.00099 -3.13803 D26 3.07784 -0.00009 0.00095 -0.00019 0.00075 3.07858 D27 -0.01744 -0.00002 0.00083 0.00029 0.00111 -0.01633 D28 0.02925 0.00008 -0.00030 0.00050 0.00021 0.02946 D29 -3.08555 0.00001 0.00101 0.00002 0.00104 -3.08451 D30 3.12401 0.00002 -0.00013 0.00002 -0.00010 3.12391 D31 0.00921 -0.00005 0.00118 -0.00046 0.00072 0.00993 D32 0.04835 0.00003 0.00144 -0.00139 0.00004 0.04840 D33 -3.03979 0.00000 0.00062 -0.00075 -0.00011 -3.03990 D34 -3.11770 0.00009 0.00023 -0.00095 -0.00073 -3.11843 D35 0.07734 0.00006 -0.00059 -0.00031 -0.00088 0.07646 D36 -0.02558 0.00029 -0.01601 0.00340 -0.01261 -0.03819 D37 -3.14007 0.00022 -0.01466 0.00291 -0.01176 3.13136 D38 -0.12029 -0.00012 -0.00055 0.00145 0.00089 -0.11940 D39 3.08113 -0.00009 -0.00048 0.00083 0.00035 3.08148 D40 2.97508 -0.00007 0.00018 0.00090 0.00104 2.97612 D41 -0.10668 -0.00004 0.00025 0.00028 0.00050 -0.10619 D42 2.78941 0.00026 0.00426 -0.00153 0.00278 2.79219 D43 -0.30258 0.00021 0.00340 -0.00091 0.00257 -0.30000 D44 -0.48949 0.00010 -0.00382 -0.00062 -0.00447 -0.49396 D45 1.61331 0.00006 -0.00307 -0.00166 -0.00474 1.60858 D46 -2.65161 0.00031 -0.00475 0.00049 -0.00421 -2.65582 D47 2.58843 0.00005 -0.00393 0.00004 -0.00394 2.58449 D48 -1.59195 0.00001 -0.00318 -0.00101 -0.00421 -1.59615 D49 0.42631 0.00026 -0.00486 0.00114 -0.00368 0.42263 D50 0.94472 -0.00025 -0.00060 0.00236 0.00178 0.94651 D51 -1.20963 -0.00052 0.00243 0.00197 0.00439 -1.20524 D52 3.00470 -0.00038 -0.00321 0.00202 -0.00116 3.00354 D53 -1.18703 -0.00033 0.00128 0.00324 0.00453 -1.18250 D54 2.94180 -0.00060 0.00431 0.00284 0.00714 2.94894 D55 0.87295 -0.00047 -0.00133 0.00289 0.00159 0.87454 D56 2.85054 0.00004 0.00070 0.00183 0.00251 2.85305 D57 0.69619 -0.00024 0.00373 0.00144 0.00512 0.70130 D58 -1.37267 -0.00010 -0.00191 0.00149 -0.00043 -1.37310 D59 -1.56928 -0.00022 0.00238 -0.00923 -0.00687 -1.57614 D60 0.59223 0.00010 0.00122 -0.00960 -0.00838 0.58385 D61 2.61683 0.00013 0.00066 -0.00960 -0.00894 2.60790 D62 0.51691 -0.00029 0.00271 -0.01145 -0.00875 0.50816 D63 2.67842 0.00003 0.00155 -0.01182 -0.01027 2.66815 D64 -1.58016 0.00006 0.00099 -0.01182 -0.01082 -1.59099 D65 2.84382 -0.00079 0.00379 -0.01127 -0.00754 2.83628 D66 -1.27786 -0.00047 0.00262 -0.01164 -0.00905 -1.28692 D67 0.74674 -0.00044 0.00207 -0.01164 -0.00961 0.73713 D68 1.48725 0.00004 0.01015 -0.00309 0.00714 1.49440 D69 -2.63467 -0.00005 0.00717 -0.00206 0.00510 -2.62957 D70 -0.59915 -0.00006 0.00603 -0.00150 0.00454 -0.59461 D71 -0.52019 0.00001 0.00871 -0.00110 0.00772 -0.51248 D72 1.64107 -0.00008 0.00574 -0.00007 0.00567 1.64674 D73 -2.60660 -0.00009 0.00460 0.00049 0.00512 -2.60148 D74 -2.75666 0.00040 0.00703 -0.00191 0.00522 -2.75144 D75 -0.59539 0.00031 0.00406 -0.00088 0.00317 -0.59222 D76 1.44012 0.00029 0.00291 -0.00032 0.00262 1.44274 D77 -1.21105 0.00025 0.00532 -0.00300 0.00234 -1.20870 D78 3.00963 -0.00017 0.00089 -0.00153 -0.00063 3.00901 D79 0.90981 -0.00001 0.00435 -0.00252 0.00183 0.91164 D80 0.91381 0.00084 0.00600 -0.00319 0.00276 0.91657 D81 -1.14869 0.00042 0.00157 -0.00172 -0.00021 -1.14890 D82 3.03467 0.00058 0.00503 -0.00270 0.00224 3.03692 D83 3.03939 0.00069 0.00884 0.00117 0.01004 3.04943 D84 0.97688 0.00027 0.00441 0.00264 0.00707 0.98395 D85 -1.12294 0.00043 0.00787 0.00166 0.00953 -1.11341 D86 -0.98455 0.00058 0.00011 -0.00077 -0.00060 -0.98515 D87 1.13137 0.00034 0.00402 -0.00100 0.00297 1.13434 D88 -3.08775 0.00037 0.00078 -0.00178 -0.00099 -3.08874 D89 -3.04926 0.00005 0.00075 -0.00122 -0.00035 -3.04961 D90 -0.93335 -0.00019 0.00466 -0.00146 0.00322 -0.93013 D91 1.13072 -0.00016 0.00142 -0.00223 -0.00074 1.12998 D92 1.08537 0.00019 0.00120 -0.00488 -0.00359 1.08179 D93 -3.08190 -0.00006 0.00512 -0.00512 -0.00002 -3.08191 D94 -1.01783 -0.00002 0.00188 -0.00589 -0.00398 -1.02181 D95 -2.78201 -0.00064 -0.10911 -0.05486 -0.16399 -2.94601 D96 -0.78381 -0.00063 -0.11100 -0.05601 -0.16703 -0.95084 D97 1.39893 -0.00079 -0.11297 -0.05307 -0.16600 1.23293 D98 2.23268 0.00043 -0.01147 0.01047 -0.00103 2.23165 D99 -1.66004 0.00026 -0.02337 0.00147 -0.02196 -1.68200 D100 0.06209 0.00035 -0.01409 0.01131 -0.00277 0.05933 D101 2.45256 0.00019 -0.02599 0.00230 -0.02369 2.42887 D102 -1.99516 0.00037 -0.01292 0.01002 -0.00291 -1.99806 D103 0.39531 0.00021 -0.02483 0.00101 -0.02383 0.37148 D104 -0.76990 -0.00074 0.01814 -0.01998 -0.00187 -0.77177 D105 -2.86513 -0.00056 0.01848 -0.01817 0.00029 -2.86484 D106 1.39572 -0.00071 0.02113 -0.02236 -0.00124 1.39448 D107 3.11601 -0.00021 0.02929 -0.01043 0.01885 3.13486 D108 1.02079 -0.00003 0.02963 -0.00862 0.02100 1.04179 D109 -1.00156 -0.00017 0.03228 -0.01281 0.01947 -0.98208 D110 2.89334 0.00036 0.01305 0.00707 0.02006 2.91340 D111 -1.28879 0.00047 0.01239 0.00743 0.01976 -1.26904 D112 0.82689 0.00029 0.01336 0.00726 0.02055 0.84744 D113 -0.94626 -0.00029 0.00496 -0.00373 0.00130 -0.94495 D114 1.15479 -0.00019 0.00430 -0.00337 0.00101 1.15579 D115 -3.01271 -0.00037 0.00527 -0.00354 0.00180 -3.01091 D116 0.44666 0.00057 -0.00999 0.01955 0.00955 0.45621 D117 -1.69139 0.00023 -0.00880 0.02051 0.01170 -1.67969 D118 2.55188 0.00017 -0.00954 0.02124 0.01169 2.56357 D119 2.51954 0.00027 -0.01009 0.01728 0.00718 2.52672 D120 0.38149 -0.00007 -0.00891 0.01824 0.00933 0.39082 D121 -1.65842 -0.00012 -0.00965 0.01896 0.00932 -1.64911 D122 -1.74592 0.00072 -0.01102 0.02219 0.01115 -1.73477 D123 2.39922 0.00038 -0.00983 0.02315 0.01330 2.41251 D124 0.35930 0.00032 -0.01057 0.02387 0.01329 0.37259 D125 1.14091 -0.00079 -0.01589 -0.00094 -0.01695 1.12396 D126 -0.95909 -0.00001 -0.01511 0.00129 -0.01384 -0.97294 D127 -3.05428 -0.00024 -0.01616 0.00245 -0.01377 -3.06805 D128 -0.99685 -0.00044 -0.01722 -0.00163 -0.01890 -1.01576 D129 -3.09686 0.00033 -0.01645 0.00060 -0.01580 -3.11265 D130 1.09114 0.00010 -0.01750 0.00176 -0.01572 1.07542 D131 -3.04384 -0.00054 -0.01596 -0.00012 -0.01616 -3.06000 D132 1.13934 0.00024 -0.01518 0.00211 -0.01305 1.12629 D133 -0.95585 0.00001 -0.01623 0.00327 -0.01298 -0.96883 D134 -0.98330 0.00047 0.02742 0.00286 0.03040 -0.95290 D135 2.14655 0.00015 0.03363 0.01427 0.04796 2.19451 D136 1.09366 0.00044 0.03024 0.00333 0.03348 1.12714 D137 -2.05968 0.00012 0.03645 0.01474 0.05104 -2.00864 D138 -3.10784 -0.00024 0.02279 0.00050 0.02346 -3.08438 D139 0.02200 -0.00057 0.02901 0.01191 0.04103 0.06303 D140 0.65867 -0.00022 -0.02513 -0.00147 -0.02668 0.63199 D141 -1.54086 -0.00036 -0.02043 -0.00434 -0.02476 -1.56562 D142 2.69659 -0.00002 -0.01963 -0.00267 -0.02243 2.67416 D143 -2.47133 0.00009 -0.03125 -0.01274 -0.04400 -2.51533 D144 1.61232 -0.00005 -0.02656 -0.01560 -0.04208 1.57024 D145 -0.43341 0.00028 -0.02576 -0.01394 -0.03975 -0.47317 D146 0.57513 0.00008 -0.00598 0.00138 -0.00467 0.57046 D147 -1.54731 -0.00041 -0.01141 0.00080 -0.01038 -1.55770 D148 2.67477 0.00014 -0.00999 0.00336 -0.00659 2.66818 D149 -1.03965 -0.00005 0.01092 -0.00223 0.00869 -1.03096 D150 1.10018 -0.00029 0.00907 -0.00185 0.00722 1.10740 D151 -3.11231 -0.00013 0.00957 -0.00194 0.00763 -3.10468 Item Value Threshold Converged? Maximum Force 0.002568 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.241529 0.001800 NO RMS Displacement 0.020463 0.001200 NO Predicted change in Energy=-2.678814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008478 0.074023 -0.045180 2 6 0 0.062974 0.014251 1.468859 3 6 0 1.226383 0.013284 2.244604 4 6 0 1.164725 0.109290 3.641382 5 6 0 -0.054176 0.261643 4.324125 6 6 0 -1.207341 0.275682 3.535614 7 6 0 -1.134214 0.088300 2.166951 8 6 0 -2.547024 0.072431 1.616890 9 6 0 -2.503615 0.659887 0.200839 10 6 0 -1.428677 -0.186938 -0.558525 11 1 0 -1.482644 0.129050 -1.617282 12 7 0 -1.677445 -1.635229 -0.452815 13 6 0 -2.869946 -2.107340 0.238696 14 6 0 -3.134722 -1.367724 1.564605 15 1 0 -2.731808 -1.932405 2.410657 16 1 0 -4.219458 -1.308420 1.704017 17 1 0 -2.712633 -3.174246 0.449283 18 1 0 -3.768495 -2.046457 -0.399606 19 6 0 -1.441456 -2.349079 -1.691922 20 1 0 -1.413586 -3.428110 -1.499641 21 1 0 -2.221059 -2.164434 -2.459533 22 1 0 -0.472488 -2.065469 -2.118710 23 6 0 -2.190634 2.166070 0.232108 24 6 0 -3.230653 2.893940 1.110047 25 6 0 -3.112437 2.422868 2.550981 26 6 0 -3.212094 0.895562 2.763581 27 1 0 -4.264149 0.631592 2.917871 28 8 0 -2.494594 0.522338 3.959568 29 8 0 -2.956464 3.184196 3.481641 30 1 0 -4.231870 2.664322 0.722066 31 1 0 -3.085066 3.976922 1.097125 32 1 0 -1.184395 2.358467 0.620851 33 1 0 -2.220121 2.566609 -0.790181 34 8 0 -3.795743 0.475820 -0.389607 35 1 0 -3.720430 0.680740 -1.335233 36 8 0 -0.204367 0.425461 5.669362 37 6 0 0.962604 0.398857 6.472262 38 1 0 1.503524 -0.551580 6.369106 39 1 0 1.640142 1.228583 6.228482 40 1 0 0.619938 0.507761 7.503294 41 1 0 2.093619 0.107948 4.201091 42 1 0 2.201151 -0.043848 1.765594 43 1 0 0.368344 1.056413 -0.389692 44 1 0 0.674406 -0.670437 -0.496278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516199 0.000000 3 C 2.594243 1.398320 0.000000 4 C 3.863793 2.437774 1.401430 0.000000 5 C 4.373781 2.868357 2.454774 1.405372 0.000000 6 C 3.786948 2.439984 2.767412 2.380247 1.397046 7 C 2.489874 1.387831 2.363064 2.731211 2.418663 8 C 3.048454 2.614840 3.825718 4.228121 3.684998 9 C 2.591211 2.934638 4.302087 5.059369 4.812467 10 C 1.548237 2.525032 3.866130 4.944968 5.092224 11 H 2.167482 3.453460 4.718728 5.887487 6.112154 12 N 2.435169 3.072894 4.292538 5.280505 5.390017 13 C 3.622742 3.823149 5.029972 5.724534 5.498306 14 C 3.814414 3.484865 4.624804 4.997982 4.445172 15 H 4.191189 3.533732 4.413678 4.567951 3.955366 16 H 4.779779 4.488205 5.629948 5.895143 5.165234 17 H 4.266168 4.348568 5.375813 6.000417 5.821265 18 H 4.345985 4.734748 6.015246 6.731530 6.437168 19 C 3.268867 4.223645 5.309836 6.424943 6.703226 20 H 4.050020 4.779338 5.729921 6.752111 7.026985 21 H 3.976258 5.039418 6.225449 7.338564 7.523247 22 H 3.017993 4.181221 5.123074 6.370927 6.862985 23 C 3.047891 3.352407 4.512276 5.206912 4.993586 24 C 4.447297 4.389685 5.426837 5.786301 5.229655 25 C 4.690121 4.129850 4.972456 4.983547 4.143415 26 C 4.351569 3.630301 4.554978 4.532693 3.579050 27 H 5.229331 4.604861 5.566106 5.501722 4.454020 28 O 4.743877 3.605959 4.128669 3.696278 2.481230 29 O 5.559004 4.818387 5.392694 5.144392 4.204090 30 H 5.027809 5.101594 6.256088 6.646340 6.016711 31 H 5.109549 5.074555 5.967891 6.284310 5.779543 32 H 2.661809 2.787543 3.734743 4.438555 4.403215 33 H 3.425589 4.102477 5.254310 6.093796 6.013344 34 O 3.840855 4.307742 5.689882 6.402302 6.021999 35 H 3.992130 4.756184 6.142612 6.996999 6.756137 36 O 5.729294 4.229041 3.734421 2.467201 1.363472 37 C 6.594917 5.098166 4.253391 2.852820 2.380580 38 H 6.615860 5.138848 4.172216 2.827014 2.696239 39 H 6.584389 5.159076 4.185622 2.858658 2.726217 40 H 7.585610 6.080145 5.316587 3.920451 3.259159 41 H 4.730728 3.405494 2.142172 1.084490 2.156799 42 H 2.846158 2.159450 1.087607 2.148536 3.424311 43 H 1.101491 2.152572 2.960383 4.216732 4.798985 44 H 1.095979 2.168965 2.878296 4.238940 4.963455 6 7 8 9 10 6 C 0.000000 7 C 1.383365 0.000000 8 C 2.348949 1.516196 0.000000 9 C 3.598425 2.463243 1.533685 0.000000 10 C 4.126134 2.755119 2.459757 1.565005 0.000000 11 H 5.162328 3.800458 3.405287 2.151682 1.106222 12 N 4.447488 3.182582 2.820630 2.525348 1.473298 13 C 4.394623 3.398789 2.599057 2.791626 2.529972 14 C 3.209432 2.546539 1.556332 2.523759 2.968590 15 H 2.909497 2.587460 2.164158 3.413993 3.682506 16 H 3.864838 3.418167 2.170570 3.012954 3.763679 17 H 4.867580 4.010735 3.454221 3.847855 3.404148 18 H 5.238110 4.252510 3.169848 3.047089 2.992961 19 C 5.854170 4.574507 4.246672 3.710068 2.441230 20 H 6.254151 5.087935 4.821953 4.559771 3.375073 21 H 6.551608 5.259315 4.661227 3.890271 2.855204 22 H 6.163795 4.841848 4.777973 4.115015 2.622470 23 C 3.931105 3.029318 2.535343 1.538676 2.596599 24 C 4.102736 3.658376 2.947058 2.519173 3.939932 25 C 3.034683 3.083999 2.591674 3.000322 4.394903 26 C 2.235916 2.307645 1.560373 2.669294 3.922853 27 H 3.138846 3.264283 2.225698 3.237676 4.560178 28 O 1.377533 2.291834 2.386065 3.761256 4.696001 29 O 3.394377 3.825386 3.650756 4.164237 5.479199 30 H 4.771732 4.280076 3.218278 2.697461 4.198510 31 H 4.813653 4.480148 3.975512 3.484843 4.777294 32 H 3.582508 2.747107 2.841621 2.191329 2.815970 33 H 4.998657 4.008221 3.481635 2.167505 2.874382 34 O 4.706085 3.710781 2.397510 1.432516 2.463896 35 H 5.495893 4.393721 3.234494 1.959743 2.570657 36 O 2.362472 3.639393 4.694167 5.936854 6.376562 37 C 3.653456 4.798833 5.999890 7.170325 7.449386 38 H 4.007721 5.002521 6.275339 7.454685 7.531456 39 H 4.033326 5.049092 6.335284 7.336662 7.581874 40 H 4.374391 5.632899 6.698426 7.943901 8.346997 41 H 3.371548 3.815366 5.311772 6.118923 5.928530 42 H 3.853945 3.362025 4.751926 5.007847 4.312500 43 H 4.301204 3.119511 3.673413 2.958735 2.191737 44 H 4.548875 3.307503 3.923639 3.515047 2.158843 11 12 13 14 15 11 H 0.000000 12 N 2.122878 0.000000 13 C 3.220357 1.457098 0.000000 14 C 3.885112 2.503038 1.541159 0.000000 15 H 4.694071 3.065856 2.183369 1.094079 0.000000 16 H 4.537345 3.349710 2.146304 1.095264 1.761192 17 H 4.085991 2.062515 1.098810 2.164630 2.321535 18 H 3.382407 2.131767 1.103870 2.172665 2.997551 19 C 2.479594 1.449364 2.413775 3.799365 4.320855 20 H 3.559774 2.092818 2.624354 4.073954 4.389223 21 H 2.552393 2.145341 2.775744 4.202762 4.902393 22 H 2.467338 2.100531 3.362577 4.597950 5.063339 23 C 2.840941 3.896455 4.327071 3.892885 4.672949 24 C 4.258929 5.036702 5.089416 4.286911 5.023349 25 C 5.029140 5.248824 5.091979 3.916889 4.374125 26 C 4.771845 4.370956 3.938213 2.562419 2.890091 27 H 5.343869 4.815708 4.077196 2.665371 3.029755 28 O 5.681547 4.979153 4.571759 3.117362 2.912243 29 O 6.124139 6.351590 6.206813 4.942345 5.232311 30 H 4.411167 5.137272 4.985703 4.262745 5.121662 31 H 4.974121 5.989988 6.148285 5.365281 6.063852 32 H 3.173089 4.164789 4.788585 4.310330 4.899946 33 H 2.677623 4.250148 4.829768 4.675520 5.545117 34 O 2.641564 2.991272 2.815063 2.766685 3.843564 35 H 2.321982 3.211878 3.312697 3.598377 4.673071 36 O 7.403853 6.625516 6.558393 5.352712 4.750436 37 C 8.455339 7.685315 7.734779 6.632797 5.964905 38 H 8.553529 7.604700 7.689574 6.727752 5.959365 39 H 8.515679 7.990465 8.206510 7.161835 6.609204 40 H 9.367453 8.553949 8.473041 7.272066 6.566853 41 H 6.829610 6.238464 6.726444 6.038561 5.536555 42 H 5.004408 4.743137 5.683787 5.501326 5.321357 43 H 2.406894 3.381446 4.570638 4.686917 5.136725 44 H 2.559042 2.542424 3.894523 4.386674 4.652433 16 17 18 19 20 16 H 0.000000 17 H 2.706693 0.000000 18 H 2.274488 1.762773 0.000000 19 C 4.509176 2.623271 2.678950 0.000000 20 H 4.757039 2.355902 2.943576 1.096384 0.000000 21 H 4.696968 3.118104 2.579103 1.109550 1.780528 22 H 5.406121 3.583604 3.717437 1.096120 1.767965 23 C 4.284242 5.370161 4.542477 4.964849 5.907420 24 C 4.357794 6.125997 5.193828 6.208180 7.076759 25 C 3.983134 5.992050 5.395484 6.600446 7.316254 26 C 2.644805 4.708372 4.355549 5.789159 6.332758 27 H 2.288905 4.794323 4.292234 6.172697 6.642387 28 O 3.378512 5.102389 5.217656 6.426000 6.824777 29 O 4.993866 7.048718 6.563780 7.725162 8.421177 30 H 4.092317 6.039152 4.864596 6.224784 7.070815 31 H 5.439669 7.190105 6.244067 7.106231 8.023187 32 H 4.881692 5.742461 5.207903 5.251284 6.167129 33 H 5.023368 5.893747 4.881638 5.058008 6.090196 34 O 2.783220 3.898698 2.522444 3.901121 4.706115 35 H 3.666446 4.365898 2.883628 3.807985 4.714998 36 O 5.903495 6.818981 7.459609 7.963477 8.228415 37 C 7.246014 7.908900 8.693989 8.943408 9.156593 38 H 7.422155 7.726490 8.708864 8.768356 8.871366 39 H 7.825732 8.469397 9.160284 9.221101 9.525436 40 H 7.768518 8.626834 9.393520 9.846973 10.033899 41 H 6.935158 6.924516 7.757078 7.298037 7.569844 42 H 6.544246 5.973051 6.658469 5.526038 5.931384 43 H 5.569918 5.300451 5.171203 4.070449 4.951587 44 H 5.403538 4.316848 4.652113 2.953689 3.601557 21 22 23 24 25 21 H 0.000000 22 H 1.784223 0.000000 23 C 5.098933 5.136564 0.000000 24 C 6.272825 6.529019 1.543442 0.000000 25 C 6.851507 6.994320 2.508554 1.520584 0.000000 26 C 6.134056 6.333238 3.010969 2.593845 1.545249 27 H 6.395972 6.856966 3.723898 3.074827 2.160953 28 O 6.964081 6.908772 4.085121 3.779689 2.444966 29 O 8.027840 8.068026 3.490350 2.404971 1.212467 30 H 6.122321 6.676367 2.157535 1.098039 2.157860 31 H 7.149306 7.326503 2.197145 1.092800 2.128269 32 H 5.569566 5.251972 1.095743 2.170994 2.728900 33 H 5.016922 5.125949 1.098351 2.176967 3.461250 34 O 3.706098 4.526806 2.412437 2.900964 3.592348 35 H 3.406931 4.324885 2.646326 3.334296 4.302014 36 O 8.766614 8.181118 6.044726 6.003262 4.708588 37 C 9.822582 9.051916 7.211483 7.249979 6.006582 38 H 9.716927 8.845310 7.661277 7.870307 6.688237 39 H 10.094703 9.218980 7.177063 7.259231 6.126772 40 H 10.699056 10.019873 7.969909 7.835464 6.490274 41 H 8.254942 7.158808 6.192214 6.757527 5.931672 42 H 6.473370 5.130606 5.150058 6.210059 5.910646 43 H 4.622024 3.666422 2.857681 4.310279 4.757163 44 H 3.803961 2.427709 4.096922 5.525808 5.761467 26 27 28 29 30 26 C 0.000000 27 H 1.095584 0.000000 28 O 1.443776 2.056306 0.000000 29 O 2.412220 2.922954 2.743579 0.000000 30 H 2.887254 2.992422 4.252957 3.084183 0.000000 31 H 3.505423 3.987052 4.525084 2.516122 1.782904 32 H 3.292863 4.212277 4.029271 3.464993 3.064456 33 H 4.050387 4.655319 5.178271 4.378593 2.518645 34 O 3.234103 3.344111 4.539877 4.798568 2.493103 35 H 4.135798 4.287999 5.437158 5.482081 2.903213 36 O 4.208442 4.908669 2.859706 4.468868 6.760844 37 C 5.606170 6.325094 4.275640 5.662246 8.073391 38 H 6.109917 6.824733 4.790002 6.494995 8.667515 39 H 5.971653 6.795381 4.768940 5.700732 8.176948 40 H 6.107351 6.700429 4.717893 6.010628 8.612540 41 H 5.553140 6.507079 4.613215 5.956866 7.658359 42 H 5.584057 6.601823 5.213838 6.321873 7.057400 43 H 4.773735 5.707928 5.234283 5.528927 4.998334 44 H 5.308853 6.143372 5.596413 6.623085 6.056114 31 32 33 34 35 31 H 0.000000 32 H 2.541414 0.000000 33 H 2.509788 1.762686 0.000000 34 O 3.869515 3.374096 2.648479 0.000000 35 H 4.145463 3.615592 2.470731 0.970501 0.000000 36 O 6.466580 5.494036 7.097427 7.043552 7.841697 37 C 7.620911 6.533658 8.220217 8.350631 9.108636 38 H 8.328041 6.981097 8.651244 8.649739 9.389629 39 H 7.497452 6.379669 8.121180 8.597360 9.286853 40 H 8.173196 7.351785 9.004805 9.044177 9.848262 41 H 7.170937 5.350545 7.040324 7.476257 8.048735 42 H 6.675143 4.306214 5.735339 6.393566 6.723487 43 H 4.760886 2.264407 3.023447 4.204368 4.213461 44 H 6.186316 3.725235 4.352371 4.616007 4.673769 36 37 38 39 40 36 O 0.000000 37 C 1.416749 0.000000 38 H 2.088334 1.098437 0.000000 39 H 2.088021 1.098604 1.790927 0.000000 40 H 2.012351 1.091928 1.785864 1.784809 0.000000 41 H 2.745427 2.553828 2.341682 2.360461 3.638149 42 H 4.609356 4.886993 4.683673 4.674524 5.977098 43 H 6.118679 6.918955 7.039576 6.741464 7.916031 44 H 6.323634 7.055990 6.916289 7.054170 8.086054 41 42 43 44 41 H 0.000000 42 H 2.442591 0.000000 43 H 4.995143 3.035625 0.000000 44 H 4.968433 2.799934 1.756999 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.189784 -1.507939 -1.590249 2 6 0 0.183831 -1.400015 -0.957482 3 6 0 1.317291 -2.125176 -1.337888 4 6 0 2.575489 -1.841182 -0.789899 5 6 0 2.770188 -0.790073 0.122424 6 6 0 1.631852 -0.064605 0.482461 7 6 0 0.383536 -0.416951 0.001568 8 6 0 -0.642878 0.500465 0.636920 9 6 0 -1.777444 0.703791 -0.374815 10 6 0 -2.245152 -0.739782 -0.757680 11 1 0 -3.152319 -0.612766 -1.377877 12 7 0 -2.555740 -1.561576 0.425027 13 6 0 -2.478352 -0.963681 1.751552 14 6 0 -1.220611 -0.096145 1.953145 15 1 0 -0.429105 -0.669293 2.445108 16 1 0 -1.486316 0.727890 2.623944 17 1 0 -2.460446 -1.792876 2.472315 18 1 0 -3.376104 -0.366518 1.988124 19 6 0 -3.740310 -2.380043 0.259006 20 1 0 -3.789794 -3.128641 1.058512 21 1 0 -4.683640 -1.796519 0.286002 22 1 0 -3.702910 -2.918851 -0.694811 23 6 0 -1.306795 1.537686 -1.579237 24 6 0 -0.744801 2.888358 -1.087242 25 6 0 0.497638 2.655286 -0.242139 26 6 0 0.321996 1.686437 0.948775 27 1 0 0.011978 2.263720 1.826805 28 8 0 1.587946 1.068376 1.264780 29 8 0 1.560246 3.192011 -0.472065 30 1 0 -1.517770 3.386376 -0.487088 31 1 0 -0.467957 3.539609 -1.919973 32 1 0 -0.539317 1.010249 -2.156681 33 1 0 -2.153640 1.710949 -2.256885 34 8 0 -2.831697 1.413694 0.286011 35 1 0 -3.612610 1.386059 -0.289561 36 8 0 3.963543 -0.402705 0.656190 37 6 0 5.117290 -1.144893 0.302352 38 1 0 5.020263 -2.202458 0.582898 39 1 0 5.329321 -1.074332 -0.773285 40 1 0 5.943493 -0.699066 0.859967 41 1 0 3.426509 -2.427977 -1.117857 42 1 0 1.236031 -2.912293 -2.084032 43 1 0 -1.154043 -1.119245 -2.620259 44 1 0 -1.509638 -2.553221 -1.669306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4279881 0.2480734 0.1972051 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2151.3854032545 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.92D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001095 0.000088 0.000746 Ang= 0.15 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) = -1054.15155976 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0092 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 0.000789532 0.000806667 0.000849270 2 6 0.000564315 -0.000595663 -0.001065187 3 6 0.000869074 0.000128173 -0.000649353 4 6 0.001334781 -0.000264872 0.000627405 5 6 0.000214936 0.000650916 0.001876876 6 6 -0.001322337 0.000430517 0.000596894 7 6 -0.000182172 -0.000670231 -0.000652987 8 6 -0.000810673 0.000350064 0.002294195 9 6 0.003556908 -0.001570372 0.001083485 10 6 -0.002267782 0.001402209 -0.001703345 11 1 -0.000208655 -0.000077981 -0.000084645 12 7 0.002137324 -0.000700313 0.000660948 13 6 -0.002553742 -0.000562863 -0.000355106 14 6 0.000101016 -0.000655552 0.000517916 15 1 0.000174100 -0.000009258 0.000009087 16 1 0.000259505 -0.000147730 0.000117748 17 1 -0.000166564 0.000438050 -0.000337066 18 1 0.000118734 0.001215650 -0.000096264 19 6 0.000441642 -0.000182519 0.000261943 20 1 -0.000095359 0.000071835 0.000113760 21 1 0.000228010 0.000042582 -0.000139682 22 1 -0.000236737 0.000212460 0.000049750 23 6 -0.000601766 0.001685697 -0.000982481 24 6 0.002133816 -0.000105895 -0.000279756 25 6 -0.003015477 0.002026693 0.000312071 26 6 -0.000919719 -0.000908271 -0.004617611 27 1 0.000295295 0.000438402 0.000273556 28 8 0.001651547 -0.000578344 0.002432814 29 8 0.000652072 -0.001030512 -0.000362948 30 1 0.000154346 0.000009721 0.000932574 31 1 -0.000482349 0.000439261 -0.000096914 32 1 -0.001275984 -0.000466299 -0.000419922 33 1 -0.000000684 0.000087005 -0.000315650 34 8 -0.001430349 -0.001067663 0.000026650 35 1 0.000286725 0.000508394 -0.000600170 36 8 -0.000275430 -0.000920305 -0.000734313 37 6 0.000259006 0.000530080 0.000552817 38 1 0.000076657 0.000035031 -0.000036250 39 1 0.000132627 -0.000222543 -0.000162221 40 1 -0.000152421 0.000032391 -0.000306821 41 1 -0.000097605 0.000027470 0.000209357 42 1 0.000021782 -0.000033743 0.000187294 43 1 -0.000354895 -0.000684013 0.000130780 44 1 -0.000003048 -0.000114322 -0.000118495 ------------------------------------------------------------------- Cartesian Forces: Max 0.004617611 RMS 0.000988338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003047401 RMS 0.000431873 Search for a local minimum. Step number 19 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 17 18 19 DE= -3.09D-04 DEPred=-2.68D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 8.4853D-01 9.9395D-01 Trust test= 1.15D+00 RLast= 3.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 -1 0 -1 0 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00211 0.00321 0.00519 0.00627 0.00776 Eigenvalues --- 0.00930 0.01205 0.01467 0.01557 0.01795 Eigenvalues --- 0.01927 0.02050 0.02117 0.02323 0.02477 Eigenvalues --- 0.02628 0.02718 0.02774 0.02796 0.02825 Eigenvalues --- 0.02973 0.03299 0.03772 0.04118 0.04255 Eigenvalues --- 0.04413 0.04735 0.04858 0.04911 0.05071 Eigenvalues --- 0.05193 0.05367 0.05649 0.05774 0.05993 Eigenvalues --- 0.06241 0.06546 0.07016 0.07130 0.07500 Eigenvalues --- 0.07689 0.07702 0.07900 0.08270 0.08514 Eigenvalues --- 0.08764 0.09055 0.09209 0.09517 0.09798 Eigenvalues --- 0.10069 0.10411 0.10660 0.11269 0.11348 Eigenvalues --- 0.11824 0.13186 0.14234 0.15941 0.15964 Eigenvalues --- 0.16000 0.16003 0.16007 0.16024 0.16055 Eigenvalues --- 0.16171 0.16403 0.16716 0.18085 0.18362 Eigenvalues --- 0.19690 0.21237 0.21593 0.22590 0.23770 Eigenvalues --- 0.24236 0.24702 0.24904 0.25047 0.25129 Eigenvalues --- 0.26177 0.26865 0.27199 0.27318 0.27629 Eigenvalues --- 0.28134 0.28775 0.29360 0.29734 0.30605 Eigenvalues --- 0.31569 0.31915 0.31949 0.31963 0.31974 Eigenvalues --- 0.31983 0.31991 0.32017 0.32027 0.32036 Eigenvalues --- 0.32076 0.32088 0.32103 0.32119 0.32208 Eigenvalues --- 0.32502 0.32702 0.33299 0.33453 0.33647 Eigenvalues --- 0.35268 0.36272 0.37357 0.42881 0.43715 Eigenvalues --- 0.44425 0.46274 0.47725 0.49831 0.50526 Eigenvalues --- 0.54589 0.54921 0.55920 0.59954 0.63414 Eigenvalues --- 0.99910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.85052590D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42521 -0.08792 -1.71292 2.00985 -0.63422 Iteration 1 RMS(Cart)= 0.01565528 RMS(Int)= 0.00019268 Iteration 2 RMS(Cart)= 0.00024115 RMS(Int)= 0.00006413 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86520 0.00008 0.00078 -0.00051 0.00030 2.86550 R2 2.92574 0.00112 0.00226 -0.00069 0.00158 2.92732 R3 2.08152 -0.00077 -0.00071 -0.00066 -0.00136 2.08015 R4 2.07110 0.00012 -0.00018 0.00022 0.00004 2.07114 R5 2.64244 0.00138 0.00183 0.00063 0.00246 2.64490 R6 2.62262 0.00112 -0.00034 0.00126 0.00093 2.62355 R7 2.64832 0.00128 0.00050 0.00082 0.00133 2.64964 R8 2.05528 -0.00006 -0.00036 0.00009 -0.00027 2.05501 R9 2.65577 0.00113 0.00124 0.00127 0.00251 2.65828 R10 2.04939 0.00002 -0.00026 0.00002 -0.00024 2.04915 R11 2.64003 0.00148 0.00001 0.00097 0.00098 2.64102 R12 2.57659 -0.00075 0.00012 -0.00120 -0.00108 2.57551 R13 2.61418 0.00115 0.00082 0.00095 0.00176 2.61594 R14 2.60316 -0.00020 0.00304 -0.00198 0.00107 2.60423 R15 2.86519 0.00105 0.00132 -0.00077 0.00052 2.86572 R16 2.89824 0.00078 0.00024 0.00148 0.00167 2.89992 R17 2.94104 0.00022 0.00090 0.00245 0.00328 2.94432 R18 2.94868 -0.00107 -0.00196 -0.00233 -0.00430 2.94438 R19 2.95743 -0.00074 -0.00059 -0.00083 -0.00143 2.95600 R20 2.90768 0.00120 0.00007 0.00129 0.00135 2.90903 R21 2.70706 0.00134 -0.00013 0.00388 0.00375 2.71081 R22 2.09046 0.00007 -0.00199 0.00079 -0.00120 2.08926 R23 2.78413 0.00011 0.00481 0.00102 0.00590 2.79003 R24 2.75352 0.00116 0.00304 0.00030 0.00339 2.75691 R25 2.73890 -0.00026 0.00161 0.00056 0.00216 2.74107 R26 2.91237 0.00000 -0.00103 -0.00105 -0.00210 2.91027 R27 2.07645 -0.00052 -0.00108 0.00001 -0.00108 2.07537 R28 2.08601 0.00003 -0.00027 -0.00083 -0.00110 2.08491 R29 2.06751 0.00008 -0.00029 0.00026 -0.00004 2.06747 R30 2.06975 -0.00025 0.00012 -0.00037 -0.00025 2.06950 R31 2.07186 -0.00005 -0.00043 -0.00009 -0.00052 2.07134 R32 2.09675 -0.00005 -0.00063 0.00007 -0.00056 2.09618 R33 2.07137 -0.00018 -0.00042 0.00012 -0.00030 2.07107 R34 2.91668 -0.00001 -0.00218 -0.00136 -0.00355 2.91313 R35 2.07066 -0.00140 -0.00148 0.00000 -0.00149 2.06917 R36 2.07558 0.00032 -0.00007 0.00023 0.00016 2.07574 R37 2.87349 -0.00010 0.00073 -0.00008 0.00066 2.87415 R38 2.07499 -0.00047 -0.00030 0.00076 0.00046 2.07545 R39 2.06509 0.00037 0.00055 -0.00020 0.00034 2.06544 R40 2.92010 0.00105 0.00057 0.00245 0.00304 2.92314 R41 2.29123 -0.00084 0.00018 -0.00035 -0.00017 2.29106 R42 2.07035 -0.00035 -0.00015 -0.00038 -0.00053 2.06982 R43 2.72834 0.00305 -0.00068 0.00447 0.00380 2.73214 R44 1.83398 0.00071 -0.00027 0.00094 0.00067 1.83465 R45 2.67727 0.00029 -0.00028 0.00071 0.00042 2.67769 R46 2.07575 0.00001 -0.00030 0.00028 -0.00002 2.07573 R47 2.07606 -0.00005 -0.00033 0.00016 -0.00017 2.07589 R48 2.06344 -0.00024 -0.00029 -0.00025 -0.00055 2.06290 A1 1.93672 0.00049 0.00161 0.00034 0.00195 1.93868 A2 1.91319 0.00003 -0.00038 0.00039 0.00001 1.91319 A3 1.94163 -0.00017 -0.00107 0.00165 0.00060 1.94223 A4 1.92825 -0.00029 0.00030 -0.00113 -0.00083 1.92743 A5 1.88920 -0.00017 -0.00146 -0.00103 -0.00249 1.88671 A6 1.85310 0.00009 0.00094 -0.00028 0.00065 1.85375 A7 2.19433 0.00039 0.00027 0.00025 0.00054 2.19487 A8 2.05916 -0.00055 -0.00027 -0.00019 -0.00047 2.05870 A9 2.02494 0.00014 -0.00014 -0.00026 -0.00041 2.02453 A10 2.11329 0.00003 -0.00014 0.00034 0.00020 2.11349 A11 2.09600 0.00016 0.00003 0.00051 0.00055 2.09654 A12 2.07372 -0.00020 0.00009 -0.00081 -0.00072 2.07301 A13 2.12914 -0.00019 -0.00029 0.00005 -0.00023 2.12891 A14 2.06760 0.00033 0.00078 0.00066 0.00143 2.06904 A15 2.08551 -0.00014 -0.00054 -0.00067 -0.00121 2.08430 A16 2.02952 0.00014 0.00037 -0.00050 -0.00013 2.02939 A17 2.19923 -0.00005 -0.00047 0.00032 -0.00015 2.19907 A18 2.05413 -0.00010 0.00013 0.00019 0.00032 2.05445 A19 2.10996 0.00001 -0.00021 0.00034 0.00012 2.11008 A20 2.21358 0.00020 0.00114 -0.00109 0.00005 2.21364 A21 1.95859 -0.00021 -0.00099 0.00085 -0.00013 1.95845 A22 2.15375 -0.00015 0.00061 -0.00026 0.00037 2.15412 A23 2.24052 0.00009 0.00003 -0.00028 -0.00028 2.24023 A24 1.88714 0.00006 -0.00063 0.00048 -0.00013 1.88701 A25 1.88029 0.00001 -0.00072 -0.00011 -0.00080 1.87950 A26 1.95384 0.00017 -0.00248 -0.00049 -0.00296 1.95088 A27 1.69616 0.00034 0.00193 0.00094 0.00286 1.69902 A28 1.91146 -0.00016 0.00094 0.00030 0.00112 1.91258 A29 2.08119 -0.00032 -0.00069 -0.00198 -0.00268 2.07851 A30 1.93038 0.00004 0.00070 0.00132 0.00212 1.93250 A31 1.83400 0.00018 0.00100 -0.00018 0.00083 1.83483 A32 1.94115 0.00027 0.00121 0.00101 0.00216 1.94331 A33 1.88159 -0.00009 0.00273 0.00100 0.00375 1.88534 A34 1.98212 0.00010 -0.00038 -0.00100 -0.00133 1.98079 A35 1.92840 -0.00009 0.00084 0.00089 0.00170 1.93009 A36 1.89403 -0.00036 -0.00497 -0.00153 -0.00649 1.88754 A37 1.96654 0.00011 -0.00040 0.00090 0.00047 1.96701 A38 1.89070 0.00024 0.00217 0.00007 0.00226 1.89297 A39 1.87406 -0.00032 -0.00078 -0.00226 -0.00306 1.87100 A40 1.85076 -0.00003 0.00021 0.00190 0.00211 1.85287 A41 1.96181 0.00011 -0.00002 -0.00111 -0.00112 1.96069 A42 1.91902 -0.00011 -0.00113 0.00062 -0.00047 1.91855 A43 2.08374 -0.00056 -0.00811 -0.00212 -0.01041 2.07333 A44 1.97723 -0.00031 -0.00388 -0.00061 -0.00478 1.97245 A45 1.95995 0.00062 -0.00229 0.00239 -0.00027 1.95969 A46 1.97513 0.00012 -0.00386 -0.00329 -0.00735 1.96779 A47 1.86334 -0.00015 0.00038 0.00002 0.00042 1.86375 A48 1.95400 -0.00014 0.00155 0.00000 0.00166 1.95566 A49 1.90254 -0.00013 -0.00028 0.00087 0.00067 1.90321 A50 1.90833 0.00000 0.00205 0.00038 0.00244 1.91077 A51 1.85554 0.00031 0.00030 0.00240 0.00269 1.85822 A52 1.99118 -0.00028 -0.00103 -0.00191 -0.00332 1.98786 A53 1.88868 0.00028 0.00000 0.00013 0.00026 1.88894 A54 1.89611 -0.00011 0.00381 -0.00051 0.00338 1.89949 A55 1.93300 0.00028 -0.00236 0.00046 -0.00180 1.93120 A56 1.88141 -0.00012 0.00102 0.00025 0.00137 1.88278 A57 1.86946 -0.00005 -0.00133 0.00180 0.00042 1.86988 A58 1.91658 -0.00015 -0.00130 0.00021 -0.00109 1.91549 A59 1.97696 0.00029 0.00062 -0.00003 0.00059 1.97756 A60 1.92770 -0.00025 -0.00149 0.00025 -0.00124 1.92646 A61 1.87860 0.00003 0.00115 0.00014 0.00130 1.87990 A62 1.87597 0.00024 0.00083 0.00042 0.00124 1.87721 A63 1.88462 -0.00016 0.00030 -0.00099 -0.00069 1.88393 A64 1.91360 0.00009 0.00282 -0.00039 0.00230 1.91589 A65 1.94538 -0.00026 -0.00137 0.00019 -0.00119 1.94419 A66 1.90985 0.00007 -0.00036 -0.00206 -0.00233 1.90752 A67 1.91153 -0.00014 -0.00039 0.00054 0.00019 1.91172 A68 1.91704 0.00019 0.00038 0.00006 0.00051 1.91754 A69 1.86589 0.00006 -0.00118 0.00169 0.00047 1.86636 A70 1.91829 0.00026 0.00831 0.00181 0.00989 1.92818 A71 1.89105 0.00031 0.00509 -0.00161 0.00363 1.89468 A72 1.95073 0.00022 0.00174 0.00087 0.00262 1.95335 A73 1.91871 -0.00087 -0.00857 -0.00207 -0.01073 1.90798 A74 1.88374 0.00018 -0.00158 0.00060 -0.00101 1.88273 A75 1.90132 -0.00014 -0.00517 0.00033 -0.00497 1.89635 A76 2.01702 -0.00010 0.00371 0.00102 0.00433 2.02135 A77 2.14462 0.00071 -0.00110 0.00123 0.00013 2.14475 A78 2.12153 -0.00060 -0.00233 -0.00221 -0.00454 2.11700 A79 1.97447 0.00058 0.00412 0.00273 0.00672 1.98119 A80 1.96674 0.00024 0.00106 -0.00018 0.00091 1.96765 A81 1.83441 -0.00023 0.00004 0.00112 0.00117 1.83558 A82 1.89594 -0.00056 -0.00454 0.00060 -0.00394 1.89200 A83 1.91497 -0.00007 0.00019 -0.00242 -0.00217 1.91281 A84 1.87368 0.00003 -0.00088 -0.00222 -0.00314 1.87054 A85 1.82940 0.00000 0.00099 -0.00033 0.00063 1.83004 A86 1.88019 -0.00057 -0.00200 0.00445 0.00245 1.88264 A87 2.05573 0.00007 -0.00034 0.00099 0.00064 2.05638 A88 1.94835 0.00005 0.00044 -0.00044 0.00000 1.94835 A89 1.94772 0.00009 0.00038 -0.00017 0.00020 1.94792 A90 1.84913 -0.00031 -0.00018 -0.00061 -0.00079 1.84833 A91 1.90599 -0.00019 -0.00050 -0.00080 -0.00130 1.90469 A92 1.90658 0.00015 -0.00022 0.00103 0.00081 1.90739 A93 1.90470 0.00022 0.00008 0.00109 0.00117 1.90587 D1 2.97209 0.00012 0.00527 0.00160 0.00686 2.97895 D2 -0.27855 -0.00002 0.00358 -0.00058 0.00300 -0.27555 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-1.02181 0.00007 0.00112 0.00010 0.00119 -1.02062 D95 -2.94601 -0.00020 0.02458 -0.00604 0.01853 -2.92747 D96 -0.95084 -0.00008 0.02775 -0.00523 0.02250 -0.92834 D97 1.23293 -0.00026 0.02443 -0.00695 0.01749 1.25042 D98 2.23165 0.00028 0.00744 0.00815 0.01547 2.24712 D99 -1.68200 0.00025 -0.01183 0.00881 -0.00296 -1.68496 D100 0.05933 0.00029 0.00852 0.00935 0.01779 0.07712 D101 2.42887 0.00026 -0.01075 0.01001 -0.00064 2.42822 D102 -1.99806 0.00033 0.00901 0.00727 0.01616 -1.98190 D103 0.37148 0.00030 -0.01026 0.00793 -0.00227 0.36921 D104 -0.77177 -0.00077 -0.02325 -0.01633 -0.03945 -0.81122 D105 -2.86484 -0.00058 -0.02084 -0.01548 -0.03622 -2.90106 D106 1.39448 -0.00079 -0.02229 -0.01838 -0.04059 1.35389 D107 3.13486 -0.00037 -0.00358 -0.01579 -0.01935 3.11551 D108 1.04179 -0.00018 -0.00117 -0.01493 -0.01612 1.02567 D109 -0.98208 -0.00039 -0.00262 -0.01783 -0.02049 -1.00257 D110 2.91340 0.00025 0.01691 0.00167 0.01859 2.93199 D111 -1.26904 0.00038 0.01788 0.00198 0.01988 -1.24916 D112 0.84744 0.00019 0.01762 0.00087 0.01850 0.86594 D113 -0.94495 -0.00027 -0.00338 0.00037 -0.00302 -0.94797 D114 1.15579 -0.00014 -0.00240 0.00068 -0.00174 1.15406 D115 -3.01091 -0.00033 -0.00267 -0.00043 -0.00312 -3.01403 D116 0.45621 0.00054 0.02902 0.01424 0.04330 0.49952 D117 -1.67969 0.00016 0.03160 0.01511 0.04675 -1.63294 D118 2.56357 0.00014 0.03390 0.01255 0.04644 2.61001 D119 2.52672 0.00033 0.02688 0.01279 0.03970 2.56642 D120 0.39082 -0.00004 0.02946 0.01367 0.04315 0.43396 D121 -1.64911 -0.00007 0.03176 0.01111 0.04283 -1.60627 D122 -1.73477 0.00063 0.02821 0.01636 0.04464 -1.69013 D123 2.41251 0.00025 0.03079 0.01724 0.04809 2.46060 D124 0.37259 0.00023 0.03309 0.01468 0.04777 0.42036 D125 1.12396 -0.00068 -0.01396 -0.00231 -0.01638 1.10758 D126 -0.97294 0.00003 -0.01144 0.00011 -0.01142 -0.98436 D127 -3.06805 -0.00014 -0.00940 0.00021 -0.00925 -3.07730 D128 -1.01576 -0.00033 -0.01384 -0.00265 -0.01651 -1.03227 D129 -3.11265 0.00039 -0.01132 -0.00023 -0.01156 -3.12421 D130 1.07542 0.00022 -0.00928 -0.00013 -0.00939 1.06603 D131 -3.06000 -0.00042 -0.01239 -0.00505 -0.01750 -3.07749 D132 1.12629 0.00029 -0.00988 -0.00263 -0.01254 1.11375 D133 -0.96883 0.00012 -0.00784 -0.00253 -0.01037 -0.97919 D134 -0.95290 0.00046 0.02231 0.00708 0.02944 -0.92347 D135 2.19451 0.00001 0.03851 -0.00120 0.03739 2.23189 D136 1.12714 0.00047 0.02852 0.00495 0.03331 1.16045 D137 -2.00864 0.00002 0.04472 -0.00333 0.04126 -1.96738 D138 -3.08438 -0.00008 0.01620 0.00453 0.02076 -3.06361 D139 0.06303 -0.00054 0.03240 -0.00375 0.02872 0.09175 D140 0.63199 -0.00003 -0.01747 -0.00714 -0.02466 0.60733 D141 -1.56562 -0.00034 -0.01836 -0.00934 -0.02768 -1.59330 D142 2.67416 -0.00001 -0.01477 -0.00566 -0.02046 2.65369 D143 -2.51533 0.00042 -0.03346 0.00103 -0.03246 -2.54779 D144 1.57024 0.00011 -0.03435 -0.00118 -0.03548 1.53476 D145 -0.47317 0.00044 -0.03076 0.00251 -0.02826 -0.50143 D146 0.57046 0.00009 -0.00126 -0.00446 -0.00574 0.56472 D147 -1.55770 -0.00043 -0.00629 -0.00706 -0.01327 -1.57096 D148 2.66818 0.00026 -0.00046 -0.00519 -0.00563 2.66255 D149 -1.03096 -0.00011 -0.00512 -0.00403 -0.00915 -1.04011 D150 1.10740 -0.00026 -0.00517 -0.00551 -0.01069 1.09671 D151 -3.10468 -0.00014 -0.00498 -0.00467 -0.00965 -3.11432 Item Value Threshold Converged? Maximum Force 0.003047 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.109488 0.001800 NO RMS Displacement 0.015660 0.001200 NO Predicted change in Energy=-1.188306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010658 0.065760 -0.042955 2 6 0 0.066045 0.006873 1.471245 3 6 0 1.230497 0.009152 2.247770 4 6 0 1.168901 0.108342 3.645031 5 6 0 -0.051201 0.263092 4.327826 6 6 0 -1.204597 0.275112 3.538695 7 6 0 -1.131343 0.083079 2.169740 8 6 0 -2.544421 0.066146 1.619637 9 6 0 -2.500692 0.656550 0.203862 10 6 0 -1.427826 -0.189128 -0.558150 11 1 0 -1.481775 0.126666 -1.616304 12 7 0 -1.678615 -1.640269 -0.452741 13 6 0 -2.887275 -2.097100 0.224616 14 6 0 -3.126334 -1.378153 1.565403 15 1 0 -2.696998 -1.951375 2.392478 16 1 0 -4.207497 -1.330208 1.733031 17 1 0 -2.758946 -3.171598 0.412016 18 1 0 -3.782519 -1.995394 -0.412121 19 6 0 -1.444590 -2.348037 -1.697038 20 1 0 -1.435448 -3.428463 -1.512524 21 1 0 -2.214228 -2.144108 -2.469380 22 1 0 -0.468080 -2.075474 -2.113294 23 6 0 -2.185990 2.163118 0.234564 24 6 0 -3.221785 2.894466 1.111302 25 6 0 -3.130237 2.417710 2.552676 26 6 0 -3.212999 0.887391 2.762541 27 1 0 -4.262380 0.616289 2.920631 28 8 0 -2.492536 0.522764 3.961827 29 8 0 -3.014403 3.176692 3.490967 30 1 0 -4.225200 2.678822 0.720305 31 1 0 -3.069570 3.976782 1.105678 32 1 0 -1.179453 2.353095 0.621504 33 1 0 -2.215730 2.561015 -0.788839 34 8 0 -3.794946 0.482463 -0.389760 35 1 0 -3.715602 0.672973 -1.338426 36 8 0 -0.201363 0.428868 5.672249 37 6 0 0.966475 0.416551 6.474629 38 1 0 1.512247 -0.532068 6.380817 39 1 0 1.640332 1.246190 6.220963 40 1 0 0.623278 0.534769 7.504151 41 1 0 2.096906 0.108014 4.205969 42 1 0 2.205435 -0.049630 1.769632 43 1 0 0.374562 1.045570 -0.388267 44 1 0 0.671733 -0.682715 -0.494602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516357 0.000000 3 C 2.595888 1.399623 0.000000 4 C 3.865823 2.439658 1.402131 0.000000 5 C 4.375671 2.870444 2.456394 1.406700 0.000000 6 C 3.787993 2.441481 2.768918 2.381724 1.397567 7 C 2.490078 1.388323 2.364285 2.732809 2.420009 8 C 3.048383 2.615352 3.827246 4.229984 3.686356 9 C 2.591685 2.935384 4.303308 5.060444 4.812680 10 C 1.549074 2.527551 3.870295 4.949567 5.096308 11 H 2.169445 3.455872 4.722425 5.891355 6.115376 12 N 2.435590 3.075489 4.298404 5.287506 5.396765 13 C 3.625958 3.834434 5.048316 5.745936 5.518166 14 C 3.809517 3.481156 4.623010 4.998356 4.447596 15 H 4.163120 3.509674 4.392018 4.555929 3.955967 16 H 4.784943 4.485474 5.624111 5.884796 5.152316 17 H 4.284645 4.382375 5.422437 6.052964 5.870481 18 H 4.332762 4.729438 6.018601 6.738156 6.441319 19 C 3.268050 4.226776 5.317325 6.434426 6.712563 20 H 4.057148 4.791544 5.750154 6.774363 7.046517 21 H 3.964993 5.035364 6.225284 7.342010 7.528300 22 H 3.016682 4.179758 5.123446 6.372367 6.865180 23 C 3.049785 3.354166 4.512754 5.206600 4.992215 24 C 4.447760 4.390623 5.425809 5.784495 5.227117 25 C 4.704699 4.147028 4.991004 5.000900 4.156199 26 C 4.351764 3.632476 4.558613 4.537262 3.582852 27 H 5.229224 4.605146 5.567141 5.502870 4.454096 28 O 4.744798 3.607697 4.130710 3.698408 2.482237 29 O 5.596203 4.859648 5.440406 5.190234 4.239099 30 H 5.035191 5.110578 6.262980 6.652647 6.022643 31 H 5.109135 5.072071 5.961295 6.275172 5.769253 32 H 2.662662 2.788921 3.734524 4.437949 4.402032 33 H 3.426287 4.103427 5.254472 6.093482 6.012145 34 O 3.844026 4.312398 5.695232 6.407752 6.026555 35 H 3.991487 4.758024 6.145353 7.000859 6.760344 36 O 5.730651 4.230605 3.735431 2.467787 1.362903 37 C 6.596631 5.100241 4.254647 2.853523 2.380752 38 H 6.623973 5.146441 4.177844 2.830642 2.700264 39 H 6.579204 5.155008 4.181446 2.855236 2.722450 40 H 7.586441 6.081541 5.317380 3.920759 3.258492 41 H 4.733664 3.407835 2.143591 1.084364 2.157142 42 H 2.848831 2.160838 1.087463 2.148600 3.425575 43 H 1.100770 2.152176 2.958965 4.216262 4.799487 44 H 1.096001 2.169550 2.882968 4.243762 4.967192 6 7 8 9 10 6 C 0.000000 7 C 1.384298 0.000000 8 C 2.349804 1.516473 0.000000 9 C 3.598121 2.463466 1.534571 0.000000 10 C 4.129103 2.757423 2.460631 1.564249 0.000000 11 H 5.164579 3.802477 3.406493 2.152201 1.105588 12 N 4.452520 3.185410 2.820678 2.526325 1.476420 13 C 4.409299 3.408810 2.596780 2.780731 2.526474 14 C 3.212514 2.545665 1.558065 2.526903 2.967859 15 H 2.915187 2.576798 2.165862 3.410256 3.663675 16 H 3.854203 3.413329 2.174508 3.032944 3.778643 17 H 4.906316 4.041238 3.462276 3.842491 3.407085 18 H 5.235440 4.244384 3.148155 3.009206 2.971279 19 C 5.861007 4.578255 4.247145 3.708950 2.440950 20 H 6.267741 5.097301 4.822090 4.557198 3.377008 21 H 6.555070 5.258748 4.659861 3.882263 2.844850 22 H 6.165443 4.841864 4.778337 4.118820 2.626382 23 C 3.930011 3.030470 2.538541 1.539392 2.595432 24 C 4.101500 3.659800 2.952392 2.520256 3.938769 25 C 3.044840 3.097211 2.596843 3.002489 4.401255 26 C 2.238522 2.309030 1.558097 2.665991 3.920806 27 H 3.138223 3.263670 2.224101 3.238209 4.559091 28 O 1.378100 2.292977 2.386848 3.760354 4.697934 29 O 3.420065 3.855126 3.660362 4.173736 5.499210 30 H 4.779665 4.290769 3.234175 2.707439 4.205340 31 H 4.806253 4.477709 3.979071 3.487239 4.776867 32 H 3.581711 2.748149 2.844212 2.190517 2.813569 33 H 4.997529 4.008647 3.483269 2.166482 2.870069 34 O 4.710166 3.715553 2.403083 1.434499 2.466302 35 H 5.499978 4.396999 3.238833 1.963397 2.566314 36 O 2.362662 3.640330 4.695227 5.936498 6.379969 37 C 3.654212 4.800428 6.001677 7.169475 7.453825 38 H 4.013781 5.010004 6.283570 7.461318 7.543932 39 H 4.028793 5.044543 6.330629 7.328115 7.578265 40 H 4.374173 5.633707 6.699360 7.941552 8.350554 41 H 3.372402 3.816863 5.313453 6.120103 5.933705 42 H 3.855303 3.363300 4.753635 5.009787 4.317247 43 H 4.302137 3.120503 3.675787 2.961257 2.191333 44 H 4.550333 3.306999 3.921026 3.513654 2.157733 11 12 13 14 15 11 H 0.000000 12 N 2.124779 0.000000 13 C 3.210849 1.458892 0.000000 14 C 3.884883 2.497499 1.540047 0.000000 15 H 4.676040 3.037953 2.181070 1.094060 0.000000 16 H 4.557421 3.356931 2.146259 1.095130 1.761342 17 H 4.077228 2.063949 1.098241 2.163728 2.327018 18 H 3.353598 2.134052 1.103286 2.173055 3.007669 19 C 2.476299 1.450510 2.416001 3.796374 4.295347 20 H 3.556946 2.092823 2.626401 4.066509 4.361460 21 H 2.533898 2.146524 2.777195 4.206910 4.889567 22 H 2.474671 2.100532 3.364341 4.591882 5.028464 23 C 2.840557 3.898149 4.317564 3.898202 4.674053 24 C 4.257720 5.038990 5.080732 4.297743 5.039741 25 C 5.034551 5.254230 5.085509 3.922155 4.393434 26 C 4.769708 4.368230 3.931201 2.563853 2.908917 27 H 5.343713 4.811189 4.064713 2.665529 3.053239 28 O 5.682787 4.982929 4.581075 3.123785 2.937009 29 O 6.142948 6.367124 6.204683 4.946407 5.253998 30 H 4.415837 5.149338 4.984494 4.287277 5.154638 31 H 4.975306 5.992887 6.140159 5.374933 6.077641 32 H 3.171146 4.165347 4.783138 4.313178 4.895687 33 H 2.673844 4.248793 4.814156 4.678536 5.542027 34 O 2.642302 2.998136 2.802761 2.780575 3.856152 35 H 2.316387 3.207000 3.286720 3.603690 4.673800 36 O 7.406334 6.631674 6.578096 5.356022 4.759270 37 C 8.458200 7.695158 7.760960 6.638716 5.974283 38 H 8.564581 7.622809 7.726832 6.739474 5.969843 39 H 8.510208 7.992833 8.223928 7.161182 6.610155 40 H 9.369124 8.563973 8.499550 7.279258 6.582882 41 H 6.834191 6.246169 6.749500 6.038503 5.523707 42 H 5.009108 4.749202 5.702185 5.498587 5.295132 43 H 2.407996 3.381334 4.570731 4.684820 5.113580 44 H 2.559474 2.538266 3.896703 4.376365 4.614442 16 17 18 19 20 16 H 0.000000 17 H 2.689628 0.000000 18 H 2.285773 1.763621 0.000000 19 C 4.520509 2.617993 2.690963 0.000000 20 H 4.756107 2.349782 2.961978 1.096107 0.000000 21 H 4.721844 3.107232 2.591132 1.109253 1.780910 22 H 5.415983 3.581444 3.726380 1.095961 1.768419 23 C 4.305255 5.368329 4.501148 4.962991 5.906048 24 C 4.382471 6.123753 5.152278 6.207175 7.074948 25 C 3.984871 5.996719 5.356396 6.604076 7.319556 26 C 2.639443 4.712380 4.325885 5.786459 6.329491 27 H 2.280846 4.785557 4.261267 6.168471 6.633583 28 O 3.367807 5.130345 5.209280 6.431364 6.833604 29 O 4.982566 7.060169 6.524919 7.739660 8.435407 30 H 4.135003 6.039235 4.829767 6.232547 7.075816 31 H 5.463753 7.188671 6.203137 7.106273 8.022655 32 H 4.896046 5.749862 5.172397 5.248483 6.168146 33 H 5.046641 5.882175 4.832971 5.051561 6.083289 34 O 2.821740 3.881791 2.477989 3.904469 4.703528 35 H 3.699804 4.331277 2.825368 3.796393 4.695870 36 O 5.887350 6.868380 7.464669 7.972654 8.247602 37 C 7.232144 7.969244 8.706190 8.957249 9.184115 38 H 7.413124 7.799795 8.736125 8.791608 8.909705 39 H 7.808743 8.521406 9.160403 9.226589 9.545660 40 H 7.753731 8.687633 9.406388 9.861467 10.062106 41 H 6.923106 6.980632 7.766513 7.308890 7.595087 42 H 6.539642 6.019542 6.663456 5.533820 5.953578 43 H 5.580277 5.314492 5.150666 4.066788 4.955508 44 H 5.402636 4.334288 4.644383 2.949232 3.607702 21 22 23 24 25 21 H 0.000000 22 H 1.783407 0.000000 23 C 5.085696 5.140944 0.000000 24 C 6.262880 6.533085 1.541561 0.000000 25 C 6.846188 7.003360 2.515962 1.520934 0.000000 26 C 6.128664 6.331422 3.012125 2.599042 1.546858 27 H 6.392725 6.854393 3.730822 3.089758 2.159226 28 O 6.967788 6.910597 4.083775 3.779188 2.446055 29 O 8.029752 8.091770 3.509667 2.405299 1.212378 30 H 6.121988 6.689436 2.158767 1.098282 2.150514 31 H 7.139884 7.332075 2.197483 1.092982 2.127955 32 H 5.554201 5.253322 1.094957 2.168895 2.745753 33 H 4.996239 5.128887 1.098435 2.175746 3.467360 34 O 3.704370 4.536700 2.408967 2.898182 3.583985 35 H 3.386610 4.324440 2.652271 3.343658 4.304351 36 O 8.772568 8.182759 6.042747 6.000363 4.718636 37 C 9.832046 9.056520 7.206035 7.242021 6.014100 38 H 9.737108 8.857410 7.662729 7.868925 6.701381 39 H 10.093256 9.216219 7.163691 7.243316 6.130833 40 H 10.709768 10.024952 7.961809 7.824398 6.492414 41 H 8.259431 7.160995 6.191826 6.754979 5.949041 42 H 6.472208 5.131163 5.151437 6.209333 5.930457 43 H 4.605096 3.664243 2.862387 4.312868 4.776561 44 H 3.790011 2.420560 4.098417 5.525814 5.775250 26 27 28 29 30 26 C 0.000000 27 H 1.095304 0.000000 28 O 1.445789 2.055525 0.000000 29 O 2.410590 2.904891 2.745430 0.000000 30 H 2.899052 3.016100 4.261241 3.064388 0.000000 31 H 3.508576 4.001221 4.518937 2.516504 1.780083 32 H 3.296610 4.219825 4.028902 3.504165 3.064708 33 H 4.050662 4.661642 5.176863 4.397007 2.515823 34 O 3.231042 3.345907 4.542489 4.788336 2.498270 35 H 4.137211 4.294386 5.441611 5.484827 2.919159 36 O 4.212671 4.909011 2.860741 4.496857 6.765745 37 C 5.609750 6.325482 4.276706 5.689289 8.073637 38 H 6.118393 6.829197 4.796090 6.526614 8.675800 39 H 5.970280 6.791979 4.765254 5.731167 8.167873 40 H 6.109356 6.699623 4.717680 6.026452 8.609603 41 H 5.557517 6.507761 4.614607 6.004455 7.663415 42 H 5.587782 6.603097 5.215773 6.373292 7.063895 43 H 4.777364 5.712646 5.236114 5.574515 5.005423 44 H 5.307104 6.139764 5.596922 6.660884 6.062662 31 32 33 34 35 31 H 0.000000 32 H 2.538372 0.000000 33 H 2.514485 1.762432 0.000000 34 O 3.869467 3.370864 2.640752 0.000000 35 H 4.160067 3.618866 2.473129 0.970854 0.000000 36 O 6.455066 5.492662 7.095730 7.047316 7.845956 37 C 7.602009 6.527961 8.214811 8.354359 9.112158 38 H 8.315640 6.981339 8.652684 8.662349 9.400492 39 H 7.470305 6.366346 8.107731 8.592275 9.282186 40 H 8.150156 7.343499 8.996628 9.046395 9.850693 41 H 7.160422 5.350075 7.040180 7.481635 8.052623 42 H 6.669222 4.306826 5.736544 6.399272 6.726133 43 H 4.762974 2.268087 3.027646 4.207362 4.215575 44 H 6.186207 3.726757 4.352677 4.617342 4.668901 36 37 38 39 40 36 O 0.000000 37 C 1.416973 0.000000 38 H 2.088522 1.098428 0.000000 39 H 2.088287 1.098513 1.790017 0.000000 40 H 2.011744 1.091639 1.786137 1.785243 0.000000 41 H 2.744989 2.553407 2.341259 2.358836 3.637541 42 H 4.609996 4.887673 4.687887 4.670422 5.977412 43 H 6.118976 6.917034 7.042994 6.732336 7.912840 44 H 6.326766 7.061546 6.928243 7.053912 8.091024 41 42 43 44 41 H 0.000000 42 H 2.443843 0.000000 43 H 4.995246 3.034483 0.000000 44 H 4.975112 2.807098 1.756868 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.189367 -1.523052 -1.579664 2 6 0 0.184695 -1.412939 -0.947867 3 6 0 1.319501 -2.139524 -1.326331 4 6 0 2.578826 -1.851474 -0.781263 5 6 0 2.774119 -0.793128 0.124591 6 6 0 1.635164 -0.066047 0.481418 7 6 0 0.385550 -0.423223 0.004792 8 6 0 -0.640738 0.497948 0.635558 9 6 0 -1.773609 0.698688 -0.379929 10 6 0 -2.245315 -0.744575 -0.755906 11 1 0 -3.151549 -0.620165 -1.376864 12 7 0 -2.558865 -1.560310 0.434086 13 6 0 -2.497082 -0.935082 1.750763 14 6 0 -1.220163 -0.098292 1.953257 15 1 0 -0.438548 -0.696534 2.430910 16 1 0 -1.461151 0.722701 2.636782 17 1 0 -2.513635 -1.748034 2.488982 18 1 0 -3.382910 -0.309687 1.954306 19 6 0 -3.748170 -2.373650 0.266727 20 1 0 -3.813003 -3.106560 1.079186 21 1 0 -4.687365 -1.783438 0.268951 22 1 0 -3.700858 -2.929298 -0.676749 23 6 0 -1.301405 1.524657 -1.590105 24 6 0 -0.737216 2.876723 -1.110504 25 6 0 0.493822 2.662123 -0.243482 26 6 0 0.319897 1.685428 0.943357 27 1 0 0.012826 2.261328 1.822980 28 8 0 1.591088 1.072235 1.257002 29 8 0 1.548447 3.224459 -0.446964 30 1 0 -1.510549 3.389519 -0.522948 31 1 0 -0.450471 3.519001 -1.947084 32 1 0 -0.536147 0.991330 -2.163580 33 1 0 -2.149431 1.693230 -2.267597 34 8 0 -2.829052 1.421096 0.269651 35 1 0 -3.614074 1.377819 -0.299932 36 8 0 3.967252 -0.402716 0.655173 37 6 0 5.123476 -1.138581 0.295367 38 1 0 5.036005 -2.195543 0.581244 39 1 0 5.325798 -1.072681 -0.782340 40 1 0 5.950258 -0.683844 0.844297 41 1 0 3.430488 -2.439286 -1.105291 42 1 0 1.238409 -2.931723 -2.066885 43 1 0 -1.152545 -1.144685 -2.612706 44 1 0 -1.513282 -2.567873 -1.647829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4270625 0.2477970 0.1966676 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2150.0176786146 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.94D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001928 0.000357 0.000153 Ang= 0.23 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) = -1054.15185816 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0092 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 0.000410621 0.000407242 0.000496392 2 6 0.000647091 -0.000273150 -0.000280531 3 6 0.000073477 -0.000002486 -0.000463471 4 6 0.000205165 -0.000102207 0.000402870 5 6 0.000707854 0.000355359 0.000792541 6 6 -0.001576025 0.000385479 0.000103801 7 6 0.000138074 -0.000203313 -0.000206144 8 6 -0.001018898 0.000121305 0.001522097 9 6 0.002821286 -0.000592951 0.000117282 10 6 -0.001901179 -0.000090165 -0.000607064 11 1 -0.000106235 0.000141700 -0.000322958 12 7 0.001065282 -0.000161089 0.000247275 13 6 -0.001644049 -0.000355505 -0.000553295 14 6 0.000273041 -0.000531405 0.000206439 15 1 0.000109771 -0.000005878 0.000060810 16 1 0.000061548 -0.000100816 0.000018974 17 1 -0.000047832 0.000236449 -0.000178808 18 1 0.000137019 0.000999401 0.000004246 19 6 0.000427742 0.000026448 0.000731055 20 1 -0.000033496 -0.000005190 0.000044056 21 1 0.000090680 0.000012985 -0.000180787 22 1 -0.000106827 0.000161977 -0.000025998 23 6 -0.000308641 0.001010056 -0.000849278 24 6 0.000946308 0.000133838 0.000365359 25 6 -0.002103321 0.001392373 0.000275466 26 6 -0.000927675 -0.000356514 -0.003484290 27 1 0.000124924 0.000332522 0.000161921 28 8 0.001984408 -0.000625771 0.001760321 29 8 0.000672683 -0.000787217 -0.000388721 30 1 0.000303587 -0.000158369 0.000430969 31 1 -0.000247019 0.000358596 -0.000110874 32 1 -0.000757176 -0.000242032 -0.000196675 33 1 0.000023941 0.000121718 -0.000160151 34 8 -0.001043760 -0.001464672 0.000631632 35 1 0.000575918 0.000600854 -0.000131192 36 8 -0.000241992 -0.000698378 -0.000428889 37 6 0.000228425 0.000404343 0.000241757 38 1 0.000010384 -0.000036453 0.000013799 39 1 0.000057914 -0.000084607 -0.000111040 40 1 -0.000094787 0.000028207 -0.000128091 41 1 0.000035934 0.000012029 0.000103508 42 1 0.000059272 -0.000011204 0.000073263 43 1 -0.000162400 -0.000322102 0.000042408 44 1 0.000128958 -0.000031408 -0.000039983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484290 RMS 0.000707898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355055 RMS 0.000293159 Search for a local minimum. Step number 20 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 18 19 20 DE= -2.98D-04 DEPred=-1.19D-04 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.4270D+00 6.7383D-01 Trust test= 2.51D+00 RLast= 2.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 -1 0 -1 0 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00207 0.00281 0.00541 0.00603 0.00705 Eigenvalues --- 0.00933 0.01195 0.01478 0.01508 0.01784 Eigenvalues --- 0.01871 0.02006 0.02105 0.02304 0.02436 Eigenvalues --- 0.02627 0.02719 0.02774 0.02798 0.02825 Eigenvalues --- 0.02998 0.03271 0.03577 0.04131 0.04339 Eigenvalues --- 0.04397 0.04532 0.04827 0.04872 0.04951 Eigenvalues --- 0.05212 0.05264 0.05663 0.05739 0.05917 Eigenvalues --- 0.06289 0.06439 0.06886 0.07096 0.07509 Eigenvalues --- 0.07682 0.07749 0.07896 0.08367 0.08475 Eigenvalues --- 0.08572 0.09036 0.09221 0.09521 0.09795 Eigenvalues --- 0.10061 0.10412 0.10543 0.10662 0.11378 Eigenvalues --- 0.11714 0.13186 0.14236 0.15893 0.15984 Eigenvalues --- 0.15999 0.16001 0.16011 0.16026 0.16042 Eigenvalues --- 0.16199 0.16435 0.16572 0.17853 0.18416 Eigenvalues --- 0.19399 0.20987 0.21587 0.22588 0.23740 Eigenvalues --- 0.24146 0.24651 0.24825 0.25005 0.25129 Eigenvalues --- 0.25711 0.26836 0.27145 0.27350 0.27813 Eigenvalues --- 0.28145 0.28718 0.28989 0.29564 0.30596 Eigenvalues --- 0.31738 0.31899 0.31939 0.31960 0.31973 Eigenvalues --- 0.31984 0.31990 0.32017 0.32025 0.32034 Eigenvalues --- 0.32074 0.32095 0.32113 0.32127 0.32205 Eigenvalues --- 0.32454 0.32674 0.33249 0.33423 0.33648 Eigenvalues --- 0.34933 0.36383 0.36756 0.37394 0.43089 Eigenvalues --- 0.44335 0.45743 0.46887 0.49323 0.50357 Eigenvalues --- 0.54815 0.55013 0.55886 0.59776 0.65421 Eigenvalues --- 0.99606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.46576697D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.62150 -0.42931 -2.34640 0.95635 0.19786 Iteration 1 RMS(Cart)= 0.02890297 RMS(Int)= 0.00073187 Iteration 2 RMS(Cart)= 0.00095941 RMS(Int)= 0.00028629 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00028629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86550 -0.00005 0.00115 -0.00115 0.00006 2.86556 R2 2.92732 0.00072 0.00463 -0.00036 0.00422 2.93154 R3 2.08015 -0.00035 -0.00106 0.00006 -0.00100 2.07916 R4 2.07114 0.00012 0.00007 0.00015 0.00022 2.07137 R5 2.64490 0.00024 0.00003 0.00038 0.00041 2.64531 R6 2.62355 0.00055 0.00027 0.00117 0.00156 2.62511 R7 2.64964 0.00050 0.00042 0.00072 0.00113 2.65078 R8 2.05501 0.00002 -0.00010 0.00012 0.00002 2.05503 R9 2.65828 0.00015 -0.00027 0.00052 0.00023 2.65851 R10 2.04915 0.00008 0.00012 0.00014 0.00026 2.04941 R11 2.64102 0.00091 0.00161 0.00083 0.00244 2.64345 R12 2.57551 -0.00046 -0.00031 -0.00090 -0.00121 2.57430 R13 2.61594 0.00031 0.00033 -0.00001 0.00026 2.61621 R14 2.60423 -0.00072 -0.00175 -0.00095 -0.00282 2.60141 R15 2.86572 0.00060 0.00087 0.00092 0.00193 2.86765 R16 2.89992 0.00017 0.00339 -0.00128 0.00206 2.90198 R17 2.94432 0.00014 0.00347 0.00308 0.00678 2.95109 R18 2.94438 -0.00075 -0.00905 0.00047 -0.00845 2.93593 R19 2.95600 -0.00063 -0.00296 -0.00060 -0.00352 2.95248 R20 2.90903 0.00096 0.00241 0.00098 0.00320 2.91223 R21 2.71081 0.00032 0.00691 -0.00163 0.00528 2.71609 R22 2.08926 0.00036 0.00090 0.00017 0.00107 2.09033 R23 2.79003 -0.00040 0.00025 0.00294 0.00300 2.79303 R24 2.75691 0.00048 0.00361 -0.00046 0.00285 2.75976 R25 2.74107 -0.00052 -0.00017 0.00009 -0.00008 2.74098 R26 2.91027 -0.00006 -0.00243 -0.00101 -0.00350 2.90676 R27 2.07537 -0.00027 -0.00200 0.00016 -0.00184 2.07353 R28 2.08491 -0.00002 -0.00321 0.00022 -0.00299 2.08192 R29 2.06747 0.00009 0.00040 -0.00018 0.00022 2.06769 R30 2.06950 -0.00006 0.00075 -0.00019 0.00055 2.07005 R31 2.07134 0.00001 -0.00023 -0.00005 -0.00028 2.07106 R32 2.09618 0.00007 0.00035 -0.00035 0.00000 2.09618 R33 2.07107 -0.00005 0.00007 -0.00013 -0.00006 2.07101 R34 2.91313 0.00025 -0.00357 0.00228 -0.00132 2.91181 R35 2.06917 -0.00081 -0.00198 -0.00020 -0.00218 2.06698 R36 2.07574 0.00019 0.00077 -0.00001 0.00077 2.07651 R37 2.87415 -0.00026 -0.00002 -0.00094 -0.00080 2.87335 R38 2.07545 -0.00040 0.00049 -0.00096 -0.00047 2.07498 R39 2.06544 0.00032 0.00098 0.00021 0.00118 2.06662 R40 2.92314 0.00061 0.00333 0.00029 0.00382 2.92696 R41 2.29106 -0.00073 -0.00090 -0.00031 -0.00120 2.28986 R42 2.06982 -0.00018 -0.00047 -0.00033 -0.00080 2.06902 R43 2.73214 0.00236 0.01174 0.00133 0.01306 2.74520 R44 1.83465 0.00029 -0.00025 0.00084 0.00058 1.83523 R45 2.67769 0.00018 0.00064 0.00005 0.00069 2.67838 R46 2.07573 0.00004 -0.00016 0.00026 0.00009 2.07582 R47 2.07589 0.00000 -0.00026 0.00007 -0.00019 2.07570 R48 2.06290 -0.00009 -0.00010 -0.00025 -0.00035 2.06255 A1 1.93868 0.00025 0.00170 -0.00132 0.00020 1.93887 A2 1.91319 0.00002 0.00129 -0.00067 0.00087 1.91406 A3 1.94223 -0.00014 -0.00057 0.00038 -0.00030 1.94193 A4 1.92743 -0.00013 -0.00331 0.00203 -0.00133 1.92610 A5 1.88671 -0.00003 0.00161 -0.00030 0.00146 1.88817 A6 1.85375 0.00001 -0.00090 -0.00002 -0.00096 1.85279 A7 2.19487 0.00014 0.00011 0.00022 0.00026 2.19513 A8 2.05870 -0.00030 -0.00006 -0.00047 -0.00039 2.05830 A9 2.02453 0.00016 -0.00029 0.00018 -0.00013 2.02440 A10 2.11349 0.00001 -0.00016 -0.00001 -0.00013 2.11336 A11 2.09654 0.00009 0.00012 0.00057 0.00069 2.09723 A12 2.07301 -0.00010 0.00001 -0.00054 -0.00054 2.07247 A13 2.12891 -0.00007 0.00034 -0.00041 -0.00007 2.12884 A14 2.06904 0.00011 0.00044 0.00034 0.00078 2.06982 A15 2.08430 -0.00004 -0.00080 0.00009 -0.00071 2.08359 A16 2.02939 0.00015 0.00037 0.00047 0.00085 2.03024 A17 2.19907 -0.00001 0.00027 -0.00010 0.00017 2.19924 A18 2.05445 -0.00014 -0.00058 -0.00039 -0.00097 2.05348 A19 2.11008 -0.00015 -0.00135 -0.00030 -0.00160 2.10849 A20 2.21364 0.00005 0.00025 -0.00020 0.00004 2.21368 A21 1.95845 0.00010 0.00108 0.00053 0.00158 1.96004 A22 2.15412 -0.00008 0.00119 -0.00023 0.00093 2.15505 A23 2.24023 0.00004 -0.00026 0.00098 0.00066 2.24089 A24 1.88701 0.00004 -0.00089 -0.00085 -0.00165 1.88536 A25 1.87950 -0.00006 -0.00314 -0.00234 -0.00545 1.87404 A26 1.95088 0.00018 -0.00286 0.00083 -0.00204 1.94884 A27 1.69902 0.00017 0.00342 0.00089 0.00429 1.70331 A28 1.91258 -0.00016 0.00061 0.00055 0.00076 1.91334 A29 2.07851 -0.00020 -0.00379 -0.00071 -0.00432 2.07419 A30 1.93250 0.00012 0.00534 0.00075 0.00632 1.93882 A31 1.83483 0.00020 0.00183 0.00037 0.00208 1.83691 A32 1.94331 0.00015 0.00347 0.00193 0.00565 1.94896 A33 1.88534 -0.00034 -0.00108 -0.00294 -0.00411 1.88123 A34 1.98079 0.00011 0.00396 -0.00066 0.00322 1.98401 A35 1.93009 -0.00012 0.00074 -0.00037 0.00034 1.93043 A36 1.88754 -0.00002 -0.00872 0.00147 -0.00723 1.88031 A37 1.96701 -0.00005 -0.00341 -0.00173 -0.00487 1.96214 A38 1.89297 0.00010 0.00089 0.00176 0.00263 1.89559 A39 1.87100 -0.00010 -0.00406 0.00075 -0.00313 1.86787 A40 1.85287 0.00003 0.00342 -0.00087 0.00261 1.85549 A41 1.96069 0.00013 0.00041 -0.00120 -0.00155 1.95913 A42 1.91855 -0.00011 0.00295 0.00147 0.00477 1.92332 A43 2.07333 -0.00035 -0.02023 0.00170 -0.01972 2.05361 A44 1.97245 -0.00025 -0.00510 0.00080 -0.00352 1.96893 A45 1.95969 0.00045 0.00276 0.00229 0.00572 1.96541 A46 1.96779 0.00008 -0.01335 -0.00507 -0.02055 1.94724 A47 1.86375 -0.00010 0.00202 -0.00038 0.00226 1.86601 A48 1.95566 -0.00010 0.00066 0.00362 0.00485 1.96051 A49 1.90321 -0.00012 0.00113 -0.00008 0.00169 1.90490 A50 1.91077 -0.00003 0.00106 0.00198 0.00349 1.91426 A51 1.85822 0.00028 0.00996 0.00005 0.00971 1.86794 A52 1.98786 -0.00023 -0.00769 0.00066 -0.00868 1.97918 A53 1.88894 0.00020 0.00160 -0.00075 0.00126 1.89020 A54 1.89949 -0.00005 0.00673 -0.00064 0.00667 1.90616 A55 1.93120 0.00021 0.00040 -0.00180 -0.00094 1.93026 A56 1.88278 -0.00009 0.00033 0.00077 0.00161 1.88439 A57 1.86988 -0.00003 -0.00092 0.00188 0.00070 1.87058 A58 1.91549 -0.00004 0.00047 -0.00044 0.00004 1.91553 A59 1.97756 0.00022 0.00144 0.00081 0.00226 1.97982 A60 1.92646 -0.00015 0.00002 -0.00179 -0.00176 1.92470 A61 1.87990 -0.00002 0.00057 0.00103 0.00160 1.88150 A62 1.87721 0.00013 0.00010 0.00089 0.00100 1.87821 A63 1.88393 -0.00014 -0.00272 -0.00042 -0.00314 1.88079 A64 1.91589 0.00008 0.00294 0.00191 0.00526 1.92115 A65 1.94419 -0.00018 -0.00167 -0.00177 -0.00349 1.94070 A66 1.90752 0.00011 0.00070 -0.00081 -0.00029 1.90724 A67 1.91172 -0.00011 -0.00234 0.00085 -0.00156 1.91016 A68 1.91754 0.00005 0.00198 -0.00040 0.00140 1.91894 A69 1.86636 0.00003 -0.00171 0.00016 -0.00148 1.86488 A70 1.92818 0.00010 0.00728 -0.00011 0.00796 1.93614 A71 1.89468 0.00005 0.00555 -0.00320 0.00213 1.89681 A72 1.95335 0.00009 0.00155 0.00094 0.00205 1.95540 A73 1.90798 -0.00043 -0.01256 0.00015 -0.01246 1.89552 A74 1.88273 0.00019 0.00499 -0.00074 0.00414 1.88687 A75 1.89635 -0.00002 -0.00795 0.00305 -0.00456 1.89179 A76 2.02135 -0.00012 -0.00025 0.00205 0.00301 2.02437 A77 2.14475 0.00049 0.00236 -0.00095 0.00111 2.14586 A78 2.11700 -0.00036 -0.00281 -0.00095 -0.00406 2.11294 A79 1.98119 0.00050 0.00757 -0.00013 0.00808 1.98927 A80 1.96765 0.00020 0.00577 0.00061 0.00620 1.97386 A81 1.83558 -0.00032 -0.00089 -0.00123 -0.00213 1.83346 A82 1.89200 -0.00040 -0.00612 0.00302 -0.00342 1.88858 A83 1.91281 -0.00012 -0.00299 -0.00291 -0.00613 1.90668 A84 1.87054 0.00013 -0.00404 0.00035 -0.00368 1.86686 A85 1.83004 -0.00007 -0.00150 0.00100 -0.00036 1.82968 A86 1.88264 -0.00121 -0.00221 -0.00738 -0.00959 1.87305 A87 2.05638 0.00000 0.00083 -0.00082 0.00001 2.05638 A88 1.94835 0.00001 0.00013 -0.00015 -0.00002 1.94834 A89 1.94792 0.00001 -0.00052 0.00016 -0.00035 1.94757 A90 1.84833 -0.00017 -0.00055 -0.00065 -0.00120 1.84714 A91 1.90469 -0.00004 0.00054 -0.00070 -0.00016 1.90453 A92 1.90739 0.00007 -0.00049 0.00071 0.00022 1.90761 A93 1.90587 0.00013 0.00087 0.00069 0.00156 1.90743 D1 2.97895 0.00002 0.00408 -0.00244 0.00165 2.98059 D2 -0.27555 -0.00005 0.00179 -0.00323 -0.00124 -0.27679 D3 -1.16942 0.00003 0.00192 -0.00122 0.00069 -1.16873 D4 1.85927 -0.00004 -0.00037 -0.00201 -0.00220 1.85707 D5 0.87592 -0.00002 0.00127 -0.00143 -0.00013 0.87578 D6 -2.37858 -0.00009 -0.00102 -0.00222 -0.00302 -2.38160 D7 0.83273 0.00007 -0.00319 0.00480 0.00164 0.83437 D8 2.87897 0.00015 -0.00026 0.00383 0.00366 2.88264 D9 -1.33342 0.00001 0.00148 0.00692 0.00898 -1.32444 D10 -1.29381 -0.00003 -0.00374 0.00515 0.00131 -1.29250 D11 0.75243 0.00004 -0.00082 0.00418 0.00334 0.75577 D12 2.82323 -0.00009 0.00092 0.00727 0.00865 2.83188 D13 2.96828 0.00004 -0.00174 0.00424 0.00236 2.97064 D14 -1.26866 0.00011 0.00119 0.00327 0.00438 -1.26428 D15 0.80213 -0.00002 0.00293 0.00636 0.00970 0.81183 D16 3.01082 -0.00008 -0.00274 0.00004 -0.00249 3.00833 D17 -0.11253 -0.00007 -0.00221 -0.00140 -0.00344 -0.11597 D18 -0.01982 0.00001 -0.00050 0.00085 0.00036 -0.01946 D19 3.14001 0.00002 0.00003 -0.00058 -0.00059 3.13943 D20 -2.93777 0.00006 0.00153 0.00234 0.00364 -2.93413 D21 0.13106 0.00006 0.00226 0.00031 0.00241 0.13348 D22 0.10192 0.00000 -0.00050 0.00164 0.00106 0.10298 D23 -3.11243 0.00000 0.00023 -0.00040 -0.00017 -3.11259 D24 -0.04497 -0.00001 0.00018 -0.00128 -0.00105 -0.04602 D25 -3.13965 -0.00001 0.00076 -0.00180 -0.00106 -3.14071 D26 3.07863 -0.00001 -0.00035 0.00015 -0.00010 3.07852 D27 -0.01606 -0.00001 0.00022 -0.00037 -0.00011 -0.01617 D28 0.03020 -0.00001 0.00120 -0.00071 0.00044 0.03065 D29 -3.08548 -0.00003 -0.00152 -0.00001 -0.00158 -3.08707 D30 3.12449 0.00000 0.00065 -0.00017 0.00049 3.12498 D31 0.00880 -0.00003 -0.00207 0.00053 -0.00153 0.00727 D32 0.04888 0.00002 -0.00231 0.00312 0.00080 0.04968 D33 -3.04046 -0.00003 -0.00214 0.00220 -0.00002 -3.04048 D34 -3.11639 0.00004 0.00018 0.00248 0.00266 -3.11372 D35 0.07746 -0.00001 0.00035 0.00156 0.00185 0.07931 D36 -0.02666 0.00028 0.02270 0.00830 0.03101 0.00435 D37 3.14117 0.00026 0.01994 0.00900 0.02893 -3.11308 D38 -0.12012 -0.00001 0.00204 -0.00373 -0.00161 -0.12173 D39 3.08148 0.00000 0.00143 -0.00211 -0.00066 3.08082 D40 2.97630 0.00004 0.00188 -0.00295 -0.00094 2.97536 D41 -0.10528 0.00005 0.00127 -0.00133 0.00001 -0.10527 D42 2.79684 0.00010 0.00138 0.00220 0.00350 2.80034 D43 -0.29633 0.00005 0.00161 0.00137 0.00283 -0.29350 D44 -0.49854 0.00014 -0.00469 0.00137 -0.00330 -0.50183 D45 1.60308 0.00001 -0.00773 0.00103 -0.00711 1.59597 D46 -2.65847 0.00029 -0.00094 0.00261 0.00151 -2.65696 D47 2.57918 0.00012 -0.00399 -0.00040 -0.00430 2.57488 D48 -1.60239 0.00000 -0.00703 -0.00074 -0.00811 -1.61051 D49 0.41924 0.00028 -0.00024 0.00083 0.00050 0.41975 D50 0.94911 -0.00001 0.00637 0.00079 0.00718 0.95630 D51 -1.20280 -0.00036 -0.00164 0.00024 -0.00144 -1.20424 D52 3.01032 -0.00022 0.00765 -0.00086 0.00667 3.01699 D53 -1.17647 -0.00010 0.01144 0.00089 0.01256 -1.16391 D54 2.95481 -0.00045 0.00343 0.00034 0.00394 2.95874 D55 0.88474 -0.00030 0.01272 -0.00076 0.01204 0.89678 D56 2.85728 0.00006 0.00646 -0.00011 0.00650 2.86378 D57 0.70537 -0.00029 -0.00155 -0.00066 -0.00212 0.70325 D58 -1.36470 -0.00015 0.00774 -0.00176 0.00599 -1.35871 D59 -1.60154 -0.00017 -0.04187 0.00126 -0.04048 -1.64203 D60 0.55401 0.00010 -0.04546 -0.00118 -0.04668 0.50734 D61 2.58050 0.00014 -0.04210 0.00030 -0.04157 2.53893 D62 0.48063 -0.00023 -0.04722 -0.00077 -0.04807 0.43256 D63 2.63619 0.00003 -0.05081 -0.00321 -0.05427 2.58193 D64 -1.62051 0.00007 -0.04745 -0.00172 -0.04916 -1.66967 D65 2.80785 -0.00053 -0.04735 -0.00064 -0.04796 2.75990 D66 -1.31977 -0.00026 -0.05094 -0.00308 -0.05415 -1.37392 D67 0.70672 -0.00022 -0.04758 -0.00160 -0.04905 0.65767 D68 1.50180 -0.00005 0.00226 -0.00400 -0.00186 1.49993 D69 -2.62144 -0.00003 0.00454 0.00047 0.00507 -2.61637 D70 -0.58907 0.00003 0.00209 0.00046 0.00253 -0.58653 D71 -0.50497 -0.00001 0.00528 -0.00148 0.00360 -0.50137 D72 1.65498 0.00000 0.00757 0.00299 0.01052 1.66551 D73 -2.59583 0.00007 0.00511 0.00298 0.00799 -2.58784 D74 -2.74526 0.00028 0.00248 -0.00238 0.00011 -2.74514 D75 -0.58530 0.00029 0.00477 0.00209 0.00704 -0.57827 D76 1.44707 0.00035 0.00232 0.00208 0.00450 1.45157 D77 -1.20591 0.00005 -0.00121 -0.00508 -0.00650 -1.21241 D78 3.00745 -0.00006 -0.00268 -0.00570 -0.00863 2.99882 D79 0.90994 -0.00002 -0.00873 -0.00626 -0.01526 0.89469 D80 0.92183 0.00044 0.00671 -0.00283 0.00388 0.92570 D81 -1.14800 0.00033 0.00524 -0.00345 0.00175 -1.14626 D82 3.03768 0.00037 -0.00082 -0.00400 -0.00488 3.03280 D83 3.04654 0.00041 -0.00131 -0.00166 -0.00299 3.04355 D84 0.97671 0.00030 -0.00278 -0.00228 -0.00512 0.97159 D85 -1.12079 0.00034 -0.00883 -0.00283 -0.01175 -1.13254 D86 -0.98519 0.00045 0.00593 0.00363 0.00951 -0.97568 D87 1.13531 0.00026 0.00391 0.00483 0.00880 1.14411 D88 -3.08938 0.00026 0.00126 0.00345 0.00469 -3.08468 D89 -3.05134 0.00002 -0.00156 0.00224 0.00059 -3.05075 D90 -0.93084 -0.00018 -0.00359 0.00345 -0.00013 -0.93097 D91 1.12766 -0.00017 -0.00623 0.00206 -0.00423 1.12343 D92 1.08357 0.00011 0.00128 0.00209 0.00327 1.08684 D93 -3.07912 -0.00008 -0.00075 0.00329 0.00256 -3.07656 D94 -1.02062 -0.00007 -0.00339 0.00191 -0.00154 -1.02216 D95 -2.92747 -0.00025 -0.06928 0.00003 -0.06909 -2.99656 D96 -0.92834 -0.00028 -0.06732 -0.00138 -0.06873 -0.99707 D97 1.25042 -0.00023 -0.06784 -0.00145 -0.06941 1.18101 D98 2.24712 0.00027 0.03529 0.00900 0.04373 2.29085 D99 -1.68496 0.00030 0.01110 0.01560 0.02679 -1.65816 D100 0.07712 0.00032 0.04223 0.01144 0.05307 0.13019 D101 2.42822 0.00035 0.01803 0.01804 0.03614 2.46436 D102 -1.98190 0.00027 0.03571 0.01232 0.04764 -1.93426 D103 0.36921 0.00030 0.01152 0.01891 0.03071 0.39991 D104 -0.81122 -0.00057 -0.07939 -0.00997 -0.08877 -0.89999 D105 -2.90106 -0.00040 -0.07424 -0.00665 -0.08040 -2.98146 D106 1.35389 -0.00063 -0.08781 -0.00842 -0.09616 1.25773 D107 3.11551 -0.00031 -0.05227 -0.01589 -0.06803 3.04748 D108 1.02567 -0.00014 -0.04712 -0.01257 -0.05965 0.96602 D109 -1.00257 -0.00037 -0.06069 -0.01435 -0.07541 -1.07798 D110 2.93199 0.00013 0.02223 -0.00555 0.01718 2.94918 D111 -1.24916 0.00023 0.02427 -0.00401 0.02077 -1.22839 D112 0.86594 0.00009 0.02177 -0.00528 0.01701 0.88295 D113 -0.94797 -0.00019 -0.01022 0.00039 -0.01035 -0.95832 D114 1.15406 -0.00009 -0.00818 0.00193 -0.00676 1.14730 D115 -3.01403 -0.00023 -0.01068 0.00066 -0.01053 -3.02455 D116 0.49952 0.00036 0.07863 0.00373 0.08210 0.58162 D117 -1.63294 0.00011 0.08181 0.00561 0.08739 -1.54555 D118 2.61001 0.00008 0.08252 0.00389 0.08612 2.69613 D119 2.56642 0.00021 0.07361 0.00007 0.07344 2.63986 D120 0.43396 -0.00004 0.07678 0.00194 0.07873 0.51269 D121 -1.60627 -0.00007 0.07749 0.00023 0.07746 -1.52881 D122 -1.69013 0.00046 0.08675 0.00119 0.08805 -1.60208 D123 2.46060 0.00021 0.08993 0.00307 0.09334 2.55394 D124 0.42036 0.00018 0.09064 0.00135 0.09207 0.51243 D125 1.10758 -0.00047 -0.01614 -0.00605 -0.02205 1.08553 D126 -0.98436 -0.00004 -0.00871 -0.00416 -0.01288 -0.99723 D127 -3.07730 -0.00010 -0.00348 -0.00644 -0.00988 -3.08718 D128 -1.03227 -0.00023 -0.01452 -0.00565 -0.02010 -1.05237 D129 -3.12421 0.00020 -0.00708 -0.00376 -0.01092 -3.13513 D130 1.06603 0.00013 -0.00186 -0.00603 -0.00793 1.05810 D131 -3.07749 -0.00024 -0.01221 -0.00610 -0.01819 -3.09569 D132 1.11375 0.00019 -0.00478 -0.00422 -0.00902 1.10473 D133 -0.97919 0.00012 0.00045 -0.00649 -0.00602 -0.98522 D134 -0.92347 0.00028 0.02214 0.00262 0.02457 -0.89889 D135 2.23189 -0.00008 0.02662 -0.00971 0.01679 2.24868 D136 1.16045 0.00014 0.02532 -0.00130 0.02420 1.18465 D137 -1.96738 -0.00022 0.02980 -0.01363 0.01641 -1.95096 D138 -3.06361 -0.00001 0.01262 0.00200 0.01427 -3.04935 D139 0.09175 -0.00037 0.01709 -0.01032 0.00648 0.09823 D140 0.60733 0.00006 -0.01549 0.00158 -0.01375 0.59358 D141 -1.59330 -0.00024 -0.02375 -0.00149 -0.02516 -1.61846 D142 2.65369 -0.00011 -0.01380 -0.00201 -0.01554 2.63816 D143 -2.54779 0.00042 -0.01971 0.01370 -0.00608 -2.55387 D144 1.53476 0.00011 -0.02797 0.01063 -0.01749 1.51727 D145 -0.50143 0.00025 -0.01802 0.01011 -0.00787 -0.50929 D146 0.56472 0.00010 -0.00211 -0.00118 -0.00317 0.56155 D147 -1.57096 -0.00024 -0.00904 0.00129 -0.00821 -1.57917 D148 2.66255 0.00022 0.00211 -0.00094 0.00110 2.66365 D149 -1.04011 -0.00012 -0.01665 -0.00546 -0.02211 -1.06222 D150 1.09671 -0.00016 -0.01623 -0.00636 -0.02258 1.07413 D151 -3.11432 -0.00011 -0.01580 -0.00583 -0.02163 -3.13595 Item Value Threshold Converged? Maximum Force 0.002355 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.205105 0.001800 NO RMS Displacement 0.029040 0.001200 NO Predicted change in Energy=-2.861581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006869 0.060060 -0.044629 2 6 0 0.064705 -0.002204 1.469376 3 6 0 1.230304 0.001231 2.244566 4 6 0 1.170125 0.100041 3.642517 5 6 0 -0.049442 0.254449 4.326600 6 6 0 -1.205370 0.266146 3.538887 7 6 0 -1.132503 0.072930 2.169936 8 6 0 -2.547631 0.054890 1.622325 9 6 0 -2.499720 0.651445 0.208084 10 6 0 -1.434170 -0.195311 -0.559157 11 1 0 -1.491673 0.118718 -1.618240 12 7 0 -1.684005 -1.647423 -0.443176 13 6 0 -2.927607 -2.072723 0.193491 14 6 0 -3.123365 -1.395446 1.560609 15 1 0 -2.653658 -1.985577 2.353286 16 1 0 -4.197706 -1.366175 1.772478 17 1 0 -2.858013 -3.158406 0.336468 18 1 0 -3.808092 -1.886858 -0.442085 19 6 0 -1.414459 -2.364536 -1.674819 20 1 0 -1.423603 -3.443821 -1.484589 21 1 0 -2.151091 -2.155375 -2.477354 22 1 0 -0.420915 -2.103508 -2.056653 23 6 0 -2.187123 2.160214 0.237260 24 6 0 -3.213880 2.896083 1.119601 25 6 0 -3.142513 2.408425 2.558022 26 6 0 -3.218125 0.874523 2.759162 27 1 0 -4.265689 0.602382 2.924423 28 8 0 -2.491214 0.513177 3.963887 29 8 0 -3.039150 3.158695 3.503922 30 1 0 -4.220657 2.693974 0.730721 31 1 0 -3.054588 3.978027 1.119167 32 1 0 -1.179032 2.347894 0.617956 33 1 0 -2.219932 2.557344 -0.786783 34 8 0 -3.799260 0.484957 -0.382921 35 1 0 -3.726985 0.740857 -1.316970 36 8 0 -0.198587 0.418018 5.670758 37 6 0 0.972872 0.442168 6.468222 38 1 0 1.534815 -0.498523 6.390922 39 1 0 1.630946 1.277940 6.194476 40 1 0 0.630671 0.574486 7.496164 41 1 0 2.098395 0.099721 4.203285 42 1 0 2.205022 -0.057159 1.765907 43 1 0 0.368088 1.040606 -0.388987 44 1 0 0.669432 -0.685761 -0.498765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516388 0.000000 3 C 2.596279 1.399840 0.000000 4 C 3.866498 2.440277 1.402731 0.000000 5 C 4.375911 2.870998 2.456977 1.406824 0.000000 6 C 3.788612 2.442944 2.770912 2.383549 1.398856 7 C 2.490509 1.389150 2.365072 2.733372 2.420158 8 C 3.050284 2.617432 3.829211 4.231421 3.686986 9 C 2.587776 2.931619 4.299199 5.056396 4.808704 10 C 1.551305 2.529597 3.872843 4.952136 5.098075 11 H 2.173780 3.459813 4.726968 5.895853 6.118788 12 N 2.435856 3.069623 4.293625 5.281342 5.388847 13 C 3.635466 3.856016 5.079018 5.779974 5.548166 14 C 3.807053 3.480407 4.623088 5.000488 4.452175 15 H 4.124686 3.479161 4.363988 4.542382 3.961518 16 H 4.797340 4.485581 5.617469 5.870302 5.134009 17 H 4.325657 4.448300 5.508038 6.146001 5.954561 18 H 4.301440 4.712129 6.014017 6.739020 6.438400 19 C 3.249055 4.201725 5.287078 6.405332 6.688750 20 H 4.049311 4.773436 5.728717 6.750822 7.023918 21 H 3.934856 5.012242 6.195265 7.319166 7.517843 22 H 2.985342 4.133302 5.065267 6.314078 6.814974 23 C 3.050198 3.356321 4.513235 5.206842 4.992426 24 C 4.446536 4.389935 5.421853 5.779486 5.222714 25 C 4.712453 4.157226 5.001436 5.010350 4.163480 26 C 4.350307 3.634442 4.562452 4.542782 3.589136 27 H 5.231073 4.608144 5.570415 5.506003 4.456892 28 O 4.744885 3.608452 4.131325 3.698562 2.482085 29 O 5.609989 4.874892 5.457453 5.205052 4.248505 30 H 5.040897 5.116572 6.265426 6.653388 6.023343 31 H 5.106604 5.069011 5.953295 6.265323 5.760517 32 H 2.660745 2.791910 3.735985 4.440648 4.405964 33 H 3.427224 4.106228 5.256131 6.095041 6.013405 34 O 3.844684 4.312604 5.695102 6.406801 6.024438 35 H 4.002999 4.763693 6.148683 6.999203 6.753576 36 O 5.730270 4.230546 3.735537 2.467436 1.362263 37 C 6.595180 5.100068 4.254406 2.853168 2.380527 38 H 6.637993 5.160346 4.187451 2.836372 2.708923 39 H 6.561043 5.139888 4.170406 2.848209 2.712969 40 H 7.584017 6.080712 5.316715 3.920038 3.257470 41 H 4.735064 3.408892 2.144730 1.084503 2.156932 42 H 2.850203 2.161460 1.087474 2.148811 3.425909 43 H 1.100242 2.152442 2.959615 4.216747 4.798868 44 H 1.096120 2.169452 2.883123 4.244808 4.968392 6 7 8 9 10 6 C 0.000000 7 C 1.384437 0.000000 8 C 2.349362 1.517495 0.000000 9 C 3.594168 2.460249 1.535660 0.000000 10 C 4.130285 2.758787 2.461963 1.562386 0.000000 11 H 5.167172 3.805441 3.408869 2.153002 1.106155 12 N 4.443834 3.176810 2.812475 2.524742 1.478005 13 C 4.430359 3.425283 2.590885 2.757606 2.514261 14 C 3.217635 2.547732 1.561651 2.531407 2.964306 15 H 2.928045 2.566122 2.170035 3.402863 3.629673 16 H 3.839107 3.409467 2.182824 3.066150 3.800602 17 H 4.971345 4.096404 3.474916 3.828815 3.407258 18 H 5.220893 4.221635 3.101763 2.928743 2.917283 19 C 5.843537 4.561017 4.243685 3.717426 2.439391 20 H 6.248742 5.080141 4.812206 4.560084 3.377774 21 H 6.553877 5.253586 4.674386 3.900174 2.834662 22 H 6.127046 4.807005 4.766181 4.127981 2.628763 23 C 3.930913 3.033845 2.545734 1.541088 2.598021 24 C 4.099222 3.661356 2.961250 2.525726 3.942374 25 C 3.050242 3.105686 2.601641 3.003726 4.406209 26 C 2.242604 2.310748 1.553627 2.659675 3.916411 27 H 3.139453 3.265949 2.224169 3.240301 4.559511 28 O 1.376605 2.293070 2.386655 3.758358 4.698641 29 O 3.425027 3.864811 3.662732 4.176103 5.507624 30 H 4.782478 4.298594 3.249421 2.721525 4.216190 31 H 4.801324 4.477534 3.987628 3.493437 4.781137 32 H 3.586949 2.754319 2.853014 2.188641 2.813997 33 H 4.999034 4.012107 3.489049 2.168062 2.871645 34 O 4.707092 3.714625 2.402612 1.437293 2.467281 35 H 5.492107 4.397270 3.240507 1.959583 2.589921 36 O 2.362531 3.639648 4.694643 5.932159 6.380805 37 C 3.654686 4.800437 6.002219 7.161845 7.455487 38 H 4.028329 5.025720 6.301757 7.471772 7.563755 39 H 4.015043 5.028480 6.313550 7.300122 7.561544 40 H 4.373346 5.632853 6.698773 7.932299 8.351307 41 H 3.374017 3.817582 5.314972 6.116265 5.936911 42 H 3.857299 3.364407 4.756141 5.006349 4.320732 43 H 4.301599 3.120298 3.676742 2.955040 2.191935 44 H 4.552323 3.308255 3.923912 3.511592 2.160863 11 12 13 14 15 11 H 0.000000 12 N 2.130028 0.000000 13 C 3.185386 1.460400 0.000000 14 C 3.880746 2.480000 1.538192 0.000000 15 H 4.642336 2.979055 2.178843 1.094174 0.000000 16 H 4.585247 3.362575 2.146057 1.095424 1.762124 17 H 4.053062 2.066206 1.097267 2.162628 2.341974 18 H 3.281992 2.137539 1.101706 2.172813 3.025981 19 C 2.485098 1.450466 2.421849 3.785166 4.231412 20 H 3.565695 2.092700 2.637781 4.044534 4.285882 21 H 2.518810 2.148037 2.782664 4.222315 4.859679 22 H 2.505397 2.099219 3.368620 4.570467 4.944351 23 C 2.845037 3.900541 4.297439 3.907751 4.677906 24 C 4.263277 5.042444 5.062476 4.315079 5.066205 25 C 5.040753 5.252079 5.071279 3.932510 4.425850 26 C 4.765871 4.355307 3.918332 2.568709 2.943387 27 H 5.344613 4.802857 4.050264 2.675110 3.101995 28 O 5.684613 4.974131 4.592734 3.133402 2.977281 29 O 6.154079 6.365121 6.191860 4.952147 5.285462 30 H 4.426840 5.163367 4.968097 4.314640 5.194844 31 H 4.983008 5.997091 6.122465 5.392014 6.103144 32 H 3.172940 4.164560 4.772792 4.322224 4.895392 33 H 2.677421 4.252687 4.785317 4.685188 5.539520 34 O 2.642935 3.004160 2.762925 2.787482 3.860410 35 H 2.339752 3.262079 3.291918 3.634365 4.696408 36 O 7.408856 6.622137 6.606951 5.360626 4.776010 37 C 8.459874 7.693686 7.804529 6.651365 5.998197 38 H 8.584130 7.641051 7.797401 6.770158 6.004760 39 H 8.493119 7.975278 8.247373 7.157038 6.615370 40 H 9.369334 8.563160 8.543892 7.294123 6.617396 41 H 6.839525 6.240887 6.786654 6.040368 5.509354 42 H 5.014871 4.746949 5.734010 5.497715 5.260284 43 H 2.412395 3.382237 4.570963 4.682469 5.080236 44 H 2.563354 2.542942 3.916832 4.373784 4.568002 16 17 18 19 20 16 H 0.000000 17 H 2.658758 0.000000 18 H 2.308073 1.767945 0.000000 19 C 4.541701 2.599875 2.734463 0.000000 20 H 4.756127 2.335645 3.032612 1.095959 0.000000 21 H 4.782524 3.069756 2.638195 1.109251 1.781829 22 H 5.428633 3.574812 3.758554 1.095930 1.768921 23 C 4.339903 5.361684 4.412237 4.972566 5.912100 24 C 4.422782 6.115291 5.066407 6.222605 7.083875 25 C 3.997263 6.000487 5.281391 6.609407 7.317522 26 C 2.637015 4.718436 4.268637 5.779697 6.314888 27 H 2.281845 4.777300 4.211780 6.171316 6.624847 28 O 3.353559 5.174286 5.187189 6.421498 6.817882 29 O 4.981425 7.069041 6.451344 7.743711 8.431396 30 H 4.191729 6.021842 4.746546 6.264973 7.099551 31 H 5.504001 7.181917 6.115730 7.122113 8.032651 32 H 4.923375 5.763467 5.095956 5.245879 6.166399 33 H 5.084821 5.859918 4.732018 5.065797 6.093854 34 O 2.869005 3.831130 2.372569 3.933941 4.721516 35 H 3.769065 4.323566 2.770719 3.888354 4.779664 36 O 5.862839 6.951116 7.463768 7.948487 8.222740 37 C 7.214915 8.077018 8.719766 8.937899 9.170125 38 H 7.412465 7.939038 8.784310 8.788423 8.913511 39 H 7.779370 8.610933 9.145655 9.190643 9.518052 40 H 7.735629 8.795831 9.422134 9.845167 10.050907 41 H 6.906415 7.080512 7.772551 7.277693 7.570540 42 H 6.535173 6.106992 6.661874 5.501202 5.933138 43 H 5.595623 5.344691 5.100327 4.052879 4.951827 44 H 5.413921 4.387990 4.636170 2.923011 3.599936 21 22 23 24 25 21 H 0.000000 22 H 1.781344 0.000000 23 C 5.098503 5.153721 0.000000 24 C 6.291648 6.548676 1.540864 0.000000 25 C 6.867765 7.004274 2.521967 1.520512 0.000000 26 C 6.143284 6.315467 3.012633 2.602861 1.548880 27 H 6.423079 6.849470 3.737395 3.102377 2.158139 28 O 6.980433 6.883319 4.085701 3.780271 2.447981 29 O 8.050071 8.091101 3.520511 2.405095 1.211741 30 H 6.171793 6.724828 2.159551 1.098033 2.140785 31 H 7.167279 7.348954 2.198796 1.093607 2.131123 32 H 5.550250 5.248167 1.093801 2.166279 2.760937 33 H 5.007244 5.154859 1.098841 2.176460 3.472902 34 O 3.751595 4.573264 2.406262 2.900650 3.574939 35 H 3.495438 4.423532 2.607945 3.293199 4.258868 36 O 8.765064 8.131445 6.042551 5.995483 4.724145 37 C 9.824953 9.005365 7.194591 7.222073 6.007681 38 H 9.745633 8.818298 7.667415 7.865130 6.709610 39 H 10.064397 9.150161 7.130532 7.200353 6.106366 40 H 10.708006 9.976662 7.946457 7.799419 6.479621 41 H 8.232529 7.098448 6.191984 6.749001 5.958534 42 H 6.433000 5.069029 5.152130 6.205147 5.941606 43 H 4.574039 3.645420 2.859162 4.306870 4.783315 44 H 3.745655 2.371894 4.098928 5.525290 5.783498 26 27 28 29 30 26 C 0.000000 27 H 1.094880 0.000000 28 O 1.452699 2.058447 0.000000 29 O 2.409179 2.893951 2.740541 0.000000 30 H 2.903454 3.031355 4.266171 3.050011 0.000000 31 H 3.513981 4.015058 4.518297 2.521626 1.777470 32 H 3.303556 4.230136 4.035252 3.527922 3.063326 33 H 4.049938 4.666909 5.178907 4.409409 2.514833 34 O 3.219031 3.342135 4.539441 4.778513 2.509488 35 H 4.109946 4.277709 5.428299 5.436916 2.872528 36 O 4.219407 4.910973 2.859825 4.502808 6.764687 37 C 5.613244 6.326666 4.275117 5.680045 8.059919 38 H 6.137212 6.846491 4.808631 6.529254 8.680747 39 H 5.956308 6.776424 4.748956 5.708425 8.130131 40 H 6.110845 6.698949 4.714541 6.006972 8.590624 41 H 5.563380 6.510739 4.614409 6.020033 7.662850 42 H 5.591521 6.606606 5.216419 6.392476 7.066094 43 H 4.774866 5.713371 5.234625 5.590197 5.004392 44 H 5.306757 6.142715 5.598428 6.674947 6.070190 31 32 33 34 35 31 H 0.000000 32 H 2.535006 0.000000 33 H 2.519452 1.760862 0.000000 34 O 3.874577 3.367178 2.636697 0.000000 35 H 4.106843 3.580304 2.419077 0.971163 0.000000 36 O 6.445725 5.496953 7.096646 7.043888 7.834677 37 C 7.571996 6.518289 8.203845 8.349445 9.098741 38 H 8.300211 6.985283 8.657707 8.677818 9.414574 39 H 7.416431 6.335483 8.074906 8.566102 9.242170 40 H 8.113649 7.330057 8.981362 9.039484 9.833014 41 H 7.148866 5.352607 7.041921 7.480911 8.051046 42 H 6.660668 4.307423 5.738647 6.400215 6.732731 43 H 4.755805 2.261972 3.025984 4.204233 4.209587 44 H 6.183603 3.723835 4.353058 4.620954 4.693952 36 37 38 39 40 36 O 0.000000 37 C 1.417339 0.000000 38 H 2.088867 1.098478 0.000000 39 H 2.088285 1.098414 1.789875 0.000000 40 H 2.011034 1.091455 1.786164 1.785998 0.000000 41 H 2.744252 2.552256 2.336937 2.360413 3.636298 42 H 4.609880 4.886644 4.694118 4.660930 5.976069 43 H 6.117945 6.909791 7.049634 6.707691 7.903279 44 H 6.327306 7.064220 6.946346 7.041313 8.093738 41 42 43 44 41 H 0.000000 42 H 2.444748 0.000000 43 H 4.996819 3.036937 0.000000 44 H 4.976765 2.807475 1.755905 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.190424 -1.530688 -1.572895 2 6 0 0.182642 -1.421788 -0.938654 3 6 0 1.317363 -2.150730 -1.313629 4 6 0 2.576943 -1.861392 -0.768291 5 6 0 2.772310 -0.798968 0.132953 6 6 0 1.633215 -0.068066 0.486566 7 6 0 0.383889 -0.427908 0.010788 8 6 0 -0.641959 0.497694 0.638233 9 6 0 -1.768855 0.695007 -0.386181 10 6 0 -2.247975 -0.746236 -0.752670 11 1 0 -3.155726 -0.623573 -1.372766 12 7 0 -2.553961 -1.555859 0.445404 13 6 0 -2.536993 -0.882519 1.741203 14 6 0 -1.229408 -0.101252 1.955397 15 1 0 -0.468349 -0.742055 2.410784 16 1 0 -1.432951 0.711143 2.661471 17 1 0 -2.619348 -1.663270 2.507780 18 1 0 -3.398055 -0.208170 1.873800 19 6 0 -3.720561 -2.399903 0.270806 20 1 0 -3.788300 -3.114131 1.099308 21 1 0 -4.673381 -1.833219 0.232814 22 1 0 -3.636986 -2.976040 -0.657711 23 6 0 -1.296185 1.517550 -1.600660 24 6 0 -0.723038 2.869299 -1.133182 25 6 0 0.493972 2.665285 -0.244800 26 6 0 0.311921 1.685977 0.941305 27 1 0 0.010485 2.265301 1.820101 28 8 0 1.590488 1.072458 1.256256 29 8 0 1.549360 3.230182 -0.432857 30 1 0 -1.493584 3.397248 -0.555944 31 1 0 -0.427552 3.502628 -1.974347 32 1 0 -0.535680 0.977662 -2.172109 33 1 0 -2.144967 1.684456 -2.278276 34 8 0 -2.823126 1.430281 0.257008 35 1 0 -3.582409 1.436333 -0.348476 36 8 0 3.964336 -0.408424 0.664284 37 6 0 5.125853 -1.124401 0.280741 38 1 0 5.060326 -2.183820 0.563570 39 1 0 5.307273 -1.051095 -0.800104 40 1 0 5.953883 -0.658255 0.817722 41 1 0 3.428935 -2.451238 -1.088194 42 1 0 1.236812 -2.946292 -2.050644 43 1 0 -1.151828 -1.155026 -2.606297 44 1 0 -1.515584 -2.575313 -1.640031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4263832 0.2481090 0.1966381 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2149.8817246045 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.96D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001950 0.000840 0.000199 Ang= 0.24 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) = -1054.15215217 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0092 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 -0.000208819 -0.000219189 -0.000126062 2 6 0.000155412 0.000068143 0.000083250 3 6 -0.000179277 -0.000031741 -0.000261359 4 6 -0.000121895 0.000001640 0.000257200 5 6 0.000241610 0.000189114 -0.000103150 6 6 -0.000348560 0.000130435 -0.000112748 7 6 -0.000012465 -0.000045389 0.000204269 8 6 0.000027815 0.000061324 -0.000173824 9 6 -0.000380211 0.000112941 0.000323729 10 6 0.000448075 -0.000359709 -0.000072463 11 1 -0.000108748 -0.000008749 -0.000162311 12 7 -0.000462171 0.000449296 -0.000028981 13 6 0.000115670 -0.000360742 0.000194960 14 6 -0.000379923 -0.000031652 -0.000163267 15 1 0.000138055 -0.000031974 -0.000146639 16 1 -0.000007094 0.000249618 0.000073635 17 1 0.000073727 -0.000106415 0.000047219 18 1 0.000319973 -0.000274570 0.000088530 19 6 0.000283884 0.000174247 -0.000002214 20 1 -0.000013991 0.000058961 0.000062913 21 1 -0.000013087 -0.000006631 0.000010931 22 1 0.000007954 0.000034133 -0.000039162 23 6 0.000459754 -0.000174735 -0.000046920 24 6 -0.000718111 0.000029051 0.000178200 25 6 0.000629804 0.000076058 -0.000095985 26 6 -0.000083235 0.000197495 0.000189729 27 1 0.000061675 -0.000163201 -0.000027155 28 8 0.000012635 0.000005733 -0.000049578 29 8 0.000037295 0.000051196 0.000075927 30 1 0.000088661 -0.000199566 -0.000307796 31 1 0.000075023 -0.000118482 0.000145888 32 1 -0.000001512 0.000082402 0.000056176 33 1 -0.000065868 0.000034869 0.000018012 34 8 -0.000010693 0.000242992 0.000127959 35 1 -0.000137684 0.000169703 -0.000281292 36 8 -0.000009423 -0.000332770 0.000069317 37 6 -0.000061810 0.000178639 0.000058635 38 1 0.000009246 -0.000028753 0.000034502 39 1 0.000028531 -0.000019804 -0.000047769 40 1 0.000017392 0.000028598 0.000014666 41 1 -0.000009867 -0.000016940 -0.000039262 42 1 0.000013643 0.000016484 0.000006255 43 1 -0.000010153 -0.000101410 -0.000027564 44 1 0.000098766 -0.000010648 -0.000006403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718111 RMS 0.000182949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350463 RMS 0.000103247 Search for a local minimum. Step number 21 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 19 20 21 DE= -2.94D-04 DEPred=-2.86D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 1.4270D+00 1.2054D+00 Trust test= 1.03D+00 RLast= 4.02D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 0 0 -1 0 -1 0 0 -1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00260 0.00310 0.00526 0.00566 0.00673 Eigenvalues --- 0.00931 0.01141 0.01439 0.01483 0.01793 Eigenvalues --- 0.01875 0.01989 0.02108 0.02310 0.02437 Eigenvalues --- 0.02627 0.02718 0.02774 0.02798 0.02826 Eigenvalues --- 0.03047 0.03268 0.03631 0.04135 0.04324 Eigenvalues --- 0.04385 0.04555 0.04812 0.04883 0.04957 Eigenvalues --- 0.05242 0.05252 0.05659 0.05777 0.05907 Eigenvalues --- 0.06295 0.06457 0.06923 0.07086 0.07512 Eigenvalues --- 0.07715 0.07797 0.07905 0.08321 0.08538 Eigenvalues --- 0.08596 0.09047 0.09214 0.09412 0.09774 Eigenvalues --- 0.10063 0.10389 0.10538 0.10668 0.11393 Eigenvalues --- 0.11701 0.13191 0.14282 0.15892 0.15984 Eigenvalues --- 0.15996 0.16001 0.16010 0.16025 0.16038 Eigenvalues --- 0.16209 0.16394 0.16613 0.17523 0.18506 Eigenvalues --- 0.19247 0.20896 0.21682 0.22586 0.23721 Eigenvalues --- 0.24148 0.24635 0.24828 0.24997 0.25130 Eigenvalues --- 0.25699 0.26878 0.27068 0.27333 0.27840 Eigenvalues --- 0.28149 0.28697 0.28937 0.29566 0.30607 Eigenvalues --- 0.31694 0.31905 0.31935 0.31960 0.31973 Eigenvalues --- 0.31985 0.31990 0.32017 0.32025 0.32033 Eigenvalues --- 0.32072 0.32095 0.32113 0.32124 0.32209 Eigenvalues --- 0.32429 0.32671 0.33265 0.33436 0.33638 Eigenvalues --- 0.34720 0.36124 0.36329 0.37374 0.43083 Eigenvalues --- 0.44300 0.45765 0.46836 0.49343 0.50347 Eigenvalues --- 0.54804 0.55004 0.55879 0.59819 0.65723 Eigenvalues --- 0.99551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.03037953D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76053 0.36709 0.14050 -0.58477 0.31666 Iteration 1 RMS(Cart)= 0.00826698 RMS(Int)= 0.00006606 Iteration 2 RMS(Cart)= 0.00005674 RMS(Int)= 0.00005037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86556 0.00002 0.00017 0.00004 0.00020 2.86576 R2 2.93154 -0.00018 -0.00035 0.00008 -0.00028 2.93126 R3 2.07916 -0.00009 0.00043 -0.00060 -0.00017 2.07899 R4 2.07137 0.00007 -0.00004 0.00023 0.00019 2.07156 R5 2.64531 -0.00019 -0.00101 0.00042 -0.00058 2.64473 R6 2.62511 0.00000 -0.00060 0.00084 0.00025 2.62536 R7 2.65078 0.00017 -0.00061 0.00089 0.00027 2.65105 R8 2.05503 0.00001 0.00007 -0.00003 0.00004 2.05507 R9 2.65851 -0.00013 -0.00104 0.00060 -0.00044 2.65807 R10 2.04941 -0.00003 0.00006 -0.00007 0.00000 2.04941 R11 2.64345 0.00013 -0.00046 0.00080 0.00035 2.64380 R12 2.57430 0.00010 0.00056 -0.00050 0.00006 2.57437 R13 2.61621 -0.00002 -0.00060 0.00055 -0.00008 2.61613 R14 2.60141 -0.00017 -0.00032 -0.00029 -0.00066 2.60075 R15 2.86765 -0.00005 -0.00045 0.00041 0.00000 2.86765 R16 2.90198 0.00004 -0.00006 0.00004 0.00001 2.90198 R17 2.95109 0.00014 -0.00180 0.00098 -0.00079 2.95030 R18 2.93593 0.00003 0.00100 -0.00049 0.00056 2.93649 R19 2.95248 0.00034 0.00047 0.00023 0.00069 2.95317 R20 2.91223 -0.00009 -0.00060 0.00068 0.00004 2.91227 R21 2.71609 0.00015 -0.00044 0.00045 0.00001 2.71610 R22 2.09033 0.00016 0.00048 0.00012 0.00059 2.09092 R23 2.79303 -0.00032 -0.00277 0.00007 -0.00273 2.79029 R24 2.75976 0.00004 -0.00098 0.00029 -0.00069 2.75906 R25 2.74098 -0.00011 -0.00081 -0.00019 -0.00101 2.73998 R26 2.90676 0.00008 0.00089 0.00048 0.00136 2.90813 R27 2.07353 0.00011 0.00029 0.00006 0.00035 2.07388 R28 2.08192 -0.00035 0.00026 -0.00050 -0.00023 2.08169 R29 2.06769 -0.00003 0.00008 -0.00016 -0.00008 2.06761 R30 2.07005 0.00003 0.00015 -0.00019 -0.00004 2.07001 R31 2.07106 -0.00005 0.00019 -0.00013 0.00006 2.07113 R32 2.09618 0.00000 0.00032 -0.00020 0.00012 2.09630 R33 2.07101 0.00003 0.00015 -0.00010 0.00005 2.07106 R34 2.91181 0.00006 0.00063 0.00074 0.00137 2.91318 R35 2.06698 0.00003 0.00055 -0.00068 -0.00013 2.06686 R36 2.07651 0.00000 -0.00006 0.00015 0.00010 2.07660 R37 2.87335 -0.00005 -0.00008 -0.00068 -0.00073 2.87262 R38 2.07498 0.00006 0.00011 -0.00025 -0.00014 2.07484 R39 2.06662 -0.00010 -0.00015 -0.00012 -0.00027 2.06634 R40 2.92696 -0.00004 -0.00102 0.00045 -0.00053 2.92643 R41 2.28986 0.00010 0.00009 -0.00012 -0.00004 2.28982 R42 2.06902 -0.00002 0.00024 -0.00038 -0.00014 2.06889 R43 2.74520 -0.00013 -0.00105 0.00110 0.00005 2.74525 R44 1.83523 0.00031 -0.00047 0.00095 0.00048 1.83571 R45 2.67838 0.00003 -0.00012 0.00025 0.00013 2.67851 R46 2.07582 0.00003 -0.00004 0.00011 0.00007 2.07589 R47 2.07570 0.00001 0.00005 0.00000 0.00005 2.07575 R48 2.06255 0.00001 0.00025 -0.00022 0.00003 2.06258 A1 1.93887 0.00002 -0.00028 0.00005 -0.00024 1.93864 A2 1.91406 0.00002 0.00017 0.00022 0.00040 1.91447 A3 1.94193 -0.00003 -0.00023 0.00005 -0.00020 1.94173 A4 1.92610 -0.00005 -0.00037 0.00028 -0.00009 1.92601 A5 1.88817 0.00007 0.00101 -0.00014 0.00087 1.88904 A6 1.85279 -0.00003 -0.00029 -0.00047 -0.00076 1.85203 A7 2.19513 0.00001 -0.00022 0.00050 0.00026 2.19539 A8 2.05830 0.00002 0.00025 -0.00040 -0.00013 2.05817 A9 2.02440 -0.00003 0.00009 -0.00016 -0.00006 2.02435 A10 2.11336 0.00003 -0.00008 0.00019 0.00011 2.11348 A11 2.09723 0.00000 -0.00031 0.00034 0.00004 2.09727 A12 2.07247 -0.00003 0.00037 -0.00052 -0.00015 2.07232 A13 2.12884 0.00001 0.00020 -0.00017 0.00002 2.12886 A14 2.06982 -0.00004 -0.00058 0.00037 -0.00021 2.06961 A15 2.08359 0.00003 0.00038 -0.00018 0.00020 2.08379 A16 2.03024 -0.00003 -0.00007 0.00002 -0.00005 2.03019 A17 2.19924 0.00006 0.00011 0.00012 0.00023 2.19947 A18 2.05348 -0.00003 -0.00005 -0.00012 -0.00017 2.05330 A19 2.10849 -0.00004 -0.00004 -0.00009 -0.00011 2.10837 A20 2.21368 -0.00003 0.00000 -0.00018 -0.00019 2.21349 A21 1.96004 0.00007 0.00002 0.00031 0.00032 1.96036 A22 2.15505 0.00006 -0.00003 0.00000 -0.00005 2.15500 A23 2.24089 -0.00004 -0.00016 0.00020 0.00005 2.24094 A24 1.88536 -0.00002 0.00022 -0.00029 -0.00005 1.88532 A25 1.87404 0.00008 0.00075 0.00053 0.00127 1.87531 A26 1.94884 -0.00017 0.00081 0.00049 0.00130 1.95014 A27 1.70331 -0.00005 -0.00112 0.00041 -0.00070 1.70261 A28 1.91334 0.00008 -0.00043 -0.00040 -0.00083 1.91251 A29 2.07419 -0.00005 0.00090 -0.00052 0.00043 2.07462 A30 1.93882 0.00008 -0.00079 -0.00030 -0.00113 1.93769 A31 1.83691 -0.00015 -0.00033 0.00013 -0.00020 1.83672 A32 1.94896 0.00005 -0.00123 0.00129 0.00013 1.94909 A33 1.88123 0.00009 -0.00040 0.00027 -0.00015 1.88108 A34 1.98401 0.00003 0.00076 -0.00009 0.00062 1.98463 A35 1.93043 0.00015 -0.00040 -0.00009 -0.00049 1.92995 A36 1.88031 -0.00015 0.00147 -0.00143 0.00004 1.88034 A37 1.96214 0.00005 0.00007 0.00034 0.00044 1.96259 A38 1.89559 0.00002 -0.00122 0.00245 0.00123 1.89682 A39 1.86787 -0.00023 0.00073 -0.00260 -0.00185 1.86602 A40 1.85549 0.00000 -0.00041 0.00058 0.00018 1.85566 A41 1.95913 0.00010 0.00081 -0.00090 -0.00014 1.95900 A42 1.92332 0.00007 -0.00009 0.00032 0.00023 1.92355 A43 2.05361 0.00026 0.00294 0.00288 0.00587 2.05948 A44 1.96893 -0.00030 0.00124 -0.00053 0.00081 1.96974 A45 1.96541 0.00012 -0.00032 0.00212 0.00191 1.96732 A46 1.94724 -0.00016 0.00376 -0.00118 0.00251 1.94974 A47 1.86601 0.00013 -0.00011 -0.00033 -0.00042 1.86559 A48 1.96051 -0.00010 -0.00150 -0.00008 -0.00156 1.95895 A49 1.90490 0.00010 -0.00027 0.00034 0.00010 1.90499 A50 1.91426 0.00012 -0.00142 0.00141 0.00000 1.91425 A51 1.86794 -0.00007 -0.00057 -0.00015 -0.00073 1.86721 A52 1.97918 0.00011 0.00107 0.00078 0.00187 1.98105 A53 1.89020 -0.00009 0.00008 -0.00131 -0.00122 1.88898 A54 1.90616 -0.00010 -0.00101 -0.00151 -0.00253 1.90363 A55 1.93026 -0.00019 0.00098 -0.00194 -0.00098 1.92928 A56 1.88439 0.00018 -0.00078 0.00258 0.00183 1.88623 A57 1.87058 0.00009 -0.00048 0.00145 0.00096 1.87154 A58 1.91553 -0.00010 0.00055 -0.00074 -0.00020 1.91533 A59 1.97982 -0.00001 -0.00033 0.00033 0.00000 1.97981 A60 1.92470 0.00004 0.00090 -0.00039 0.00051 1.92521 A61 1.88150 0.00004 -0.00072 0.00042 -0.00030 1.88120 A62 1.87821 0.00005 -0.00066 0.00077 0.00012 1.87833 A63 1.88079 -0.00001 0.00018 -0.00032 -0.00014 1.88065 A64 1.92115 -0.00014 -0.00138 -0.00083 -0.00203 1.91912 A65 1.94070 0.00012 0.00087 -0.00003 0.00084 1.94153 A66 1.90724 0.00004 0.00096 -0.00012 0.00076 1.90799 A67 1.91016 0.00000 -0.00034 0.00051 0.00015 1.91031 A68 1.91894 -0.00001 0.00004 -0.00007 -0.00012 1.91882 A69 1.86488 -0.00001 -0.00012 0.00058 0.00049 1.86537 A70 1.93614 0.00000 -0.00358 -0.00138 -0.00464 1.93150 A71 1.89681 -0.00020 -0.00038 -0.00129 -0.00180 1.89501 A72 1.95540 -0.00001 -0.00106 0.00114 -0.00003 1.95537 A73 1.89552 0.00025 0.00352 0.00048 0.00398 1.89950 A74 1.88687 -0.00014 0.00080 -0.00053 0.00025 1.88712 A75 1.89179 0.00011 0.00076 0.00166 0.00254 1.89434 A76 2.02437 -0.00004 -0.00241 -0.00070 -0.00266 2.02170 A77 2.14586 0.00003 0.00040 0.00075 0.00103 2.14689 A78 2.11294 0.00001 0.00181 -0.00003 0.00165 2.11459 A79 1.98927 -0.00001 -0.00223 -0.00053 -0.00253 1.98674 A80 1.97386 -0.00007 -0.00022 -0.00010 -0.00037 1.97348 A81 1.83346 0.00004 -0.00013 0.00010 -0.00005 1.83341 A82 1.88858 0.00008 0.00064 0.00180 0.00237 1.89095 A83 1.90668 0.00002 0.00135 -0.00063 0.00063 1.90730 A84 1.86686 -0.00006 0.00080 -0.00078 0.00003 1.86690 A85 1.82968 -0.00002 -0.00060 0.00001 -0.00053 1.82915 A86 1.87305 0.00025 0.00126 -0.00036 0.00090 1.87394 A87 2.05638 0.00013 0.00002 0.00027 0.00029 2.05667 A88 1.94834 0.00001 0.00002 -0.00005 -0.00002 1.94831 A89 1.94757 -0.00002 -0.00015 -0.00001 -0.00016 1.94741 A90 1.84714 0.00004 0.00041 -0.00022 0.00018 1.84732 A91 1.90453 -0.00002 0.00064 -0.00073 -0.00009 1.90444 A92 1.90761 -0.00002 -0.00046 0.00045 -0.00001 1.90760 A93 1.90743 0.00001 -0.00052 0.00063 0.00011 1.90754 D1 2.98059 0.00004 -0.00178 -0.00037 -0.00216 2.97844 D2 -0.27679 0.00007 -0.00035 -0.00100 -0.00134 -0.27814 D3 -1.16873 0.00000 -0.00232 0.00016 -0.00216 -1.17088 D4 1.85707 0.00004 -0.00089 -0.00047 -0.00134 1.85573 D5 0.87578 -0.00004 -0.00271 -0.00025 -0.00296 0.87282 D6 -2.38160 -0.00001 -0.00128 -0.00088 -0.00215 -2.38375 D7 0.83437 -0.00004 0.00067 0.00095 0.00164 0.83601 D8 2.88264 0.00001 -0.00053 0.00343 0.00291 2.88554 D9 -1.32444 -0.00003 -0.00089 0.00368 0.00282 -1.32162 D10 -1.29250 -0.00004 0.00089 0.00045 0.00135 -1.29115 D11 0.75577 0.00001 -0.00031 0.00293 0.00262 0.75839 D12 2.83188 -0.00003 -0.00067 0.00319 0.00253 2.83441 D13 2.97064 -0.00002 0.00087 0.00094 0.00182 2.97246 D14 -1.26428 0.00003 -0.00033 0.00343 0.00309 -1.26119 D15 0.81183 -0.00001 -0.00069 0.00368 0.00300 0.81483 D16 3.00833 0.00005 0.00059 -0.00011 0.00050 3.00883 D17 -0.11597 0.00004 0.00160 -0.00109 0.00053 -0.11544 D18 -0.01946 0.00001 -0.00082 0.00052 -0.00029 -0.01975 D19 3.13943 -0.00001 0.00019 -0.00046 -0.00027 3.13916 D20 -2.93413 -0.00005 -0.00142 0.00182 0.00037 -2.93376 D21 0.13348 -0.00004 -0.00068 -0.00002 -0.00072 0.13275 D22 0.10298 -0.00001 -0.00015 0.00130 0.00113 0.10411 D23 -3.11259 -0.00001 0.00059 -0.00054 0.00003 -3.11256 D24 -0.04602 0.00000 0.00095 -0.00104 -0.00009 -0.04611 D25 -3.14071 -0.00003 0.00097 -0.00145 -0.00048 -3.14119 D26 3.07852 0.00002 -0.00005 -0.00007 -0.00011 3.07842 D27 -0.01617 -0.00001 -0.00003 -0.00047 -0.00050 -0.01667 D28 0.03065 -0.00002 -0.00008 -0.00021 -0.00030 0.03034 D29 -3.08707 -0.00005 0.00023 -0.00093 -0.00072 -3.08779 D30 3.12498 0.00001 -0.00013 0.00021 0.00008 3.12506 D31 0.00727 -0.00002 0.00018 -0.00051 -0.00033 0.00694 D32 0.04968 0.00001 -0.00087 0.00196 0.00109 0.05077 D33 -3.04048 -0.00002 -0.00037 0.00087 0.00047 -3.04001 D34 -3.11372 0.00004 -0.00115 0.00262 0.00148 -3.11225 D35 0.07931 0.00001 -0.00065 0.00153 0.00085 0.08016 D36 0.00435 0.00013 -0.00481 0.00684 0.00203 0.00639 D37 -3.11308 0.00010 -0.00449 0.00611 0.00161 -3.11147 D38 -0.12173 0.00000 0.00104 -0.00263 -0.00158 -0.12331 D39 3.08082 0.00000 0.00044 -0.00113 -0.00068 3.08014 D40 2.97536 0.00002 0.00061 -0.00170 -0.00105 2.97431 D41 -0.10527 0.00002 0.00001 -0.00020 -0.00016 -0.10542 D42 2.80034 0.00002 -0.00194 0.00177 -0.00019 2.80015 D43 -0.29350 -0.00001 -0.00147 0.00077 -0.00075 -0.29426 D44 -0.50183 -0.00010 0.00112 0.00123 0.00237 -0.49946 D45 1.59597 -0.00006 0.00156 0.00137 0.00294 1.59891 D46 -2.65696 -0.00006 0.00037 0.00142 0.00176 -2.65520 D47 2.57488 -0.00010 0.00176 -0.00038 0.00142 2.57629 D48 -1.61051 -0.00005 0.00220 -0.00023 0.00198 -1.60853 D49 0.41975 -0.00005 0.00101 -0.00019 0.00080 0.42055 D50 0.95630 0.00002 -0.00091 -0.00151 -0.00243 0.95387 D51 -1.20424 0.00006 -0.00089 -0.00226 -0.00314 -1.20737 D52 3.01699 0.00016 -0.00173 -0.00142 -0.00316 3.01382 D53 -1.16391 0.00014 -0.00209 -0.00220 -0.00428 -1.16820 D54 2.95874 0.00017 -0.00207 -0.00294 -0.00499 2.95375 D55 0.89678 0.00027 -0.00291 -0.00211 -0.00502 0.89176 D56 2.86378 -0.00001 -0.00132 -0.00090 -0.00220 2.86158 D57 0.70325 0.00003 -0.00130 -0.00164 -0.00291 0.70034 D58 -1.35871 0.00013 -0.00214 -0.00081 -0.00294 -1.36165 D59 -1.64203 0.00013 0.00718 0.00553 0.01274 -1.62928 D60 0.50734 -0.00011 0.00924 0.00261 0.01186 0.51920 D61 2.53893 -0.00011 0.00816 0.00279 0.01097 2.54990 D62 0.43256 0.00017 0.00833 0.00624 0.01459 0.44715 D63 2.58193 -0.00007 0.01040 0.00332 0.01371 2.59564 D64 -1.66967 -0.00007 0.00932 0.00350 0.01281 -1.65685 D65 2.75990 0.00023 0.00852 0.00493 0.01350 2.77340 D66 -1.37392 -0.00001 0.01058 0.00201 0.01262 -1.36131 D67 0.65767 -0.00001 0.00950 0.00219 0.01172 0.66939 D68 1.49993 0.00008 -0.00156 -0.00036 -0.00198 1.49796 D69 -2.61637 0.00011 -0.00270 0.00158 -0.00111 -2.61749 D70 -0.58653 0.00003 -0.00194 0.00064 -0.00130 -0.58783 D71 -0.50137 0.00003 -0.00207 -0.00108 -0.00322 -0.50459 D72 1.66551 0.00007 -0.00322 0.00086 -0.00235 1.66316 D73 -2.58784 -0.00002 -0.00245 -0.00007 -0.00253 -2.59037 D74 -2.74514 -0.00011 -0.00148 0.00029 -0.00125 -2.74640 D75 -0.57827 -0.00007 -0.00262 0.00223 -0.00039 -0.57866 D76 1.45157 -0.00016 -0.00186 0.00130 -0.00057 1.45100 D77 -1.21241 0.00003 0.00020 0.00048 0.00066 -1.21175 D78 2.99882 -0.00002 0.00188 -0.00306 -0.00120 2.99762 D79 0.89469 -0.00017 0.00179 -0.00331 -0.00152 0.89316 D80 0.92570 0.00000 -0.00111 0.00213 0.00106 0.92676 D81 -1.14626 -0.00005 0.00057 -0.00141 -0.00080 -1.14706 D82 3.03280 -0.00019 0.00048 -0.00166 -0.00112 3.03167 D83 3.04355 -0.00007 0.00105 0.00015 0.00118 3.04473 D84 0.97159 -0.00012 0.00272 -0.00340 -0.00068 0.97091 D85 -1.13254 -0.00026 0.00263 -0.00365 -0.00100 -1.13354 D86 -0.97568 -0.00009 -0.00089 0.00140 0.00046 -0.97522 D87 1.14411 -0.00011 -0.00166 0.00147 -0.00018 1.14394 D88 -3.08468 -0.00002 -0.00067 0.00209 0.00140 -3.08328 D89 -3.05075 0.00006 -0.00010 0.00037 0.00019 -3.05057 D90 -0.93097 0.00004 -0.00087 0.00043 -0.00045 -0.93141 D91 1.12343 0.00013 0.00013 0.00105 0.00113 1.12456 D92 1.08684 -0.00004 -0.00117 0.00158 0.00037 1.08721 D93 -3.07656 -0.00006 -0.00194 0.00165 -0.00026 -3.07682 D94 -1.02216 0.00003 -0.00095 0.00227 0.00132 -1.02085 D95 -2.99656 -0.00005 -0.00421 -0.00730 -0.01148 -3.00804 D96 -0.99707 -0.00010 -0.00504 -0.00705 -0.01206 -1.00912 D97 1.18101 -0.00008 -0.00334 -0.00819 -0.01157 1.16944 D98 2.29085 0.00005 -0.00608 0.00231 -0.00376 2.28708 D99 -1.65816 0.00019 -0.00154 0.00814 0.00661 -1.65156 D100 0.13019 0.00008 -0.00720 0.00427 -0.00295 0.12724 D101 2.46436 0.00022 -0.00266 0.01011 0.00742 2.47179 D102 -1.93426 -0.00003 -0.00714 0.00390 -0.00324 -1.93750 D103 0.39991 0.00011 -0.00261 0.00974 0.00713 0.40705 D104 -0.89999 0.00015 0.01317 0.00093 0.01410 -0.88589 D105 -2.98146 0.00004 0.01140 0.00140 0.01281 -2.96865 D106 1.25773 0.00011 0.01298 0.00183 0.01482 1.27256 D107 3.04748 0.00020 0.00798 -0.00374 0.00423 3.05171 D108 0.96602 0.00009 0.00620 -0.00327 0.00294 0.96896 D109 -1.07798 0.00015 0.00779 -0.00283 0.00495 -1.07303 D110 2.94918 -0.00011 -0.00506 -0.00488 -0.00990 2.93928 D111 -1.22839 -0.00014 -0.00581 -0.00465 -0.01042 -1.23881 D112 0.88295 -0.00013 -0.00515 -0.00513 -0.01023 0.87271 D113 -0.95832 0.00010 0.00077 0.00110 0.00183 -0.95650 D114 1.14730 0.00007 0.00002 0.00132 0.00130 1.14860 D115 -3.02455 0.00008 0.00068 0.00084 0.00149 -3.02306 D116 0.58162 -0.00029 -0.01333 -0.00704 -0.02036 0.56125 D117 -1.54555 -0.00010 -0.01496 -0.00444 -0.01938 -1.56493 D118 2.69613 -0.00021 -0.01446 -0.00663 -0.02107 2.67506 D119 2.63986 -0.00016 -0.01135 -0.00795 -0.01931 2.62055 D120 0.51269 0.00002 -0.01297 -0.00535 -0.01832 0.49437 D121 -1.52881 -0.00009 -0.01247 -0.00754 -0.02001 -1.54883 D122 -1.60208 -0.00012 -0.01300 -0.00713 -0.02013 -1.62221 D123 2.55394 0.00006 -0.01463 -0.00453 -0.01915 2.53479 D124 0.51243 -0.00005 -0.01413 -0.00672 -0.02084 0.49159 D125 1.08553 0.00017 0.00705 0.00154 0.00868 1.09421 D126 -0.99723 -0.00002 0.00507 0.00260 0.00770 -0.98954 D127 -3.08718 -0.00002 0.00502 0.00068 0.00574 -3.08144 D128 -1.05237 0.00011 0.00705 0.00177 0.00886 -1.04351 D129 -3.13513 -0.00007 0.00508 0.00283 0.00788 -3.12726 D130 1.05810 -0.00007 0.00502 0.00091 0.00592 1.06402 D131 -3.09569 0.00013 0.00737 0.00081 0.00825 -3.08744 D132 1.10473 -0.00006 0.00540 0.00187 0.00726 1.11199 D133 -0.98522 -0.00006 0.00535 -0.00005 0.00530 -0.97991 D134 -0.89889 -0.00019 -0.01055 -0.00551 -0.01612 -0.91502 D135 2.24868 -0.00006 -0.01133 -0.00983 -0.02120 2.22748 D136 1.18465 -0.00027 -0.01109 -0.00763 -0.01862 1.16603 D137 -1.95096 -0.00014 -0.01187 -0.01194 -0.02370 -1.97467 D138 -3.04935 -0.00008 -0.00750 -0.00569 -0.01329 -3.06263 D139 0.09823 0.00005 -0.00827 -0.01001 -0.01837 0.07986 D140 0.59358 0.00006 0.00794 0.00516 0.01316 0.60674 D141 -1.61846 0.00011 0.00938 0.00425 0.01364 -1.60482 D142 2.63816 0.00012 0.00733 0.00453 0.01195 2.65011 D143 -2.55387 -0.00006 0.00875 0.00939 0.01814 -2.53573 D144 1.51727 -0.00002 0.01019 0.00848 0.01862 1.53589 D145 -0.50929 0.00000 0.00814 0.00876 0.01693 -0.49236 D146 0.56155 -0.00001 0.00215 -0.00086 0.00132 0.56287 D147 -1.57917 -0.00004 0.00413 0.00006 0.00402 -1.57515 D148 2.66365 -0.00011 0.00222 -0.00132 0.00088 2.66453 D149 -1.06222 -0.00006 0.00363 -0.00520 -0.00157 -1.06379 D150 1.07413 -0.00009 0.00437 -0.00619 -0.00182 1.07231 D151 -3.13595 -0.00007 0.00392 -0.00558 -0.00166 -3.13761 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.057851 0.001800 NO RMS Displacement 0.008267 0.001200 NO Predicted change in Energy=-3.033892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004774 0.062950 -0.046509 2 6 0 0.063145 -0.001349 1.467495 3 6 0 1.228612 -0.000802 2.242335 4 6 0 1.168937 0.095705 3.640614 5 6 0 -0.050008 0.250666 4.325199 6 6 0 -1.206231 0.265754 3.537650 7 6 0 -1.133937 0.073842 2.168526 8 6 0 -2.549226 0.058511 1.621255 9 6 0 -2.502360 0.654301 0.206653 10 6 0 -1.436275 -0.192520 -0.560515 11 1 0 -1.495066 0.119787 -1.620365 12 7 0 -1.683894 -1.643311 -0.441720 13 6 0 -2.921941 -2.077136 0.199166 14 6 0 -3.129784 -1.389475 1.560115 15 1 0 -2.670378 -1.976551 2.361000 16 1 0 -4.205916 -1.352391 1.761289 17 1 0 -2.839023 -3.160684 0.352277 18 1 0 -3.803336 -1.908995 -0.439859 19 6 0 -1.405871 -2.364435 -1.668501 20 1 0 -1.404480 -3.442650 -1.471908 21 1 0 -2.143974 -2.167630 -2.472894 22 1 0 -0.414740 -2.095736 -2.051357 23 6 0 -2.191787 2.163530 0.234691 24 6 0 -3.220888 2.896178 1.118250 25 6 0 -3.134035 2.412324 2.556692 26 6 0 -3.217134 0.879271 2.759205 27 1 0 -4.265366 0.609833 2.924170 28 8 0 -2.491116 0.514452 3.963451 29 8 0 -3.008536 3.163325 3.499304 30 1 0 -4.226850 2.683767 0.732975 31 1 0 -3.068376 3.978943 1.113792 32 1 0 -1.184132 2.353738 0.615089 33 1 0 -2.226566 2.560949 -0.789229 34 8 0 -3.801841 0.485594 -0.383865 35 1 0 -3.733518 0.750913 -1.315844 36 8 0 -0.198892 0.411376 5.669765 37 6 0 0.972568 0.434184 6.467391 38 1 0 1.533943 -0.506831 6.389381 39 1 0 1.631194 1.269692 6.194066 40 1 0 0.630545 0.565992 7.495477 41 1 0 2.097453 0.092697 4.200962 42 1 0 2.203215 -0.059662 1.763447 43 1 0 0.365248 1.043960 -0.390042 44 1 0 0.668329 -0.681479 -0.501725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516493 0.000000 3 C 2.596277 1.399533 0.000000 4 C 3.866681 2.440213 1.402874 0.000000 5 C 4.376079 2.871025 2.456914 1.406591 0.000000 6 C 3.788649 2.442990 2.770804 2.383473 1.399040 7 C 2.490615 1.389281 2.364879 2.733267 2.420208 8 C 3.050307 2.617576 3.829010 4.231303 3.687048 9 C 2.588340 2.932817 4.300385 5.057918 4.810340 10 C 1.551158 2.529354 3.872254 4.951736 5.097877 11 H 2.174804 3.460864 4.727940 5.897066 6.120053 12 N 2.432925 3.064847 4.287736 5.275251 5.383331 13 C 3.634004 3.850751 5.070778 5.770622 5.539928 14 C 3.810018 3.482853 4.624873 5.001324 4.452053 15 H 4.136678 3.488828 4.372618 4.546647 3.960419 16 H 4.795961 4.487372 5.620702 5.875193 5.139553 17 H 4.317179 4.432571 5.486604 6.122170 5.932961 18 H 4.306390 4.714529 6.012975 6.737402 6.438741 19 C 3.242372 4.192452 5.274647 6.392857 6.678440 20 H 4.038192 4.757790 5.707460 6.729065 7.005828 21 H 3.934457 5.009074 6.188931 7.312527 7.513117 22 H 2.975791 4.122760 5.052242 6.301506 6.804344 23 C 3.052276 3.360242 4.518197 5.212550 4.997852 24 C 4.448453 4.393462 5.427165 5.785805 5.228550 25 C 4.706202 4.151400 4.995466 5.005714 4.160721 26 C 4.349609 3.633763 4.561397 4.541858 3.588616 27 H 5.230499 4.607760 5.569701 5.505386 4.456583 28 O 4.744797 3.608337 4.130872 3.698049 2.481825 29 O 5.591525 4.855783 5.435540 5.184742 4.233034 30 H 5.038146 5.114041 6.264754 6.653341 6.022463 31 H 5.111316 5.076835 5.964570 6.278471 5.772671 32 H 2.664379 2.797987 3.743411 4.448533 4.412943 33 H 3.430817 4.111076 5.262243 6.101670 6.019317 34 O 3.844835 4.313092 5.695521 6.407579 6.025506 35 H 4.007410 4.767339 6.152110 7.002131 6.755728 36 O 5.730504 4.230612 3.735630 2.467400 1.362297 37 C 6.595857 5.100558 4.255099 2.853734 2.380825 38 H 6.639555 5.161756 4.188947 2.837605 2.709899 39 H 6.560964 5.139532 4.170420 2.848165 2.712474 40 H 7.584602 6.081150 5.317371 3.920588 3.257798 41 H 4.735103 3.408680 2.144725 1.084501 2.156845 42 H 2.850284 2.161224 1.087497 2.148866 3.425768 43 H 1.100153 2.152762 2.960800 4.217972 4.799505 44 H 1.096222 2.169482 2.882205 4.244242 4.968309 6 7 8 9 10 6 C 0.000000 7 C 1.384398 0.000000 8 C 2.349288 1.517493 0.000000 9 C 3.595339 2.461394 1.535663 0.000000 10 C 4.130120 2.758627 2.462071 1.562750 0.000000 11 H 5.168157 3.806340 3.409268 2.153681 1.106469 12 N 4.439378 3.172452 2.810847 2.523746 1.476558 13 C 4.424733 3.420824 2.592728 2.763485 2.517160 14 C 3.217216 2.548503 1.561233 2.530324 2.966099 15 H 2.925092 2.569399 2.168727 3.404530 3.638822 16 H 3.843431 3.411311 2.180568 3.057092 3.795654 17 H 4.955107 4.082675 3.472392 3.832579 3.407476 18 H 5.224467 4.226229 3.113208 2.946354 2.926401 19 C 5.836245 4.554330 4.242690 3.719039 2.438395 20 H 6.235963 5.068695 4.810013 4.561569 3.375648 21 H 6.551898 5.252348 4.677819 3.907903 2.838854 22 H 6.118831 4.799138 4.762865 4.125466 2.624572 23 C 3.934770 3.037361 2.545865 1.541108 2.598869 24 C 4.102618 3.663882 2.959138 2.524540 3.942479 25 C 3.047370 3.101542 2.599516 3.002057 4.402792 26 C 2.241898 2.310266 1.553924 2.660270 3.916725 27 H 3.138958 3.265599 2.224114 3.239610 4.559666 28 O 1.376258 2.292996 2.386868 3.759417 4.698805 29 O 3.412579 3.850974 3.657582 4.170488 5.496892 30 H 4.778820 4.294022 3.239666 2.714703 4.211110 31 H 4.809412 4.483786 3.987082 3.492352 4.782066 32 H 3.591870 2.759278 2.853755 2.189208 2.815856 33 H 5.003087 4.015950 3.489518 2.168675 2.873753 34 O 4.707844 3.715098 2.402488 1.437297 2.467173 35 H 5.493538 4.399669 3.241685 1.960378 2.595749 36 O 2.362595 3.639631 4.694573 5.933850 6.380611 37 C 3.654985 4.800776 6.002432 7.163827 7.455652 38 H 4.029617 5.026965 6.302928 7.474363 7.564526 39 H 4.014402 5.028019 6.312960 7.301650 7.561203 40 H 4.373590 5.633118 6.698878 7.934094 8.351413 41 H 3.374058 3.817464 5.314855 6.117858 5.936350 42 H 3.857203 3.364297 4.756036 5.007573 4.320225 43 H 4.301386 3.120089 3.675675 2.954836 2.191673 44 H 4.552777 3.308914 3.925212 3.512745 2.161458 11 12 13 14 15 11 H 0.000000 12 N 2.129172 0.000000 13 C 3.189535 1.460034 0.000000 14 C 3.881447 2.482413 1.538914 0.000000 15 H 4.650512 2.989889 2.178744 1.094134 0.000000 16 H 4.577292 3.361321 2.148040 1.095402 1.762698 17 H 4.056973 2.065714 1.097450 2.163469 2.337858 18 H 3.292061 2.136031 1.101582 2.173354 3.022080 19 C 2.486288 1.449934 2.422641 3.787662 4.241027 20 H 3.566679 2.092123 2.638144 4.047884 4.294546 21 H 2.525899 2.147616 2.784480 4.224040 4.866225 22 H 2.502279 2.099136 3.369163 4.573074 4.956915 23 C 2.846672 3.899683 4.303212 3.906460 4.678730 24 C 4.264601 5.040121 5.066353 4.309334 5.058753 25 C 5.038825 5.248005 5.075250 3.930249 4.417635 26 C 4.766861 4.354327 3.921897 2.567617 2.934831 27 H 5.344858 4.803111 4.055890 2.673467 3.090394 28 O 5.685673 4.971225 4.590400 3.131909 2.967336 29 O 6.145301 6.355321 6.193612 4.950065 5.275265 30 H 4.424347 5.154623 4.965273 4.298722 5.176064 31 H 4.984376 5.995511 6.126506 5.387289 6.097692 32 H 3.175606 4.164494 4.777615 4.323225 4.899851 33 H 2.680513 4.253358 4.792942 4.684129 5.541644 34 O 2.642718 3.003545 2.771594 2.783272 3.857026 35 H 2.345575 3.270682 3.309346 3.635505 4.699841 36 O 7.410202 6.616436 6.598116 5.359330 4.770573 37 C 8.461670 7.688211 7.795163 6.651043 5.995427 38 H 8.586244 7.636099 7.787138 6.771353 6.005352 39 H 8.494770 7.969257 8.238392 7.156227 6.613170 40 H 9.371014 8.557847 8.534778 7.293315 6.612373 41 H 6.840671 6.234325 6.776198 6.041103 5.513571 42 H 5.015942 4.741342 5.725766 5.500057 5.271001 43 H 2.414241 3.379805 4.570997 4.684012 5.089867 44 H 2.563916 2.541983 3.915245 4.379282 4.584689 16 17 18 19 20 16 H 0.000000 17 H 2.669014 0.000000 18 H 2.305847 1.767514 0.000000 19 C 4.541800 2.602208 2.732184 0.000000 20 H 4.761385 2.337749 3.028487 1.095993 0.000000 21 H 4.779595 3.074223 2.636970 1.109313 1.781713 22 H 5.427877 3.576132 3.756912 1.095956 1.769046 23 C 4.330002 5.364699 4.431430 4.974160 5.912833 24 C 4.408415 6.117035 5.084942 6.223689 7.084419 25 C 3.994331 6.000408 5.301045 6.607286 7.314486 26 C 2.637015 4.717787 4.283932 5.779869 6.314035 27 H 2.281700 4.781829 4.227843 6.173784 6.628182 28 O 3.357851 5.164130 5.194627 6.417525 6.810475 29 O 4.984587 7.065805 6.471255 7.735042 8.421689 30 H 4.165146 6.019020 4.759030 6.261737 7.096497 31 H 5.489661 7.183786 6.133662 7.123448 8.033333 32 H 4.917352 5.763383 5.113124 5.246437 6.164594 33 H 5.073184 5.866449 4.752753 5.070114 6.097956 34 O 2.853621 3.842430 2.395244 3.938734 4.728877 35 H 3.757099 4.345497 2.801310 3.904830 4.799453 36 O 5.868842 6.928606 7.463488 7.938015 8.204295 37 C 7.221907 8.052696 8.718362 8.926476 9.149463 38 H 7.421603 7.912799 8.780156 8.776256 8.891189 39 H 7.784387 8.587058 9.145880 9.178813 9.496770 40 H 7.742898 8.772190 9.420956 9.834271 10.031178 41 H 6.911784 7.054478 7.769383 7.263703 7.546103 42 H 6.538205 6.085384 6.659824 5.487782 5.909957 43 H 5.591625 5.338298 5.108769 4.048268 4.942878 44 H 5.415683 4.379189 4.637501 2.914792 3.586343 21 22 23 24 25 21 H 0.000000 22 H 1.781323 0.000000 23 C 5.108058 5.150268 0.000000 24 C 6.300652 6.545233 1.541589 0.000000 25 C 6.874078 6.996520 2.518217 1.520124 0.000000 26 C 6.148995 6.312336 3.012279 2.600127 1.548601 27 H 6.429846 6.848599 3.734569 3.095102 2.159612 28 O 6.981448 6.877669 4.088118 3.781581 2.448312 29 O 8.051938 8.074363 3.510608 2.405386 1.211722 30 H 6.176733 6.717763 2.158799 1.097958 2.143331 31 H 7.176294 7.345861 2.199307 1.093463 2.130861 32 H 5.558750 5.244017 1.093733 2.166977 2.752340 33 H 5.020061 5.153678 1.098892 2.177046 3.469983 34 O 3.761937 4.573428 2.406315 2.899098 3.578425 35 H 3.518993 4.433811 2.603186 3.284777 4.256313 36 O 8.759996 8.120833 6.048282 6.001916 4.723354 37 C 9.818909 8.994119 7.200717 7.229094 6.005896 38 H 9.737826 8.807272 7.674119 7.872339 6.708277 39 H 10.058990 9.137776 7.136405 7.207778 6.102745 40 H 10.702293 9.965915 7.952151 7.805917 6.478626 41 H 8.224302 7.084621 6.198165 6.756284 5.954222 42 H 6.425587 5.054900 5.157105 6.210811 5.935165 43 H 4.576984 3.636762 2.860447 4.308832 4.775002 44 H 3.742086 2.361042 4.100811 5.527202 5.777846 26 27 28 29 30 26 C 0.000000 27 H 1.094807 0.000000 28 O 1.452723 2.058438 0.000000 29 O 2.410013 2.903570 2.738555 0.000000 30 H 2.895054 3.017287 4.260830 3.060529 0.000000 31 H 3.512474 4.007637 4.522884 2.521801 1.778922 32 H 3.302178 4.226945 4.037661 3.507503 3.062833 33 H 4.049771 4.664000 5.181322 4.400665 2.516610 34 O 3.221141 3.342662 4.540703 4.783155 2.501985 35 H 4.109641 4.275568 5.428667 5.434241 2.859538 36 O 4.219013 4.910590 2.859445 4.492018 6.764621 37 C 5.612695 6.326233 4.274724 5.666299 8.060899 38 H 6.137768 6.847380 4.809289 6.515881 8.681104 39 H 5.954576 6.774736 4.747575 5.689876 8.132637 40 H 6.110241 6.698412 4.714089 5.996537 8.591314 41 H 5.562571 6.510231 4.614029 5.999351 7.664032 42 H 5.590466 6.605910 5.215973 6.368925 7.066400 43 H 4.772666 5.710960 5.233746 5.567867 5.003748 44 H 5.307205 6.143745 5.599120 6.656583 6.067301 31 32 33 34 35 31 H 0.000000 32 H 2.537789 0.000000 33 H 2.518103 1.761168 0.000000 34 O 3.870973 3.367531 2.636837 0.000000 35 H 4.094596 3.577278 2.413392 0.971415 0.000000 36 O 6.458976 5.503928 7.102868 7.045082 7.836300 37 C 7.586539 6.525755 8.210732 8.350888 9.100896 38 H 8.314767 6.993800 8.665168 8.679421 9.417991 39 H 7.432038 6.342413 8.081835 8.567488 9.243809 40 H 8.127494 7.336813 8.987730 9.040826 9.834563 41 H 7.163751 5.360932 7.049214 7.481756 8.054106 42 H 6.672486 4.314783 5.745147 6.400699 6.736755 43 H 4.760822 2.264152 3.029539 4.204336 4.212229 44 H 6.188085 3.727121 4.356193 4.621512 4.700085 36 37 38 39 40 36 O 0.000000 37 C 1.417408 0.000000 38 H 2.088940 1.098515 0.000000 39 H 2.088255 1.098439 1.789871 0.000000 40 H 2.011242 1.091473 1.786204 1.786102 0.000000 41 H 2.744475 2.553171 2.337981 2.361182 3.637259 42 H 4.609915 4.887276 4.695439 4.660984 5.976696 43 H 6.118798 6.911227 7.052048 6.708506 7.904445 44 H 6.327219 7.064407 6.947455 7.040440 8.094001 41 42 43 44 41 H 0.000000 42 H 2.444561 0.000000 43 H 4.998275 3.038687 0.000000 44 H 4.975642 2.805982 1.755412 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.190695 -1.524492 -1.577004 2 6 0 0.182368 -1.416928 -0.942277 3 6 0 1.317056 -2.144853 -1.318175 4 6 0 2.576500 -1.856905 -0.771418 5 6 0 2.771509 -0.796750 0.132207 6 6 0 1.632210 -0.066182 0.486585 7 6 0 0.383079 -0.425441 0.009969 8 6 0 -0.643052 0.498680 0.639125 9 6 0 -1.771835 0.697235 -0.382973 10 6 0 -2.248555 -0.744156 -0.753538 11 1 0 -3.158467 -0.621594 -1.371043 12 7 0 -2.548749 -1.558030 0.441333 13 6 0 -2.528005 -0.897703 1.743345 14 6 0 -1.229407 -0.099901 1.956447 15 1 0 -0.462773 -0.730269 2.416922 16 1 0 -1.442447 0.715434 2.656268 17 1 0 -2.593972 -1.687476 2.502491 18 1 0 -3.397392 -0.237240 1.889762 19 6 0 -3.707380 -2.411677 0.264782 20 1 0 -3.763474 -3.134323 1.086874 21 1 0 -4.666069 -1.854223 0.237661 22 1 0 -3.623624 -2.978106 -0.669702 23 6 0 -1.303020 1.525663 -1.594969 24 6 0 -0.732284 2.876600 -1.119861 25 6 0 0.492290 2.663696 -0.244723 26 6 0 0.311272 1.686758 0.943128 27 1 0 0.009527 2.265357 1.822205 28 8 0 1.589543 1.072626 1.258195 29 8 0 1.552085 3.215256 -0.446920 30 1 0 -1.502000 3.394352 -0.532508 31 1 0 -0.444394 3.517704 -1.957575 32 1 0 -0.541884 0.990707 -2.170072 33 1 0 -2.153091 1.694722 -2.270514 34 8 0 -2.826918 1.427387 0.264717 35 1 0 -3.584179 1.443514 -0.343512 36 8 0 3.963082 -0.407871 0.665854 37 6 0 5.125386 -1.121719 0.280477 38 1 0 5.060882 -2.181967 0.560565 39 1 0 5.306495 -1.045524 -0.800246 40 1 0 5.953084 -0.656208 0.818555 41 1 0 3.428388 -2.446502 -1.092050 42 1 0 1.236984 -2.938697 -2.057127 43 1 0 -1.152842 -1.144840 -2.608880 44 1 0 -1.514467 -2.569338 -1.648929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4264786 0.2483008 0.1968229 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2150.2200534456 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.96D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000951 -0.000331 -0.000568 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) = -1054.15218725 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0092 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 -0.000057634 0.000039581 -0.000130091 2 6 -0.000058178 0.000050398 -0.000036592 3 6 0.000008313 -0.000005094 -0.000151059 4 6 -0.000015367 -0.000035122 0.000166882 5 6 0.000091551 0.000189942 -0.000086118 6 6 -0.000005818 0.000024699 -0.000020562 7 6 0.000003595 -0.000008533 0.000043309 8 6 -0.000033312 0.000069858 -0.000302635 9 6 -0.000176813 0.000095883 0.000100924 10 6 0.000233498 -0.000097248 0.000007748 11 1 -0.000052346 0.000033511 0.000038356 12 7 -0.000083458 -0.000062974 0.000255767 13 6 -0.000033731 0.000051939 -0.000051209 14 6 -0.000003678 -0.000078589 -0.000022805 15 1 0.000013053 -0.000018675 -0.000006225 16 1 0.000045558 0.000011980 -0.000039397 17 1 0.000012829 0.000002315 -0.000016676 18 1 -0.000009917 -0.000047814 -0.000014131 19 6 0.000046071 -0.000036838 -0.000036319 20 1 -0.000004207 0.000015204 -0.000000618 21 1 0.000001425 0.000011021 0.000008591 22 1 -0.000018135 0.000011966 0.000018210 23 6 0.000202013 -0.000136163 0.000008544 24 6 -0.000408152 0.000018787 0.000030111 25 6 0.000435971 -0.000054316 0.000008511 26 6 0.000041189 0.000109768 0.000314034 27 1 -0.000013830 -0.000064818 -0.000031084 28 8 -0.000235997 0.000075762 -0.000191332 29 8 -0.000036155 0.000070024 0.000043641 30 1 0.000067055 -0.000066138 -0.000141651 31 1 0.000038408 -0.000043848 0.000077955 32 1 0.000068049 0.000046790 0.000039421 33 1 -0.000026105 -0.000009435 0.000029333 34 8 -0.000011332 -0.000072878 0.000027891 35 1 -0.000024085 0.000017946 -0.000028811 36 8 -0.000010515 -0.000296103 0.000101081 37 6 -0.000042327 0.000170566 -0.000039191 38 1 -0.000001274 -0.000015715 0.000035557 39 1 0.000018345 -0.000030195 -0.000027292 40 1 0.000003705 0.000027488 -0.000007636 41 1 -0.000010959 -0.000006363 -0.000018162 42 1 0.000003446 0.000018927 0.000010937 43 1 0.000048202 0.000019928 0.000017392 44 1 -0.000008951 0.000002573 0.000015401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435971 RMS 0.000099103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256925 RMS 0.000039987 Search for a local minimum. Step number 22 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 19 20 21 22 DE= -3.51D-05 DEPred=-3.03D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.0272D+00 3.1666D-01 Trust test= 1.16D+00 RLast= 1.06D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 0 -1 0 0 -1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00257 0.00311 0.00456 0.00575 0.00667 Eigenvalues --- 0.00931 0.01071 0.01426 0.01505 0.01790 Eigenvalues --- 0.01871 0.01942 0.02107 0.02308 0.02436 Eigenvalues --- 0.02626 0.02719 0.02774 0.02798 0.02825 Eigenvalues --- 0.03040 0.03270 0.03659 0.04143 0.04341 Eigenvalues --- 0.04432 0.04489 0.04816 0.04847 0.04953 Eigenvalues --- 0.05253 0.05326 0.05659 0.05784 0.05915 Eigenvalues --- 0.06300 0.06476 0.06989 0.07087 0.07510 Eigenvalues --- 0.07713 0.07762 0.07914 0.08341 0.08492 Eigenvalues --- 0.08538 0.09035 0.09203 0.09422 0.09782 Eigenvalues --- 0.10068 0.10367 0.10529 0.10666 0.11466 Eigenvalues --- 0.11700 0.13332 0.14257 0.15892 0.15984 Eigenvalues --- 0.15992 0.16004 0.16010 0.16035 0.16038 Eigenvalues --- 0.16209 0.16441 0.16625 0.17475 0.18550 Eigenvalues --- 0.19286 0.20923 0.21984 0.22609 0.23714 Eigenvalues --- 0.24212 0.24632 0.24844 0.24995 0.25154 Eigenvalues --- 0.25699 0.26849 0.27099 0.27352 0.27851 Eigenvalues --- 0.28260 0.28729 0.28937 0.29569 0.30641 Eigenvalues --- 0.31711 0.31904 0.31940 0.31960 0.31973 Eigenvalues --- 0.31985 0.31992 0.32018 0.32025 0.32049 Eigenvalues --- 0.32077 0.32092 0.32116 0.32123 0.32347 Eigenvalues --- 0.32562 0.32731 0.33254 0.33421 0.33644 Eigenvalues --- 0.34726 0.36258 0.36592 0.37370 0.43096 Eigenvalues --- 0.44240 0.45757 0.46828 0.49343 0.50314 Eigenvalues --- 0.54713 0.54969 0.55827 0.59833 0.65575 Eigenvalues --- 0.99546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.56992246D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09857 -0.05810 -0.16301 0.08386 0.03868 Iteration 1 RMS(Cart)= 0.00367610 RMS(Int)= 0.00001880 Iteration 2 RMS(Cart)= 0.00001388 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86576 -0.00005 -0.00002 0.00010 0.00007 2.86583 R2 2.93126 -0.00008 -0.00003 -0.00025 -0.00027 2.93099 R3 2.07899 0.00003 0.00014 -0.00005 0.00009 2.07908 R4 2.07156 -0.00001 0.00003 -0.00003 0.00000 2.07156 R5 2.64473 -0.00001 -0.00046 0.00009 -0.00037 2.64437 R6 2.62536 0.00000 -0.00005 0.00008 0.00002 2.62538 R7 2.65105 0.00011 -0.00012 0.00030 0.00018 2.65123 R8 2.05507 0.00000 0.00005 -0.00003 0.00002 2.05509 R9 2.65807 -0.00003 -0.00046 0.00002 -0.00044 2.65763 R10 2.04941 -0.00002 0.00005 -0.00007 -0.00002 2.04939 R11 2.64380 0.00005 0.00003 0.00012 0.00014 2.64395 R12 2.57437 0.00004 0.00012 0.00009 0.00021 2.57458 R13 2.61613 -0.00001 -0.00028 0.00016 -0.00013 2.61601 R14 2.60075 0.00006 -0.00044 0.00040 -0.00005 2.60070 R15 2.86765 -0.00003 0.00000 0.00023 0.00023 2.86788 R16 2.90198 -0.00018 -0.00001 -0.00043 -0.00042 2.90156 R17 2.95030 0.00007 -0.00028 0.00020 -0.00008 2.95022 R18 2.93649 0.00009 0.00020 0.00005 0.00026 2.93675 R19 2.95317 0.00004 0.00002 0.00019 0.00021 2.95338 R20 2.91227 -0.00006 -0.00010 -0.00008 -0.00018 2.91209 R21 2.71610 0.00004 -0.00008 0.00023 0.00015 2.71625 R22 2.09092 -0.00002 0.00031 -0.00017 0.00014 2.09106 R23 2.79029 0.00006 -0.00104 0.00030 -0.00074 2.78955 R24 2.75906 -0.00007 -0.00049 -0.00003 -0.00051 2.75856 R25 2.73998 0.00001 -0.00046 0.00012 -0.00034 2.73963 R26 2.90813 -0.00006 0.00029 -0.00026 0.00003 2.90816 R27 2.07388 -0.00001 0.00009 -0.00009 0.00000 2.07388 R28 2.08169 0.00001 0.00008 0.00002 0.00010 2.08178 R29 2.06761 0.00001 0.00001 0.00004 0.00005 2.06767 R30 2.07001 -0.00005 0.00006 -0.00019 -0.00012 2.06989 R31 2.07113 -0.00002 0.00008 -0.00006 0.00002 2.07114 R32 2.09630 0.00000 0.00012 -0.00005 0.00007 2.09637 R33 2.07106 -0.00002 0.00004 -0.00010 -0.00006 2.07099 R34 2.91318 0.00005 0.00066 0.00015 0.00082 2.91400 R35 2.06686 0.00009 0.00011 0.00001 0.00012 2.06698 R36 2.07660 -0.00003 -0.00002 0.00000 -0.00002 2.07659 R37 2.87262 0.00000 -0.00024 -0.00006 -0.00030 2.87231 R38 2.07484 0.00000 -0.00010 -0.00004 -0.00014 2.07470 R39 2.06634 -0.00004 -0.00002 -0.00007 -0.00009 2.06625 R40 2.92643 -0.00006 -0.00032 -0.00022 -0.00054 2.92590 R41 2.28982 0.00008 -0.00005 0.00007 0.00002 2.28985 R42 2.06889 0.00002 0.00002 0.00003 0.00005 2.06894 R43 2.74525 -0.00026 0.00024 -0.00065 -0.00041 2.74484 R44 1.83571 0.00003 -0.00011 0.00010 -0.00001 1.83570 R45 2.67851 -0.00003 -0.00001 -0.00007 -0.00008 2.67844 R46 2.07589 0.00001 0.00002 0.00005 0.00007 2.07596 R47 2.07575 -0.00001 0.00002 -0.00003 -0.00001 2.07574 R48 2.06258 -0.00001 0.00008 -0.00004 0.00004 2.06262 A1 1.93864 -0.00004 -0.00028 -0.00049 -0.00075 1.93788 A2 1.91447 -0.00001 0.00010 0.00014 0.00023 1.91470 A3 1.94173 0.00001 -0.00012 -0.00023 -0.00035 1.94138 A4 1.92601 0.00005 -0.00004 0.00062 0.00059 1.92659 A5 1.88904 0.00001 0.00060 -0.00008 0.00051 1.88954 A6 1.85203 -0.00001 -0.00026 0.00007 -0.00019 1.85184 A7 2.19539 -0.00003 -0.00004 -0.00009 -0.00013 2.19527 A8 2.05817 0.00003 0.00003 0.00016 0.00019 2.05837 A9 2.02435 0.00000 0.00005 -0.00004 0.00002 2.02436 A10 2.11348 -0.00001 -0.00004 0.00001 -0.00003 2.11344 A11 2.09727 0.00002 -0.00004 0.00009 0.00005 2.09732 A12 2.07232 0.00000 0.00007 -0.00010 -0.00003 2.07229 A13 2.12886 -0.00001 0.00005 -0.00005 0.00000 2.12886 A14 2.06961 -0.00001 -0.00022 0.00000 -0.00021 2.06940 A15 2.08379 0.00002 0.00017 0.00004 0.00022 2.08401 A16 2.03019 0.00001 0.00006 0.00006 0.00013 2.03032 A17 2.19947 0.00000 0.00006 -0.00004 0.00002 2.19949 A18 2.05330 -0.00001 -0.00013 -0.00001 -0.00014 2.05316 A19 2.10837 -0.00002 -0.00014 -0.00007 -0.00021 2.10817 A20 2.21349 0.00002 -0.00002 0.00017 0.00016 2.21365 A21 1.96036 -0.00001 0.00016 -0.00013 0.00003 1.96038 A22 2.15500 0.00003 0.00001 0.00007 0.00007 2.15507 A23 2.24094 -0.00002 0.00005 -0.00004 0.00001 2.24095 A24 1.88532 -0.00001 -0.00006 -0.00009 -0.00014 1.88517 A25 1.87531 -0.00001 0.00004 -0.00005 -0.00001 1.87530 A26 1.95014 0.00003 0.00050 0.00021 0.00071 1.95084 A27 1.70261 -0.00005 -0.00030 -0.00052 -0.00081 1.70180 A28 1.91251 -0.00001 -0.00025 0.00001 -0.00021 1.91230 A29 2.07462 0.00004 0.00021 0.00016 0.00037 2.07499 A30 1.93769 0.00000 -0.00014 0.00015 -0.00002 1.93767 A31 1.83672 0.00001 -0.00006 -0.00020 -0.00025 1.83646 A32 1.94909 -0.00001 -0.00008 -0.00011 -0.00019 1.94890 A33 1.88108 -0.00003 -0.00037 0.00059 0.00022 1.88130 A34 1.98463 -0.00005 0.00048 -0.00029 0.00018 1.98481 A35 1.92995 0.00000 -0.00024 -0.00002 -0.00026 1.92968 A36 1.88034 0.00007 0.00022 0.00008 0.00030 1.88064 A37 1.96259 0.00000 -0.00028 -0.00027 -0.00057 1.96202 A38 1.89682 -0.00004 -0.00009 0.00056 0.00047 1.89730 A39 1.86602 0.00008 0.00016 -0.00007 0.00008 1.86611 A40 1.85566 0.00000 -0.00018 -0.00042 -0.00060 1.85507 A41 1.95900 -0.00006 0.00000 -0.00007 -0.00004 1.95896 A42 1.92355 0.00001 0.00040 0.00032 0.00070 1.92425 A43 2.05948 0.00005 0.00121 -0.00052 0.00078 2.06026 A44 1.96974 -0.00004 0.00073 -0.00087 -0.00014 1.96959 A45 1.96732 -0.00003 0.00066 -0.00030 0.00038 1.96769 A46 1.94974 -0.00006 0.00031 -0.00092 -0.00048 1.94926 A47 1.86559 -0.00001 0.00005 -0.00012 -0.00010 1.86549 A48 1.95895 0.00003 -0.00007 0.00032 0.00021 1.95916 A49 1.90499 0.00003 0.00004 0.00002 0.00002 1.90501 A50 1.91425 0.00003 -0.00023 0.00082 0.00057 1.91482 A51 1.86721 -0.00002 -0.00012 -0.00012 -0.00023 1.86698 A52 1.98105 0.00003 0.00021 -0.00029 0.00005 1.98110 A53 1.88898 0.00000 -0.00003 0.00021 0.00014 1.88912 A54 1.90363 -0.00002 -0.00043 0.00000 -0.00046 1.90318 A55 1.92928 -0.00003 0.00011 -0.00022 -0.00015 1.92914 A56 1.88623 -0.00001 0.00005 0.00011 0.00012 1.88635 A57 1.87154 0.00002 0.00007 0.00021 0.00030 1.87184 A58 1.91533 0.00001 0.00018 0.00003 0.00021 1.91554 A59 1.97981 -0.00002 0.00007 -0.00016 -0.00009 1.97972 A60 1.92521 -0.00002 0.00017 -0.00023 -0.00006 1.92515 A61 1.88120 0.00001 -0.00018 0.00016 -0.00002 1.88118 A62 1.87833 0.00002 -0.00014 0.00024 0.00010 1.87843 A63 1.88065 0.00001 -0.00013 0.00000 -0.00013 1.88052 A64 1.91912 -0.00003 -0.00036 -0.00066 -0.00101 1.91811 A65 1.94153 0.00004 0.00011 0.00040 0.00052 1.94205 A66 1.90799 0.00000 0.00036 0.00011 0.00046 1.90845 A67 1.91031 0.00001 -0.00014 0.00007 -0.00007 1.91024 A68 1.91882 -0.00002 0.00001 0.00000 0.00001 1.91883 A69 1.86537 0.00000 0.00004 0.00009 0.00013 1.86550 A70 1.93150 -0.00001 -0.00175 -0.00067 -0.00239 1.92911 A71 1.89501 -0.00010 -0.00059 -0.00018 -0.00079 1.89422 A72 1.95537 0.00001 -0.00035 0.00035 0.00000 1.95537 A73 1.89950 0.00013 0.00153 0.00089 0.00241 1.90191 A74 1.88712 -0.00007 0.00049 -0.00075 -0.00027 1.88685 A75 1.89434 0.00004 0.00076 0.00042 0.00119 1.89553 A76 2.02170 -0.00005 -0.00091 -0.00094 -0.00182 2.01988 A77 2.14689 -0.00001 0.00021 0.00041 0.00060 2.14749 A78 2.11459 0.00006 0.00071 0.00053 0.00122 2.11581 A79 1.98674 -0.00002 -0.00091 -0.00042 -0.00131 1.98543 A80 1.97348 -0.00005 0.00019 -0.00021 -0.00003 1.97345 A81 1.83341 0.00005 -0.00030 0.00015 -0.00015 1.83325 A82 1.89095 0.00007 0.00068 0.00032 0.00101 1.89197 A83 1.90730 -0.00003 0.00011 0.00021 0.00031 1.90761 A84 1.86690 -0.00002 0.00025 -0.00003 0.00023 1.86712 A85 1.82915 0.00000 -0.00022 -0.00044 -0.00065 1.82850 A86 1.87394 0.00004 -0.00035 0.00074 0.00039 1.87433 A87 2.05667 -0.00002 -0.00006 -0.00002 -0.00008 2.05659 A88 1.94831 0.00002 -0.00001 0.00011 0.00010 1.94841 A89 1.94741 0.00000 -0.00008 0.00003 -0.00004 1.94737 A90 1.84732 0.00000 0.00008 0.00003 0.00011 1.84743 A91 1.90444 -0.00002 0.00020 -0.00018 0.00002 1.90446 A92 1.90760 -0.00001 -0.00013 -0.00009 -0.00022 1.90738 A93 1.90754 0.00001 -0.00008 0.00012 0.00003 1.90757 D1 2.97844 -0.00001 -0.00125 -0.00034 -0.00160 2.97684 D2 -0.27814 -0.00001 -0.00072 0.00004 -0.00069 -0.27883 D3 -1.17088 0.00001 -0.00141 0.00021 -0.00120 -1.17209 D4 1.85573 0.00002 -0.00088 0.00059 -0.00029 1.85544 D5 0.87282 0.00000 -0.00174 0.00025 -0.00150 0.87132 D6 -2.38375 0.00001 -0.00121 0.00063 -0.00059 -2.38434 D7 0.83601 0.00000 0.00111 0.00106 0.00217 0.83818 D8 2.88554 -0.00002 0.00067 0.00074 0.00140 2.88695 D9 -1.32162 0.00002 0.00118 0.00137 0.00252 -1.31910 D10 -1.29115 0.00001 0.00119 0.00079 0.00199 -1.28916 D11 0.75839 -0.00001 0.00075 0.00046 0.00121 0.75961 D12 2.83441 0.00003 0.00126 0.00110 0.00234 2.83675 D13 2.97246 -0.00001 0.00118 0.00041 0.00160 2.97406 D14 -1.26119 -0.00003 0.00074 0.00009 0.00083 -1.26036 D15 0.81483 0.00001 0.00125 0.00072 0.00195 0.81678 D16 3.00883 0.00002 0.00023 0.00070 0.00092 3.00976 D17 -0.11544 0.00001 0.00051 0.00057 0.00108 -0.11437 D18 -0.01975 0.00001 -0.00029 0.00031 0.00002 -0.01973 D19 3.13916 0.00000 -0.00001 0.00018 0.00017 3.13933 D20 -2.93376 -0.00001 -0.00020 -0.00043 -0.00063 -2.93439 D21 0.13275 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-0.00011 0.00071 0.00060 3.08074 D40 2.97431 -0.00002 -0.00020 -0.00066 -0.00086 2.97345 D41 -0.10542 0.00000 -0.00014 0.00014 0.00000 -0.10542 D42 2.80015 -0.00003 -0.00055 -0.00161 -0.00216 2.79800 D43 -0.29426 -0.00002 -0.00051 -0.00099 -0.00150 -0.29576 D44 -0.49946 0.00001 0.00083 0.00137 0.00221 -0.49725 D45 1.59891 0.00000 0.00086 0.00148 0.00237 1.60128 D46 -2.65520 -0.00001 0.00072 0.00146 0.00218 -2.65302 D47 2.57629 -0.00001 0.00077 0.00052 0.00129 2.57758 D48 -1.60853 -0.00001 0.00079 0.00063 0.00145 -1.60708 D49 0.42055 -0.00002 0.00066 0.00060 0.00126 0.42181 D50 0.95387 0.00001 -0.00034 -0.00011 -0.00046 0.95341 D51 -1.20737 0.00007 -0.00084 0.00044 -0.00040 -1.20777 D52 3.01382 0.00001 -0.00083 0.00004 -0.00078 3.01304 D53 -1.16820 -0.00001 -0.00083 -0.00034 -0.00119 -1.16938 D54 2.95375 0.00005 -0.00133 0.00021 -0.00113 2.95262 D55 0.89176 -0.00001 -0.00132 -0.00019 -0.00151 0.89025 D56 2.86158 -0.00003 -0.00057 -0.00071 -0.00129 2.86029 D57 0.70034 0.00002 -0.00107 -0.00016 -0.00123 0.69911 D58 -1.36165 -0.00004 -0.00106 -0.00056 -0.00162 -1.36326 D59 -1.62928 0.00000 0.00300 0.00029 0.00328 -1.62601 D60 0.51920 -0.00001 0.00326 -0.00004 0.00322 0.52242 D61 2.54990 0.00000 0.00310 0.00033 0.00342 2.55331 D62 0.44715 0.00000 0.00320 0.00037 0.00358 0.45073 D63 2.59564 -0.00002 0.00347 0.00004 0.00352 2.59916 D64 -1.65685 0.00000 0.00331 0.00041 0.00371 -1.65314 D65 2.77340 0.00004 0.00316 0.00072 0.00389 2.77728 D66 -1.36131 0.00003 0.00343 0.00039 0.00383 -1.35747 D67 0.66939 0.00004 0.00327 0.00076 0.00402 0.67342 D68 1.49796 -0.00004 -0.00145 -0.00126 -0.00272 1.49524 D69 -2.61749 -0.00001 -0.00110 -0.00133 -0.00243 -2.61991 D70 -0.58783 -0.00003 -0.00088 -0.00138 -0.00226 -0.59009 D71 -0.50459 -0.00002 -0.00139 -0.00092 -0.00231 -0.50690 D72 1.66316 0.00001 -0.00103 -0.00099 -0.00202 1.66114 D73 -2.59037 0.00000 -0.00082 -0.00105 -0.00186 -2.59223 D74 -2.74640 -0.00003 -0.00108 -0.00123 -0.00233 -2.74873 D75 -0.57866 -0.00001 -0.00072 -0.00130 -0.00204 -0.58070 D76 1.45100 -0.00002 -0.00051 -0.00136 -0.00188 1.44912 D77 -1.21175 -0.00005 -0.00063 -0.00126 -0.00188 -1.21363 D78 2.99762 -0.00001 -0.00025 -0.00153 -0.00177 2.99585 D79 0.89316 0.00001 -0.00063 -0.00160 -0.00221 0.89095 D80 0.92676 -0.00009 -0.00049 -0.00171 -0.00219 0.92457 D81 -1.14706 -0.00004 -0.00011 -0.00197 -0.00207 -1.14913 D82 3.03167 -0.00002 -0.00049 -0.00205 -0.00251 3.02916 D83 3.04473 -0.00003 -0.00004 -0.00183 -0.00187 3.04286 D84 0.97091 0.00002 0.00034 -0.00210 -0.00175 0.96916 D85 -1.13354 0.00003 -0.00004 -0.00217 -0.00220 -1.13574 D86 -0.97522 -0.00004 0.00046 -0.00018 0.00027 -0.97495 D87 1.14394 -0.00003 0.00010 -0.00027 -0.00016 1.14377 D88 -3.08328 0.00000 0.00044 0.00015 0.00060 -3.08268 D89 -3.05057 -0.00002 0.00027 0.00035 0.00061 -3.04996 D90 -0.93141 0.00000 -0.00009 0.00027 0.00018 -0.93124 D91 1.12456 0.00002 0.00025 0.00069 0.00094 1.12549 D92 1.08721 -0.00004 0.00009 0.00052 0.00061 1.08782 D93 -3.07682 -0.00002 -0.00026 0.00044 0.00018 -3.07664 D94 -1.02085 0.00000 0.00008 0.00086 0.00094 -1.01991 D95 -3.00804 -0.00001 0.00014 -0.00124 -0.00110 -3.00915 D96 -1.00912 -0.00001 -0.00027 -0.00116 -0.00142 -1.01055 D97 1.16944 -0.00002 0.00033 -0.00149 -0.00117 1.16827 D98 2.28708 0.00007 -0.00046 0.00293 0.00252 2.28960 D99 -1.65156 0.00003 0.00295 0.00088 0.00382 -1.64774 D100 0.12724 0.00005 -0.00022 0.00337 0.00320 0.13044 D101 2.47179 0.00002 0.00319 0.00132 0.00449 2.47628 D102 -1.93750 0.00007 -0.00026 0.00373 0.00351 -1.93399 D103 0.40705 0.00004 0.00315 0.00168 0.00480 0.41185 D104 -0.88589 -0.00002 0.00270 -0.00333 -0.00067 -0.88656 D105 -2.96865 -0.00002 0.00244 -0.00275 -0.00035 -2.96899 D106 1.27256 0.00000 0.00259 -0.00271 -0.00013 1.27243 D107 3.05171 0.00002 -0.00069 -0.00103 -0.00174 3.04997 D108 0.96896 0.00002 -0.00096 -0.00046 -0.00142 0.96754 D109 -1.07303 0.00004 -0.00081 -0.00041 -0.00120 -1.07423 D110 2.93928 0.00000 -0.00333 0.00158 -0.00177 2.93751 D111 -1.23881 0.00001 -0.00339 0.00169 -0.00171 -1.24052 D112 0.87271 -0.00001 -0.00338 0.00141 -0.00199 0.87072 D113 -0.95650 0.00000 0.00008 -0.00044 -0.00034 -0.95684 D114 1.14860 0.00001 0.00003 -0.00033 -0.00028 1.14832 D115 -3.02306 -0.00001 0.00003 -0.00061 -0.00056 -3.02362 D116 0.56125 0.00002 -0.00436 0.00130 -0.00305 0.55820 D117 -1.56493 0.00001 -0.00456 0.00140 -0.00316 -1.56809 D118 2.67506 0.00001 -0.00473 0.00120 -0.00352 2.67154 D119 2.62055 0.00000 -0.00407 0.00061 -0.00346 2.61710 D120 0.49437 -0.00001 -0.00427 0.00070 -0.00356 0.49080 D121 -1.54883 -0.00001 -0.00445 0.00051 -0.00392 -1.55275 D122 -1.62221 0.00000 -0.00432 0.00094 -0.00340 -1.62561 D123 2.53479 -0.00001 -0.00452 0.00104 -0.00350 2.53128 D124 0.49159 -0.00001 -0.00470 0.00084 -0.00386 0.48773 D125 1.09421 0.00009 0.00263 0.00202 0.00467 1.09888 D126 -0.98954 -0.00001 0.00217 0.00145 0.00363 -0.98590 D127 -3.08144 -0.00001 0.00183 0.00083 0.00267 -3.07877 D128 -1.04351 0.00005 0.00281 0.00190 0.00472 -1.03878 D129 -3.12726 -0.00004 0.00236 0.00133 0.00369 -3.12357 D130 1.06402 -0.00004 0.00202 0.00071 0.00273 1.06675 D131 -3.08744 0.00006 0.00285 0.00175 0.00460 -3.08284 D132 1.11199 -0.00004 0.00239 0.00118 0.00357 1.11556 D133 -0.97991 -0.00004 0.00205 0.00056 0.00261 -0.97731 D134 -0.91502 -0.00008 -0.00538 -0.00323 -0.00861 -0.92362 D135 2.22748 0.00000 -0.00785 -0.00186 -0.00972 2.21776 D136 1.16603 -0.00012 -0.00623 -0.00330 -0.00952 1.15651 D137 -1.97467 -0.00004 -0.00870 -0.00194 -0.01063 -1.98529 D138 -3.06263 -0.00004 -0.00418 -0.00273 -0.00692 -3.06955 D139 0.07986 0.00004 -0.00665 -0.00137 -0.00803 0.07183 D140 0.60674 0.00003 0.00480 0.00250 0.00730 0.61404 D141 -1.60482 0.00006 0.00468 0.00283 0.00750 -1.59732 D142 2.65011 0.00006 0.00392 0.00258 0.00651 2.65662 D143 -2.53573 -0.00005 0.00722 0.00116 0.00839 -2.52734 D144 1.53589 -0.00002 0.00710 0.00150 0.00859 1.54448 D145 -0.49236 -0.00002 0.00635 0.00124 0.00759 -0.48477 D146 0.56287 0.00002 0.00089 0.00152 0.00241 0.56528 D147 -1.57515 0.00003 0.00209 0.00182 0.00389 -1.57126 D148 2.66453 -0.00002 0.00108 0.00134 0.00241 2.66694 D149 -1.06379 -0.00007 -0.00026 -0.00565 -0.00591 -1.06971 D150 1.07231 -0.00008 -0.00006 -0.00579 -0.00585 1.06646 D151 -3.13761 -0.00006 -0.00015 -0.00561 -0.00577 3.13981 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.032732 0.001800 NO RMS Displacement 0.003677 0.001200 NO Predicted change in Energy=-4.763980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003359 0.065150 -0.047645 2 6 0 0.061805 -0.000668 1.466329 3 6 0 1.227248 -0.000983 2.240855 4 6 0 1.167734 0.093037 3.639406 5 6 0 -0.050965 0.246379 4.324315 6 6 0 -1.207464 0.262474 3.537056 7 6 0 -1.135204 0.072789 2.167688 8 6 0 -2.550679 0.058848 1.620517 9 6 0 -2.503475 0.655135 0.206380 10 6 0 -1.437529 -0.192061 -0.560795 11 1 0 -1.497687 0.119652 -1.620819 12 7 0 -1.684122 -1.642460 -0.439931 13 6 0 -2.922671 -2.077173 0.198768 14 6 0 -3.133435 -1.388178 1.558610 15 1 0 -2.677442 -1.975623 2.361211 16 1 0 -4.210037 -1.348662 1.756423 17 1 0 -2.838473 -3.160426 0.353268 18 1 0 -3.803119 -1.911283 -0.442235 19 6 0 -1.401161 -2.365543 -1.664213 20 1 0 -1.397552 -3.443358 -1.465412 21 1 0 -2.137706 -2.172267 -2.470940 22 1 0 -0.409824 -2.095034 -2.045163 23 6 0 -2.192226 2.164111 0.235367 24 6 0 -3.221842 2.895494 1.120127 25 6 0 -3.127627 2.412357 2.558178 26 6 0 -3.216748 0.879787 2.759603 27 1 0 -4.265888 0.613182 2.923596 28 8 0 -2.492243 0.510893 3.963260 29 8 0 -2.991215 3.162825 3.499713 30 1 0 -4.227545 2.679714 0.736269 31 1 0 -3.071382 3.978495 1.114907 32 1 0 -1.184600 2.354197 0.616086 33 1 0 -2.227215 2.562751 -0.788061 34 8 0 -3.802822 0.486928 -0.384769 35 1 0 -3.734686 0.753560 -1.316380 36 8 0 -0.199789 0.404267 5.669337 37 6 0 0.972263 0.435036 6.465751 38 1 0 1.537730 -0.503806 6.390692 39 1 0 1.626947 1.272437 6.188795 40 1 0 0.630723 0.568938 7.493749 41 1 0 2.096434 0.089199 4.199425 42 1 0 2.201833 -0.058429 1.761731 43 1 0 0.362711 1.046892 -0.390409 44 1 0 0.668074 -0.677978 -0.503294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516531 0.000000 3 C 2.596057 1.399339 0.000000 4 C 3.866638 2.440107 1.402970 0.000000 5 C 4.376051 2.870859 2.456791 1.406358 0.000000 6 C 3.788813 2.442989 2.770807 2.383433 1.399116 7 C 2.490799 1.389291 2.364736 2.733110 2.420072 8 C 3.050560 2.617707 3.828986 4.231274 3.687040 9 C 2.587822 2.932270 4.299753 5.057608 4.810330 10 C 1.551013 2.528610 3.871278 4.950794 5.096969 11 H 2.175083 3.460777 4.727827 5.897045 6.119941 12 N 2.432573 3.062282 4.284523 5.271245 5.378936 13 C 3.634820 3.850413 5.069765 5.768814 5.537664 14 C 3.812046 3.484717 4.626589 5.002376 4.452249 15 H 4.141743 3.493527 4.377247 4.549562 3.960991 16 H 4.796481 4.488862 5.622721 5.877461 5.141606 17 H 4.317531 4.431093 5.484081 6.118285 5.928384 18 H 4.307118 4.714945 6.012721 6.736949 6.438491 19 C 3.239482 4.187266 5.267755 6.385312 6.671404 20 H 4.035127 4.751520 5.698766 6.719074 6.996313 21 H 3.932245 5.005575 6.183721 7.307110 7.508650 22 H 2.971060 4.115748 5.043313 6.292111 6.795679 23 C 3.050627 3.358898 4.516904 5.212117 4.998219 24 C 4.447073 4.392033 5.425866 5.785232 5.228680 25 C 4.701357 4.145756 4.988972 4.999843 4.156507 26 C 4.348950 3.632722 4.560040 4.540563 3.587717 27 H 5.230208 4.607533 5.569370 5.505197 4.456696 28 O 4.744899 3.608257 4.130776 3.697962 2.481968 29 O 5.580932 4.843890 5.421240 5.171071 4.222641 30 H 5.034979 5.110378 6.261365 6.650424 6.019885 31 H 5.110755 5.076819 5.965083 6.280125 5.775110 32 H 2.662991 2.796754 3.742160 4.448234 4.413501 33 H 3.429532 4.110110 5.261215 6.101445 6.019803 34 O 3.844289 4.312731 5.695047 6.407461 6.025758 35 H 4.007066 4.767145 6.151752 7.002130 6.756069 36 O 5.730633 4.230565 3.735660 2.467308 1.362410 37 C 6.595447 5.100293 4.254983 2.853665 2.380827 38 H 6.643055 5.165351 4.191703 2.839489 2.712314 39 H 6.556428 5.135382 4.167443 2.846269 2.710068 40 H 7.584195 6.080946 5.317288 3.920565 3.257922 41 H 4.734886 3.408460 2.144671 1.084490 2.156763 42 H 2.849983 2.161092 1.087508 2.148944 3.425616 43 H 1.100199 2.152999 2.961252 4.218685 4.800059 44 H 1.096222 2.169268 2.881206 4.243357 4.967621 6 7 8 9 10 6 C 0.000000 7 C 1.384331 0.000000 8 C 2.349215 1.517617 0.000000 9 C 3.595445 2.461304 1.535439 0.000000 10 C 4.129396 2.757927 2.461744 1.562862 0.000000 11 H 5.168007 3.806096 3.408629 2.153371 1.106541 12 N 4.435358 3.169079 2.809060 2.523490 1.476169 13 C 4.422674 3.419651 2.592747 2.764289 2.517187 14 C 3.216871 2.549181 1.561192 2.529922 2.966255 15 H 2.924469 2.571369 2.168817 3.405063 3.640961 16 H 3.844718 3.412369 2.180143 3.054537 3.793946 17 H 4.951054 4.080063 3.471667 3.833054 3.407249 18 H 5.224691 4.226820 3.115280 2.948945 2.926738 19 C 5.830711 4.549688 4.241287 3.720042 2.437802 20 H 6.228484 5.062759 4.808130 4.562412 3.375036 21 H 6.548994 5.249967 4.678509 3.911014 2.839035 22 H 6.111893 4.793093 4.760219 4.125076 2.623134 23 C 3.935369 3.037234 2.545440 1.541014 2.599036 24 C 4.102689 3.663210 2.957603 2.523925 3.942368 25 C 3.044211 3.097710 2.598284 3.001391 4.400842 26 C 2.241145 2.309640 1.554061 2.660485 3.916570 27 H 3.138994 3.265671 2.224239 3.239000 4.559496 28 O 1.376233 2.292939 2.386672 3.759665 4.698259 29 O 3.405172 3.842837 3.655150 4.168026 5.491532 30 H 4.775808 4.290407 3.234611 2.711479 4.208759 31 H 4.811424 4.484604 3.986277 3.491799 4.782362 32 H 3.592756 2.759481 2.853714 2.189544 2.816461 33 H 5.003779 4.016074 3.489328 2.168924 2.874759 34 O 4.708181 3.715202 2.402558 1.437377 2.467107 35 H 5.493983 4.399941 3.241892 1.960706 2.596543 36 O 2.362655 3.639564 4.694565 5.934122 6.379824 37 C 3.654894 4.800624 6.002411 7.163025 7.454710 38 H 4.033177 5.030984 6.307633 7.477981 7.567861 39 H 4.010690 5.023737 6.308290 7.295939 7.555973 40 H 4.373588 5.633080 6.698982 7.933245 8.350597 41 H 3.374092 3.817291 5.314823 6.117504 5.935293 42 H 3.857209 3.364199 4.756056 5.006817 4.319369 43 H 4.301830 3.120334 3.675310 2.953752 2.192009 44 H 4.552638 3.309018 3.926049 3.512769 2.161709 11 12 13 14 15 11 H 0.000000 12 N 2.129388 0.000000 13 C 3.188654 1.459766 0.000000 14 C 3.880463 2.481801 1.538930 0.000000 15 H 4.651727 2.990666 2.178672 1.094162 0.000000 16 H 4.573680 3.360140 2.148099 1.095337 1.762866 17 H 4.056308 2.065408 1.097449 2.163496 2.336990 18 H 3.290710 2.135983 1.101633 2.173821 3.021689 19 C 2.487448 1.449752 2.422570 3.787163 4.240869 20 H 3.567803 2.092120 2.638550 4.047440 4.293648 21 H 2.526900 2.147424 2.784341 4.224163 4.866176 22 H 2.503667 2.098911 3.368968 4.572186 4.957064 23 C 2.847389 3.899254 4.303880 3.905842 4.678894 24 C 4.265067 5.038988 5.066145 4.306963 5.056130 25 C 5.037580 5.245370 5.075894 3.929787 4.415408 26 C 4.766663 4.352895 3.922750 2.567681 2.933076 27 H 5.343988 4.802786 4.057946 2.674149 3.088907 28 O 5.685433 4.967704 4.588545 3.130485 2.963717 29 O 6.140958 6.349807 6.193425 4.949720 5.272408 30 H 4.422884 5.151081 4.961812 4.291976 5.168696 31 H 4.985116 5.994760 6.126381 5.385341 6.095899 32 H 3.177256 4.163888 4.778294 4.323388 4.901162 33 H 2.682244 4.254403 4.794412 4.683795 5.542334 34 O 2.641279 3.004368 2.773048 2.782233 3.856299 35 H 2.344928 3.273208 3.311811 3.635122 4.700094 36 O 7.410258 6.611769 6.595358 5.358844 4.769312 37 C 8.461249 7.685104 7.794664 6.652886 5.998239 38 H 8.589922 7.637688 7.791699 6.778710 6.014203 39 H 8.490130 7.962399 8.234035 7.153930 6.612719 40 H 9.370557 8.555236 8.534943 7.295550 6.615262 41 H 6.840604 6.230158 6.774203 6.042191 5.516557 42 H 5.015955 4.738894 5.725270 5.502233 5.276583 43 H 2.415526 3.380029 4.571723 4.685219 5.094069 44 H 2.564293 2.543042 3.917153 4.382613 4.591486 16 17 18 19 20 16 H 0.000000 17 H 2.670678 0.000000 18 H 2.305693 1.767407 0.000000 19 C 4.541429 2.601525 2.732944 0.000000 20 H 4.762147 2.337499 3.030000 1.096002 0.000000 21 H 4.779485 3.073058 2.637680 1.109352 1.781737 22 H 5.426854 3.575733 3.757338 1.095923 1.769094 23 C 4.327210 5.364907 4.434293 4.975134 5.913364 24 C 4.403892 6.116307 5.087629 6.224624 7.084780 25 C 3.994958 6.000095 5.305905 6.605876 7.312444 26 C 2.637988 4.717717 4.287851 5.779159 6.312671 27 H 2.283472 4.783745 4.232717 6.174743 6.629198 28 O 3.358406 5.160474 5.195548 6.413485 6.804773 29 O 4.987796 7.064485 6.476474 7.730282 8.416287 30 H 4.155578 6.015267 4.758808 6.261420 7.095652 31 H 5.485133 7.183211 6.135928 7.124603 8.033907 32 H 4.915772 5.763283 5.115760 5.246200 6.163573 33 H 5.070023 5.867795 4.756054 5.073273 6.100861 34 O 2.849547 3.844198 2.398899 3.942276 4.732892 35 H 3.753320 4.348586 2.805387 3.910899 4.806093 36 O 5.870754 6.923169 7.463047 7.930706 8.194114 37 C 7.226036 8.050559 8.719505 8.920354 9.141188 38 H 7.431491 7.915760 8.786043 8.774089 8.886800 39 H 7.783731 8.581586 9.142880 9.169191 9.485420 40 H 7.747713 8.770971 9.422860 9.828937 10.023921 41 H 6.914281 7.050268 7.768633 7.255424 7.535069 42 H 6.540398 6.083653 6.659578 5.481007 5.901506 43 H 5.590849 5.338741 5.109562 4.047041 4.941306 44 H 5.417758 4.380880 4.638570 2.911588 3.583268 21 22 23 24 25 21 H 0.000000 22 H 1.781243 0.000000 23 C 5.111873 5.149572 0.000000 24 C 6.305024 6.544607 1.542022 0.000000 25 C 6.876826 6.992408 2.516356 1.519963 0.000000 26 C 6.151256 6.309846 3.011794 2.598266 1.548317 27 H 6.433421 6.847790 3.732563 3.090547 2.160139 28 O 6.980256 6.872297 4.089050 3.781805 2.448170 29 O 8.052352 8.065625 3.505961 2.405636 1.211734 30 H 6.180237 6.716366 2.158535 1.097883 2.144913 31 H 7.180663 7.345589 2.199657 1.093414 2.130488 32 H 5.561207 5.241964 1.093796 2.167352 2.747809 33 H 5.025982 5.155403 1.098883 2.177426 3.468526 34 O 3.767763 4.575573 2.406560 2.898869 3.581075 35 H 3.527580 4.438504 2.603220 3.284427 4.258206 36 O 8.755465 8.111975 6.049371 6.002860 4.720590 37 C 9.815008 8.985938 7.198707 7.226346 5.999002 38 H 9.737613 8.802762 7.675831 7.873222 6.705053 39 H 10.051348 9.126136 7.129128 7.199755 6.089891 40 H 10.699226 9.958430 7.949700 7.802447 6.471727 41 H 8.218025 7.074396 6.197711 6.755844 5.948241 42 H 6.419923 5.045885 5.155311 6.209152 5.928090 43 H 4.576427 3.634106 2.857880 4.306747 4.768764 44 H 3.738573 2.355265 4.099318 5.525997 5.773224 26 27 28 29 30 26 C 0.000000 27 H 1.094836 0.000000 28 O 1.452508 2.058442 0.000000 29 O 2.410579 2.908158 2.737991 0.000000 30 H 2.890559 3.009389 4.257761 3.065702 0.000000 31 H 3.511146 4.002940 4.524685 2.521714 1.779582 32 H 3.301240 4.224935 4.038722 3.497577 3.062665 33 H 4.049379 4.661910 5.182221 4.396452 2.517654 34 O 3.222561 3.343000 4.541315 4.786265 2.499085 35 H 4.110697 4.275427 5.429286 5.436180 2.857682 36 O 4.218378 4.910795 2.859618 4.484303 6.762813 37 C 5.610807 6.325886 4.274461 5.652201 8.056274 38 H 6.140375 6.852037 4.812767 6.504867 8.680190 39 H 5.947681 6.769169 4.743488 5.668523 8.123149 40 H 6.108338 6.698139 4.713877 5.983228 8.586133 41 H 5.561297 6.510103 4.614061 5.985060 7.661392 42 H 5.589009 6.605483 5.215861 6.353330 7.062995 43 H 4.771062 5.709173 5.233784 5.555091 5.000596 44 H 5.307068 6.144481 5.599207 6.645767 6.064462 31 32 33 34 35 31 H 0.000000 32 H 2.539116 0.000000 33 H 2.517585 1.761297 0.000000 34 O 3.869764 3.368010 2.637086 0.000000 35 H 4.092839 3.577625 2.413455 0.971408 0.000000 36 O 6.462506 5.505219 7.104048 7.045628 7.836947 37 C 7.585426 6.523329 8.208631 8.350674 9.100461 38 H 8.316780 6.994665 8.666780 8.683888 9.422224 39 H 7.425724 6.334831 8.074403 8.562193 9.238181 40 H 8.125286 7.333812 8.985070 9.040691 9.834086 41 H 7.165695 5.360571 7.048930 7.481593 8.054032 42 H 6.672475 4.312911 5.743561 6.400059 6.736197 43 H 4.759544 2.261913 3.027156 4.203006 4.210954 44 H 6.187474 3.725520 4.355011 4.621684 4.700501 36 37 38 39 40 36 O 0.000000 37 C 1.417367 0.000000 38 H 2.089001 1.098550 0.000000 39 H 2.088186 1.098433 1.789906 0.000000 40 H 2.011305 1.091494 1.786107 1.786136 0.000000 41 H 2.744549 2.553351 2.337831 2.361792 3.637448 42 H 4.609909 4.887039 4.697517 4.658389 5.976454 43 H 6.119632 6.910344 7.054691 6.703363 7.903178 44 H 6.326596 7.063917 6.950804 7.036164 8.093756 41 42 43 44 41 H 0.000000 42 H 2.444433 0.000000 43 H 4.998954 3.039048 0.000000 44 H 4.974368 2.804745 1.755325 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.191322 -1.520347 -1.579624 2 6 0 0.181428 -1.414030 -0.943920 3 6 0 1.315857 -2.141821 -1.320137 4 6 0 2.575013 -1.855769 -0.771481 5 6 0 2.769764 -0.797672 0.134250 6 6 0 1.630618 -0.066910 0.489018 7 6 0 0.381822 -0.424604 0.010547 8 6 0 -0.644254 0.499666 0.639876 9 6 0 -1.772537 0.698979 -0.382290 10 6 0 -2.248929 -0.742381 -0.753866 11 1 0 -3.159731 -0.619003 -1.370025 12 7 0 -2.546409 -1.557701 0.440216 13 6 0 -2.528138 -0.899161 1.742870 14 6 0 -1.231599 -0.098261 1.957004 15 1 0 -0.464519 -0.726424 2.419811 16 1 0 -1.447544 0.717916 2.654849 17 1 0 -2.591974 -1.690214 2.500865 18 1 0 -3.399658 -0.241625 1.890158 19 6 0 -3.701082 -2.416120 0.262368 20 1 0 -3.753951 -3.140590 1.083079 21 1 0 -4.662252 -1.862820 0.236392 22 1 0 -3.615021 -2.980266 -0.673249 23 6 0 -1.303054 1.528203 -1.593363 24 6 0 -0.732129 2.878521 -1.115328 25 6 0 0.495147 2.660422 -0.245549 26 6 0 0.311436 1.686744 0.944193 27 1 0 0.008961 2.266875 1.822044 28 8 0 1.587965 1.070922 1.262023 29 8 0 1.557733 3.204296 -0.453902 30 1 0 -1.501331 3.393101 -0.524667 31 1 0 -0.445933 3.522051 -1.951699 32 1 0 -0.541529 0.994042 -2.168812 33 1 0 -2.152609 1.698678 -2.269187 34 8 0 -2.828229 1.428313 0.265505 35 1 0 -3.585000 1.445854 -0.343284 36 8 0 3.961069 -0.410838 0.670265 37 6 0 5.124441 -1.118968 0.277778 38 1 0 5.064989 -2.180526 0.554132 39 1 0 5.301096 -1.038025 -0.803331 40 1 0 5.952578 -0.652591 0.814474 41 1 0 3.426670 -2.445510 -1.092425 42 1 0 1.236086 -2.934017 -2.060905 43 1 0 -1.153253 -1.138286 -2.610652 44 1 0 -1.514414 -2.565209 -1.654295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4267967 0.2483854 0.1970037 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2150.6068675610 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.96D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000280 0.000038 0.000035 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) = -1054.15219390 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0092 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 -0.000006129 0.000002326 -0.000059430 2 6 -0.000063335 0.000007409 -0.000093623 3 6 0.000098251 0.000018252 -0.000042880 4 6 0.000119106 -0.000045712 0.000046782 5 6 -0.000086985 0.000179431 0.000065328 6 6 0.000161802 0.000003810 0.000056623 7 6 -0.000073459 -0.000070226 -0.000032669 8 6 -0.000025545 0.000035906 -0.000211200 9 6 -0.000136016 0.000020072 -0.000027079 10 6 0.000151316 0.000170192 -0.000008215 11 1 -0.000011272 -0.000010020 0.000024887 12 7 0.000063460 -0.000130123 0.000190092 13 6 -0.000055199 0.000080142 -0.000017861 14 6 -0.000001189 -0.000051734 0.000034360 15 1 -0.000007065 0.000019649 -0.000000673 16 1 0.000014776 -0.000007775 -0.000003611 17 1 0.000002737 0.000002500 -0.000023662 18 1 -0.000021683 0.000008800 -0.000005669 19 6 0.000016365 -0.000081872 -0.000139914 20 1 -0.000003674 0.000017991 0.000001635 21 1 0.000012508 0.000006345 0.000018786 22 1 -0.000005637 -0.000008016 0.000008432 23 6 0.000079387 0.000004876 0.000032973 24 6 -0.000128855 0.000100742 -0.000035181 25 6 0.000120678 -0.000088076 -0.000021593 26 6 0.000014808 0.000000569 0.000361557 27 1 -0.000015349 -0.000022228 -0.000031391 28 8 -0.000216324 0.000078921 -0.000192436 29 8 -0.000013860 0.000024753 -0.000004314 30 1 0.000035021 -0.000028944 -0.000037641 31 1 0.000018934 -0.000013730 0.000005776 32 1 0.000012783 0.000022531 0.000007372 33 1 -0.000029062 -0.000026022 0.000019118 34 8 -0.000001589 -0.000099468 0.000113482 35 1 0.000026533 0.000013813 -0.000021231 36 8 -0.000006585 -0.000232131 0.000012112 37 6 -0.000013531 0.000130114 -0.000003142 38 1 -0.000000461 -0.000002986 0.000023852 39 1 0.000013515 -0.000030513 -0.000024012 40 1 -0.000005812 0.000019886 -0.000020876 41 1 -0.000015188 -0.000001712 0.000004142 42 1 -0.000001497 0.000006641 0.000015695 43 1 0.000001585 -0.000018967 0.000008447 44 1 -0.000018265 -0.000005413 0.000006849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361557 RMS 0.000074820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195913 RMS 0.000029933 Search for a local minimum. Step number 23 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 19 20 21 22 23 DE= -6.65D-06 DEPred=-4.76D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.0272D+00 1.2543D-01 Trust test= 1.40D+00 RLast= 4.18D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 0 0 -1 0 -1 0 0 -1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00246 0.00324 0.00382 0.00569 0.00667 Eigenvalues --- 0.00933 0.00980 0.01367 0.01484 0.01797 Eigenvalues --- 0.01827 0.01895 0.02110 0.02308 0.02437 Eigenvalues --- 0.02625 0.02720 0.02774 0.02798 0.02825 Eigenvalues --- 0.03068 0.03274 0.03648 0.04149 0.04349 Eigenvalues --- 0.04387 0.04487 0.04830 0.04912 0.04952 Eigenvalues --- 0.05274 0.05329 0.05658 0.05799 0.05918 Eigenvalues --- 0.06334 0.06485 0.06983 0.07088 0.07509 Eigenvalues --- 0.07709 0.07749 0.07911 0.08346 0.08398 Eigenvalues --- 0.08527 0.09020 0.09200 0.09419 0.09789 Eigenvalues --- 0.10070 0.10274 0.10523 0.10665 0.11458 Eigenvalues --- 0.11848 0.13463 0.14266 0.15893 0.15985 Eigenvalues --- 0.15993 0.16004 0.16018 0.16035 0.16046 Eigenvalues --- 0.16209 0.16468 0.16705 0.17679 0.18758 Eigenvalues --- 0.19502 0.20922 0.21974 0.22615 0.23707 Eigenvalues --- 0.24152 0.24616 0.24859 0.25002 0.25157 Eigenvalues --- 0.25639 0.26855 0.27232 0.27381 0.27866 Eigenvalues --- 0.28247 0.28747 0.28917 0.29549 0.30665 Eigenvalues --- 0.31750 0.31899 0.31939 0.31960 0.31975 Eigenvalues --- 0.31990 0.31996 0.32019 0.32026 0.32062 Eigenvalues --- 0.32080 0.32096 0.32121 0.32127 0.32347 Eigenvalues --- 0.32620 0.32803 0.33262 0.33413 0.33643 Eigenvalues --- 0.34744 0.36267 0.36699 0.37600 0.43104 Eigenvalues --- 0.44385 0.45771 0.46824 0.49367 0.50489 Eigenvalues --- 0.54908 0.54975 0.55830 0.59924 0.65774 Eigenvalues --- 0.99541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.97336181D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54136 -0.58839 0.06105 0.00310 -0.01712 Iteration 1 RMS(Cart)= 0.00283417 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86583 0.00000 0.00004 0.00006 0.00009 2.86592 R2 2.93099 -0.00006 -0.00005 -0.00028 -0.00033 2.93066 R3 2.07908 -0.00002 0.00002 -0.00007 -0.00005 2.07902 R4 2.07156 -0.00001 -0.00001 0.00000 -0.00001 2.07155 R5 2.64437 0.00012 -0.00012 0.00015 0.00002 2.64439 R6 2.62538 0.00006 0.00004 0.00009 0.00013 2.62551 R7 2.65123 0.00009 0.00012 0.00005 0.00017 2.65140 R8 2.05509 -0.00001 0.00001 -0.00001 0.00000 2.05509 R9 2.65763 0.00011 -0.00017 0.00012 -0.00005 2.65758 R10 2.04939 -0.00001 -0.00001 -0.00001 -0.00002 2.04937 R11 2.64395 0.00001 0.00011 -0.00007 0.00004 2.64399 R12 2.57458 -0.00003 0.00008 -0.00005 0.00003 2.57461 R13 2.61601 0.00005 -0.00003 0.00006 0.00003 2.61603 R14 2.60070 0.00013 -0.00002 0.00022 0.00020 2.60091 R15 2.86788 0.00001 0.00016 0.00014 0.00030 2.86818 R16 2.90156 -0.00008 -0.00017 -0.00018 -0.00036 2.90120 R17 2.95022 0.00001 0.00015 -0.00006 0.00009 2.95032 R18 2.93675 0.00009 -0.00008 0.00037 0.00030 2.93704 R19 2.95338 0.00006 0.00001 0.00045 0.00046 2.95384 R20 2.91209 0.00002 -0.00003 0.00006 0.00003 2.91212 R21 2.71625 -0.00005 0.00022 -0.00025 -0.00003 2.71622 R22 2.09106 -0.00003 0.00004 -0.00002 0.00002 2.09108 R23 2.78955 0.00012 -0.00013 0.00040 0.00027 2.78982 R24 2.75856 0.00002 -0.00014 0.00017 0.00002 2.75858 R25 2.73963 0.00013 -0.00010 0.00047 0.00037 2.74000 R26 2.90816 -0.00002 -0.00013 0.00001 -0.00012 2.90804 R27 2.07388 -0.00001 -0.00006 0.00003 -0.00003 2.07385 R28 2.08178 0.00002 0.00000 -0.00003 -0.00003 2.08175 R29 2.06767 -0.00002 0.00003 -0.00008 -0.00004 2.06762 R30 2.06989 -0.00001 -0.00006 0.00008 0.00002 2.06990 R31 2.07114 -0.00002 -0.00001 -0.00006 -0.00006 2.07108 R32 2.09637 -0.00002 0.00002 -0.00005 -0.00003 2.09634 R33 2.07099 -0.00001 -0.00004 0.00001 -0.00003 2.07096 R34 2.91400 0.00000 0.00030 -0.00008 0.00022 2.91422 R35 2.06698 0.00002 0.00002 0.00003 0.00005 2.06702 R36 2.07659 -0.00003 0.00000 -0.00006 -0.00006 2.07652 R37 2.87231 0.00004 -0.00013 0.00016 0.00003 2.87234 R38 2.07470 -0.00002 -0.00007 -0.00002 -0.00009 2.07461 R39 2.06625 -0.00001 -0.00001 0.00000 -0.00002 2.06624 R40 2.92590 0.00000 -0.00016 -0.00001 -0.00017 2.92573 R41 2.28985 0.00001 -0.00001 0.00000 -0.00001 2.28984 R42 2.06894 0.00001 0.00002 0.00008 0.00009 2.06903 R43 2.74484 -0.00020 0.00003 -0.00057 -0.00055 2.74430 R44 1.83570 0.00003 -0.00001 0.00000 -0.00001 1.83568 R45 2.67844 -0.00001 -0.00003 -0.00002 -0.00005 2.67839 R46 2.07596 0.00001 0.00003 0.00002 0.00006 2.07602 R47 2.07574 -0.00001 -0.00001 -0.00002 -0.00004 2.07570 R48 2.06262 -0.00002 0.00001 -0.00002 -0.00001 2.06261 A1 1.93788 -0.00002 -0.00036 -0.00003 -0.00040 1.93748 A2 1.91470 0.00000 0.00012 0.00010 0.00022 1.91492 A3 1.94138 0.00001 -0.00017 -0.00008 -0.00026 1.94113 A4 1.92659 0.00001 0.00029 -0.00006 0.00023 1.92682 A5 1.88954 0.00000 0.00021 0.00008 0.00030 1.88984 A6 1.85184 0.00000 -0.00007 0.00000 -0.00007 1.85177 A7 2.19527 0.00000 -0.00007 -0.00015 -0.00022 2.19505 A8 2.05837 0.00000 0.00010 0.00014 0.00024 2.05861 A9 2.02436 0.00000 0.00000 0.00002 0.00003 2.02439 A10 2.11344 -0.00001 -0.00002 0.00004 0.00002 2.11346 A11 2.09732 0.00002 0.00005 0.00003 0.00007 2.09739 A12 2.07229 -0.00001 -0.00003 -0.00006 -0.00009 2.07220 A13 2.12886 -0.00002 -0.00001 -0.00006 -0.00007 2.12879 A14 2.06940 0.00002 -0.00007 0.00007 0.00000 2.06940 A15 2.08401 0.00000 0.00008 0.00000 0.00008 2.08409 A16 2.03032 0.00000 0.00008 -0.00002 0.00006 2.03037 A17 2.19949 -0.00001 0.00000 -0.00001 0.00000 2.19949 A18 2.05316 0.00001 -0.00008 0.00004 -0.00004 2.05312 A19 2.10817 0.00003 -0.00013 0.00017 0.00004 2.10821 A20 2.21365 0.00003 0.00009 0.00000 0.00010 2.21375 A21 1.96038 -0.00006 0.00002 -0.00018 -0.00016 1.96022 A22 2.15507 0.00000 0.00006 -0.00015 -0.00009 2.15499 A23 2.24095 0.00000 0.00001 0.00005 0.00005 2.24101 A24 1.88517 0.00000 -0.00010 0.00006 -0.00004 1.88513 A25 1.87530 -0.00001 -0.00015 -0.00001 -0.00016 1.87514 A26 1.95084 0.00001 0.00024 -0.00009 0.00015 1.95100 A27 1.70180 0.00000 -0.00030 0.00004 -0.00026 1.70154 A28 1.91230 0.00001 -0.00004 0.00008 0.00003 1.91233 A29 2.07499 0.00002 0.00007 0.00014 0.00021 2.07520 A30 1.93767 -0.00003 0.00017 -0.00018 0.00000 1.93767 A31 1.83646 0.00002 -0.00009 -0.00001 -0.00010 1.83636 A32 1.94890 0.00000 0.00001 0.00007 0.00008 1.94898 A33 1.88130 -0.00004 0.00013 -0.00039 -0.00026 1.88104 A34 1.98481 -0.00003 0.00009 0.00007 0.00016 1.98497 A35 1.92968 0.00001 -0.00009 0.00029 0.00020 1.92988 A36 1.88064 0.00004 -0.00005 -0.00005 -0.00010 1.88053 A37 1.96202 0.00003 -0.00039 0.00039 0.00000 1.96202 A38 1.89730 -0.00001 0.00027 0.00022 0.00049 1.89778 A39 1.86611 0.00003 0.00004 -0.00051 -0.00047 1.86564 A40 1.85507 0.00000 -0.00026 0.00007 -0.00019 1.85488 A41 1.95896 -0.00005 -0.00005 -0.00001 -0.00008 1.95888 A42 1.92425 0.00000 0.00042 -0.00013 0.00030 1.92454 A43 2.06026 -0.00003 -0.00031 -0.00034 -0.00068 2.05958 A44 1.96959 0.00001 -0.00025 -0.00023 -0.00046 1.96913 A45 1.96769 0.00000 0.00019 -0.00013 0.00007 1.96777 A46 1.94926 0.00002 -0.00079 0.00016 -0.00066 1.94860 A47 1.86549 -0.00004 0.00000 -0.00009 -0.00008 1.86541 A48 1.95916 0.00002 0.00028 0.00010 0.00039 1.95955 A49 1.90501 0.00001 0.00004 0.00010 0.00015 1.90516 A50 1.91482 -0.00001 0.00040 -0.00013 0.00027 1.91509 A51 1.86698 0.00000 0.00009 -0.00015 -0.00006 1.86692 A52 1.98110 -0.00001 -0.00024 -0.00013 -0.00040 1.98070 A53 1.88912 0.00001 0.00016 -0.00015 0.00001 1.88913 A54 1.90318 -0.00001 0.00002 0.00002 0.00005 1.90322 A55 1.92914 0.00001 -0.00008 0.00005 -0.00002 1.92912 A56 1.88635 0.00001 0.00003 0.00024 0.00027 1.88662 A57 1.87184 0.00000 0.00014 -0.00002 0.00011 1.87196 A58 1.91554 0.00000 0.00010 -0.00012 -0.00001 1.91552 A59 1.97972 -0.00002 -0.00001 -0.00014 -0.00015 1.97958 A60 1.92515 0.00000 -0.00010 0.00021 0.00011 1.92526 A61 1.88118 0.00001 0.00005 0.00003 0.00007 1.88125 A62 1.87843 0.00000 0.00009 -0.00003 0.00005 1.87849 A63 1.88052 0.00001 -0.00012 0.00006 -0.00006 1.88045 A64 1.91811 0.00000 -0.00034 -0.00009 -0.00043 1.91768 A65 1.94205 0.00001 0.00017 0.00032 0.00049 1.94254 A66 1.90845 -0.00001 0.00017 -0.00024 -0.00007 1.90839 A67 1.91024 0.00001 -0.00006 0.00008 0.00002 1.91026 A68 1.91883 -0.00002 0.00004 -0.00020 -0.00016 1.91867 A69 1.86550 0.00001 0.00004 0.00012 0.00016 1.86566 A70 1.92911 -0.00003 -0.00080 -0.00043 -0.00123 1.92788 A71 1.89422 -0.00002 -0.00025 -0.00022 -0.00047 1.89375 A72 1.95537 0.00000 0.00008 -0.00012 -0.00004 1.95533 A73 1.90191 0.00003 0.00076 0.00026 0.00102 1.90294 A74 1.88685 0.00001 -0.00011 0.00023 0.00011 1.88696 A75 1.89553 0.00002 0.00038 0.00031 0.00068 1.89621 A76 2.01988 0.00003 -0.00074 0.00030 -0.00044 2.01944 A77 2.14749 -0.00004 0.00029 -0.00030 0.00000 2.14749 A78 2.11581 0.00001 0.00045 -0.00001 0.00045 2.11626 A79 1.98543 -0.00005 -0.00036 -0.00043 -0.00080 1.98463 A80 1.97345 -0.00001 0.00011 -0.00018 -0.00008 1.97337 A81 1.83325 0.00002 -0.00009 -0.00001 -0.00010 1.83315 A82 1.89197 0.00003 0.00032 0.00007 0.00039 1.89236 A83 1.90761 0.00001 0.00001 0.00021 0.00023 1.90784 A84 1.86712 0.00000 0.00002 0.00042 0.00043 1.86756 A85 1.82850 0.00005 -0.00032 0.00027 -0.00005 1.82845 A86 1.87433 -0.00005 0.00007 -0.00035 -0.00028 1.87405 A87 2.05659 -0.00001 -0.00005 0.00001 -0.00004 2.05655 A88 1.94841 0.00002 0.00006 0.00008 0.00014 1.94855 A89 1.94737 0.00000 -0.00002 -0.00004 -0.00006 1.94731 A90 1.84743 -0.00001 0.00002 -0.00002 0.00000 1.84743 A91 1.90446 -0.00002 -0.00001 -0.00005 -0.00007 1.90439 A92 1.90738 0.00000 -0.00010 -0.00006 -0.00017 1.90721 A93 1.90757 0.00001 0.00006 0.00010 0.00016 1.90773 D1 2.97684 0.00001 -0.00062 0.00086 0.00024 2.97708 D2 -0.27883 0.00001 -0.00028 0.00106 0.00079 -0.27804 D3 -1.17209 0.00001 -0.00042 0.00083 0.00041 -1.17167 D4 1.85544 0.00000 -0.00007 0.00103 0.00096 1.85639 D5 0.87132 0.00002 -0.00053 0.00084 0.00031 0.87163 D6 -2.38434 0.00001 -0.00018 0.00104 0.00086 -2.38348 D7 0.83818 -0.00002 0.00103 -0.00081 0.00023 0.83841 D8 2.88695 0.00000 0.00066 -0.00035 0.00031 2.88725 D9 -1.31910 0.00000 0.00133 -0.00068 0.00066 -1.31844 D10 -1.28916 -0.00001 0.00093 -0.00087 0.00006 -1.28910 D11 0.75961 0.00000 0.00055 -0.00042 0.00014 0.75974 D12 2.83675 0.00001 0.00122 -0.00074 0.00049 2.83724 D13 2.97406 -0.00002 0.00073 -0.00088 -0.00015 2.97391 D14 -1.26036 0.00000 0.00036 -0.00043 -0.00007 -1.26043 D15 0.81678 0.00000 0.00102 -0.00075 0.00028 0.81706 D16 3.00976 0.00000 0.00040 0.00025 0.00066 3.01041 D17 -0.11437 0.00000 0.00044 0.00013 0.00057 -0.11379 D18 -0.01973 0.00000 0.00006 0.00005 0.00011 -0.01962 D19 3.13933 0.00000 0.00009 -0.00007 0.00002 3.13936 D20 -2.93439 0.00001 -0.00025 -0.00017 -0.00043 -2.93482 D21 0.13107 -0.00001 -0.00081 -0.00090 -0.00171 0.12937 D22 0.10429 0.00000 0.00006 -0.00001 0.00005 0.10434 D23 -3.11343 -0.00001 -0.00050 -0.00074 -0.00123 -3.11466 D24 -0.04623 -0.00001 -0.00011 -0.00010 -0.00021 -0.04644 D25 -3.14144 -0.00001 -0.00015 -0.00027 -0.00042 3.14133 D26 3.07814 0.00000 -0.00014 0.00001 -0.00013 3.07801 D27 -0.01707 0.00000 -0.00019 -0.00015 -0.00034 -0.01740 D28 0.03038 0.00001 0.00005 0.00010 0.00015 0.03053 D29 -3.08816 0.00000 -0.00021 -0.00044 -0.00065 -3.08881 D30 3.12521 0.00001 0.00009 0.00027 0.00036 3.12557 D31 0.00667 0.00000 -0.00017 -0.00027 -0.00044 0.00623 D32 0.05091 0.00000 0.00005 -0.00004 0.00001 0.05092 D33 -3.03916 0.00001 0.00042 0.00010 0.00053 -3.03864 D34 -3.11172 0.00001 0.00029 0.00045 0.00074 -3.11098 D35 0.08138 0.00002 0.00066 0.00059 0.00126 0.08264 D36 0.01401 0.00009 0.00467 0.00497 0.00964 0.02365 D37 -3.10426 0.00008 0.00440 0.00443 0.00883 -3.09543 D38 -0.12358 -0.00001 -0.00010 0.00000 -0.00011 -0.12368 D39 3.08074 0.00000 0.00035 0.00059 0.00094 3.08168 D40 2.97345 -0.00001 -0.00043 -0.00012 -0.00055 2.97290 D41 -0.10542 0.00000 0.00002 0.00048 0.00050 -0.10492 D42 2.79800 -0.00002 -0.00103 -0.00046 -0.00149 2.79651 D43 -0.29576 -0.00001 -0.00068 -0.00034 -0.00101 -0.29678 D44 -0.49725 0.00001 0.00096 0.00031 0.00126 -0.49599 D45 1.60128 0.00001 0.00095 0.00035 0.00129 1.60257 D46 -2.65302 -0.00001 0.00107 0.00013 0.00121 -2.65182 D47 2.57758 0.00000 0.00048 -0.00034 0.00014 2.57772 D48 -1.60708 0.00000 0.00047 -0.00030 0.00017 -1.60691 D49 0.42181 -0.00002 0.00059 -0.00051 0.00008 0.42189 D50 0.95341 -0.00003 0.00001 -0.00017 -0.00016 0.95325 D51 -1.20777 0.00000 -0.00004 -0.00030 -0.00034 -1.20811 D52 3.01304 -0.00003 -0.00007 -0.00004 -0.00010 3.01294 D53 -1.16938 -0.00004 -0.00016 -0.00011 -0.00027 -1.16965 D54 2.95262 -0.00001 -0.00022 -0.00024 -0.00045 2.95217 D55 0.89025 -0.00004 -0.00024 0.00003 -0.00021 0.89003 D56 2.86029 -0.00002 -0.00043 -0.00006 -0.00049 2.85981 D57 0.69911 0.00000 -0.00049 -0.00018 -0.00067 0.69844 D58 -1.36326 -0.00003 -0.00051 0.00008 -0.00043 -1.36370 D59 -1.62601 0.00000 0.00017 0.00011 0.00029 -1.62572 D60 0.52242 0.00001 0.00002 -0.00002 0.00000 0.52242 D61 2.55331 0.00001 0.00028 -0.00012 0.00016 2.55348 D62 0.45073 0.00000 0.00010 0.00010 0.00021 0.45093 D63 2.59916 0.00001 -0.00005 -0.00003 -0.00008 2.59908 D64 -1.65314 0.00000 0.00021 -0.00013 0.00008 -1.65306 D65 2.77728 0.00001 0.00031 0.00021 0.00052 2.77780 D66 -1.35747 0.00002 0.00016 0.00008 0.00024 -1.35724 D67 0.67342 0.00002 0.00042 -0.00002 0.00040 0.67382 D68 1.49524 0.00000 -0.00128 0.00033 -0.00095 1.49429 D69 -2.61991 -0.00001 -0.00105 -0.00008 -0.00113 -2.62105 D70 -0.59009 0.00000 -0.00103 0.00032 -0.00071 -0.59081 D71 -0.50690 0.00000 -0.00092 0.00025 -0.00067 -0.50757 D72 1.66114 0.00000 -0.00069 -0.00016 -0.00085 1.66028 D73 -2.59223 0.00001 -0.00068 0.00025 -0.00043 -2.59266 D74 -2.74873 0.00000 -0.00110 0.00019 -0.00091 -2.74964 D75 -0.58070 -0.00001 -0.00087 -0.00022 -0.00109 -0.58179 D76 1.44912 0.00000 -0.00085 0.00018 -0.00067 1.44845 D77 -1.21363 -0.00001 -0.00109 0.00025 -0.00085 -1.21448 D78 2.99585 -0.00001 -0.00105 -0.00028 -0.00133 2.99453 D79 0.89095 0.00002 -0.00137 -0.00015 -0.00152 0.88943 D80 0.92457 -0.00001 -0.00109 0.00037 -0.00072 0.92386 D81 -1.14913 -0.00002 -0.00104 -0.00015 -0.00119 -1.15032 D82 3.02916 0.00001 -0.00136 -0.00002 -0.00139 3.02777 D83 3.04286 0.00003 -0.00116 0.00057 -0.00059 3.04227 D84 0.96916 0.00002 -0.00111 0.00005 -0.00106 0.96809 D85 -1.13574 0.00005 -0.00143 0.00018 -0.00126 -1.13700 D86 -0.97495 -0.00002 0.00026 -0.00020 0.00006 -0.97490 D87 1.14377 0.00000 0.00006 0.00005 0.00011 1.14388 D88 -3.08268 0.00001 0.00031 0.00025 0.00056 -3.08212 D89 -3.04996 -0.00002 0.00030 -0.00029 0.00001 -3.04995 D90 -0.93124 0.00000 0.00010 -0.00004 0.00006 -0.93117 D91 1.12549 0.00001 0.00036 0.00016 0.00052 1.12601 D92 1.08782 -0.00004 0.00039 -0.00067 -0.00028 1.08754 D93 -3.07664 -0.00003 0.00019 -0.00042 -0.00023 -3.07686 D94 -1.01991 -0.00002 0.00045 -0.00022 0.00023 -1.01968 D95 -3.00915 0.00000 -0.00071 -0.00097 -0.00168 -3.01082 D96 -1.01055 0.00000 -0.00078 -0.00105 -0.00183 -1.01238 D97 1.16827 -0.00001 -0.00076 -0.00081 -0.00157 1.16670 D98 2.28960 0.00003 0.00242 0.00038 0.00279 2.29239 D99 -1.64774 0.00001 0.00208 -0.00047 0.00161 -1.64613 D100 0.13044 0.00000 0.00292 0.00026 0.00316 0.13360 D101 2.47628 -0.00003 0.00258 -0.00059 0.00199 2.47827 D102 -1.93399 0.00003 0.00300 0.00027 0.00326 -1.93073 D103 0.41185 0.00000 0.00266 -0.00058 0.00208 0.41393 D104 -0.88656 -0.00002 -0.00294 -0.00033 -0.00327 -0.88983 D105 -2.96899 -0.00002 -0.00254 -0.00049 -0.00302 -2.97201 D106 1.27243 -0.00001 -0.00281 -0.00030 -0.00311 1.26931 D107 3.04997 0.00000 -0.00242 0.00056 -0.00186 3.04811 D108 0.96754 0.00000 -0.00202 0.00040 -0.00162 0.96592 D109 -1.07423 0.00001 -0.00229 0.00059 -0.00171 -1.07594 D110 2.93751 0.00003 0.00006 0.00112 0.00119 2.93870 D111 -1.24052 0.00002 0.00019 0.00097 0.00117 -1.23935 D112 0.87072 0.00002 -0.00004 0.00110 0.00107 0.87179 D113 -0.95684 -0.00001 -0.00047 0.00021 -0.00026 -0.95710 D114 1.14832 -0.00001 -0.00034 0.00007 -0.00028 1.14804 D115 -3.02362 -0.00002 -0.00057 0.00020 -0.00038 -3.02401 D116 0.55820 0.00005 0.00120 0.00028 0.00147 0.55967 D117 -1.56809 0.00003 0.00123 0.00053 0.00175 -1.56634 D118 2.67154 0.00003 0.00109 0.00038 0.00147 2.67301 D119 2.61710 0.00002 0.00075 0.00032 0.00106 2.61816 D120 0.49080 0.00000 0.00077 0.00058 0.00135 0.49215 D121 -1.55275 0.00000 0.00064 0.00043 0.00106 -1.55169 D122 -1.62561 0.00002 0.00111 0.00013 0.00123 -1.62437 D123 2.53128 0.00000 0.00114 0.00038 0.00152 2.53280 D124 0.48773 0.00000 0.00100 0.00023 0.00123 0.48897 D125 1.09888 0.00001 0.00153 0.00035 0.00188 1.10076 D126 -0.98590 0.00000 0.00123 0.00043 0.00165 -0.98425 D127 -3.07877 0.00000 0.00088 0.00026 0.00114 -3.07763 D128 -1.03878 -0.00001 0.00158 -0.00004 0.00154 -1.03725 D129 -3.12357 -0.00002 0.00128 0.00004 0.00131 -3.12226 D130 1.06675 -0.00002 0.00093 -0.00013 0.00080 1.06755 D131 -3.08284 -0.00001 0.00155 -0.00012 0.00142 -3.08142 D132 1.11556 -0.00002 0.00125 -0.00005 0.00120 1.11676 D133 -0.97731 -0.00002 0.00090 -0.00021 0.00069 -0.97662 D134 -0.92362 -0.00002 -0.00305 -0.00062 -0.00367 -0.92730 D135 2.21776 0.00000 -0.00339 -0.00070 -0.00409 2.21367 D136 1.15651 -0.00005 -0.00337 -0.00099 -0.00436 1.15215 D137 -1.98529 -0.00003 -0.00370 -0.00107 -0.00478 -1.99007 D138 -3.06955 -0.00001 -0.00257 -0.00035 -0.00292 -3.07247 D139 0.07183 0.00002 -0.00290 -0.00043 -0.00333 0.06850 D140 0.61404 0.00000 0.00272 0.00024 0.00296 0.61701 D141 -1.59732 0.00003 0.00259 0.00075 0.00335 -1.59397 D142 2.65662 0.00000 0.00239 0.00010 0.00249 2.65911 D143 -2.52734 -0.00002 0.00305 0.00032 0.00337 -2.52398 D144 1.54448 0.00001 0.00292 0.00083 0.00376 1.54823 D145 -0.48477 -0.00002 0.00272 0.00018 0.00290 -0.48187 D146 0.56528 0.00000 0.00110 -0.00001 0.00109 0.56637 D147 -1.57126 0.00004 0.00158 0.00039 0.00197 -1.56928 D148 2.66694 -0.00001 0.00118 -0.00003 0.00116 2.66809 D149 -1.06971 -0.00005 -0.00359 -0.00398 -0.00758 -1.07728 D150 1.06646 -0.00006 -0.00358 -0.00402 -0.00760 1.05886 D151 3.13981 -0.00005 -0.00351 -0.00393 -0.00745 3.13236 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016670 0.001800 NO RMS Displacement 0.002835 0.001200 NO Predicted change in Energy=-2.035257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003093 0.064851 -0.048021 2 6 0 0.061283 -0.001683 1.465981 3 6 0 1.226767 -0.002221 2.240467 4 6 0 1.167283 0.090356 3.639205 5 6 0 -0.051454 0.242664 4.324221 6 6 0 -1.208011 0.259065 3.537015 7 6 0 -1.135805 0.070619 2.167458 8 6 0 -2.551434 0.058049 1.620210 9 6 0 -2.503592 0.655407 0.206752 10 6 0 -1.437777 -0.191976 -0.560890 11 1 0 -1.498575 0.119718 -1.620892 12 7 0 -1.684209 -1.642495 -0.439406 13 6 0 -2.924509 -2.076141 0.196636 14 6 0 -3.135379 -1.388498 1.557075 15 1 0 -2.679895 -1.976979 2.359175 16 1 0 -4.211995 -1.348311 1.754725 17 1 0 -2.842202 -3.159725 0.349720 18 1 0 -3.803883 -1.908041 -0.445239 19 6 0 -1.399141 -2.365836 -1.663277 20 1 0 -1.396611 -3.443619 -1.464477 21 1 0 -2.133983 -2.172007 -2.471401 22 1 0 -0.406935 -2.095919 -2.042334 23 6 0 -2.191753 2.164253 0.236944 24 6 0 -3.221654 2.894847 1.122230 25 6 0 -3.124670 2.410983 2.559869 26 6 0 -3.216696 0.878542 2.760301 27 1 0 -4.266365 0.613317 2.923463 28 8 0 -2.492923 0.507232 3.963307 29 8 0 -2.983678 3.160779 3.501260 30 1 0 -4.227108 2.677839 0.738550 31 1 0 -3.071821 3.977926 1.117212 32 1 0 -1.184167 2.354186 0.617918 33 1 0 -2.226891 2.563706 -0.786126 34 8 0 -3.803038 0.488332 -0.384467 35 1 0 -3.734902 0.757146 -1.315443 36 8 0 -0.200401 0.398432 5.669493 37 6 0 0.972126 0.439880 6.464679 38 1 0 1.542541 -0.496387 6.394604 39 1 0 1.622157 1.279066 6.182297 40 1 0 0.630750 0.577759 7.492198 41 1 0 2.095992 0.085995 4.199185 42 1 0 2.201391 -0.058785 1.761321 43 1 0 0.362748 1.046550 -0.390502 44 1 0 0.667810 -0.678284 -0.503647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516581 0.000000 3 C 2.595969 1.399350 0.000000 4 C 3.866733 2.440206 1.403060 0.000000 5 C 4.376196 2.870879 2.456797 1.406330 0.000000 6 C 3.789060 2.443005 2.770821 2.383469 1.399138 7 C 2.491078 1.389359 2.364823 2.733248 2.420133 8 C 3.051008 2.617947 3.829250 4.231577 3.687229 9 C 2.587883 2.931896 4.299309 5.057306 4.810083 10 C 1.550839 2.528161 3.870840 4.950439 5.096578 11 H 2.175303 3.460734 4.727838 5.897142 6.119938 12 N 2.432119 3.060965 4.283223 5.269615 5.376974 13 C 3.635184 3.850918 5.070649 5.769554 5.537893 14 C 3.812947 3.485714 4.627862 5.003516 4.452907 15 H 4.142715 3.494803 4.379015 4.551168 3.961934 16 H 4.797279 4.489731 5.623881 5.878576 5.142335 17 H 4.318772 4.432775 5.486462 6.120434 5.929687 18 H 4.306176 4.714496 6.012704 6.737118 6.438478 19 C 3.237831 4.185011 5.265101 6.382454 6.668633 20 H 4.034214 4.749734 5.696661 6.716405 6.993365 21 H 3.929809 5.003247 6.180964 7.304529 7.506533 22 H 2.968895 4.112582 5.039339 6.287913 6.791786 23 C 3.050581 3.358270 4.515971 5.211482 4.997921 24 C 4.447175 4.391551 5.425118 5.784730 5.228479 25 C 4.699823 4.143410 4.986039 4.997113 4.154420 26 C 4.349231 3.632520 4.559642 4.540152 3.587331 27 H 5.230565 4.607712 5.569549 5.505480 4.457015 28 O 4.745161 3.608268 4.130837 3.698099 2.482141 29 O 5.577004 4.838937 5.414981 5.164979 4.217891 30 H 5.033985 5.108746 6.259651 6.648934 6.018572 31 H 5.111264 5.076934 5.964992 6.280418 5.775787 32 H 2.663479 2.796511 3.741380 4.447744 4.413417 33 H 3.429564 4.109616 5.260418 6.100937 6.019586 34 O 3.844368 4.312453 5.694722 6.407216 6.025486 35 H 4.007273 4.766882 6.151365 7.001754 6.755612 36 O 5.730851 4.230612 3.735713 2.467294 1.362426 37 C 6.595069 5.100156 4.254911 2.853692 2.380792 38 H 6.647729 5.170123 4.195327 2.842061 2.715419 39 H 6.550767 5.130329 4.163659 2.843811 2.706944 40 H 7.583662 6.080734 5.317170 3.920585 3.257878 41 H 4.734917 3.408538 2.144741 1.084480 2.156780 42 H 2.849828 2.161146 1.087507 2.148969 3.425586 43 H 1.100171 2.153185 2.961156 4.219019 4.800668 44 H 1.096217 2.169125 2.880912 4.243054 4.967273 6 7 8 9 10 6 C 0.000000 7 C 1.384345 0.000000 8 C 2.349326 1.517776 0.000000 9 C 3.595312 2.461135 1.535249 0.000000 10 C 4.129050 2.757540 2.461695 1.563103 0.000000 11 H 5.167963 3.805996 3.408380 2.153440 1.106550 12 N 4.433353 3.167214 2.808193 2.523740 1.476311 13 C 4.422407 3.419383 2.592396 2.763807 2.516803 14 C 3.217044 2.549487 1.561242 2.529837 2.966360 15 H 2.924661 2.571697 2.168850 3.404918 3.640861 16 H 3.845014 3.412719 2.180230 3.054464 3.794136 17 H 4.951520 4.080574 3.471709 3.832797 3.407221 18 H 5.224293 4.226100 3.114517 2.947391 2.925186 19 C 5.828350 4.547548 4.240788 3.720851 2.437708 20 H 6.225782 5.060518 4.807348 4.562941 3.375107 21 H 6.547411 5.248309 4.678536 3.911954 2.838182 22 H 6.108748 4.790354 4.759483 4.126034 2.623416 23 C 3.935474 3.037303 2.545367 1.541030 2.599391 24 C 4.102840 3.663267 2.957127 2.523649 3.942535 25 C 3.042885 3.096267 2.597664 3.000824 4.400016 26 C 2.240949 2.309612 1.554217 2.660624 3.916742 27 H 3.139343 3.265956 2.224360 3.238774 4.559618 28 O 1.376340 2.292918 2.386481 3.759492 4.697934 29 O 3.402091 3.839629 3.654055 4.166672 5.489247 30 H 4.774602 4.289000 3.232415 2.709898 4.207701 31 H 4.812397 4.485333 3.986131 3.491554 4.782698 32 H 3.593220 2.760089 2.854164 2.189929 2.817241 33 H 5.003902 4.016168 3.489140 2.168865 2.875276 34 O 4.707945 3.714961 2.402163 1.437363 2.467469 35 H 5.493597 4.399684 3.241511 1.960498 2.597492 36 O 2.362660 3.639600 4.694668 5.933992 6.379447 37 C 3.654710 4.800608 6.002512 7.161615 7.454227 38 H 4.037580 5.036248 6.313704 7.482468 7.573233 39 H 4.005967 5.018529 6.302569 7.288203 7.549684 40 H 4.373338 5.633007 6.699003 7.931447 8.350061 41 H 3.374145 3.817416 5.315116 6.117183 5.934906 42 H 3.857219 3.364309 4.756355 5.006359 4.319022 43 H 4.302651 3.121099 3.675943 2.953914 2.192001 44 H 4.552392 3.308880 3.926384 3.513003 2.161775 11 12 13 14 15 11 H 0.000000 12 N 2.129733 0.000000 13 C 3.187239 1.459775 0.000000 14 C 3.879860 2.481199 1.538868 0.000000 15 H 4.651084 2.989202 2.178587 1.094138 0.000000 16 H 4.573023 3.360127 2.148254 1.095346 1.762927 17 H 4.055045 2.065346 1.097435 2.163540 2.337337 18 H 3.287614 2.136250 1.101617 2.173956 3.022058 19 C 2.487903 1.449947 2.422798 3.786870 4.239300 20 H 3.568225 2.092255 2.638895 4.046803 4.291639 21 H 2.525690 2.147483 2.784339 4.224370 4.865236 22 H 2.505661 2.099142 3.369207 4.571717 4.955176 23 C 2.848188 3.899537 4.303429 3.905793 4.678883 24 C 4.265567 5.038841 5.065150 4.306226 5.055514 25 C 5.037146 5.244165 5.075354 3.929601 4.415010 26 C 4.766824 4.352272 3.922742 2.567847 2.933097 27 H 5.343731 4.802614 4.058244 2.674585 3.089488 28 O 5.685259 4.965806 4.587798 3.129935 2.963023 29 O 6.139220 6.347355 6.192687 4.949626 5.271926 30 H 4.422199 5.149680 4.958908 4.289167 5.166006 31 H 4.985788 5.994802 6.125429 5.384796 6.095651 32 H 3.178674 4.164305 4.778501 4.323995 4.901854 33 H 2.683348 4.255214 4.793816 4.683574 5.542197 34 O 2.641055 3.005475 2.772367 2.781699 3.855746 35 H 2.345373 3.275830 3.312195 3.635186 4.700138 36 O 7.410307 6.609517 6.595183 5.359029 4.769557 37 C 8.460693 7.684972 7.797595 6.655760 6.002802 38 H 8.595123 7.643897 7.801599 6.788260 6.025430 39 H 8.483679 7.957042 8.231508 7.151414 6.612544 40 H 9.369751 8.555636 8.538634 7.299012 6.620799 41 H 6.840713 6.228493 6.775003 6.043353 5.518206 42 H 5.016072 4.738061 5.726501 5.503723 5.278623 43 H 2.416071 3.379850 4.571869 4.686087 5.095108 44 H 2.564813 2.542798 3.917800 4.383518 4.592330 16 17 18 19 20 16 H 0.000000 17 H 2.670504 0.000000 18 H 2.306446 1.767343 0.000000 19 C 4.542053 2.600931 2.734223 0.000000 20 H 4.762348 2.337015 3.031798 1.095968 0.000000 21 H 4.780873 3.071788 2.638859 1.109336 1.781744 22 H 5.427251 3.575490 3.758359 1.095906 1.769088 23 C 4.327025 5.364751 4.432598 4.976021 5.913994 24 C 4.402865 6.115440 5.085635 6.225383 7.085054 25 C 3.995350 5.999778 5.305278 6.605332 7.311492 26 C 2.638310 4.717918 4.287811 5.779061 6.312095 27 H 2.284051 4.784165 4.233118 6.175314 6.629346 28 O 3.357988 5.160095 5.194944 6.411656 6.802350 29 O 4.989092 7.064064 6.476151 7.728304 8.414001 30 H 4.152436 6.012180 4.755079 6.261376 7.094878 31 H 5.484088 7.182467 6.133659 7.125467 8.034350 32 H 4.916153 5.764046 5.114664 5.246777 6.164093 33 H 5.069560 5.867403 4.753907 5.074933 6.102252 34 O 2.848973 3.843248 2.397144 3.944661 4.734718 35 H 3.753198 4.348742 2.804503 3.915327 4.810015 36 O 5.871065 6.923841 7.462898 7.927652 8.190592 37 C 7.228859 8.055990 8.721809 8.919564 9.141335 38 H 7.441030 7.928427 8.795479 8.779395 8.893252 39 H 7.780991 8.582093 9.139135 9.163328 9.481026 40 H 7.751163 8.777538 9.425926 9.828934 10.025153 41 H 6.915440 7.052577 7.768872 7.252303 7.532166 42 H 6.541746 6.086566 6.659728 5.478521 5.899873 43 H 5.591568 5.339698 5.108171 4.045810 4.940687 44 H 5.418642 4.382462 4.638076 2.909443 3.582193 21 22 23 24 25 21 H 0.000000 22 H 1.781174 0.000000 23 C 5.112888 5.150704 0.000000 24 C 6.306364 6.545598 1.542140 0.000000 25 C 6.877422 6.991318 2.515391 1.519979 0.000000 26 C 6.152140 6.309317 3.011792 2.597843 1.548230 27 H 6.435032 6.847941 3.731863 3.088890 2.160386 28 O 6.979443 6.869895 4.089279 3.781993 2.448062 29 O 8.051911 8.062501 3.503707 2.405646 1.211730 30 H 6.181097 6.716830 2.158251 1.097834 2.145643 31 H 7.181877 7.346832 2.199727 1.093405 2.130578 32 H 5.561696 5.242563 1.093820 2.167486 2.745898 33 H 5.027500 5.157752 1.098850 2.177391 3.467711 34 O 3.770735 4.578252 2.406471 2.898182 3.581324 35 H 3.532580 4.443390 2.602147 3.282596 4.257417 36 O 8.753288 8.107818 6.049478 6.003137 4.719266 37 C 9.814448 8.983394 7.195017 7.221940 5.993040 38 H 9.743232 8.805730 7.677286 7.873750 6.703793 39 H 10.045147 9.118788 7.118756 7.188709 6.077466 40 H 10.699452 9.956538 7.944947 7.796564 6.464654 41 H 8.215107 7.069792 6.197037 6.755343 5.945438 42 H 6.416940 5.041932 5.154158 6.208204 5.924894 43 H 4.574157 3.632640 2.858045 4.307261 4.767437 44 H 3.735413 2.352089 4.099462 5.526180 5.771621 26 27 28 29 30 26 C 0.000000 27 H 1.094884 0.000000 28 O 1.452220 2.058550 0.000000 29 O 2.410793 2.910103 2.737817 0.000000 30 H 2.888923 3.006266 4.256523 3.067884 0.000000 31 H 3.510970 4.001259 4.525604 2.521742 1.779971 32 H 3.301288 4.224465 4.039271 3.493207 3.062481 33 H 4.049276 4.660957 5.182371 4.394417 2.517644 34 O 3.222674 3.342558 4.540914 4.786669 2.496987 35 H 4.110349 4.274513 5.428644 5.435294 2.854858 36 O 4.218049 4.911102 2.859819 4.480896 6.761972 37 C 5.609017 6.325510 4.274103 5.642121 8.051649 38 H 6.144015 6.857379 4.816993 6.498689 8.680754 39 H 5.940115 6.762981 4.738515 5.651772 8.112019 40 H 6.106075 6.697488 4.713319 5.971907 8.580261 41 H 5.560861 6.510386 4.614241 5.978666 7.659977 42 H 5.588579 6.605616 5.215909 6.346490 7.061216 43 H 4.771604 5.709531 5.234632 5.551067 5.000264 44 H 5.307208 6.144867 5.599050 6.641615 6.063566 31 32 33 34 35 31 H 0.000000 32 H 2.539500 0.000000 33 H 2.517264 1.761394 0.000000 34 O 3.868718 3.368185 2.636806 0.000000 35 H 4.090343 3.576964 2.412039 0.971401 0.000000 36 O 6.463829 5.505559 7.104230 7.045389 7.836498 37 C 7.580678 6.519110 8.204787 8.349571 9.098740 38 H 8.316410 6.995056 8.668083 8.689113 9.426959 39 H 7.414335 6.324054 8.063770 8.554554 9.229658 40 H 8.118535 7.328393 8.980019 9.039266 9.831868 41 H 7.166029 5.360001 7.048383 7.481330 8.053626 42 H 6.672082 4.311822 5.742528 6.399759 6.735859 43 H 4.760507 2.262691 3.027294 4.203024 4.210701 44 H 6.188078 3.726070 4.355409 4.622086 4.701419 36 37 38 39 40 36 O 0.000000 37 C 1.417342 0.000000 38 H 2.089098 1.098581 0.000000 39 H 2.088109 1.098414 1.789873 0.000000 40 H 2.011274 1.091486 1.786019 1.786213 0.000000 41 H 2.744602 2.553580 2.337807 2.362344 3.637677 42 H 4.609930 4.886854 4.700307 4.655146 5.976207 43 H 6.120517 6.908900 7.057636 6.696407 7.901174 44 H 6.326197 7.064027 6.955869 7.031632 8.093983 41 42 43 44 41 H 0.000000 42 H 2.444433 0.000000 43 H 4.999203 3.038539 0.000000 44 H 4.973978 2.804591 1.755253 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.191911 -1.519739 -1.579865 2 6 0 0.180604 -1.413817 -0.943469 3 6 0 1.314910 -2.141921 -1.319496 4 6 0 2.573943 -1.856947 -0.769767 5 6 0 2.768619 -0.799492 0.136685 6 6 0 1.629620 -0.068346 0.491221 7 6 0 0.380885 -0.425082 0.011836 8 6 0 -0.644958 0.500365 0.640197 9 6 0 -1.772110 0.700096 -0.382852 10 6 0 -2.249130 -0.741340 -0.754344 11 1 0 -3.160126 -0.617474 -1.370133 12 7 0 -2.546125 -1.556681 0.440020 13 6 0 -2.530655 -0.896424 1.741851 14 6 0 -1.233846 -0.096413 1.957217 15 1 0 -0.467703 -0.725038 2.420892 16 1 0 -1.449745 0.720279 2.654486 17 1 0 -2.596641 -1.686495 2.500664 18 1 0 -3.402026 -0.238142 1.886553 19 6 0 -3.699767 -2.416628 0.261275 20 1 0 -3.753123 -3.140258 1.082651 21 1 0 -4.661389 -1.864246 0.233263 22 1 0 -3.611824 -2.981622 -0.673636 23 6 0 -1.301236 1.528851 -1.593726 24 6 0 -0.730008 2.878868 -1.114823 25 6 0 0.497729 2.658192 -0.246318 26 6 0 0.311940 1.686623 0.944712 27 1 0 0.008842 2.268059 1.821545 28 8 0 1.587020 1.069467 1.264446 29 8 0 1.561808 3.198226 -0.457005 30 1 0 -1.499195 3.392548 -0.523447 31 1 0 -0.443765 3.522849 -1.950818 32 1 0 -0.539559 0.994543 -2.168884 33 1 0 -2.150313 1.700077 -2.269906 34 8 0 -2.827611 1.430408 0.264120 35 1 0 -3.583316 1.449575 -0.345930 36 8 0 3.959662 -0.414082 0.674347 37 6 0 5.124367 -1.115429 0.273808 38 1 0 5.071715 -2.178053 0.547554 39 1 0 5.294816 -1.030721 -0.807990 40 1 0 5.953020 -0.646514 0.807470 41 1 0 3.425412 -2.447157 -1.090313 42 1 0 1.235277 -2.933573 -2.060858 43 1 0 -1.153417 -1.137950 -2.610949 44 1 0 -1.515074 -2.564579 -1.654472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4270122 0.2484036 0.1970824 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2150.7694162027 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.96D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 0.000112 0.000184 Ang= 0.03 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) = -1054.15219680 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 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 0.000000228 0.000038231 0.000010938 2 6 -0.000044500 -0.000005597 -0.000066148 3 6 0.000076776 0.000023879 0.000035066 4 6 0.000111935 -0.000034928 -0.000040831 5 6 -0.000134848 0.000111279 0.000090459 6 6 0.000149012 -0.000003784 0.000040737 7 6 -0.000081701 -0.000051306 -0.000057817 8 6 0.000049111 -0.000014732 -0.000075690 9 6 -0.000085074 -0.000022141 -0.000015303 10 6 0.000068687 0.000161811 0.000001052 11 1 0.000009368 -0.000023219 0.000011730 12 7 0.000031001 -0.000095506 0.000034595 13 6 -0.000029961 0.000000591 0.000008306 14 6 -0.000006174 -0.000012291 0.000018866 15 1 -0.000006114 0.000009549 0.000007449 16 1 0.000016450 -0.000009899 -0.000008378 17 1 0.000006204 -0.000001827 -0.000001754 18 1 -0.000001619 0.000011112 -0.000008888 19 6 -0.000041093 -0.000038792 -0.000091375 20 1 -0.000001764 0.000006870 0.000011807 21 1 0.000013092 0.000001322 0.000018409 22 1 0.000000669 0.000000859 0.000020806 23 6 0.000039759 0.000028858 0.000004336 24 6 -0.000004446 0.000065016 -0.000023213 25 6 -0.000045184 -0.000037206 -0.000034713 26 6 0.000047352 -0.000024793 0.000226349 27 1 0.000016509 -0.000006583 -0.000013932 28 8 -0.000152650 0.000068227 -0.000103571 29 8 0.000008281 0.000014471 0.000015974 30 1 0.000011163 0.000003642 0.000012688 31 1 0.000001729 -0.000014996 -0.000002680 32 1 0.000000993 -0.000007576 -0.000013989 33 1 -0.000005091 -0.000015373 -0.000009140 34 8 0.000036000 -0.000066591 0.000045814 35 1 -0.000003404 0.000004844 -0.000046341 36 8 -0.000006260 -0.000132784 -0.000027836 37 6 0.000009556 0.000079394 0.000016323 38 1 -0.000004268 0.000001702 0.000012085 39 1 0.000005320 -0.000018073 -0.000013878 40 1 -0.000005770 0.000012101 -0.000013342 41 1 -0.000013165 0.000001919 0.000011205 42 1 -0.000004970 -0.000000265 0.000007112 43 1 -0.000002095 -0.000000408 0.000012706 44 1 -0.000029045 -0.000007009 -0.000005992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226349 RMS 0.000049631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128955 RMS 0.000020214 Search for a local minimum. Step number 24 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 19 20 21 22 23 24 DE= -2.90D-06 DEPred=-2.04D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 2.0272D+00 7.8009D-02 Trust test= 1.42D+00 RLast= 2.60D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 0 0 -1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.00325 0.00362 0.00565 0.00679 Eigenvalues --- 0.00815 0.00938 0.01254 0.01485 0.01748 Eigenvalues --- 0.01805 0.01902 0.02110 0.02309 0.02440 Eigenvalues --- 0.02623 0.02720 0.02774 0.02799 0.02826 Eigenvalues --- 0.03080 0.03285 0.03674 0.04144 0.04349 Eigenvalues --- 0.04463 0.04599 0.04834 0.04930 0.04967 Eigenvalues --- 0.05270 0.05321 0.05665 0.05792 0.05986 Eigenvalues --- 0.06355 0.06532 0.06989 0.07091 0.07512 Eigenvalues --- 0.07717 0.07814 0.07905 0.08342 0.08448 Eigenvalues --- 0.08518 0.09012 0.09220 0.09422 0.09806 Eigenvalues --- 0.10070 0.10226 0.10518 0.10664 0.11451 Eigenvalues --- 0.11860 0.13452 0.14243 0.15893 0.15988 Eigenvalues --- 0.15995 0.16003 0.16016 0.16037 0.16052 Eigenvalues --- 0.16208 0.16501 0.16748 0.17657 0.18575 Eigenvalues --- 0.19411 0.20916 0.22034 0.22616 0.23707 Eigenvalues --- 0.24301 0.24592 0.24863 0.24997 0.25159 Eigenvalues --- 0.25593 0.26892 0.27115 0.27349 0.27881 Eigenvalues --- 0.28122 0.28822 0.28919 0.29560 0.30684 Eigenvalues --- 0.31689 0.31901 0.31940 0.31961 0.31976 Eigenvalues --- 0.31989 0.32001 0.32024 0.32027 0.32067 Eigenvalues --- 0.32088 0.32099 0.32120 0.32131 0.32310 Eigenvalues --- 0.32604 0.32760 0.33291 0.33416 0.33625 Eigenvalues --- 0.34323 0.35842 0.36670 0.37483 0.43114 Eigenvalues --- 0.44399 0.45771 0.46762 0.49364 0.50338 Eigenvalues --- 0.54858 0.55072 0.55989 0.59834 0.64851 Eigenvalues --- 0.99526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.07122003D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51184 -0.52497 -0.04690 0.04715 0.01288 Iteration 1 RMS(Cart)= 0.00199049 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86592 0.00000 0.00003 -0.00005 -0.00002 2.86590 R2 2.93066 -0.00002 -0.00020 -0.00002 -0.00022 2.93044 R3 2.07902 -0.00001 -0.00001 -0.00001 -0.00001 2.07901 R4 2.07155 -0.00001 -0.00002 -0.00001 -0.00003 2.07152 R5 2.64439 0.00010 0.00005 0.00012 0.00017 2.64456 R6 2.62551 0.00003 0.00003 0.00000 0.00003 2.62554 R7 2.65140 0.00002 0.00005 0.00000 0.00005 2.65145 R8 2.05509 -0.00001 0.00000 -0.00001 -0.00002 2.05507 R9 2.65758 0.00011 0.00000 0.00018 0.00018 2.65776 R10 2.04937 -0.00001 -0.00001 -0.00001 -0.00002 2.04935 R11 2.64399 -0.00002 -0.00003 -0.00006 -0.00009 2.64390 R12 2.57461 -0.00004 0.00002 -0.00010 -0.00008 2.57454 R13 2.61603 0.00005 0.00002 0.00009 0.00011 2.61614 R14 2.60091 0.00009 0.00018 0.00007 0.00025 2.60116 R15 2.86818 -0.00002 0.00013 -0.00014 -0.00001 2.86817 R16 2.90120 0.00000 -0.00020 0.00009 -0.00012 2.90108 R17 2.95032 0.00001 0.00001 0.00006 0.00007 2.95039 R18 2.93704 0.00007 0.00022 0.00016 0.00038 2.93742 R19 2.95384 -0.00002 0.00024 -0.00016 0.00008 2.95392 R20 2.91212 0.00003 -0.00003 0.00017 0.00015 2.91227 R21 2.71622 -0.00002 -0.00008 -0.00002 -0.00010 2.71612 R22 2.09108 -0.00002 -0.00004 -0.00002 -0.00006 2.09102 R23 2.78982 0.00011 0.00027 0.00033 0.00061 2.79043 R24 2.75858 0.00001 0.00002 0.00010 0.00012 2.75870 R25 2.74000 0.00004 0.00025 0.00001 0.00026 2.74027 R26 2.90804 0.00000 -0.00010 0.00003 -0.00007 2.90797 R27 2.07385 0.00000 -0.00001 0.00003 0.00002 2.07387 R28 2.08175 0.00001 0.00004 -0.00005 -0.00002 2.08174 R29 2.06762 0.00000 -0.00002 0.00001 -0.00002 2.06761 R30 2.06990 -0.00002 0.00000 -0.00005 -0.00004 2.06986 R31 2.07108 -0.00001 -0.00003 -0.00001 -0.00004 2.07104 R32 2.09634 -0.00002 -0.00002 -0.00006 -0.00008 2.09626 R33 2.07096 -0.00001 -0.00002 -0.00001 -0.00003 2.07093 R34 2.91422 0.00002 0.00004 0.00015 0.00019 2.91441 R35 2.06702 0.00000 0.00006 -0.00004 0.00002 2.06704 R36 2.07652 0.00000 -0.00005 0.00005 0.00000 2.07653 R37 2.87234 0.00003 0.00007 0.00004 0.00011 2.87246 R38 2.07461 -0.00002 -0.00003 -0.00005 -0.00008 2.07453 R39 2.06624 -0.00001 -0.00001 -0.00005 -0.00006 2.06618 R40 2.92573 0.00002 -0.00010 0.00010 0.00001 2.92574 R41 2.28984 0.00002 0.00001 0.00003 0.00004 2.28988 R42 2.06903 -0.00002 0.00006 -0.00009 -0.00002 2.06901 R43 2.74430 -0.00013 -0.00044 -0.00026 -0.00071 2.74359 R44 1.83568 0.00005 -0.00004 0.00012 0.00007 1.83575 R45 2.67839 0.00001 -0.00004 0.00006 0.00002 2.67841 R46 2.07602 0.00000 0.00002 0.00001 0.00003 2.07605 R47 2.07570 -0.00001 -0.00002 -0.00002 -0.00004 2.07566 R48 2.06261 -0.00001 -0.00001 -0.00002 -0.00003 2.06258 A1 1.93748 0.00000 -0.00018 0.00009 -0.00009 1.93739 A2 1.91492 0.00000 0.00008 -0.00008 0.00000 1.91492 A3 1.94113 0.00001 -0.00011 0.00010 -0.00001 1.94111 A4 1.92682 0.00000 0.00013 0.00008 0.00021 1.92703 A5 1.88984 -0.00002 0.00007 -0.00027 -0.00019 1.88965 A6 1.85177 0.00001 0.00003 0.00008 0.00010 1.85188 A7 2.19505 0.00002 -0.00013 0.00009 -0.00004 2.19502 A8 2.05861 -0.00001 0.00013 -0.00012 0.00001 2.05862 A9 2.02439 0.00000 0.00002 0.00000 0.00002 2.02441 A10 2.11346 0.00000 0.00000 0.00002 0.00003 2.11349 A11 2.09739 0.00000 0.00003 -0.00001 0.00002 2.09741 A12 2.07220 0.00000 -0.00003 -0.00002 -0.00004 2.07216 A13 2.12879 -0.00001 -0.00004 -0.00002 -0.00005 2.12873 A14 2.06940 0.00002 0.00000 0.00010 0.00010 2.06950 A15 2.08409 -0.00001 0.00004 -0.00008 -0.00005 2.08404 A16 2.03037 -0.00001 0.00002 -0.00008 -0.00006 2.03031 A17 2.19949 0.00000 -0.00002 0.00002 0.00000 2.19949 A18 2.05312 0.00001 0.00001 0.00006 0.00007 2.05319 A19 2.10821 0.00004 0.00005 0.00013 0.00018 2.10839 A20 2.21375 0.00000 0.00006 -0.00010 -0.00004 2.21370 A21 1.96022 -0.00004 -0.00012 -0.00003 -0.00015 1.96007 A22 2.15499 -0.00001 -0.00005 -0.00009 -0.00014 2.15484 A23 2.24101 0.00001 0.00002 0.00001 0.00003 2.24104 A24 1.88513 0.00000 0.00001 0.00006 0.00006 1.88520 A25 1.87514 -0.00001 -0.00009 0.00023 0.00015 1.87529 A26 1.95100 0.00002 0.00002 -0.00009 -0.00007 1.95093 A27 1.70154 -0.00001 -0.00014 -0.00012 -0.00025 1.70129 A28 1.91233 0.00000 0.00006 -0.00004 0.00002 1.91235 A29 2.07520 0.00001 0.00013 -0.00006 0.00008 2.07528 A30 1.93767 -0.00001 -0.00002 0.00006 0.00004 1.93771 A31 1.83636 0.00002 -0.00006 -0.00003 -0.00009 1.83627 A32 1.94898 0.00000 -0.00004 0.00019 0.00015 1.94914 A33 1.88104 -0.00001 -0.00007 0.00010 0.00002 1.88107 A34 1.98497 -0.00003 0.00000 -0.00032 -0.00032 1.98465 A35 1.92988 -0.00001 0.00013 -0.00021 -0.00008 1.92980 A36 1.88053 0.00004 0.00003 0.00029 0.00032 1.88086 A37 1.96202 0.00000 0.00005 0.00001 0.00005 1.96208 A38 1.89778 0.00000 0.00014 0.00006 0.00020 1.89798 A39 1.86564 0.00003 -0.00009 0.00015 0.00006 1.86569 A40 1.85488 0.00001 -0.00013 0.00010 -0.00004 1.85484 A41 1.95888 -0.00003 -0.00001 -0.00011 -0.00012 1.95876 A42 1.92454 -0.00001 0.00007 -0.00021 -0.00014 1.92440 A43 2.05958 -0.00001 -0.00046 0.00019 -0.00025 2.05933 A44 1.96913 0.00002 -0.00024 -0.00011 -0.00036 1.96877 A45 1.96777 -0.00002 -0.00016 -0.00025 -0.00041 1.96735 A46 1.94860 0.00000 -0.00022 0.00013 -0.00008 1.94852 A47 1.86541 -0.00001 -0.00004 0.00003 -0.00002 1.86539 A48 1.95955 0.00000 0.00023 -0.00024 -0.00002 1.95953 A49 1.90516 0.00000 0.00005 0.00008 0.00013 1.90529 A50 1.91509 0.00000 0.00009 -0.00006 0.00002 1.91512 A51 1.86692 0.00000 -0.00011 0.00008 -0.00002 1.86690 A52 1.98070 0.00000 -0.00021 0.00005 -0.00014 1.98056 A53 1.88913 0.00000 0.00006 -0.00006 0.00000 1.88913 A54 1.90322 0.00000 0.00010 -0.00007 0.00002 1.90324 A55 1.92912 0.00001 0.00006 0.00003 0.00009 1.92921 A56 1.88662 -0.00001 0.00001 0.00000 0.00000 1.88663 A57 1.87196 0.00000 -0.00001 0.00005 0.00004 1.87200 A58 1.91552 -0.00001 0.00000 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-0.58254 D76 1.44845 0.00000 -0.00034 -0.00019 -0.00054 1.44791 D77 -1.21448 0.00000 -0.00037 0.00018 -0.00018 -1.21467 D78 2.99453 0.00000 -0.00047 0.00004 -0.00043 2.99410 D79 0.88943 0.00002 -0.00046 0.00030 -0.00016 0.88927 D80 0.92386 0.00000 -0.00045 0.00020 -0.00025 0.92361 D81 -1.15032 -0.00001 -0.00056 0.00006 -0.00050 -1.15082 D82 3.02777 0.00001 -0.00055 0.00032 -0.00023 3.02755 D83 3.04227 0.00001 -0.00031 0.00019 -0.00012 3.04215 D84 0.96809 0.00001 -0.00041 0.00005 -0.00037 0.96773 D85 -1.13700 0.00003 -0.00040 0.00031 -0.00009 -1.13709 D86 -0.97490 0.00000 -0.00012 0.00050 0.00037 -0.97453 D87 1.14388 0.00000 -0.00004 0.00063 0.00058 1.14447 D88 -3.08212 -0.00001 0.00014 0.00036 0.00049 -3.08163 D89 -3.04995 0.00000 -0.00002 0.00063 0.00061 -3.04934 D90 -0.93117 0.00000 0.00006 0.00076 0.00082 -0.93035 D91 1.12601 -0.00001 0.00024 0.00049 0.00073 1.12674 D92 1.08754 0.00000 -0.00021 0.00090 0.00069 1.08823 D93 -3.07686 0.00001 -0.00013 0.00104 0.00090 -3.07596 D94 -1.01968 0.00000 0.00004 0.00077 0.00081 -1.01887 D95 -3.01082 0.00000 0.00074 -0.00092 -0.00019 -3.01101 D96 -1.01238 0.00001 0.00069 -0.00102 -0.00033 -1.01271 D97 1.16670 -0.00001 0.00080 -0.00137 -0.00057 1.16613 D98 2.29239 -0.00001 0.00106 -0.00048 0.00058 2.29296 D99 -1.64613 -0.00003 0.00003 -0.00080 -0.00077 -1.64690 D100 0.13360 -0.00001 0.00107 -0.00053 0.00055 0.13415 D101 2.47827 -0.00003 0.00005 -0.00084 -0.00079 2.47747 D102 -1.93073 0.00000 0.00120 -0.00044 0.00077 -1.92997 D103 0.41393 -0.00002 0.00018 -0.00075 -0.00057 0.41336 D104 -0.88983 0.00000 -0.00137 0.00072 -0.00065 -0.89048 D105 -2.97201 0.00000 -0.00128 0.00053 -0.00075 -2.97276 D106 1.26931 0.00000 -0.00124 0.00055 -0.00069 1.26862 D107 3.04811 0.00000 -0.00031 0.00098 0.00067 3.04877 D108 0.96592 0.00000 -0.00022 0.00079 0.00057 0.96649 D109 -1.07594 0.00000 -0.00018 0.00080 0.00062 -1.07532 D110 2.93870 0.00001 0.00100 0.00034 0.00134 2.94004 D111 -1.23935 0.00001 0.00098 0.00040 0.00137 -1.23797 D112 0.87179 0.00001 0.00097 0.00043 0.00140 0.87318 D113 -0.95710 -0.00001 -0.00010 0.00025 0.00015 -0.95695 D114 1.14804 0.00000 -0.00013 0.00030 0.00018 1.14822 D115 -3.02401 0.00000 -0.00014 0.00034 0.00020 -3.02381 D116 0.55967 0.00002 0.00096 -0.00069 0.00027 0.55994 D117 -1.56634 0.00001 0.00098 -0.00067 0.00031 -1.56603 D118 2.67301 0.00001 0.00095 -0.00075 0.00021 2.67322 D119 2.61816 0.00001 0.00080 -0.00052 0.00028 2.61844 D120 0.49215 0.00000 0.00082 -0.00051 0.00032 0.49247 D121 -1.55169 0.00000 0.00080 -0.00058 0.00022 -1.55147 D122 -1.62437 0.00001 0.00075 -0.00041 0.00034 -1.62404 D123 2.53280 0.00000 0.00077 -0.00039 0.00038 2.53318 D124 0.48897 0.00001 0.00075 -0.00047 0.00027 0.48924 D125 1.10076 -0.00002 0.00066 -0.00072 -0.00005 1.10070 D126 -0.98425 0.00000 0.00050 -0.00064 -0.00014 -0.98439 D127 -3.07763 -0.00001 0.00033 -0.00068 -0.00035 -3.07798 D128 -1.03725 -0.00001 0.00045 -0.00066 -0.00021 -1.03746 D129 -3.12226 0.00000 0.00029 -0.00059 -0.00030 -3.12255 D130 1.06755 0.00000 0.00012 -0.00063 -0.00051 1.06704 D131 -3.08142 -0.00002 0.00041 -0.00069 -0.00028 -3.08169 D132 1.11676 0.00000 0.00025 -0.00061 -0.00036 1.11640 D133 -0.97662 -0.00001 0.00008 -0.00065 -0.00058 -0.97720 D134 -0.92730 0.00001 -0.00112 0.00029 -0.00083 -0.92813 D135 2.21367 0.00000 -0.00091 -0.00039 -0.00130 2.21237 D136 1.15215 0.00001 -0.00130 0.00030 -0.00100 1.15115 D137 -1.99007 0.00000 -0.00109 -0.00038 -0.00147 -1.99154 D138 -3.07247 0.00001 -0.00079 0.00023 -0.00056 -3.07303 D139 0.06850 0.00000 -0.00058 -0.00045 -0.00103 0.06747 D140 0.61701 -0.00001 0.00081 0.00019 0.00100 0.61801 D141 -1.59397 0.00000 0.00112 0.00027 0.00139 -1.59258 D142 2.65911 0.00000 0.00067 0.00028 0.00095 2.66006 D143 -2.52398 0.00000 0.00060 0.00086 0.00147 -2.52251 D144 1.54823 0.00001 0.00092 0.00094 0.00186 1.55009 D145 -0.48187 0.00001 0.00047 0.00094 0.00141 -0.48046 D146 0.56637 0.00000 0.00049 0.00001 0.00050 0.56687 D147 -1.56928 0.00002 0.00082 0.00004 0.00086 -1.56842 D148 2.66809 0.00000 0.00049 -0.00008 0.00041 2.66851 D149 -1.07728 -0.00003 -0.00342 -0.00238 -0.00580 -1.08308 D150 1.05886 -0.00004 -0.00341 -0.00247 -0.00588 1.05298 D151 3.13236 -0.00003 -0.00336 -0.00236 -0.00571 3.12665 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.014033 0.001800 NO RMS Displacement 0.001991 0.001200 NO Predicted change in Energy=-8.664420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003143 0.064821 -0.047852 2 6 0 0.061172 -0.002527 1.466112 3 6 0 1.226663 -0.003060 2.240748 4 6 0 1.167051 0.088493 3.639576 5 6 0 -0.051884 0.240128 4.324585 6 6 0 -1.208270 0.256679 3.537214 7 6 0 -1.136035 0.068935 2.167505 8 6 0 -2.551588 0.057184 1.620064 9 6 0 -2.503558 0.655215 0.206963 10 6 0 -1.437576 -0.191883 -0.560846 11 1 0 -1.498498 0.119956 -1.620765 12 7 0 -1.684133 -1.642738 -0.439722 13 6 0 -2.924994 -2.076157 0.195528 14 6 0 -3.136027 -1.389172 1.556233 15 1 0 -2.680937 -1.978112 2.358206 16 1 0 -4.212664 -1.348706 1.753578 17 1 0 -2.843320 -3.159898 0.347907 18 1 0 -3.803977 -1.907187 -0.446638 19 6 0 -1.399799 -2.365271 -1.664406 20 1 0 -1.398535 -3.443200 -1.466508 21 1 0 -2.134377 -2.169750 -2.472303 22 1 0 -0.407245 -2.096062 -2.043005 23 6 0 -2.191219 2.164026 0.237679 24 6 0 -3.220567 2.894684 1.123728 25 6 0 -3.122893 2.409867 2.561062 26 6 0 -3.216441 0.877430 2.760845 27 1 0 -4.266360 0.612864 2.923380 28 8 0 -2.493347 0.504872 3.963422 29 8 0 -2.979782 3.159062 3.502639 30 1 0 -4.226148 2.678223 0.740188 31 1 0 -3.070101 3.977646 1.119328 32 1 0 -1.183340 2.353511 0.618129 33 1 0 -2.226813 2.563757 -0.785269 34 8 0 -3.802811 0.488284 -0.384589 35 1 0 -3.734670 0.757716 -1.315426 36 8 0 -0.201057 0.394488 5.669953 37 6 0 0.971638 0.444041 6.464450 38 1 0 1.545659 -0.490334 6.398419 39 1 0 1.618338 1.284363 6.177911 40 1 0 0.630133 0.585186 7.491466 41 1 0 2.095643 0.083792 4.199724 42 1 0 2.201350 -0.059040 1.761681 43 1 0 0.362918 1.046668 -0.389763 44 1 0 0.667745 -0.678202 -0.503788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516572 0.000000 3 C 2.596015 1.399440 0.000000 4 C 3.866829 2.440328 1.403088 0.000000 5 C 4.376296 2.870981 2.456868 1.406425 0.000000 6 C 3.789067 2.442977 2.770774 2.383467 1.399091 7 C 2.491094 1.389375 2.364929 2.733419 2.420265 8 C 3.051008 2.617973 3.829368 4.231747 3.687333 9 C 2.587865 2.931880 4.299320 5.057408 4.810178 10 C 1.550720 2.527976 3.870756 4.950378 5.096490 11 H 2.175321 3.460691 4.727887 5.897231 6.119994 12 N 2.432329 3.060815 4.283246 5.269448 5.376620 13 C 3.635520 3.851170 5.071184 5.769923 5.537964 14 C 3.813342 3.486113 4.628492 5.004028 4.453126 15 H 4.143305 3.495415 4.379951 4.551898 3.962216 16 H 4.797525 4.490046 5.624445 5.879104 5.142622 17 H 4.319467 4.433446 5.487553 6.121291 5.930115 18 H 4.306044 4.714416 6.012910 6.737285 6.438458 19 C 3.238340 4.185348 5.265793 6.382939 6.668808 20 H 4.035283 4.750709 5.698244 6.717677 6.994079 21 H 3.929410 5.002839 6.180937 7.304393 7.506129 22 H 2.969591 4.112931 5.039926 6.288276 6.791927 23 C 3.050150 3.358015 4.515581 5.211403 4.998094 24 C 4.446687 4.390999 5.424252 5.784064 5.228069 25 C 4.698699 4.142080 4.984321 4.995557 4.153177 26 C 4.349118 3.632272 4.559269 4.539778 3.586900 27 H 5.230414 4.607588 5.569440 5.505439 4.456918 28 O 4.745147 3.608265 4.130869 3.698211 2.482191 29 O 5.574779 4.836372 5.411614 5.161722 4.215253 30 H 5.033664 5.108277 6.258922 6.648289 6.018030 31 H 5.110512 5.076111 5.963705 6.279380 5.775149 32 H 2.662588 2.796212 3.740913 4.447896 4.414113 33 H 3.429455 4.109671 5.260401 6.101187 6.019981 34 O 3.844216 4.312349 5.694684 6.407282 6.025558 35 H 4.007255 4.766900 6.151421 7.001912 6.755778 36 O 5.730940 4.230681 3.735757 2.467343 1.362386 37 C 6.594836 5.100172 4.254950 2.853860 2.380798 38 H 6.651463 5.173907 4.198264 2.844222 2.717813 39 H 6.546469 5.126587 4.160784 2.841990 2.704604 40 H 7.583219 6.080626 5.317135 3.920720 3.257813 41 H 4.735063 3.408689 2.144821 1.084469 2.156827 42 H 2.849888 2.161231 1.087499 2.148961 3.425645 43 H 1.100165 2.153168 2.961009 4.219041 4.800797 44 H 1.096201 2.169095 2.881091 4.243182 4.967331 6 7 8 9 10 6 C 0.000000 7 C 1.384402 0.000000 8 C 2.349418 1.517768 0.000000 9 C 3.595438 2.461212 1.535188 0.000000 10 C 4.128909 2.757327 2.461590 1.563145 0.000000 11 H 5.167947 3.805913 3.408213 2.153425 1.106519 12 N 4.432861 3.166681 2.808012 2.523935 1.476633 13 C 4.422231 3.419135 2.592273 2.763717 2.516943 14 C 3.217042 2.549450 1.561278 2.529835 2.966523 15 H 2.924568 2.571671 2.168874 3.404955 3.641075 16 H 3.845128 3.412725 2.180259 3.054303 3.794195 17 H 4.951572 4.080579 3.471759 3.832805 3.407501 18 H 5.224088 4.225721 3.114240 2.946895 2.924921 19 C 5.828221 4.547359 4.240596 3.720705 2.437804 20 H 6.225958 5.060638 4.807198 4.562739 3.375324 21 H 6.546719 5.247496 4.677688 3.910906 2.837456 22 H 6.108672 4.790276 4.759490 4.126307 2.623790 23 C 3.935873 3.037606 2.545513 1.541107 2.599217 24 C 4.102844 3.663278 2.957243 2.523842 3.942555 25 C 3.042182 3.095554 2.597496 3.000693 4.399512 26 C 2.240721 2.309503 1.554418 2.660807 3.916813 27 H 3.139359 3.265906 2.224378 3.238547 4.559547 28 O 1.376472 2.292958 2.386450 3.759480 4.697778 29 O 3.400482 3.838082 3.653641 4.166236 5.488091 30 H 4.774392 4.288871 3.232364 2.710019 4.207889 31 H 4.812295 4.485232 3.986178 3.491694 4.782582 32 H 3.594215 2.760814 2.854662 2.190032 2.816674 33 H 5.004388 4.016566 3.489128 2.168788 2.875206 34 O 4.708059 3.714933 2.402091 1.437310 2.467393 35 H 5.493801 4.399788 3.241532 1.960565 2.597647 36 O 2.362635 3.639686 4.694718 5.934117 6.379316 37 C 3.654560 4.800701 6.002571 7.160846 7.454093 38 H 4.040872 5.040327 6.318219 7.486158 7.577608 39 H 4.002390 5.014697 6.298271 7.282723 7.545115 40 H 4.373071 5.632977 6.698918 7.930252 8.349790 41 H 3.374115 3.817575 5.315272 6.117296 5.934869 42 H 3.857163 3.364404 4.756468 5.006342 4.318977 43 H 4.302775 3.121289 3.675980 2.953981 2.192044 44 H 4.552267 3.308722 3.926276 3.512880 2.161513 11 12 13 14 15 11 H 0.000000 12 N 2.129886 0.000000 13 C 3.186962 1.459839 0.000000 14 C 3.879727 2.481155 1.538831 0.000000 15 H 4.651050 2.989063 2.178613 1.094129 0.000000 16 H 4.572730 3.360133 2.148209 1.095322 1.762928 17 H 4.054832 2.065393 1.097445 2.163609 2.337582 18 H 3.286810 2.136287 1.101608 2.173934 3.022152 19 C 2.487569 1.450087 2.422635 3.786790 4.239413 20 H 3.567894 2.092252 2.638418 4.046588 4.291792 21 H 2.524324 2.147521 2.784089 4.223944 4.865107 22 H 2.505964 2.099157 3.369048 4.571702 4.955224 23 C 2.848140 3.899675 4.303412 3.905952 4.679078 24 C 4.265780 5.039167 5.065390 4.306463 5.055618 25 C 5.036867 5.243887 5.075365 3.929701 4.414842 26 C 4.766928 4.352338 3.922941 2.568081 2.933087 27 H 5.343527 4.802718 4.058482 2.674863 3.089684 28 O 5.685159 4.965353 4.587489 3.129696 2.962620 29 O 6.138375 6.346512 6.192537 4.949681 5.271584 30 H 4.422545 5.150217 4.959212 4.289288 5.165957 31 H 4.985962 5.995020 6.125601 5.384975 6.095680 32 H 3.178167 4.164115 4.778484 4.324431 4.902410 33 H 2.683404 4.255409 4.793560 4.683475 5.542223 34 O 2.640768 3.005510 2.771904 2.781407 3.855468 35 H 2.345301 3.276239 3.312007 3.635096 4.700073 36 O 7.410351 6.608929 6.594941 5.358936 4.769351 37 C 8.460338 7.686050 7.799649 6.657640 6.005778 38 H 8.599225 7.649821 7.808805 6.795062 6.033317 39 H 8.478788 7.954074 8.229451 7.149243 6.611932 40 H 9.369113 8.557057 8.541217 7.301304 6.624503 41 H 6.840852 6.228329 6.775379 6.043844 5.518909 42 H 5.016160 4.738276 5.727216 5.504458 5.279717 43 H 2.416408 3.380210 4.572195 4.686452 5.095653 44 H 2.564625 2.542787 3.918047 4.383816 4.592869 16 17 18 19 20 16 H 0.000000 17 H 2.670474 0.000000 18 H 2.306486 1.767328 0.000000 19 C 4.541832 2.600882 2.733656 0.000000 20 H 4.761847 2.336614 3.030779 1.095945 0.000000 21 H 4.780320 3.071901 2.638147 1.109293 1.781786 22 H 5.427136 3.575285 3.757905 1.095889 1.769120 23 C 4.327064 5.364845 4.432162 4.975823 5.913847 24 C 4.403105 6.115732 5.085703 6.225433 7.085047 25 C 3.995811 5.999875 5.305383 6.604966 7.311165 26 C 2.638699 4.718210 4.288034 5.779113 6.312143 27 H 2.284530 4.784542 4.233377 6.175294 6.629269 28 O 3.357859 5.159939 5.194652 6.411398 6.802208 29 O 4.989909 7.064009 6.476340 7.727417 8.413242 30 H 4.152505 6.012467 4.755288 6.261562 7.094838 31 H 5.484319 7.182691 6.133684 7.125425 8.034279 32 H 4.916550 5.764221 5.114198 5.246306 6.163918 33 H 5.069193 5.867230 4.753047 5.074658 6.101939 34 O 2.848556 3.842708 2.396274 3.944005 4.733673 35 H 3.752903 4.348434 2.803802 3.914902 4.809163 36 O 5.871092 6.923828 7.462669 7.927552 8.190903 37 C 7.230715 8.059428 8.723412 8.921561 9.144860 38 H 7.447794 7.937154 8.802323 8.786368 8.901954 39 H 7.778712 8.581771 9.136309 9.161382 9.480956 40 H 7.753450 8.781854 9.427977 9.831369 10.029392 41 H 6.915955 7.053466 7.769054 7.252865 7.533602 42 H 6.542392 6.087921 6.660051 5.479512 5.901942 43 H 5.591752 5.340348 5.107985 4.046382 4.941762 44 H 5.418826 4.383124 4.637884 2.909978 3.583512 21 22 23 24 25 21 H 0.000000 22 H 1.781211 0.000000 23 C 5.111639 5.150965 0.000000 24 C 6.305532 6.546031 1.542238 0.000000 25 C 6.876395 6.991107 2.515266 1.520039 0.000000 26 C 6.151585 6.309533 3.012105 2.597977 1.548234 27 H 6.434414 6.848068 3.731662 3.088549 2.160558 28 O 6.978611 6.869777 4.089649 3.782051 2.447845 29 O 8.050521 8.061541 3.503126 2.405638 1.211752 30 H 6.180489 6.717438 2.158205 1.097793 2.145872 31 H 7.180938 7.347182 2.199762 1.093374 2.130567 32 H 5.560138 5.242391 1.093832 2.167670 2.745911 33 H 5.026004 5.158162 1.098851 2.177459 3.467646 34 O 3.769265 4.578106 2.406773 2.899101 3.582126 35 H 3.531198 4.443555 2.602323 3.283352 4.258055 36 O 8.752678 8.107717 6.049927 6.003048 4.718483 37 C 9.815538 8.985001 7.192683 7.218279 5.988830 38 H 9.749503 8.811914 7.678842 7.873857 6.703123 39 H 10.041910 9.116672 7.111461 7.180035 6.068576 40 H 10.700882 9.958483 7.941675 7.791647 6.459377 41 H 8.215076 7.070211 6.196965 6.754625 5.943817 42 H 6.417184 5.042803 5.153569 6.207146 5.923012 43 H 4.573707 3.633608 2.857585 4.306645 4.766190 44 H 3.735192 2.352684 4.098989 5.525694 5.770477 26 27 28 29 30 26 C 0.000000 27 H 1.094871 0.000000 28 O 1.451845 2.058379 0.000000 29 O 2.410833 2.911005 2.737456 0.000000 30 H 2.888844 3.005603 4.256205 3.068513 0.000000 31 H 3.511030 4.000924 4.525668 2.521588 1.780082 32 H 3.302052 4.224813 4.040367 3.492351 3.062518 33 H 4.049443 4.660452 5.182674 4.394031 2.517432 34 O 3.223200 3.342612 4.540943 4.787586 2.498033 35 H 4.110825 4.274477 5.428724 5.435998 2.855774 36 O 4.217663 4.911013 2.859900 4.478999 6.761611 37 C 5.607541 6.324895 4.273753 5.635369 8.048336 38 H 6.146570 6.860941 4.820085 6.494864 8.681537 39 H 5.934392 6.758147 4.734714 5.640415 8.103683 40 H 6.104122 6.696553 4.712714 5.963813 8.575781 41 H 5.560438 6.510304 4.614323 5.975212 7.659276 42 H 5.588181 6.605474 5.215922 6.342811 7.060367 43 H 4.771456 5.709232 5.234693 5.548572 4.999829 44 H 5.307044 6.144732 5.598940 6.639316 6.063271 31 32 33 34 35 31 H 0.000000 32 H 2.539464 0.000000 33 H 2.517480 1.761410 0.000000 34 O 3.869661 3.368404 2.636646 0.000000 35 H 4.091165 3.576938 2.411739 0.971440 0.000000 36 O 6.463638 5.506685 7.104879 7.045489 7.836701 37 C 7.575773 6.516861 8.202542 8.349051 9.098033 38 H 8.314859 6.996188 8.669739 8.693274 9.430955 39 H 7.404355 6.316933 8.056543 8.549210 9.223998 40 H 8.112007 7.325191 8.976704 9.038397 9.830698 41 H 7.164904 5.360147 7.048688 7.481397 8.053795 42 H 6.670505 4.310944 5.742355 6.399686 6.735875 43 H 4.759581 2.261549 3.027324 4.202989 4.210769 44 H 6.187319 3.725117 4.355225 4.621771 4.701263 36 37 38 39 40 36 O 0.000000 37 C 1.417354 0.000000 38 H 2.089160 1.098598 0.000000 39 H 2.088084 1.098393 1.789820 0.000000 40 H 2.011256 1.091471 1.785969 1.786288 0.000000 41 H 2.744620 2.553850 2.338025 2.362713 3.637950 42 H 4.609972 4.886852 4.702689 4.652711 5.976135 43 H 6.120749 6.907528 7.059793 6.690809 7.899250 44 H 6.326181 7.064568 6.960351 7.028541 8.094545 41 42 43 44 41 H 0.000000 42 H 2.444511 0.000000 43 H 4.999286 3.038278 0.000000 44 H 4.974189 2.804934 1.755305 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.192162 -1.519020 -1.580154 2 6 0 0.180105 -1.413877 -0.943118 3 6 0 1.314366 -2.142270 -1.319055 4 6 0 2.573281 -1.858200 -0.768517 5 6 0 2.767998 -0.801081 0.138467 6 6 0 1.629133 -0.069668 0.492694 7 6 0 0.380333 -0.425660 0.012758 8 6 0 -0.645243 0.500566 0.640387 9 6 0 -1.771801 0.700919 -0.383101 10 6 0 -2.249215 -0.740354 -0.754896 11 1 0 -3.160118 -0.616083 -1.370685 12 7 0 -2.546867 -1.555757 0.439661 13 6 0 -2.532107 -0.894992 1.741314 14 6 0 -1.235058 -0.095609 1.957308 15 1 0 -0.469438 -0.724464 2.421512 16 1 0 -1.450972 0.721338 2.654236 17 1 0 -2.599204 -1.684763 2.500356 18 1 0 -3.403238 -0.236192 1.885032 19 6 0 -3.701560 -2.414440 0.260496 20 1 0 -3.756423 -3.137338 1.082388 21 1 0 -4.662370 -1.860799 0.231231 22 1 0 -3.613369 -2.980177 -0.673922 23 6 0 -1.300062 1.529189 -1.594068 24 6 0 -0.727582 2.878830 -1.115282 25 6 0 0.499873 2.656689 -0.246647 26 6 0 0.312679 1.686219 0.945064 27 1 0 0.009211 2.268326 1.821307 28 8 0 1.586689 1.068315 1.265915 29 8 0 1.564921 3.194546 -0.458130 30 1 0 -1.496441 3.393219 -0.524173 31 1 0 -0.440402 3.522250 -1.951347 32 1 0 -0.538978 0.994075 -2.169284 33 1 0 -2.149092 1.701133 -2.270127 34 8 0 -2.827315 1.431449 0.263485 35 1 0 -3.582753 1.451225 -0.346940 36 8 0 3.958835 -0.416756 0.677258 37 6 0 5.124561 -1.113006 0.270797 38 1 0 5.077043 -2.176337 0.542806 39 1 0 5.290286 -1.025768 -0.811512 40 1 0 5.953539 -0.641989 0.802067 41 1 0 3.424634 -2.448773 -1.088661 42 1 0 1.234754 -2.933563 -2.060789 43 1 0 -1.152978 -1.137198 -2.611192 44 1 0 -1.515891 -2.563663 -1.654851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4272126 0.2483583 0.1971144 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2150.8152125143 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.96D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000080 0.000203 Ang= 0.03 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) = -1054.15219772 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0092 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 0.000015899 -0.000008592 0.000024841 2 6 -0.000009944 -0.000007165 -0.000010179 3 6 0.000028677 0.000011095 0.000054145 4 6 0.000041746 -0.000015281 -0.000055245 5 6 -0.000071503 0.000046570 0.000037256 6 6 0.000076077 -0.000001354 0.000028711 7 6 -0.000023336 -0.000013907 -0.000040463 8 6 0.000027716 -0.000015949 0.000022577 9 6 0.000004289 -0.000021961 -0.000039367 10 6 -0.000032769 0.000057311 0.000011437 11 1 0.000022698 -0.000020505 0.000003332 12 7 0.000040465 -0.000008100 -0.000054681 13 6 -0.000013446 -0.000003154 0.000011675 14 6 -0.000000479 0.000017113 0.000014255 15 1 -0.000004154 0.000005064 0.000007079 16 1 0.000001156 -0.000007107 -0.000000224 17 1 0.000011784 0.000006978 0.000008867 18 1 0.000001981 0.000006923 -0.000004641 19 6 -0.000017804 0.000002970 -0.000006794 20 1 0.000003856 -0.000003185 0.000001407 21 1 0.000003718 -0.000004582 0.000003991 22 1 0.000007770 -0.000003185 0.000002375 23 6 -0.000023023 0.000015263 0.000004480 24 6 0.000056778 -0.000009405 -0.000015360 25 6 -0.000058428 -0.000001046 -0.000021941 26 6 -0.000004645 -0.000024849 0.000038063 27 1 0.000001070 0.000005493 -0.000003626 28 8 -0.000032984 0.000015202 -0.000020818 29 8 0.000000228 -0.000002224 -0.000001302 30 1 -0.000015935 0.000008653 0.000016306 31 1 -0.000009626 0.000001335 -0.000010764 32 1 -0.000021757 -0.000007782 -0.000005904 33 1 0.000000261 -0.000004466 -0.000006814 34 8 0.000012142 0.000008837 0.000029523 35 1 0.000004768 -0.000002144 -0.000006910 36 8 -0.000007981 -0.000049142 -0.000022705 37 6 0.000018706 0.000032614 0.000007832 38 1 -0.000005865 0.000002628 0.000007048 39 1 -0.000003662 -0.000003009 -0.000005327 40 1 -0.000004553 0.000006951 -0.000002999 41 1 -0.000002930 0.000003950 0.000009542 42 1 -0.000002778 -0.000001437 -0.000000677 43 1 -0.000010797 -0.000009401 -0.000002328 44 1 -0.000003386 -0.000006018 -0.000005674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076077 RMS 0.000021871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045755 RMS 0.000008742 Search for a local minimum. Step number 25 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 19 20 21 22 23 24 25 DE= -9.18D-07 DEPred=-8.66D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.59D-02 DXMaxT set to 1.21D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 0 0 -1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00249 0.00327 0.00358 0.00586 0.00621 Eigenvalues --- 0.00675 0.00935 0.01142 0.01536 0.01722 Eigenvalues --- 0.01803 0.01902 0.02111 0.02309 0.02443 Eigenvalues --- 0.02622 0.02722 0.02774 0.02799 0.02827 Eigenvalues --- 0.03056 0.03280 0.03677 0.04135 0.04345 Eigenvalues --- 0.04458 0.04582 0.04835 0.04955 0.04978 Eigenvalues --- 0.05262 0.05344 0.05671 0.05809 0.05978 Eigenvalues --- 0.06381 0.06536 0.07027 0.07093 0.07512 Eigenvalues --- 0.07717 0.07773 0.07911 0.08368 0.08498 Eigenvalues --- 0.08516 0.09038 0.09211 0.09414 0.09813 Eigenvalues --- 0.10075 0.10356 0.10520 0.10663 0.11498 Eigenvalues --- 0.11751 0.13317 0.14191 0.15896 0.15970 Eigenvalues --- 0.15991 0.16005 0.16020 0.16042 0.16053 Eigenvalues --- 0.16202 0.16501 0.16768 0.17788 0.18497 Eigenvalues --- 0.19430 0.20908 0.22160 0.22628 0.23707 Eigenvalues --- 0.24405 0.24609 0.24853 0.24966 0.25169 Eigenvalues --- 0.25689 0.26859 0.27095 0.27378 0.27891 Eigenvalues --- 0.28317 0.28867 0.28884 0.29566 0.30721 Eigenvalues --- 0.31561 0.31910 0.31940 0.31960 0.31979 Eigenvalues --- 0.31992 0.32006 0.32026 0.32028 0.32062 Eigenvalues --- 0.32084 0.32098 0.32125 0.32131 0.32355 Eigenvalues --- 0.32560 0.32806 0.33316 0.33502 0.33621 Eigenvalues --- 0.34067 0.35688 0.36808 0.37521 0.43125 Eigenvalues --- 0.44433 0.45873 0.46693 0.49335 0.50110 Eigenvalues --- 0.54619 0.54983 0.55933 0.59844 0.64569 Eigenvalues --- 0.99536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.92532732D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29632 -0.14267 -0.40175 0.28309 -0.03500 Iteration 1 RMS(Cart)= 0.00124293 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86590 0.00001 0.00000 -0.00001 -0.00001 2.86589 R2 2.93044 0.00001 -0.00006 0.00005 0.00000 2.93043 R3 2.07901 -0.00001 -0.00004 0.00001 -0.00003 2.07898 R4 2.07152 0.00000 0.00000 0.00001 0.00001 2.07153 R5 2.64456 0.00004 0.00012 0.00001 0.00013 2.64469 R6 2.62554 0.00001 0.00003 -0.00004 0.00000 2.62553 R7 2.65145 -0.00003 0.00001 -0.00006 -0.00005 2.65140 R8 2.05507 0.00000 -0.00001 0.00000 -0.00001 2.05507 R9 2.65776 0.00005 0.00014 0.00003 0.00017 2.65793 R10 2.04935 0.00000 0.00000 0.00001 0.00000 2.04935 R11 2.64390 -0.00002 -0.00004 -0.00004 -0.00008 2.64382 R12 2.57454 -0.00002 -0.00007 -0.00002 -0.00009 2.57445 R13 2.61614 0.00002 0.00006 0.00002 0.00008 2.61622 R14 2.60116 0.00004 0.00009 0.00005 0.00014 2.60130 R15 2.86817 0.00000 -0.00002 -0.00007 -0.00009 2.86808 R16 2.90108 0.00002 0.00002 0.00000 0.00001 2.90110 R17 2.95039 -0.00002 0.00003 -0.00004 -0.00001 2.95038 R18 2.93742 0.00001 0.00011 0.00002 0.00014 2.93756 R19 2.95392 0.00000 0.00006 -0.00009 -0.00003 2.95389 R20 2.91227 0.00000 0.00009 -0.00013 -0.00004 2.91223 R21 2.71612 -0.00003 -0.00007 -0.00002 -0.00009 2.71603 R22 2.09102 -0.00001 -0.00003 -0.00004 -0.00007 2.09094 R23 2.79043 -0.00001 0.00031 -0.00008 0.00023 2.79066 R24 2.75870 0.00002 0.00014 -0.00001 0.00013 2.75882 R25 2.74027 0.00000 0.00018 -0.00010 0.00008 2.74035 R26 2.90797 0.00001 0.00000 0.00001 0.00001 2.90798 R27 2.07387 -0.00001 0.00001 -0.00003 -0.00002 2.07385 R28 2.08174 0.00000 -0.00004 0.00004 0.00000 2.08173 R29 2.06761 0.00000 -0.00003 0.00003 0.00000 2.06761 R30 2.06986 0.00000 0.00002 -0.00004 -0.00002 2.06984 R31 2.07104 0.00000 -0.00002 0.00002 -0.00001 2.07103 R32 2.09626 0.00000 -0.00004 0.00001 -0.00003 2.09623 R33 2.07093 0.00000 0.00000 0.00001 0.00001 2.07094 R34 2.91441 -0.00001 -0.00007 -0.00003 -0.00010 2.91431 R35 2.06704 -0.00002 -0.00002 -0.00003 -0.00005 2.06700 R36 2.07653 0.00000 0.00000 0.00001 0.00001 2.07654 R37 2.87246 0.00000 0.00009 -0.00006 0.00003 2.87249 R38 2.07453 0.00000 -0.00001 0.00003 0.00002 2.07455 R39 2.06618 0.00000 -0.00001 -0.00001 -0.00001 2.06616 R40 2.92574 0.00001 0.00009 -0.00001 0.00008 2.92582 R41 2.28988 0.00000 0.00000 0.00001 0.00002 2.28990 R42 2.06901 0.00000 -0.00001 0.00000 -0.00001 2.06899 R43 2.74359 -0.00001 -0.00019 -0.00005 -0.00024 2.74335 R44 1.83575 0.00001 0.00004 -0.00001 0.00003 1.83579 R45 2.67841 0.00001 0.00002 0.00002 0.00005 2.67846 R46 2.07605 0.00000 0.00000 0.00000 0.00001 2.07606 R47 2.07566 0.00000 -0.00001 -0.00001 -0.00003 2.07564 R48 2.06258 0.00000 -0.00002 0.00000 -0.00002 2.06256 A1 1.93739 0.00001 0.00009 0.00008 0.00017 1.93757 A2 1.91492 0.00000 -0.00001 -0.00004 -0.00005 1.91487 A3 1.94111 0.00000 0.00004 0.00005 0.00008 1.94119 A4 1.92703 -0.00001 -0.00005 -0.00003 -0.00008 1.92695 A5 1.88965 0.00000 -0.00011 -0.00008 -0.00019 1.88946 A6 1.85188 0.00000 0.00004 0.00001 0.00005 1.85193 A7 2.19502 0.00001 0.00000 0.00002 0.00001 2.19503 A8 2.05862 -0.00001 -0.00001 -0.00003 -0.00004 2.05858 A9 2.02441 0.00000 0.00000 0.00001 0.00001 2.02443 A10 2.11349 0.00000 0.00002 -0.00001 0.00001 2.11350 A11 2.09741 0.00000 0.00000 -0.00003 -0.00002 2.09739 A12 2.07216 0.00000 -0.00003 0.00004 0.00001 2.07218 A13 2.12873 0.00000 -0.00003 0.00001 -0.00001 2.12872 A14 2.06950 0.00001 0.00008 0.00002 0.00009 2.06959 A15 2.08404 -0.00001 -0.00005 -0.00003 -0.00008 2.08397 A16 2.03031 0.00000 -0.00004 0.00000 -0.00004 2.03027 A17 2.19949 -0.00001 0.00000 -0.00004 -0.00004 2.19945 A18 2.05319 0.00001 0.00004 0.00004 0.00008 2.05327 A19 2.10839 0.00001 0.00011 -0.00001 0.00010 2.10849 A20 2.21370 0.00000 -0.00004 0.00001 -0.00004 2.21367 A21 1.96007 -0.00002 -0.00006 0.00000 -0.00006 1.96001 A22 2.15484 -0.00001 -0.00008 0.00001 -0.00007 2.15477 A23 2.24104 0.00001 0.00001 0.00000 0.00001 2.24105 A24 1.88520 0.00000 0.00005 0.00000 0.00005 1.88525 A25 1.87529 0.00000 0.00007 0.00003 0.00009 1.87538 A26 1.95093 0.00000 -0.00013 0.00004 -0.00009 1.95084 A27 1.70129 0.00001 0.00006 0.00007 0.00013 1.70141 A28 1.91235 0.00001 0.00003 -0.00004 -0.00001 1.91234 A29 2.07528 0.00000 -0.00002 -0.00004 -0.00006 2.07522 A30 1.93771 -0.00001 -0.00002 -0.00003 -0.00005 1.93767 A31 1.83627 0.00000 0.00001 0.00001 0.00002 1.83629 A32 1.94914 0.00000 0.00011 -0.00007 0.00004 1.94918 A33 1.88107 0.00000 -0.00009 0.00003 -0.00006 1.88101 A34 1.98465 0.00001 -0.00009 0.00005 -0.00004 1.98461 A35 1.92980 0.00001 0.00006 0.00009 0.00015 1.92995 A36 1.88086 -0.00001 0.00001 -0.00012 -0.00011 1.88075 A37 1.96208 0.00001 0.00017 0.00007 0.00025 1.96232 A38 1.89798 0.00000 0.00006 -0.00015 -0.00010 1.89789 A39 1.86569 -0.00001 -0.00014 0.00008 -0.00006 1.86563 A40 1.85484 0.00000 0.00011 0.00006 0.00018 1.85502 A41 1.95876 0.00000 -0.00004 0.00001 -0.00003 1.95872 A42 1.92440 -0.00001 -0.00016 -0.00009 -0.00025 1.92415 A43 2.05933 -0.00001 -0.00017 0.00005 -0.00012 2.05921 A44 1.96877 0.00001 -0.00011 0.00004 -0.00008 1.96870 A45 1.96735 0.00000 -0.00014 -0.00005 -0.00019 1.96717 A46 1.94852 0.00001 0.00008 0.00009 0.00017 1.94869 A47 1.86539 -0.00001 -0.00001 -0.00009 -0.00010 1.86529 A48 1.95953 -0.00001 -0.00005 -0.00002 -0.00007 1.95946 A49 1.90529 -0.00001 0.00006 -0.00010 -0.00004 1.90525 A50 1.91512 0.00000 -0.00009 0.00004 -0.00005 1.91506 A51 1.86690 0.00001 0.00001 0.00007 0.00008 1.86698 A52 1.98056 -0.00001 -0.00005 0.00006 0.00001 1.98056 A53 1.88913 0.00000 -0.00008 0.00007 -0.00001 1.88912 A54 1.90324 0.00001 0.00004 -0.00001 0.00003 1.90327 A55 1.92921 0.00001 0.00003 0.00009 0.00011 1.92932 A56 1.88663 0.00000 0.00008 -0.00019 -0.00011 1.88652 A57 1.87200 0.00000 -0.00001 -0.00002 -0.00004 1.87196 A58 1.91537 0.00000 -0.00010 0.00005 -0.00006 1.91532 A59 1.97950 0.00000 -0.00002 0.00001 -0.00001 1.97949 A60 1.92513 0.00000 0.00001 -0.00006 -0.00005 1.92508 A61 1.88140 0.00000 0.00005 -0.00002 0.00003 1.88143 A62 1.87859 0.00000 0.00002 0.00000 0.00001 1.87860 A63 1.88059 0.00000 0.00006 0.00002 0.00008 1.88066 A64 1.91773 0.00000 0.00013 -0.00012 0.00001 1.91774 A65 1.94258 0.00000 -0.00001 -0.00003 -0.00004 1.94254 A66 1.90819 0.00000 -0.00016 0.00005 -0.00010 1.90809 A67 1.91038 0.00000 0.00006 -0.00002 0.00004 1.91042 A68 1.91864 0.00000 -0.00004 0.00007 0.00003 1.91868 A69 1.86567 0.00000 0.00001 0.00004 0.00006 1.86573 A70 1.92758 0.00000 0.00016 0.00002 0.00018 1.92776 A71 1.89361 0.00002 0.00002 0.00010 0.00011 1.89372 A72 1.95529 0.00000 -0.00002 0.00005 0.00003 1.95532 A73 1.90322 -0.00002 -0.00022 0.00003 -0.00019 1.90303 A74 1.88691 0.00001 0.00008 -0.00012 -0.00005 1.88686 A75 1.89648 -0.00001 -0.00002 -0.00007 -0.00009 1.89638 A76 2.01954 0.00001 0.00032 -0.00007 0.00025 2.01979 A77 2.14736 0.00000 -0.00015 0.00005 -0.00010 2.14726 A78 2.11628 -0.00001 -0.00017 0.00002 -0.00015 2.11613 A79 1.98423 -0.00001 -0.00001 0.00006 0.00006 1.98429 A80 1.97316 0.00001 -0.00008 -0.00003 -0.00011 1.97305 A81 1.83326 0.00000 0.00005 0.00002 0.00007 1.83333 A82 1.89259 -0.00001 -0.00004 -0.00005 -0.00009 1.89251 A83 1.90793 0.00001 0.00001 0.00000 0.00001 1.90794 A84 1.86778 0.00000 0.00008 -0.00001 0.00007 1.86785 A85 1.82841 0.00001 0.00012 0.00003 0.00016 1.82857 A86 1.87418 -0.00001 -0.00007 0.00010 0.00003 1.87420 A87 2.05660 0.00000 0.00004 -0.00004 0.00000 2.05659 A88 1.94860 0.00000 0.00001 0.00000 0.00001 1.94861 A89 1.94728 0.00000 -0.00001 -0.00002 -0.00003 1.94725 A90 1.84740 0.00000 -0.00003 -0.00001 -0.00003 1.84737 A91 1.90432 0.00000 -0.00004 0.00003 -0.00001 1.90430 A92 1.90713 0.00000 0.00000 -0.00002 -0.00002 1.90711 A93 1.90790 0.00000 0.00007 0.00002 0.00009 1.90798 D1 2.97733 0.00001 0.00043 0.00019 0.00062 2.97795 D2 -0.27777 0.00001 0.00032 0.00018 0.00051 -0.27727 D3 -1.17122 0.00000 0.00042 0.00018 0.00060 -1.17062 D4 1.85686 0.00000 0.00031 0.00018 0.00049 1.85735 D5 0.87221 0.00001 0.00049 0.00020 0.00068 0.87289 D6 -2.38290 0.00001 0.00037 0.00019 0.00057 -2.38233 D7 0.83864 -0.00001 -0.00038 -0.00030 -0.00067 0.83797 D8 2.88760 0.00001 -0.00010 -0.00027 -0.00037 2.88723 D9 -1.31812 -0.00001 -0.00033 -0.00041 -0.00074 -1.31887 D10 -1.28894 -0.00001 -0.00039 -0.00029 -0.00067 -1.28961 D11 0.76002 0.00001 -0.00011 -0.00026 -0.00037 0.75965 D12 2.83748 -0.00001 -0.00034 -0.00040 -0.00075 2.83673 D13 2.97394 0.00000 -0.00035 -0.00024 -0.00058 2.97336 D14 -1.26029 0.00001 -0.00007 -0.00021 -0.00028 -1.26057 D15 0.81717 0.00000 -0.00030 -0.00035 -0.00065 0.81652 D16 3.01061 0.00000 -0.00005 -0.00003 -0.00009 3.01052 D17 -0.11384 0.00000 -0.00017 -0.00004 -0.00022 -0.11406 D18 -0.01944 0.00000 0.00006 -0.00003 0.00003 -0.01941 D19 3.13930 0.00000 -0.00006 -0.00004 -0.00010 3.13920 D20 -2.93476 0.00000 0.00012 -0.00002 0.00010 -2.93466 D21 0.12848 0.00000 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0.00022 0.00041 1.44832 D77 -1.21467 0.00001 0.00031 0.00021 0.00052 -1.21415 D78 2.99410 0.00000 0.00006 0.00032 0.00038 2.99448 D79 0.88927 0.00000 0.00021 0.00038 0.00059 0.88987 D80 0.92361 0.00002 0.00040 0.00017 0.00057 0.92417 D81 -1.15082 0.00001 0.00015 0.00028 0.00043 -1.15039 D82 3.02755 0.00001 0.00030 0.00033 0.00064 3.02818 D83 3.04215 0.00001 0.00038 0.00012 0.00050 3.04265 D84 0.96773 0.00000 0.00014 0.00023 0.00037 0.96810 D85 -1.13709 0.00000 0.00029 0.00029 0.00058 -1.13652 D86 -0.97453 0.00000 0.00007 -0.00031 -0.00024 -0.97477 D87 1.14447 0.00000 0.00022 -0.00043 -0.00021 1.14426 D88 -3.08163 0.00000 0.00013 -0.00036 -0.00022 -3.08185 D89 -3.04934 0.00000 0.00004 -0.00031 -0.00028 -3.04962 D90 -0.93035 0.00000 0.00019 -0.00043 -0.00024 -0.93059 D91 1.12674 0.00000 0.00010 -0.00036 -0.00026 1.12648 D92 1.08823 0.00000 0.00002 -0.00038 -0.00036 1.08787 D93 -3.07596 0.00000 0.00018 -0.00050 -0.00032 -3.07628 D94 -1.01887 -0.00001 0.00009 -0.00043 -0.00034 -1.01921 D95 -3.01101 0.00000 -0.00044 0.00068 0.00024 -3.01077 D96 -1.01271 0.00000 -0.00045 0.00076 0.00031 -1.01240 D97 1.16613 0.00000 -0.00052 0.00081 0.00028 1.16642 D98 2.29296 -0.00001 -0.00016 -0.00044 -0.00059 2.29237 D99 -1.64690 -0.00001 -0.00069 -0.00041 -0.00111 -1.64800 D100 0.13415 -0.00001 -0.00025 -0.00059 -0.00084 0.13331 D101 2.47747 -0.00001 -0.00078 -0.00057 -0.00135 2.47612 D102 -1.92997 -0.00002 -0.00026 -0.00062 -0.00088 -1.93084 D103 0.41336 -0.00002 -0.00079 -0.00060 -0.00139 0.41197 D104 -0.89048 0.00000 -0.00004 0.00047 0.00044 -0.89004 D105 -2.97276 0.00001 -0.00015 0.00060 0.00045 -2.97231 D106 1.26862 0.00000 -0.00013 0.00058 0.00045 1.26907 D107 3.04877 0.00000 0.00049 0.00041 0.00090 3.04968 D108 0.96649 0.00000 0.00038 0.00054 0.00091 0.96740 D109 -1.07532 0.00000 0.00039 0.00052 0.00092 -1.07440 D110 2.94004 0.00000 0.00067 -0.00010 0.00057 2.94062 D111 -1.23797 0.00000 0.00065 -0.00008 0.00057 -1.23741 D112 0.87318 0.00001 0.00071 -0.00009 0.00062 0.87381 D113 -0.95695 0.00000 0.00015 -0.00004 0.00012 -0.95683 D114 1.14822 0.00000 0.00013 -0.00002 0.00011 1.14833 D115 -3.02381 0.00000 0.00019 -0.00003 0.00016 -3.02364 D116 0.55994 0.00000 0.00035 -0.00006 0.00029 0.56024 D117 -1.56603 0.00000 0.00047 -0.00026 0.00021 -1.56581 D118 2.67322 0.00000 0.00042 -0.00016 0.00026 2.67348 D119 2.61844 0.00000 0.00043 -0.00018 0.00025 2.61869 D120 0.49247 0.00000 0.00054 -0.00037 0.00017 0.49264 D121 -1.55147 0.00000 0.00050 -0.00028 0.00022 -1.55125 D122 -1.62404 0.00000 0.00043 -0.00013 0.00030 -1.62374 D123 2.53318 0.00000 0.00054 -0.00033 0.00022 2.53340 D124 0.48924 0.00000 0.00050 -0.00024 0.00026 0.48950 D125 1.10070 -0.00001 -0.00058 0.00029 -0.00029 1.10041 D126 -0.98439 0.00000 -0.00042 0.00019 -0.00023 -0.98462 D127 -3.07798 0.00000 -0.00039 0.00018 -0.00021 -3.07819 D128 -1.03746 -0.00001 -0.00069 0.00041 -0.00028 -1.03774 D129 -3.12255 0.00000 -0.00053 0.00031 -0.00022 -3.12277 D130 1.06704 0.00000 -0.00050 0.00030 -0.00020 1.06684 D131 -3.08169 -0.00001 -0.00072 0.00032 -0.00039 -3.08209 D132 1.11640 0.00000 -0.00055 0.00022 -0.00033 1.11607 D133 -0.97720 0.00000 -0.00053 0.00022 -0.00031 -0.97751 D134 -0.92813 0.00001 0.00076 0.00003 0.00079 -0.92734 D135 2.21237 0.00000 0.00065 0.00016 0.00081 2.21318 D136 1.15115 0.00002 0.00074 0.00018 0.00092 1.15206 D137 -1.99154 0.00001 0.00064 0.00030 0.00094 -1.99061 D138 -3.07303 0.00000 0.00064 0.00004 0.00068 -3.07235 D139 0.06747 -0.00001 0.00053 0.00017 0.00070 0.06816 D140 0.61801 -0.00001 -0.00060 -0.00024 -0.00084 0.61717 D141 -1.59258 0.00000 -0.00046 -0.00021 -0.00067 -1.59324 D142 2.66006 -0.00001 -0.00053 -0.00018 -0.00071 2.65936 D143 -2.52251 0.00000 -0.00050 -0.00036 -0.00086 -2.52337 D144 1.55009 0.00001 -0.00035 -0.00033 -0.00069 1.54940 D145 -0.48046 0.00000 -0.00043 -0.00030 -0.00073 -0.48118 D146 0.56687 -0.00001 -0.00024 -0.00017 -0.00041 0.56646 D147 -1.56842 0.00000 -0.00027 -0.00026 -0.00052 -1.56894 D148 2.66851 0.00000 -0.00027 -0.00019 -0.00046 2.66805 D149 -1.08308 -0.00001 -0.00147 -0.00087 -0.00234 -1.08542 D150 1.05298 -0.00001 -0.00152 -0.00085 -0.00237 1.05061 D151 3.12665 -0.00001 -0.00146 -0.00084 -0.00230 3.12434 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008121 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-2.090579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003638 0.063881 -0.047399 2 6 0 0.061504 -0.003452 1.466564 3 6 0 1.226963 -0.004010 2.241376 4 6 0 1.167206 0.087662 3.640163 5 6 0 -0.051868 0.239557 4.325048 6 6 0 -1.208092 0.256096 3.537517 7 6 0 -1.135788 0.068195 2.167789 8 6 0 -2.551229 0.056691 1.620183 9 6 0 -2.503108 0.655042 0.207213 10 6 0 -1.437120 -0.191877 -0.560753 11 1 0 -1.497571 0.120371 -1.620538 12 7 0 -1.684224 -1.642846 -0.440618 13 6 0 -2.925066 -2.076105 0.194930 14 6 0 -3.135657 -1.389646 1.555975 15 1 0 -2.680394 -1.978844 2.357662 16 1 0 -4.212242 -1.349302 1.753574 17 1 0 -2.843585 -3.159911 0.346877 18 1 0 -3.804163 -1.906618 -0.446942 19 6 0 -1.401360 -2.364386 -1.666278 20 1 0 -1.400954 -3.442504 -1.469439 21 1 0 -2.136306 -2.167361 -2.473451 22 1 0 -0.408788 -2.095686 -2.045200 23 6 0 -2.190732 2.163820 0.238217 24 6 0 -3.220264 2.894380 1.124044 25 6 0 -3.123483 2.409241 2.561347 26 6 0 -3.216375 0.876709 2.761057 27 1 0 -4.266213 0.611764 2.923449 28 8 0 -2.493276 0.504436 3.963563 29 8 0 -2.981518 3.158371 3.503163 30 1 0 -4.225795 2.678270 0.740139 31 1 0 -3.069646 3.977315 1.120011 32 1 0 -1.182956 2.353173 0.618936 33 1 0 -2.226070 2.563590 -0.784729 34 8 0 -3.802378 0.488430 -0.384279 35 1 0 -3.734224 0.757842 -1.315139 36 8 0 -0.201149 0.393825 5.670368 37 6 0 0.971604 0.446602 6.464613 38 1 0 1.546827 -0.487174 6.400526 39 1 0 1.617171 1.287114 6.176135 40 1 0 0.630019 0.589483 7.491352 41 1 0 2.095679 0.082800 4.200510 42 1 0 2.201684 -0.060230 1.762416 43 1 0 0.364059 1.045489 -0.389261 44 1 0 0.667725 -0.679606 -0.503342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516564 0.000000 3 C 2.596079 1.399511 0.000000 4 C 3.866856 2.440372 1.403061 0.000000 5 C 4.376327 2.871034 2.456913 1.406513 0.000000 6 C 3.789045 2.442966 2.770764 2.383474 1.399047 7 C 2.491058 1.389373 2.364999 2.733504 2.420333 8 C 3.050939 2.617936 3.829400 4.231789 3.687349 9 C 2.588064 2.932032 4.299489 5.057497 4.810174 10 C 1.550718 2.528120 3.870989 4.950591 5.096676 11 H 2.175220 3.460671 4.727889 5.897210 6.119988 12 N 2.432368 3.061457 4.284143 5.270492 5.377694 13 C 3.635322 3.851304 5.071574 5.770460 5.538540 14 C 3.812967 3.485880 4.628414 5.004089 4.453293 15 H 4.142592 3.494887 4.379604 4.551844 3.962457 16 H 4.797315 4.489832 5.624297 5.878992 5.142535 17 H 4.319140 4.433562 5.488005 6.122002 5.930928 18 H 4.306024 4.714544 6.013252 6.737662 6.438763 19 C 3.239023 4.186727 5.267753 6.385013 6.670655 20 H 4.036063 4.752470 5.700819 6.720532 6.996691 21 H 3.929826 5.003658 6.182335 7.305793 7.507178 22 H 2.970695 4.114742 5.042373 6.290797 6.794175 23 C 3.050669 3.358343 4.515836 5.211470 4.997970 24 C 4.447196 4.391440 5.424659 5.784325 5.228120 25 C 4.699484 4.142918 4.985232 4.996357 4.153671 26 C 4.349321 3.632476 4.559494 4.539956 3.586939 27 H 5.230462 4.607617 5.569505 5.505488 4.456873 28 O 4.745154 3.608304 4.130935 3.698299 2.482198 29 O 5.576156 4.837855 5.413324 5.163326 4.216375 30 H 5.034217 5.108840 6.259465 6.648747 6.018351 31 H 5.111056 5.076486 5.963997 6.279449 5.774952 32 H 2.663244 2.796575 3.741168 4.447877 4.413841 33 H 3.429839 4.109868 5.260543 6.101164 6.019808 34 O 3.844410 4.312441 5.694808 6.407302 6.025448 35 H 4.007538 4.767074 6.151634 7.002013 6.755744 36 O 5.730939 4.230695 3.735741 2.467359 1.362340 37 C 6.594675 5.100130 4.254878 2.853877 2.380778 38 H 6.652882 5.175341 4.199320 2.845022 2.718745 39 H 6.544629 5.125010 4.159518 2.841181 2.703626 40 H 7.582967 6.080531 5.317032 3.920721 3.257745 41 H 4.735159 3.408778 2.144856 1.084470 2.156859 42 H 2.849955 2.161279 1.087495 2.148943 3.425705 43 H 1.100149 2.153115 2.960795 4.218855 4.800753 44 H 1.096206 2.169151 2.881432 4.243444 4.967496 6 7 8 9 10 6 C 0.000000 7 C 1.384445 0.000000 8 C 2.349457 1.517722 0.000000 9 C 3.595435 2.461263 1.535195 0.000000 10 C 4.129037 2.757423 2.461606 1.563129 0.000000 11 H 5.167954 3.805921 3.408302 2.153521 1.106480 12 N 4.433761 3.167370 2.808385 2.523994 1.476754 13 C 4.422674 3.419315 2.592281 2.763578 2.517013 14 C 3.217216 2.549332 1.561272 2.529828 2.966515 15 H 2.924840 2.571426 2.168862 3.404882 3.640896 16 H 3.845084 3.412542 2.180269 3.054467 3.794343 17 H 4.952183 4.080804 3.471788 3.832663 3.407516 18 H 5.224253 4.225746 3.114070 2.946653 2.925095 19 C 5.829559 4.548412 4.240830 3.720318 2.437880 20 H 6.227876 5.062090 4.807625 4.562433 3.375440 21 H 6.547248 5.247844 4.677223 3.909791 2.837220 22 H 6.110359 4.791679 4.760022 4.126263 2.624031 23 C 3.935781 3.037729 2.545541 1.541087 2.599152 24 C 4.102954 3.663573 2.957404 2.523792 3.942477 25 C 3.042641 3.096177 2.597644 3.000671 4.399675 26 C 2.240815 2.309654 1.554491 2.660828 3.916892 27 H 3.139376 3.265892 2.224360 3.238572 4.559524 28 O 1.376549 2.293007 2.386475 3.759381 4.697845 29 O 3.401385 3.839157 3.653926 4.166391 5.488600 30 H 4.774806 4.289384 3.232850 2.710186 4.207941 31 H 4.812192 4.485406 3.986254 3.491656 4.782497 32 H 3.593950 2.760850 2.854557 2.189969 2.816655 33 H 5.004260 4.016600 3.489107 2.168698 2.874927 34 O 4.707949 3.714883 2.402008 1.437263 2.467470 35 H 5.493757 4.399804 3.241482 1.960553 2.597644 36 O 2.362617 3.639731 4.694735 5.934081 6.379462 37 C 3.654485 4.800728 6.002574 7.160456 7.454218 38 H 4.042134 5.041916 6.319931 7.487574 7.579613 39 H 4.000927 5.013121 6.296523 7.280402 7.543326 40 H 4.372941 5.632951 6.698869 7.929658 8.349849 41 H 3.374092 3.817662 5.315310 6.117412 5.935127 42 H 3.857152 3.364453 4.756479 5.006530 4.319183 43 H 4.302835 3.121402 3.676206 2.954467 2.191969 44 H 4.552226 3.308596 3.925959 3.512884 2.161376 11 12 13 14 15 11 H 0.000000 12 N 2.129785 0.000000 13 C 3.187189 1.459906 0.000000 14 C 3.879912 2.481361 1.538837 0.000000 15 H 4.651005 2.989251 2.178699 1.094130 0.000000 16 H 4.573184 3.360286 2.148124 1.095312 1.762896 17 H 4.054964 2.065371 1.097435 2.163577 2.337692 18 H 3.287306 2.136295 1.101606 2.173899 3.022230 19 C 2.487040 1.450129 2.422577 3.786927 4.239889 20 H 3.567387 2.092244 2.638198 4.046795 4.292547 21 H 2.523721 2.147535 2.784013 4.223721 4.865308 22 H 2.505333 2.099163 3.369009 4.571955 4.955708 23 C 2.848004 3.899753 4.303264 3.905955 4.679047 24 C 4.265622 5.039246 5.065187 4.306577 5.055847 25 C 5.036931 5.244298 5.075197 3.929689 4.415100 26 C 4.767044 4.352742 3.922879 2.568093 2.933289 27 H 5.343656 4.802799 4.058094 2.674656 3.089691 28 O 5.685167 4.966105 4.587835 3.129965 2.963210 29 O 6.138717 6.347287 6.192522 4.949722 5.271985 30 H 4.422538 5.150321 4.959156 4.289747 5.166561 31 H 4.985785 5.995095 6.125404 5.385044 6.095829 32 H 3.177991 4.164384 4.778413 4.324324 4.902230 33 H 2.683021 4.255127 4.793234 4.683409 5.542088 34 O 2.641201 3.005343 2.771642 2.781416 3.855454 35 H 2.345689 3.275758 3.311541 3.635009 4.699945 36 O 7.410317 6.609969 6.595506 5.359135 4.769721 37 C 8.460078 7.687746 7.801091 6.658538 6.007240 38 H 8.600868 7.653530 7.812294 6.797777 6.036491 39 H 8.476498 7.953949 8.229093 7.148447 6.611830 40 H 9.368738 8.558923 8.542937 7.302463 6.626456 41 H 6.840866 6.229413 6.775944 6.043884 5.518817 42 H 5.016122 4.739020 5.727507 5.504287 5.279213 43 H 2.416102 3.380125 4.572086 4.686346 5.095181 44 H 2.564487 2.542327 3.917389 4.382996 4.591651 16 17 18 19 20 16 H 0.000000 17 H 2.670267 0.000000 18 H 2.306382 1.767372 0.000000 19 C 4.541678 2.601090 2.733092 0.000000 20 H 4.761580 2.336674 3.029828 1.095940 0.000000 21 H 4.779798 3.072402 2.637513 1.109275 1.781789 22 H 5.427157 3.575311 3.757492 1.095893 1.769128 23 C 4.327220 5.364712 4.431824 4.975425 5.913603 24 C 4.403313 6.115580 5.085127 6.224864 7.084642 25 C 3.995564 5.999806 5.304692 6.605000 7.311447 26 C 2.638541 4.718213 4.287617 5.779296 6.312562 27 H 2.284141 4.784154 4.232644 6.174985 6.629047 28 O 3.357862 5.160482 5.194628 6.412295 6.803603 29 O 4.989474 7.064124 6.475660 7.727927 8.414065 30 H 4.153139 6.012447 4.754801 6.260723 7.094070 31 H 5.484503 7.182537 6.133150 7.124869 8.033897 32 H 4.916533 5.764183 5.113965 5.246453 6.164309 33 H 5.069377 5.866884 4.752603 5.073679 6.101050 34 O 2.848800 3.842430 2.395868 3.942964 4.732510 35 H 3.753073 4.347911 2.803214 3.913293 4.807377 36 O 5.870999 6.924670 7.462923 7.929351 8.193521 37 C 7.231281 8.061594 8.724402 8.924349 9.148954 38 H 7.450121 7.941404 8.805437 8.791420 8.908408 39 H 7.777647 8.582227 9.135422 9.162338 9.483310 40 H 7.754256 8.784498 9.429157 9.834330 10.033820 41 H 6.915799 7.054218 7.769474 7.255150 7.536745 42 H 6.542189 6.088228 6.660376 5.481515 5.904546 43 H 5.591896 5.340063 5.108066 4.046569 4.942078 44 H 5.418140 4.382247 4.637512 2.910673 3.584185 21 22 23 24 25 21 H 0.000000 22 H 1.781251 0.000000 23 C 5.110307 5.150991 0.000000 24 C 6.303822 6.545935 1.542188 0.000000 25 C 6.875245 6.991724 2.515390 1.520054 0.000000 26 C 6.150853 6.310133 3.012195 2.598235 1.548279 27 H 6.433240 6.848174 3.731885 3.089045 2.160525 28 O 6.978616 6.871023 4.089412 3.781959 2.447785 29 O 8.049703 8.062777 3.503476 2.405596 1.211762 30 H 6.178452 6.717016 2.158255 1.097806 2.145755 31 H 7.179217 7.347113 2.199731 1.093366 2.130541 32 H 5.559404 5.243024 1.093807 2.167640 2.746224 33 H 5.024116 5.157533 1.098855 2.177443 3.467765 34 O 3.767448 4.577419 2.406624 2.898706 3.581498 35 H 3.528717 4.442312 2.602318 3.283073 4.257613 36 O 8.753645 8.109918 6.049759 6.003073 4.718893 37 C 9.817378 8.988083 7.191468 7.216998 5.988086 38 H 9.753767 8.817144 7.679269 7.874092 6.703753 39 H 10.041780 9.118015 7.108278 7.176887 6.066273 40 H 10.702806 9.961681 7.939971 7.789727 6.457960 41 H 8.216732 7.072980 6.197074 6.754915 5.944647 42 H 6.418779 5.045352 5.153921 6.207638 5.924018 43 H 4.573629 3.634061 2.858558 4.307652 4.767479 44 H 3.735952 2.354037 4.099482 5.526139 5.771182 26 27 28 29 30 26 C 0.000000 27 H 1.094864 0.000000 28 O 1.451716 2.058315 0.000000 29 O 2.410780 2.910620 2.737466 0.000000 30 H 2.889404 3.006479 4.256481 3.068064 0.000000 31 H 3.511171 4.001386 4.525360 2.521477 1.780029 32 H 3.302032 4.224896 4.039962 3.493126 3.062555 33 H 4.049551 4.660728 5.182450 4.394369 2.517394 34 O 3.222933 3.342367 4.540676 4.786919 2.497798 35 H 4.110678 4.274340 5.428524 5.435544 2.855495 36 O 4.217683 4.910988 2.859941 4.479949 6.761924 37 C 5.607182 6.324702 4.273639 5.634808 8.047540 38 H 6.147683 6.862154 4.821256 6.495431 8.682348 39 H 5.932484 6.756499 4.733269 5.638646 8.100964 40 H 6.103519 6.696217 4.712484 5.962218 8.574429 41 H 5.560597 6.510327 4.614372 5.976902 7.659742 42 H 5.588426 6.605548 5.215990 6.344697 7.060943 43 H 4.772054 5.709779 5.234901 5.550506 5.000828 44 H 5.307037 6.144450 5.598850 6.640716 6.063671 31 32 33 34 35 31 H 0.000000 32 H 2.539392 0.000000 33 H 2.517593 1.761430 0.000000 34 O 3.869381 3.368246 2.636550 0.000000 35 H 4.091043 3.576967 2.411760 0.971457 0.000000 36 O 6.463391 5.506356 7.104678 7.045321 7.836609 37 C 7.573798 6.515296 8.201202 8.348652 9.097595 38 H 8.314284 6.996147 8.670052 8.694790 9.432447 39 H 7.400529 6.313450 8.053168 8.546839 9.221538 40 H 8.109187 7.323086 8.974846 9.037806 9.830018 41 H 7.165006 5.360197 7.048719 7.481438 8.053933 42 H 6.670936 4.311363 5.742594 6.399851 6.736141 43 H 4.760656 2.262688 3.028167 4.203515 4.211403 44 H 6.187902 3.725893 4.355634 4.621721 4.701322 36 37 38 39 40 36 O 0.000000 37 C 1.417378 0.000000 38 H 2.089189 1.098602 0.000000 39 H 2.088075 1.098379 1.789804 0.000000 40 H 2.011245 1.091462 1.785953 1.786325 0.000000 41 H 2.744565 2.553832 2.337987 2.362718 3.637930 42 H 4.609975 4.886782 4.703529 4.651657 5.976034 43 H 6.120722 6.906763 7.060397 6.688281 7.898275 44 H 6.326285 7.064919 6.962272 7.027435 8.094884 41 42 43 44 41 H 0.000000 42 H 2.444585 0.000000 43 H 4.999128 3.037959 0.000000 44 H 4.974589 2.805408 1.755329 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.192058 -1.520099 -1.579360 2 6 0 0.180161 -1.414876 -0.942249 3 6 0 1.314440 -2.143557 -1.317836 4 6 0 2.573332 -1.859360 -0.767378 5 6 0 2.768113 -0.801734 0.139136 6 6 0 1.629286 -0.070155 0.492967 7 6 0 0.380406 -0.426234 0.013180 8 6 0 -0.645070 0.500438 0.640203 9 6 0 -1.771356 0.700848 -0.383584 10 6 0 -2.249119 -0.740355 -0.755134 11 1 0 -3.159604 -0.616145 -1.371483 12 7 0 -2.548054 -1.555154 0.439664 13 6 0 -2.532887 -0.893856 1.741117 14 6 0 -1.235342 -0.095272 1.957123 15 1 0 -0.470090 -0.724458 2.421488 16 1 0 -1.450901 0.721839 2.653954 17 1 0 -2.600610 -1.683345 2.500383 18 1 0 -3.403568 -0.234382 1.884453 19 6 0 -3.704111 -2.412081 0.260539 20 1 0 -3.760429 -3.134374 1.082856 21 1 0 -4.663981 -1.856885 0.230573 22 1 0 -3.616399 -2.978528 -0.673498 23 6 0 -1.299184 1.528650 -1.594677 24 6 0 -0.726763 2.878371 -1.116213 25 6 0 0.500207 2.656687 -0.246749 26 6 0 0.312981 1.686076 0.944901 27 1 0 0.009423 2.268167 1.821113 28 8 0 1.586878 1.068230 1.265734 29 8 0 1.565125 3.195089 -0.457552 30 1 0 -1.495775 3.393239 -0.525695 31 1 0 -0.439075 3.521404 -1.952391 32 1 0 -0.538012 0.993241 -2.169454 33 1 0 -2.148068 1.700382 -2.270982 34 8 0 -2.826634 1.432005 0.262577 35 1 0 -3.582078 1.451701 -0.347869 36 8 0 3.958906 -0.417448 0.677936 37 6 0 5.125010 -1.111869 0.269351 38 1 0 5.079632 -2.175296 0.541360 39 1 0 5.288637 -1.024304 -0.813237 40 1 0 5.954161 -0.639610 0.799229 41 1 0 3.424684 -2.450185 -1.087065 42 1 0 1.234756 -2.935242 -2.059139 43 1 0 -1.152556 -1.139218 -2.610717 44 1 0 -1.516268 -2.564664 -1.653118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4272568 0.2483191 0.1970836 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2150.7623188870 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.96D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 0.000038 0.000090 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) = -1054.15219782 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0092 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 0.000010305 0.000008514 0.000017930 2 6 -0.000002368 -0.000005778 0.000011562 3 6 -0.000004519 0.000003374 0.000029125 4 6 -0.000010157 -0.000002401 -0.000025977 5 6 -0.000006251 0.000010959 -0.000014000 6 6 -0.000003913 0.000002399 0.000005602 7 6 0.000007693 0.000010638 -0.000007457 8 6 0.000002486 -0.000013836 0.000038178 9 6 0.000031773 -0.000002241 -0.000017719 10 6 -0.000047329 -0.000027762 0.000011179 11 1 0.000011534 -0.000000770 -0.000001298 12 7 0.000004325 0.000019164 -0.000047233 13 6 0.000011593 -0.000012124 0.000008546 14 6 0.000003435 0.000014810 -0.000003524 15 1 -0.000000412 -0.000002519 -0.000000445 16 1 -0.000004596 -0.000004408 0.000002501 17 1 0.000001777 -0.000002097 0.000007909 18 1 0.000004594 -0.000000960 0.000001398 19 6 -0.000001992 0.000011933 0.000030371 20 1 0.000005658 -0.000006340 -0.000002287 21 1 0.000000062 -0.000005305 -0.000004185 22 1 0.000005673 -0.000003421 -0.000003196 23 6 -0.000024890 -0.000000433 -0.000005718 24 6 0.000028730 -0.000013079 0.000001708 25 6 -0.000027736 0.000008471 -0.000002082 26 6 0.000002092 0.000000078 -0.000043791 27 1 -0.000002612 0.000004125 0.000000720 28 8 0.000026587 -0.000012329 0.000020382 29 8 -0.000003298 -0.000005812 -0.000003986 30 1 -0.000004420 0.000005549 0.000007654 31 1 -0.000007019 0.000006637 -0.000007856 32 1 -0.000000417 -0.000000560 -0.000002728 33 1 0.000004412 0.000002973 -0.000001352 34 8 -0.000000826 -0.000006357 -0.000016880 35 1 0.000001582 -0.000004732 0.000008192 36 8 -0.000004480 -0.000011847 0.000002131 37 6 0.000008526 0.000012879 0.000001498 38 1 -0.000005371 0.000002725 0.000005623 39 1 -0.000005212 0.000004383 -0.000000756 40 1 -0.000002122 0.000005283 0.000003086 41 1 -0.000000159 0.000003985 0.000002005 42 1 -0.000000959 0.000001505 -0.000002494 43 1 -0.000001886 0.000005288 -0.000001234 44 1 0.000000109 -0.000000560 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047329 RMS 0.000012601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027755 RMS 0.000004820 Search for a local minimum. Step number 26 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 19 20 21 22 23 24 25 26 DE= -9.73D-08 DEPred=-2.09D-07 R= 4.65D-01 Trust test= 4.65D-01 RLast= 8.10D-03 DXMaxT set to 1.21D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 0 0 -1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00242 0.00329 0.00375 0.00460 0.00607 Eigenvalues --- 0.00677 0.00937 0.01073 0.01531 0.01728 Eigenvalues --- 0.01806 0.01922 0.02111 0.02310 0.02449 Eigenvalues --- 0.02623 0.02723 0.02774 0.02798 0.02824 Eigenvalues --- 0.03033 0.03277 0.03690 0.04149 0.04340 Eigenvalues --- 0.04470 0.04556 0.04834 0.04928 0.04957 Eigenvalues --- 0.05286 0.05381 0.05673 0.05809 0.05988 Eigenvalues --- 0.06440 0.06533 0.07055 0.07095 0.07512 Eigenvalues --- 0.07728 0.07769 0.07930 0.08379 0.08409 Eigenvalues --- 0.08525 0.09041 0.09174 0.09421 0.09822 Eigenvalues --- 0.10077 0.10303 0.10544 0.10660 0.11501 Eigenvalues --- 0.11763 0.13371 0.14255 0.15895 0.15961 Eigenvalues --- 0.15991 0.16004 0.16021 0.16047 0.16058 Eigenvalues --- 0.16245 0.16629 0.16797 0.17728 0.18614 Eigenvalues --- 0.19423 0.20908 0.22290 0.22650 0.23710 Eigenvalues --- 0.24243 0.24660 0.24861 0.24984 0.25206 Eigenvalues --- 0.25727 0.26845 0.27191 0.27384 0.27881 Eigenvalues --- 0.28361 0.28837 0.29002 0.29559 0.30698 Eigenvalues --- 0.31716 0.31909 0.31949 0.31959 0.31978 Eigenvalues --- 0.31992 0.32006 0.32026 0.32032 0.32072 Eigenvalues --- 0.32094 0.32102 0.32134 0.32189 0.32364 Eigenvalues --- 0.32600 0.32873 0.33308 0.33464 0.33659 Eigenvalues --- 0.34838 0.36055 0.36966 0.37613 0.43101 Eigenvalues --- 0.44399 0.45824 0.46755 0.49390 0.50367 Eigenvalues --- 0.54362 0.54971 0.55755 0.59912 0.65601 Eigenvalues --- 0.99557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.62738059D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14406 -0.05490 -0.17500 0.08835 -0.00250 Iteration 1 RMS(Cart)= 0.00031679 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86589 0.00000 -0.00001 -0.00001 -0.00002 2.86587 R2 2.93043 0.00001 0.00001 0.00005 0.00005 2.93049 R3 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 R4 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R5 2.64469 -0.00001 0.00003 -0.00001 0.00002 2.64471 R6 2.62553 -0.00001 -0.00001 -0.00002 -0.00003 2.62550 R7 2.65140 -0.00003 -0.00002 -0.00003 -0.00005 2.65135 R8 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R9 2.65793 -0.00001 0.00004 -0.00001 0.00003 2.65796 R10 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R11 2.64382 -0.00001 -0.00002 -0.00001 -0.00003 2.64378 R12 2.57445 0.00001 -0.00002 0.00002 0.00000 2.57445 R13 2.61622 0.00000 0.00002 -0.00001 0.00001 2.61623 R14 2.60130 -0.00001 0.00003 -0.00003 0.00000 2.60130 R15 2.86808 0.00000 -0.00004 -0.00001 -0.00005 2.86803 R16 2.90110 0.00002 0.00002 0.00004 0.00006 2.90116 R17 2.95038 -0.00001 0.00000 -0.00003 -0.00003 2.95035 R18 2.93756 -0.00001 0.00003 -0.00004 -0.00002 2.93755 R19 2.95389 -0.00002 -0.00004 -0.00005 -0.00008 2.95380 R20 2.91223 0.00001 0.00000 0.00002 0.00003 2.91226 R21 2.71603 0.00000 -0.00002 0.00002 0.00000 2.71603 R22 2.09094 0.00000 -0.00002 0.00000 -0.00001 2.09093 R23 2.79066 -0.00002 0.00006 -0.00008 -0.00002 2.79065 R24 2.75882 0.00000 0.00003 0.00002 0.00004 2.75886 R25 2.74035 -0.00002 0.00000 -0.00003 -0.00002 2.74032 R26 2.90798 0.00000 0.00001 0.00001 0.00002 2.90800 R27 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 R28 2.08173 0.00000 0.00000 -0.00001 -0.00001 2.08173 R29 2.06761 0.00000 0.00000 -0.00001 0.00000 2.06760 R30 2.06984 0.00001 -0.00001 0.00002 0.00001 2.06985 R31 2.07103 0.00000 0.00000 0.00001 0.00001 2.07104 R32 2.09623 0.00001 -0.00001 0.00002 0.00001 2.09624 R33 2.07094 0.00000 0.00000 0.00001 0.00001 2.07095 R34 2.91431 0.00000 -0.00001 -0.00001 -0.00003 2.91428 R35 2.06700 0.00000 -0.00001 0.00001 0.00000 2.06700 R36 2.07654 0.00000 0.00001 -0.00001 0.00000 2.07654 R37 2.87249 0.00000 0.00001 -0.00001 0.00000 2.87249 R38 2.07455 0.00000 0.00000 -0.00001 0.00000 2.07455 R39 2.06616 0.00001 -0.00001 0.00002 0.00002 2.06618 R40 2.92582 0.00000 0.00003 0.00000 0.00002 2.92585 R41 2.28990 -0.00001 0.00001 -0.00001 0.00000 2.28990 R42 2.06899 0.00000 -0.00001 0.00001 0.00000 2.06899 R43 2.74335 0.00003 -0.00005 0.00007 0.00002 2.74337 R44 1.83579 -0.00001 0.00001 -0.00001 0.00000 1.83579 R45 2.67846 0.00001 0.00001 0.00001 0.00003 2.67848 R46 2.07606 0.00000 0.00000 0.00000 0.00000 2.07605 R47 2.07564 0.00000 0.00000 -0.00001 -0.00001 2.07563 R48 2.06256 0.00000 0.00000 0.00000 0.00000 2.06257 A1 1.93757 0.00000 0.00005 0.00001 0.00006 1.93763 A2 1.91487 0.00000 -0.00003 0.00001 -0.00001 1.91486 A3 1.94119 0.00000 0.00003 0.00001 0.00004 1.94123 A4 1.92695 0.00000 -0.00001 -0.00002 -0.00003 1.92691 A5 1.88946 0.00000 -0.00007 -0.00001 -0.00008 1.88938 A6 1.85193 0.00000 0.00002 0.00001 0.00003 1.85195 A7 2.19503 0.00000 0.00002 0.00001 0.00003 2.19505 A8 2.05858 0.00000 -0.00002 -0.00002 -0.00004 2.05854 A9 2.02443 0.00000 0.00000 0.00000 0.00001 2.02443 A10 2.11350 0.00000 0.00000 -0.00001 -0.00001 2.11349 A11 2.09739 0.00000 -0.00001 -0.00002 -0.00002 2.09737 A12 2.07218 0.00000 0.00001 0.00002 0.00003 2.07221 A13 2.12872 0.00000 0.00000 0.00001 0.00001 2.12873 A14 2.06959 0.00000 0.00002 -0.00001 0.00002 2.06961 A15 2.08397 0.00000 -0.00002 0.00000 -0.00002 2.08394 A16 2.03027 0.00000 -0.00002 0.00000 -0.00002 2.03026 A17 2.19945 0.00000 0.00000 0.00001 0.00000 2.19945 A18 2.05327 0.00000 0.00002 -0.00001 0.00001 2.05329 A19 2.10849 0.00000 0.00003 -0.00001 0.00001 2.10850 A20 2.21367 0.00000 -0.00002 0.00002 0.00000 2.21367 A21 1.96001 0.00000 -0.00001 -0.00001 -0.00002 1.95999 A22 2.15477 0.00000 -0.00002 0.00001 -0.00001 2.15477 A23 2.24105 0.00000 0.00000 0.00000 0.00000 2.24105 A24 1.88525 0.00000 0.00002 0.00000 0.00001 1.88526 A25 1.87538 0.00000 0.00004 0.00001 0.00005 1.87543 A26 1.95084 0.00000 -0.00003 -0.00002 -0.00005 1.95079 A27 1.70141 0.00000 0.00002 0.00001 0.00003 1.70144 A28 1.91234 0.00000 0.00000 -0.00001 -0.00002 1.91233 A29 2.07522 0.00000 -0.00002 0.00000 -0.00002 2.07519 A30 1.93767 0.00000 0.00000 0.00002 0.00001 1.93768 A31 1.83629 0.00000 0.00000 0.00000 0.00001 1.83630 A32 1.94918 0.00000 0.00001 0.00000 0.00001 1.94920 A33 1.88101 0.00000 0.00002 -0.00006 -0.00004 1.88097 A34 1.98461 0.00001 -0.00005 0.00004 -0.00001 1.98460 A35 1.92995 -0.00001 0.00000 -0.00003 -0.00003 1.92992 A36 1.88075 0.00000 0.00002 0.00004 0.00006 1.88080 A37 1.96232 -0.00001 0.00004 -0.00003 0.00001 1.96233 A38 1.89789 0.00000 -0.00004 -0.00008 -0.00012 1.89777 A39 1.86563 0.00000 0.00004 0.00001 0.00005 1.86568 A40 1.85502 0.00000 0.00004 0.00002 0.00006 1.85508 A41 1.95872 0.00001 -0.00001 0.00005 0.00004 1.95876 A42 1.92415 0.00000 -0.00007 0.00003 -0.00004 1.92411 A43 2.05921 0.00000 0.00002 0.00001 0.00003 2.05924 A44 1.96870 0.00001 0.00000 0.00007 0.00007 1.96876 A45 1.96717 0.00000 -0.00007 0.00005 -0.00002 1.96715 A46 1.94869 0.00000 0.00007 0.00005 0.00013 1.94882 A47 1.86529 0.00001 -0.00001 0.00003 0.00002 1.86531 A48 1.95946 0.00000 -0.00004 -0.00003 -0.00007 1.95939 A49 1.90525 -0.00001 -0.00001 -0.00003 -0.00004 1.90521 A50 1.91506 0.00000 -0.00003 -0.00004 -0.00006 1.91500 A51 1.86698 0.00000 0.00001 0.00002 0.00003 1.86701 A52 1.98056 0.00000 0.00002 0.00003 0.00005 1.98061 A53 1.88912 0.00000 0.00000 -0.00001 -0.00001 1.88911 A54 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A55 1.92932 0.00000 0.00003 -0.00005 -0.00002 1.92930 A56 1.88652 0.00000 -0.00004 0.00002 -0.00002 1.88650 A57 1.87196 0.00000 -0.00001 -0.00002 -0.00003 1.87193 A58 1.91532 0.00001 -0.00002 0.00004 0.00002 1.91534 A59 1.97949 0.00000 0.00000 0.00001 0.00001 1.97950 A60 1.92508 0.00001 -0.00003 0.00006 0.00003 1.92510 A61 1.88143 0.00000 0.00001 -0.00004 -0.00003 1.88140 A62 1.87860 -0.00001 0.00001 -0.00004 -0.00003 1.87857 A63 1.88066 0.00000 0.00003 -0.00003 0.00000 1.88066 A64 1.91774 0.00000 0.00004 0.00007 0.00011 1.91785 A65 1.94254 0.00000 -0.00004 0.00000 -0.00004 1.94250 A66 1.90809 0.00000 -0.00003 0.00004 0.00001 1.90810 A67 1.91042 0.00000 0.00002 -0.00006 -0.00004 1.91038 A68 1.91868 0.00000 0.00002 -0.00002 0.00000 1.91868 A69 1.86573 0.00000 0.00000 -0.00004 -0.00004 1.86568 A70 1.92776 0.00000 0.00010 0.00004 0.00013 1.92789 A71 1.89372 0.00001 0.00004 0.00000 0.00004 1.89376 A72 1.95532 0.00000 0.00000 0.00000 0.00000 1.95532 A73 1.90303 -0.00001 -0.00008 -0.00004 -0.00012 1.90291 A74 1.88686 0.00000 -0.00002 0.00004 0.00002 1.88688 A75 1.89638 0.00000 -0.00005 -0.00004 -0.00008 1.89630 A76 2.01979 0.00000 0.00008 0.00000 0.00008 2.01987 A77 2.14726 0.00000 -0.00002 0.00001 -0.00002 2.14725 A78 2.11613 0.00000 -0.00005 -0.00001 -0.00006 2.11607 A79 1.98429 0.00001 0.00004 0.00003 0.00007 1.98436 A80 1.97305 0.00000 -0.00003 0.00002 -0.00001 1.97304 A81 1.83333 0.00000 0.00003 -0.00003 0.00000 1.83332 A82 1.89251 -0.00001 -0.00002 -0.00004 -0.00006 1.89245 A83 1.90794 0.00000 -0.00001 0.00002 0.00001 1.90794 A84 1.86785 0.00000 -0.00001 0.00001 0.00000 1.86785 A85 1.82857 0.00000 0.00002 0.00000 0.00003 1.82860 A86 1.87420 0.00000 0.00004 -0.00006 -0.00002 1.87418 A87 2.05659 0.00001 0.00001 0.00003 0.00003 2.05663 A88 1.94861 0.00000 -0.00001 0.00001 0.00000 1.94861 A89 1.94725 0.00000 0.00000 -0.00001 -0.00002 1.94724 A90 1.84737 0.00000 -0.00001 0.00000 -0.00001 1.84736 A91 1.90430 0.00000 0.00000 0.00003 0.00003 1.90433 A92 1.90711 0.00000 0.00000 -0.00003 -0.00002 1.90709 A93 1.90798 0.00000 0.00001 0.00000 0.00002 1.90800 D1 2.97795 0.00000 0.00009 -0.00010 -0.00001 2.97795 D2 -0.27727 0.00000 0.00003 -0.00013 -0.00010 -0.27737 D3 -1.17062 0.00000 0.00009 -0.00011 -0.00002 -1.17063 D4 1.85735 0.00000 0.00003 -0.00014 -0.00011 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-0.00023 -0.00046 -0.00069 1.04992 D151 3.12434 0.00000 -0.00022 -0.00047 -0.00068 3.12366 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001980 0.001800 NO RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-3.766906D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003706 0.063800 -0.047267 2 6 0 0.061562 -0.003664 1.466678 3 6 0 1.227007 -0.004343 2.241533 4 6 0 1.167209 0.087300 3.640295 5 6 0 -0.051883 0.239320 4.325158 6 6 0 -1.208060 0.255961 3.537590 7 6 0 -1.135734 0.068096 2.167853 8 6 0 -2.551135 0.056621 1.620211 9 6 0 -2.503039 0.654993 0.207216 10 6 0 -1.437056 -0.191855 -0.560745 11 1 0 -1.497303 0.120540 -1.620491 12 7 0 -1.684237 -1.642828 -0.440921 13 6 0 -2.924906 -2.076213 0.194932 14 6 0 -3.135503 -1.389722 1.555971 15 1 0 -2.680221 -1.978909 2.357653 16 1 0 -4.212094 -1.349455 1.753583 17 1 0 -2.843259 -3.159996 0.346963 18 1 0 -3.804110 -1.906865 -0.446823 19 6 0 -1.401762 -2.364150 -1.666784 20 1 0 -1.401317 -3.442313 -1.470159 21 1 0 -2.136953 -2.166986 -2.473706 22 1 0 -0.409292 -2.095430 -2.045977 23 6 0 -2.190713 2.163795 0.238206 24 6 0 -3.220081 2.894450 1.124119 25 6 0 -3.123603 2.409179 2.561397 26 6 0 -3.216337 0.876619 2.761055 27 1 0 -4.266167 0.611622 2.923416 28 8 0 -2.493246 0.504374 3.963589 29 8 0 -2.982023 3.158253 3.503314 30 1 0 -4.225673 2.678634 0.740212 31 1 0 -3.069279 3.977369 1.120176 32 1 0 -1.182894 2.353134 0.618823 33 1 0 -2.226102 2.563574 -0.784735 34 8 0 -3.802302 0.488246 -0.384252 35 1 0 -3.734177 0.757677 -1.315108 36 8 0 -0.201190 0.393527 5.670481 37 6 0 0.971558 0.447142 6.464701 38 1 0 1.547056 -0.486504 6.401198 39 1 0 1.616853 1.287678 6.175705 40 1 0 0.629920 0.590531 7.491353 41 1 0 2.095652 0.082312 4.200692 42 1 0 2.201726 -0.060673 1.762580 43 1 0 0.364158 1.045435 -0.389031 44 1 0 0.667729 -0.679686 -0.503308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516552 0.000000 3 C 2.596097 1.399523 0.000000 4 C 3.866834 2.440357 1.403036 0.000000 5 C 4.376299 2.871030 2.456913 1.406531 0.000000 6 C 3.788998 2.442954 2.770754 2.383464 1.399030 7 C 2.491004 1.389357 2.365000 2.733496 2.420334 8 C 3.050860 2.617898 3.829375 4.231756 3.687326 9 C 2.588057 2.932107 4.299583 5.057571 4.810239 10 C 1.550747 2.528184 3.871067 4.950643 5.096730 11 H 2.175151 3.460650 4.727864 5.897169 6.119974 12 N 2.432426 3.061635 4.284337 5.270713 5.377971 13 C 3.635256 3.851206 5.071450 5.770331 5.538476 14 C 3.812838 3.485735 4.628257 5.003931 4.453188 15 H 4.142435 3.494682 4.379364 4.551605 3.962294 16 H 4.797220 4.489721 5.624166 5.878847 5.142427 17 H 4.318969 4.433303 5.487678 6.121668 5.930697 18 H 4.306116 4.714561 6.013235 6.737599 6.438720 19 C 3.239309 4.187099 5.268213 6.385476 6.671101 20 H 4.036278 4.752824 5.701262 6.721029 6.997220 21 H 3.930195 5.004004 6.182777 7.306182 7.507488 22 H 2.971142 4.115330 5.043101 6.291531 6.794863 23 C 3.050729 3.358536 4.516078 5.211687 4.998137 24 C 4.447193 4.391536 5.424777 5.784423 5.228178 25 C 4.699573 4.143126 4.985500 4.996620 4.153866 26 C 4.349256 3.632483 4.559529 4.539996 3.586968 27 H 5.230381 4.607591 5.569501 5.505488 4.456868 28 O 4.745087 3.608284 4.130927 3.698297 2.482185 29 O 5.576455 4.838286 5.413875 5.163878 4.216790 30 H 5.034394 5.109095 6.259717 6.648960 6.018522 31 H 5.110987 5.076500 5.964021 6.279448 5.774911 32 H 2.663220 2.796788 3.741458 4.448177 4.414104 33 H 3.429981 4.110107 5.260842 6.101425 6.019999 34 O 3.844400 4.312466 5.694852 6.407322 6.025458 35 H 4.007575 4.767139 6.151726 7.002072 6.755782 36 O 5.730911 4.230692 3.735737 2.467376 1.362339 37 C 6.594651 5.100152 4.254908 2.853951 2.380813 38 H 6.653380 5.175839 4.199728 2.845368 2.719075 39 H 6.544120 5.124591 4.159207 2.841019 2.703379 40 H 7.582900 6.080526 5.317047 3.920786 3.257759 41 H 4.735159 3.408774 2.144844 1.084470 2.156860 42 H 2.849971 2.161275 1.087495 2.148938 3.425719 43 H 1.100152 2.153098 2.960813 4.218814 4.800676 44 H 1.096208 2.169168 2.881499 4.243489 4.967544 6 7 8 9 10 6 C 0.000000 7 C 1.384451 0.000000 8 C 2.349453 1.517696 0.000000 9 C 3.595496 2.461314 1.535225 0.000000 10 C 4.129084 2.757466 2.461601 1.563085 0.000000 11 H 5.167959 3.805921 3.408342 2.153522 1.106473 12 N 4.434039 3.167620 2.808541 2.523984 1.476746 13 C 4.422664 3.419300 2.592317 2.763622 2.517052 14 C 3.217160 2.549256 1.561256 2.529824 2.966495 15 H 2.924748 2.571321 2.168840 3.404880 3.640889 16 H 3.845030 3.412486 2.180281 3.054493 3.794336 17 H 4.952044 4.080669 3.471761 3.832678 3.407522 18 H 5.224255 4.225782 3.114138 2.946807 2.925267 19 C 5.829924 4.548740 4.240934 3.720203 2.437916 20 H 6.228333 5.062473 4.807806 4.562377 3.375468 21 H 6.547457 5.248057 4.677193 3.909594 2.837326 22 H 6.110917 4.792174 4.760226 4.126194 2.624083 23 C 3.935909 3.037841 2.545589 1.541101 2.599117 24 C 4.103010 3.663627 2.957510 2.523892 3.942489 25 C 3.042795 3.096315 2.597706 3.000739 4.399725 26 C 2.240848 2.309655 1.554482 2.660828 3.916865 27 H 3.139382 3.265869 2.224344 3.238556 4.559476 28 O 1.376549 2.292999 2.386474 3.759405 4.697858 29 O 3.401678 3.839441 3.654020 4.166534 5.488782 30 H 4.775003 4.289614 3.233176 2.710475 4.208156 31 H 4.812162 4.485381 3.986323 3.491749 4.782476 32 H 3.594158 2.760999 2.854616 2.189951 2.816548 33 H 5.004396 4.016726 3.489158 2.168719 2.874918 34 O 4.707961 3.714882 2.401997 1.437262 2.467402 35 H 5.493785 4.399824 3.241476 1.960540 2.597584 36 O 2.362612 3.639736 4.694724 5.934150 6.379515 37 C 3.654486 4.800756 6.002579 7.160458 7.454303 38 H 4.042545 5.042435 6.320442 7.488103 7.580263 39 H 4.000528 5.012684 6.296043 7.279881 7.542887 40 H 4.372910 5.632949 6.698841 7.929580 8.349898 41 H 3.374073 3.817655 5.315276 6.117497 5.935189 42 H 3.857144 3.364442 4.756439 5.006611 4.319234 43 H 4.302732 3.121302 3.676104 2.954450 2.191973 44 H 4.552239 3.308588 3.925884 3.512831 2.161342 11 12 13 14 15 11 H 0.000000 12 N 2.129741 0.000000 13 C 3.187402 1.459928 0.000000 14 C 3.880013 2.481494 1.538847 0.000000 15 H 4.651087 2.989474 2.178693 1.094128 0.000000 16 H 4.573330 3.360353 2.148121 1.095317 1.762880 17 H 4.055169 2.065404 1.097436 2.163557 2.337611 18 H 3.287739 2.136261 1.101603 2.173858 3.022152 19 C 2.486957 1.450116 2.422572 3.787019 4.240161 20 H 3.567314 2.092252 2.638196 4.046973 4.292935 21 H 2.523866 2.147535 2.784015 4.223688 4.865444 22 H 2.505060 2.099176 3.369028 4.572120 4.956073 23 C 2.847888 3.899758 4.303322 3.905972 4.679067 24 C 4.265610 5.039351 5.065373 4.306713 5.055955 25 C 5.036954 5.244468 5.075271 3.929716 4.415134 26 C 4.767041 4.352883 3.922899 2.568085 2.933290 27 H 5.343675 4.802881 4.058086 2.674637 3.089686 28 O 5.685172 4.966355 4.587869 3.129971 2.963222 29 O 6.138850 6.347568 6.192600 4.949725 5.272007 30 H 4.422755 5.150631 4.959626 4.290157 5.166937 31 H 4.985729 5.995163 6.125584 5.385161 6.095897 32 H 3.177712 4.164386 4.778431 4.324337 4.902256 33 H 2.682918 4.255072 4.793297 4.683424 5.542109 34 O 2.641309 3.005143 2.771593 2.781340 3.855381 35 H 2.345807 3.275497 3.311506 3.634946 4.699883 36 O 7.410311 6.610250 6.595444 5.359044 4.769578 37 C 8.460040 7.688227 7.801267 6.658652 6.007417 38 H 8.601402 7.654602 7.813024 6.798410 6.037168 39 H 8.475899 7.953918 8.228790 7.148098 6.611578 40 H 9.368653 8.559450 8.543188 7.302641 6.626758 41 H 6.840830 6.229626 6.775791 6.043708 5.518549 42 H 5.016057 4.739129 5.727327 5.504096 5.278935 43 H 2.415980 3.380144 4.572050 4.686219 5.095015 44 H 2.564337 2.542297 3.917250 4.382847 4.591497 16 17 18 19 20 16 H 0.000000 17 H 2.670271 0.000000 18 H 2.306283 1.767390 0.000000 19 C 4.541638 2.601242 2.732890 0.000000 20 H 4.761620 2.336842 3.029559 1.095945 0.000000 21 H 4.779596 3.072640 2.637297 1.109280 1.781776 22 H 5.427194 3.575425 3.757345 1.095899 1.769117 23 C 4.327271 5.364737 4.431996 4.975311 5.913552 24 C 4.403526 6.115741 5.085428 6.224813 7.084683 25 C 3.995585 5.999835 5.304782 6.605067 7.311611 26 C 2.638547 4.718187 4.287626 5.779362 6.312736 27 H 2.284131 4.784128 4.232586 6.174947 6.629121 28 O 3.357863 5.160436 5.194629 6.412556 6.803989 29 O 4.989395 7.064140 6.475711 7.728135 8.414365 30 H 4.153625 6.012929 4.755372 6.260812 7.094273 31 H 5.484732 7.182682 6.133488 7.124789 8.033903 32 H 4.916594 5.764141 5.114095 5.246396 6.164313 33 H 5.069419 5.866931 4.752801 5.073461 6.100881 34 O 2.848757 3.842410 2.395929 3.942543 4.732147 35 H 3.753036 4.347917 2.803319 3.912754 4.806890 36 O 5.870896 6.924442 7.462857 7.929792 8.194065 37 C 7.231365 8.061699 8.724536 8.925081 9.149885 38 H 7.450692 7.942051 8.806122 8.792804 8.909992 39 H 7.777291 8.581878 9.135088 9.162561 9.483744 40 H 7.754395 8.784744 9.429329 9.835107 10.034861 41 H 6.915631 7.053838 7.769389 7.255643 7.537262 42 H 6.542028 6.087828 6.660327 5.481941 5.904914 43 H 5.591813 5.339931 5.108217 4.046776 4.942228 44 H 5.418008 4.382001 4.637510 2.910994 3.584390 21 22 23 24 25 21 H 0.000000 22 H 1.781259 0.000000 23 C 5.110090 5.150917 0.000000 24 C 6.303621 6.545910 1.542173 0.000000 25 C 6.875101 6.991915 2.515494 1.520054 0.000000 26 C 6.150717 6.310320 3.012225 2.598311 1.548291 27 H 6.432973 6.848246 3.731904 3.089186 2.160491 28 O 6.978673 6.871444 4.089460 3.781976 2.447810 29 O 8.049664 8.063173 3.503720 2.405584 1.211762 30 H 6.178353 6.717090 2.158270 1.097805 2.145665 31 H 7.179019 7.347036 2.199727 1.093376 2.130561 32 H 5.559266 5.243027 1.093809 2.167597 2.746468 33 H 5.023819 5.157310 1.098855 2.177429 3.467844 34 O 3.766890 4.577032 2.406686 2.898962 3.581544 35 H 3.528048 4.441762 2.602352 3.283279 4.257646 36 O 8.753924 8.110607 6.049931 6.003143 4.719084 37 C 9.817924 8.989053 7.191391 7.216715 5.987965 38 H 9.754991 8.818770 7.679679 7.874262 6.704036 39 H 10.041816 9.118484 7.107675 7.176083 6.065716 40 H 10.703358 9.962681 7.939727 7.789237 6.457622 41 H 8.217169 7.073767 6.197321 6.755030 5.944932 42 H 6.419253 5.046065 5.154173 6.207767 5.924306 43 H 4.573956 3.634381 2.858588 4.307580 4.767525 44 H 3.736411 2.354598 4.099502 5.526123 5.771282 26 27 28 29 30 26 C 0.000000 27 H 1.094863 0.000000 28 O 1.451728 2.058327 0.000000 29 O 2.410748 2.910436 2.737486 0.000000 30 H 2.889606 3.006752 4.256626 3.067806 0.000000 31 H 3.511234 4.001558 4.525318 2.521490 1.779981 32 H 3.302143 4.224995 4.040099 3.493619 3.062546 33 H 4.049569 4.660726 5.182495 4.394591 2.517337 34 O 3.222909 3.342314 4.540662 4.786958 2.498291 35 H 4.110646 4.274276 5.428510 5.435596 2.855868 36 O 4.217731 4.911005 2.859946 4.480330 6.762080 37 C 5.607131 6.324675 4.273606 5.634780 8.047394 38 H 6.148061 6.862536 4.821599 6.495732 8.682698 39 H 5.931993 6.756061 4.732857 5.638296 8.100275 40 H 6.103381 6.696130 4.712399 5.961860 8.574081 41 H 5.560639 6.510325 4.614362 5.977501 7.659958 42 H 5.588459 6.605540 5.215983 6.345305 7.061196 43 H 4.771948 5.709677 5.234770 5.550791 5.000908 44 H 5.306988 6.144366 5.598833 6.641046 6.063830 31 32 33 34 35 31 H 0.000000 32 H 2.539280 0.000000 33 H 2.517628 1.761404 0.000000 34 O 3.869703 3.368273 2.636622 0.000000 35 H 4.091347 3.576957 2.411814 0.971456 0.000000 36 O 6.463369 5.506637 7.104871 7.045337 7.836649 37 C 7.573297 6.515272 8.201137 8.348628 9.097572 38 H 8.314199 6.996573 8.670486 8.695291 9.432963 39 H 7.399503 6.312901 8.052574 8.546308 9.220993 40 H 8.108430 7.322891 8.974597 9.037710 9.829905 41 H 7.165023 5.360530 7.049021 7.481467 8.054010 42 H 6.670979 4.311647 5.742922 6.399887 6.736232 43 H 4.760508 2.262568 3.028329 4.203554 4.211505 44 H 6.187818 3.725853 4.355708 4.621624 4.701256 36 37 38 39 40 36 O 0.000000 37 C 1.417392 0.000000 38 H 2.089201 1.098601 0.000000 39 H 2.088071 1.098374 1.789816 0.000000 40 H 2.011250 1.091463 1.785939 1.786332 0.000000 41 H 2.744561 2.553904 2.338105 2.362802 3.638008 42 H 4.609988 4.886832 4.703902 4.651429 5.976075 43 H 6.120645 6.906558 7.060687 6.687578 7.897976 44 H 6.326332 7.065069 6.962954 7.027131 8.095028 41 42 43 44 41 H 0.000000 42 H 2.444603 0.000000 43 H 4.999123 3.038020 0.000000 44 H 4.974658 2.805455 1.755351 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.192025 -1.520138 -1.579285 2 6 0 0.180163 -1.415043 -0.942114 3 6 0 1.314412 -2.143847 -1.317597 4 6 0 2.573281 -1.859684 -0.767135 5 6 0 2.768124 -0.801950 0.139267 6 6 0 1.629340 -0.070282 0.492990 7 6 0 0.380444 -0.426313 0.013194 8 6 0 -0.644993 0.500401 0.640157 9 6 0 -1.771318 0.700864 -0.383622 10 6 0 -2.249129 -0.740274 -0.755175 11 1 0 -3.159478 -0.616079 -1.371715 12 7 0 -2.548385 -1.555023 0.439568 13 6 0 -2.532853 -0.893868 1.741114 14 6 0 -1.235272 -0.095306 1.957057 15 1 0 -0.470031 -0.724518 2.421400 16 1 0 -1.450791 0.721782 2.653936 17 1 0 -2.600450 -1.683428 2.500319 18 1 0 -3.403469 -0.234360 1.884661 19 6 0 -3.704760 -2.411505 0.260483 20 1 0 -3.761281 -3.133863 1.082736 21 1 0 -4.664444 -1.855967 0.230676 22 1 0 -3.617369 -2.977924 -0.673609 23 6 0 -1.299162 1.528670 -1.594736 24 6 0 -0.726517 2.878339 -1.116440 25 6 0 0.500296 2.656744 -0.246734 26 6 0 0.313060 1.686030 0.944846 27 1 0 0.009506 2.268107 1.821069 28 8 0 1.586966 1.068167 1.265664 29 8 0 1.565168 3.195346 -0.457259 30 1 0 -1.495458 3.393498 -0.526086 31 1 0 -0.438673 3.521211 -1.952700 32 1 0 -0.538102 0.993164 -2.169574 33 1 0 -2.148065 1.700466 -2.271001 34 8 0 -2.826558 1.431983 0.262640 35 1 0 -3.582017 1.451730 -0.347785 36 8 0 3.958923 -0.417723 0.678095 37 6 0 5.125149 -1.111619 0.268919 38 1 0 5.080389 -2.175069 0.540940 39 1 0 5.288194 -1.023941 -0.813742 40 1 0 5.954339 -0.639004 0.798416 41 1 0 3.424610 -2.450609 -1.086700 42 1 0 1.234663 -2.935618 -2.058801 43 1 0 -1.152421 -1.139272 -2.610647 44 1 0 -1.516392 -2.564658 -1.653015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4272596 0.2483087 0.1970743 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2150.7422811352 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.96D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000000 0.000021 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) = -1054.15219783 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0092 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 0.000007523 0.000000402 0.000006135 2 6 0.000000382 0.000000235 0.000009423 3 6 -0.000007768 0.000000259 0.000009323 4 6 -0.000015721 0.000002164 -0.000004314 5 6 0.000009920 0.000003664 -0.000016002 6 6 -0.000018305 0.000005252 -0.000000637 7 6 0.000014523 0.000009049 0.000000365 8 6 -0.000003788 -0.000000934 0.000022889 9 6 0.000019872 -0.000000397 -0.000001855 10 6 -0.000020530 -0.000028894 0.000003772 11 1 0.000003212 0.000001169 -0.000002090 12 7 -0.000002501 0.000016340 -0.000020566 13 6 0.000011221 -0.000004873 -0.000000039 14 6 0.000006751 0.000005828 -0.000001341 15 1 0.000000304 -0.000002230 0.000001675 16 1 -0.000000802 -0.000002448 -0.000000480 17 1 0.000002090 -0.000002071 0.000002663 18 1 0.000001523 -0.000004835 -0.000000189 19 6 0.000000331 0.000007612 0.000022727 20 1 0.000004754 -0.000004135 0.000000512 21 1 0.000001212 -0.000004018 -0.000002748 22 1 0.000003117 -0.000001157 0.000000075 23 6 -0.000014120 -0.000005425 -0.000001471 24 6 0.000012630 -0.000016646 -0.000001917 25 6 -0.000008077 0.000004474 0.000004404 26 6 -0.000002083 -0.000000338 -0.000045632 27 1 -0.000002219 0.000001591 0.000002690 28 8 0.000020965 -0.000009517 0.000020660 29 8 -0.000004768 -0.000001856 -0.000003246 30 1 -0.000007713 0.000001117 0.000001281 31 1 -0.000004867 0.000000547 -0.000004851 32 1 0.000000308 -0.000002430 -0.000001421 33 1 0.000001774 0.000000970 -0.000001901 34 8 -0.000002329 0.000007415 -0.000014545 35 1 -0.000000096 -0.000004703 0.000006917 36 8 -0.000003128 -0.000002788 0.000005696 37 6 0.000000627 0.000007384 -0.000003392 38 1 -0.000002978 0.000003077 0.000003081 39 1 -0.000003446 0.000005321 -0.000000023 40 1 -0.000002144 0.000005018 0.000002728 41 1 0.000000848 0.000003793 0.000001932 42 1 -0.000000085 0.000002530 -0.000000460 43 1 -0.000000001 0.000002542 -0.000001161 44 1 0.000003580 0.000001941 0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045632 RMS 0.000008745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021971 RMS 0.000003364 Search for a local minimum. Step number 27 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 19 20 21 22 23 24 25 26 27 DE= -1.73D-08 DEPred=-3.77D-08 R= 4.59D-01 Trust test= 4.59D-01 RLast= 2.85D-03 DXMaxT set to 1.21D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 0 -1 0 -1 0 0 -1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00253 0.00332 0.00352 0.00407 0.00613 Eigenvalues --- 0.00683 0.00921 0.01047 0.01464 0.01729 Eigenvalues --- 0.01798 0.01899 0.02112 0.02310 0.02471 Eigenvalues --- 0.02623 0.02723 0.02774 0.02798 0.02824 Eigenvalues --- 0.03043 0.03285 0.03703 0.04144 0.04355 Eigenvalues --- 0.04434 0.04544 0.04831 0.04957 0.04958 Eigenvalues --- 0.05281 0.05344 0.05678 0.05798 0.06040 Eigenvalues --- 0.06446 0.06543 0.07085 0.07098 0.07512 Eigenvalues --- 0.07731 0.07781 0.07921 0.08236 0.08400 Eigenvalues --- 0.08521 0.09043 0.09193 0.09427 0.09840 Eigenvalues --- 0.10078 0.10125 0.10573 0.10660 0.11521 Eigenvalues --- 0.11757 0.13449 0.14217 0.15866 0.15966 Eigenvalues --- 0.15988 0.16003 0.16021 0.16037 0.16062 Eigenvalues --- 0.16187 0.16528 0.16795 0.17746 0.18616 Eigenvalues --- 0.19813 0.20926 0.22324 0.22656 0.23701 Eigenvalues --- 0.24123 0.24571 0.24864 0.24986 0.25320 Eigenvalues --- 0.25467 0.26803 0.27243 0.27396 0.27814 Eigenvalues --- 0.28299 0.28932 0.29357 0.29540 0.30702 Eigenvalues --- 0.31692 0.31909 0.31947 0.31953 0.31973 Eigenvalues --- 0.31987 0.32009 0.32026 0.32034 0.32054 Eigenvalues --- 0.32090 0.32098 0.32152 0.32231 0.32330 Eigenvalues --- 0.32662 0.32835 0.33314 0.33421 0.33621 Eigenvalues --- 0.34196 0.35958 0.36867 0.37535 0.43140 Eigenvalues --- 0.44516 0.45789 0.46774 0.49389 0.50319 Eigenvalues --- 0.54708 0.54930 0.55634 0.59864 0.64640 Eigenvalues --- 0.99525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.48594 -0.46295 -0.09533 0.09095 -0.01862 Iteration 1 RMS(Cart)= 0.00017092 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 2.86587 0.00000 -0.00001 0.00000 -0.00001 2.86586 R2 2.93049 0.00001 0.00004 0.00003 0.00007 2.93056 R3 2.07899 0.00000 0.00000 0.00000 0.00000 2.07899 R4 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R5 2.64471 -0.00001 0.00000 -0.00001 0.00000 2.64471 R6 2.62550 -0.00001 -0.00001 0.00000 -0.00002 2.62548 R7 2.65135 -0.00001 -0.00003 0.00000 -0.00003 2.65133 R8 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R9 2.65796 -0.00001 0.00001 -0.00001 -0.00001 2.65795 R10 2.04935 0.00000 0.00000 0.00000 0.00001 2.04936 R11 2.64378 0.00000 -0.00001 0.00000 -0.00001 2.64377 R12 2.57445 0.00000 0.00000 0.00000 0.00000 2.57445 R13 2.61623 0.00000 0.00000 0.00000 0.00000 2.61624 R14 2.60130 -0.00001 -0.00001 -0.00001 -0.00003 2.60127 R15 2.86803 0.00000 -0.00002 -0.00001 -0.00003 2.86800 R16 2.90116 0.00001 0.00003 0.00001 0.00004 2.90119 R17 2.95035 0.00000 -0.00002 -0.00001 -0.00002 2.95032 R18 2.93755 -0.00001 -0.00003 -0.00004 -0.00006 2.93748 R19 2.95380 -0.00001 -0.00004 -0.00002 -0.00006 2.95374 R20 2.91226 -0.00001 0.00000 -0.00003 -0.00003 2.91223 R21 2.71603 0.00000 0.00000 0.00002 0.00002 2.71605 R22 2.09093 0.00000 0.00000 0.00001 0.00001 2.09094 R23 2.79065 -0.00002 -0.00004 -0.00004 -0.00008 2.79056 R24 2.75886 -0.00001 0.00002 -0.00003 -0.00001 2.75885 R25 2.74032 -0.00002 -0.00002 -0.00004 -0.00007 2.74026 R26 2.90800 0.00000 0.00001 0.00001 0.00002 2.90802 R27 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 R28 2.08173 0.00000 0.00000 0.00001 0.00000 2.08173 R29 2.06760 0.00000 0.00000 0.00000 0.00000 2.06761 R30 2.06985 0.00000 0.00001 -0.00001 0.00000 2.06985 R31 2.07104 0.00000 0.00001 0.00000 0.00001 2.07104 R32 2.09624 0.00000 0.00001 0.00001 0.00001 2.09625 R33 2.07095 0.00000 0.00001 0.00000 0.00000 2.07095 R34 2.91428 0.00000 -0.00003 0.00000 -0.00003 2.91426 R35 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R36 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 R37 2.87249 0.00000 -0.00001 -0.00001 -0.00001 2.87247 R38 2.07455 0.00000 0.00000 0.00001 0.00001 2.07457 R39 2.06618 0.00000 0.00001 -0.00001 0.00001 2.06619 R40 2.92585 0.00000 0.00001 -0.00001 0.00000 2.92584 R41 2.28990 0.00000 0.00000 0.00000 0.00000 2.28990 R42 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R43 2.74337 0.00002 0.00005 0.00004 0.00009 2.74345 R44 1.83579 -0.00001 -0.00001 0.00000 -0.00001 1.83578 R45 2.67848 0.00000 0.00001 0.00000 0.00001 2.67849 R46 2.07605 0.00000 0.00000 0.00000 0.00000 2.07606 R47 2.07563 0.00000 0.00000 0.00000 0.00000 2.07562 R48 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A1 1.93763 0.00000 0.00003 0.00000 0.00003 1.93766 A2 1.91486 0.00000 0.00000 -0.00001 -0.00001 1.91485 A3 1.94123 0.00000 0.00002 0.00001 0.00002 1.94125 A4 1.92691 0.00000 -0.00003 -0.00001 -0.00004 1.92688 A5 1.88938 0.00000 -0.00002 0.00001 -0.00001 1.88937 A6 1.85195 0.00000 0.00001 -0.00001 0.00000 1.85195 A7 2.19505 0.00000 0.00001 0.00001 0.00002 2.19507 A8 2.05854 0.00000 -0.00002 0.00000 -0.00001 2.05853 A9 2.02443 0.00000 0.00000 -0.00001 -0.00001 2.02443 A10 2.11349 0.00000 0.00000 0.00000 -0.00001 2.11348 A11 2.09737 0.00000 -0.00001 0.00000 -0.00001 2.09735 A12 2.07221 0.00000 0.00002 0.00000 0.00002 2.07223 A13 2.12873 0.00000 0.00001 0.00000 0.00001 2.12874 A14 2.06961 0.00000 0.00000 0.00000 0.00001 2.06961 A15 2.08394 0.00000 -0.00001 -0.00001 -0.00002 2.08393 A16 2.03026 0.00000 0.00000 0.00001 0.00001 2.03027 A17 2.19945 0.00000 0.00000 -0.00001 -0.00001 2.19944 A18 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 A19 2.10850 -0.00001 0.00000 -0.00002 -0.00003 2.10848 A20 2.21367 0.00000 0.00001 0.00000 0.00001 2.21368 A21 1.95999 0.00001 0.00000 0.00002 0.00002 1.96001 A22 2.15477 0.00000 0.00000 0.00002 0.00002 2.15479 A23 2.24105 0.00000 0.00000 0.00000 0.00000 2.24104 A24 1.88526 0.00000 0.00000 -0.00001 -0.00001 1.88525 A25 1.87543 0.00000 0.00001 -0.00001 0.00000 1.87543 A26 1.95079 0.00000 -0.00002 0.00001 -0.00001 1.95078 A27 1.70144 0.00000 0.00003 0.00000 0.00003 1.70147 A28 1.91233 0.00000 -0.00001 0.00000 -0.00001 1.91232 A29 2.07519 0.00000 -0.00001 0.00000 -0.00002 2.07518 A30 1.93768 0.00000 0.00000 0.00000 0.00000 1.93768 A31 1.83630 0.00000 0.00001 0.00001 0.00002 1.83632 A32 1.94920 0.00000 0.00000 -0.00002 -0.00002 1.94918 A33 1.88097 0.00000 -0.00003 0.00003 0.00001 1.88097 A34 1.98460 0.00000 0.00002 0.00000 0.00002 1.98462 A35 1.92992 0.00000 0.00000 0.00000 0.00000 1.92991 A36 1.88080 -0.00001 0.00000 -0.00002 -0.00002 1.88078 A37 1.96233 0.00000 0.00001 -0.00003 -0.00002 1.96231 A38 1.89777 0.00000 -0.00007 0.00000 -0.00007 1.89770 A39 1.86568 0.00000 0.00001 0.00004 0.00005 1.86573 A40 1.85508 0.00000 0.00003 -0.00001 0.00002 1.85510 A41 1.95876 0.00000 0.00003 -0.00001 0.00001 1.95878 A42 1.92411 0.00000 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A80 1.97304 0.00000 0.00001 0.00002 0.00003 1.97307 A81 1.83332 0.00000 -0.00001 0.00001 0.00000 1.83332 A82 1.89245 0.00000 -0.00004 0.00000 -0.00004 1.89240 A83 1.90794 0.00000 0.00000 -0.00002 -0.00002 1.90793 A84 1.86785 0.00000 -0.00001 -0.00004 -0.00004 1.86780 A85 1.82860 -0.00001 0.00002 -0.00003 -0.00001 1.82859 A86 1.87418 0.00000 -0.00002 0.00001 -0.00001 1.87418 A87 2.05663 0.00000 0.00001 -0.00002 -0.00001 2.05661 A88 1.94861 0.00000 0.00000 0.00000 0.00000 1.94861 A89 1.94724 0.00000 -0.00001 0.00000 -0.00001 1.94723 A90 1.84736 0.00000 0.00000 0.00000 0.00000 1.84736 A91 1.90433 0.00000 0.00002 0.00000 0.00002 1.90435 A92 1.90709 0.00000 -0.00001 0.00000 -0.00001 1.90707 A93 1.90800 0.00000 0.00000 0.00001 0.00001 1.90801 D1 2.97795 0.00000 0.00000 -0.00004 -0.00004 2.97791 D2 -0.27737 0.00000 -0.00004 -0.00003 -0.00007 -0.27744 D3 -1.17063 0.00000 -0.00002 -0.00005 -0.00007 -1.17070 D4 1.85723 0.00000 -0.00006 -0.00004 -0.00010 1.85713 D5 0.87292 0.00000 -0.00001 -0.00006 -0.00007 0.87286 D6 -2.38239 0.00000 -0.00004 -0.00005 -0.00010 -2.38249 D7 0.83796 0.00000 -0.00003 0.00001 -0.00003 0.83793 D8 2.88723 0.00000 -0.00003 -0.00003 -0.00006 2.88717 D9 -1.31897 0.00000 -0.00008 0.00001 -0.00006 -1.31903 D10 -1.28962 0.00000 -0.00003 0.00002 -0.00001 -1.28964 D11 0.75964 0.00000 -0.00003 -0.00001 -0.00004 0.75960 D12 2.83663 0.00000 -0.00007 0.00003 -0.00005 2.83658 D13 2.97338 0.00000 -0.00001 0.00003 0.00002 2.97339 D14 -1.26054 0.00000 -0.00001 -0.00001 -0.00001 -1.26056 D15 0.81645 0.00000 -0.00005 0.00003 -0.00002 0.81643 D16 3.01045 0.00000 -0.00004 0.00000 -0.00004 3.01041 D17 -0.11417 0.00000 -0.00005 0.00000 -0.00005 -0.11422 D18 -0.01939 0.00000 0.00000 -0.00001 -0.00001 -0.01940 D19 3.13918 0.00000 -0.00001 -0.00001 -0.00002 3.13916 D20 -2.93460 0.00000 0.00002 0.00000 0.00002 -2.93459 D21 0.12862 0.00000 0.00012 0.00004 0.00016 0.12878 D22 0.10437 0.00000 -0.00002 0.00001 -0.00001 0.10436 D23 -3.11559 0.00000 0.00008 0.00005 0.00013 -3.11546 D24 -0.04688 0.00000 0.00000 0.00000 0.00000 -0.04687 D25 3.14073 0.00000 0.00000 -0.00001 -0.00001 3.14072 D26 3.07798 0.00000 0.00001 0.00000 0.00001 3.07799 D27 -0.01760 0.00000 0.00001 -0.00001 0.00000 -0.01760 D28 0.03085 0.00000 0.00001 0.00001 0.00002 0.03088 D29 -3.08942 0.00000 -0.00001 -0.00003 -0.00004 -3.08946 D30 3.12606 0.00000 0.00001 0.00002 0.00004 3.12610 D31 0.00579 0.00000 -0.00001 -0.00002 -0.00002 0.00576 D32 0.05089 0.00000 -0.00003 -0.00001 -0.00004 0.05085 D33 -3.03825 0.00000 -0.00005 -0.00004 -0.00009 -3.03834 D34 -3.11016 0.00000 -0.00001 0.00002 0.00001 -3.11015 D35 0.08388 0.00000 -0.00004 -0.00001 -0.00004 0.08384 D36 0.03458 0.00000 0.00013 0.00035 0.00048 0.03506 D37 -3.08545 0.00000 0.00011 0.00031 0.00042 -3.08503 D38 -0.12383 0.00000 0.00003 0.00000 0.00004 -0.12379 D39 3.08233 0.00000 -0.00005 -0.00003 -0.00008 3.08225 D40 2.97240 0.00000 0.00006 0.00003 0.00008 2.97248 D41 -0.10463 0.00000 -0.00003 -0.00001 -0.00003 -0.10467 D42 2.79590 0.00000 0.00008 0.00003 0.00012 2.79601 D43 -0.29701 0.00000 0.00006 0.00001 0.00007 -0.29694 D44 -0.49547 0.00000 -0.00009 -0.00003 -0.00012 -0.49559 D45 1.60314 0.00000 -0.00010 -0.00003 -0.00013 1.60300 D46 -2.65136 0.00000 -0.00009 -0.00002 -0.00012 -2.65148 D47 2.57738 0.00000 0.00000 0.00001 0.00001 2.57739 D48 -1.60719 0.00000 -0.00001 0.00001 -0.00001 -1.60720 D49 0.42150 0.00000 0.00000 0.00001 0.00001 0.42151 D50 0.95284 0.00000 0.00001 0.00003 0.00003 0.95287 D51 -1.20815 0.00000 -0.00002 0.00003 0.00001 -1.20814 D52 3.01249 0.00000 -0.00001 0.00005 0.00004 3.01254 D53 -1.16999 0.00000 0.00002 0.00003 0.00005 -1.16994 D54 2.95220 0.00000 0.00000 0.00003 0.00002 2.95223 D55 0.88966 0.00000 0.00001 0.00005 0.00006 0.88973 D56 2.85947 0.00000 0.00004 0.00003 0.00007 2.85954 D57 0.69848 0.00000 0.00002 0.00003 0.00004 0.69852 D58 -1.36406 0.00000 0.00003 0.00005 0.00008 -1.36398 D59 -1.62612 0.00000 -0.00002 -0.00003 -0.00005 -1.62617 D60 0.52218 0.00000 -0.00002 0.00002 0.00000 0.52218 D61 2.55324 0.00000 -0.00004 0.00002 -0.00002 2.55322 D62 0.45076 0.00000 -0.00002 -0.00004 -0.00006 0.45070 D63 2.59906 0.00000 -0.00002 0.00001 -0.00001 2.59905 D64 -1.65307 0.00000 -0.00004 0.00001 -0.00003 -1.65310 D65 2.77763 0.00000 -0.00005 -0.00004 -0.00008 2.77754 D66 -1.35726 0.00000 -0.00005 0.00001 -0.00004 -1.35730 D67 0.67380 0.00000 -0.00007 0.00001 -0.00006 0.67374 D68 1.49454 0.00000 0.00007 -0.00002 0.00005 1.49459 D69 -2.62117 0.00000 0.00006 0.00002 0.00007 -2.62110 D70 -0.59065 0.00000 0.00005 -0.00001 0.00003 -0.59061 D71 -0.50760 0.00000 0.00004 0.00000 0.00003 -0.50756 D72 1.65988 0.00000 0.00003 0.00003 0.00005 1.65993 D73 -2.59278 0.00000 0.00002 0.00000 0.00002 -2.59277 D74 -2.74966 0.00000 0.00006 0.00000 0.00006 -2.74960 D75 -0.58219 0.00000 0.00005 0.00003 0.00008 -0.58211 D76 1.44833 0.00000 0.00004 0.00000 0.00004 1.44838 D77 -1.21401 0.00000 0.00008 -0.00001 0.00007 -1.21394 D78 2.99472 0.00000 0.00013 0.00002 0.00015 2.99487 D79 0.89010 0.00000 0.00011 0.00002 0.00013 0.89023 D80 0.92433 0.00000 0.00009 -0.00002 0.00007 0.92440 D81 -1.15013 0.00000 0.00015 0.00000 0.00015 -1.14998 D82 3.02843 0.00000 0.00013 0.00000 0.00013 3.02856 D83 3.04285 0.00000 0.00011 -0.00005 0.00005 3.04290 D84 0.96840 0.00000 0.00016 -0.00003 0.00013 0.96853 D85 -1.13622 0.00000 0.00014 -0.00003 0.00011 -1.13612 D86 -0.97466 0.00000 0.00002 -0.00004 -0.00002 -0.97468 D87 1.14437 0.00000 0.00001 -0.00003 -0.00003 1.14434 D88 -3.08182 0.00000 -0.00001 -0.00004 -0.00005 -3.08187 D89 -3.04952 0.00000 0.00000 -0.00005 -0.00005 -3.04957 D90 -0.93050 0.00000 -0.00002 -0.00004 -0.00006 -0.93055 D91 1.12650 0.00000 -0.00004 -0.00004 -0.00008 1.12642 D92 1.08798 0.00000 -0.00001 -0.00003 -0.00004 1.08794 D93 -3.07618 0.00000 -0.00003 -0.00002 -0.00005 -3.07623 D94 -1.01918 0.00000 -0.00005 -0.00003 -0.00007 -1.01926 D95 -3.01079 0.00000 -0.00002 0.00005 0.00003 -3.01076 D96 -1.01245 0.00000 -0.00003 0.00008 0.00005 -1.01239 D97 1.16637 0.00000 0.00000 0.00006 0.00006 1.16643 D98 2.29197 0.00000 -0.00020 -0.00005 -0.00025 2.29172 D99 -1.64831 0.00000 -0.00009 0.00001 -0.00008 -1.64839 D100 0.13284 0.00000 -0.00023 -0.00004 -0.00026 0.13258 D101 2.47574 0.00000 -0.00012 0.00002 -0.00010 2.47565 D102 -1.93138 0.00000 -0.00028 -0.00002 -0.00030 -1.93168 D103 0.41152 0.00000 -0.00017 0.00004 -0.00013 0.41139 D104 -0.88956 0.00000 0.00023 0.00004 0.00026 -0.88930 D105 -2.97187 0.00000 0.00022 0.00003 0.00025 -2.97162 D106 1.26950 0.00000 0.00021 0.00004 0.00026 1.26975 D107 3.05003 0.00000 0.00011 -0.00004 0.00007 3.05010 D108 0.96772 0.00000 0.00010 -0.00004 0.00006 0.96778 D109 -1.07410 0.00000 0.00009 -0.00003 0.00006 -1.07403 D110 2.94053 0.00000 -0.00010 -0.00011 -0.00021 2.94032 D111 -1.23751 0.00000 -0.00011 -0.00010 -0.00021 -1.23772 D112 0.87373 0.00000 -0.00010 -0.00010 -0.00020 0.87353 D113 -0.95681 0.00000 0.00000 -0.00003 -0.00003 -0.95684 D114 1.14833 0.00000 -0.00001 -0.00002 -0.00003 1.14831 D115 -3.02361 0.00000 0.00000 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0.00000 -0.00001 0.00006 0.00005 -0.97758 D134 -0.92692 0.00000 0.00021 -0.00001 0.00020 -0.92672 D135 2.21365 0.00000 0.00026 -0.00001 0.00026 2.21390 D136 1.15254 0.00001 0.00024 0.00002 0.00026 1.15280 D137 -1.99008 0.00000 0.00029 0.00003 0.00032 -1.98977 D138 -3.07204 0.00000 0.00016 -0.00001 0.00015 -3.07189 D139 0.06853 0.00000 0.00021 -0.00001 0.00020 0.06873 D140 0.61692 0.00000 -0.00016 -0.00001 -0.00017 0.61675 D141 -1.59348 0.00000 -0.00017 -0.00006 -0.00023 -1.59370 D142 2.65915 0.00000 -0.00014 0.00000 -0.00014 2.65901 D143 -2.52366 0.00000 -0.00021 -0.00002 -0.00022 -2.52389 D144 1.54912 0.00000 -0.00022 -0.00006 -0.00028 1.54884 D145 -0.48144 0.00000 -0.00019 -0.00001 -0.00019 -0.48163 D146 0.56638 0.00000 -0.00007 0.00000 -0.00007 0.56631 D147 -1.56911 0.00000 -0.00012 -0.00002 -0.00014 -1.56925 D148 2.66795 0.00000 -0.00007 0.00001 -0.00005 2.66789 D149 -1.08613 0.00000 -0.00012 -0.00026 -0.00038 -1.08652 D150 1.04992 0.00000 -0.00011 -0.00026 -0.00037 1.04955 D151 3.12366 0.00000 -0.00011 -0.00025 -0.00037 3.12330 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001076 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.289908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5166 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5507 -DE/DX = 0.0 ! ! R3 R(1,43) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,44) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3995 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.403 -DE/DX = 0.0 ! ! R8 R(3,42) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4065 -DE/DX = 0.0 ! ! R10 R(4,41) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,6) 1.399 -DE/DX = 0.0 ! ! R12 R(5,36) 1.3623 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3845 -DE/DX = 0.0 ! ! R14 R(6,28) 1.3765 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5177 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5352 -DE/DX = 0.0 ! ! R17 R(8,14) 1.5613 -DE/DX = 0.0 ! ! R18 R(8,26) 1.5545 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5631 -DE/DX = 0.0 ! ! R20 R(9,23) 1.5411 -DE/DX = 0.0 ! ! R21 R(9,34) 1.4373 -DE/DX = 0.0 ! ! R22 R(10,11) 1.1065 -DE/DX = 0.0 ! ! R23 R(10,12) 1.4767 -DE/DX = 0.0 ! ! R24 R(12,13) 1.4599 -DE/DX = 0.0 ! ! R25 R(12,19) 1.4501 -DE/DX = 0.0 ! ! R26 R(13,14) 1.5388 -DE/DX = 0.0 ! ! R27 R(13,17) 1.0974 -DE/DX = 0.0 ! ! R28 R(13,18) 1.1016 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0941 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0953 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0959 -DE/DX = 0.0 ! ! R32 R(19,21) 1.1093 -DE/DX = 0.0 ! ! R33 R(19,22) 1.0959 -DE/DX = 0.0 ! ! R34 R(23,24) 1.5422 -DE/DX = 0.0 ! ! R35 R(23,32) 1.0938 -DE/DX = 0.0 ! ! R36 R(23,33) 1.0989 -DE/DX = 0.0 ! ! R37 R(24,25) 1.5201 -DE/DX = 0.0 ! ! R38 R(24,30) 1.0978 -DE/DX = 0.0 ! ! R39 R(24,31) 1.0934 -DE/DX = 0.0 ! ! R40 R(25,26) 1.5483 -DE/DX = 0.0 ! ! R41 R(25,29) 1.2118 -DE/DX = 0.0 ! ! R42 R(26,27) 1.0949 -DE/DX = 0.0 ! ! R43 R(26,28) 1.4517 -DE/DX = 0.0 ! ! R44 R(34,35) 0.9715 -DE/DX = 0.0 ! ! R45 R(36,37) 1.4174 -DE/DX = 0.0 ! ! R46 R(37,38) 1.0986 -DE/DX = 0.0 ! ! R47 R(37,39) 1.0984 -DE/DX = 0.0 ! ! R48 R(37,40) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.0178 -DE/DX = 0.0 ! ! A2 A(2,1,43) 109.7132 -DE/DX = 0.0 ! ! A3 A(2,1,44) 111.2244 -DE/DX = 0.0 ! ! A4 A(10,1,43) 110.4041 -DE/DX = 0.0 ! ! A5 A(10,1,44) 108.2534 -DE/DX = 0.0 ! ! A6 A(43,1,44) 106.1092 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.7673 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.9457 -DE/DX = 0.0 ! ! A9 A(3,2,7) 115.9914 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0942 -DE/DX = 0.0 ! ! A11 A(2,3,42) 120.1703 -DE/DX = 0.0 ! ! A12 A(4,3,42) 118.7286 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.9672 -DE/DX = 0.0 ! ! A14 A(3,4,41) 118.5799 -DE/DX = 0.0 ! ! A15 A(5,4,41) 119.4011 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.3252 -DE/DX = 0.0 ! ! A17 A(4,5,36) 126.0194 -DE/DX = 0.0 ! ! A18 A(6,5,36) 117.6448 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.8083 -DE/DX = 0.0 ! ! A20 A(5,6,28) 126.834 -DE/DX = 0.0 ! ! A21 A(7,6,28) 112.2991 -DE/DX = 0.0 ! ! A22 A(2,7,6) 123.4591 -DE/DX = 0.0 ! ! A23 A(2,7,8) 128.4025 -DE/DX = 0.0 ! ! A24 A(6,7,8) 108.0175 -DE/DX = 0.0 ! ! A25 A(7,8,9) 107.4543 -DE/DX = 0.0 ! ! A26 A(7,8,14) 111.7721 -DE/DX = 0.0 ! ! A27 A(7,8,26) 97.4854 -DE/DX = 0.0 ! ! A28 A(9,8,14) 109.5682 -DE/DX = 0.0 ! ! A29 A(9,8,26) 118.8998 -DE/DX = 0.0 ! ! A30 A(14,8,26) 111.0208 -DE/DX = 0.0 ! ! A31 A(8,9,10) 105.2122 -DE/DX = 0.0 ! ! A32 A(8,9,23) 111.6807 -DE/DX = 0.0 ! ! A33 A(8,9,34) 107.7714 -DE/DX = 0.0 ! ! A34 A(10,9,23) 113.7091 -DE/DX = 0.0 ! ! A35 A(10,9,34) 110.5762 -DE/DX = 0.0 ! ! A36 A(23,9,34) 107.7621 -DE/DX = 0.0 ! ! A37 A(1,10,9) 112.4333 -DE/DX = 0.0 ! ! A38 A(1,10,11) 108.734 -DE/DX = 0.0 ! ! A39 A(1,10,12) 106.8954 -DE/DX = 0.0 ! ! A40 A(9,10,11) 106.2881 -DE/DX = 0.0 ! ! A41 A(9,10,12) 112.229 -DE/DX = 0.0 ! ! A42 A(11,10,12) 110.2432 -DE/DX = 0.0 ! ! A43 A(10,12,13) 117.986 -DE/DX = 0.0 ! ! A44 A(10,12,19) 112.8018 -DE/DX = 0.0 ! ! A45 A(13,12,19) 112.7096 -DE/DX = 0.0 ! ! A46 A(12,13,14) 111.6592 -DE/DX = 0.0 ! ! A47 A(12,13,17) 106.8743 -DE/DX = 0.0 ! ! A48 A(12,13,18) 112.2647 -DE/DX = 0.0 ! ! A49 A(14,13,17) 109.1603 -DE/DX = 0.0 ! ! A50 A(14,13,18) 109.7214 -DE/DX = 0.0 ! ! A51 A(17,13,18) 106.9716 -DE/DX = 0.0 ! ! A52 A(8,14,13) 113.4808 -DE/DX = 0.0 ! ! A53 A(8,14,15) 108.2381 -DE/DX = 0.0 ! ! A54 A(8,14,16) 109.0513 -DE/DX = 0.0 ! ! A55 A(13,14,15) 110.5409 -DE/DX = 0.0 ! ! A56 A(13,14,16) 108.0883 -DE/DX = 0.0 ! ! A57 A(15,14,16) 107.2537 -DE/DX = 0.0 ! ! A58 A(12,19,20) 109.7408 -DE/DX = 0.0 ! ! A59 A(12,19,21) 113.417 -DE/DX = 0.0 ! ! A60 A(12,19,22) 110.3003 -DE/DX = 0.0 ! ! A61 A(20,19,21) 107.7964 -DE/DX = 0.0 ! ! A62 A(20,19,22) 107.6341 -DE/DX = 0.0 ! ! A63 A(21,19,22) 107.754 -DE/DX = 0.0 ! ! A64 A(9,23,24) 109.8848 -DE/DX = 0.0 ! ! A65 A(9,23,32) 111.2969 -DE/DX = 0.0 ! ! A66 A(9,23,33) 109.3259 -DE/DX = 0.0 ! ! A67 A(24,23,32) 109.4569 -DE/DX = 0.0 ! ! A68 A(24,23,33) 109.9321 -DE/DX = 0.0 ! ! A69 A(32,23,33) 106.8958 -DE/DX = 0.0 ! ! A70 A(23,24,25) 110.4602 -DE/DX = 0.0 ! ! A71 A(23,24,30) 108.5047 -DE/DX = 0.0 ! ! A72 A(23,24,31) 112.0317 -DE/DX = 0.0 ! ! A73 A(25,24,30) 109.0285 -DE/DX = 0.0 ! ! A74 A(25,24,31) 108.1104 -DE/DX = 0.0 ! ! A75 A(30,24,31) 108.65 -DE/DX = 0.0 ! ! A76 A(24,25,26) 115.7301 -DE/DX = 0.0 ! ! A77 A(24,25,29) 123.0281 -DE/DX = 0.0 ! ! A78 A(26,25,29) 121.2417 -DE/DX = 0.0 ! ! A79 A(8,26,25) 113.6954 -DE/DX = 0.0 ! ! A80 A(8,26,27) 113.0468 -DE/DX = 0.0 ! ! A81 A(8,26,28) 105.0418 -DE/DX = 0.0 ! ! A82 A(25,26,27) 108.4291 -DE/DX = 0.0 ! ! A83 A(25,26,28) 109.317 -DE/DX = 0.0 ! ! A84 A(27,26,28) 107.0198 -DE/DX = 0.0 ! ! A85 A(6,28,26) 104.771 -DE/DX = 0.0 ! ! A86 A(9,34,35) 107.3829 -DE/DX = 0.0 ! ! A87 A(5,36,37) 117.836 -DE/DX = 0.0 ! ! A88 A(36,37,38) 111.6473 -DE/DX = 0.0 ! ! A89 A(36,37,39) 111.5684 -DE/DX = 0.0 ! ! A90 A(36,37,40) 105.8459 -DE/DX = 0.0 ! ! A91 A(38,37,39) 109.11 -DE/DX = 0.0 ! ! A92 A(38,37,40) 109.268 -DE/DX = 0.0 ! ! A93 A(39,37,40) 109.3203 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 170.6238 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -15.8921 -DE/DX = 0.0 ! ! D3 D(43,1,2,3) -67.0724 -DE/DX = 0.0 ! ! D4 D(43,1,2,7) 106.4117 -DE/DX = 0.0 ! ! D5 D(44,1,2,3) 50.0147 -DE/DX = 0.0 ! ! D6 D(44,1,2,7) -136.5012 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 48.0116 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 165.4258 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -75.5712 -DE/DX = 0.0 ! ! D10 D(43,1,10,9) -73.8901 -DE/DX = 0.0 ! ! D11 D(43,1,10,11) 43.5241 -DE/DX = 0.0 ! ! D12 D(43,1,10,12) 162.5271 -DE/DX = 0.0 ! ! D13 D(44,1,10,9) 170.362 -DE/DX = 0.0 ! ! D14 D(44,1,10,11) -72.2239 -DE/DX = 0.0 ! ! D15 D(44,1,10,12) 46.7792 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 172.4858 -DE/DX = 0.0 ! ! D17 D(1,2,3,42) -6.5415 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -1.1109 -DE/DX = 0.0 ! ! D19 D(7,2,3,42) 179.8618 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -168.1405 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 7.3692 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 5.98 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -178.5103 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -2.686 -DE/DX = 0.0 ! ! D25 D(2,3,4,41) 179.9506 -DE/DX = 0.0 ! ! D26 D(42,3,4,5) 176.3551 -DE/DX = 0.0 ! ! D27 D(42,3,4,41) -1.0084 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 1.7678 -DE/DX = 0.0 ! ! D29 D(3,4,5,36) -177.011 -DE/DX = 0.0 ! ! D30 D(41,4,5,6) 179.1103 -DE/DX = 0.0 ! ! D31 D(41,4,5,36) 0.3315 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 2.9159 -DE/DX = 0.0 ! ! D33 D(4,5,6,28) -174.0789 -DE/DX = 0.0 ! ! D34 D(36,5,6,7) -178.1991 -DE/DX = 0.0 ! ! D35 D(36,5,6,28) 4.8061 -DE/DX = 0.0 ! ! D36 D(4,5,36,37) 1.9814 -DE/DX = 0.0 ! ! D37 D(6,5,36,37) -176.783 -DE/DX = 0.0 ! ! D38 D(5,6,7,2) -7.0949 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 176.6043 -DE/DX = 0.0 ! ! D40 D(28,6,7,2) 170.3058 -DE/DX = 0.0 ! ! D41 D(28,6,7,8) -5.9951 -DE/DX = 0.0 ! ! D42 D(5,6,28,26) 160.1931 -DE/DX = 0.0 ! ! D43 D(7,6,28,26) -17.0174 -DE/DX = 0.0 ! ! D44 D(2,7,8,9) -28.3886 -DE/DX = 0.0 ! ! D45 D(2,7,8,14) 91.853 -DE/DX = 0.0 ! ! D46 D(2,7,8,26) -151.9117 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 147.673 -DE/DX = 0.0 ! ! D48 D(6,7,8,14) -92.0854 -DE/DX = 0.0 ! ! D49 D(6,7,8,26) 24.1499 -DE/DX = 0.0 ! ! D50 D(7,8,9,10) 54.5934 -DE/DX = 0.0 ! ! D51 D(7,8,9,23) -69.2221 -DE/DX = 0.0 ! ! D52 D(7,8,9,34) 172.6031 -DE/DX = 0.0 ! ! D53 D(14,8,9,10) -67.0356 -DE/DX = 0.0 ! ! D54 D(14,8,9,23) 169.1489 -DE/DX = 0.0 ! ! D55 D(14,8,9,34) 50.974 -DE/DX = 0.0 ! ! D56 D(26,8,9,10) 163.8353 -DE/DX = 0.0 ! ! D57 D(26,8,9,23) 40.0197 -DE/DX = 0.0 ! ! D58 D(26,8,9,34) -78.1551 -DE/DX = 0.0 ! ! D59 D(7,8,14,13) -93.1698 -DE/DX = 0.0 ! ! D60 D(7,8,14,15) 29.9188 -DE/DX = 0.0 ! ! D61 D(7,8,14,16) 146.2898 -DE/DX = 0.0 ! ! D62 D(9,8,14,13) 25.8267 -DE/DX = 0.0 ! ! D63 D(9,8,14,15) 148.9154 -DE/DX = 0.0 ! ! D64 D(9,8,14,16) -94.7137 -DE/DX = 0.0 ! ! D65 D(26,8,14,13) 159.1462 -DE/DX = 0.0 ! ! D66 D(26,8,14,15) -77.7651 -DE/DX = 0.0 ! ! D67 D(26,8,14,16) 38.6059 -DE/DX = 0.0 ! ! D68 D(7,8,26,25) 85.631 -DE/DX = 0.0 ! ! D69 D(7,8,26,27) -150.182 -DE/DX = 0.0 ! ! D70 D(7,8,26,28) -33.8416 -DE/DX = 0.0 ! ! D71 D(9,8,26,25) -29.0831 -DE/DX = 0.0 ! ! D72 D(9,8,26,27) 95.1039 -DE/DX = 0.0 ! ! D73 D(9,8,26,28) -148.5556 -DE/DX = 0.0 ! ! D74 D(14,8,26,25) -157.544 -DE/DX = 0.0 ! ! D75 D(14,8,26,27) -33.357 -DE/DX = 0.0 ! ! D76 D(14,8,26,28) 82.9835 -DE/DX = 0.0 ! ! D77 D(8,9,10,1) -69.5576 -DE/DX = 0.0 ! ! D78 D(8,9,10,11) 171.585 -DE/DX = 0.0 ! ! D79 D(8,9,10,12) 50.999 -DE/DX = 0.0 ! ! D80 D(23,9,10,1) 52.9599 -DE/DX = 0.0 ! ! D81 D(23,9,10,11) -65.8975 -DE/DX = 0.0 ! ! D82 D(23,9,10,12) 173.5165 -DE/DX = 0.0 ! ! D83 D(34,9,10,1) 174.3426 -DE/DX = 0.0 ! ! D84 D(34,9,10,11) 55.4851 -DE/DX = 0.0 ! ! D85 D(34,9,10,12) -65.1009 -DE/DX = 0.0 ! ! D86 D(8,9,23,24) -55.8438 -DE/DX = 0.0 ! ! D87 D(8,9,23,32) 65.5673 -DE/DX = 0.0 ! ! D88 D(8,9,23,33) -176.5753 -DE/DX = 0.0 ! ! D89 D(10,9,23,24) -174.7247 -DE/DX = 0.0 ! ! D90 D(10,9,23,32) -53.3136 -DE/DX = 0.0 ! ! D91 D(10,9,23,33) 64.5438 -DE/DX = 0.0 ! ! D92 D(34,9,23,24) 62.3366 -DE/DX = 0.0 ! ! D93 D(34,9,23,32) -176.2523 -DE/DX = 0.0 ! ! D94 D(34,9,23,33) -58.3949 -DE/DX = 0.0 ! ! D95 D(8,9,34,35) -172.5055 -DE/DX = 0.0 ! ! D96 D(10,9,34,35) -58.0088 -DE/DX = 0.0 ! ! D97 D(23,9,34,35) 66.8282 -DE/DX = 0.0 ! ! D98 D(1,10,12,13) 131.3203 -DE/DX = 0.0 ! ! D99 D(1,10,12,19) -94.4414 -DE/DX = 0.0 ! ! D100 D(9,10,12,13) 7.6114 -DE/DX = 0.0 ! ! D101 D(9,10,12,19) 141.8497 -DE/DX = 0.0 ! ! D102 D(11,10,12,13) -110.66 -DE/DX = 0.0 ! ! D103 D(11,10,12,19) 23.5783 -DE/DX = 0.0 ! ! D104 D(10,12,13,14) -50.9683 -DE/DX = 0.0 ! ! D105 D(10,12,13,17) -170.2758 -DE/DX = 0.0 ! ! D106 D(10,12,13,18) 72.7369 -DE/DX = 0.0 ! ! D107 D(19,12,13,14) 174.7537 -DE/DX = 0.0 ! ! D108 D(19,12,13,17) 55.4462 -DE/DX = 0.0 ! ! D109 D(19,12,13,18) -61.5412 -DE/DX = 0.0 ! ! D110 D(10,12,19,20) 168.4801 -DE/DX = 0.0 ! ! D111 D(10,12,19,21) -70.9039 -DE/DX = 0.0 ! ! D112 D(10,12,19,22) 50.0611 -DE/DX = 0.0 ! ! D113 D(13,12,19,20) -54.8212 -DE/DX = 0.0 ! ! D114 D(13,12,19,21) 65.7947 -DE/DX = 0.0 ! ! D115 D(13,12,19,22) -173.2402 -DE/DX = 0.0 ! ! D116 D(12,13,14,8) 32.0867 -DE/DX = 0.0 ! ! D117 D(12,13,14,15) -89.7273 -DE/DX = 0.0 ! ! D118 D(12,13,14,16) 153.1696 -DE/DX = 0.0 ! ! D119 D(17,13,14,8) 150.0318 -DE/DX = 0.0 ! ! D120 D(17,13,14,15) 28.2178 -DE/DX = 0.0 ! ! D121 D(17,13,14,16) -88.8854 -DE/DX = 0.0 ! ! D122 D(18,13,14,8) -93.0429 -DE/DX = 0.0 ! ! D123 D(18,13,14,15) 145.143 -DE/DX = 0.0 ! ! D124 D(18,13,14,16) 28.0399 -DE/DX = 0.0 ! ! D125 D(9,23,24,25) 63.0304 -DE/DX = 0.0 ! ! D126 D(9,23,24,30) -56.4308 -DE/DX = 0.0 ! ! D127 D(9,23,24,31) -176.3793 -DE/DX = 0.0 ! ! D128 D(32,23,24,25) -59.4763 -DE/DX = 0.0 ! ! D129 D(32,23,24,30) -178.9375 -DE/DX = 0.0 ! ! D130 D(32,23,24,31) 61.114 -DE/DX = 0.0 ! ! D131 D(33,23,24,25) -176.6044 -DE/DX = 0.0 ! ! D132 D(33,23,24,30) 63.9344 -DE/DX = 0.0 ! ! D133 D(33,23,24,31) -56.0141 -DE/DX = 0.0 ! ! D134 D(23,24,25,26) -53.1085 -DE/DX = 0.0 ! ! D135 D(23,24,25,29) 126.8326 -DE/DX = 0.0 ! ! D136 D(30,24,25,26) 66.0355 -DE/DX = 0.0 ! ! D137 D(30,24,25,29) -114.0234 -DE/DX = 0.0 ! ! D138 D(31,24,25,26) -176.0148 -DE/DX = 0.0 ! ! D139 D(31,24,25,29) 3.9263 -DE/DX = 0.0 ! ! D140 D(24,25,26,8) 35.3469 -DE/DX = 0.0 ! ! D141 D(24,25,26,27) -91.2997 -DE/DX = 0.0 ! ! D142 D(24,25,26,28) 152.358 -DE/DX = 0.0 ! ! D143 D(29,25,26,8) -144.5953 -DE/DX = 0.0 ! ! D144 D(29,25,26,27) 88.7581 -DE/DX = 0.0 ! ! D145 D(29,25,26,28) -27.5842 -DE/DX = 0.0 ! ! D146 D(8,26,28,6) 32.451 -DE/DX = 0.0 ! ! D147 D(25,26,28,6) -89.9034 -DE/DX = 0.0 ! ! D148 D(27,26,28,6) 152.862 -DE/DX = 0.0 ! ! D149 D(5,36,37,38) -62.2308 -DE/DX = 0.0 ! ! D150 D(5,36,37,39) 60.1558 -DE/DX = 0.0 ! ! D151 D(5,36,37,40) 178.9726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003706 0.063800 -0.047267 2 6 0 0.061562 -0.003664 1.466678 3 6 0 1.227007 -0.004343 2.241533 4 6 0 1.167209 0.087300 3.640295 5 6 0 -0.051883 0.239320 4.325158 6 6 0 -1.208060 0.255961 3.537590 7 6 0 -1.135734 0.068096 2.167853 8 6 0 -2.551135 0.056621 1.620211 9 6 0 -2.503039 0.654993 0.207216 10 6 0 -1.437056 -0.191855 -0.560745 11 1 0 -1.497303 0.120540 -1.620491 12 7 0 -1.684237 -1.642828 -0.440921 13 6 0 -2.924906 -2.076213 0.194932 14 6 0 -3.135503 -1.389722 1.555971 15 1 0 -2.680221 -1.978909 2.357653 16 1 0 -4.212094 -1.349455 1.753583 17 1 0 -2.843259 -3.159996 0.346963 18 1 0 -3.804110 -1.906865 -0.446823 19 6 0 -1.401762 -2.364150 -1.666784 20 1 0 -1.401317 -3.442313 -1.470159 21 1 0 -2.136953 -2.166986 -2.473706 22 1 0 -0.409292 -2.095430 -2.045977 23 6 0 -2.190713 2.163795 0.238206 24 6 0 -3.220081 2.894450 1.124119 25 6 0 -3.123603 2.409179 2.561397 26 6 0 -3.216337 0.876619 2.761055 27 1 0 -4.266167 0.611622 2.923416 28 8 0 -2.493246 0.504374 3.963589 29 8 0 -2.982023 3.158253 3.503314 30 1 0 -4.225673 2.678634 0.740212 31 1 0 -3.069279 3.977369 1.120176 32 1 0 -1.182894 2.353134 0.618823 33 1 0 -2.226102 2.563574 -0.784735 34 8 0 -3.802302 0.488246 -0.384252 35 1 0 -3.734177 0.757677 -1.315108 36 8 0 -0.201190 0.393527 5.670481 37 6 0 0.971558 0.447142 6.464701 38 1 0 1.547056 -0.486504 6.401198 39 1 0 1.616853 1.287678 6.175705 40 1 0 0.629920 0.590531 7.491353 41 1 0 2.095652 0.082312 4.200692 42 1 0 2.201726 -0.060673 1.762580 43 1 0 0.364158 1.045435 -0.389031 44 1 0 0.667729 -0.679686 -0.503308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516552 0.000000 3 C 2.596097 1.399523 0.000000 4 C 3.866834 2.440357 1.403036 0.000000 5 C 4.376299 2.871030 2.456913 1.406531 0.000000 6 C 3.788998 2.442954 2.770754 2.383464 1.399030 7 C 2.491004 1.389357 2.365000 2.733496 2.420334 8 C 3.050860 2.617898 3.829375 4.231756 3.687326 9 C 2.588057 2.932107 4.299583 5.057571 4.810239 10 C 1.550747 2.528184 3.871067 4.950643 5.096730 11 H 2.175151 3.460650 4.727864 5.897169 6.119974 12 N 2.432426 3.061635 4.284337 5.270713 5.377971 13 C 3.635256 3.851206 5.071450 5.770331 5.538476 14 C 3.812838 3.485735 4.628257 5.003931 4.453188 15 H 4.142435 3.494682 4.379364 4.551605 3.962294 16 H 4.797220 4.489721 5.624166 5.878847 5.142427 17 H 4.318969 4.433303 5.487678 6.121668 5.930697 18 H 4.306116 4.714561 6.013235 6.737599 6.438720 19 C 3.239309 4.187099 5.268213 6.385476 6.671101 20 H 4.036278 4.752824 5.701262 6.721029 6.997220 21 H 3.930195 5.004004 6.182777 7.306182 7.507488 22 H 2.971142 4.115330 5.043101 6.291531 6.794863 23 C 3.050729 3.358536 4.516078 5.211687 4.998137 24 C 4.447193 4.391536 5.424777 5.784423 5.228178 25 C 4.699573 4.143126 4.985500 4.996620 4.153866 26 C 4.349256 3.632483 4.559529 4.539996 3.586968 27 H 5.230381 4.607591 5.569501 5.505488 4.456868 28 O 4.745087 3.608284 4.130927 3.698297 2.482185 29 O 5.576455 4.838286 5.413875 5.163878 4.216790 30 H 5.034394 5.109095 6.259717 6.648960 6.018522 31 H 5.110987 5.076500 5.964021 6.279448 5.774911 32 H 2.663220 2.796788 3.741458 4.448177 4.414104 33 H 3.429981 4.110107 5.260842 6.101425 6.019999 34 O 3.844400 4.312466 5.694852 6.407322 6.025458 35 H 4.007575 4.767139 6.151726 7.002072 6.755782 36 O 5.730911 4.230692 3.735737 2.467376 1.362339 37 C 6.594651 5.100152 4.254908 2.853951 2.380813 38 H 6.653380 5.175839 4.199728 2.845368 2.719075 39 H 6.544120 5.124591 4.159207 2.841019 2.703379 40 H 7.582900 6.080526 5.317047 3.920786 3.257759 41 H 4.735159 3.408774 2.144844 1.084470 2.156860 42 H 2.849971 2.161275 1.087495 2.148938 3.425719 43 H 1.100152 2.153098 2.960813 4.218814 4.800676 44 H 1.096208 2.169168 2.881499 4.243489 4.967544 6 7 8 9 10 6 C 0.000000 7 C 1.384451 0.000000 8 C 2.349453 1.517696 0.000000 9 C 3.595496 2.461314 1.535225 0.000000 10 C 4.129084 2.757466 2.461601 1.563085 0.000000 11 H 5.167959 3.805921 3.408342 2.153522 1.106473 12 N 4.434039 3.167620 2.808541 2.523984 1.476746 13 C 4.422664 3.419300 2.592317 2.763622 2.517052 14 C 3.217160 2.549256 1.561256 2.529824 2.966495 15 H 2.924748 2.571321 2.168840 3.404880 3.640889 16 H 3.845030 3.412486 2.180281 3.054493 3.794336 17 H 4.952044 4.080669 3.471761 3.832678 3.407522 18 H 5.224255 4.225782 3.114138 2.946807 2.925267 19 C 5.829924 4.548740 4.240934 3.720203 2.437916 20 H 6.228333 5.062473 4.807806 4.562377 3.375468 21 H 6.547457 5.248057 4.677193 3.909594 2.837326 22 H 6.110917 4.792174 4.760226 4.126194 2.624083 23 C 3.935909 3.037841 2.545589 1.541101 2.599117 24 C 4.103010 3.663627 2.957510 2.523892 3.942489 25 C 3.042795 3.096315 2.597706 3.000739 4.399725 26 C 2.240848 2.309655 1.554482 2.660828 3.916865 27 H 3.139382 3.265869 2.224344 3.238556 4.559476 28 O 1.376549 2.292999 2.386474 3.759405 4.697858 29 O 3.401678 3.839441 3.654020 4.166534 5.488782 30 H 4.775003 4.289614 3.233176 2.710475 4.208156 31 H 4.812162 4.485381 3.986323 3.491749 4.782476 32 H 3.594158 2.760999 2.854616 2.189951 2.816548 33 H 5.004396 4.016726 3.489158 2.168719 2.874918 34 O 4.707961 3.714882 2.401997 1.437262 2.467402 35 H 5.493785 4.399824 3.241476 1.960540 2.597584 36 O 2.362612 3.639736 4.694724 5.934150 6.379515 37 C 3.654486 4.800756 6.002579 7.160458 7.454303 38 H 4.042545 5.042435 6.320442 7.488103 7.580263 39 H 4.000528 5.012684 6.296043 7.279881 7.542887 40 H 4.372910 5.632949 6.698841 7.929580 8.349898 41 H 3.374073 3.817655 5.315276 6.117497 5.935189 42 H 3.857144 3.364442 4.756439 5.006611 4.319234 43 H 4.302732 3.121302 3.676104 2.954450 2.191973 44 H 4.552239 3.308588 3.925884 3.512831 2.161342 11 12 13 14 15 11 H 0.000000 12 N 2.129741 0.000000 13 C 3.187402 1.459928 0.000000 14 C 3.880013 2.481494 1.538847 0.000000 15 H 4.651087 2.989474 2.178693 1.094128 0.000000 16 H 4.573330 3.360353 2.148121 1.095317 1.762880 17 H 4.055169 2.065404 1.097436 2.163557 2.337611 18 H 3.287739 2.136261 1.101603 2.173858 3.022152 19 C 2.486957 1.450116 2.422572 3.787019 4.240161 20 H 3.567314 2.092252 2.638196 4.046973 4.292935 21 H 2.523866 2.147535 2.784015 4.223688 4.865444 22 H 2.505060 2.099176 3.369028 4.572120 4.956073 23 C 2.847888 3.899758 4.303322 3.905972 4.679067 24 C 4.265610 5.039351 5.065373 4.306713 5.055955 25 C 5.036954 5.244468 5.075271 3.929716 4.415134 26 C 4.767041 4.352883 3.922899 2.568085 2.933290 27 H 5.343675 4.802881 4.058086 2.674637 3.089686 28 O 5.685172 4.966355 4.587869 3.129971 2.963222 29 O 6.138850 6.347568 6.192600 4.949725 5.272007 30 H 4.422755 5.150631 4.959626 4.290157 5.166937 31 H 4.985729 5.995163 6.125584 5.385161 6.095897 32 H 3.177712 4.164386 4.778431 4.324337 4.902256 33 H 2.682918 4.255072 4.793297 4.683424 5.542109 34 O 2.641309 3.005143 2.771593 2.781340 3.855381 35 H 2.345807 3.275497 3.311506 3.634946 4.699883 36 O 7.410311 6.610250 6.595444 5.359044 4.769578 37 C 8.460040 7.688227 7.801267 6.658652 6.007417 38 H 8.601402 7.654602 7.813024 6.798410 6.037168 39 H 8.475899 7.953918 8.228790 7.148098 6.611578 40 H 9.368653 8.559450 8.543188 7.302641 6.626758 41 H 6.840830 6.229626 6.775791 6.043708 5.518549 42 H 5.016057 4.739129 5.727327 5.504096 5.278935 43 H 2.415980 3.380144 4.572050 4.686219 5.095015 44 H 2.564337 2.542297 3.917250 4.382847 4.591497 16 17 18 19 20 16 H 0.000000 17 H 2.670271 0.000000 18 H 2.306283 1.767390 0.000000 19 C 4.541638 2.601242 2.732890 0.000000 20 H 4.761620 2.336842 3.029559 1.095945 0.000000 21 H 4.779596 3.072640 2.637297 1.109280 1.781776 22 H 5.427194 3.575425 3.757345 1.095899 1.769117 23 C 4.327271 5.364737 4.431996 4.975311 5.913552 24 C 4.403526 6.115741 5.085428 6.224813 7.084683 25 C 3.995585 5.999835 5.304782 6.605067 7.311611 26 C 2.638547 4.718187 4.287626 5.779362 6.312736 27 H 2.284131 4.784128 4.232586 6.174947 6.629121 28 O 3.357863 5.160436 5.194629 6.412556 6.803989 29 O 4.989395 7.064140 6.475711 7.728135 8.414365 30 H 4.153625 6.012929 4.755372 6.260812 7.094273 31 H 5.484732 7.182682 6.133488 7.124789 8.033903 32 H 4.916594 5.764141 5.114095 5.246396 6.164313 33 H 5.069419 5.866931 4.752801 5.073461 6.100881 34 O 2.848757 3.842410 2.395929 3.942543 4.732147 35 H 3.753036 4.347917 2.803319 3.912754 4.806890 36 O 5.870896 6.924442 7.462857 7.929792 8.194065 37 C 7.231365 8.061699 8.724536 8.925081 9.149885 38 H 7.450692 7.942051 8.806122 8.792804 8.909992 39 H 7.777291 8.581878 9.135088 9.162561 9.483744 40 H 7.754395 8.784744 9.429329 9.835107 10.034861 41 H 6.915631 7.053838 7.769389 7.255643 7.537262 42 H 6.542028 6.087828 6.660327 5.481941 5.904914 43 H 5.591813 5.339931 5.108217 4.046776 4.942228 44 H 5.418008 4.382001 4.637510 2.910994 3.584390 21 22 23 24 25 21 H 0.000000 22 H 1.781259 0.000000 23 C 5.110090 5.150917 0.000000 24 C 6.303621 6.545910 1.542173 0.000000 25 C 6.875101 6.991915 2.515494 1.520054 0.000000 26 C 6.150717 6.310320 3.012225 2.598311 1.548291 27 H 6.432973 6.848246 3.731904 3.089186 2.160491 28 O 6.978673 6.871444 4.089460 3.781976 2.447810 29 O 8.049664 8.063173 3.503720 2.405584 1.211762 30 H 6.178353 6.717090 2.158270 1.097805 2.145665 31 H 7.179019 7.347036 2.199727 1.093376 2.130561 32 H 5.559266 5.243027 1.093809 2.167597 2.746468 33 H 5.023819 5.157310 1.098855 2.177429 3.467844 34 O 3.766890 4.577032 2.406686 2.898962 3.581544 35 H 3.528048 4.441762 2.602352 3.283279 4.257646 36 O 8.753924 8.110607 6.049931 6.003143 4.719084 37 C 9.817924 8.989053 7.191391 7.216715 5.987965 38 H 9.754991 8.818770 7.679679 7.874262 6.704036 39 H 10.041816 9.118484 7.107675 7.176083 6.065716 40 H 10.703358 9.962681 7.939727 7.789237 6.457622 41 H 8.217169 7.073767 6.197321 6.755030 5.944932 42 H 6.419253 5.046065 5.154173 6.207767 5.924306 43 H 4.573956 3.634381 2.858588 4.307580 4.767525 44 H 3.736411 2.354598 4.099502 5.526123 5.771282 26 27 28 29 30 26 C 0.000000 27 H 1.094863 0.000000 28 O 1.451728 2.058327 0.000000 29 O 2.410748 2.910436 2.737486 0.000000 30 H 2.889606 3.006752 4.256626 3.067806 0.000000 31 H 3.511234 4.001558 4.525318 2.521490 1.779981 32 H 3.302143 4.224995 4.040099 3.493619 3.062546 33 H 4.049569 4.660726 5.182495 4.394591 2.517337 34 O 3.222909 3.342314 4.540662 4.786958 2.498291 35 H 4.110646 4.274276 5.428510 5.435596 2.855868 36 O 4.217731 4.911005 2.859946 4.480330 6.762080 37 C 5.607131 6.324675 4.273606 5.634780 8.047394 38 H 6.148061 6.862536 4.821599 6.495732 8.682698 39 H 5.931993 6.756061 4.732857 5.638296 8.100275 40 H 6.103381 6.696130 4.712399 5.961860 8.574081 41 H 5.560639 6.510325 4.614362 5.977501 7.659958 42 H 5.588459 6.605540 5.215983 6.345305 7.061196 43 H 4.771948 5.709677 5.234770 5.550791 5.000908 44 H 5.306988 6.144366 5.598833 6.641046 6.063830 31 32 33 34 35 31 H 0.000000 32 H 2.539280 0.000000 33 H 2.517628 1.761404 0.000000 34 O 3.869703 3.368273 2.636622 0.000000 35 H 4.091347 3.576957 2.411814 0.971456 0.000000 36 O 6.463369 5.506637 7.104871 7.045337 7.836649 37 C 7.573297 6.515272 8.201137 8.348628 9.097572 38 H 8.314199 6.996573 8.670486 8.695291 9.432963 39 H 7.399503 6.312901 8.052574 8.546308 9.220993 40 H 8.108430 7.322891 8.974597 9.037710 9.829905 41 H 7.165023 5.360530 7.049021 7.481467 8.054010 42 H 6.670979 4.311647 5.742922 6.399887 6.736232 43 H 4.760508 2.262568 3.028329 4.203554 4.211505 44 H 6.187818 3.725853 4.355708 4.621624 4.701256 36 37 38 39 40 36 O 0.000000 37 C 1.417392 0.000000 38 H 2.089201 1.098601 0.000000 39 H 2.088071 1.098374 1.789816 0.000000 40 H 2.011250 1.091463 1.785939 1.786332 0.000000 41 H 2.744561 2.553904 2.338105 2.362802 3.638008 42 H 4.609988 4.886832 4.703902 4.651429 5.976075 43 H 6.120645 6.906558 7.060687 6.687578 7.897976 44 H 6.326332 7.065069 6.962954 7.027131 8.095028 41 42 43 44 41 H 0.000000 42 H 2.444603 0.000000 43 H 4.999123 3.038020 0.000000 44 H 4.974658 2.805455 1.755351 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.192025 -1.520138 -1.579285 2 6 0 0.180163 -1.415043 -0.942114 3 6 0 1.314412 -2.143847 -1.317597 4 6 0 2.573281 -1.859684 -0.767135 5 6 0 2.768124 -0.801950 0.139267 6 6 0 1.629340 -0.070282 0.492990 7 6 0 0.380444 -0.426313 0.013194 8 6 0 -0.644993 0.500401 0.640157 9 6 0 -1.771318 0.700864 -0.383622 10 6 0 -2.249129 -0.740274 -0.755175 11 1 0 -3.159478 -0.616079 -1.371715 12 7 0 -2.548385 -1.555023 0.439568 13 6 0 -2.532853 -0.893868 1.741114 14 6 0 -1.235272 -0.095306 1.957057 15 1 0 -0.470031 -0.724518 2.421400 16 1 0 -1.450791 0.721782 2.653936 17 1 0 -2.600450 -1.683428 2.500319 18 1 0 -3.403469 -0.234360 1.884661 19 6 0 -3.704760 -2.411505 0.260483 20 1 0 -3.761281 -3.133863 1.082736 21 1 0 -4.664444 -1.855967 0.230676 22 1 0 -3.617369 -2.977924 -0.673609 23 6 0 -1.299162 1.528670 -1.594736 24 6 0 -0.726517 2.878339 -1.116440 25 6 0 0.500296 2.656744 -0.246734 26 6 0 0.313060 1.686030 0.944846 27 1 0 0.009506 2.268107 1.821069 28 8 0 1.586966 1.068167 1.265664 29 8 0 1.565168 3.195346 -0.457259 30 1 0 -1.495458 3.393498 -0.526086 31 1 0 -0.438673 3.521211 -1.952700 32 1 0 -0.538102 0.993164 -2.169574 33 1 0 -2.148065 1.700466 -2.271001 34 8 0 -2.826558 1.431983 0.262640 35 1 0 -3.582017 1.451730 -0.347785 36 8 0 3.958923 -0.417723 0.678095 37 6 0 5.125149 -1.111619 0.268919 38 1 0 5.080389 -2.175069 0.540940 39 1 0 5.288194 -1.023941 -0.813742 40 1 0 5.954339 -0.639004 0.798416 41 1 0 3.424610 -2.450609 -1.086700 42 1 0 1.234663 -2.935618 -2.058801 43 1 0 -1.152421 -1.139272 -2.610647 44 1 0 -1.516392 -2.564658 -1.653015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4272596 0.2483087 0.1970743 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17120 -19.16874 -19.15930 -19.13710 -14.32252 Alpha occ. eigenvalues -- -10.27086 -10.25688 -10.24753 -10.24227 -10.23528 Alpha occ. eigenvalues -- -10.23077 -10.22602 -10.21002 -10.20582 -10.20219 Alpha occ. eigenvalues -- -10.20013 -10.19329 -10.19125 -10.18859 -10.18549 Alpha occ. eigenvalues -- -10.18277 -10.18161 -10.18028 -1.06845 -1.05425 Alpha occ. eigenvalues -- -1.03602 -1.03203 -0.92410 -0.85891 -0.83055 Alpha occ. eigenvalues -- -0.79083 -0.78309 -0.75239 -0.73401 -0.72576 Alpha occ. eigenvalues -- -0.71121 -0.68353 -0.66447 -0.64346 -0.62090 Alpha occ. eigenvalues -- -0.60895 -0.59254 -0.58755 -0.54818 -0.53729 Alpha occ. eigenvalues -- -0.51568 -0.49869 -0.49355 -0.48932 -0.48281 Alpha occ. eigenvalues -- -0.47614 -0.46446 -0.45803 -0.45164 -0.44751 Alpha occ. eigenvalues -- -0.44462 -0.43959 -0.43102 -0.42147 -0.41733 Alpha occ. eigenvalues -- -0.41025 -0.40625 -0.40338 -0.38992 -0.38634 Alpha occ. eigenvalues -- -0.37436 -0.37265 -0.36870 -0.35959 -0.35873 Alpha occ. eigenvalues -- -0.35526 -0.34564 -0.34314 -0.33190 -0.32773 Alpha occ. eigenvalues -- -0.32028 -0.31725 -0.30336 -0.29904 -0.28000 Alpha occ. eigenvalues -- -0.24067 -0.22336 -0.20334 -0.19668 Alpha virt. eigenvalues -- -0.02019 0.00901 0.01866 0.05423 0.09064 Alpha virt. eigenvalues -- 0.09523 0.10019 0.10788 0.11385 0.12157 Alpha virt. eigenvalues -- 0.12624 0.12749 0.13273 0.13866 0.14467 Alpha virt. eigenvalues -- 0.15143 0.15556 0.15920 0.16065 0.16442 Alpha virt. eigenvalues -- 0.16810 0.17281 0.17994 0.18127 0.18821 Alpha virt. eigenvalues -- 0.19518 0.19894 0.20361 0.21570 0.21793 Alpha virt. eigenvalues -- 0.22169 0.23142 0.23633 0.24139 0.25096 Alpha virt. eigenvalues -- 0.26003 0.27023 0.28108 0.28396 0.28856 Alpha virt. eigenvalues -- 0.29207 0.31228 0.33055 0.34181 0.35234 Alpha virt. eigenvalues -- 0.35974 0.36411 0.38680 0.39327 0.41261 Alpha virt. eigenvalues -- 0.49168 0.49786 0.50725 0.51238 0.52379 Alpha virt. eigenvalues -- 0.52614 0.53597 0.54116 0.54254 0.55239 Alpha virt. eigenvalues -- 0.56110 0.57015 0.57378 0.57972 0.58765 Alpha virt. eigenvalues -- 0.59113 0.59579 0.59740 0.60141 0.61558 Alpha virt. eigenvalues -- 0.61692 0.62947 0.63015 0.63804 0.64334 Alpha virt. eigenvalues -- 0.65994 0.66558 0.67224 0.68041 0.68607 Alpha virt. eigenvalues -- 0.70230 0.70751 0.71606 0.72019 0.74222 Alpha virt. eigenvalues -- 0.74510 0.75106 0.76365 0.77588 0.78906 Alpha virt. eigenvalues -- 0.79572 0.80405 0.81829 0.82091 0.82212 Alpha virt. eigenvalues -- 0.83529 0.83821 0.84409 0.85527 0.85758 Alpha virt. eigenvalues -- 0.86066 0.86560 0.87519 0.87766 0.88151 Alpha virt. eigenvalues -- 0.88387 0.89329 0.89586 0.90120 0.91318 Alpha virt. eigenvalues -- 0.92017 0.92503 0.92816 0.94068 0.94737 Alpha virt. eigenvalues -- 0.95293 0.96165 0.97339 0.98131 0.98464 Alpha virt. eigenvalues -- 0.99091 1.00731 1.01477 1.02839 1.03939 Alpha virt. eigenvalues -- 1.04418 1.05950 1.06283 1.06903 1.08579 Alpha virt. eigenvalues -- 1.09674 1.10397 1.12170 1.13592 1.14701 Alpha virt. eigenvalues -- 1.17346 1.17648 1.18312 1.20006 1.21048 Alpha virt. eigenvalues -- 1.22613 1.23714 1.26128 1.27391 1.27937 Alpha virt. eigenvalues -- 1.29307 1.30171 1.34005 1.34689 1.35964 Alpha virt. eigenvalues -- 1.36153 1.38999 1.39175 1.43314 1.44956 Alpha virt. eigenvalues -- 1.45565 1.46718 1.48111 1.49230 1.50286 Alpha virt. eigenvalues -- 1.52069 1.52255 1.53005 1.56129 1.58717 Alpha virt. eigenvalues -- 1.60675 1.64734 1.67350 1.67497 1.68518 Alpha virt. eigenvalues -- 1.69499 1.72223 1.73325 1.73799 1.74905 Alpha virt. eigenvalues -- 1.75524 1.76091 1.77250 1.79492 1.79828 Alpha virt. eigenvalues -- 1.81439 1.82783 1.83300 1.84057 1.84606 Alpha virt. eigenvalues -- 1.85871 1.87363 1.87676 1.88731 1.89090 Alpha virt. eigenvalues -- 1.89863 1.91091 1.91800 1.92672 1.93971 Alpha virt. eigenvalues -- 1.95530 1.95771 1.96514 1.97053 1.98517 Alpha virt. eigenvalues -- 2.00178 2.01304 2.01721 2.03389 2.03805 Alpha virt. eigenvalues -- 2.04395 2.05834 2.06581 2.07144 2.07461 Alpha virt. eigenvalues -- 2.08317 2.10109 2.10971 2.12888 2.13160 Alpha virt. eigenvalues -- 2.14069 2.15778 2.17255 2.18669 2.19456 Alpha virt. eigenvalues -- 2.20976 2.22254 2.23325 2.24596 2.25096 Alpha virt. eigenvalues -- 2.27260 2.27347 2.28528 2.29293 2.31484 Alpha virt. eigenvalues -- 2.32652 2.34642 2.36122 2.36555 2.37657 Alpha virt. eigenvalues -- 2.40056 2.40675 2.42368 2.43692 2.43911 Alpha virt. eigenvalues -- 2.46701 2.48262 2.49312 2.50387 2.51294 Alpha virt. eigenvalues -- 2.53303 2.55251 2.56414 2.57351 2.58857 Alpha virt. eigenvalues -- 2.60775 2.62495 2.63451 2.64215 2.65579 Alpha virt. eigenvalues -- 2.68145 2.68294 2.68936 2.71304 2.72614 Alpha virt. eigenvalues -- 2.74411 2.76763 2.78431 2.81476 2.83744 Alpha virt. eigenvalues -- 2.84459 2.86853 2.90725 2.93363 2.94228 Alpha virt. eigenvalues -- 2.96759 2.99166 2.99933 3.01799 3.04585 Alpha virt. eigenvalues -- 3.09462 3.09724 3.18809 3.30863 3.47567 Alpha virt. eigenvalues -- 3.96137 4.00546 4.05710 4.07827 4.11941 Alpha virt. eigenvalues -- 4.16082 4.21454 4.25673 4.27318 4.30527 Alpha virt. eigenvalues -- 4.31933 4.37059 4.41778 4.43979 4.46933 Alpha virt. eigenvalues -- 4.49208 4.56141 4.59854 4.69704 4.71986 Alpha virt. eigenvalues -- 4.76835 4.93025 5.05795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316974 0.325823 -0.074231 0.006808 -0.000172 0.010653 2 C 0.325823 4.752189 0.490748 -0.015162 -0.042205 -0.024500 3 C -0.074231 0.490748 5.052830 0.472596 0.000887 -0.057112 4 C 0.006808 -0.015162 0.472596 5.122260 0.459394 -0.048376 5 C -0.000172 -0.042205 0.000887 0.459394 4.721723 0.441882 6 C 0.010653 -0.024500 -0.057112 -0.048376 0.441882 4.861954 7 C -0.046579 0.528909 -0.003332 -0.046731 -0.046182 0.438050 8 C -0.035275 -0.058508 0.010249 -0.000130 0.009979 -0.065944 9 C -0.028196 -0.012543 0.000331 0.000014 -0.000371 0.005336 10 C 0.312655 -0.024300 0.002936 -0.000161 0.000001 -0.000327 11 H -0.054485 0.003882 -0.000162 0.000002 0.000001 0.000023 12 N -0.077743 -0.001141 -0.000517 0.000010 0.000002 -0.000069 13 C 0.005586 0.000941 -0.000006 -0.000001 0.000000 -0.000396 14 C 0.000641 0.000138 -0.000038 0.000009 -0.000047 -0.008201 15 H 0.000039 0.000191 -0.000057 -0.000034 -0.000264 0.002739 16 H -0.000062 -0.000093 0.000002 0.000000 0.000017 0.000646 17 H -0.000072 -0.000070 0.000001 0.000000 -0.000001 -0.000010 18 H -0.000339 -0.000025 -0.000001 0.000000 0.000000 0.000008 19 C -0.003138 0.000125 -0.000002 0.000000 0.000000 0.000004 20 H 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 21 H -0.000785 -0.000006 -0.000001 0.000000 0.000000 0.000000 22 H 0.002148 0.000108 -0.000001 0.000000 0.000000 0.000000 23 C 0.005216 -0.006636 -0.000338 0.000029 -0.000010 0.000436 24 C -0.000265 0.000258 0.000025 0.000001 -0.000024 0.000097 25 C -0.000057 -0.000298 0.000004 -0.000076 0.000752 0.008731 26 C 0.000034 0.008315 -0.000318 -0.000140 0.004247 -0.076889 27 H -0.000001 -0.000147 0.000003 0.000007 -0.000160 0.004871 28 O -0.000098 0.006514 -0.000084 0.003818 -0.060886 0.233318 29 O 0.000001 -0.000043 0.000002 -0.000002 0.000149 0.004198 30 H -0.000013 -0.000015 0.000000 0.000000 0.000000 0.000002 31 H 0.000003 -0.000004 -0.000001 0.000000 0.000000 -0.000027 32 H 0.001704 0.002301 0.000006 -0.000036 -0.000025 -0.000369 33 H -0.000845 0.000260 0.000001 -0.000001 0.000001 0.000019 34 O 0.003161 0.000194 0.000001 0.000000 0.000001 -0.000084 35 H -0.000080 -0.000010 0.000000 0.000000 0.000000 0.000009 36 O 0.000001 0.000307 0.003148 -0.065497 0.274000 -0.055771 37 C 0.000000 -0.000017 0.000299 -0.007638 -0.042764 0.005199 38 H 0.000000 -0.000007 -0.000071 0.005493 -0.005515 -0.000395 39 H 0.000000 -0.000011 -0.000119 0.005743 -0.004715 -0.000426 40 H 0.000000 0.000000 -0.000001 0.000048 0.003350 0.000084 41 H -0.000154 0.003225 -0.033634 0.353343 -0.044871 0.003310 42 H -0.006987 -0.042824 0.355124 -0.041345 0.003617 0.000616 43 H 0.331088 -0.029488 -0.002942 -0.000005 0.000049 -0.000193 44 H 0.348437 -0.024916 -0.001373 -0.000011 0.000014 -0.000216 7 8 9 10 11 12 1 C -0.046579 -0.035275 -0.028196 0.312655 -0.054485 -0.077743 2 C 0.528909 -0.058508 -0.012543 -0.024300 0.003882 -0.001141 3 C -0.003332 0.010249 0.000331 0.002936 -0.000162 -0.000517 4 C -0.046731 -0.000130 0.000014 -0.000161 0.000002 0.000010 5 C -0.046182 0.009979 -0.000371 0.000001 0.000001 0.000002 6 C 0.438050 -0.065944 0.005336 -0.000327 0.000023 -0.000069 7 C 5.084203 0.281984 -0.043776 -0.006373 0.000759 -0.002757 8 C 0.281984 5.278406 0.328659 -0.041334 0.006875 -0.008405 9 C -0.043776 0.328659 4.845065 0.353974 -0.038928 -0.034239 10 C -0.006373 -0.041334 0.353974 5.020128 0.336210 0.297208 11 H 0.000759 0.006875 -0.038928 0.336210 0.693013 -0.048176 12 N -0.002757 -0.008405 -0.034239 0.297208 -0.048176 6.879024 13 C -0.002438 -0.035376 -0.006595 -0.044205 0.000857 0.317942 14 C -0.048889 0.340984 -0.035211 -0.022619 0.000022 -0.037526 15 H -0.004656 -0.031751 0.004508 0.000050 0.000036 0.001683 16 H 0.004289 -0.029911 -0.004145 0.000529 0.000051 0.003313 17 H 0.000143 0.003106 0.000139 0.006295 -0.000344 -0.047203 18 H -0.000035 -0.004267 0.002954 -0.007021 0.002501 -0.048497 19 C 0.000005 0.000104 0.003940 -0.041948 -0.009790 0.330815 20 H -0.000003 -0.000002 -0.000157 0.005566 -0.000135 -0.040344 21 H -0.000002 0.000073 0.000050 -0.009777 0.012192 -0.050042 22 H -0.000005 -0.000024 0.000214 0.000383 -0.002443 -0.041720 23 C 0.000841 -0.068046 0.364812 -0.060432 -0.007101 0.003166 24 C -0.004268 0.004494 -0.031816 0.004993 -0.000027 -0.000067 25 C -0.005898 -0.020641 -0.011126 -0.000077 0.000002 -0.000003 26 C -0.034410 0.269703 -0.032286 0.005372 -0.000142 0.000189 27 H 0.005511 -0.030930 0.000947 -0.000114 0.000002 0.000001 28 O -0.062384 -0.049487 0.002505 -0.000053 0.000001 0.000000 29 O -0.000869 0.002512 0.000284 -0.000001 0.000000 0.000000 30 H 0.000266 -0.003882 -0.007025 0.000322 -0.000016 -0.000001 31 H 0.000009 -0.000079 0.003399 -0.000078 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0.000001 -0.000001 4 C -0.000001 0.000009 -0.000034 0.000000 0.000000 0.000000 5 C 0.000000 -0.000047 -0.000264 0.000017 -0.000001 0.000000 6 C -0.000396 -0.008201 0.002739 0.000646 -0.000010 0.000008 7 C -0.002438 -0.048889 -0.004656 0.004289 0.000143 -0.000035 8 C -0.035376 0.340984 -0.031751 -0.029911 0.003106 -0.004267 9 C -0.006595 -0.035211 0.004508 -0.004145 0.000139 0.002954 10 C -0.044205 -0.022619 0.000050 0.000529 0.006295 -0.007021 11 H 0.000857 0.000022 0.000036 0.000051 -0.000344 0.002501 12 N 0.317942 -0.037526 0.001683 0.003313 -0.047203 -0.048497 13 C 4.900390 0.362666 -0.028937 -0.029407 0.367012 0.352131 14 C 0.362666 5.103848 0.363245 0.354454 -0.025531 -0.042497 15 H -0.028937 0.363245 0.572343 -0.033656 -0.009946 0.005512 16 H -0.029407 0.354454 -0.033656 0.594477 0.001646 -0.004660 17 H 0.367012 -0.025531 -0.009946 0.001646 0.624127 -0.052788 18 H 0.352131 -0.042497 0.005512 -0.004660 -0.052788 0.655579 19 C -0.053025 0.005343 -0.000043 -0.000196 -0.005204 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0.003161 -0.000080 0.000001 2 C -0.000004 0.002301 0.000260 0.000194 -0.000010 0.000307 3 C -0.000001 0.000006 0.000001 0.000001 0.000000 0.003148 4 C 0.000000 -0.000036 -0.000001 0.000000 0.000000 -0.065497 5 C 0.000000 -0.000025 0.000001 0.000001 0.000000 0.274000 6 C -0.000027 -0.000369 0.000019 -0.000084 0.000009 -0.055771 7 C 0.000009 0.005865 0.000035 0.002444 -0.000287 0.003308 8 C -0.000079 -0.005285 0.006365 -0.050244 0.008673 -0.000081 9 C 0.003399 -0.024281 -0.027142 0.175383 -0.019372 0.000000 10 C -0.000078 -0.004559 -0.004471 -0.032761 -0.005915 0.000000 11 H -0.000001 0.000029 0.004768 -0.004780 0.008585 0.000000 12 N 0.000001 0.000064 -0.000061 -0.002115 -0.000898 0.000000 13 C 0.000000 -0.000037 0.000015 -0.006548 0.000390 0.000000 14 C 0.000013 0.000062 -0.000177 -0.002523 -0.000243 0.000001 15 H 0.000000 -0.000003 0.000003 0.000134 0.000011 0.000002 16 H 0.000000 -0.000005 0.000003 0.001907 -0.000036 0.000000 17 H 0.000000 0.000000 0.000000 0.000695 -0.000045 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-0.000395 -0.000426 0.000084 0.003310 0.000616 7 C -0.000116 0.000013 -0.000007 0.000004 0.000985 0.004756 8 C 0.000004 0.000000 0.000000 0.000000 0.000006 -0.000172 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 10 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000098 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 16 H 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000002 0.000000 0.000000 0.000000 0.000004 0.000003 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O -0.000042 0.000002 -0.000005 -0.000002 -0.000040 0.000002 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 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 -0.000003 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.250766 -0.035475 -0.035385 -0.033559 -0.007205 -0.000040 37 C 4.889732 0.362106 0.362095 0.387420 0.006439 -0.000010 38 H 0.362106 0.607175 -0.050644 -0.032295 0.001190 0.000006 39 H 0.362095 -0.050644 0.601487 -0.030963 0.001711 0.000002 40 H 0.387420 -0.032295 -0.030963 0.534051 -0.000075 0.000000 41 H 0.006439 0.001190 0.001711 -0.000075 0.590825 -0.005374 42 H -0.000010 0.000006 0.000002 0.000000 -0.005374 0.610846 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000925 44 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.002736 43 44 1 C 0.331088 0.348437 2 C -0.029488 -0.024916 3 C -0.002942 -0.001373 4 C -0.000005 -0.000011 5 C 0.000049 0.000014 6 C -0.000193 -0.000216 7 C -0.003034 0.000726 8 C 0.001506 0.000164 9 C -0.006253 0.004146 10 C -0.028067 -0.023163 11 H 0.002907 -0.001763 12 N 0.005831 -0.003698 13 C -0.000230 0.000160 14 C -0.000031 0.000005 15 H 0.000005 -0.000004 16 H 0.000002 -0.000001 17 H 0.000000 -0.000022 18 H 0.000021 0.000006 19 C -0.000105 0.000897 20 H 0.000000 -0.000285 21 H 0.000077 0.000111 22 H -0.000504 0.004182 23 C 0.002746 -0.000003 24 C 0.000099 -0.000002 25 C -0.000008 0.000000 26 C 0.000024 0.000010 27 H 0.000000 0.000000 28 O 0.000001 0.000000 29 O 0.000000 0.000000 30 H -0.000001 0.000000 31 H 0.000000 0.000000 32 H 0.000400 0.000220 33 H 0.000352 -0.000023 34 O -0.000044 -0.000043 35 H 0.000024 -0.000007 36 O 0.000000 0.000000 37 C 0.000000 0.000000 38 H 0.000000 0.000000 39 H 0.000000 0.000000 40 H 0.000000 0.000000 41 H 0.000000 -0.000001 42 H 0.000925 0.002736 43 H 0.618531 -0.036665 44 H -0.036665 0.577918 Mulliken charges: 1 1 C -0.341397 2 C 0.158537 3 C -0.214854 4 C -0.204229 5 C 0.328148 6 C 0.317120 7 C -0.000074 8 C -0.014074 9 C 0.266797 10 C 0.011036 11 H 0.095579 12 N -0.394016 13 C -0.100860 14 C -0.277121 15 H 0.158601 16 H 0.143429 17 H 0.132570 18 H 0.127760 19 C -0.296036 20 H 0.151982 21 H 0.114921 22 H 0.147165 23 C -0.307251 24 C -0.349820 25 C 0.448047 26 C 0.008381 27 H 0.168865 28 O -0.523535 29 O -0.426678 30 H 0.172568 31 H 0.165214 32 H 0.167187 33 H 0.130575 34 O -0.653811 35 H 0.389686 36 O -0.502324 37 C -0.213477 38 H 0.148417 39 H 0.151237 40 H 0.171938 41 H 0.130315 42 H 0.118035 43 H 0.142981 44 H 0.152466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045950 2 C 0.158537 3 C -0.096819 4 C -0.073914 5 C 0.328148 6 C 0.317120 7 C -0.000074 8 C -0.014074 9 C 0.266797 10 C 0.106614 12 N -0.394016 13 C 0.159471 14 C 0.024909 19 C 0.118032 23 C -0.009489 24 C -0.012038 25 C 0.448047 26 C 0.177246 28 O -0.523535 29 O -0.426678 34 O -0.264125 36 O -0.502324 37 C 0.258114 Electronic spatial extent (au): = 6083.8033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2775 Y= -2.3328 Z= -1.9684 Tot= 4.4787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.6548 YY= -136.9709 ZZ= -130.9923 XY= -13.5352 XZ= 1.6195 YZ= 0.9468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5512 YY= -7.7649 ZZ= -1.7863 XY= -13.5352 XZ= 1.6195 YZ= 0.9468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.2010 YYY= -4.2921 ZZZ= 8.7511 XYY= -21.6360 XXY= -40.2287 XXZ= -17.5668 XZZ= -8.4936 YZZ= 5.1173 YYZ= 0.4773 XYZ= 10.2609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3918.6072 YYYY= -2394.7539 ZZZZ= -1044.4030 XXXY= -182.3304 XXXZ= 54.5205 YYYX= -77.5660 YYYZ= 34.0061 ZZZX= 2.7089 ZZZY= -6.2044 XXYY= -1129.7036 XXZZ= -941.1410 YYZZ= -534.7572 XXYZ= -22.6306 YYXZ= 15.8124 ZZXY= -1.8364 N-N= 2.150742281135D+03 E-N=-6.756059808491D+03 KE= 1.044542170133D+03 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C18H21N1O4\BESSELMAN\23-Jun- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C18H21O4N oxycod one\\0,1\C,0.0037064052,0.0638002975,-0.0472672101\C,0.0615618502,-0.0 036637197,1.4666784265\C,1.2270074513,-0.0043426384,2.241533406\C,1.16 72086353,0.0872997667,3.6402954461\C,-0.0518826749,0.2393200957,4.3251 576901\C,-1.2080604869,0.2559612636,3.5375904649\C,-1.1357340765,0.068 0958094,2.1678531737\C,-2.5511345727,0.0566213697,1.6202108711\C,-2.50 30387812,0.6549926506,0.2072158642\C,-1.4370559276,-0.1918548446,-0.56 07449333\H,-1.4973027512,0.1205399871,-1.6204910947\N,-1.6842369987,-1 .6428278078,-0.4409210311\C,-2.9249055726,-2.0762128327,0.1949318152\C ,-3.1355025432,-1.3897215116,1.5559711603\H,-2.6802213177,-1.978908555 1,2.3576533729\H,-4.2120936409,-1.3494547193,1.7535831612\H,-2.8432589 309,-3.1599961091,0.3469634498\H,-3.8041102328,-1.906865172,-0.4468226 082\C,-1.4017624324,-2.3641503836,-1.6667836318\H,-1.4013172727,-3.442 3125399,-1.4701587244\H,-2.1369527965,-2.1669855105,-2.473706151\H,-0. 409292498,-2.0954297522,-2.0459774732\C,-2.1907129428,2.1637953791,0.2 382058026\C,-3.2200809077,2.8944499922,1.1241188541\C,-3.1236027822,2. 4091787452,2.5613965166\C,-3.2163373529,0.8766185796,2.7610551503\H,-4 .266166551,0.6116218124,2.9234162479\O,-2.4932460669,0.5043743761,3.96 35893467\O,-2.9820227494,3.1582530909,3.5033144367\H,-4.2256729345,2.6 786336628,0.7402119063\H,-3.0692792193,3.9773689918,1.1201760366\H,-1. 1828938124,2.353133743,0.6188226355\H,-2.2261024309,2.5635736153,-0.78 47351697\O,-3.8023016019,0.4882464207,-0.3842522001\H,-3.7341773279,0. 7576769755,-1.3151083951\O,-0.2011897863,0.3935265785,5.6704809797\C,0 .9715583795,0.4471417434,6.4647013261\H,1.547055578,-0.4865039721,6.40 11979062\H,1.6168533908,1.2876781326,6.1757051945\H,0.6299198326,0.590 530761,7.4913527681\H,2.095651513,0.0823124021,4.2006919681\H,2.201726 1628,-0.0606726833,1.762580491\H,0.3641581691,1.045435094,-0.389031348 5\H,0.66772874,-0.6796864027,-0.5033078768\\Version=EM64L-G09RevD.01\S tate=1-A\HF=-1054.1521978\RMSD=7.352e-09\RMSF=8.745e-06\Dipole=0.63177 07,-0.3833511,-1.5996076\Quadrupole=3.0095416,-7.1220874,4.1125458,1.3 994725,8.4813003,-5.8077937\PG=C01 [X(C18H21N1O4)]\\@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 6 hours 0 minutes 3.4 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 20:14:00 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.chk" ------------------- C18H21O4N oxycodone ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0037064052,0.0638002975,-0.0472672101 C,0,0.0615618502,-0.0036637197,1.4666784265 C,0,1.2270074513,-0.0043426384,2.241533406 C,0,1.1672086353,0.0872997667,3.6402954461 C,0,-0.0518826749,0.2393200957,4.3251576901 C,0,-1.2080604869,0.2559612636,3.5375904649 C,0,-1.1357340765,0.0680958094,2.1678531737 C,0,-2.5511345727,0.0566213697,1.6202108711 C,0,-2.5030387812,0.6549926506,0.2072158642 C,0,-1.4370559276,-0.1918548446,-0.5607449333 H,0,-1.4973027512,0.1205399871,-1.6204910947 N,0,-1.6842369987,-1.6428278078,-0.4409210311 C,0,-2.9249055726,-2.0762128327,0.1949318152 C,0,-3.1355025432,-1.3897215116,1.5559711603 H,0,-2.6802213177,-1.9789085551,2.3576533729 H,0,-4.2120936409,-1.3494547193,1.7535831612 H,0,-2.8432589309,-3.1599961091,0.3469634498 H,0,-3.8041102328,-1.906865172,-0.4468226082 C,0,-1.4017624324,-2.3641503836,-1.6667836318 H,0,-1.4013172727,-3.4423125399,-1.4701587244 H,0,-2.1369527965,-2.1669855105,-2.473706151 H,0,-0.409292498,-2.0954297522,-2.0459774732 C,0,-2.1907129428,2.1637953791,0.2382058026 C,0,-3.2200809077,2.8944499922,1.1241188541 C,0,-3.1236027822,2.4091787452,2.5613965166 C,0,-3.2163373529,0.8766185796,2.7610551503 H,0,-4.266166551,0.6116218124,2.9234162479 O,0,-2.4932460669,0.5043743761,3.9635893467 O,0,-2.9820227494,3.1582530909,3.5033144367 H,0,-4.2256729345,2.6786336628,0.7402119063 H,0,-3.0692792193,3.9773689918,1.1201760366 H,0,-1.1828938124,2.353133743,0.6188226355 H,0,-2.2261024309,2.5635736153,-0.7847351697 O,0,-3.8023016019,0.4882464207,-0.3842522001 H,0,-3.7341773279,0.7576769755,-1.3151083951 O,0,-0.2011897863,0.3935265785,5.6704809797 C,0,0.9715583795,0.4471417434,6.4647013261 H,0,1.547055578,-0.4865039721,6.4011979062 H,0,1.6168533908,1.2876781326,6.1757051945 H,0,0.6299198326,0.590530761,7.4913527681 H,0,2.095651513,0.0823124021,4.2006919681 H,0,2.2017261628,-0.0606726833,1.762580491 H,0,0.3641581691,1.045435094,-0.3890313485 H,0,0.66772874,-0.6796864027,-0.5033078768 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5166 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5507 calculate D2E/DX2 analytically ! ! R3 R(1,43) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,44) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3995 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3894 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.403 calculate D2E/DX2 analytically ! ! R8 R(3,42) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4065 calculate D2E/DX2 analytically ! ! R10 R(4,41) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.399 calculate D2E/DX2 analytically ! ! R12 R(5,36) 1.3623 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3845 calculate D2E/DX2 analytically ! ! R14 R(6,28) 1.3765 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.5177 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5352 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.5613 calculate D2E/DX2 analytically ! ! R18 R(8,26) 1.5545 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5631 calculate D2E/DX2 analytically ! ! R20 R(9,23) 1.5411 calculate D2E/DX2 analytically ! ! R21 R(9,34) 1.4373 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.1065 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.4767 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.4599 calculate D2E/DX2 analytically ! ! R25 R(12,19) 1.4501 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.5388 calculate D2E/DX2 analytically ! ! R27 R(13,17) 1.0974 calculate D2E/DX2 analytically ! ! R28 R(13,18) 1.1016 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0941 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.0953 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.0959 calculate D2E/DX2 analytically ! ! R32 R(19,21) 1.1093 calculate D2E/DX2 analytically ! ! R33 R(19,22) 1.0959 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.5422 calculate D2E/DX2 analytically ! ! R35 R(23,32) 1.0938 calculate D2E/DX2 analytically ! ! R36 R(23,33) 1.0989 calculate D2E/DX2 analytically ! ! R37 R(24,25) 1.5201 calculate D2E/DX2 analytically ! ! R38 R(24,30) 1.0978 calculate D2E/DX2 analytically ! ! R39 R(24,31) 1.0934 calculate D2E/DX2 analytically ! ! R40 R(25,26) 1.5483 calculate D2E/DX2 analytically ! ! R41 R(25,29) 1.2118 calculate D2E/DX2 analytically ! ! R42 R(26,27) 1.0949 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.4517 calculate D2E/DX2 analytically ! ! R44 R(34,35) 0.9715 calculate D2E/DX2 analytically ! ! R45 R(36,37) 1.4174 calculate D2E/DX2 analytically ! ! R46 R(37,38) 1.0986 calculate D2E/DX2 analytically ! ! R47 R(37,39) 1.0984 calculate D2E/DX2 analytically ! ! R48 R(37,40) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.0178 calculate D2E/DX2 analytically ! ! A2 A(2,1,43) 109.7132 calculate D2E/DX2 analytically ! ! A3 A(2,1,44) 111.2244 calculate D2E/DX2 analytically ! ! A4 A(10,1,43) 110.4041 calculate D2E/DX2 analytically ! ! A5 A(10,1,44) 108.2534 calculate D2E/DX2 analytically ! ! A6 A(43,1,44) 106.1092 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.7673 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.9457 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 115.9914 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0942 calculate D2E/DX2 analytically ! ! A11 A(2,3,42) 120.1703 calculate D2E/DX2 analytically ! ! A12 A(4,3,42) 118.7286 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.9672 calculate D2E/DX2 analytically ! ! A14 A(3,4,41) 118.5799 calculate D2E/DX2 analytically ! ! A15 A(5,4,41) 119.4011 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.3252 calculate D2E/DX2 analytically ! ! A17 A(4,5,36) 126.0194 calculate D2E/DX2 analytically ! ! A18 A(6,5,36) 117.6448 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.8083 calculate D2E/DX2 analytically ! ! A20 A(5,6,28) 126.834 calculate D2E/DX2 analytically ! ! A21 A(7,6,28) 112.2991 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 123.4591 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 128.4025 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 108.0175 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 107.4543 calculate D2E/DX2 analytically ! ! A26 A(7,8,14) 111.7721 calculate D2E/DX2 analytically ! ! A27 A(7,8,26) 97.4854 calculate D2E/DX2 analytically ! ! A28 A(9,8,14) 109.5682 calculate D2E/DX2 analytically ! ! A29 A(9,8,26) 118.8998 calculate D2E/DX2 analytically ! ! A30 A(14,8,26) 111.0208 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 105.2122 calculate D2E/DX2 analytically ! ! A32 A(8,9,23) 111.6807 calculate D2E/DX2 analytically ! ! A33 A(8,9,34) 107.7714 calculate D2E/DX2 analytically ! ! A34 A(10,9,23) 113.7091 calculate D2E/DX2 analytically ! ! A35 A(10,9,34) 110.5762 calculate D2E/DX2 analytically ! ! A36 A(23,9,34) 107.7621 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 112.4333 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 108.734 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 106.8954 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 106.2881 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 112.229 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 110.2432 calculate D2E/DX2 analytically ! ! A43 A(10,12,13) 117.986 calculate D2E/DX2 analytically ! ! A44 A(10,12,19) 112.8018 calculate D2E/DX2 analytically ! ! A45 A(13,12,19) 112.7096 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 111.6592 calculate D2E/DX2 analytically ! ! A47 A(12,13,17) 106.8743 calculate D2E/DX2 analytically ! ! A48 A(12,13,18) 112.2647 calculate D2E/DX2 analytically ! ! A49 A(14,13,17) 109.1603 calculate D2E/DX2 analytically ! ! A50 A(14,13,18) 109.7214 calculate D2E/DX2 analytically ! ! A51 A(17,13,18) 106.9716 calculate D2E/DX2 analytically ! ! A52 A(8,14,13) 113.4808 calculate D2E/DX2 analytically ! ! A53 A(8,14,15) 108.2381 calculate D2E/DX2 analytically ! ! A54 A(8,14,16) 109.0513 calculate D2E/DX2 analytically ! ! A55 A(13,14,15) 110.5409 calculate D2E/DX2 analytically ! ! A56 A(13,14,16) 108.0883 calculate D2E/DX2 analytically ! ! A57 A(15,14,16) 107.2537 calculate D2E/DX2 analytically ! ! A58 A(12,19,20) 109.7408 calculate D2E/DX2 analytically ! ! A59 A(12,19,21) 113.417 calculate D2E/DX2 analytically ! ! A60 A(12,19,22) 110.3003 calculate D2E/DX2 analytically ! ! A61 A(20,19,21) 107.7964 calculate D2E/DX2 analytically ! ! A62 A(20,19,22) 107.6341 calculate D2E/DX2 analytically ! ! A63 A(21,19,22) 107.754 calculate D2E/DX2 analytically ! ! A64 A(9,23,24) 109.8848 calculate D2E/DX2 analytically ! ! A65 A(9,23,32) 111.2969 calculate D2E/DX2 analytically ! ! A66 A(9,23,33) 109.3259 calculate D2E/DX2 analytically ! ! A67 A(24,23,32) 109.4569 calculate D2E/DX2 analytically ! ! A68 A(24,23,33) 109.9321 calculate D2E/DX2 analytically ! ! A69 A(32,23,33) 106.8958 calculate D2E/DX2 analytically ! ! A70 A(23,24,25) 110.4602 calculate D2E/DX2 analytically ! ! A71 A(23,24,30) 108.5047 calculate D2E/DX2 analytically ! ! A72 A(23,24,31) 112.0317 calculate D2E/DX2 analytically ! ! A73 A(25,24,30) 109.0285 calculate D2E/DX2 analytically ! ! A74 A(25,24,31) 108.1104 calculate D2E/DX2 analytically ! ! A75 A(30,24,31) 108.65 calculate D2E/DX2 analytically ! ! A76 A(24,25,26) 115.7301 calculate D2E/DX2 analytically ! ! A77 A(24,25,29) 123.0281 calculate D2E/DX2 analytically ! ! A78 A(26,25,29) 121.2417 calculate D2E/DX2 analytically ! ! A79 A(8,26,25) 113.6954 calculate D2E/DX2 analytically ! ! A80 A(8,26,27) 113.0468 calculate D2E/DX2 analytically ! ! A81 A(8,26,28) 105.0418 calculate D2E/DX2 analytically ! ! A82 A(25,26,27) 108.4291 calculate D2E/DX2 analytically ! ! A83 A(25,26,28) 109.317 calculate D2E/DX2 analytically ! ! A84 A(27,26,28) 107.0198 calculate D2E/DX2 analytically ! ! A85 A(6,28,26) 104.771 calculate D2E/DX2 analytically ! ! A86 A(9,34,35) 107.3829 calculate D2E/DX2 analytically ! ! A87 A(5,36,37) 117.836 calculate D2E/DX2 analytically ! ! A88 A(36,37,38) 111.6473 calculate D2E/DX2 analytically ! ! A89 A(36,37,39) 111.5684 calculate D2E/DX2 analytically ! ! A90 A(36,37,40) 105.8459 calculate D2E/DX2 analytically ! ! A91 A(38,37,39) 109.11 calculate D2E/DX2 analytically ! ! A92 A(38,37,40) 109.268 calculate D2E/DX2 analytically ! ! A93 A(39,37,40) 109.3203 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 170.6238 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) -15.8921 calculate D2E/DX2 analytically ! ! D3 D(43,1,2,3) -67.0724 calculate D2E/DX2 analytically ! ! D4 D(43,1,2,7) 106.4117 calculate D2E/DX2 analytically ! ! D5 D(44,1,2,3) 50.0147 calculate D2E/DX2 analytically ! ! D6 D(44,1,2,7) -136.5012 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 48.0116 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 165.4258 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -75.5712 calculate D2E/DX2 analytically ! ! D10 D(43,1,10,9) -73.8901 calculate D2E/DX2 analytically ! ! D11 D(43,1,10,11) 43.5241 calculate D2E/DX2 analytically ! ! D12 D(43,1,10,12) 162.5271 calculate D2E/DX2 analytically ! ! D13 D(44,1,10,9) 170.362 calculate D2E/DX2 analytically ! ! D14 D(44,1,10,11) -72.2239 calculate D2E/DX2 analytically ! ! D15 D(44,1,10,12) 46.7792 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 172.4858 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,42) -6.5415 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -1.1109 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,42) 179.8618 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -168.1405 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) 7.3692 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 5.98 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -178.5103 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -2.686 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,41) 179.9506 calculate D2E/DX2 analytically ! ! D26 D(42,3,4,5) 176.3551 calculate D2E/DX2 analytically ! ! D27 D(42,3,4,41) -1.0084 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 1.7678 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,36) -177.011 calculate D2E/DX2 analytically ! ! D30 D(41,4,5,6) 179.1103 calculate D2E/DX2 analytically ! ! D31 D(41,4,5,36) 0.3315 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 2.9159 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,28) -174.0789 calculate D2E/DX2 analytically ! ! D34 D(36,5,6,7) -178.1991 calculate D2E/DX2 analytically ! ! D35 D(36,5,6,28) 4.8061 calculate D2E/DX2 analytically ! ! D36 D(4,5,36,37) 1.9814 calculate D2E/DX2 analytically ! ! D37 D(6,5,36,37) -176.783 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,2) -7.0949 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,8) 176.6043 calculate D2E/DX2 analytically ! ! D40 D(28,6,7,2) 170.3058 calculate D2E/DX2 analytically ! ! D41 D(28,6,7,8) -5.9951 calculate D2E/DX2 analytically ! ! D42 D(5,6,28,26) 160.1931 calculate D2E/DX2 analytically ! ! D43 D(7,6,28,26) -17.0174 calculate D2E/DX2 analytically ! ! D44 D(2,7,8,9) -28.3886 calculate D2E/DX2 analytically ! ! D45 D(2,7,8,14) 91.853 calculate D2E/DX2 analytically ! ! D46 D(2,7,8,26) -151.9117 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,9) 147.673 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,14) -92.0854 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,26) 24.1499 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,10) 54.5934 calculate D2E/DX2 analytically ! ! D51 D(7,8,9,23) -69.2221 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,34) 172.6031 calculate D2E/DX2 analytically ! ! D53 D(14,8,9,10) -67.0356 calculate D2E/DX2 analytically ! ! D54 D(14,8,9,23) 169.1489 calculate D2E/DX2 analytically ! ! D55 D(14,8,9,34) 50.974 calculate D2E/DX2 analytically ! ! D56 D(26,8,9,10) 163.8353 calculate D2E/DX2 analytically ! ! D57 D(26,8,9,23) 40.0197 calculate D2E/DX2 analytically ! ! D58 D(26,8,9,34) -78.1551 calculate D2E/DX2 analytically ! ! D59 D(7,8,14,13) -93.1698 calculate D2E/DX2 analytically ! ! D60 D(7,8,14,15) 29.9188 calculate D2E/DX2 analytically ! ! D61 D(7,8,14,16) 146.2898 calculate D2E/DX2 analytically ! ! D62 D(9,8,14,13) 25.8267 calculate D2E/DX2 analytically ! ! D63 D(9,8,14,15) 148.9154 calculate D2E/DX2 analytically ! ! D64 D(9,8,14,16) -94.7137 calculate D2E/DX2 analytically ! ! D65 D(26,8,14,13) 159.1462 calculate D2E/DX2 analytically ! ! D66 D(26,8,14,15) -77.7651 calculate D2E/DX2 analytically ! ! D67 D(26,8,14,16) 38.6059 calculate D2E/DX2 analytically ! ! D68 D(7,8,26,25) 85.631 calculate D2E/DX2 analytically ! ! D69 D(7,8,26,27) -150.182 calculate D2E/DX2 analytically ! ! D70 D(7,8,26,28) -33.8416 calculate D2E/DX2 analytically ! ! D71 D(9,8,26,25) -29.0831 calculate D2E/DX2 analytically ! ! D72 D(9,8,26,27) 95.1039 calculate D2E/DX2 analytically ! ! D73 D(9,8,26,28) -148.5556 calculate D2E/DX2 analytically ! ! D74 D(14,8,26,25) -157.544 calculate D2E/DX2 analytically ! ! D75 D(14,8,26,27) -33.357 calculate D2E/DX2 analytically ! ! D76 D(14,8,26,28) 82.9835 calculate D2E/DX2 analytically ! ! D77 D(8,9,10,1) -69.5576 calculate D2E/DX2 analytically ! ! D78 D(8,9,10,11) 171.585 calculate D2E/DX2 analytically ! ! D79 D(8,9,10,12) 50.999 calculate D2E/DX2 analytically ! ! D80 D(23,9,10,1) 52.9599 calculate D2E/DX2 analytically ! ! D81 D(23,9,10,11) -65.8975 calculate D2E/DX2 analytically ! ! D82 D(23,9,10,12) 173.5165 calculate D2E/DX2 analytically ! ! D83 D(34,9,10,1) 174.3426 calculate D2E/DX2 analytically ! ! D84 D(34,9,10,11) 55.4851 calculate D2E/DX2 analytically ! ! D85 D(34,9,10,12) -65.1009 calculate D2E/DX2 analytically ! ! D86 D(8,9,23,24) -55.8438 calculate D2E/DX2 analytically ! ! D87 D(8,9,23,32) 65.5673 calculate D2E/DX2 analytically ! ! D88 D(8,9,23,33) -176.5753 calculate D2E/DX2 analytically ! ! D89 D(10,9,23,24) -174.7247 calculate D2E/DX2 analytically ! ! D90 D(10,9,23,32) -53.3136 calculate D2E/DX2 analytically ! ! D91 D(10,9,23,33) 64.5438 calculate D2E/DX2 analytically ! ! D92 D(34,9,23,24) 62.3366 calculate D2E/DX2 analytically ! ! D93 D(34,9,23,32) -176.2523 calculate D2E/DX2 analytically ! ! D94 D(34,9,23,33) -58.3949 calculate D2E/DX2 analytically ! ! D95 D(8,9,34,35) -172.5055 calculate D2E/DX2 analytically ! ! D96 D(10,9,34,35) -58.0088 calculate D2E/DX2 analytically ! ! D97 D(23,9,34,35) 66.8282 calculate D2E/DX2 analytically ! ! D98 D(1,10,12,13) 131.3203 calculate D2E/DX2 analytically ! ! D99 D(1,10,12,19) -94.4414 calculate D2E/DX2 analytically ! ! D100 D(9,10,12,13) 7.6114 calculate D2E/DX2 analytically ! ! D101 D(9,10,12,19) 141.8497 calculate D2E/DX2 analytically ! ! D102 D(11,10,12,13) -110.66 calculate D2E/DX2 analytically ! ! D103 D(11,10,12,19) 23.5783 calculate D2E/DX2 analytically ! ! D104 D(10,12,13,14) -50.9683 calculate D2E/DX2 analytically ! ! D105 D(10,12,13,17) -170.2758 calculate D2E/DX2 analytically ! ! D106 D(10,12,13,18) 72.7369 calculate D2E/DX2 analytically ! ! D107 D(19,12,13,14) 174.7537 calculate D2E/DX2 analytically ! ! D108 D(19,12,13,17) 55.4462 calculate D2E/DX2 analytically ! ! D109 D(19,12,13,18) -61.5412 calculate D2E/DX2 analytically ! ! D110 D(10,12,19,20) 168.4801 calculate D2E/DX2 analytically ! ! D111 D(10,12,19,21) -70.9039 calculate D2E/DX2 analytically ! ! D112 D(10,12,19,22) 50.0611 calculate D2E/DX2 analytically ! ! D113 D(13,12,19,20) -54.8212 calculate D2E/DX2 analytically ! ! D114 D(13,12,19,21) 65.7947 calculate D2E/DX2 analytically ! ! D115 D(13,12,19,22) -173.2402 calculate D2E/DX2 analytically ! ! D116 D(12,13,14,8) 32.0867 calculate D2E/DX2 analytically ! ! D117 D(12,13,14,15) -89.7273 calculate D2E/DX2 analytically ! ! D118 D(12,13,14,16) 153.1696 calculate D2E/DX2 analytically ! ! D119 D(17,13,14,8) 150.0318 calculate D2E/DX2 analytically ! ! D120 D(17,13,14,15) 28.2178 calculate D2E/DX2 analytically ! ! D121 D(17,13,14,16) -88.8854 calculate D2E/DX2 analytically ! ! D122 D(18,13,14,8) -93.0429 calculate D2E/DX2 analytically ! ! D123 D(18,13,14,15) 145.143 calculate D2E/DX2 analytically ! ! D124 D(18,13,14,16) 28.0399 calculate D2E/DX2 analytically ! ! D125 D(9,23,24,25) 63.0304 calculate D2E/DX2 analytically ! ! D126 D(9,23,24,30) -56.4308 calculate D2E/DX2 analytically ! ! D127 D(9,23,24,31) -176.3793 calculate D2E/DX2 analytically ! ! D128 D(32,23,24,25) -59.4763 calculate D2E/DX2 analytically ! ! D129 D(32,23,24,30) -178.9375 calculate D2E/DX2 analytically ! ! D130 D(32,23,24,31) 61.114 calculate D2E/DX2 analytically ! ! D131 D(33,23,24,25) -176.6044 calculate D2E/DX2 analytically ! ! D132 D(33,23,24,30) 63.9344 calculate D2E/DX2 analytically ! ! D133 D(33,23,24,31) -56.0141 calculate D2E/DX2 analytically ! ! D134 D(23,24,25,26) -53.1085 calculate D2E/DX2 analytically ! ! D135 D(23,24,25,29) 126.8326 calculate D2E/DX2 analytically ! ! D136 D(30,24,25,26) 66.0355 calculate D2E/DX2 analytically ! ! D137 D(30,24,25,29) -114.0234 calculate D2E/DX2 analytically ! ! D138 D(31,24,25,26) -176.0148 calculate D2E/DX2 analytically ! ! D139 D(31,24,25,29) 3.9263 calculate D2E/DX2 analytically ! ! D140 D(24,25,26,8) 35.3469 calculate D2E/DX2 analytically ! ! D141 D(24,25,26,27) -91.2997 calculate D2E/DX2 analytically ! ! D142 D(24,25,26,28) 152.358 calculate D2E/DX2 analytically ! ! D143 D(29,25,26,8) -144.5953 calculate D2E/DX2 analytically ! ! D144 D(29,25,26,27) 88.7581 calculate D2E/DX2 analytically ! ! D145 D(29,25,26,28) -27.5842 calculate D2E/DX2 analytically ! ! D146 D(8,26,28,6) 32.451 calculate D2E/DX2 analytically ! ! D147 D(25,26,28,6) -89.9034 calculate D2E/DX2 analytically ! ! D148 D(27,26,28,6) 152.862 calculate D2E/DX2 analytically ! ! D149 D(5,36,37,38) -62.2308 calculate D2E/DX2 analytically ! ! D150 D(5,36,37,39) 60.1558 calculate D2E/DX2 analytically ! ! D151 D(5,36,37,40) 178.9726 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 0.003706 0.063800 -0.047267 2 6 0 0.061562 -0.003664 1.466678 3 6 0 1.227007 -0.004343 2.241533 4 6 0 1.167209 0.087300 3.640295 5 6 0 -0.051883 0.239320 4.325158 6 6 0 -1.208060 0.255961 3.537590 7 6 0 -1.135734 0.068096 2.167853 8 6 0 -2.551135 0.056621 1.620211 9 6 0 -2.503039 0.654993 0.207216 10 6 0 -1.437056 -0.191855 -0.560745 11 1 0 -1.497303 0.120540 -1.620491 12 7 0 -1.684237 -1.642828 -0.440921 13 6 0 -2.924906 -2.076213 0.194932 14 6 0 -3.135503 -1.389722 1.555971 15 1 0 -2.680221 -1.978909 2.357653 16 1 0 -4.212094 -1.349455 1.753583 17 1 0 -2.843259 -3.159996 0.346963 18 1 0 -3.804110 -1.906865 -0.446823 19 6 0 -1.401762 -2.364150 -1.666784 20 1 0 -1.401317 -3.442313 -1.470159 21 1 0 -2.136953 -2.166986 -2.473706 22 1 0 -0.409292 -2.095430 -2.045977 23 6 0 -2.190713 2.163795 0.238206 24 6 0 -3.220081 2.894450 1.124119 25 6 0 -3.123603 2.409179 2.561397 26 6 0 -3.216337 0.876619 2.761055 27 1 0 -4.266167 0.611622 2.923416 28 8 0 -2.493246 0.504374 3.963589 29 8 0 -2.982023 3.158253 3.503314 30 1 0 -4.225673 2.678634 0.740212 31 1 0 -3.069279 3.977369 1.120176 32 1 0 -1.182894 2.353134 0.618823 33 1 0 -2.226102 2.563574 -0.784735 34 8 0 -3.802302 0.488246 -0.384252 35 1 0 -3.734177 0.757677 -1.315108 36 8 0 -0.201190 0.393527 5.670481 37 6 0 0.971558 0.447142 6.464701 38 1 0 1.547056 -0.486504 6.401198 39 1 0 1.616853 1.287678 6.175705 40 1 0 0.629920 0.590531 7.491353 41 1 0 2.095652 0.082312 4.200692 42 1 0 2.201726 -0.060673 1.762580 43 1 0 0.364158 1.045435 -0.389031 44 1 0 0.667729 -0.679686 -0.503308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516552 0.000000 3 C 2.596097 1.399523 0.000000 4 C 3.866834 2.440357 1.403036 0.000000 5 C 4.376299 2.871030 2.456913 1.406531 0.000000 6 C 3.788998 2.442954 2.770754 2.383464 1.399030 7 C 2.491004 1.389357 2.365000 2.733496 2.420334 8 C 3.050860 2.617898 3.829375 4.231756 3.687326 9 C 2.588057 2.932107 4.299583 5.057571 4.810239 10 C 1.550747 2.528184 3.871067 4.950643 5.096730 11 H 2.175151 3.460650 4.727864 5.897169 6.119974 12 N 2.432426 3.061635 4.284337 5.270713 5.377971 13 C 3.635256 3.851206 5.071450 5.770331 5.538476 14 C 3.812838 3.485735 4.628257 5.003931 4.453188 15 H 4.142435 3.494682 4.379364 4.551605 3.962294 16 H 4.797220 4.489721 5.624166 5.878847 5.142427 17 H 4.318969 4.433303 5.487678 6.121668 5.930697 18 H 4.306116 4.714561 6.013235 6.737599 6.438720 19 C 3.239309 4.187099 5.268213 6.385476 6.671101 20 H 4.036278 4.752824 5.701262 6.721029 6.997220 21 H 3.930195 5.004004 6.182777 7.306182 7.507488 22 H 2.971142 4.115330 5.043101 6.291531 6.794863 23 C 3.050729 3.358536 4.516078 5.211687 4.998137 24 C 4.447193 4.391536 5.424777 5.784423 5.228178 25 C 4.699573 4.143126 4.985500 4.996620 4.153866 26 C 4.349256 3.632483 4.559529 4.539996 3.586968 27 H 5.230381 4.607591 5.569501 5.505488 4.456868 28 O 4.745087 3.608284 4.130927 3.698297 2.482185 29 O 5.576455 4.838286 5.413875 5.163878 4.216790 30 H 5.034394 5.109095 6.259717 6.648960 6.018522 31 H 5.110987 5.076500 5.964021 6.279448 5.774911 32 H 2.663220 2.796788 3.741458 4.448177 4.414104 33 H 3.429981 4.110107 5.260842 6.101425 6.019999 34 O 3.844400 4.312466 5.694852 6.407322 6.025458 35 H 4.007575 4.767139 6.151726 7.002072 6.755782 36 O 5.730911 4.230692 3.735737 2.467376 1.362339 37 C 6.594651 5.100152 4.254908 2.853951 2.380813 38 H 6.653380 5.175839 4.199728 2.845368 2.719075 39 H 6.544120 5.124591 4.159207 2.841019 2.703379 40 H 7.582900 6.080526 5.317047 3.920786 3.257759 41 H 4.735159 3.408774 2.144844 1.084470 2.156860 42 H 2.849971 2.161275 1.087495 2.148938 3.425719 43 H 1.100152 2.153098 2.960813 4.218814 4.800676 44 H 1.096208 2.169168 2.881499 4.243489 4.967544 6 7 8 9 10 6 C 0.000000 7 C 1.384451 0.000000 8 C 2.349453 1.517696 0.000000 9 C 3.595496 2.461314 1.535225 0.000000 10 C 4.129084 2.757466 2.461601 1.563085 0.000000 11 H 5.167959 3.805921 3.408342 2.153522 1.106473 12 N 4.434039 3.167620 2.808541 2.523984 1.476746 13 C 4.422664 3.419300 2.592317 2.763622 2.517052 14 C 3.217160 2.549256 1.561256 2.529824 2.966495 15 H 2.924748 2.571321 2.168840 3.404880 3.640889 16 H 3.845030 3.412486 2.180281 3.054493 3.794336 17 H 4.952044 4.080669 3.471761 3.832678 3.407522 18 H 5.224255 4.225782 3.114138 2.946807 2.925267 19 C 5.829924 4.548740 4.240934 3.720203 2.437916 20 H 6.228333 5.062473 4.807806 4.562377 3.375468 21 H 6.547457 5.248057 4.677193 3.909594 2.837326 22 H 6.110917 4.792174 4.760226 4.126194 2.624083 23 C 3.935909 3.037841 2.545589 1.541101 2.599117 24 C 4.103010 3.663627 2.957510 2.523892 3.942489 25 C 3.042795 3.096315 2.597706 3.000739 4.399725 26 C 2.240848 2.309655 1.554482 2.660828 3.916865 27 H 3.139382 3.265869 2.224344 3.238556 4.559476 28 O 1.376549 2.292999 2.386474 3.759405 4.697858 29 O 3.401678 3.839441 3.654020 4.166534 5.488782 30 H 4.775003 4.289614 3.233176 2.710475 4.208156 31 H 4.812162 4.485381 3.986323 3.491749 4.782476 32 H 3.594158 2.760999 2.854616 2.189951 2.816548 33 H 5.004396 4.016726 3.489158 2.168719 2.874918 34 O 4.707961 3.714882 2.401997 1.437262 2.467402 35 H 5.493785 4.399824 3.241476 1.960540 2.597584 36 O 2.362612 3.639736 4.694724 5.934150 6.379515 37 C 3.654486 4.800756 6.002579 7.160458 7.454303 38 H 4.042545 5.042435 6.320442 7.488103 7.580263 39 H 4.000528 5.012684 6.296043 7.279881 7.542887 40 H 4.372910 5.632949 6.698841 7.929580 8.349898 41 H 3.374073 3.817655 5.315276 6.117497 5.935189 42 H 3.857144 3.364442 4.756439 5.006611 4.319234 43 H 4.302732 3.121302 3.676104 2.954450 2.191973 44 H 4.552239 3.308588 3.925884 3.512831 2.161342 11 12 13 14 15 11 H 0.000000 12 N 2.129741 0.000000 13 C 3.187402 1.459928 0.000000 14 C 3.880013 2.481494 1.538847 0.000000 15 H 4.651087 2.989474 2.178693 1.094128 0.000000 16 H 4.573330 3.360353 2.148121 1.095317 1.762880 17 H 4.055169 2.065404 1.097436 2.163557 2.337611 18 H 3.287739 2.136261 1.101603 2.173858 3.022152 19 C 2.486957 1.450116 2.422572 3.787019 4.240161 20 H 3.567314 2.092252 2.638196 4.046973 4.292935 21 H 2.523866 2.147535 2.784015 4.223688 4.865444 22 H 2.505060 2.099176 3.369028 4.572120 4.956073 23 C 2.847888 3.899758 4.303322 3.905972 4.679067 24 C 4.265610 5.039351 5.065373 4.306713 5.055955 25 C 5.036954 5.244468 5.075271 3.929716 4.415134 26 C 4.767041 4.352883 3.922899 2.568085 2.933290 27 H 5.343675 4.802881 4.058086 2.674637 3.089686 28 O 5.685172 4.966355 4.587869 3.129971 2.963222 29 O 6.138850 6.347568 6.192600 4.949725 5.272007 30 H 4.422755 5.150631 4.959626 4.290157 5.166937 31 H 4.985729 5.995163 6.125584 5.385161 6.095897 32 H 3.177712 4.164386 4.778431 4.324337 4.902256 33 H 2.682918 4.255072 4.793297 4.683424 5.542109 34 O 2.641309 3.005143 2.771593 2.781340 3.855381 35 H 2.345807 3.275497 3.311506 3.634946 4.699883 36 O 7.410311 6.610250 6.595444 5.359044 4.769578 37 C 8.460040 7.688227 7.801267 6.658652 6.007417 38 H 8.601402 7.654602 7.813024 6.798410 6.037168 39 H 8.475899 7.953918 8.228790 7.148098 6.611578 40 H 9.368653 8.559450 8.543188 7.302641 6.626758 41 H 6.840830 6.229626 6.775791 6.043708 5.518549 42 H 5.016057 4.739129 5.727327 5.504096 5.278935 43 H 2.415980 3.380144 4.572050 4.686219 5.095015 44 H 2.564337 2.542297 3.917250 4.382847 4.591497 16 17 18 19 20 16 H 0.000000 17 H 2.670271 0.000000 18 H 2.306283 1.767390 0.000000 19 C 4.541638 2.601242 2.732890 0.000000 20 H 4.761620 2.336842 3.029559 1.095945 0.000000 21 H 4.779596 3.072640 2.637297 1.109280 1.781776 22 H 5.427194 3.575425 3.757345 1.095899 1.769117 23 C 4.327271 5.364737 4.431996 4.975311 5.913552 24 C 4.403526 6.115741 5.085428 6.224813 7.084683 25 C 3.995585 5.999835 5.304782 6.605067 7.311611 26 C 2.638547 4.718187 4.287626 5.779362 6.312736 27 H 2.284131 4.784128 4.232586 6.174947 6.629121 28 O 3.357863 5.160436 5.194629 6.412556 6.803989 29 O 4.989395 7.064140 6.475711 7.728135 8.414365 30 H 4.153625 6.012929 4.755372 6.260812 7.094273 31 H 5.484732 7.182682 6.133488 7.124789 8.033903 32 H 4.916594 5.764141 5.114095 5.246396 6.164313 33 H 5.069419 5.866931 4.752801 5.073461 6.100881 34 O 2.848757 3.842410 2.395929 3.942543 4.732147 35 H 3.753036 4.347917 2.803319 3.912754 4.806890 36 O 5.870896 6.924442 7.462857 7.929792 8.194065 37 C 7.231365 8.061699 8.724536 8.925081 9.149885 38 H 7.450692 7.942051 8.806122 8.792804 8.909992 39 H 7.777291 8.581878 9.135088 9.162561 9.483744 40 H 7.754395 8.784744 9.429329 9.835107 10.034861 41 H 6.915631 7.053838 7.769389 7.255643 7.537262 42 H 6.542028 6.087828 6.660327 5.481941 5.904914 43 H 5.591813 5.339931 5.108217 4.046776 4.942228 44 H 5.418008 4.382001 4.637510 2.910994 3.584390 21 22 23 24 25 21 H 0.000000 22 H 1.781259 0.000000 23 C 5.110090 5.150917 0.000000 24 C 6.303621 6.545910 1.542173 0.000000 25 C 6.875101 6.991915 2.515494 1.520054 0.000000 26 C 6.150717 6.310320 3.012225 2.598311 1.548291 27 H 6.432973 6.848246 3.731904 3.089186 2.160491 28 O 6.978673 6.871444 4.089460 3.781976 2.447810 29 O 8.049664 8.063173 3.503720 2.405584 1.211762 30 H 6.178353 6.717090 2.158270 1.097805 2.145665 31 H 7.179019 7.347036 2.199727 1.093376 2.130561 32 H 5.559266 5.243027 1.093809 2.167597 2.746468 33 H 5.023819 5.157310 1.098855 2.177429 3.467844 34 O 3.766890 4.577032 2.406686 2.898962 3.581544 35 H 3.528048 4.441762 2.602352 3.283279 4.257646 36 O 8.753924 8.110607 6.049931 6.003143 4.719084 37 C 9.817924 8.989053 7.191391 7.216715 5.987965 38 H 9.754991 8.818770 7.679679 7.874262 6.704036 39 H 10.041816 9.118484 7.107675 7.176083 6.065716 40 H 10.703358 9.962681 7.939727 7.789237 6.457622 41 H 8.217169 7.073767 6.197321 6.755030 5.944932 42 H 6.419253 5.046065 5.154173 6.207767 5.924306 43 H 4.573956 3.634381 2.858588 4.307580 4.767525 44 H 3.736411 2.354598 4.099502 5.526123 5.771282 26 27 28 29 30 26 C 0.000000 27 H 1.094863 0.000000 28 O 1.451728 2.058327 0.000000 29 O 2.410748 2.910436 2.737486 0.000000 30 H 2.889606 3.006752 4.256626 3.067806 0.000000 31 H 3.511234 4.001558 4.525318 2.521490 1.779981 32 H 3.302143 4.224995 4.040099 3.493619 3.062546 33 H 4.049569 4.660726 5.182495 4.394591 2.517337 34 O 3.222909 3.342314 4.540662 4.786958 2.498291 35 H 4.110646 4.274276 5.428510 5.435596 2.855868 36 O 4.217731 4.911005 2.859946 4.480330 6.762080 37 C 5.607131 6.324675 4.273606 5.634780 8.047394 38 H 6.148061 6.862536 4.821599 6.495732 8.682698 39 H 5.931993 6.756061 4.732857 5.638296 8.100275 40 H 6.103381 6.696130 4.712399 5.961860 8.574081 41 H 5.560639 6.510325 4.614362 5.977501 7.659958 42 H 5.588459 6.605540 5.215983 6.345305 7.061196 43 H 4.771948 5.709677 5.234770 5.550791 5.000908 44 H 5.306988 6.144366 5.598833 6.641046 6.063830 31 32 33 34 35 31 H 0.000000 32 H 2.539280 0.000000 33 H 2.517628 1.761404 0.000000 34 O 3.869703 3.368273 2.636622 0.000000 35 H 4.091347 3.576957 2.411814 0.971456 0.000000 36 O 6.463369 5.506637 7.104871 7.045337 7.836649 37 C 7.573297 6.515272 8.201137 8.348628 9.097572 38 H 8.314199 6.996573 8.670486 8.695291 9.432963 39 H 7.399503 6.312901 8.052574 8.546308 9.220993 40 H 8.108430 7.322891 8.974597 9.037710 9.829905 41 H 7.165023 5.360530 7.049021 7.481467 8.054010 42 H 6.670979 4.311647 5.742922 6.399887 6.736232 43 H 4.760508 2.262568 3.028329 4.203554 4.211505 44 H 6.187818 3.725853 4.355708 4.621624 4.701256 36 37 38 39 40 36 O 0.000000 37 C 1.417392 0.000000 38 H 2.089201 1.098601 0.000000 39 H 2.088071 1.098374 1.789816 0.000000 40 H 2.011250 1.091463 1.785939 1.786332 0.000000 41 H 2.744561 2.553904 2.338105 2.362802 3.638008 42 H 4.609988 4.886832 4.703902 4.651429 5.976075 43 H 6.120645 6.906558 7.060687 6.687578 7.897976 44 H 6.326332 7.065069 6.962954 7.027131 8.095028 41 42 43 44 41 H 0.000000 42 H 2.444603 0.000000 43 H 4.999123 3.038020 0.000000 44 H 4.974658 2.805455 1.755351 0.000000 Stoichiometry C18H21NO4 Framework group C1[X(C18H21NO4)] 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 -1.192025 -1.520138 -1.579285 2 6 0 0.180163 -1.415043 -0.942114 3 6 0 1.314412 -2.143847 -1.317597 4 6 0 2.573281 -1.859684 -0.767135 5 6 0 2.768124 -0.801950 0.139267 6 6 0 1.629340 -0.070282 0.492990 7 6 0 0.380444 -0.426313 0.013194 8 6 0 -0.644993 0.500401 0.640157 9 6 0 -1.771318 0.700864 -0.383622 10 6 0 -2.249129 -0.740274 -0.755175 11 1 0 -3.159478 -0.616079 -1.371715 12 7 0 -2.548385 -1.555023 0.439568 13 6 0 -2.532853 -0.893868 1.741114 14 6 0 -1.235272 -0.095306 1.957057 15 1 0 -0.470031 -0.724518 2.421400 16 1 0 -1.450791 0.721782 2.653936 17 1 0 -2.600450 -1.683428 2.500319 18 1 0 -3.403469 -0.234360 1.884661 19 6 0 -3.704760 -2.411505 0.260483 20 1 0 -3.761281 -3.133863 1.082736 21 1 0 -4.664444 -1.855967 0.230676 22 1 0 -3.617369 -2.977924 -0.673609 23 6 0 -1.299162 1.528670 -1.594736 24 6 0 -0.726517 2.878339 -1.116440 25 6 0 0.500296 2.656744 -0.246734 26 6 0 0.313060 1.686030 0.944846 27 1 0 0.009506 2.268107 1.821069 28 8 0 1.586966 1.068167 1.265664 29 8 0 1.565168 3.195346 -0.457259 30 1 0 -1.495458 3.393498 -0.526086 31 1 0 -0.438673 3.521211 -1.952700 32 1 0 -0.538102 0.993164 -2.169574 33 1 0 -2.148065 1.700466 -2.271001 34 8 0 -2.826558 1.431983 0.262640 35 1 0 -3.582017 1.451730 -0.347785 36 8 0 3.958923 -0.417723 0.678095 37 6 0 5.125149 -1.111619 0.268919 38 1 0 5.080389 -2.175069 0.540940 39 1 0 5.288194 -1.023941 -0.813742 40 1 0 5.954339 -0.639004 0.798416 41 1 0 3.424610 -2.450609 -1.086700 42 1 0 1.234663 -2.935618 -2.058801 43 1 0 -1.152421 -1.139272 -2.610647 44 1 0 -1.516392 -2.564658 -1.653015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4272596 0.2483087 0.1970743 Standard basis: 6-31G(d) (6D, 7F) There are 387 symmetry adapted cartesian basis functions of A symmetry. There are 387 symmetry adapted basis functions of A symmetry. 387 basis functions, 728 primitive gaussians, 387 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2150.7422811352 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 387 RedAO= T EigKep= 2.96D-04 NBF= 387 NBsUse= 387 1.00D-06 EigRej= -1.00D+00 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-13362/385255/Gau-25185.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) = -1054.15219783 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 387 NBasis= 387 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 387 NOA= 84 NOB= 84 NVA= 303 NVB= 303 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 45 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 2.16D+02 7.01D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 4.61D+01 9.62D-01. 132 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 3.92D-01 7.24D-02. 132 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 1.12D-03 2.43D-03. 132 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.48D-06 8.29D-05. 96 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.38D-09 2.34D-06. 12 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 1.42D-12 1.07D-07. 2 vectors produced by pass 7 Test12= 2.55D-14 1.00D-09 XBig12= 1.97D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 770 with 135 vectors. Isotropic polarizability for W= 0.000000 195.05 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17120 -19.16874 -19.15930 -19.13710 -14.32252 Alpha occ. eigenvalues -- -10.27087 -10.25688 -10.24753 -10.24227 -10.23528 Alpha occ. eigenvalues -- -10.23077 -10.22602 -10.21002 -10.20582 -10.20219 Alpha occ. eigenvalues -- -10.20013 -10.19329 -10.19125 -10.18859 -10.18549 Alpha occ. eigenvalues -- -10.18277 -10.18161 -10.18028 -1.06845 -1.05425 Alpha occ. eigenvalues -- -1.03602 -1.03203 -0.92410 -0.85891 -0.83055 Alpha occ. eigenvalues -- -0.79083 -0.78309 -0.75239 -0.73401 -0.72576 Alpha occ. eigenvalues -- -0.71121 -0.68353 -0.66447 -0.64346 -0.62090 Alpha occ. eigenvalues -- -0.60895 -0.59254 -0.58755 -0.54818 -0.53729 Alpha occ. eigenvalues -- -0.51568 -0.49869 -0.49355 -0.48932 -0.48281 Alpha occ. eigenvalues -- -0.47614 -0.46446 -0.45803 -0.45164 -0.44751 Alpha occ. eigenvalues -- -0.44462 -0.43959 -0.43102 -0.42147 -0.41733 Alpha occ. eigenvalues -- -0.41025 -0.40625 -0.40338 -0.38992 -0.38634 Alpha occ. eigenvalues -- -0.37436 -0.37265 -0.36870 -0.35959 -0.35873 Alpha occ. eigenvalues -- -0.35526 -0.34564 -0.34314 -0.33190 -0.32773 Alpha occ. eigenvalues -- -0.32028 -0.31725 -0.30336 -0.29904 -0.28000 Alpha occ. eigenvalues -- -0.24067 -0.22336 -0.20334 -0.19668 Alpha virt. eigenvalues -- -0.02019 0.00901 0.01866 0.05423 0.09064 Alpha virt. eigenvalues -- 0.09523 0.10019 0.10788 0.11385 0.12157 Alpha virt. eigenvalues -- 0.12624 0.12749 0.13273 0.13866 0.14467 Alpha virt. eigenvalues -- 0.15143 0.15556 0.15920 0.16065 0.16442 Alpha virt. eigenvalues -- 0.16810 0.17281 0.17994 0.18127 0.18821 Alpha virt. eigenvalues -- 0.19518 0.19894 0.20361 0.21570 0.21793 Alpha virt. eigenvalues -- 0.22169 0.23142 0.23633 0.24139 0.25096 Alpha virt. eigenvalues -- 0.26003 0.27023 0.28108 0.28396 0.28856 Alpha virt. eigenvalues -- 0.29207 0.31228 0.33055 0.34181 0.35234 Alpha virt. eigenvalues -- 0.35974 0.36411 0.38680 0.39327 0.41261 Alpha virt. eigenvalues -- 0.49168 0.49786 0.50725 0.51238 0.52379 Alpha virt. eigenvalues -- 0.52614 0.53597 0.54116 0.54254 0.55239 Alpha virt. eigenvalues -- 0.56110 0.57015 0.57378 0.57972 0.58765 Alpha virt. eigenvalues -- 0.59113 0.59579 0.59740 0.60141 0.61558 Alpha virt. eigenvalues -- 0.61692 0.62947 0.63015 0.63804 0.64334 Alpha virt. eigenvalues -- 0.65994 0.66558 0.67224 0.68041 0.68607 Alpha virt. eigenvalues -- 0.70230 0.70751 0.71606 0.72019 0.74222 Alpha virt. eigenvalues -- 0.74510 0.75106 0.76365 0.77588 0.78906 Alpha virt. eigenvalues -- 0.79572 0.80405 0.81829 0.82091 0.82212 Alpha virt. eigenvalues -- 0.83529 0.83821 0.84409 0.85527 0.85758 Alpha virt. eigenvalues -- 0.86066 0.86560 0.87519 0.87766 0.88151 Alpha virt. eigenvalues -- 0.88387 0.89329 0.89586 0.90120 0.91318 Alpha virt. eigenvalues -- 0.92017 0.92503 0.92816 0.94068 0.94737 Alpha virt. eigenvalues -- 0.95293 0.96165 0.97339 0.98131 0.98464 Alpha virt. eigenvalues -- 0.99091 1.00731 1.01477 1.02839 1.03939 Alpha virt. eigenvalues -- 1.04418 1.05950 1.06283 1.06903 1.08579 Alpha virt. eigenvalues -- 1.09674 1.10397 1.12170 1.13592 1.14701 Alpha virt. eigenvalues -- 1.17346 1.17648 1.18312 1.20006 1.21048 Alpha virt. eigenvalues -- 1.22613 1.23714 1.26128 1.27391 1.27937 Alpha virt. eigenvalues -- 1.29307 1.30171 1.34005 1.34689 1.35964 Alpha virt. eigenvalues -- 1.36153 1.38999 1.39175 1.43314 1.44956 Alpha virt. eigenvalues -- 1.45565 1.46718 1.48111 1.49230 1.50286 Alpha virt. eigenvalues -- 1.52069 1.52255 1.53005 1.56129 1.58717 Alpha virt. eigenvalues -- 1.60675 1.64734 1.67350 1.67497 1.68518 Alpha virt. eigenvalues -- 1.69499 1.72223 1.73325 1.73799 1.74905 Alpha virt. eigenvalues -- 1.75524 1.76091 1.77250 1.79492 1.79828 Alpha virt. eigenvalues -- 1.81439 1.82783 1.83300 1.84057 1.84606 Alpha virt. eigenvalues -- 1.85871 1.87363 1.87676 1.88731 1.89090 Alpha virt. eigenvalues -- 1.89863 1.91091 1.91800 1.92672 1.93971 Alpha virt. eigenvalues -- 1.95530 1.95771 1.96514 1.97053 1.98517 Alpha virt. eigenvalues -- 2.00178 2.01304 2.01721 2.03389 2.03805 Alpha virt. eigenvalues -- 2.04395 2.05834 2.06581 2.07144 2.07461 Alpha virt. eigenvalues -- 2.08317 2.10109 2.10971 2.12888 2.13160 Alpha virt. eigenvalues -- 2.14069 2.15778 2.17255 2.18669 2.19456 Alpha virt. eigenvalues -- 2.20976 2.22254 2.23325 2.24596 2.25096 Alpha virt. eigenvalues -- 2.27260 2.27347 2.28528 2.29293 2.31484 Alpha virt. eigenvalues -- 2.32652 2.34642 2.36122 2.36555 2.37657 Alpha virt. eigenvalues -- 2.40056 2.40675 2.42368 2.43692 2.43911 Alpha virt. eigenvalues -- 2.46701 2.48262 2.49312 2.50387 2.51294 Alpha virt. eigenvalues -- 2.53303 2.55251 2.56414 2.57351 2.58857 Alpha virt. eigenvalues -- 2.60775 2.62495 2.63451 2.64215 2.65579 Alpha virt. eigenvalues -- 2.68145 2.68294 2.68936 2.71304 2.72614 Alpha virt. eigenvalues -- 2.74411 2.76763 2.78431 2.81476 2.83744 Alpha virt. eigenvalues -- 2.84459 2.86853 2.90725 2.93363 2.94228 Alpha virt. eigenvalues -- 2.96759 2.99166 2.99933 3.01799 3.04585 Alpha virt. eigenvalues -- 3.09462 3.09724 3.18809 3.30863 3.47567 Alpha virt. eigenvalues -- 3.96137 4.00546 4.05710 4.07827 4.11941 Alpha virt. eigenvalues -- 4.16082 4.21454 4.25673 4.27318 4.30527 Alpha virt. eigenvalues -- 4.31933 4.37059 4.41778 4.43979 4.46933 Alpha virt. eigenvalues -- 4.49208 4.56141 4.59854 4.69704 4.71986 Alpha virt. eigenvalues -- 4.76835 4.93025 5.05795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316973 0.325823 -0.074231 0.006808 -0.000172 0.010653 2 C 0.325823 4.752190 0.490748 -0.015162 -0.042205 -0.024500 3 C -0.074231 0.490748 5.052831 0.472596 0.000887 -0.057112 4 C 0.006808 -0.015162 0.472596 5.122260 0.459394 -0.048376 5 C -0.000172 -0.042205 0.000887 0.459394 4.721723 0.441882 6 C 0.010653 -0.024500 -0.057112 -0.048376 0.441882 4.861953 7 C -0.046579 0.528909 -0.003332 -0.046731 -0.046182 0.438050 8 C -0.035275 -0.058508 0.010249 -0.000130 0.009979 -0.065944 9 C -0.028196 -0.012543 0.000331 0.000014 -0.000371 0.005336 10 C 0.312655 -0.024300 0.002936 -0.000161 0.000001 -0.000327 11 H -0.054485 0.003882 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0.001711 0.000002 40 H 0.387420 -0.032295 -0.030963 0.534051 -0.000075 0.000000 41 H 0.006439 0.001190 0.001711 -0.000075 0.590825 -0.005374 42 H -0.000010 0.000006 0.000002 0.000000 -0.005374 0.610845 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000925 44 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.002736 43 44 1 C 0.331088 0.348437 2 C -0.029489 -0.024916 3 C -0.002942 -0.001373 4 C -0.000005 -0.000011 5 C 0.000049 0.000014 6 C -0.000193 -0.000216 7 C -0.003034 0.000726 8 C 0.001506 0.000164 9 C -0.006253 0.004146 10 C -0.028067 -0.023163 11 H 0.002907 -0.001763 12 N 0.005831 -0.003698 13 C -0.000230 0.000160 14 C -0.000031 0.000005 15 H 0.000005 -0.000004 16 H 0.000002 -0.000001 17 H 0.000000 -0.000022 18 H 0.000021 0.000006 19 C -0.000105 0.000897 20 H 0.000000 -0.000285 21 H 0.000077 0.000111 22 H -0.000504 0.004182 23 C 0.002746 -0.000003 24 C 0.000099 -0.000002 25 C -0.000008 0.000000 26 C 0.000024 0.000010 27 H 0.000000 0.000000 28 O 0.000001 0.000000 29 O 0.000000 0.000000 30 H -0.000001 0.000000 31 H 0.000000 0.000000 32 H 0.000400 0.000220 33 H 0.000352 -0.000023 34 O -0.000044 -0.000043 35 H 0.000024 -0.000007 36 O 0.000000 0.000000 37 C 0.000000 0.000000 38 H 0.000000 0.000000 39 H 0.000000 0.000000 40 H 0.000000 0.000000 41 H 0.000000 -0.000001 42 H 0.000925 0.002736 43 H 0.618531 -0.036665 44 H -0.036665 0.577919 Mulliken charges: 1 1 C -0.341397 2 C 0.158537 3 C -0.214855 4 C -0.204229 5 C 0.328148 6 C 0.317120 7 C -0.000074 8 C -0.014075 9 C 0.266798 10 C 0.011036 11 H 0.095578 12 N -0.394016 13 C -0.100859 14 C -0.277121 15 H 0.158601 16 H 0.143429 17 H 0.132570 18 H 0.127760 19 C -0.296037 20 H 0.151982 21 H 0.114921 22 H 0.147165 23 C -0.307251 24 C -0.349820 25 C 0.448044 26 C 0.008381 27 H 0.168865 28 O -0.523535 29 O -0.426675 30 H 0.172568 31 H 0.165214 32 H 0.167187 33 H 0.130575 34 O -0.653811 35 H 0.389686 36 O -0.502324 37 C -0.213478 38 H 0.148417 39 H 0.151237 40 H 0.171938 41 H 0.130315 42 H 0.118035 43 H 0.142981 44 H 0.152466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045950 2 C 0.158537 3 C -0.096819 4 C -0.073914 5 C 0.328148 6 C 0.317120 7 C -0.000074 8 C -0.014075 9 C 0.266798 10 C 0.106614 12 N -0.394016 13 C 0.159471 14 C 0.024909 19 C 0.118032 23 C -0.009490 24 C -0.012038 25 C 0.448044 26 C 0.177246 28 O -0.523535 29 O -0.426675 34 O -0.264125 36 O -0.502324 37 C 0.258114 APT charges: 1 1 C 0.126819 2 C 0.005097 3 C -0.041651 4 C -0.109554 5 C 0.570979 6 C 0.307331 7 C -0.051654 8 C 0.044620 9 C 0.425956 10 C 0.311027 11 H -0.116297 12 N -0.643103 13 C 0.351222 14 C 0.064720 15 H -0.021917 16 H -0.043916 17 H -0.065865 18 H -0.087718 19 C 0.414785 20 H -0.035792 21 H -0.118294 22 H -0.021314 23 C 0.065661 24 C -0.067707 25 C 0.664545 26 C 0.336526 27 H -0.014485 28 O -0.706238 29 O -0.605955 30 H 0.031096 31 H -0.019560 32 H -0.007279 33 H -0.055973 34 O -0.589219 35 H 0.222153 36 O -0.916734 37 C 0.599971 38 H -0.056310 39 H -0.052567 40 H -0.015713 41 H 0.029904 42 H 0.007159 43 H -0.076633 44 H -0.038121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012064 2 C 0.005097 3 C -0.034492 4 C -0.079650 5 C 0.570979 6 C 0.307331 7 C -0.051654 8 C 0.044620 9 C 0.425956 10 C 0.194730 12 N -0.643103 13 C 0.197639 14 C -0.001113 19 C 0.239385 23 C 0.002409 24 C -0.056171 25 C 0.664545 26 C 0.322040 28 O -0.706238 29 O -0.605955 34 O -0.367066 36 O -0.916734 37 C 0.475382 Electronic spatial extent (au): = 6083.8033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2775 Y= -2.3328 Z= -1.9684 Tot= 4.4787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.6548 YY= -136.9709 ZZ= -130.9923 XY= -13.5351 XZ= 1.6195 YZ= 0.9468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5512 YY= -7.7649 ZZ= -1.7863 XY= -13.5351 XZ= 1.6195 YZ= 0.9468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.2011 YYY= -4.2919 ZZZ= 8.7511 XYY= -21.6359 XXY= -40.2287 XXZ= -17.5668 XZZ= -8.4936 YZZ= 5.1173 YYZ= 0.4773 XYZ= 10.2609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3918.6068 YYYY= -2394.7533 ZZZZ= -1044.4030 XXXY= -182.3302 XXXZ= 54.5205 YYYX= -77.5655 YYYZ= 34.0060 ZZZX= 2.7089 ZZZY= -6.2044 XXYY= -1129.7033 XXZZ= -941.1409 YYZZ= -534.7572 XXYZ= -22.6307 YYXZ= 15.8124 ZZXY= -1.8363 N-N= 2.150742281135D+03 E-N=-6.756059807472D+03 KE= 1.044542166263D+03 Exact polarizability: 240.844 -2.812 184.472 2.963 13.966 159.821 Approx polarizability: 341.333 0.137 279.318 13.827 44.799 263.162 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.0301 -0.0002 0.0009 0.0010 10.1616 11.1924 Low frequencies --- 49.3270 57.5969 81.7478 Diagonal vibrational polarizability: 27.3024718 69.8201532 41.7443015 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 -- 49.2937 57.5882 81.7441 Red. masses -- 3.5513 8.3628 3.4336 Frc consts -- 0.0051 0.0163 0.0135 IR Inten -- 2.5889 2.9444 0.9622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.04 0.00 -0.08 0.04 -0.03 0.04 -0.03 2 6 0.00 0.05 -0.05 0.01 -0.07 0.02 -0.04 0.00 0.01 3 6 -0.01 0.03 -0.04 -0.01 -0.10 0.05 -0.06 -0.02 0.02 4 6 -0.01 0.00 -0.01 0.00 -0.08 0.01 -0.06 -0.05 0.03 5 6 0.00 0.00 -0.01 0.03 -0.03 -0.05 -0.05 -0.06 0.03 6 6 0.01 0.04 -0.05 0.04 0.01 -0.08 -0.03 -0.03 0.02 7 6 0.01 0.05 -0.06 0.03 -0.02 -0.03 -0.04 -0.01 0.02 8 6 0.01 0.03 -0.02 0.03 -0.02 -0.03 -0.02 0.03 0.00 9 6 -0.02 0.02 0.02 0.03 -0.04 -0.03 0.00 0.03 -0.02 10 6 0.00 0.01 0.01 0.01 -0.04 0.00 -0.01 0.02 0.00 11 1 -0.02 0.00 0.04 0.02 -0.03 -0.02 -0.05 0.01 0.05 12 7 0.07 -0.02 0.00 -0.04 0.00 0.02 0.09 0.01 0.02 13 6 0.08 -0.04 0.01 0.01 0.03 0.01 -0.02 0.04 -0.01 14 6 0.06 0.01 -0.01 0.05 -0.03 -0.02 -0.06 0.10 0.01 15 1 0.09 0.03 -0.03 0.03 -0.07 -0.06 -0.06 0.16 0.10 16 1 0.04 0.00 -0.01 0.10 -0.04 0.01 -0.12 0.15 -0.06 17 1 0.13 -0.06 0.00 -0.02 0.05 0.02 -0.02 0.06 0.01 18 1 0.06 -0.08 0.05 0.04 0.07 0.00 -0.06 0.00 -0.06 19 6 0.11 -0.08 0.02 -0.10 0.08 0.04 0.25 -0.21 0.02 20 1 0.18 -0.09 0.01 -0.14 0.10 0.05 0.38 -0.20 0.03 21 1 0.08 -0.13 0.07 -0.06 0.14 0.03 0.15 -0.39 -0.02 22 1 0.11 -0.05 0.01 -0.14 0.05 0.05 0.37 -0.21 0.03 23 6 -0.08 0.05 0.02 0.06 -0.07 -0.04 0.03 0.01 -0.02 24 6 -0.08 0.05 0.03 -0.01 -0.04 -0.08 0.05 0.00 -0.03 25 6 -0.04 0.04 -0.04 -0.08 0.14 0.07 0.02 0.03 0.01 26 6 0.00 0.03 -0.03 0.01 0.00 -0.02 0.00 0.01 0.00 27 1 0.01 0.03 -0.03 0.03 -0.08 0.03 0.02 0.01 0.00 28 8 0.01 0.04 -0.05 0.06 0.03 -0.12 -0.01 -0.02 0.00 29 8 -0.04 0.02 -0.10 -0.20 0.45 0.32 0.01 0.08 0.08 30 1 -0.06 0.02 0.08 -0.08 -0.02 -0.17 0.04 0.03 -0.06 31 1 -0.13 0.08 0.03 0.03 -0.07 -0.09 0.08 -0.02 -0.04 32 1 -0.09 0.08 -0.02 0.10 -0.08 0.01 0.04 -0.01 0.00 33 1 -0.11 0.06 0.05 0.09 -0.13 -0.09 0.05 0.01 -0.04 34 8 -0.02 -0.02 0.06 0.04 -0.01 -0.06 0.00 0.05 -0.05 35 1 -0.04 -0.03 0.09 0.04 -0.02 -0.06 0.01 0.05 -0.06 36 8 -0.01 -0.05 0.04 0.04 -0.01 -0.09 -0.04 -0.07 0.02 37 6 -0.05 -0.23 0.23 0.01 -0.15 0.05 -0.03 0.01 -0.11 38 1 -0.23 -0.21 0.29 -0.10 -0.12 0.16 0.06 0.00 -0.16 39 1 0.11 -0.32 0.25 0.07 -0.29 0.04 -0.13 0.08 -0.12 40 1 -0.06 -0.30 0.31 0.02 -0.16 0.04 -0.01 0.03 -0.16 41 1 -0.02 -0.02 0.01 -0.01 -0.11 0.04 -0.07 -0.07 0.04 42 1 -0.01 0.03 -0.04 -0.02 -0.14 0.09 -0.07 -0.02 0.01 43 1 -0.03 0.09 -0.03 0.01 -0.12 0.02 -0.01 0.08 -0.01 44 1 0.01 0.05 -0.07 -0.01 -0.08 0.08 -0.03 0.04 -0.08 4 5 6 A A A Frequencies -- 97.6991 125.6026 165.6195 Red. masses -- 4.0057 4.3163 3.4660 Frc consts -- 0.0225 0.0401 0.0560 IR Inten -- 0.6771 1.8517 0.1779 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 0.02 0.01 0.01 0.05 -0.04 0.05 2 6 0.01 -0.03 0.02 -0.01 -0.05 0.09 0.04 0.01 0.05 3 6 -0.01 -0.13 0.14 -0.03 -0.11 0.15 0.05 0.07 -0.04 4 6 -0.03 -0.16 0.18 -0.02 -0.06 0.08 0.05 0.07 -0.05 5 6 0.00 -0.08 0.09 0.02 0.05 -0.06 0.05 0.00 0.02 6 6 0.02 0.00 -0.01 0.01 0.01 0.00 0.04 0.00 0.05 7 6 0.02 0.02 -0.03 0.00 -0.02 0.05 0.03 -0.02 0.09 8 6 0.02 0.02 -0.03 -0.01 0.00 0.03 0.00 0.00 0.03 9 6 0.00 0.02 0.00 0.01 0.02 0.00 0.03 -0.03 -0.02 10 6 0.03 0.02 -0.04 0.01 0.02 -0.03 0.04 -0.03 0.00 11 1 0.03 0.03 -0.05 0.03 0.04 -0.05 0.06 -0.03 -0.03 12 7 0.01 0.00 -0.06 -0.01 0.01 -0.04 -0.01 0.02 0.01 13 6 0.07 -0.06 -0.03 -0.06 0.00 -0.04 -0.10 0.08 -0.01 14 6 0.05 -0.02 -0.04 -0.08 0.02 0.01 -0.11 0.10 0.03 15 1 0.08 0.00 -0.05 -0.09 0.03 0.06 -0.15 0.14 0.15 16 1 0.03 -0.04 -0.02 -0.12 0.03 -0.02 -0.17 0.16 -0.06 17 1 0.13 -0.10 -0.07 -0.07 -0.01 -0.05 -0.13 0.11 0.02 18 1 0.06 -0.09 0.04 -0.08 -0.01 -0.06 -0.11 0.07 -0.09 19 6 -0.03 0.06 -0.07 0.05 -0.05 -0.11 -0.01 0.02 -0.03 20 1 -0.04 0.02 -0.10 0.05 -0.06 -0.11 -0.11 0.10 0.03 21 1 0.00 0.10 -0.01 0.02 -0.11 -0.16 0.00 0.03 -0.19 22 1 -0.08 0.10 -0.10 0.14 -0.05 -0.10 0.09 -0.07 0.03 23 6 -0.06 0.09 0.03 0.02 0.05 0.03 0.04 -0.01 0.01 24 6 -0.10 0.09 0.08 -0.02 0.05 0.09 -0.12 0.03 0.11 25 6 -0.04 0.06 -0.01 0.00 0.00 0.04 -0.06 0.03 0.02 26 6 0.02 0.02 -0.03 0.00 0.00 0.04 0.01 0.01 0.02 27 1 0.03 0.00 -0.01 0.01 -0.01 0.05 0.02 0.00 0.03 28 8 0.03 0.04 -0.06 0.01 0.01 0.00 0.03 0.04 0.00 29 8 -0.05 0.04 -0.09 0.03 -0.07 -0.02 -0.07 0.01 -0.09 30 1 -0.09 0.01 0.16 -0.03 -0.01 0.13 -0.17 -0.13 0.18 31 1 -0.18 0.16 0.11 -0.05 0.10 0.12 -0.22 0.14 0.16 32 1 -0.05 0.14 -0.01 0.05 0.08 0.04 0.13 0.06 0.06 33 1 -0.08 0.09 0.05 0.04 0.05 0.01 0.07 -0.07 -0.05 34 8 -0.01 -0.04 0.06 -0.01 0.00 0.00 -0.03 -0.05 -0.08 35 1 -0.03 -0.05 0.08 0.01 0.01 -0.02 -0.01 -0.12 -0.11 36 8 0.00 -0.10 0.09 0.06 0.20 -0.27 0.08 -0.12 0.03 37 6 0.03 0.08 -0.12 -0.01 -0.09 0.01 0.02 -0.14 -0.11 38 1 0.23 0.06 -0.16 -0.17 0.01 0.38 -0.05 -0.18 -0.28 39 1 -0.16 0.15 -0.15 0.05 -0.49 -0.01 0.00 0.02 -0.10 40 1 0.05 0.17 -0.24 0.03 -0.01 -0.13 0.07 -0.29 -0.06 41 1 -0.04 -0.24 0.27 -0.02 -0.08 0.09 0.05 0.11 -0.11 42 1 -0.03 -0.18 0.20 -0.06 -0.18 0.22 0.05 0.13 -0.10 43 1 0.09 0.09 -0.02 0.11 0.04 0.03 0.06 -0.08 0.03 44 1 0.01 0.05 -0.10 -0.01 0.02 -0.05 0.08 -0.05 0.08 7 8 9 A A A Frequencies -- 184.0770 190.6313 204.7126 Red. masses -- 3.6836 2.1949 3.3573 Frc consts -- 0.0735 0.0470 0.0829 IR Inten -- 2.0781 0.4706 0.6958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.02 -0.01 0.03 0.00 -0.03 -0.01 2 6 -0.02 -0.09 -0.03 0.00 -0.01 0.00 0.01 0.04 -0.04 3 6 0.00 -0.06 -0.06 0.00 -0.02 0.00 0.00 -0.01 0.02 4 6 0.02 -0.05 -0.08 0.01 -0.01 -0.01 -0.02 0.00 0.04 5 6 -0.01 -0.07 -0.06 0.02 -0.01 -0.01 -0.02 0.03 0.00 6 6 -0.02 -0.10 -0.06 0.02 0.01 -0.04 -0.01 0.05 -0.03 7 6 -0.03 -0.09 -0.01 0.02 0.01 -0.03 0.01 0.08 -0.09 8 6 0.01 -0.02 -0.03 0.02 -0.03 0.01 -0.01 0.02 -0.03 9 6 0.02 0.00 -0.03 0.01 0.01 0.02 -0.02 -0.01 -0.06 10 6 0.01 -0.01 -0.02 -0.03 0.02 0.02 0.01 -0.03 -0.02 11 1 0.00 -0.01 0.00 -0.01 0.04 0.00 -0.01 -0.07 0.00 12 7 0.02 0.04 0.03 -0.07 0.05 0.02 0.03 0.01 0.04 13 6 -0.01 0.07 0.01 -0.11 0.11 -0.02 0.04 0.08 0.00 14 6 -0.04 0.11 0.00 0.04 -0.13 -0.01 0.12 -0.10 -0.03 15 1 -0.04 0.19 0.12 -0.04 -0.36 -0.20 0.12 -0.27 -0.26 16 1 -0.10 0.20 -0.11 0.26 -0.21 0.16 0.32 -0.20 0.15 17 1 0.01 0.08 0.02 -0.28 0.17 0.02 -0.08 0.13 0.04 18 1 -0.03 0.04 -0.01 0.00 0.27 -0.11 0.12 0.19 -0.07 19 6 0.01 0.03 0.08 0.04 -0.08 -0.05 0.02 0.00 0.15 20 1 0.04 0.06 0.10 -0.05 0.07 0.07 0.09 0.03 0.18 21 1 0.01 0.03 0.10 -0.01 -0.18 -0.35 0.01 0.00 0.20 22 1 -0.02 0.00 0.09 0.28 -0.25 0.07 -0.05 -0.03 0.16 23 6 0.03 0.07 0.02 0.00 -0.01 0.01 0.07 0.03 -0.01 24 6 -0.05 0.07 0.16 -0.04 0.01 0.01 -0.01 0.04 0.10 25 6 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 0.02 0.07 26 6 0.07 -0.05 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.04 27 1 0.10 -0.09 0.01 0.02 -0.03 0.02 -0.07 -0.02 0.05 28 8 0.05 -0.09 -0.08 0.03 0.01 -0.04 -0.05 -0.01 0.06 29 8 0.01 0.02 0.00 -0.04 -0.02 -0.04 0.04 -0.07 0.04 30 1 -0.06 -0.08 0.28 -0.05 -0.02 0.02 -0.05 -0.07 0.14 31 1 -0.16 0.20 0.22 -0.05 0.01 0.02 -0.05 0.13 0.15 32 1 0.08 0.13 0.03 0.01 0.01 0.02 0.14 0.07 0.03 33 1 0.06 0.08 -0.01 -0.01 -0.04 0.01 0.13 0.04 -0.08 34 8 -0.02 -0.04 -0.05 0.07 0.07 0.05 -0.11 -0.04 -0.19 35 1 0.00 -0.06 -0.07 0.07 0.17 0.04 -0.07 -0.16 -0.25 36 8 -0.08 0.04 0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 37 6 0.04 0.17 0.16 0.03 0.04 0.04 -0.04 -0.04 -0.05 38 1 0.11 0.16 0.15 0.07 0.03 -0.01 -0.04 -0.03 0.01 39 1 0.18 0.19 0.18 0.06 0.10 0.05 -0.12 -0.10 -0.07 40 1 -0.08 0.26 0.28 0.00 0.05 0.08 0.00 -0.03 -0.14 41 1 0.04 -0.02 -0.11 0.01 -0.03 0.01 -0.03 -0.04 0.10 42 1 0.00 -0.04 -0.08 0.00 -0.03 0.01 -0.01 -0.06 0.08 43 1 -0.02 -0.06 -0.02 -0.04 -0.04 0.02 -0.04 -0.05 -0.02 44 1 -0.06 -0.05 -0.01 -0.03 -0.01 0.06 0.04 -0.04 0.02 10 11 12 A A A Frequencies -- 233.0289 246.5783 250.0884 Red. masses -- 1.3027 2.2415 1.4975 Frc consts -- 0.0417 0.0803 0.0552 IR Inten -- 0.2292 0.9597 0.8572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.07 -0.05 -0.01 -0.01 0.02 2 6 -0.01 -0.01 0.02 -0.02 0.03 -0.02 -0.03 -0.02 0.05 3 6 0.00 0.00 0.00 -0.04 0.03 -0.04 -0.05 -0.04 0.05 4 6 0.00 0.01 0.00 -0.04 -0.02 0.00 -0.03 0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 -0.03 0.01 -0.02 0.02 -0.04 6 6 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.01 0.03 -0.03 7 6 0.00 -0.01 0.02 -0.02 -0.01 0.03 -0.01 0.02 0.01 8 6 0.00 -0.01 0.01 0.00 0.00 0.05 0.00 0.02 0.02 9 6 0.02 0.00 0.00 0.04 -0.01 0.02 0.01 0.00 0.01 10 6 -0.01 0.02 -0.01 0.02 0.01 0.03 0.01 0.01 0.01 11 1 0.00 0.04 -0.02 -0.02 0.02 0.09 0.00 0.02 0.02 12 7 -0.02 0.00 -0.02 0.08 -0.05 0.01 0.01 -0.02 0.00 13 6 -0.02 -0.01 -0.02 0.06 -0.05 0.02 0.04 -0.06 0.02 14 6 -0.01 -0.03 0.00 0.03 -0.02 0.05 0.02 -0.02 0.02 15 1 -0.02 -0.06 -0.01 0.05 0.00 0.04 0.05 -0.01 0.00 16 1 0.01 -0.05 0.03 0.00 -0.03 0.06 0.00 -0.04 0.04 17 1 -0.05 -0.01 -0.02 0.04 -0.04 0.02 0.08 -0.08 -0.01 18 1 -0.01 0.00 -0.03 0.04 -0.05 -0.01 0.03 -0.08 0.06 19 6 -0.01 -0.02 0.03 0.00 0.06 -0.04 0.01 0.01 -0.05 20 1 0.32 -0.36 -0.24 -0.22 0.20 0.07 -0.08 0.04 -0.03 21 1 -0.06 -0.09 0.57 0.09 0.19 -0.28 0.02 0.03 -0.16 22 1 -0.26 0.35 -0.22 0.08 -0.10 0.06 0.07 -0.03 -0.03 23 6 0.06 -0.03 0.00 0.13 -0.10 0.01 0.06 -0.02 0.01 24 6 -0.04 0.00 0.01 -0.05 -0.03 0.01 0.02 0.01 0.00 25 6 -0.03 0.01 0.01 -0.04 0.01 0.01 0.01 0.02 0.01 26 6 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.02 0.01 27 1 0.00 -0.01 0.02 0.02 0.00 0.03 0.03 0.02 0.03 28 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.03 29 8 -0.03 -0.01 -0.03 -0.05 0.00 -0.06 0.02 -0.01 -0.01 30 1 -0.07 -0.05 0.01 -0.12 -0.12 0.00 -0.01 -0.01 -0.01 31 1 -0.05 0.03 0.03 -0.08 0.00 0.03 0.01 0.00 0.00 32 1 0.13 -0.01 0.07 0.26 -0.08 0.17 0.11 -0.02 0.07 33 1 0.10 -0.09 -0.07 0.21 -0.23 -0.13 0.10 -0.05 -0.04 34 8 0.05 0.06 -0.01 0.05 0.05 -0.05 -0.02 0.00 -0.03 35 1 0.08 0.16 -0.05 0.10 0.14 -0.11 -0.01 -0.06 -0.04 36 8 0.00 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.01 0.00 37 6 0.01 0.00 0.01 -0.04 0.02 0.02 -0.03 0.02 0.00 38 1 -0.01 -0.01 -0.04 0.08 0.08 0.28 -0.24 -0.09 -0.46 39 1 0.04 0.05 0.01 -0.18 -0.23 -0.02 0.24 0.45 0.08 40 1 0.00 -0.03 0.05 -0.02 0.23 -0.20 -0.10 -0.33 0.41 41 1 0.00 0.01 -0.02 -0.05 -0.03 0.01 -0.03 0.03 -0.05 42 1 0.00 0.01 -0.01 -0.04 0.06 -0.07 -0.07 -0.06 0.07 43 1 0.02 0.03 0.00 -0.02 0.17 -0.01 0.02 0.00 0.02 44 1 -0.02 0.02 -0.02 -0.01 0.08 -0.14 -0.03 0.00 0.01 13 14 15 A A A Frequencies -- 273.1152 291.7258 296.8543 Red. masses -- 2.2957 2.2210 3.4432 Frc consts -- 0.1009 0.1114 0.1788 IR Inten -- 12.7456 16.9526 9.7883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 -0.02 -0.12 0.06 -0.02 -0.10 0.06 2 6 -0.02 0.03 0.03 0.00 -0.03 0.01 -0.02 -0.07 0.05 3 6 -0.04 0.04 -0.02 0.01 0.00 0.00 0.01 0.01 -0.02 4 6 -0.02 0.00 -0.04 0.01 0.04 -0.02 0.00 0.06 -0.04 5 6 0.00 -0.01 -0.03 -0.01 0.05 -0.02 -0.05 0.00 0.05 6 6 0.02 0.04 -0.05 0.00 0.07 -0.07 -0.05 -0.08 0.11 7 6 0.00 0.04 0.01 0.00 0.03 -0.04 -0.02 -0.07 0.04 8 6 0.00 0.03 0.06 0.00 0.00 -0.03 0.02 -0.01 -0.04 9 6 -0.01 0.00 0.04 0.02 0.00 -0.03 0.04 0.00 -0.03 10 6 -0.01 0.01 0.03 -0.02 -0.03 -0.01 0.00 0.04 -0.03 11 1 0.01 0.05 0.00 0.00 -0.03 -0.03 0.04 0.06 -0.08 12 7 -0.07 0.02 0.00 -0.05 -0.02 -0.01 -0.07 0.13 -0.02 13 6 -0.03 -0.03 0.03 0.03 -0.09 0.01 0.08 -0.01 0.04 14 6 -0.01 -0.03 0.04 -0.03 0.03 -0.04 0.11 -0.04 -0.01 15 1 -0.02 -0.05 0.01 0.02 0.15 0.06 0.14 -0.08 -0.12 16 1 -0.01 -0.06 0.07 -0.13 0.07 -0.12 0.18 -0.08 0.06 17 1 0.00 -0.07 0.00 0.17 -0.13 -0.02 0.17 -0.11 -0.05 18 1 -0.03 -0.04 0.09 -0.01 -0.17 0.13 0.10 -0.02 0.24 19 6 -0.01 -0.04 -0.09 -0.03 -0.06 0.01 0.05 0.00 -0.07 20 1 0.07 -0.18 -0.20 -0.05 0.02 0.08 0.12 -0.04 -0.10 21 1 -0.06 -0.12 0.02 -0.04 -0.08 -0.08 -0.03 -0.15 -0.09 22 1 0.02 0.12 -0.18 0.02 -0.15 0.08 0.15 0.03 -0.08 23 6 0.04 -0.03 0.03 0.05 0.04 0.00 0.04 0.03 -0.02 24 6 0.05 -0.02 -0.01 0.01 0.07 0.04 -0.01 0.03 0.02 25 6 0.05 0.02 0.00 0.00 0.04 0.04 0.04 0.04 -0.06 26 6 0.05 0.04 0.02 -0.03 0.02 0.00 0.01 0.00 -0.06 27 1 0.12 0.04 0.04 -0.05 -0.02 0.02 -0.05 0.05 -0.11 28 8 0.09 0.05 -0.08 -0.01 0.05 -0.05 -0.07 -0.07 0.11 29 8 0.05 0.01 -0.01 0.05 -0.05 0.04 0.00 0.12 -0.09 30 1 0.05 0.00 -0.03 -0.01 0.03 0.04 -0.02 -0.07 0.10 31 1 0.05 -0.05 -0.03 0.00 0.08 0.05 -0.11 0.11 0.05 32 1 0.04 -0.06 0.07 0.09 0.05 0.03 0.07 0.04 -0.01 33 1 0.05 -0.02 0.02 0.09 0.03 -0.05 0.05 0.01 -0.03 34 8 -0.10 -0.06 -0.05 0.07 0.02 0.03 0.06 -0.01 0.02 35 1 -0.22 -0.54 0.08 0.23 0.54 -0.15 -0.11 -0.36 0.22 36 8 -0.02 -0.05 0.04 -0.03 -0.03 0.06 -0.05 0.05 0.00 37 6 0.02 0.02 0.03 -0.05 -0.02 -0.02 -0.10 -0.02 -0.03 38 1 0.21 0.08 0.29 0.04 0.01 0.12 -0.14 0.00 0.04 39 1 -0.14 -0.21 -0.01 -0.21 -0.15 -0.05 -0.17 -0.09 -0.04 40 1 0.03 0.27 -0.20 0.01 0.09 -0.21 -0.05 -0.02 -0.11 41 1 -0.04 -0.03 -0.02 0.01 0.03 0.02 0.03 0.16 -0.13 42 1 -0.07 0.04 -0.02 0.02 -0.03 0.03 0.04 0.05 -0.06 43 1 -0.04 -0.08 0.04 -0.04 -0.27 0.00 0.00 -0.25 0.01 44 1 -0.01 -0.03 0.12 -0.01 -0.13 0.22 -0.06 -0.10 0.21 16 17 18 A A A Frequencies -- 306.6040 315.0565 326.8060 Red. masses -- 1.8906 3.7233 2.7616 Frc consts -- 0.1047 0.2177 0.1738 IR Inten -- 50.4772 1.7291 18.3220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 -0.08 0.03 0.03 0.00 -0.05 2 6 0.00 0.01 -0.03 0.02 -0.06 0.01 0.02 0.01 -0.02 3 6 0.00 -0.01 0.00 0.03 -0.04 -0.01 0.02 0.01 -0.01 4 6 0.00 -0.01 0.02 0.02 0.01 -0.03 0.00 0.01 0.04 5 6 0.02 0.01 -0.01 -0.04 0.02 -0.04 -0.05 0.02 0.02 6 6 0.02 0.02 -0.03 -0.03 0.03 -0.06 -0.02 0.02 -0.01 7 6 0.02 0.01 -0.03 -0.01 -0.03 -0.02 -0.01 0.00 0.00 8 6 0.00 -0.02 -0.03 0.00 -0.02 0.01 0.02 -0.01 0.00 9 6 0.02 0.01 -0.03 0.04 0.00 0.00 0.04 -0.04 0.01 10 6 -0.02 0.03 0.00 0.10 0.02 0.01 0.02 -0.07 -0.01 11 1 -0.01 0.03 -0.03 0.07 0.00 0.05 0.01 -0.06 0.00 12 7 -0.05 0.05 -0.01 0.16 0.06 0.04 0.03 -0.11 -0.01 13 6 0.03 -0.03 0.03 0.01 0.11 0.03 -0.08 0.04 -0.08 14 6 -0.01 0.04 -0.02 0.02 0.03 0.05 -0.06 -0.01 -0.03 15 1 0.01 0.14 0.06 0.00 -0.01 0.03 -0.11 -0.07 -0.01 16 1 -0.08 0.10 -0.11 0.09 0.05 0.04 -0.05 -0.02 -0.02 17 1 0.14 -0.09 -0.02 -0.11 0.13 0.04 -0.21 0.14 0.01 18 1 0.00 -0.10 0.16 0.02 0.15 -0.10 -0.07 0.10 -0.26 19 6 -0.01 -0.02 0.04 0.13 0.15 -0.12 -0.06 -0.04 0.08 20 1 0.01 0.07 0.11 0.08 -0.06 -0.30 -0.06 0.01 0.12 21 1 -0.04 -0.07 -0.04 0.17 0.23 0.02 -0.01 0.04 0.13 22 1 0.04 -0.11 0.10 0.08 0.40 -0.26 -0.16 -0.09 0.10 23 6 0.04 -0.02 -0.05 -0.05 0.01 -0.01 0.05 -0.01 0.03 24 6 -0.04 0.00 0.00 -0.03 0.01 -0.05 0.03 0.01 0.04 25 6 -0.07 -0.02 0.04 -0.10 -0.04 0.04 0.06 0.04 -0.01 26 6 -0.05 -0.02 0.02 -0.07 -0.03 0.02 0.03 0.02 -0.02 27 1 -0.07 -0.06 0.04 -0.06 -0.07 0.04 0.03 0.02 -0.02 28 8 -0.02 0.01 0.00 -0.02 0.03 -0.07 0.03 0.04 -0.05 29 8 -0.04 -0.09 0.05 -0.05 -0.13 0.10 0.06 0.04 -0.02 30 1 -0.10 -0.05 -0.04 -0.04 0.10 -0.15 0.03 -0.04 0.08 31 1 0.00 0.02 0.03 0.09 -0.06 -0.06 -0.04 0.03 0.03 32 1 0.09 0.00 0.00 -0.09 0.01 -0.07 0.07 0.01 0.03 33 1 0.06 -0.05 -0.08 -0.11 0.00 0.06 0.06 0.00 0.03 34 8 0.08 0.09 -0.01 0.03 -0.03 0.04 0.10 -0.03 0.09 35 1 -0.27 -0.68 0.40 -0.03 -0.15 0.11 -0.16 -0.49 0.39 36 8 0.03 -0.01 0.00 -0.07 0.00 0.04 -0.08 0.06 0.03 37 6 0.05 0.00 0.01 -0.11 -0.01 -0.02 -0.16 -0.01 -0.04 38 1 0.06 0.00 -0.01 -0.09 0.00 0.03 -0.25 -0.02 -0.08 39 1 0.07 0.02 0.01 -0.21 -0.07 -0.04 -0.21 0.01 -0.04 40 1 0.03 0.00 0.03 -0.06 0.01 -0.13 -0.08 -0.11 -0.07 41 1 0.00 -0.04 0.05 0.03 0.02 0.00 0.00 0.00 0.06 42 1 0.01 -0.03 0.03 0.03 -0.05 -0.01 0.04 0.02 -0.01 43 1 -0.03 0.05 -0.01 0.02 -0.19 0.00 0.03 0.08 -0.02 44 1 -0.02 0.03 -0.03 -0.02 -0.07 0.15 0.06 0.00 -0.13 19 20 21 A A A Frequencies -- 345.9956 353.3321 374.6587 Red. masses -- 3.5593 4.2138 4.4977 Frc consts -- 0.2510 0.3099 0.3720 IR Inten -- 6.7506 6.5558 6.0292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.07 -0.01 0.02 -0.06 0.00 -0.03 0.05 2 6 0.00 0.08 -0.08 0.03 0.11 -0.15 0.08 0.07 -0.13 3 6 -0.04 -0.02 0.02 0.02 0.03 -0.04 0.12 0.09 -0.10 4 6 -0.04 -0.03 0.01 -0.02 -0.08 0.11 0.05 -0.10 0.15 5 6 0.00 0.02 -0.06 -0.01 0.00 0.02 0.00 -0.08 0.14 6 6 0.02 0.05 -0.06 0.01 0.04 -0.05 -0.01 -0.08 0.03 7 6 0.02 0.12 -0.12 0.02 0.06 -0.09 0.00 -0.03 -0.01 8 6 0.02 0.05 -0.03 0.03 -0.01 0.00 -0.01 -0.01 0.01 9 6 0.01 0.00 0.00 0.03 -0.06 0.02 -0.03 0.04 0.01 10 6 0.01 -0.04 0.07 -0.01 0.03 -0.03 0.00 0.00 0.07 11 1 -0.03 -0.05 0.12 0.03 0.11 -0.08 0.00 -0.04 0.05 12 7 0.08 -0.11 0.05 -0.12 0.18 -0.01 -0.04 -0.02 0.06 13 6 -0.03 0.01 -0.01 -0.01 0.08 0.04 0.00 -0.07 0.08 14 6 -0.04 0.06 -0.04 0.00 0.09 0.02 0.00 -0.02 0.03 15 1 -0.04 0.11 0.03 -0.01 0.14 0.11 0.03 0.02 0.03 16 1 -0.09 0.09 -0.10 -0.02 0.16 -0.09 -0.01 -0.01 0.01 17 1 -0.06 0.10 0.07 0.09 -0.02 -0.04 0.06 -0.09 0.07 18 1 -0.04 0.01 -0.15 -0.01 0.03 0.22 -0.01 -0.08 0.15 19 6 0.00 0.01 -0.11 0.03 0.01 -0.02 -0.02 -0.03 -0.05 20 1 -0.09 -0.14 -0.25 0.15 -0.02 -0.04 -0.05 -0.11 -0.12 21 1 0.06 0.12 -0.04 -0.08 -0.16 -0.01 -0.04 -0.05 -0.07 22 1 -0.03 0.19 -0.22 0.13 0.05 -0.03 0.04 0.06 -0.10 23 6 -0.03 -0.04 -0.02 0.09 -0.13 0.03 -0.07 0.03 -0.01 24 6 -0.02 -0.08 0.08 0.00 -0.10 0.01 -0.01 -0.01 0.03 25 6 0.05 -0.02 0.01 0.00 -0.03 0.02 0.00 -0.04 0.00 26 6 0.04 0.02 0.05 0.01 0.00 0.02 0.05 -0.04 -0.01 27 1 0.02 0.04 0.02 0.00 -0.01 0.02 0.12 -0.05 0.02 28 8 -0.03 -0.09 0.17 0.00 -0.01 0.02 0.10 0.00 -0.12 29 8 -0.01 0.08 -0.06 -0.01 -0.01 0.00 -0.01 -0.02 0.03 30 1 -0.01 -0.20 0.19 -0.04 -0.15 0.01 0.02 -0.02 0.08 31 1 -0.12 0.03 0.13 -0.04 -0.09 0.01 -0.02 0.03 0.06 32 1 -0.07 -0.04 -0.08 0.17 -0.16 0.18 -0.15 0.04 -0.13 33 1 -0.06 0.03 0.03 0.17 -0.21 -0.10 -0.14 0.11 0.09 34 8 0.06 0.08 0.00 -0.01 -0.22 0.11 -0.04 0.17 -0.12 35 1 -0.04 -0.09 0.12 0.18 0.30 -0.11 -0.03 0.04 -0.14 36 8 0.00 -0.03 -0.02 -0.02 0.06 -0.02 0.00 0.14 -0.02 37 6 0.03 0.02 0.02 -0.05 0.01 -0.02 -0.11 -0.01 -0.05 38 1 0.06 0.01 -0.01 -0.15 -0.02 -0.13 -0.33 -0.03 -0.17 39 1 0.08 0.05 0.02 0.00 0.10 0.00 -0.07 0.08 -0.03 40 1 -0.01 0.04 0.06 -0.04 -0.12 0.08 -0.03 -0.24 0.03 41 1 -0.06 -0.12 0.10 -0.05 -0.17 0.23 0.05 -0.12 0.19 42 1 -0.08 -0.12 0.13 0.03 -0.01 0.00 0.18 0.16 -0.18 43 1 -0.19 -0.31 -0.02 -0.12 -0.03 -0.08 -0.17 -0.18 -0.02 44 1 0.01 -0.14 0.33 0.05 0.00 0.02 0.04 -0.06 0.25 22 23 24 A A A Frequencies -- 389.4205 402.0822 421.6906 Red. masses -- 3.6986 3.8072 3.2889 Frc consts -- 0.3305 0.3626 0.3446 IR Inten -- 1.5229 0.8583 3.3605 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 -0.02 0.02 -0.06 0.03 0.09 -0.04 0.02 2 6 0.04 -0.07 0.07 -0.03 0.10 0.07 0.10 0.00 -0.05 3 6 0.04 -0.09 0.09 -0.11 0.08 -0.01 0.07 -0.06 -0.03 4 6 0.08 0.07 -0.09 -0.09 -0.03 -0.02 0.06 -0.08 -0.03 5 6 0.02 0.08 -0.09 -0.05 -0.07 0.02 -0.02 -0.03 -0.07 6 6 0.03 0.03 -0.08 0.02 -0.01 0.08 0.00 -0.01 -0.04 7 6 0.03 0.02 -0.03 0.01 0.06 0.09 0.01 0.02 -0.04 8 6 0.02 0.01 0.01 0.05 0.05 0.04 -0.01 0.01 0.06 9 6 -0.02 0.01 0.01 0.07 -0.01 -0.05 0.00 0.07 0.05 10 6 0.00 0.03 0.00 0.03 0.01 -0.10 0.07 0.02 -0.01 11 1 0.04 0.03 -0.06 0.05 0.06 -0.12 0.11 0.01 -0.07 12 7 -0.07 0.06 -0.03 0.01 0.03 -0.11 -0.02 0.01 -0.03 13 6 0.03 0.00 0.00 0.05 0.00 -0.11 -0.03 -0.04 -0.01 14 6 0.01 0.03 -0.01 0.02 -0.01 -0.03 -0.06 -0.02 0.04 15 1 0.02 0.09 0.05 0.02 -0.02 -0.05 -0.06 -0.01 0.07 16 1 -0.03 0.06 -0.06 -0.02 -0.06 0.02 -0.10 -0.03 0.03 17 1 0.09 -0.04 -0.03 0.06 -0.03 -0.14 -0.02 -0.08 -0.04 18 1 0.02 -0.02 0.10 0.05 -0.02 -0.08 -0.06 -0.08 0.02 19 6 -0.01 -0.01 0.01 0.01 0.00 0.07 -0.01 -0.01 0.06 20 1 0.04 0.02 0.05 0.09 0.14 0.20 0.05 0.07 0.14 21 1 -0.06 -0.09 0.00 0.00 -0.02 0.08 -0.02 -0.03 0.07 22 1 0.02 -0.06 0.04 -0.07 -0.16 0.16 -0.05 -0.10 0.12 23 6 -0.09 -0.06 -0.02 -0.09 0.01 -0.09 0.04 0.06 0.06 24 6 -0.01 -0.15 0.05 -0.01 -0.07 -0.01 0.04 0.10 -0.10 25 6 0.02 -0.11 0.01 -0.05 -0.05 0.07 -0.07 0.08 0.06 26 6 0.08 -0.04 0.05 0.07 0.02 0.12 0.01 0.01 0.11 27 1 0.12 -0.02 0.05 0.12 -0.01 0.16 0.04 -0.05 0.16 28 8 0.08 -0.06 0.03 0.14 0.05 0.02 -0.01 -0.08 0.09 29 8 -0.05 0.03 -0.01 -0.07 -0.05 0.00 -0.07 0.02 -0.13 30 1 0.02 -0.20 0.14 -0.03 -0.04 -0.05 0.00 0.40 -0.42 31 1 -0.06 -0.06 0.11 0.09 -0.06 0.04 0.36 -0.18 -0.21 32 1 -0.18 -0.07 -0.12 -0.23 0.03 -0.30 0.09 0.02 0.16 33 1 -0.16 0.02 0.09 -0.24 0.10 0.12 0.08 -0.03 -0.02 34 8 -0.03 0.08 -0.06 0.08 -0.05 -0.03 -0.06 0.04 0.01 35 1 0.02 0.11 -0.12 0.09 0.02 -0.03 -0.05 -0.06 0.00 36 8 -0.06 0.02 0.11 -0.06 0.00 -0.06 -0.06 -0.02 -0.02 37 6 -0.15 -0.01 -0.02 -0.03 0.04 0.03 -0.05 0.01 0.00 38 1 -0.16 0.00 0.02 -0.01 0.04 0.02 -0.03 0.00 -0.01 39 1 -0.33 -0.06 -0.06 0.05 0.04 0.04 -0.03 0.02 0.00 40 1 -0.04 -0.03 -0.19 -0.08 0.06 0.08 -0.06 0.01 0.01 41 1 0.08 0.07 -0.08 -0.11 -0.02 -0.08 0.08 -0.10 0.05 42 1 0.02 -0.16 0.17 -0.19 0.14 -0.06 0.03 -0.09 0.00 43 1 0.18 0.32 0.06 0.05 -0.30 -0.05 0.05 -0.13 -0.02 44 1 0.01 0.13 -0.30 0.08 -0.10 0.27 0.07 -0.04 0.13 25 26 27 A A A Frequencies -- 441.4575 470.8915 479.8125 Red. masses -- 3.4410 4.6052 3.4070 Frc consts -- 0.3951 0.6016 0.4621 IR Inten -- 4.6400 0.5564 3.9635 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.01 0.19 0.03 0.09 0.08 -0.03 -0.01 2 6 0.05 0.04 0.01 0.14 0.01 0.07 0.05 0.03 -0.02 3 6 -0.02 -0.03 -0.03 0.05 -0.04 -0.07 0.02 0.00 -0.04 4 6 -0.03 -0.05 -0.03 0.03 -0.09 -0.08 -0.01 -0.07 0.04 5 6 -0.04 -0.02 -0.05 -0.09 -0.12 -0.01 -0.03 0.04 -0.09 6 6 0.02 0.03 0.02 -0.01 0.00 0.09 -0.01 0.09 -0.07 7 6 0.05 0.02 0.02 0.04 0.05 0.02 -0.02 -0.02 0.05 8 6 0.03 -0.02 -0.01 -0.01 0.07 -0.07 -0.05 -0.06 0.10 9 6 0.11 -0.05 -0.07 -0.11 0.02 0.03 0.02 -0.01 0.03 10 6 0.05 -0.07 0.09 0.04 -0.04 0.02 0.06 0.04 -0.07 11 1 0.07 -0.07 0.07 0.11 -0.15 -0.11 0.09 0.03 -0.11 12 7 -0.08 -0.01 0.13 -0.05 -0.02 -0.01 0.02 0.09 -0.06 13 6 -0.06 -0.02 0.15 0.06 0.06 -0.05 -0.04 -0.07 0.01 14 6 -0.02 -0.01 0.03 0.08 0.07 -0.10 -0.07 -0.08 0.15 15 1 -0.01 -0.02 0.01 0.10 0.09 -0.12 -0.09 -0.11 0.13 16 1 0.05 0.01 0.02 0.07 0.06 -0.09 -0.08 -0.10 0.18 17 1 0.01 -0.02 0.16 0.07 0.13 0.02 -0.05 -0.19 -0.12 18 1 -0.05 -0.02 0.20 0.10 0.11 -0.05 -0.08 -0.13 0.07 19 6 -0.05 -0.05 -0.04 -0.04 -0.05 -0.03 0.06 0.06 0.07 20 1 -0.09 -0.17 -0.15 -0.02 -0.09 -0.07 0.12 0.17 0.16 21 1 -0.08 -0.10 -0.06 -0.07 -0.09 -0.03 0.05 0.05 0.09 22 1 0.07 0.09 -0.11 -0.01 0.00 -0.06 -0.01 -0.05 0.13 23 6 -0.03 0.09 -0.09 0.00 -0.09 0.04 -0.02 -0.01 0.03 24 6 0.00 0.08 -0.03 -0.06 -0.05 0.03 0.00 -0.04 0.04 25 6 -0.01 0.03 -0.01 0.00 0.01 -0.02 0.07 -0.06 -0.13 26 6 -0.03 0.02 0.00 -0.04 0.07 -0.05 -0.06 0.00 -0.07 27 1 -0.07 0.02 -0.02 -0.10 0.08 -0.08 -0.07 0.14 -0.17 28 8 -0.02 0.03 0.06 -0.03 0.09 0.02 -0.09 0.05 0.01 29 8 0.01 0.00 0.00 0.06 -0.05 0.09 0.05 0.05 0.03 30 1 0.00 0.08 -0.03 -0.07 -0.16 0.11 0.07 -0.22 0.30 31 1 0.02 0.10 -0.01 -0.21 0.01 0.02 -0.28 0.13 0.08 32 1 -0.11 0.20 -0.31 0.11 -0.16 0.25 -0.11 0.00 -0.10 33 1 -0.16 0.15 0.09 0.14 -0.16 -0.15 -0.12 0.02 0.16 34 8 0.13 -0.10 -0.08 -0.08 0.09 0.08 0.03 0.06 -0.04 35 1 0.18 0.02 -0.14 -0.11 0.12 0.11 0.02 -0.02 -0.03 36 8 -0.07 -0.04 -0.04 -0.10 -0.07 -0.12 -0.03 -0.07 -0.04 37 6 -0.03 0.02 0.02 -0.02 0.03 0.02 0.02 0.00 0.01 38 1 0.01 0.02 0.02 0.06 0.03 0.04 0.10 0.00 0.00 39 1 0.02 0.03 0.02 0.11 0.02 0.03 0.08 0.02 0.02 40 1 -0.08 0.07 0.05 -0.14 0.13 0.11 -0.04 0.06 0.06 41 1 -0.02 -0.06 0.01 0.09 0.02 -0.09 -0.01 -0.15 0.20 42 1 -0.09 -0.02 -0.03 -0.06 0.03 -0.14 -0.01 0.00 -0.03 43 1 0.05 0.39 0.12 0.21 0.04 0.10 0.08 -0.16 -0.06 44 1 0.15 0.09 -0.31 0.22 0.02 0.06 0.07 -0.03 0.12 28 29 30 A A A Frequencies -- 526.1636 551.0888 566.6804 Red. masses -- 3.6429 3.9782 4.3955 Frc consts -- 0.5942 0.7118 0.8316 IR Inten -- 4.9849 3.5449 1.0160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.12 -0.03 0.03 0.04 -0.01 0.05 0.13 2 6 -0.03 -0.08 -0.03 -0.01 0.12 -0.04 -0.04 -0.10 0.19 3 6 0.01 0.00 -0.05 -0.06 0.00 0.05 0.01 0.18 -0.16 4 6 -0.03 0.01 0.06 -0.01 -0.02 -0.04 -0.04 -0.15 0.15 5 6 -0.03 0.04 0.00 0.06 0.03 -0.07 0.04 0.06 -0.10 6 6 -0.04 0.05 -0.03 0.06 -0.05 0.02 0.07 0.11 -0.17 7 6 -0.03 -0.07 0.02 0.05 0.00 0.03 0.02 -0.08 0.11 8 6 0.03 -0.01 0.06 0.08 -0.02 0.07 0.01 -0.04 -0.04 9 6 0.03 -0.09 0.07 0.07 -0.01 0.10 -0.03 0.02 -0.04 10 6 -0.01 -0.09 -0.04 0.01 0.03 0.01 -0.04 0.02 0.01 11 1 0.01 0.00 -0.06 0.03 0.13 0.00 -0.04 -0.03 0.00 12 7 -0.07 -0.01 -0.03 -0.03 -0.06 -0.05 0.02 -0.04 -0.01 13 6 0.11 0.09 -0.03 0.06 0.04 -0.09 0.05 0.03 -0.05 14 6 0.13 0.09 0.08 0.08 0.04 0.05 0.04 0.02 -0.08 15 1 0.14 0.19 0.21 0.05 0.13 0.22 0.05 0.04 -0.05 16 1 0.00 0.14 -0.02 -0.08 0.10 -0.06 0.03 0.03 -0.09 17 1 -0.01 0.14 0.00 -0.08 0.11 -0.03 0.02 0.09 0.01 18 1 0.20 0.21 -0.07 0.13 0.14 -0.18 0.08 0.07 -0.10 19 6 -0.06 -0.06 -0.05 -0.07 -0.08 -0.01 -0.01 -0.02 -0.01 20 1 -0.04 -0.11 -0.10 -0.03 -0.05 0.01 -0.03 -0.02 -0.02 21 1 -0.10 -0.12 -0.07 -0.08 -0.09 0.00 0.00 0.01 -0.02 22 1 0.00 0.00 -0.08 -0.08 -0.10 0.00 -0.01 -0.01 -0.02 23 6 -0.07 -0.04 0.16 -0.01 0.02 0.08 0.02 0.04 -0.03 24 6 0.03 -0.03 0.04 -0.13 0.14 -0.09 0.04 0.01 0.01 25 6 0.00 0.08 0.08 -0.04 -0.04 -0.15 0.00 -0.06 0.01 26 6 -0.03 0.06 0.05 0.03 -0.06 -0.14 0.00 -0.06 -0.02 27 1 -0.07 0.00 0.08 0.05 0.09 -0.23 -0.06 -0.06 -0.04 28 8 -0.06 0.04 0.00 0.01 -0.07 0.06 -0.03 -0.06 0.07 29 8 0.02 0.00 -0.05 0.01 -0.05 0.12 -0.05 0.02 -0.02 30 1 0.05 0.17 -0.10 -0.07 0.18 -0.05 0.04 0.06 -0.02 31 1 0.11 -0.23 -0.08 -0.19 0.08 -0.16 0.13 0.01 0.04 32 1 -0.20 0.01 -0.06 0.09 0.09 0.14 0.07 0.03 0.04 33 1 -0.21 0.05 0.36 -0.04 -0.23 0.06 0.09 0.05 -0.12 34 8 0.05 0.07 -0.08 -0.01 -0.01 -0.05 -0.03 -0.02 0.02 35 1 0.05 -0.09 -0.09 0.08 -0.11 -0.17 -0.04 0.01 0.02 36 8 0.01 -0.03 -0.02 0.00 0.04 0.06 0.00 0.02 0.03 37 6 0.04 -0.01 0.00 -0.05 0.01 0.01 -0.03 0.01 0.00 38 1 0.07 -0.01 0.00 -0.10 0.01 -0.01 -0.06 0.00 -0.03 39 1 0.07 0.00 0.01 -0.13 0.01 -0.01 -0.06 0.03 0.00 40 1 0.00 0.02 0.03 0.02 -0.05 -0.05 0.01 -0.05 0.00 41 1 -0.01 0.01 0.11 -0.08 -0.14 -0.01 -0.12 -0.34 0.30 42 1 0.10 0.04 -0.10 -0.15 -0.10 0.17 0.02 0.37 -0.36 43 1 0.02 0.03 -0.08 -0.10 -0.13 -0.02 0.16 0.14 0.17 44 1 -0.02 -0.08 -0.25 0.03 0.00 0.23 -0.09 0.08 -0.02 31 32 33 A A A Frequencies -- 577.6218 597.3948 611.6740 Red. masses -- 4.2925 4.0629 5.2407 Frc consts -- 0.8438 0.8543 1.1553 IR Inten -- 5.9489 8.5316 3.3419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.07 0.09 0.04 0.02 0.01 0.12 -0.02 0.04 2 6 0.01 -0.12 -0.02 0.05 0.14 -0.08 -0.04 0.00 0.12 3 6 0.01 -0.12 -0.11 -0.05 -0.04 0.05 -0.06 0.09 0.07 4 6 -0.04 0.00 -0.02 -0.05 0.04 -0.03 -0.04 0.07 -0.02 5 6 -0.04 -0.06 0.10 0.00 0.09 -0.09 -0.05 -0.17 0.22 6 6 0.06 0.09 0.07 0.02 -0.01 0.13 -0.02 0.04 -0.16 7 6 0.15 -0.02 -0.10 0.04 -0.06 0.08 -0.03 0.18 -0.16 8 6 0.10 -0.10 -0.05 -0.02 -0.13 -0.06 -0.02 0.01 0.02 9 6 0.08 0.00 0.08 -0.07 -0.03 -0.04 0.05 0.01 0.05 10 6 -0.01 0.13 0.09 -0.05 -0.04 -0.04 0.11 -0.03 0.00 11 1 -0.02 0.25 0.12 -0.06 -0.15 -0.05 0.16 -0.02 -0.07 12 7 0.03 0.01 -0.02 0.01 -0.01 0.03 -0.02 0.00 0.00 13 6 -0.04 -0.05 -0.07 0.03 0.03 0.03 0.00 0.01 0.00 14 6 -0.05 -0.04 -0.11 0.04 0.00 -0.02 0.00 0.01 0.03 15 1 -0.11 0.03 0.09 0.04 0.06 0.06 0.01 0.07 0.09 16 1 -0.13 0.07 -0.27 0.04 0.09 -0.12 -0.04 0.06 -0.04 17 1 0.00 -0.04 -0.06 -0.01 0.05 0.05 -0.03 0.01 0.01 18 1 -0.07 -0.08 -0.07 0.06 0.07 0.00 0.02 0.03 0.00 19 6 0.04 0.03 0.03 0.00 0.00 -0.02 -0.02 -0.02 0.00 20 1 0.07 0.10 0.09 -0.04 -0.04 -0.05 0.01 -0.02 0.01 21 1 0.05 0.05 0.05 0.01 0.01 -0.04 -0.04 -0.05 0.01 22 1 -0.03 -0.05 0.07 0.03 0.05 -0.04 -0.01 -0.03 0.01 23 6 -0.01 -0.02 0.11 0.06 0.08 0.08 0.06 0.06 0.12 24 6 0.03 -0.03 0.03 0.16 -0.02 0.10 0.09 0.01 0.05 25 6 0.01 -0.02 -0.01 0.00 -0.15 0.02 -0.01 -0.18 -0.07 26 6 -0.04 -0.01 -0.02 -0.05 -0.12 -0.07 -0.03 -0.09 -0.08 27 1 -0.21 -0.02 -0.07 -0.18 -0.11 -0.13 0.04 0.03 -0.14 28 8 0.00 0.15 0.07 0.03 0.10 -0.04 -0.08 -0.09 -0.08 29 8 -0.01 0.01 -0.02 -0.12 0.04 -0.07 -0.12 0.02 -0.01 30 1 0.07 0.04 0.02 0.23 0.20 0.01 0.19 0.15 0.06 31 1 0.02 -0.10 -0.02 0.39 -0.13 0.10 0.21 -0.06 0.04 32 1 -0.09 -0.01 0.00 0.09 0.06 0.12 0.07 0.09 0.10 33 1 -0.10 0.00 0.23 0.16 0.19 -0.02 0.06 0.04 0.12 34 8 -0.02 -0.03 -0.08 -0.02 0.03 0.01 0.04 0.00 -0.02 35 1 0.11 -0.14 -0.24 -0.07 0.01 0.06 0.05 -0.06 -0.04 36 8 -0.02 0.02 -0.02 -0.03 -0.04 0.01 0.02 0.03 -0.04 37 6 -0.03 0.02 0.01 -0.02 0.01 0.01 0.03 0.00 -0.01 38 1 -0.05 0.02 0.01 0.02 0.00 0.01 0.01 0.00 0.01 39 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.07 -0.02 0.00 40 1 -0.03 0.01 0.01 -0.04 0.04 0.02 0.02 0.01 0.01 41 1 0.04 0.16 -0.09 -0.08 -0.06 0.10 -0.02 0.28 -0.34 42 1 0.11 -0.07 -0.18 -0.13 -0.19 0.22 -0.07 0.25 -0.10 43 1 -0.14 0.04 0.08 -0.07 -0.12 -0.05 0.24 0.11 0.09 44 1 -0.29 0.12 0.13 0.18 -0.04 0.18 0.13 -0.01 -0.11 34 35 36 A A A Frequencies -- 629.2462 639.6358 659.7586 Red. masses -- 4.5570 4.7422 3.8497 Frc consts -- 1.0631 1.1431 0.9873 IR Inten -- 2.1974 5.7204 10.6386 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.11 -0.01 0.08 0.10 -0.05 0.09 0.07 2 6 0.00 0.13 0.05 0.03 0.02 -0.05 0.04 0.06 -0.01 3 6 -0.08 0.07 0.06 0.09 0.03 0.04 0.01 -0.07 0.02 4 6 0.00 -0.05 -0.06 0.06 0.05 0.07 0.12 -0.10 -0.12 5 6 0.07 -0.03 -0.04 -0.04 0.12 -0.09 0.05 -0.14 0.04 6 6 0.02 -0.09 -0.03 -0.15 -0.10 0.03 0.04 0.00 -0.06 7 6 0.00 0.01 0.05 -0.12 -0.06 0.04 0.02 0.00 0.04 8 6 -0.03 -0.04 -0.09 0.00 0.12 0.01 -0.03 -0.01 0.06 9 6 -0.02 -0.11 0.01 0.13 0.08 0.08 -0.02 0.00 -0.03 10 6 0.00 -0.02 0.02 0.13 0.13 0.14 -0.09 0.07 -0.02 11 1 0.02 -0.07 -0.03 0.16 0.28 0.11 -0.10 0.06 -0.01 12 7 0.01 0.06 0.00 -0.02 -0.04 -0.01 0.01 -0.05 -0.04 13 6 -0.02 -0.02 -0.02 0.03 0.00 -0.08 0.06 0.03 -0.04 14 6 -0.05 -0.03 -0.14 0.02 0.04 -0.13 0.06 0.02 0.17 15 1 -0.06 -0.06 -0.17 0.04 -0.01 -0.23 0.10 0.12 0.25 16 1 0.02 -0.02 -0.13 0.02 -0.07 0.00 -0.08 0.04 0.10 17 1 0.12 -0.08 -0.06 0.09 0.09 0.01 -0.18 0.08 -0.01 18 1 -0.09 -0.12 0.09 0.03 0.01 -0.09 0.16 0.17 -0.20 19 6 0.08 0.08 0.02 -0.06 -0.07 0.01 -0.05 -0.05 -0.02 20 1 0.09 0.09 0.03 0.00 -0.03 0.05 -0.05 -0.03 -0.01 21 1 0.08 0.08 0.03 -0.07 -0.09 0.03 -0.04 -0.04 -0.02 22 1 0.07 0.07 0.02 -0.08 -0.11 0.03 -0.07 -0.07 -0.01 23 6 -0.07 -0.11 0.16 0.04 0.01 -0.01 0.05 0.02 -0.13 24 6 -0.03 -0.04 0.04 0.06 -0.07 0.03 0.10 -0.05 0.02 25 6 0.02 0.19 0.09 -0.02 -0.05 0.02 0.00 0.05 0.05 26 6 -0.07 -0.01 -0.03 -0.01 0.03 0.01 -0.13 0.04 0.04 27 1 -0.10 -0.20 0.08 0.05 0.04 0.03 -0.13 -0.02 0.08 28 8 -0.10 -0.09 -0.09 -0.11 -0.05 -0.13 -0.12 0.03 -0.04 29 8 0.10 0.01 -0.04 -0.06 -0.01 -0.01 0.00 0.02 -0.05 30 1 -0.05 0.14 -0.15 0.04 -0.15 0.08 0.01 -0.27 0.10 31 1 -0.03 -0.29 -0.15 0.05 0.03 0.10 0.01 0.15 0.14 32 1 -0.15 -0.06 0.02 -0.09 -0.01 -0.15 -0.10 -0.03 -0.28 33 1 -0.14 -0.03 0.26 -0.09 0.07 0.17 -0.02 0.22 0.02 34 8 0.07 0.01 -0.07 0.02 -0.08 -0.01 0.00 -0.05 0.02 35 1 0.06 -0.04 -0.06 0.13 -0.10 -0.15 -0.02 0.02 0.05 36 8 0.04 0.06 0.06 -0.02 -0.08 -0.04 0.03 0.06 0.04 37 6 -0.01 0.00 0.00 0.05 -0.02 -0.01 -0.03 0.01 0.00 38 1 -0.09 0.00 -0.02 0.14 -0.03 0.00 -0.11 0.01 -0.01 39 1 -0.10 0.00 -0.01 0.12 -0.01 0.00 -0.10 0.00 -0.01 40 1 0.07 -0.08 -0.06 -0.04 0.07 0.05 0.06 -0.07 -0.06 41 1 -0.10 -0.18 -0.10 0.08 -0.01 0.26 0.10 -0.06 -0.25 42 1 -0.24 0.04 0.11 0.13 -0.08 0.16 -0.09 -0.04 -0.01 43 1 0.04 0.04 0.10 -0.13 -0.01 0.06 -0.08 -0.08 0.01 44 1 0.18 0.04 0.13 -0.12 0.11 0.23 -0.06 0.08 0.23 37 38 39 A A A Frequencies -- 695.9906 707.6336 738.1205 Red. masses -- 5.0861 3.7483 5.5932 Frc consts -- 1.4516 1.1059 1.7954 IR Inten -- 6.0531 1.8643 3.7562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 0.05 -0.11 -0.07 -0.11 -0.02 -0.01 0.09 2 6 0.02 0.05 0.05 -0.03 -0.01 0.04 -0.04 -0.11 0.13 3 6 0.18 0.13 0.19 0.06 0.04 0.02 0.03 0.10 -0.12 4 6 0.19 0.06 0.07 0.18 -0.16 -0.07 0.01 -0.07 0.05 5 6 -0.08 -0.04 0.03 0.07 -0.07 -0.08 0.04 0.10 -0.15 6 6 -0.01 0.04 -0.06 0.03 -0.03 0.03 -0.06 -0.21 0.27 7 6 -0.01 0.05 0.01 -0.02 0.06 0.05 0.04 0.25 -0.28 8 6 -0.01 -0.09 -0.02 -0.04 0.14 0.02 -0.01 -0.01 0.01 9 6 -0.05 -0.09 -0.05 0.02 -0.01 0.01 -0.03 -0.03 -0.01 10 6 -0.20 0.02 -0.02 -0.06 -0.03 -0.02 -0.05 -0.02 -0.01 11 1 -0.25 0.00 0.04 -0.12 0.08 0.09 -0.03 -0.04 -0.05 12 7 0.03 0.00 -0.02 0.01 0.00 0.02 0.00 0.02 -0.03 13 6 0.02 0.00 -0.03 -0.02 0.00 0.02 0.01 -0.02 -0.03 14 6 0.02 -0.03 0.03 -0.04 0.05 -0.07 0.02 -0.04 0.14 15 1 0.02 0.07 0.16 -0.04 -0.15 -0.36 0.04 0.13 0.35 16 1 -0.07 0.06 -0.09 0.15 -0.13 0.20 -0.19 0.07 -0.06 17 1 -0.09 0.00 -0.04 0.21 -0.03 0.00 -0.24 -0.03 -0.07 18 1 0.06 0.06 -0.09 -0.14 -0.16 0.13 0.08 0.10 -0.13 19 6 0.04 0.03 -0.01 0.01 0.01 0.00 0.02 0.02 0.00 20 1 0.00 0.03 -0.01 -0.02 0.00 -0.02 0.04 0.04 0.02 21 1 0.06 0.07 -0.02 0.03 0.04 -0.01 0.02 0.02 0.01 22 1 0.03 0.04 -0.01 0.01 0.04 -0.01 0.00 0.00 0.01 23 6 -0.03 -0.01 0.03 0.01 0.02 0.12 0.02 0.00 -0.01 24 6 -0.05 0.05 0.00 0.03 -0.01 0.05 0.03 0.00 0.01 25 6 0.02 0.03 0.00 -0.03 -0.11 -0.06 -0.01 0.01 0.00 26 6 0.03 -0.07 -0.03 -0.02 0.11 -0.04 -0.05 0.00 -0.01 27 1 0.01 -0.09 -0.02 0.01 0.28 -0.14 -0.01 0.00 0.01 28 8 0.06 -0.04 0.02 -0.02 0.08 0.05 0.01 0.02 -0.07 29 8 0.03 0.01 0.00 -0.07 -0.02 0.03 0.00 0.00 -0.01 30 1 -0.03 0.19 -0.10 0.15 0.16 0.05 0.02 -0.03 0.02 31 1 0.02 -0.10 -0.09 0.12 -0.13 0.00 0.00 0.02 0.01 32 1 0.03 0.06 0.04 0.05 0.06 0.15 -0.01 0.02 -0.06 33 1 0.00 -0.05 -0.01 0.04 0.00 0.08 0.00 0.06 0.03 34 8 0.07 -0.04 -0.05 0.06 -0.02 -0.03 0.03 -0.02 -0.01 35 1 0.02 -0.03 0.01 0.04 -0.05 -0.01 -0.01 0.01 0.04 36 8 -0.13 -0.15 -0.16 0.00 0.02 0.02 0.01 0.00 0.02 37 6 -0.05 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 38 1 0.14 0.01 0.04 -0.08 0.01 -0.01 -0.01 -0.01 -0.01 39 1 0.15 0.01 0.02 -0.08 0.01 -0.01 -0.02 0.01 0.00 40 1 -0.25 0.20 0.13 0.02 -0.05 -0.03 0.02 -0.02 -0.01 41 1 0.27 0.20 0.04 0.12 -0.22 -0.12 -0.03 -0.22 0.20 42 1 0.25 0.14 0.17 -0.05 0.06 0.00 -0.06 -0.13 0.14 43 1 -0.12 0.04 0.04 -0.09 0.00 -0.09 0.16 0.20 0.18 44 1 -0.10 0.06 0.07 -0.11 -0.07 -0.17 -0.09 0.03 -0.20 40 41 42 A A A Frequencies -- 775.6614 788.8642 805.8518 Red. masses -- 3.3806 2.4105 1.6760 Frc consts -- 1.1984 0.8838 0.6413 IR Inten -- 12.7687 10.9002 17.9361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.16 0.04 0.07 -0.05 0.01 0.00 -0.03 2 6 0.07 -0.02 -0.05 0.01 -0.02 0.03 -0.02 -0.03 0.04 3 6 0.02 -0.14 -0.14 -0.01 -0.04 0.02 0.02 0.08 -0.05 4 6 -0.06 0.05 -0.02 -0.03 -0.04 0.07 0.01 0.08 -0.08 5 6 -0.05 0.02 0.06 0.01 0.06 -0.05 -0.01 -0.05 0.07 6 6 -0.05 0.03 -0.03 0.01 -0.01 0.03 0.02 0.01 -0.01 7 6 -0.06 -0.01 0.01 0.03 0.03 -0.04 0.02 -0.01 0.00 8 6 -0.08 0.09 0.02 0.00 0.01 -0.05 0.02 -0.01 -0.02 9 6 -0.08 -0.05 -0.08 0.00 0.02 -0.03 0.02 0.02 0.00 10 6 -0.08 -0.02 -0.01 0.00 0.13 -0.11 0.01 0.06 -0.06 11 1 -0.05 -0.13 -0.08 -0.01 0.12 -0.08 0.00 0.09 -0.04 12 7 0.01 0.00 -0.04 0.06 -0.07 0.00 0.03 -0.03 0.00 13 6 0.02 0.00 -0.05 -0.06 0.02 0.13 -0.03 0.01 0.07 14 6 -0.01 0.05 0.09 0.01 0.05 0.07 0.00 0.03 0.02 15 1 0.02 -0.08 -0.13 0.00 -0.08 -0.10 -0.01 -0.06 -0.07 16 1 0.06 -0.12 0.30 0.24 0.04 0.16 0.14 0.03 0.07 17 1 0.03 -0.04 -0.09 0.01 0.00 0.12 0.04 0.00 0.06 18 1 -0.01 -0.05 -0.04 -0.11 -0.06 0.10 -0.08 -0.05 0.07 19 6 0.01 0.01 -0.01 -0.07 -0.07 -0.01 -0.03 -0.04 -0.01 20 1 0.02 0.03 0.01 -0.10 -0.06 0.00 -0.05 -0.03 0.00 21 1 0.02 0.03 0.01 -0.03 -0.02 0.01 -0.01 -0.01 0.01 22 1 -0.02 -0.01 0.00 -0.12 -0.09 0.00 -0.07 -0.05 0.00 23 6 -0.06 0.01 0.03 -0.02 -0.02 0.03 0.00 -0.01 0.01 24 6 -0.05 0.01 0.06 -0.03 -0.05 0.03 0.00 -0.02 0.01 25 6 0.02 -0.06 0.00 0.00 0.03 0.04 -0.01 0.03 0.02 26 6 0.08 0.06 -0.02 0.02 -0.01 -0.06 0.00 -0.02 -0.03 27 1 0.19 0.18 -0.06 -0.02 -0.04 -0.06 -0.04 -0.05 -0.03 28 8 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 29 8 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 30 1 0.06 0.33 -0.08 -0.05 0.06 -0.09 -0.04 -0.04 -0.04 31 1 0.16 -0.23 -0.05 0.05 -0.16 -0.03 0.00 -0.04 0.00 32 1 0.14 0.10 0.20 -0.02 -0.04 0.05 -0.04 -0.04 -0.02 33 1 0.09 -0.08 -0.18 -0.01 -0.01 0.01 -0.02 0.02 0.05 34 8 0.12 -0.06 -0.06 0.03 -0.02 -0.02 -0.01 0.00 0.00 35 1 -0.01 0.03 0.10 0.02 -0.01 -0.01 0.01 -0.01 -0.02 36 8 0.04 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 -0.03 37 6 0.05 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 38 1 0.02 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 39 1 0.03 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 40 1 0.08 -0.06 -0.02 -0.01 0.02 -0.01 -0.03 0.00 0.04 41 1 0.00 -0.01 0.24 0.05 0.29 -0.29 -0.12 -0.43 0.51 42 1 0.03 -0.28 0.01 0.09 0.29 -0.33 -0.11 -0.38 0.45 43 1 -0.04 0.11 0.17 0.12 -0.30 -0.18 0.14 -0.08 -0.05 44 1 0.00 0.09 0.11 -0.05 0.07 0.32 -0.07 0.02 0.01 43 44 45 A A A Frequencies -- 837.6120 851.4157 883.4698 Red. masses -- 2.9859 2.3367 2.3503 Frc consts -- 1.2343 0.9980 1.0808 IR Inten -- 2.7639 8.8593 23.0062 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 -0.01 -0.02 -0.04 -0.04 -0.03 0.03 2 6 0.00 -0.01 0.02 -0.04 0.00 -0.01 -0.01 0.00 -0.02 3 6 0.00 0.00 -0.01 -0.01 0.05 0.04 0.00 0.04 0.01 4 6 0.03 -0.03 -0.04 0.03 -0.02 -0.02 -0.02 0.00 0.04 5 6 -0.01 -0.02 0.00 0.02 -0.02 -0.01 0.04 0.00 0.00 6 6 -0.05 0.00 0.00 0.00 0.00 -0.01 0.07 -0.01 0.03 7 6 -0.06 0.02 0.00 -0.01 -0.03 0.02 0.10 -0.01 -0.02 8 6 -0.06 -0.05 0.00 0.04 0.03 -0.06 0.05 -0.01 0.03 9 6 -0.02 0.04 -0.02 0.00 0.04 -0.04 0.02 0.00 0.01 10 6 0.02 0.08 -0.04 0.12 0.03 0.07 0.04 -0.04 0.03 11 1 0.01 0.06 -0.01 0.13 0.05 0.06 0.06 0.00 0.00 12 7 0.01 -0.02 0.04 -0.03 0.03 0.00 0.01 0.00 -0.05 13 6 0.04 0.02 0.06 -0.02 -0.07 0.00 0.01 0.05 -0.05 14 6 0.01 -0.05 -0.08 0.02 -0.08 0.06 -0.02 0.10 0.07 15 1 0.09 0.17 0.07 0.08 0.14 0.25 -0.13 -0.22 -0.19 16 1 -0.10 0.08 -0.26 -0.20 0.02 -0.12 0.24 -0.05 0.32 17 1 -0.10 0.11 0.15 -0.34 -0.03 0.02 0.31 -0.05 -0.13 18 1 0.15 0.18 -0.02 0.12 0.15 -0.15 -0.17 -0.22 0.11 19 6 -0.03 -0.02 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.02 20 1 -0.05 -0.05 -0.02 0.07 0.03 0.03 0.01 0.01 0.01 21 1 -0.04 -0.04 -0.02 -0.04 -0.05 0.02 -0.01 0.00 0.02 22 1 0.01 0.00 -0.01 0.00 -0.03 0.03 -0.08 -0.05 0.00 23 6 -0.09 0.03 0.05 -0.10 0.00 -0.07 -0.09 0.00 -0.06 24 6 -0.06 0.02 -0.05 -0.06 -0.05 0.10 -0.03 0.02 0.01 25 6 0.09 -0.09 -0.08 0.04 -0.02 0.08 0.07 -0.05 0.02 26 6 -0.09 -0.05 0.23 0.07 0.04 -0.09 -0.06 -0.08 0.08 27 1 -0.06 -0.10 0.27 -0.08 0.08 -0.16 -0.09 -0.14 0.12 28 8 0.02 0.04 -0.02 -0.05 0.05 0.01 -0.07 0.01 -0.06 29 8 0.05 0.06 -0.01 0.03 0.01 0.00 0.04 0.04 -0.02 30 1 0.18 0.13 0.18 -0.02 0.29 -0.16 0.09 0.16 0.04 31 1 -0.21 0.01 -0.12 0.28 -0.28 0.04 0.06 -0.01 0.02 32 1 0.14 0.04 0.33 0.14 0.05 0.19 0.13 0.05 0.17 33 1 0.05 -0.29 -0.21 0.08 -0.13 -0.33 0.04 -0.24 -0.28 34 8 0.07 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.02 0.00 35 1 0.03 -0.04 0.01 -0.02 0.02 0.02 0.01 -0.02 -0.03 36 8 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 -0.04 -0.03 37 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.05 0.02 0.01 38 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.02 39 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.01 40 1 0.06 -0.04 -0.02 0.00 0.00 0.00 -0.08 0.05 0.02 41 1 0.00 -0.12 0.05 -0.03 -0.10 -0.02 -0.01 0.13 -0.16 42 1 -0.07 -0.02 0.02 -0.04 0.05 0.04 0.02 -0.09 0.14 43 1 0.08 -0.15 -0.10 -0.07 0.00 -0.04 -0.07 0.13 0.09 44 1 -0.05 0.04 0.15 -0.09 0.00 -0.02 -0.03 -0.02 -0.12 46 47 48 A A A Frequencies -- 896.6414 908.5147 936.6616 Red. masses -- 4.1243 1.3090 3.2957 Frc consts -- 1.9536 0.6366 1.7036 IR Inten -- 21.6539 1.8177 47.1859 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.03 -0.01 0.01 0.00 -0.06 0.02 0.05 2 6 0.04 0.00 0.03 0.00 -0.01 0.00 -0.04 -0.03 -0.06 3 6 -0.01 -0.03 0.00 -0.02 -0.06 0.08 -0.01 0.04 0.04 4 6 -0.06 0.08 0.02 0.02 0.06 -0.07 -0.03 0.05 0.04 5 6 0.04 0.01 0.01 0.01 -0.01 0.00 0.08 -0.02 0.00 6 6 0.07 -0.05 0.01 0.00 -0.01 0.03 0.08 -0.03 -0.01 7 6 0.15 -0.04 0.02 0.01 0.02 -0.02 0.07 -0.07 0.01 8 6 0.16 0.06 0.01 -0.01 0.00 0.00 -0.02 0.05 -0.07 9 6 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.08 0.03 -0.09 10 6 -0.17 -0.01 -0.07 0.01 -0.02 0.02 0.15 -0.02 -0.01 11 1 -0.22 -0.03 0.01 0.02 -0.01 0.02 0.22 -0.19 -0.13 12 7 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 0.01 -0.02 13 6 -0.06 -0.04 0.05 0.01 0.01 -0.02 -0.01 -0.04 0.02 14 6 0.03 -0.07 -0.04 -0.01 0.02 0.02 0.01 0.01 0.05 15 1 -0.03 0.06 0.22 -0.02 -0.04 -0.03 0.10 0.07 -0.01 16 1 -0.12 0.05 -0.22 0.03 -0.02 0.07 -0.03 -0.03 0.09 17 1 -0.13 -0.03 0.05 0.06 -0.01 -0.04 -0.21 -0.03 0.02 18 1 -0.02 0.03 0.02 -0.02 -0.04 0.01 0.05 0.07 -0.08 19 6 0.04 0.03 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 20 1 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.07 0.04 0.03 21 1 0.06 0.07 -0.03 0.00 0.00 0.00 -0.05 -0.06 0.04 22 1 0.07 0.09 -0.01 -0.01 -0.01 0.00 -0.06 -0.08 0.03 23 6 -0.02 0.04 0.01 -0.01 -0.01 -0.01 -0.01 0.06 0.12 24 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.07 -0.08 -0.04 25 6 -0.02 -0.05 -0.05 0.01 0.00 0.01 -0.07 0.06 -0.08 26 6 0.09 0.19 0.11 -0.02 -0.03 0.00 -0.13 0.10 0.02 27 1 0.38 0.28 0.16 -0.04 -0.04 0.00 -0.03 0.01 0.11 28 8 -0.19 -0.08 -0.12 0.01 0.00 -0.01 0.09 -0.07 0.02 29 8 -0.04 -0.02 0.03 0.01 0.01 -0.01 -0.03 -0.03 0.02 30 1 0.14 0.03 0.12 0.01 0.02 0.00 0.18 -0.18 0.21 31 1 0.00 0.00 0.01 0.01 0.02 0.01 -0.29 -0.04 -0.12 32 1 0.09 0.06 0.14 0.01 0.00 0.00 -0.01 -0.06 0.24 33 1 0.08 -0.02 -0.13 0.00 -0.03 -0.02 0.16 0.26 -0.04 34 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.04 -0.02 -0.03 35 1 0.02 -0.05 -0.05 0.00 0.00 0.00 -0.08 0.11 0.14 36 8 -0.01 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.04 -0.04 37 6 -0.06 0.02 0.01 -0.01 0.00 0.00 -0.07 0.03 0.02 38 1 -0.01 0.02 0.02 0.00 0.00 -0.01 -0.04 0.03 0.02 39 1 -0.02 0.02 0.02 -0.01 0.01 0.00 -0.04 0.03 0.02 40 1 -0.10 0.06 0.04 -0.01 -0.01 0.02 -0.09 0.06 0.03 41 1 -0.07 -0.04 0.20 -0.10 -0.41 0.49 -0.09 0.01 -0.03 42 1 0.09 0.07 -0.12 0.14 0.48 -0.52 0.15 0.01 0.05 43 1 0.14 -0.13 -0.08 -0.06 -0.01 -0.01 -0.21 0.13 0.09 44 1 0.20 -0.05 0.05 0.00 0.00 0.03 -0.23 0.08 -0.01 49 50 51 A A A Frequencies -- 957.8984 973.0566 981.0314 Red. masses -- 3.2770 2.4039 2.2918 Frc consts -- 1.7716 1.3410 1.2996 IR Inten -- 12.0389 9.9364 1.6130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.16 0.03 0.07 -0.04 0.01 -0.13 0.04 2 6 -0.05 0.03 -0.07 -0.03 -0.04 0.02 0.04 0.06 -0.02 3 6 -0.01 0.04 0.07 0.00 0.03 0.00 0.00 -0.03 0.00 4 6 0.06 -0.05 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 5 6 -0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 0.01 0.00 6 6 -0.11 -0.03 -0.03 -0.03 -0.01 -0.02 -0.01 0.02 0.00 7 6 -0.08 -0.06 -0.04 -0.02 -0.02 -0.02 -0.02 -0.01 0.03 8 6 0.11 -0.10 -0.04 0.04 -0.01 -0.03 0.03 0.05 -0.08 9 6 0.03 -0.04 -0.01 -0.08 -0.07 0.07 0.02 0.16 0.04 10 6 0.04 -0.05 -0.10 0.02 -0.02 0.04 -0.10 0.02 0.01 11 1 0.16 -0.18 -0.30 0.03 -0.06 0.01 -0.14 0.15 0.08 12 7 0.05 -0.02 -0.07 -0.01 0.00 -0.02 0.01 -0.01 -0.03 13 6 -0.11 0.03 0.07 -0.05 0.00 0.00 -0.05 -0.05 0.02 14 6 0.09 0.01 0.01 0.04 0.01 0.01 0.04 0.03 0.04 15 1 -0.05 -0.05 0.14 -0.02 -0.02 0.06 0.12 0.07 -0.04 16 1 0.30 0.23 -0.19 0.09 0.07 -0.05 0.08 0.03 0.06 17 1 0.06 -0.11 -0.06 0.00 -0.06 -0.06 -0.24 -0.07 -0.01 18 1 -0.21 -0.13 0.18 -0.10 -0.07 0.05 -0.01 0.02 -0.09 19 6 0.00 -0.02 -0.03 0.01 0.01 -0.01 0.02 0.01 -0.01 20 1 0.04 0.08 0.06 0.05 0.05 0.03 0.04 0.06 0.04 21 1 0.05 0.06 0.09 0.02 0.02 0.03 0.04 0.05 0.04 22 1 -0.20 -0.13 0.01 -0.04 -0.03 0.01 -0.07 -0.04 0.01 23 6 0.03 0.04 0.01 -0.10 -0.11 -0.05 -0.07 0.01 0.04 24 6 -0.02 -0.02 -0.03 0.15 0.15 0.00 0.05 -0.02 -0.05 25 6 0.00 -0.03 -0.03 -0.04 0.01 0.02 -0.01 0.03 0.04 26 6 0.10 0.08 0.08 -0.01 0.07 -0.02 0.01 -0.07 -0.03 27 1 -0.03 0.09 0.03 -0.04 0.05 -0.02 -0.14 -0.23 0.02 28 8 -0.03 0.08 0.03 0.03 -0.01 0.02 0.00 0.00 0.00 29 8 -0.01 -0.01 0.02 -0.05 -0.02 0.00 -0.01 -0.01 -0.01 30 1 0.00 -0.02 0.01 0.21 -0.03 0.26 0.04 -0.19 0.11 31 1 -0.07 -0.03 -0.05 0.19 0.49 0.28 -0.10 0.17 0.05 32 1 0.04 0.11 -0.04 -0.06 -0.27 0.16 -0.06 -0.24 0.29 33 1 0.01 0.02 0.03 -0.05 -0.29 -0.16 0.02 -0.10 -0.09 34 8 -0.05 0.04 0.02 0.04 -0.01 -0.03 0.05 -0.04 -0.03 35 1 -0.02 0.00 -0.02 0.04 -0.04 -0.03 0.11 -0.12 -0.11 36 8 -0.01 0.03 0.03 0.00 0.01 0.01 0.00 0.01 0.01 37 6 0.06 -0.03 -0.02 0.02 -0.01 0.00 0.02 -0.01 -0.01 38 1 0.03 -0.03 -0.02 0.01 -0.01 0.00 0.02 -0.01 -0.01 39 1 0.03 -0.02 -0.02 0.01 -0.01 0.00 0.02 -0.01 -0.01 40 1 0.07 -0.04 -0.03 0.02 -0.01 -0.01 0.03 -0.02 -0.01 41 1 0.01 -0.12 -0.06 -0.02 -0.01 -0.03 0.02 0.02 0.01 42 1 -0.03 0.15 -0.05 -0.01 -0.04 0.09 -0.05 0.06 -0.08 43 1 -0.08 0.26 0.25 -0.04 -0.18 -0.13 0.16 0.23 0.17 44 1 -0.08 0.05 -0.11 -0.02 0.07 0.25 0.20 -0.16 -0.40 52 53 54 A A A Frequencies -- 1006.6280 1009.4328 1024.1880 Red. masses -- 2.4003 3.3268 2.5740 Frc consts -- 1.4330 1.9972 1.5908 IR Inten -- 6.0860 11.0375 13.2610 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.03 -0.07 0.02 0.03 0.00 0.08 -0.10 2 6 -0.03 -0.03 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.08 3 6 -0.01 0.04 0.03 0.00 -0.02 -0.01 0.01 0.00 -0.03 4 6 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.01 5 6 -0.02 0.00 0.00 0.05 0.01 0.01 -0.03 0.01 0.01 6 6 -0.04 -0.02 -0.02 0.05 0.02 0.03 0.00 0.03 0.01 7 6 -0.02 -0.02 -0.05 0.02 0.02 0.00 0.01 0.02 0.02 8 6 0.08 -0.07 0.02 -0.08 0.02 0.03 0.03 0.05 -0.07 9 6 -0.07 0.09 0.01 -0.07 0.06 -0.02 -0.03 -0.04 -0.01 10 6 -0.02 0.00 0.04 0.09 -0.03 -0.10 0.01 -0.09 0.12 11 1 -0.05 -0.15 0.07 0.16 -0.22 -0.22 -0.04 -0.11 0.19 12 7 -0.01 0.01 0.07 0.00 0.00 0.02 -0.05 0.01 -0.05 13 6 0.06 0.06 -0.12 0.05 0.01 0.04 -0.09 -0.07 -0.02 14 6 -0.04 -0.04 0.05 -0.05 -0.02 -0.03 0.08 0.08 0.04 15 1 -0.26 -0.21 0.16 0.02 0.04 -0.06 0.15 0.06 -0.08 16 1 -0.09 -0.06 0.06 -0.11 -0.07 0.00 0.20 0.08 0.08 17 1 0.37 0.02 -0.13 -0.04 0.08 0.11 -0.25 -0.14 -0.10 18 1 -0.09 -0.17 0.11 0.13 0.11 -0.01 -0.09 -0.05 -0.10 19 6 -0.02 -0.01 0.04 -0.01 0.00 0.01 0.04 0.03 -0.03 20 1 -0.17 -0.15 -0.09 -0.02 -0.04 -0.03 0.17 0.14 0.07 21 1 -0.01 -0.01 -0.11 -0.04 -0.06 -0.03 0.02 0.02 0.09 22 1 0.19 0.16 -0.04 0.05 0.02 0.00 -0.09 -0.08 0.03 23 6 -0.03 0.10 0.02 0.00 -0.06 0.06 0.06 0.06 0.04 24 6 0.02 -0.10 -0.04 0.04 0.08 -0.06 -0.03 -0.02 -0.05 25 6 -0.04 0.06 0.00 -0.01 0.00 0.05 0.01 -0.01 -0.02 26 6 0.07 0.00 -0.02 0.23 -0.14 0.01 0.07 -0.11 0.06 27 1 -0.06 -0.06 -0.03 0.36 -0.06 0.00 0.05 -0.25 0.14 28 8 -0.02 0.04 0.03 -0.15 0.09 -0.01 -0.05 0.02 -0.02 29 8 0.00 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 30 1 0.00 -0.18 0.02 -0.15 -0.21 -0.04 -0.05 -0.07 -0.03 31 1 -0.17 -0.05 -0.06 -0.04 0.28 0.07 -0.22 -0.07 -0.16 32 1 0.02 -0.06 0.24 -0.20 -0.32 0.06 0.01 0.10 -0.06 33 1 0.18 0.26 -0.21 -0.08 -0.06 0.15 0.07 0.23 0.07 34 8 0.05 -0.04 -0.04 0.05 -0.02 -0.03 0.00 0.00 0.00 35 1 0.04 -0.02 -0.02 -0.07 0.09 0.12 -0.02 0.02 0.02 36 8 -0.01 0.02 0.01 0.02 -0.03 -0.03 -0.01 0.02 0.01 37 6 0.03 -0.02 -0.01 -0.06 0.03 0.02 0.03 -0.02 -0.01 38 1 0.02 -0.01 -0.01 -0.04 0.03 0.02 0.02 -0.01 0.00 39 1 0.02 -0.01 -0.01 -0.04 0.03 0.02 0.02 -0.01 -0.01 40 1 0.03 -0.02 -0.01 -0.06 0.04 0.02 0.02 -0.01 -0.01 41 1 -0.03 -0.06 -0.05 -0.01 -0.03 -0.02 0.07 0.03 0.04 42 1 -0.03 0.02 0.05 0.04 0.00 -0.03 -0.10 -0.06 0.04 43 1 0.04 -0.13 -0.09 -0.16 0.09 0.05 -0.23 -0.23 -0.22 44 1 0.10 0.01 0.15 -0.22 0.07 -0.03 0.07 0.03 0.33 55 56 57 A A A Frequencies -- 1047.1114 1057.0389 1075.5735 Red. masses -- 3.3503 2.5145 3.1476 Frc consts -- 2.1643 1.6553 2.1454 IR Inten -- 9.0648 65.1389 26.5032 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 0.04 0.04 -0.10 -0.03 0.04 -0.06 0.00 2 6 -0.06 -0.08 -0.10 0.03 0.01 -0.01 0.02 0.01 -0.02 3 6 -0.02 0.07 0.06 -0.01 0.00 0.00 -0.01 0.05 0.05 4 6 -0.04 0.03 0.01 -0.03 0.01 0.00 -0.01 -0.02 -0.02 5 6 0.12 -0.03 0.00 0.03 0.00 0.00 -0.05 -0.01 -0.01 6 6 -0.01 -0.08 -0.06 0.02 0.00 0.01 -0.01 0.01 0.01 7 6 -0.05 -0.11 -0.10 -0.01 0.02 0.01 0.05 -0.03 -0.03 8 6 -0.04 0.01 -0.04 -0.09 -0.09 0.08 0.03 -0.04 -0.12 9 6 -0.03 0.03 0.04 -0.13 -0.04 0.03 0.03 -0.13 -0.13 10 6 -0.11 0.04 0.05 0.00 0.08 0.15 -0.01 0.10 0.09 11 1 -0.08 -0.05 0.00 -0.06 0.20 0.25 -0.06 0.23 0.19 12 7 -0.04 -0.01 0.00 0.05 0.02 -0.07 0.02 0.03 -0.01 13 6 0.01 -0.06 -0.02 -0.03 0.06 0.03 0.13 -0.02 0.02 14 6 -0.01 0.07 0.02 0.05 -0.02 -0.06 -0.14 0.02 0.06 15 1 0.10 0.04 -0.21 -0.02 0.01 0.09 -0.11 -0.12 -0.19 16 1 0.07 -0.05 0.19 0.12 0.15 -0.23 -0.07 -0.15 0.29 17 1 -0.20 -0.01 0.02 0.14 0.01 -0.02 -0.09 0.09 0.10 18 1 0.04 0.02 -0.20 -0.07 -0.03 0.14 0.19 0.10 -0.21 19 6 0.03 0.03 0.01 -0.03 -0.04 -0.08 -0.06 -0.01 -0.03 20 1 0.02 0.01 -0.01 0.16 0.19 0.13 0.11 0.03 0.02 21 1 0.01 0.01 -0.02 0.02 0.04 0.16 -0.13 -0.14 0.01 22 1 0.08 0.05 0.00 -0.36 -0.26 0.02 -0.01 -0.08 0.02 23 6 0.07 -0.02 0.01 0.01 0.02 -0.03 -0.01 -0.06 0.04 24 6 -0.06 0.04 -0.01 0.00 -0.01 0.02 0.06 0.05 0.00 25 6 0.05 -0.08 0.01 -0.03 0.03 -0.03 -0.05 0.03 -0.06 26 6 0.02 0.03 0.06 0.04 0.01 0.00 0.11 0.02 0.05 27 1 -0.18 0.11 -0.05 0.29 0.17 -0.01 0.15 -0.12 0.15 28 8 0.01 0.11 0.05 -0.02 0.01 0.00 -0.04 0.02 0.00 29 8 0.01 0.02 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.02 30 1 -0.16 0.02 -0.13 -0.03 0.01 -0.05 0.27 0.10 0.23 31 1 0.01 0.00 -0.02 -0.01 -0.06 -0.02 -0.12 0.01 -0.09 32 1 -0.05 0.02 -0.19 0.00 0.01 -0.03 0.04 0.10 -0.05 33 1 -0.10 -0.02 0.21 0.12 0.28 -0.10 -0.01 -0.06 0.05 34 8 0.02 -0.03 -0.01 0.05 -0.03 -0.04 -0.05 0.03 0.02 35 1 0.03 -0.03 -0.02 -0.07 0.10 0.12 -0.13 0.10 0.12 36 8 0.05 -0.06 -0.04 0.04 -0.03 -0.02 -0.07 0.05 0.03 37 6 -0.09 0.06 0.03 -0.05 0.03 0.02 0.08 -0.05 -0.03 38 1 -0.09 0.05 0.02 -0.04 0.02 0.01 0.05 -0.04 -0.02 39 1 -0.09 0.04 0.03 -0.04 0.02 0.01 0.05 -0.03 -0.02 40 1 -0.07 0.04 0.02 -0.03 0.02 0.01 0.06 -0.03 -0.02 41 1 -0.27 -0.19 -0.21 -0.06 -0.03 -0.03 -0.05 -0.06 -0.06 42 1 0.23 0.03 0.08 -0.01 0.02 -0.02 -0.05 0.08 0.03 43 1 0.28 -0.10 0.00 0.15 0.05 0.03 0.19 0.03 0.04 44 1 0.25 -0.01 0.08 -0.01 -0.07 -0.17 -0.02 -0.03 -0.11 58 59 60 A A A Frequencies -- 1092.4706 1102.3488 1106.8004 Red. masses -- 2.3633 2.6578 3.1657 Frc consts -- 1.6618 1.9029 2.2848 IR Inten -- 17.5884 23.6867 24.6099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.01 0.00 0.04 -0.01 0.00 0.00 0.01 2 6 -0.03 -0.02 0.01 -0.01 -0.01 0.03 -0.01 0.03 0.02 3 6 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.06 -0.06 4 6 0.01 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 0.00 5 6 0.01 0.00 0.01 0.02 0.01 0.01 0.06 0.04 0.04 6 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.04 0.00 -0.02 7 6 -0.02 0.01 -0.03 -0.03 -0.01 0.02 -0.14 0.05 0.02 8 6 -0.03 -0.04 0.05 0.03 0.07 -0.13 -0.01 0.02 -0.05 9 6 0.07 -0.03 0.10 0.05 0.09 -0.06 0.08 -0.11 -0.05 10 6 -0.04 -0.09 -0.02 -0.04 -0.09 0.06 0.01 0.03 -0.01 11 1 0.00 -0.06 -0.08 -0.11 -0.14 0.14 0.00 0.20 0.04 12 7 -0.03 -0.02 -0.07 0.08 0.07 -0.04 0.01 0.01 0.03 13 6 0.08 0.01 0.12 0.06 0.12 0.05 -0.03 0.00 -0.05 14 6 -0.10 0.01 -0.05 -0.08 -0.13 0.06 0.04 -0.02 0.03 15 1 -0.01 0.00 -0.21 -0.15 -0.07 0.24 0.04 0.01 0.07 16 1 -0.03 -0.08 0.09 -0.24 -0.06 -0.07 0.01 0.04 -0.05 17 1 -0.07 0.17 0.28 0.19 -0.02 -0.09 0.04 -0.11 -0.16 18 1 0.21 0.19 -0.09 0.06 0.07 0.27 -0.08 -0.07 0.06 19 6 0.04 0.04 -0.07 -0.05 -0.07 -0.08 -0.02 -0.02 0.04 20 1 0.27 0.20 0.09 0.05 0.12 0.09 -0.18 -0.13 -0.06 21 1 -0.02 -0.03 0.13 0.05 0.08 0.14 0.03 0.04 -0.09 22 1 -0.17 -0.17 0.04 -0.38 -0.23 -0.01 0.11 0.12 -0.03 23 6 -0.06 0.10 -0.04 0.03 -0.03 0.05 -0.03 0.00 0.00 24 6 0.02 -0.09 -0.02 -0.03 0.04 -0.01 0.06 -0.03 -0.01 25 6 -0.03 0.06 0.02 0.04 -0.06 0.02 -0.05 0.07 -0.03 26 6 0.03 0.00 -0.05 -0.01 0.03 0.01 0.07 -0.04 -0.01 27 1 0.01 -0.03 -0.03 -0.18 -0.01 -0.02 -0.09 -0.31 0.10 28 8 0.00 0.01 0.02 0.02 -0.01 0.00 0.00 0.03 0.03 29 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.02 0.01 30 1 0.12 -0.07 0.09 -0.11 -0.03 -0.07 0.38 0.10 0.30 31 1 -0.01 0.00 0.04 0.01 0.04 0.00 -0.14 -0.03 -0.08 32 1 0.15 0.15 0.16 -0.10 -0.13 -0.02 0.16 0.26 0.00 33 1 0.10 -0.02 -0.27 -0.11 -0.12 0.20 0.00 -0.17 -0.08 34 8 0.00 0.02 0.02 -0.01 0.00 0.01 -0.04 0.04 0.03 35 1 0.22 -0.22 -0.27 0.02 -0.02 -0.03 -0.01 -0.01 -0.02 36 8 0.02 -0.01 -0.01 0.04 -0.02 -0.01 0.16 -0.09 -0.05 37 6 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.16 0.10 0.06 38 1 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.10 0.07 0.03 39 1 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.10 0.06 0.05 40 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.10 0.05 0.03 41 1 0.00 -0.01 0.00 0.03 0.03 0.03 0.09 0.05 0.06 42 1 0.03 -0.02 0.00 -0.02 -0.04 0.00 -0.15 -0.03 -0.08 43 1 -0.07 -0.05 -0.03 -0.18 -0.03 -0.04 0.09 0.00 0.01 44 1 0.12 0.01 0.15 0.27 -0.05 0.11 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 1133.6238 1145.3282 1157.2496 Red. masses -- 2.6711 1.7520 3.0157 Frc consts -- 2.0225 1.3541 2.3795 IR Inten -- 9.1705 60.6511 38.3305 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 0.00 -0.02 0.00 0.01 0.04 0.00 2 6 -0.03 -0.02 -0.04 -0.01 0.02 0.00 -0.04 -0.03 0.01 3 6 0.02 0.00 0.01 -0.03 -0.02 -0.03 -0.01 0.01 0.00 4 6 -0.04 0.02 0.01 0.05 -0.01 0.00 0.03 -0.02 -0.01 5 6 0.01 -0.03 -0.02 -0.01 0.03 0.02 -0.01 0.02 0.01 6 6 0.01 -0.05 -0.03 -0.04 0.00 -0.01 -0.01 0.03 0.02 7 6 -0.02 -0.01 0.00 -0.03 0.00 0.00 0.01 -0.02 -0.04 8 6 0.11 0.20 0.13 0.13 0.01 0.01 -0.03 -0.11 0.08 9 6 -0.02 -0.03 -0.02 -0.05 0.02 -0.01 0.09 0.23 -0.09 10 6 -0.03 0.01 -0.02 0.01 0.02 -0.01 -0.02 -0.05 0.01 11 1 0.01 0.00 -0.09 0.00 -0.05 0.00 -0.07 -0.27 0.04 12 7 -0.01 -0.02 0.00 -0.03 -0.08 0.00 0.00 0.02 0.00 13 6 -0.04 0.03 0.04 0.02 -0.01 0.03 0.00 -0.03 -0.02 14 6 0.03 -0.05 -0.05 -0.02 0.01 0.00 0.02 0.04 -0.01 15 1 0.00 0.06 0.15 -0.20 -0.15 0.09 0.06 0.03 -0.11 16 1 -0.29 -0.14 -0.03 0.01 -0.02 0.04 0.22 0.11 -0.03 17 1 0.12 0.09 0.12 0.09 0.16 0.22 -0.11 -0.05 -0.05 18 1 -0.02 0.04 0.14 -0.04 -0.07 -0.13 0.01 0.00 -0.07 19 6 0.04 -0.01 -0.03 -0.01 0.11 -0.03 -0.01 0.00 0.00 20 1 0.00 0.09 0.06 0.42 0.13 0.03 0.01 0.00 0.00 21 1 0.13 0.15 0.10 -0.27 -0.34 0.02 -0.02 -0.01 0.00 22 1 -0.21 -0.09 -0.01 0.20 -0.07 0.09 0.00 -0.01 0.00 23 6 0.00 -0.06 -0.03 0.01 -0.04 0.00 -0.01 -0.12 -0.04 24 6 0.03 0.01 0.06 -0.01 0.03 0.03 0.02 0.00 0.14 25 6 -0.04 0.06 -0.07 0.01 -0.02 -0.04 -0.08 0.10 -0.14 26 6 -0.02 -0.15 -0.01 -0.02 0.00 0.02 -0.01 -0.02 0.02 27 1 -0.25 -0.33 0.02 -0.20 -0.04 -0.02 0.32 0.08 0.07 28 8 -0.01 0.06 0.03 0.01 -0.02 -0.01 0.00 0.00 0.01 29 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.02 30 1 0.20 0.19 0.12 -0.10 0.03 -0.09 0.26 0.34 0.14 31 1 -0.08 -0.15 -0.10 0.04 -0.03 0.00 0.11 -0.25 -0.02 32 1 0.04 0.07 -0.10 -0.08 -0.13 -0.03 -0.07 -0.16 -0.08 33 1 0.05 0.14 -0.05 0.05 0.18 0.01 -0.09 -0.06 0.09 34 8 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 0.01 35 1 -0.13 0.13 0.15 -0.08 0.08 0.09 -0.02 0.02 0.03 36 8 -0.05 0.02 0.01 0.06 -0.02 -0.01 0.01 -0.01 0.00 37 6 0.04 -0.02 -0.01 -0.05 0.02 0.01 -0.01 0.00 0.00 38 1 0.01 -0.02 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 39 1 0.01 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 40 1 0.03 -0.01 -0.01 -0.05 0.02 0.01 -0.01 0.01 0.01 41 1 -0.12 -0.06 -0.08 0.19 0.11 0.13 0.05 -0.01 0.01 42 1 0.33 -0.04 0.03 -0.30 0.03 -0.06 -0.08 0.01 0.01 43 1 0.11 -0.02 0.01 0.09 0.00 0.01 -0.20 -0.01 -0.03 44 1 -0.01 0.02 0.01 -0.04 0.00 -0.04 0.35 -0.08 0.06 64 65 66 A A A Frequencies -- 1163.1482 1175.1634 1185.3372 Red. masses -- 1.7663 2.0611 1.2731 Frc consts -- 1.4080 1.6770 1.0539 IR Inten -- 15.4953 5.8613 0.8607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.02 -0.04 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.04 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 4 6 0.05 -0.02 0.00 0.06 0.00 0.02 0.00 0.00 0.00 5 6 -0.02 0.03 0.02 0.00 0.02 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 7 6 0.02 -0.03 -0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 8 6 0.05 0.01 -0.07 0.06 -0.04 0.13 0.01 0.00 0.01 9 6 -0.07 -0.01 0.11 0.05 -0.03 -0.13 0.00 0.00 -0.01 10 6 0.01 0.00 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 11 1 0.11 0.03 -0.17 -0.03 0.00 0.07 0.00 0.00 0.00 12 7 -0.03 0.04 -0.02 -0.04 0.04 0.03 -0.01 0.00 0.00 13 6 0.04 -0.01 0.02 0.00 -0.06 -0.01 0.00 0.00 0.00 14 6 -0.05 0.01 0.01 0.01 0.05 -0.04 0.00 0.00 0.00 15 1 -0.02 -0.02 -0.09 0.00 0.00 -0.10 -0.01 -0.01 0.00 16 1 -0.05 -0.07 0.11 -0.01 -0.06 0.09 0.00 0.00 0.01 17 1 -0.12 0.00 0.02 -0.06 0.07 0.12 0.00 0.01 0.02 18 1 0.12 0.10 -0.01 0.06 0.05 -0.10 0.00 0.00 -0.01 19 6 0.05 -0.08 0.03 0.05 -0.06 -0.02 0.01 0.00 0.00 20 1 -0.37 -0.09 -0.02 -0.18 0.05 0.06 -0.01 0.00 0.00 21 1 0.29 0.34 -0.01 0.24 0.28 0.09 0.02 0.02 0.01 22 1 -0.21 0.07 -0.08 -0.28 -0.06 -0.05 -0.02 0.00 0.00 23 6 0.02 -0.03 -0.04 -0.04 0.03 0.06 0.00 0.00 0.00 24 6 -0.02 0.02 0.05 0.02 0.00 -0.05 0.00 0.00 0.00 25 6 -0.01 0.00 -0.08 0.02 -0.02 0.08 0.00 0.00 0.00 26 6 0.00 0.00 0.03 -0.02 0.00 -0.02 0.00 0.00 0.00 27 1 0.00 -0.09 0.09 -0.11 0.19 -0.18 -0.01 0.01 -0.01 28 8 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 -0.06 0.10 -0.08 -0.12 -0.20 -0.06 -0.01 -0.01 -0.01 31 1 0.08 -0.07 0.01 -0.07 0.10 0.00 0.00 0.00 0.00 32 1 -0.04 -0.07 -0.09 -0.03 -0.06 0.16 0.00 -0.01 0.01 33 1 0.11 0.32 -0.07 -0.02 -0.13 0.00 0.00 0.00 0.00 34 8 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 35 1 0.12 -0.10 -0.13 -0.23 0.21 0.25 -0.01 0.01 0.01 36 8 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.04 0.05 37 6 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.02 0.09 -0.10 38 1 0.03 0.00 0.01 0.09 -0.02 0.00 -0.54 0.23 0.34 39 1 0.02 0.01 0.01 0.02 0.04 0.01 0.47 -0.46 -0.08 40 1 -0.04 0.03 0.01 -0.08 0.06 0.02 -0.01 -0.18 0.19 41 1 0.16 0.07 0.09 0.20 0.13 0.15 -0.01 -0.01 0.01 42 1 -0.34 0.06 -0.03 -0.29 0.03 -0.04 0.00 0.00 0.00 43 1 0.05 0.01 0.01 0.05 -0.02 -0.01 0.00 0.00 0.00 44 1 -0.14 0.03 -0.03 0.13 -0.02 0.03 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1195.2502 1196.7725 1213.1384 Red. masses -- 1.7961 2.0161 1.5557 Frc consts -- 1.5118 1.7013 1.3489 IR Inten -- 42.7246 1.9817 25.3753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.03 0.00 -0.03 0.00 0.02 0.02 2 6 -0.01 0.00 0.01 0.09 0.02 0.05 -0.05 -0.01 0.01 3 6 0.01 -0.02 -0.01 0.08 0.00 0.02 0.00 -0.01 -0.01 4 6 -0.01 0.01 0.01 -0.09 0.00 -0.03 0.02 -0.01 0.00 5 6 0.01 -0.01 -0.01 -0.04 -0.03 -0.03 0.03 0.02 0.02 6 6 -0.01 -0.04 -0.03 -0.04 0.01 0.00 0.02 0.00 0.00 7 6 -0.03 0.03 0.01 -0.05 0.06 0.03 0.00 -0.02 -0.01 8 6 0.06 0.01 0.06 0.05 -0.07 -0.01 -0.06 0.01 -0.05 9 6 0.03 -0.08 -0.02 0.04 0.02 -0.07 0.04 -0.03 -0.03 10 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 11 1 -0.05 0.02 0.07 0.03 0.10 -0.01 0.10 0.54 -0.02 12 7 0.11 0.09 0.00 -0.09 -0.03 -0.01 -0.06 -0.09 -0.03 13 6 0.00 -0.04 0.01 0.03 -0.02 0.00 0.00 0.05 0.00 14 6 -0.02 0.02 -0.04 -0.01 0.02 0.02 0.01 -0.03 0.04 15 1 0.06 0.05 -0.14 -0.14 -0.13 0.02 0.03 0.02 0.07 16 1 0.09 0.04 -0.03 0.11 0.05 0.03 0.00 0.03 -0.04 17 1 -0.25 -0.18 -0.16 0.06 0.14 0.17 0.16 0.06 0.03 18 1 0.07 0.07 -0.04 0.02 -0.01 -0.12 -0.05 -0.04 0.07 19 6 -0.10 -0.03 0.02 0.08 -0.01 0.00 0.06 0.03 0.03 20 1 -0.03 -0.12 -0.06 -0.11 0.04 0.03 -0.01 0.00 0.00 21 1 -0.16 -0.17 -0.09 0.19 0.21 0.05 0.07 0.06 -0.02 22 1 0.13 0.03 0.01 -0.14 0.01 -0.03 0.07 0.09 -0.01 23 6 -0.05 -0.01 0.01 -0.02 -0.02 0.02 -0.03 -0.01 0.01 24 6 0.02 0.04 0.03 0.01 0.03 0.02 0.02 0.03 0.02 25 6 0.00 -0.01 -0.04 0.00 -0.01 -0.03 0.00 -0.01 -0.02 26 6 -0.01 -0.03 0.03 0.01 0.02 0.02 -0.01 -0.01 0.02 27 1 -0.11 0.09 -0.09 -0.10 0.03 -0.02 0.19 0.10 0.01 28 8 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 29 8 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 30 1 -0.27 -0.12 -0.21 -0.13 -0.05 -0.09 -0.13 -0.06 -0.10 31 1 0.03 0.00 0.00 0.03 -0.01 0.00 -0.04 -0.03 -0.05 32 1 -0.11 -0.27 0.17 -0.10 -0.21 0.10 -0.07 -0.17 0.11 33 1 0.22 0.42 -0.22 0.06 0.14 -0.04 0.11 0.23 -0.11 34 8 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 35 1 0.12 -0.11 -0.14 -0.01 0.01 0.01 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.05 -0.03 -0.02 -0.01 0.02 0.02 37 6 0.00 0.01 0.00 0.01 0.06 0.06 -0.02 -0.04 -0.04 38 1 -0.03 0.01 0.00 -0.17 0.02 -0.09 0.16 -0.02 0.05 39 1 -0.02 0.00 0.00 -0.26 0.02 0.02 0.18 0.02 0.00 40 1 0.02 -0.02 -0.01 0.28 -0.18 -0.14 -0.23 0.16 0.10 41 1 -0.01 0.01 0.01 -0.26 -0.15 -0.19 -0.01 -0.04 -0.04 42 1 0.17 -0.05 0.00 0.36 -0.04 0.05 0.08 -0.03 0.00 43 1 -0.08 0.04 0.02 -0.14 0.02 -0.02 -0.14 0.04 0.02 44 1 0.16 -0.04 0.01 -0.15 0.03 -0.01 0.43 -0.12 0.01 70 71 72 A A A Frequencies -- 1216.3941 1222.0932 1231.7848 Red. masses -- 1.9851 1.3457 2.0574 Frc consts -- 1.7305 1.1842 1.8392 IR Inten -- 8.0459 31.5132 125.1028 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.07 0.04 0.03 0.00 -0.01 -0.02 0.01 3 6 -0.02 0.05 0.04 0.01 -0.02 0.00 0.06 0.02 0.03 4 6 0.04 -0.04 -0.03 -0.03 0.00 -0.01 -0.01 -0.08 -0.07 5 6 -0.07 0.03 0.01 0.04 0.02 0.02 -0.08 0.07 0.05 6 6 -0.03 0.10 0.07 0.01 -0.02 -0.01 -0.04 0.11 0.07 7 6 0.04 -0.07 -0.04 -0.03 0.03 0.02 0.00 -0.03 -0.02 8 6 -0.03 0.06 0.00 -0.01 -0.02 0.00 0.08 0.03 0.03 9 6 0.07 -0.04 -0.05 0.04 0.01 -0.04 -0.04 -0.02 0.04 10 6 -0.03 0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.02 11 1 -0.04 -0.14 0.00 -0.07 -0.30 0.05 0.00 0.04 -0.02 12 7 0.00 -0.02 0.03 -0.02 0.00 0.03 0.04 0.04 0.00 13 6 -0.04 0.03 -0.03 -0.01 0.00 -0.03 0.01 -0.03 0.02 14 6 0.04 -0.02 0.01 0.01 0.01 0.01 -0.01 0.02 -0.03 15 1 0.16 0.13 0.02 0.02 0.00 0.00 -0.09 -0.06 0.00 16 1 -0.21 -0.11 0.05 0.00 0.00 0.01 -0.02 -0.03 0.02 17 1 0.12 -0.01 -0.05 0.04 0.02 0.01 -0.11 -0.01 0.03 18 1 -0.06 -0.02 0.12 -0.02 -0.02 -0.01 0.04 0.03 -0.06 19 6 0.00 0.02 -0.02 0.01 0.00 -0.02 -0.03 -0.02 0.00 20 1 0.11 0.07 0.03 0.04 0.05 0.02 -0.03 -0.03 -0.01 21 1 -0.02 -0.03 0.05 0.02 0.03 0.05 -0.04 -0.04 -0.02 22 1 -0.02 -0.06 0.02 -0.08 -0.06 0.00 0.01 0.00 0.00 23 6 -0.04 0.00 0.02 -0.01 -0.01 0.01 0.01 0.03 0.00 24 6 0.02 0.02 0.01 0.01 0.01 0.02 -0.02 -0.03 -0.02 25 6 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 26 6 -0.05 -0.05 -0.02 0.01 0.01 0.01 -0.03 -0.01 -0.03 27 1 0.46 0.07 0.07 -0.05 0.02 -0.01 0.10 -0.12 0.08 28 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.02 29 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 30 1 -0.16 -0.12 -0.11 -0.04 -0.01 -0.03 -0.02 -0.04 -0.01 31 1 -0.01 0.00 -0.01 0.00 -0.03 -0.02 0.13 0.08 0.11 32 1 -0.05 -0.12 0.13 -0.05 -0.10 0.05 0.05 0.11 -0.02 33 1 0.08 0.11 -0.09 0.03 0.05 -0.02 -0.05 -0.12 0.05 34 8 -0.01 0.02 0.03 -0.01 0.01 0.03 0.00 -0.01 -0.03 35 1 0.15 -0.15 -0.18 0.15 -0.15 -0.18 -0.16 0.16 0.19 36 8 0.03 -0.03 -0.02 0.01 0.03 0.03 0.08 0.00 0.02 37 6 0.01 0.05 0.04 -0.05 -0.06 -0.06 -0.06 -0.01 -0.02 38 1 -0.14 0.02 -0.05 0.25 -0.03 0.09 0.19 -0.01 0.05 39 1 -0.16 -0.01 0.01 0.28 0.03 0.00 0.19 0.03 0.02 40 1 0.22 -0.15 -0.10 -0.38 0.26 0.17 -0.25 0.18 0.11 41 1 -0.02 -0.10 -0.09 -0.14 -0.11 -0.12 -0.32 -0.37 -0.37 42 1 -0.16 0.08 0.02 0.02 0.00 -0.02 0.18 0.00 0.04 43 1 0.28 -0.08 -0.01 0.26 -0.08 -0.03 -0.20 0.06 0.02 44 1 -0.21 0.09 0.02 -0.46 0.14 -0.01 0.20 -0.06 0.01 73 74 75 A A A Frequencies -- 1253.1102 1258.0578 1267.0682 Red. masses -- 1.5085 1.4891 1.6942 Frc consts -- 1.3957 1.3886 1.6025 IR Inten -- 15.2427 7.3320 6.2804 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 -0.01 0.01 0.01 0.01 0.01 0.00 2 6 0.15 -0.07 0.02 -0.02 0.01 0.01 0.08 -0.03 -0.02 3 6 -0.01 0.04 0.03 0.00 -0.01 -0.01 -0.01 0.02 0.01 4 6 -0.03 0.03 0.02 0.01 0.00 0.00 -0.01 0.02 0.02 5 6 0.03 0.01 0.01 0.01 -0.01 0.00 0.03 0.00 0.00 6 6 -0.04 -0.02 -0.02 0.01 -0.01 0.00 -0.02 -0.02 -0.02 7 6 0.02 -0.02 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.01 8 6 -0.02 0.00 0.03 -0.03 -0.04 -0.01 0.00 0.06 0.01 9 6 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.04 0.00 -0.02 10 6 -0.04 0.04 -0.01 0.02 0.02 -0.03 -0.03 -0.06 0.04 11 1 0.04 0.01 -0.14 -0.05 0.02 0.08 -0.02 0.17 0.08 12 7 0.02 -0.01 0.01 0.00 0.00 0.06 -0.01 -0.03 -0.09 13 6 -0.03 0.01 -0.01 -0.04 0.00 -0.05 0.03 0.03 0.05 14 6 0.02 0.00 -0.01 0.03 0.01 0.01 -0.04 -0.02 0.00 15 1 0.15 0.12 -0.04 0.19 0.14 -0.08 -0.09 -0.06 0.03 16 1 -0.17 -0.13 0.10 -0.24 -0.19 0.17 0.24 0.19 -0.17 17 1 0.08 0.03 0.02 0.10 0.05 0.03 -0.12 -0.16 -0.17 18 1 -0.03 0.00 0.06 -0.04 -0.02 0.07 0.07 0.07 0.07 19 6 -0.01 0.01 -0.01 0.00 0.00 -0.04 0.01 0.01 0.05 20 1 0.04 0.02 0.01 0.07 0.09 0.05 -0.06 -0.11 -0.06 21 1 -0.03 -0.03 0.01 0.00 0.00 0.09 0.01 0.00 -0.12 22 1 0.02 -0.02 0.01 -0.09 -0.09 0.01 0.12 0.12 -0.01 23 6 0.00 -0.01 0.00 0.00 0.04 0.02 -0.01 0.04 0.03 24 6 0.00 0.01 0.00 -0.03 -0.05 0.01 -0.01 -0.05 0.01 25 6 0.00 0.00 0.00 -0.03 0.02 -0.12 -0.03 0.04 -0.07 26 6 0.03 0.01 0.00 0.04 0.04 0.02 -0.02 -0.04 0.02 27 1 -0.17 -0.02 -0.05 -0.18 -0.34 0.19 0.05 0.01 0.01 28 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 29 8 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.01 30 1 0.03 0.02 0.02 -0.16 -0.09 -0.13 -0.14 -0.12 -0.11 31 1 -0.07 -0.03 -0.05 0.51 0.16 0.36 0.36 0.12 0.26 32 1 -0.01 -0.03 0.00 -0.03 -0.07 0.09 0.01 0.01 0.10 33 1 0.03 0.05 -0.03 -0.04 -0.08 0.05 -0.07 -0.16 0.05 34 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 35 1 0.05 -0.05 -0.06 -0.03 0.04 0.04 -0.17 0.17 0.20 36 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 37 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 38 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 39 1 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 40 1 -0.04 0.03 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 41 1 -0.16 -0.10 -0.11 0.05 0.04 0.05 -0.08 -0.03 -0.05 42 1 -0.52 0.12 0.00 0.07 -0.02 0.00 -0.30 0.07 -0.01 43 1 -0.64 0.16 0.01 0.02 0.01 0.01 0.11 -0.06 -0.02 44 1 -0.02 -0.01 0.00 0.14 -0.04 -0.01 -0.31 0.11 0.04 76 77 78 A A A Frequencies -- 1278.9511 1308.1646 1315.2339 Red. masses -- 1.4632 2.0097 1.8333 Frc consts -- 1.4102 2.0263 1.8684 IR Inten -- 18.0310 35.8754 48.9021 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.01 0.08 -0.04 -0.03 0.00 -0.02 -0.01 2 6 -0.04 -0.03 -0.01 -0.08 0.00 -0.01 0.02 0.02 0.03 3 6 -0.02 -0.01 -0.02 -0.01 0.01 0.00 0.02 0.01 0.01 4 6 0.01 0.02 0.02 0.00 -0.02 -0.02 -0.05 0.00 -0.01 5 6 0.04 -0.02 -0.01 -0.04 -0.03 -0.03 -0.05 -0.05 -0.05 6 6 0.01 0.00 0.00 0.03 0.03 0.03 -0.01 -0.04 -0.03 7 6 -0.03 0.03 0.03 0.01 0.04 0.02 -0.02 0.00 0.00 8 6 0.00 0.05 -0.03 0.01 -0.04 0.05 0.09 -0.01 -0.07 9 6 0.00 -0.04 -0.03 0.02 0.00 -0.06 -0.03 -0.01 0.03 10 6 -0.04 0.08 0.03 -0.06 0.07 0.12 0.00 0.04 -0.03 11 1 0.11 -0.23 -0.25 0.24 -0.23 -0.39 0.03 -0.04 -0.08 12 7 0.00 0.03 0.01 0.00 -0.08 -0.08 -0.01 -0.04 0.07 13 6 0.03 -0.04 0.00 -0.01 0.06 0.04 0.00 0.01 -0.04 14 6 0.02 -0.01 0.01 -0.03 0.00 -0.02 -0.04 0.01 0.02 15 1 -0.25 -0.21 0.18 0.16 0.14 -0.12 0.12 0.09 -0.14 16 1 0.15 0.14 -0.13 -0.04 -0.05 0.04 -0.06 -0.06 0.10 17 1 0.06 0.15 0.20 -0.05 -0.18 -0.22 -0.07 -0.14 -0.21 18 1 -0.11 -0.16 -0.31 0.12 0.17 0.26 0.15 0.16 0.27 19 6 -0.01 -0.02 -0.01 0.02 0.02 0.04 0.01 0.01 -0.04 20 1 -0.04 0.01 0.01 0.00 -0.08 -0.05 0.09 0.10 0.05 21 1 0.01 0.02 0.01 0.02 0.02 -0.10 0.01 0.00 0.11 22 1 -0.03 -0.02 -0.01 0.14 0.10 0.00 -0.05 -0.09 0.02 23 6 0.00 0.03 0.02 0.00 0.01 0.02 0.00 0.01 0.00 24 6 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 25 6 -0.01 0.01 -0.02 0.01 -0.02 0.00 -0.02 0.05 -0.01 26 6 -0.04 -0.04 -0.01 0.04 0.06 -0.02 -0.05 -0.10 0.06 27 1 0.33 -0.03 0.12 -0.22 -0.23 0.07 0.27 0.55 -0.25 28 8 0.00 0.02 0.02 -0.01 -0.03 -0.02 0.00 0.03 0.01 29 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 30 1 -0.06 -0.07 -0.05 -0.02 -0.02 0.00 0.00 -0.03 -0.02 31 1 0.18 0.07 0.14 0.00 0.00 -0.01 0.09 0.05 0.09 32 1 0.01 0.03 0.03 -0.03 -0.06 0.03 0.07 0.16 -0.05 33 1 -0.05 -0.13 0.04 -0.01 -0.01 0.02 -0.05 -0.11 0.03 34 8 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 35 1 0.13 -0.12 -0.15 0.00 0.01 0.00 -0.02 0.03 0.02 36 8 -0.02 0.01 0.00 0.03 0.01 0.02 0.06 0.01 0.02 37 6 0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.04 0.00 0.00 38 1 0.00 0.00 0.01 0.07 0.00 0.02 0.09 0.00 0.03 39 1 0.00 0.00 0.00 0.07 0.00 0.01 0.09 0.01 0.01 40 1 -0.02 0.01 0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 41 1 0.06 0.06 0.06 0.16 0.12 0.14 0.12 0.16 0.16 42 1 0.06 -0.03 0.00 0.28 -0.05 0.03 0.10 0.00 0.03 43 1 -0.35 0.11 0.02 -0.21 0.04 -0.01 -0.14 0.05 0.00 44 1 0.03 -0.02 -0.02 -0.15 0.03 -0.02 0.01 -0.02 -0.01 79 80 81 A A A Frequencies -- 1325.5071 1335.4971 1344.6682 Red. masses -- 1.9200 1.8658 1.7967 Frc consts -- 1.9876 1.9606 1.9141 IR Inten -- 120.9882 58.9631 17.2824 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 2 6 -0.03 -0.01 -0.01 -0.06 0.03 0.01 0.02 0.01 0.01 3 6 -0.03 -0.04 -0.05 0.00 -0.05 -0.04 -0.01 -0.03 -0.03 4 6 0.06 0.01 0.03 0.05 -0.02 0.00 0.01 0.03 0.03 5 6 0.10 0.06 0.07 0.06 0.09 0.09 0.07 -0.01 0.00 6 6 -0.01 0.03 0.02 0.01 0.03 0.02 -0.03 -0.03 -0.02 7 6 -0.04 0.04 0.03 -0.02 0.02 0.02 -0.07 0.05 0.03 8 6 0.04 -0.01 0.01 0.03 -0.02 -0.04 0.12 -0.09 -0.03 9 6 -0.01 -0.01 0.01 -0.02 0.00 -0.01 -0.01 0.03 0.02 10 6 0.00 0.05 -0.03 -0.01 0.01 0.05 0.00 -0.03 0.01 11 1 0.00 -0.05 -0.02 0.09 -0.10 -0.12 -0.04 0.00 0.08 12 7 -0.03 -0.06 0.09 0.01 0.01 -0.06 0.02 0.01 -0.07 13 6 0.03 0.00 -0.05 -0.02 0.02 0.02 -0.04 0.01 0.03 14 6 -0.04 0.02 0.00 0.01 -0.02 0.01 0.00 0.01 -0.01 15 1 -0.14 -0.12 -0.04 0.20 0.16 -0.07 0.21 0.16 -0.14 16 1 0.19 0.15 -0.08 -0.15 -0.12 0.09 -0.30 -0.25 0.22 17 1 -0.20 -0.27 -0.35 0.12 0.12 0.14 0.08 0.09 0.12 18 1 0.29 0.27 0.36 -0.14 -0.11 -0.11 -0.04 0.00 0.02 19 6 0.02 0.02 -0.05 -0.01 0.00 0.03 -0.01 0.00 0.03 20 1 0.09 0.12 0.06 -0.04 -0.07 -0.03 -0.03 -0.08 -0.04 21 1 0.02 0.02 0.15 0.00 0.00 -0.09 -0.01 -0.02 -0.11 22 1 -0.07 -0.11 0.03 0.05 0.07 -0.01 0.05 0.07 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 24 6 -0.01 0.01 -0.01 0.01 -0.03 -0.01 0.02 0.02 0.02 25 6 0.01 -0.02 0.02 -0.03 0.06 -0.02 0.02 -0.03 0.02 26 6 -0.02 0.02 -0.03 0.02 -0.06 0.08 -0.08 0.02 -0.06 27 1 0.09 -0.13 0.10 -0.27 0.50 -0.38 0.59 -0.15 0.28 28 8 0.00 -0.02 0.00 0.01 -0.04 -0.04 0.00 0.04 0.04 29 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 30 1 0.01 0.02 0.01 0.04 0.00 0.02 -0.11 -0.08 -0.08 31 1 -0.03 0.00 -0.02 0.09 0.07 0.09 -0.10 -0.09 -0.10 32 1 -0.01 -0.02 -0.01 0.05 0.11 -0.02 0.02 0.05 -0.01 33 1 0.01 0.03 0.00 -0.03 -0.07 0.04 -0.04 -0.09 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 35 1 0.00 0.01 0.00 0.03 -0.02 -0.03 -0.11 0.10 0.12 36 8 -0.09 -0.02 -0.03 -0.07 -0.02 -0.03 -0.03 0.00 -0.01 37 6 0.06 -0.01 0.00 0.05 0.00 0.01 0.01 -0.01 0.00 38 1 -0.14 0.00 -0.03 -0.13 0.00 -0.04 -0.04 0.00 0.00 39 1 -0.14 -0.01 -0.02 -0.13 -0.01 -0.01 -0.04 0.01 -0.01 40 1 0.02 0.02 0.02 0.04 0.00 0.00 -0.02 0.03 0.02 41 1 -0.19 -0.23 -0.23 -0.14 -0.20 -0.20 -0.06 -0.04 -0.04 42 1 -0.04 -0.05 -0.05 0.04 -0.06 -0.05 0.03 -0.04 -0.02 43 1 -0.07 0.02 0.01 0.03 0.00 -0.01 -0.01 0.01 0.00 44 1 0.05 -0.02 -0.03 0.00 -0.01 -0.01 -0.09 0.03 0.02 82 83 84 A A A Frequencies -- 1353.2067 1371.5418 1373.9465 Red. masses -- 1.5173 1.5179 1.5078 Frc consts -- 1.6370 1.6824 1.6770 IR Inten -- 11.1880 19.2586 6.2916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.06 -0.01 0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.03 3 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 0.00 4 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.01 0.01 5 6 -0.01 0.01 0.01 -0.02 0.02 0.01 0.01 -0.03 -0.02 6 6 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 7 6 0.01 -0.01 0.00 0.01 -0.02 -0.02 0.01 0.02 0.03 8 6 -0.03 0.01 -0.02 0.01 0.03 0.03 0.02 0.01 0.00 9 6 0.01 0.01 0.05 -0.07 -0.02 -0.04 0.04 0.01 0.04 10 6 -0.01 0.01 -0.01 0.08 0.08 -0.03 0.00 0.00 -0.05 11 1 0.04 -0.06 -0.10 -0.34 -0.39 0.52 -0.21 -0.09 0.25 12 7 0.00 0.01 0.03 -0.04 -0.04 -0.09 -0.01 0.01 0.01 13 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.05 14 6 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.08 -0.07 0.06 15 1 -0.01 -0.02 0.01 -0.05 -0.01 0.04 0.38 0.27 -0.24 16 1 0.06 0.06 -0.05 0.06 0.02 0.00 0.34 0.25 -0.20 17 1 0.00 0.00 -0.01 0.05 0.05 0.07 0.20 0.19 0.17 18 1 -0.02 -0.04 -0.04 0.14 0.17 0.22 -0.03 -0.04 -0.04 19 6 0.00 0.00 -0.02 0.03 0.01 0.05 0.00 0.00 -0.01 20 1 0.02 0.03 0.02 -0.09 -0.11 -0.06 -0.01 0.01 0.00 21 1 -0.01 -0.01 0.04 0.02 0.02 -0.12 -0.01 -0.01 0.01 22 1 -0.02 -0.04 0.01 0.01 0.09 -0.01 -0.04 -0.01 -0.01 23 6 -0.06 0.01 -0.02 0.00 0.00 0.01 -0.03 -0.05 0.01 24 6 0.14 0.04 0.09 0.02 0.00 0.01 -0.01 0.00 -0.03 25 6 -0.01 0.00 -0.06 0.00 0.00 -0.01 0.01 -0.01 0.01 26 6 0.03 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 27 1 -0.16 -0.05 0.00 -0.01 -0.04 0.02 -0.05 -0.03 -0.01 28 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 29 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.45 -0.37 -0.32 -0.08 -0.08 -0.05 0.02 0.00 0.02 31 1 -0.21 -0.25 -0.25 0.02 -0.01 0.00 0.03 0.08 0.05 32 1 0.19 0.34 -0.01 0.03 0.12 -0.06 0.09 0.16 -0.03 33 1 -0.11 -0.30 -0.03 -0.05 -0.15 0.04 0.10 0.23 -0.07 34 8 0.00 -0.01 -0.01 0.01 0.01 0.03 0.00 -0.01 -0.02 35 1 -0.07 0.09 0.09 0.19 -0.18 -0.22 -0.12 0.11 0.14 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 40 1 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.01 41 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 42 1 -0.01 0.00 0.00 -0.04 0.01 0.00 0.12 -0.03 0.02 43 1 -0.01 0.01 0.00 -0.07 0.10 0.05 -0.17 0.06 0.03 44 1 0.00 -0.01 0.02 0.20 -0.08 0.00 -0.13 0.05 0.03 85 86 87 A A A Frequencies -- 1379.4043 1386.3484 1394.0041 Red. masses -- 2.1920 1.5319 2.3333 Frc consts -- 2.4574 1.7347 2.6715 IR Inten -- 15.3598 2.9404 22.6362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.03 -0.04 0.00 -0.01 0.16 -0.03 0.01 2 6 0.00 0.06 0.06 0.03 -0.01 -0.01 -0.10 0.07 0.04 3 6 0.13 -0.02 0.01 -0.02 0.00 0.00 0.09 -0.01 0.01 4 6 -0.08 -0.03 -0.04 0.01 0.02 0.02 -0.06 -0.06 -0.07 5 6 -0.03 0.08 0.06 0.01 -0.03 -0.02 -0.01 0.08 0.06 6 6 0.08 -0.09 -0.05 -0.02 0.01 0.00 0.13 -0.04 0.00 7 6 -0.03 -0.06 -0.06 0.01 0.01 0.01 -0.06 -0.05 -0.06 8 6 0.02 0.03 0.03 -0.01 -0.02 0.01 -0.03 -0.01 -0.01 9 6 0.02 -0.01 0.00 0.00 0.07 -0.04 0.03 0.03 0.01 10 6 -0.01 0.05 0.05 0.00 -0.01 0.02 -0.02 -0.05 -0.05 11 1 0.23 -0.29 -0.36 0.08 0.02 -0.10 -0.21 0.25 0.29 12 7 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 13 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.00 -0.01 0.01 14 6 -0.06 -0.05 0.04 0.04 0.03 -0.02 0.03 0.03 -0.02 15 1 0.27 0.20 -0.16 -0.14 -0.10 0.10 -0.16 -0.12 0.10 16 1 0.26 0.18 -0.15 -0.12 -0.09 0.06 -0.11 -0.08 0.06 17 1 0.11 0.07 0.04 -0.08 -0.06 -0.05 -0.04 -0.02 -0.01 18 1 -0.03 -0.04 -0.06 0.00 0.00 0.01 0.03 0.03 0.03 19 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.02 0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.02 21 1 0.02 0.03 0.03 0.00 0.01 0.00 -0.03 -0.04 -0.01 22 1 0.02 0.00 0.00 0.02 0.01 0.00 -0.04 -0.03 0.01 23 6 -0.01 -0.03 0.02 -0.07 -0.13 0.08 -0.02 -0.04 0.01 24 6 -0.02 0.00 -0.02 0.00 0.01 -0.06 -0.01 0.00 -0.01 25 6 0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 26 6 -0.03 0.03 -0.03 0.00 0.01 -0.01 -0.01 0.02 0.01 27 1 0.14 -0.15 0.15 0.02 -0.03 0.02 0.02 0.02 0.02 28 8 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.00 29 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 0.01 -0.07 -0.14 -0.02 0.00 -0.01 0.01 31 1 0.06 0.06 0.05 0.18 0.21 0.15 0.04 0.05 0.03 32 1 0.04 0.08 -0.01 0.30 0.65 -0.17 0.07 0.13 -0.02 33 1 0.06 0.14 -0.03 0.16 0.36 -0.08 0.07 0.16 -0.04 34 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 35 1 -0.04 0.04 0.05 0.06 -0.05 -0.07 -0.04 0.04 0.05 36 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 37 6 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.01 38 1 -0.03 0.00 -0.02 0.01 0.00 0.00 -0.04 0.00 -0.01 39 1 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.04 0.01 0.00 40 1 0.06 -0.04 -0.03 -0.02 0.01 0.01 0.06 -0.04 -0.03 41 1 -0.03 0.02 0.01 -0.03 -0.02 -0.02 0.15 0.13 0.14 42 1 -0.31 0.07 -0.04 0.01 0.00 0.00 -0.07 0.03 -0.01 43 1 0.21 -0.06 -0.04 0.11 -0.01 -0.01 -0.41 0.15 0.06 44 1 0.23 -0.10 -0.04 0.09 -0.04 0.03 -0.49 0.17 0.09 88 89 90 A A A Frequencies -- 1425.7114 1433.5821 1476.3513 Red. masses -- 1.5949 1.4832 4.5265 Frc consts -- 1.9101 1.7959 5.8129 IR Inten -- 9.4040 20.9525 28.5481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.01 0.00 0.02 -0.06 -0.06 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.15 0.14 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.03 -0.06 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.11 -0.02 0.01 5 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.10 0.12 0.08 6 6 0.01 0.01 0.01 0.00 -0.01 0.00 -0.20 -0.17 -0.17 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.27 -0.07 -0.01 8 6 -0.06 0.01 -0.06 0.03 0.00 0.03 -0.08 0.03 -0.01 9 6 0.11 -0.02 0.08 -0.08 0.03 -0.07 0.03 0.01 0.03 10 6 -0.02 0.03 0.02 -0.02 -0.07 0.02 -0.02 0.01 0.01 11 1 0.01 -0.34 -0.07 0.13 0.44 -0.14 0.04 -0.06 -0.08 12 7 0.03 0.01 -0.04 0.05 0.02 0.00 0.00 0.00 0.00 13 6 -0.07 -0.07 -0.04 -0.06 -0.08 -0.06 -0.01 -0.01 -0.01 14 6 0.04 0.04 0.01 -0.02 0.00 0.02 0.01 0.00 0.00 15 1 -0.24 -0.21 0.13 0.03 0.04 0.00 -0.06 0.00 0.12 16 1 -0.07 0.00 0.03 0.18 0.09 -0.02 0.06 -0.02 0.05 17 1 0.21 0.18 0.25 0.25 0.22 0.27 0.05 0.00 0.00 18 1 0.30 0.35 0.29 0.27 0.30 0.23 0.04 0.05 0.01 19 6 -0.02 -0.01 0.02 -0.05 -0.02 0.00 0.01 0.01 0.00 20 1 0.07 -0.04 -0.01 0.19 0.07 0.09 -0.02 -0.06 -0.06 21 1 0.04 0.07 -0.06 0.07 0.13 0.00 -0.02 -0.05 -0.03 22 1 0.10 0.06 -0.01 0.19 0.10 -0.05 -0.07 -0.06 0.04 23 6 -0.02 0.00 -0.02 0.02 0.01 0.02 -0.01 0.00 0.00 24 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 26 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 27 1 0.00 0.09 -0.05 -0.01 -0.04 0.02 0.11 -0.08 0.08 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.05 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 1 0.04 0.05 0.01 -0.03 -0.05 -0.01 0.00 -0.01 0.01 31 1 -0.01 0.02 0.01 0.02 -0.02 0.00 0.03 -0.01 0.00 32 1 0.01 -0.10 0.11 -0.01 0.08 -0.08 0.00 -0.02 0.01 33 1 0.06 0.20 -0.05 -0.06 -0.17 0.05 0.03 0.06 -0.03 34 8 -0.01 -0.01 -0.03 0.01 0.01 0.03 0.00 -0.01 -0.01 35 1 -0.21 0.21 0.24 0.17 -0.17 -0.19 -0.05 0.05 0.06 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.02 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.07 39 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.00 40 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 41 1 0.00 0.02 0.02 0.00 -0.01 -0.01 -0.05 -0.18 -0.16 42 1 -0.03 0.01 0.00 0.01 0.00 0.00 0.55 -0.16 -0.01 43 1 0.06 -0.03 -0.02 0.03 -0.05 -0.02 -0.10 0.24 0.05 44 1 0.07 -0.02 -0.02 -0.10 0.04 0.00 -0.27 0.03 0.17 91 92 93 A A A Frequencies -- 1488.1651 1493.9470 1498.4008 Red. masses -- 1.1942 1.0978 1.2138 Frc consts -- 1.5582 1.4435 1.6057 IR Inten -- 0.1793 10.0878 21.7981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.00 0.01 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.04 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 9 6 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 -0.11 0.08 -0.01 -0.01 0.01 0.01 0.00 -0.01 12 7 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.02 0.02 16 1 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 17 1 -0.20 -0.01 -0.03 -0.02 0.01 0.00 0.01 0.00 0.00 18 1 -0.13 -0.17 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 19 6 -0.07 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.37 0.31 0.35 0.01 0.01 0.01 -0.01 0.00 0.00 21 1 0.19 0.36 0.02 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.38 0.38 -0.23 0.01 0.01 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.04 0.07 -0.03 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 0.01 0.00 0.00 0.00 0.04 -0.03 0.00 -0.01 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.02 -0.02 0.02 -0.48 0.51 0.00 0.01 -0.01 31 1 -0.02 0.01 0.01 0.46 -0.46 -0.24 -0.01 0.01 0.01 32 1 0.00 0.00 0.01 -0.04 -0.03 -0.03 0.00 0.00 -0.01 33 1 0.01 0.02 -0.01 0.03 0.01 -0.04 0.00 -0.01 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 0.02 0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.04 -0.02 38 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.50 0.04 0.14 39 1 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.48 0.21 -0.07 40 1 0.00 0.01 0.00 -0.01 0.01 0.01 -0.37 0.38 0.28 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.12 0.13 42 1 0.03 -0.01 0.00 0.00 0.00 0.00 0.11 0.00 0.03 43 1 -0.05 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 44 1 -0.03 0.01 -0.03 0.00 0.00 -0.01 0.01 -0.01 0.00 94 95 96 A A A Frequencies -- 1510.6732 1512.9253 1519.5406 Red. masses -- 1.1031 1.0874 1.0578 Frc consts -- 1.4833 1.4665 1.4391 IR Inten -- 10.8404 7.0703 11.8006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 7 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.01 0.03 -0.03 -0.01 -0.03 0.01 0.02 0.00 -0.02 12 7 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 14 6 0.00 0.00 0.00 -0.03 -0.01 -0.07 0.01 0.01 0.02 15 1 0.01 -0.01 -0.03 -0.04 0.39 0.53 0.00 -0.09 -0.11 16 1 -0.01 0.02 -0.02 0.45 -0.25 0.40 -0.09 0.06 -0.08 17 1 0.00 0.00 0.00 0.14 -0.09 -0.08 0.09 -0.03 -0.02 18 1 0.01 0.00 0.01 0.04 0.09 -0.15 0.06 0.08 -0.04 19 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.05 -0.02 0.01 20 1 0.05 0.06 0.06 -0.08 0.12 0.10 -0.26 0.37 0.32 21 1 -0.01 -0.03 -0.09 -0.03 -0.06 0.07 -0.23 -0.43 -0.10 22 1 -0.06 0.09 -0.06 0.03 0.10 -0.07 -0.27 0.44 -0.30 23 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 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 1 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 28 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.08 -0.05 0.14 0.06 0.00 0.07 -0.07 0.01 -0.09 33 1 -0.10 0.06 0.13 -0.04 0.05 0.05 0.06 -0.05 -0.08 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 43 1 0.23 0.60 0.21 0.00 -0.01 0.00 -0.01 -0.07 -0.02 44 1 0.01 -0.07 0.65 0.00 0.00 -0.01 -0.01 0.01 -0.06 97 98 99 A A A Frequencies -- 1520.9775 1522.2951 1532.5279 Red. masses -- 1.0485 1.0938 1.0580 Frc consts -- 1.4291 1.4935 1.4640 IR Inten -- 5.1081 3.3394 4.5802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.01 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 -0.02 0.04 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 0.01 -0.05 -0.09 0.01 -0.06 -0.08 16 1 0.00 0.00 0.00 -0.06 0.04 -0.06 -0.09 0.03 -0.06 17 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.12 -0.04 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.08 -0.09 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 20 1 0.00 0.00 0.00 -0.05 0.04 0.03 -0.46 0.11 0.05 21 1 0.00 0.00 0.00 -0.03 -0.06 0.01 -0.04 -0.04 0.66 22 1 0.00 0.00 0.00 -0.03 0.04 -0.03 0.50 -0.07 0.06 23 6 0.00 0.00 0.00 0.00 -0.02 -0.07 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 0.01 -0.03 0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 32 1 -0.01 0.00 -0.01 0.43 0.00 0.52 -0.01 0.00 -0.01 33 1 0.01 0.00 -0.01 -0.36 0.28 0.48 0.00 -0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.04 -0.02 -0.05 0.00 0.00 0.00 36 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.44 0.06 0.20 0.00 0.00 0.01 0.00 0.00 0.01 39 1 -0.44 -0.17 -0.10 -0.02 0.00 0.00 0.00 0.01 0.00 40 1 -0.08 -0.47 0.55 0.00 0.00 0.01 0.01 -0.01 0.00 41 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 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 -0.06 -0.16 -0.05 0.02 0.07 0.03 44 1 0.00 0.00 0.00 -0.01 0.02 -0.17 -0.02 -0.01 0.08 100 101 102 A A A Frequencies -- 1534.6711 1552.0456 1559.8131 Red. masses -- 1.0667 1.0876 2.9369 Frc consts -- 1.4802 1.5436 4.2101 IR Inten -- 47.1440 0.5486 104.5605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.17 -0.01 0.04 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.15 0.08 0.04 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.13 -0.12 5 6 0.02 0.01 0.01 0.00 0.00 0.00 0.18 0.07 0.09 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 0.06 0.04 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.07 -0.07 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.03 0.01 -0.03 0.02 -0.02 -0.03 12 7 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.00 -0.06 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.08 0.12 0.01 0.00 -0.01 16 1 0.00 0.00 0.00 0.12 -0.05 0.08 0.01 0.01 -0.01 17 1 0.00 0.00 0.00 -0.50 0.32 0.27 0.00 -0.01 -0.01 18 1 0.00 0.00 0.00 -0.13 -0.31 0.55 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.22 0.04 0.01 0.01 0.00 0.00 21 1 0.00 0.00 -0.01 -0.09 -0.16 0.12 0.00 0.00 -0.02 22 1 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 29 8 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 0.01 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.02 33 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 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 0.01 0.00 0.01 -0.01 -0.01 36 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.02 37 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 -0.03 0.02 0.02 38 1 0.02 0.16 0.65 0.00 0.00 0.00 0.22 -0.06 -0.23 39 1 0.09 0.64 0.06 0.00 -0.01 0.00 0.20 -0.25 0.02 40 1 0.20 -0.24 -0.15 0.00 0.00 0.00 0.12 -0.12 -0.11 41 1 0.02 0.00 0.01 0.00 0.00 0.00 0.39 0.27 0.32 42 1 0.04 -0.01 0.01 0.00 0.00 0.00 0.48 -0.03 0.11 43 1 0.00 0.00 0.00 0.02 0.01 0.00 0.01 -0.04 -0.02 44 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.05 103 104 105 A A A Frequencies -- 1645.7500 1682.7703 1830.2260 Red. masses -- 9.6493 7.8901 12.0792 Frc consts -- 15.3983 13.1639 23.8395 IR Inten -- 16.9069 42.4763 156.6239 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 2 6 -0.07 0.34 0.30 0.22 0.01 0.08 0.00 0.00 0.00 3 6 0.09 -0.12 -0.08 -0.32 0.03 -0.05 0.00 0.00 0.00 4 6 0.03 0.16 0.14 0.24 0.09 0.13 0.00 0.00 0.00 5 6 0.20 -0.29 -0.19 -0.29 0.03 -0.04 0.00 0.01 0.01 6 6 -0.17 0.25 0.15 0.41 -0.05 0.04 -0.01 -0.01 -0.01 7 6 -0.05 -0.34 -0.31 -0.28 -0.12 -0.16 0.01 0.00 0.00 8 6 0.00 0.05 0.05 0.02 0.01 0.02 0.00 -0.01 0.01 9 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 -0.04 -0.05 0.01 -0.02 -0.02 0.00 0.01 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 25 6 0.01 0.00 0.00 0.01 0.00 0.00 0.70 0.35 -0.13 26 6 0.02 -0.01 0.00 -0.01 0.02 0.01 -0.03 -0.02 0.01 27 1 -0.03 -0.01 -0.02 -0.02 0.04 0.00 0.02 -0.02 0.02 28 8 0.01 -0.02 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 29 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.46 -0.23 0.09 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.05 -0.07 31 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.24 0.03 0.10 32 1 0.02 0.00 0.03 0.01 -0.01 0.01 0.04 0.04 0.01 33 1 -0.02 0.00 0.03 0.00 0.01 0.00 -0.01 0.04 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.03 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 36 8 -0.02 0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 37 6 -0.01 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 38 1 0.03 -0.01 -0.01 -0.12 0.01 0.07 0.00 0.00 0.00 39 1 0.03 -0.02 -0.01 -0.11 0.09 -0.02 0.00 0.00 0.00 40 1 -0.06 0.03 0.01 -0.03 0.06 0.05 0.00 0.00 0.00 41 1 -0.20 -0.04 -0.08 -0.14 -0.26 -0.25 0.00 0.00 0.00 42 1 -0.05 -0.09 -0.11 0.39 -0.10 0.01 0.00 0.00 0.00 43 1 -0.17 -0.08 -0.05 -0.06 -0.04 -0.02 0.00 0.00 0.00 44 1 -0.22 0.05 -0.17 -0.02 0.01 -0.05 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 2921.1166 2936.3899 2993.1515 Red. masses -- 1.0644 1.0822 1.0701 Frc consts -- 5.3513 5.4976 5.6485 IR Inten -- 83.9662 99.8747 85.4666 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 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.00 0.01 -0.07 0.01 -0.04 0.00 0.00 0.00 11 1 -0.22 0.02 -0.14 0.79 -0.09 0.53 0.05 -0.01 0.04 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.03 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.05 17 1 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.01 0.16 -0.14 18 1 -0.03 0.02 -0.01 -0.06 0.05 0.00 0.75 -0.60 -0.10 19 6 -0.06 0.03 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 20 1 -0.01 0.09 -0.09 0.00 0.02 -0.02 0.00 -0.01 0.02 21 1 0.80 -0.50 0.02 0.23 -0.13 0.00 0.06 -0.02 0.01 22 1 -0.03 0.08 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 0.01 0.00 0.00 -0.03 0.00 -0.02 -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 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 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 1 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 0.03 -0.07 0.00 0.01 -0.04 44 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 109 110 111 A A A Frequencies -- 3022.1185 3024.4552 3040.7029 Red. masses -- 1.0355 1.0689 1.0701 Frc consts -- 5.5724 5.7605 5.8294 IR Inten -- 69.9922 32.8182 43.0117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 0.07 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.06 0.01 -0.04 0.03 0.00 0.02 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 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 -0.03 0.02 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.06 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 -0.08 0.05 0.07 31 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.05 -0.07 32 1 0.00 0.00 0.00 -0.05 0.03 0.03 -0.19 0.13 0.12 33 1 0.00 0.00 0.00 0.08 -0.02 0.06 0.73 -0.16 0.57 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.04 0.66 -0.18 0.00 -0.08 0.02 0.00 0.00 0.00 39 1 -0.09 -0.07 0.64 0.01 0.01 -0.08 0.00 0.00 0.00 40 1 -0.21 -0.13 -0.14 0.03 0.02 0.02 0.00 0.00 0.00 41 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 43 1 0.01 0.04 -0.10 0.04 0.34 -0.88 -0.01 -0.04 0.10 44 1 -0.01 -0.03 0.00 -0.08 -0.25 0.01 0.01 0.04 0.00 112 113 114 A A A Frequencies -- 3052.4736 3058.8373 3068.4907 Red. masses -- 1.0900 1.0636 1.0651 Frc consts -- 5.9840 5.8632 5.9086 IR Inten -- 31.7525 8.2767 33.5458 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.07 0.05 0.00 0.00 0.00 0.00 0.01 -0.01 14 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.05 15 1 0.18 -0.15 0.10 0.00 0.00 0.00 0.31 -0.26 0.17 16 1 -0.03 0.11 0.08 0.00 0.00 0.00 -0.14 0.51 0.42 17 1 0.05 0.68 -0.64 0.00 0.01 0.00 -0.01 -0.14 0.12 18 1 -0.15 0.10 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 20 1 0.00 -0.03 0.04 0.00 0.00 0.01 0.02 0.24 -0.29 21 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.07 0.04 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.19 0.33 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.04 0.05 0.02 0.00 0.00 0.00 25 6 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 0.01 27 1 0.00 -0.01 -0.01 -0.02 0.03 0.05 0.03 -0.04 -0.07 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 0.64 -0.42 -0.49 0.01 0.00 0.00 31 1 0.00 0.00 0.00 -0.11 -0.21 0.29 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.09 0.06 0.07 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.09 -0.02 0.07 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 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 1 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 -0.01 0.03 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 0.00 115 116 117 A A A Frequencies -- 3069.8987 3078.5011 3079.7171 Red. masses -- 1.0672 1.0922 1.1065 Frc consts -- 5.9256 6.0984 6.1833 IR Inten -- 28.6342 36.6296 45.1976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.08 -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 0.00 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 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.20 0.17 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.33 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.13 -0.12 0.00 -0.01 0.01 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 6 0.01 -0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.03 0.36 -0.43 -0.01 -0.08 0.09 0.00 0.00 0.00 21 1 -0.10 0.06 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 22 1 -0.05 0.29 0.51 0.01 -0.04 -0.07 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 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 1 -0.02 0.03 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 0.02 -0.02 -0.02 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.01 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.07 38 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.67 0.16 39 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.09 -0.05 0.71 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 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 0.01 0.01 0.00 0.00 0.00 43 1 0.00 -0.02 0.05 -0.01 -0.07 0.23 0.00 0.00 0.01 44 1 -0.03 -0.10 -0.01 -0.28 -0.91 -0.05 -0.01 -0.02 0.00 118 119 120 A A A Frequencies -- 3093.6049 3113.0898 3113.9234 Red. masses -- 1.0847 1.1036 1.1040 Frc consts -- 6.1162 6.3015 6.3071 IR Inten -- 18.4832 30.0027 17.9412 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 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.07 0.00 15 1 0.10 -0.08 0.06 -0.03 0.02 -0.02 0.54 -0.45 0.33 16 1 -0.01 0.03 0.02 -0.01 0.02 0.02 0.10 -0.41 -0.35 17 1 0.00 -0.02 0.02 0.00 -0.01 0.02 -0.01 -0.08 0.08 18 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.07 -0.05 -0.01 19 6 0.00 0.00 0.00 0.01 0.01 -0.09 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 -0.02 -0.47 0.53 0.00 -0.03 0.03 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.07 0.36 0.59 0.00 0.02 0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.02 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 27 1 -0.27 0.51 0.80 0.00 0.00 0.01 0.02 -0.05 -0.07 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.03 -0.05 32 1 0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.15 0.11 0.11 33 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 -0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 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 1 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 0.00 0.00 0.00 0.01 44 1 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 121 122 123 A A A Frequencies -- 3115.4407 3129.8640 3158.5463 Red. masses -- 1.0938 1.0999 1.0992 Frc consts -- 6.2547 6.3481 6.4613 IR Inten -- 29.2431 13.9096 26.2539 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.13 -0.11 0.08 -0.01 0.01 -0.01 0.00 0.00 0.00 16 1 0.02 -0.10 -0.08 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.07 0.04 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 24 6 0.01 0.01 -0.02 0.04 0.03 -0.07 0.00 0.00 0.00 25 6 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 1 0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 0.01 0.01 -0.27 0.19 0.20 0.00 0.00 0.00 31 1 -0.08 -0.19 0.25 -0.23 -0.51 0.66 0.00 0.00 0.00 32 1 0.61 -0.43 -0.46 -0.22 0.16 0.16 0.00 0.00 0.00 33 1 0.19 -0.04 0.16 -0.04 0.01 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.05 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.06 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.19 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.42 0.47 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 43 1 0.00 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3181.9516 3220.9953 3719.8871 Red. masses -- 1.0889 1.0905 1.0659 Frc consts -- 6.4958 6.6660 8.6900 IR Inten -- 14.5162 15.2715 10.2834 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 0.01 0.06 0.06 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.07 0.05 0.02 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 0.00 0.00 0.00 -0.05 0.00 -0.04 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.78 -0.03 0.62 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 39 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 40 1 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 41 1 -0.16 0.12 0.06 0.77 -0.53 -0.29 0.00 0.00 0.00 42 1 -0.07 -0.71 -0.66 -0.02 -0.15 -0.14 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 -0.01 -0.01 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 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 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: 315.14706 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4223.991691 7268.134972 9157.667505 X 0.999977 -0.005872 -0.003376 Y 0.005864 0.999980 -0.002460 Z 0.003390 0.002440 0.999991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02051 0.01192 0.00946 Rotational constants (GHZ): 0.42726 0.24831 0.19707 Zero-point vibrational energy 969627.0 (Joules/Mol) 231.74641 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.92 82.86 117.61 140.57 180.71 (Kelvin) 238.29 264.85 274.28 294.54 335.28 354.77 359.82 392.95 419.73 427.11 441.13 453.30 470.20 497.81 508.37 539.05 560.29 578.51 606.72 635.16 677.51 690.34 757.03 792.89 815.33 831.07 859.52 880.06 905.34 920.29 949.24 1001.37 1018.13 1061.99 1116.00 1135.00 1159.44 1205.14 1225.00 1271.11 1290.07 1307.15 1347.65 1378.20 1400.01 1411.48 1448.31 1452.35 1473.58 1506.56 1520.84 1547.51 1571.82 1586.03 1592.44 1631.03 1647.87 1665.02 1673.51 1690.80 1705.43 1719.70 1721.89 1745.43 1750.12 1758.32 1772.26 1802.94 1810.06 1823.03 1840.12 1882.15 1892.33 1907.11 1921.48 1934.68 1946.96 1973.34 1976.80 1984.65 1994.64 2005.66 2051.28 2062.60 2124.14 2141.14 2149.45 2155.86 2173.52 2176.76 2186.28 2188.34 2190.24 2204.96 2208.05 2233.04 2244.22 2367.86 2421.13 2633.28 4202.83 4224.80 4306.47 4348.15 4351.51 4374.89 4391.82 4400.98 4414.87 4416.89 4429.27 4431.02 4451.00 4479.04 4480.24 4482.42 4503.17 4544.44 4578.11 4634.29 5352.08 Zero-point correction= 0.369311 (Hartree/Particle) Thermal correction to Energy= 0.388279 Thermal correction to Enthalpy= 0.389224 Thermal correction to Gibbs Free Energy= 0.324160 Sum of electronic and zero-point Energies= -1053.782886 Sum of electronic and thermal Energies= -1053.763918 Sum of electronic and thermal Enthalpies= -1053.762974 Sum of electronic and thermal Free Energies= -1053.828037 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.649 78.440 136.937 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.140 Rotational 0.889 2.981 33.996 Vibrational 241.872 72.479 59.801 Vibration 1 0.595 1.978 4.846 Vibration 2 0.596 1.974 4.538 Vibration 3 0.600 1.962 3.849 Vibration 4 0.603 1.951 3.500 Vibration 5 0.611 1.927 3.012 Vibration 6 0.624 1.885 2.485 Vibration 7 0.631 1.862 2.287 Vibration 8 0.634 1.853 2.222 Vibration 9 0.640 1.833 2.090 Vibration 10 0.654 1.790 1.855 Vibration 11 0.661 1.768 1.755 Vibration 12 0.663 1.763 1.730 Vibration 13 0.676 1.723 1.576 Vibration 14 0.687 1.689 1.464 Vibration 15 0.691 1.680 1.435 Vibration 16 0.697 1.661 1.381 Vibration 17 0.702 1.645 1.336 Vibration 18 0.710 1.622 1.276 Vibration 19 0.724 1.583 1.184 Vibration 20 0.730 1.568 1.151 Vibration 21 0.746 1.524 1.061 Vibration 22 0.757 1.493 1.002 Vibration 23 0.768 1.466 0.955 Vibration 24 0.784 1.423 0.886 Vibration 25 0.801 1.380 0.822 Vibration 26 0.828 1.315 0.735 Vibration 27 0.836 1.295 0.711 Vibration 28 0.881 1.192 0.596 Vibration 29 0.906 1.137 0.542 Vibration 30 0.923 1.103 0.511 Vibration 31 0.934 1.080 0.490 Vibration 32 0.955 1.037 0.454 Vibration 33 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.788603-149 -149.103142 -343.322672 Total V=0 0.586072D+21 20.767951 47.819974 Vib (Bot) 0.597477-164 -164.223679 -378.138995 Vib (Bot) 1 0.419398D+01 0.622627 1.433651 Vib (Bot) 2 0.358684D+01 0.554712 1.277272 Vib (Bot) 3 0.251868D+01 0.401173 0.923736 Vib (Bot) 4 0.210154D+01 0.322537 0.742668 Vib (Bot) 5 0.162486D+01 0.210815 0.485420 Vib (Bot) 6 0.121852D+01 0.085832 0.197637 Vib (Bot) 7 0.108957D+01 0.037256 0.085786 Vib (Bot) 8 0.104964D+01 0.021041 0.048448 Vib (Bot) 9 0.972253D+00 -0.012221 -0.028139 Vib (Bot) 10 0.844084D+00 -0.073614 -0.169503 Vib (Bot) 11 0.792796D+00 -0.100839 -0.232189 Vib (Bot) 12 0.780378D+00 -0.107695 -0.247977 Vib (Bot) 13 0.706490D+00 -0.150894 -0.347446 Vib (Bot) 14 0.654906D+00 -0.183821 -0.423263 Vib (Bot) 15 0.641770D+00 -0.192621 -0.443526 Vib (Bot) 16 0.617944D+00 -0.209051 -0.481358 Vib (Bot) 17 0.598416D+00 -0.222997 -0.513470 Vib (Bot) 18 0.572853D+00 -0.241956 -0.557125 Vib (Bot) 19 0.534623D+00 -0.271953 -0.626194 Vib (Bot) 20 0.521038D+00 -0.283131 -0.651933 Vib (Bot) 21 0.484382D+00 -0.314812 -0.724882 Vib (Bot) 22 0.461212D+00 -0.336099 -0.773897 Vib (Bot) 23 0.442607D+00 -0.353982 -0.815073 Vib (Bot) 24 0.415855D+00 -0.381058 -0.877418 Vib (Bot) 25 0.391137D+00 -0.407671 -0.938697 Vib (Bot) 26 0.357933D+00 -0.446198 -1.027410 Vib (Bot) 27 0.348623D+00 -0.457644 -1.053765 Vib (Bot) 28 0.305038D+00 -0.515646 -1.187320 Vib (Bot) 29 0.284470D+00 -0.545963 -1.257126 Vib (Bot) 30 0.272481D+00 -0.564663 -1.300186 Vib (Bot) 31 0.264438D+00 -0.577677 -1.330150 Vib (Bot) 32 0.250621D+00 -0.600982 -1.383813 Vib (Bot) 33 0.241181D+00 -0.617657 -1.422207 Vib (V=0) 0.444031D+06 5.647414 13.003651 Vib (V=0) 1 0.472368D+01 0.674281 1.552589 Vib (V=0) 2 0.412152D+01 0.615058 1.416222 Vib (V=0) 3 0.306783D+01 0.486832 1.120971 Vib (V=0) 4 0.266020D+01 0.424914 0.978400 Vib (V=0) 5 0.220005D+01 0.342432 0.788479 Vib (V=0) 6 0.181711D+01 0.259382 0.597250 Vib (V=0) 7 0.169882D+01 0.230147 0.529934 Vib (V=0) 8 0.166265D+01 0.220800 0.508410 Vib (V=0) 9 0.159329D+01 0.202294 0.465799 Vib (V=0) 10 0.148106D+01 0.170573 0.392758 Vib (V=0) 11 0.143730D+01 0.157547 0.362764 Vib (V=0) 12 0.142682D+01 0.154368 0.355446 Vib (V=0) 13 0.136552D+01 0.135299 0.311537 Vib (V=0) 14 0.132396D+01 0.121873 0.280624 Vib (V=0) 15 0.131355D+01 0.118448 0.272736 Vib (V=0) 16 0.129489D+01 0.112234 0.258428 Vib (V=0) 17 0.127981D+01 0.107145 0.246710 Vib (V=0) 18 0.126037D+01 0.100498 0.231405 Vib (V=0) 19 0.123200D+01 0.090610 0.208637 Vib (V=0) 20 0.122214D+01 0.087119 0.200600 Vib (V=0) 21 0.119615D+01 0.077786 0.179109 Vib (V=0) 22 0.118023D+01 0.071968 0.165712 Vib (V=0) 23 0.116776D+01 0.067353 0.155086 Vib (V=0) 24 0.115034D+01 0.060824 0.140053 Vib (V=0) 25 0.113481D+01 0.054925 0.126468 Vib (V=0) 26 0.111491D+01 0.047240 0.108775 Vib (V=0) 27 0.110954D+01 0.045143 0.103945 Vib (V=0) 28 0.108570D+01 0.035711 0.082228 Vib (V=0) 29 0.107526D+01 0.031513 0.072562 Vib (V=0) 30 0.106943D+01 0.029151 0.067122 Vib (V=0) 31 0.106562D+01 0.027603 0.063558 Vib (V=0) 32 0.105930D+01 0.025017 0.057604 Vib (V=0) 33 0.105513D+01 0.023306 0.053663 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.219900D+09 8.342225 19.208683 Rotational 0.600222D+07 6.778312 15.607640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007453 0.000000360 0.000006117 2 6 0.000000307 0.000000223 0.000009209 3 6 -0.000007640 0.000000252 0.000009324 4 6 -0.000015737 0.000002166 -0.000004170 5 6 0.000009760 0.000003677 -0.000015991 6 6 -0.000018341 0.000005276 -0.000000558 7 6 0.000014490 0.000009075 0.000000502 8 6 -0.000003842 -0.000000925 0.000022846 9 6 0.000019953 -0.000000405 -0.000001915 10 6 -0.000020494 -0.000028824 0.000003839 11 1 0.000003209 0.000001161 -0.000002111 12 7 -0.000002575 0.000016379 -0.000020481 13 6 0.000011205 -0.000004876 0.000000017 14 6 0.000006757 0.000005705 -0.000001421 15 1 0.000000302 -0.000002203 0.000001678 16 1 -0.000000803 -0.000002428 -0.000000471 17 1 0.000002101 -0.000002059 0.000002661 18 1 0.000001536 -0.000004833 -0.000000200 19 6 0.000000328 0.000007591 0.000022672 20 1 0.000004756 -0.000004147 0.000000517 21 1 0.000001207 -0.000004017 -0.000002752 22 1 0.000003140 -0.000001149 0.000000069 23 6 -0.000014189 -0.000005485 -0.000001500 24 6 0.000012679 -0.000016665 -0.000002101 25 6 -0.000007959 0.000004864 0.000004941 26 6 -0.000002097 -0.000000459 -0.000045590 27 1 -0.000002223 0.000001581 0.000002667 28 8 0.000021089 -0.000009507 0.000020589 29 8 -0.000004858 -0.000002104 -0.000003516 30 1 -0.000007750 0.000001112 0.000001269 31 1 -0.000004865 0.000000551 -0.000004836 32 1 0.000000345 -0.000002415 -0.000001396 33 1 0.000001778 0.000000979 -0.000001916 34 8 -0.000002294 0.000007424 -0.000014533 35 1 -0.000000118 -0.000004705 0.000006909 36 8 -0.000003126 -0.000002794 0.000005613 37 6 0.000000636 0.000007405 -0.000003370 38 1 -0.000002974 0.000003071 0.000003081 39 1 -0.000003452 0.000005310 -0.000000019 40 1 -0.000002135 0.000005017 0.000002713 41 1 0.000000873 0.000003789 0.000001923 42 1 -0.000000047 0.000002527 -0.000000482 43 1 0.000000016 0.000002573 -0.000001158 44 1 0.000003598 0.000001930 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045590 RMS 0.000008742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021939 RMS 0.000003360 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 --- 0.00208 0.00298 0.00338 0.00373 0.00410 Eigenvalues --- 0.00494 0.00601 0.00653 0.01093 0.01375 Eigenvalues --- 0.01450 0.01497 0.01750 0.01797 0.01847 Eigenvalues --- 0.02009 0.02081 0.02279 0.02613 0.02738 Eigenvalues --- 0.02818 0.03132 0.03497 0.03759 0.03995 Eigenvalues --- 0.04062 0.04090 0.04154 0.04295 0.04565 Eigenvalues --- 0.04671 0.04834 0.04935 0.05186 0.05400 Eigenvalues --- 0.06041 0.06181 0.06335 0.06454 0.06509 Eigenvalues --- 0.06520 0.06748 0.07083 0.07398 0.07607 Eigenvalues --- 0.07807 0.07884 0.08061 0.08701 0.09062 Eigenvalues --- 0.09148 0.09278 0.09399 0.10231 0.10344 Eigenvalues --- 0.11319 0.11530 0.12391 0.12714 0.13311 Eigenvalues --- 0.13526 0.13583 0.15119 0.15846 0.16601 Eigenvalues --- 0.16764 0.17249 0.17472 0.17951 0.18346 Eigenvalues --- 0.18500 0.18728 0.18776 0.19103 0.19125 Eigenvalues --- 0.19844 0.20320 0.20911 0.21372 0.21720 Eigenvalues --- 0.23057 0.23564 0.24137 0.24497 0.25457 Eigenvalues --- 0.26355 0.26565 0.27644 0.28239 0.28507 Eigenvalues --- 0.29852 0.30012 0.30099 0.30476 0.31719 Eigenvalues --- 0.32042 0.32415 0.32844 0.32848 0.33135 Eigenvalues --- 0.33293 0.33551 0.33598 0.33728 0.33793 Eigenvalues --- 0.33881 0.33990 0.34050 0.34155 0.34310 Eigenvalues --- 0.34390 0.34559 0.34711 0.34900 0.35788 Eigenvalues --- 0.35909 0.37236 0.37415 0.38276 0.40051 Eigenvalues --- 0.44586 0.45569 0.48535 0.49841 0.53320 Eigenvalues --- 0.87864 Angle between quadratic step and forces= 71.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019207 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86587 0.00000 0.00000 0.00000 0.00000 2.86586 R2 2.93049 0.00001 0.00000 0.00007 0.00007 2.93056 R3 2.07899 0.00000 0.00000 0.00001 0.00001 2.07900 R4 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R5 2.64471 -0.00001 0.00000 -0.00002 -0.00002 2.64469 R6 2.62550 -0.00001 0.00000 -0.00002 -0.00002 2.62548 R7 2.65135 -0.00001 0.00000 -0.00002 -0.00002 2.65133 R8 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R9 2.65796 -0.00001 0.00000 -0.00003 -0.00003 2.65792 R10 2.04935 0.00000 0.00000 0.00001 0.00001 2.04936 R11 2.64378 0.00000 0.00000 0.00000 0.00000 2.64379 R12 2.57445 0.00000 0.00000 0.00002 0.00002 2.57447 R13 2.61623 0.00000 0.00000 -0.00001 -0.00001 2.61622 R14 2.60130 -0.00001 0.00000 -0.00006 -0.00006 2.60124 R15 2.86803 0.00000 0.00000 -0.00001 -0.00001 2.86802 R16 2.90116 0.00001 0.00000 0.00003 0.00003 2.90118 R17 2.95035 0.00000 0.00000 -0.00002 -0.00002 2.95033 R18 2.93755 -0.00001 0.00000 -0.00010 -0.00010 2.93745 R19 2.95380 -0.00001 0.00000 -0.00004 -0.00004 2.95376 R20 2.91226 -0.00001 0.00000 -0.00004 -0.00004 2.91222 R21 2.71603 0.00000 0.00000 0.00003 0.00003 2.71606 R22 2.09093 0.00000 0.00000 0.00001 0.00001 2.09094 R23 2.79065 -0.00002 0.00000 -0.00013 -0.00013 2.79052 R24 2.75886 -0.00001 0.00000 -0.00004 -0.00004 2.75883 R25 2.74032 -0.00002 0.00000 -0.00007 -0.00007 2.74025 R26 2.90800 0.00000 0.00000 0.00001 0.00001 2.90801 R27 2.07385 0.00000 0.00000 0.00000 0.00000 2.07386 R28 2.08173 0.00000 0.00000 0.00001 0.00001 2.08174 R29 2.06760 0.00000 0.00000 0.00000 0.00000 2.06761 R30 2.06985 0.00000 0.00000 0.00001 0.00001 2.06986 R31 2.07104 0.00000 0.00000 0.00001 0.00001 2.07105 R32 2.09624 0.00000 0.00000 0.00002 0.00002 2.09625 R33 2.07095 0.00000 0.00000 0.00000 0.00000 2.07095 R34 2.91428 0.00000 0.00000 -0.00004 -0.00004 2.91424 R35 2.06700 0.00000 0.00000 0.00001 0.00001 2.06700 R36 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 R37 2.87249 0.00000 0.00000 -0.00001 -0.00001 2.87248 R38 2.07455 0.00000 0.00000 0.00002 0.00002 2.07457 R39 2.06618 0.00000 0.00000 0.00001 0.00001 2.06619 R40 2.92585 0.00000 0.00000 -0.00001 -0.00001 2.92583 R41 2.28990 0.00000 0.00000 -0.00001 -0.00001 2.28989 R42 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R43 2.74337 0.00002 0.00000 0.00015 0.00015 2.74352 R44 1.83579 -0.00001 0.00000 -0.00002 -0.00002 1.83577 R45 2.67848 0.00000 0.00000 0.00000 0.00000 2.67848 R46 2.07605 0.00000 0.00000 0.00000 0.00000 2.07606 R47 2.07563 0.00000 0.00000 0.00000 0.00000 2.07562 R48 2.06257 0.00000 0.00000 0.00001 0.00001 2.06257 A1 1.93763 0.00000 0.00000 0.00002 0.00002 1.93764 A2 1.91486 0.00000 0.00000 -0.00001 -0.00001 1.91485 A3 1.94123 0.00000 0.00000 0.00001 0.00001 1.94124 A4 1.92691 0.00000 0.00000 -0.00003 -0.00003 1.92688 A5 1.88938 0.00000 0.00000 0.00002 0.00002 1.88940 A6 1.85195 0.00000 0.00000 -0.00001 -0.00001 1.85195 A7 2.19505 0.00000 0.00000 0.00001 0.00001 2.19506 A8 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 A9 2.02443 0.00000 0.00000 -0.00001 -0.00001 2.02442 A10 2.11349 0.00000 0.00000 -0.00001 -0.00001 2.11348 A11 2.09737 0.00000 0.00000 -0.00001 -0.00001 2.09736 A12 2.07221 0.00000 0.00000 0.00002 0.00002 2.07223 A13 2.12873 0.00000 0.00000 0.00001 0.00001 2.12874 A14 2.06961 0.00000 0.00000 -0.00001 -0.00001 2.06960 A15 2.08394 0.00000 0.00000 0.00000 0.00000 2.08394 A16 2.03026 0.00000 0.00000 0.00002 0.00002 2.03028 A17 2.19945 0.00000 0.00000 -0.00001 -0.00001 2.19944 A18 2.05329 0.00000 0.00000 -0.00001 -0.00001 2.05328 A19 2.10850 -0.00001 0.00000 -0.00005 -0.00005 2.10846 A20 2.21367 0.00000 0.00000 0.00001 0.00001 2.21368 A21 1.95999 0.00001 0.00000 0.00004 0.00004 1.96003 A22 2.15477 0.00000 0.00000 0.00004 0.00004 2.15480 A23 2.24105 0.00000 0.00000 -0.00001 -0.00001 2.24104 A24 1.88526 0.00000 0.00000 -0.00002 -0.00002 1.88524 A25 1.87543 0.00000 0.00000 -0.00002 -0.00002 1.87541 A26 1.95079 0.00000 0.00000 -0.00001 -0.00001 1.95079 A27 1.70144 0.00000 0.00000 0.00004 0.00004 1.70148 A28 1.91233 0.00000 0.00000 0.00000 0.00000 1.91233 A29 2.07519 0.00000 0.00000 -0.00001 -0.00001 2.07518 A30 1.93768 0.00000 0.00000 0.00000 0.00000 1.93768 A31 1.83630 0.00000 0.00000 0.00002 0.00002 1.83632 A32 1.94920 0.00000 0.00000 -0.00004 -0.00004 1.94916 A33 1.88097 0.00000 0.00000 0.00002 0.00002 1.88098 A34 1.98460 0.00000 0.00000 0.00003 0.00003 1.98463 A35 1.92992 0.00000 0.00000 -0.00001 -0.00001 1.92990 A36 1.88080 -0.00001 0.00000 -0.00002 -0.00002 1.88078 A37 1.96233 0.00000 0.00000 -0.00004 -0.00004 1.96229 A38 1.89777 0.00000 0.00000 -0.00006 -0.00006 1.89771 A39 1.86568 0.00000 0.00000 0.00006 0.00006 1.86573 A40 1.85508 0.00000 0.00000 -0.00001 -0.00001 1.85507 A41 1.95876 0.00000 0.00000 0.00002 0.00002 1.95879 A42 1.92411 0.00000 0.00000 0.00003 0.00003 1.92414 A43 2.05924 0.00000 0.00000 0.00009 0.00009 2.05933 A44 1.96876 0.00000 0.00000 0.00010 0.00010 1.96886 A45 1.96715 0.00000 0.00000 0.00003 0.00003 1.96719 A46 1.94882 0.00000 0.00000 0.00004 0.00004 1.94886 A47 1.86531 0.00000 0.00000 0.00001 0.00001 1.86532 A48 1.95939 0.00000 0.00000 -0.00001 -0.00001 1.95938 A49 1.90521 0.00000 0.00000 -0.00002 -0.00002 1.90519 A50 1.91500 0.00000 0.00000 -0.00001 -0.00001 1.91499 A51 1.86701 0.00000 0.00000 -0.00002 -0.00002 1.86699 A52 1.98061 0.00000 0.00000 0.00004 0.00004 1.98065 A53 1.88911 0.00000 0.00000 0.00001 0.00001 1.88912 A54 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A55 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A56 1.88650 0.00000 0.00000 -0.00003 -0.00003 1.88647 A57 1.87193 0.00000 0.00000 -0.00002 -0.00002 1.87191 A58 1.91534 0.00000 0.00000 0.00003 0.00003 1.91537 A59 1.97950 0.00000 0.00000 0.00002 0.00002 1.97952 A60 1.92510 0.00000 0.00000 0.00001 0.00001 1.92512 A61 1.88140 0.00000 0.00000 -0.00003 -0.00003 1.88137 A62 1.87857 0.00000 0.00000 -0.00002 -0.00002 1.87855 A63 1.88066 0.00000 0.00000 -0.00002 -0.00002 1.88064 A64 1.91785 0.00000 0.00000 0.00003 0.00003 1.91788 A65 1.94250 0.00000 0.00000 -0.00004 -0.00004 1.94246 A66 1.90810 0.00000 0.00000 0.00004 0.00004 1.90814 A67 1.91038 0.00000 0.00000 -0.00001 -0.00001 1.91038 A68 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A69 1.86568 0.00000 0.00000 -0.00003 -0.00003 1.86565 A70 1.92789 0.00000 0.00000 0.00012 0.00012 1.92802 A71 1.89376 0.00000 0.00000 0.00006 0.00006 1.89382 A72 1.95532 0.00000 0.00000 0.00000 0.00000 1.95532 A73 1.90291 0.00000 0.00000 -0.00011 -0.00011 1.90280 A74 1.88688 0.00000 0.00000 0.00001 0.00001 1.88689 A75 1.89630 0.00000 0.00000 -0.00008 -0.00008 1.89621 A76 2.01987 0.00000 0.00000 -0.00001 -0.00001 2.01986 A77 2.14725 0.00000 0.00000 0.00002 0.00002 2.14727 A78 2.11607 0.00000 0.00000 -0.00001 -0.00001 2.11606 A79 1.98436 0.00000 0.00000 0.00011 0.00011 1.98447 A80 1.97304 0.00000 0.00000 0.00005 0.00005 1.97309 A81 1.83332 0.00000 0.00000 -0.00001 -0.00001 1.83331 A82 1.89245 0.00000 0.00000 -0.00006 -0.00006 1.89238 A83 1.90794 0.00000 0.00000 -0.00003 -0.00003 1.90791 A84 1.86785 0.00000 0.00000 -0.00007 -0.00007 1.86778 A85 1.82860 -0.00001 0.00000 -0.00002 -0.00002 1.82858 A86 1.87418 0.00000 0.00000 -0.00001 -0.00001 1.87418 A87 2.05663 0.00000 0.00000 -0.00001 -0.00001 2.05662 A88 1.94861 0.00000 0.00000 0.00000 0.00000 1.94862 A89 1.94724 0.00000 0.00000 -0.00001 -0.00001 1.94723 A90 1.84736 0.00000 0.00000 0.00001 0.00001 1.84737 A91 1.90433 0.00000 0.00000 0.00002 0.00002 1.90435 A92 1.90709 0.00000 0.00000 -0.00002 -0.00002 1.90706 A93 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 D1 2.97795 0.00000 0.00000 -0.00010 -0.00010 2.97784 D2 -0.27737 0.00000 0.00000 -0.00011 -0.00011 -0.27748 D3 -1.17063 0.00000 0.00000 -0.00014 -0.00014 -1.17078 D4 1.85723 0.00000 0.00000 -0.00015 -0.00015 1.85708 D5 0.87292 0.00000 0.00000 -0.00015 -0.00015 0.87277 D6 -2.38239 0.00000 0.00000 -0.00016 -0.00016 -2.38255 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0.00011 0.00011 -1.15002 D82 3.02843 0.00000 0.00000 0.00007 0.00007 3.02850 D83 3.04285 0.00000 0.00000 -0.00001 -0.00001 3.04284 D84 0.96840 0.00000 0.00000 0.00009 0.00009 0.96849 D85 -1.13622 0.00000 0.00000 0.00005 0.00005 -1.13617 D86 -0.97466 0.00000 0.00000 -0.00002 -0.00002 -0.97468 D87 1.14437 0.00000 0.00000 -0.00003 -0.00003 1.14433 D88 -3.08182 0.00000 0.00000 -0.00007 -0.00007 -3.08189 D89 -3.04952 0.00000 0.00000 -0.00005 -0.00005 -3.04957 D90 -0.93050 0.00000 0.00000 -0.00006 -0.00006 -0.93056 D91 1.12650 0.00000 0.00000 -0.00009 -0.00009 1.12641 D92 1.08798 0.00000 0.00000 -0.00003 -0.00003 1.08795 D93 -3.07618 0.00000 0.00000 -0.00005 -0.00005 -3.07623 D94 -1.01918 0.00000 0.00000 -0.00008 -0.00008 -1.01926 D95 -3.01079 0.00000 0.00000 -0.00004 -0.00004 -3.01082 D96 -1.01245 0.00000 0.00000 0.00000 0.00000 -1.01245 D97 1.16637 0.00000 0.00000 0.00001 0.00001 1.16638 D98 2.29197 0.00000 0.00000 -0.00022 -0.00022 2.29175 D99 -1.64831 0.00000 0.00000 0.00004 0.00004 -1.64828 D100 0.13284 0.00000 0.00000 -0.00022 -0.00022 0.13262 D101 2.47574 0.00000 0.00000 0.00004 0.00004 2.47578 D102 -1.93138 0.00000 0.00000 -0.00024 -0.00024 -1.93162 D103 0.41152 0.00000 0.00000 0.00002 0.00002 0.41154 D104 -0.88956 0.00000 0.00000 0.00026 0.00026 -0.88930 D105 -2.97187 0.00000 0.00000 0.00025 0.00025 -2.97162 D106 1.26950 0.00000 0.00000 0.00027 0.00027 1.26977 D107 3.05003 0.00000 0.00000 -0.00003 -0.00003 3.05000 D108 0.96772 0.00000 0.00000 -0.00004 -0.00004 0.96768 D109 -1.07410 0.00000 0.00000 -0.00002 -0.00002 -1.07411 D110 2.94053 0.00000 0.00000 -0.00032 -0.00032 2.94021 D111 -1.23751 0.00000 0.00000 -0.00032 -0.00032 -1.23783 D112 0.87373 0.00000 0.00000 -0.00032 -0.00032 0.87341 D113 -0.95681 0.00000 0.00000 -0.00006 -0.00006 -0.95687 D114 1.14833 0.00000 0.00000 -0.00006 -0.00006 1.14828 D115 -3.02361 0.00000 0.00000 -0.00006 -0.00006 -3.02367 D116 0.56002 0.00000 0.00000 -0.00013 -0.00013 0.55989 D117 -1.56604 0.00000 0.00000 -0.00017 -0.00017 -1.56621 D118 2.67331 0.00000 0.00000 -0.00013 -0.00013 2.67318 D119 2.61855 0.00000 0.00000 -0.00010 -0.00010 2.61845 D120 0.49249 0.00000 0.00000 -0.00014 -0.00014 0.49235 D121 -1.55134 0.00000 0.00000 -0.00010 -0.00010 -1.55144 D122 -1.62391 0.00000 0.00000 -0.00014 -0.00014 -1.62404 D123 2.53322 0.00000 0.00000 -0.00018 -0.00018 2.53304 D124 0.48939 0.00000 0.00000 -0.00014 -0.00014 0.48925 D125 1.10009 0.00000 0.00000 -0.00011 -0.00011 1.09998 D126 -0.98490 0.00000 0.00000 -0.00009 -0.00009 -0.98499 D127 -3.07840 0.00000 0.00000 -0.00002 -0.00002 -3.07842 D128 -1.03806 0.00000 0.00000 -0.00008 -0.00008 -1.03814 D129 -3.12305 0.00000 0.00000 -0.00006 -0.00006 -3.12310 D130 1.06664 0.00000 0.00000 0.00001 0.00001 1.06665 D131 -3.08233 0.00000 0.00000 -0.00004 -0.00004 -3.08237 D132 1.11587 0.00000 0.00000 -0.00002 -0.00002 1.11585 D133 -0.97763 0.00000 0.00000 0.00005 0.00005 -0.97758 D134 -0.92692 0.00000 0.00000 0.00031 0.00031 -0.92661 D135 2.21365 0.00000 0.00000 0.00046 0.00046 2.21410 D136 1.15254 0.00001 0.00000 0.00039 0.00039 1.15293 D137 -1.99008 0.00000 0.00000 0.00053 0.00053 -1.98955 D138 -3.07204 0.00000 0.00000 0.00023 0.00023 -3.07180 D139 0.06853 0.00000 0.00000 0.00038 0.00038 0.06891 D140 0.61692 0.00000 0.00000 -0.00027 -0.00027 0.61665 D141 -1.59348 0.00000 0.00000 -0.00037 -0.00037 -1.59385 D142 2.65915 0.00000 0.00000 -0.00024 -0.00024 2.65891 D143 -2.52366 0.00000 0.00000 -0.00041 -0.00041 -2.52408 D144 1.54912 0.00000 0.00000 -0.00051 -0.00051 1.54861 D145 -0.48144 0.00000 0.00000 -0.00038 -0.00038 -0.48181 D146 0.56638 0.00000 0.00000 -0.00008 -0.00008 0.56630 D147 -1.56911 0.00000 0.00000 -0.00018 -0.00018 -1.56929 D148 2.66795 0.00000 0.00000 -0.00005 -0.00005 2.66789 D149 -1.08613 0.00000 0.00000 -0.00050 -0.00050 -1.08664 D150 1.04992 0.00000 0.00000 -0.00048 -0.00048 1.04944 D151 3.12366 0.00000 0.00000 -0.00048 -0.00048 3.12318 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.983170D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5166 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5507 -DE/DX = 0.0 ! ! R3 R(1,43) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,44) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3995 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.403 -DE/DX = 0.0 ! ! R8 R(3,42) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4065 -DE/DX = 0.0 ! ! R10 R(4,41) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,6) 1.399 -DE/DX = 0.0 ! ! R12 R(5,36) 1.3623 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3845 -DE/DX = 0.0 ! ! R14 R(6,28) 1.3765 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5177 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5352 -DE/DX = 0.0 ! ! R17 R(8,14) 1.5613 -DE/DX = 0.0 ! ! R18 R(8,26) 1.5545 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5631 -DE/DX = 0.0 ! ! R20 R(9,23) 1.5411 -DE/DX = 0.0 ! ! R21 R(9,34) 1.4373 -DE/DX = 0.0 ! ! R22 R(10,11) 1.1065 -DE/DX = 0.0 ! ! R23 R(10,12) 1.4767 -DE/DX = 0.0 ! ! R24 R(12,13) 1.4599 -DE/DX = 0.0 ! ! R25 R(12,19) 1.4501 -DE/DX = 0.0 ! ! R26 R(13,14) 1.5388 -DE/DX = 0.0 ! ! R27 R(13,17) 1.0974 -DE/DX = 0.0 ! ! R28 R(13,18) 1.1016 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0941 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0953 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0959 -DE/DX = 0.0 ! ! R32 R(19,21) 1.1093 -DE/DX = 0.0 ! ! R33 R(19,22) 1.0959 -DE/DX = 0.0 ! ! R34 R(23,24) 1.5422 -DE/DX = 0.0 ! ! R35 R(23,32) 1.0938 -DE/DX = 0.0 ! ! R36 R(23,33) 1.0989 -DE/DX = 0.0 ! ! R37 R(24,25) 1.5201 -DE/DX = 0.0 ! ! R38 R(24,30) 1.0978 -DE/DX = 0.0 ! ! R39 R(24,31) 1.0934 -DE/DX = 0.0 ! ! R40 R(25,26) 1.5483 -DE/DX = 0.0 ! ! R41 R(25,29) 1.2118 -DE/DX = 0.0 ! ! R42 R(26,27) 1.0949 -DE/DX = 0.0 ! ! R43 R(26,28) 1.4517 -DE/DX = 0.0 ! ! R44 R(34,35) 0.9715 -DE/DX = 0.0 ! ! R45 R(36,37) 1.4174 -DE/DX = 0.0 ! ! R46 R(37,38) 1.0986 -DE/DX = 0.0 ! ! R47 R(37,39) 1.0984 -DE/DX = 0.0 ! ! R48 R(37,40) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.0178 -DE/DX = 0.0 ! ! A2 A(2,1,43) 109.7132 -DE/DX = 0.0 ! ! A3 A(2,1,44) 111.2244 -DE/DX = 0.0 ! ! A4 A(10,1,43) 110.4041 -DE/DX = 0.0 ! ! A5 A(10,1,44) 108.2534 -DE/DX = 0.0 ! ! A6 A(43,1,44) 106.1092 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.7673 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.9457 -DE/DX = 0.0 ! ! A9 A(3,2,7) 115.9914 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0942 -DE/DX = 0.0 ! ! A11 A(2,3,42) 120.1703 -DE/DX = 0.0 ! ! A12 A(4,3,42) 118.7286 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.9672 -DE/DX = 0.0 ! ! A14 A(3,4,41) 118.5799 -DE/DX = 0.0 ! ! A15 A(5,4,41) 119.4011 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.3252 -DE/DX = 0.0 ! ! A17 A(4,5,36) 126.0194 -DE/DX = 0.0 ! ! A18 A(6,5,36) 117.6448 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.8083 -DE/DX = 0.0 ! ! A20 A(5,6,28) 126.834 -DE/DX = 0.0 ! ! A21 A(7,6,28) 112.2991 -DE/DX = 0.0 ! ! A22 A(2,7,6) 123.4591 -DE/DX = 0.0 ! ! A23 A(2,7,8) 128.4025 -DE/DX = 0.0 ! ! A24 A(6,7,8) 108.0175 -DE/DX = 0.0 ! ! A25 A(7,8,9) 107.4543 -DE/DX = 0.0 ! ! A26 A(7,8,14) 111.7721 -DE/DX = 0.0 ! ! A27 A(7,8,26) 97.4854 -DE/DX = 0.0 ! ! A28 A(9,8,14) 109.5682 -DE/DX = 0.0 ! ! A29 A(9,8,26) 118.8998 -DE/DX = 0.0 ! ! A30 A(14,8,26) 111.0208 -DE/DX = 0.0 ! ! A31 A(8,9,10) 105.2122 -DE/DX = 0.0 ! ! A32 A(8,9,23) 111.6807 -DE/DX = 0.0 ! ! A33 A(8,9,34) 107.7714 -DE/DX = 0.0 ! ! A34 A(10,9,23) 113.7091 -DE/DX = 0.0 ! ! A35 A(10,9,34) 110.5762 -DE/DX = 0.0 ! ! A36 A(23,9,34) 107.7621 -DE/DX = 0.0 ! ! A37 A(1,10,9) 112.4333 -DE/DX = 0.0 ! ! A38 A(1,10,11) 108.734 -DE/DX = 0.0 ! ! A39 A(1,10,12) 106.8954 -DE/DX = 0.0 ! ! A40 A(9,10,11) 106.2881 -DE/DX = 0.0 ! ! A41 A(9,10,12) 112.229 -DE/DX = 0.0 ! ! A42 A(11,10,12) 110.2432 -DE/DX = 0.0 ! ! A43 A(10,12,13) 117.986 -DE/DX = 0.0 ! ! A44 A(10,12,19) 112.8018 -DE/DX = 0.0 ! ! A45 A(13,12,19) 112.7096 -DE/DX = 0.0 ! ! A46 A(12,13,14) 111.6592 -DE/DX = 0.0 ! ! A47 A(12,13,17) 106.8743 -DE/DX = 0.0 ! ! A48 A(12,13,18) 112.2647 -DE/DX = 0.0 ! ! A49 A(14,13,17) 109.1603 -DE/DX = 0.0 ! ! A50 A(14,13,18) 109.7214 -DE/DX = 0.0 ! ! A51 A(17,13,18) 106.9716 -DE/DX = 0.0 ! ! A52 A(8,14,13) 113.4808 -DE/DX = 0.0 ! ! A53 A(8,14,15) 108.2381 -DE/DX = 0.0 ! ! A54 A(8,14,16) 109.0513 -DE/DX = 0.0 ! ! A55 A(13,14,15) 110.5409 -DE/DX = 0.0 ! ! A56 A(13,14,16) 108.0883 -DE/DX = 0.0 ! ! A57 A(15,14,16) 107.2537 -DE/DX = 0.0 ! ! A58 A(12,19,20) 109.7408 -DE/DX = 0.0 ! ! A59 A(12,19,21) 113.417 -DE/DX = 0.0 ! ! A60 A(12,19,22) 110.3003 -DE/DX = 0.0 ! ! A61 A(20,19,21) 107.7964 -DE/DX = 0.0 ! ! A62 A(20,19,22) 107.6341 -DE/DX = 0.0 ! ! A63 A(21,19,22) 107.754 -DE/DX = 0.0 ! ! A64 A(9,23,24) 109.8848 -DE/DX = 0.0 ! ! A65 A(9,23,32) 111.2969 -DE/DX = 0.0 ! ! A66 A(9,23,33) 109.3259 -DE/DX = 0.0 ! ! A67 A(24,23,32) 109.4569 -DE/DX = 0.0 ! ! A68 A(24,23,33) 109.9321 -DE/DX = 0.0 ! ! A69 A(32,23,33) 106.8958 -DE/DX = 0.0 ! ! A70 A(23,24,25) 110.4602 -DE/DX = 0.0 ! ! A71 A(23,24,30) 108.5047 -DE/DX = 0.0 ! ! A72 A(23,24,31) 112.0317 -DE/DX = 0.0 ! ! A73 A(25,24,30) 109.0285 -DE/DX = 0.0 ! ! A74 A(25,24,31) 108.1104 -DE/DX = 0.0 ! ! A75 A(30,24,31) 108.65 -DE/DX = 0.0 ! ! A76 A(24,25,26) 115.7301 -DE/DX = 0.0 ! ! A77 A(24,25,29) 123.0281 -DE/DX = 0.0 ! ! A78 A(26,25,29) 121.2417 -DE/DX = 0.0 ! ! A79 A(8,26,25) 113.6954 -DE/DX = 0.0 ! ! A80 A(8,26,27) 113.0468 -DE/DX = 0.0 ! ! A81 A(8,26,28) 105.0418 -DE/DX = 0.0 ! ! A82 A(25,26,27) 108.4291 -DE/DX = 0.0 ! ! A83 A(25,26,28) 109.317 -DE/DX = 0.0 ! ! A84 A(27,26,28) 107.0198 -DE/DX = 0.0 ! ! A85 A(6,28,26) 104.771 -DE/DX = 0.0 ! ! A86 A(9,34,35) 107.3829 -DE/DX = 0.0 ! ! A87 A(5,36,37) 117.836 -DE/DX = 0.0 ! ! A88 A(36,37,38) 111.6473 -DE/DX = 0.0 ! ! A89 A(36,37,39) 111.5684 -DE/DX = 0.0 ! ! A90 A(36,37,40) 105.8459 -DE/DX = 0.0 ! ! A91 A(38,37,39) 109.11 -DE/DX = 0.0 ! ! A92 A(38,37,40) 109.268 -DE/DX = 0.0 ! ! A93 A(39,37,40) 109.3203 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 170.6238 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -15.8921 -DE/DX = 0.0 ! ! D3 D(43,1,2,3) -67.0724 -DE/DX = 0.0 ! ! D4 D(43,1,2,7) 106.4117 -DE/DX = 0.0 ! ! D5 D(44,1,2,3) 50.0147 -DE/DX = 0.0 ! ! D6 D(44,1,2,7) -136.5012 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 48.0116 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 165.4258 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -75.5712 -DE/DX = 0.0 ! ! D10 D(43,1,10,9) -73.8901 -DE/DX = 0.0 ! ! D11 D(43,1,10,11) 43.5241 -DE/DX = 0.0 ! ! D12 D(43,1,10,12) 162.5271 -DE/DX = 0.0 ! ! D13 D(44,1,10,9) 170.362 -DE/DX = 0.0 ! ! D14 D(44,1,10,11) -72.2239 -DE/DX = 0.0 ! ! D15 D(44,1,10,12) 46.7792 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 172.4858 -DE/DX = 0.0 ! ! D17 D(1,2,3,42) -6.5415 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -1.1109 -DE/DX = 0.0 ! ! D19 D(7,2,3,42) 179.8618 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -168.1405 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 7.3692 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 5.98 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -178.5103 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -2.686 -DE/DX = 0.0 ! ! D25 D(2,3,4,41) 179.9506 -DE/DX = 0.0 ! ! D26 D(42,3,4,5) 176.3551 -DE/DX = 0.0 ! ! D27 D(42,3,4,41) -1.0084 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 1.7678 -DE/DX = 0.0 ! ! D29 D(3,4,5,36) -177.011 -DE/DX = 0.0 ! ! D30 D(41,4,5,6) 179.1103 -DE/DX = 0.0 ! ! D31 D(41,4,5,36) 0.3315 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 2.9159 -DE/DX = 0.0 ! ! D33 D(4,5,6,28) -174.0789 -DE/DX = 0.0 ! ! D34 D(36,5,6,7) -178.1991 -DE/DX = 0.0 ! ! D35 D(36,5,6,28) 4.8061 -DE/DX = 0.0 ! ! D36 D(4,5,36,37) 1.9814 -DE/DX = 0.0 ! ! D37 D(6,5,36,37) -176.783 -DE/DX = 0.0 ! ! D38 D(5,6,7,2) -7.0949 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 176.6043 -DE/DX = 0.0 ! ! D40 D(28,6,7,2) 170.3058 -DE/DX = 0.0 ! ! D41 D(28,6,7,8) -5.9951 -DE/DX = 0.0 ! ! D42 D(5,6,28,26) 160.1931 -DE/DX = 0.0 ! ! D43 D(7,6,28,26) -17.0174 -DE/DX = 0.0 ! ! D44 D(2,7,8,9) -28.3886 -DE/DX = 0.0 ! ! D45 D(2,7,8,14) 91.853 -DE/DX = 0.0 ! ! D46 D(2,7,8,26) -151.9117 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 147.673 -DE/DX = 0.0 ! ! D48 D(6,7,8,14) -92.0854 -DE/DX = 0.0 ! ! D49 D(6,7,8,26) 24.1499 -DE/DX = 0.0 ! ! D50 D(7,8,9,10) 54.5934 -DE/DX = 0.0 ! ! D51 D(7,8,9,23) -69.2221 -DE/DX = 0.0 ! ! D52 D(7,8,9,34) 172.6031 -DE/DX = 0.0 ! ! D53 D(14,8,9,10) -67.0356 -DE/DX = 0.0 ! ! D54 D(14,8,9,23) 169.1489 -DE/DX = 0.0 ! ! D55 D(14,8,9,34) 50.974 -DE/DX = 0.0 ! ! D56 D(26,8,9,10) 163.8353 -DE/DX = 0.0 ! ! D57 D(26,8,9,23) 40.0197 -DE/DX = 0.0 ! ! D58 D(26,8,9,34) -78.1551 -DE/DX = 0.0 ! ! D59 D(7,8,14,13) -93.1698 -DE/DX = 0.0 ! ! D60 D(7,8,14,15) 29.9188 -DE/DX = 0.0 ! ! D61 D(7,8,14,16) 146.2898 -DE/DX = 0.0 ! ! D62 D(9,8,14,13) 25.8267 -DE/DX = 0.0 ! ! D63 D(9,8,14,15) 148.9154 -DE/DX = 0.0 ! ! D64 D(9,8,14,16) -94.7137 -DE/DX = 0.0 ! ! D65 D(26,8,14,13) 159.1462 -DE/DX = 0.0 ! ! D66 D(26,8,14,15) -77.7651 -DE/DX = 0.0 ! ! D67 D(26,8,14,16) 38.6059 -DE/DX = 0.0 ! ! D68 D(7,8,26,25) 85.631 -DE/DX = 0.0 ! ! D69 D(7,8,26,27) -150.182 -DE/DX = 0.0 ! ! D70 D(7,8,26,28) -33.8416 -DE/DX = 0.0 ! ! D71 D(9,8,26,25) -29.0831 -DE/DX = 0.0 ! ! D72 D(9,8,26,27) 95.1039 -DE/DX = 0.0 ! ! D73 D(9,8,26,28) -148.5556 -DE/DX = 0.0 ! ! D74 D(14,8,26,25) -157.544 -DE/DX = 0.0 ! ! D75 D(14,8,26,27) -33.357 -DE/DX = 0.0 ! ! D76 D(14,8,26,28) 82.9835 -DE/DX = 0.0 ! ! D77 D(8,9,10,1) -69.5576 -DE/DX = 0.0 ! ! D78 D(8,9,10,11) 171.585 -DE/DX = 0.0 ! ! D79 D(8,9,10,12) 50.999 -DE/DX = 0.0 ! ! D80 D(23,9,10,1) 52.9599 -DE/DX = 0.0 ! ! D81 D(23,9,10,11) -65.8975 -DE/DX = 0.0 ! ! D82 D(23,9,10,12) 173.5165 -DE/DX = 0.0 ! ! D83 D(34,9,10,1) 174.3426 -DE/DX = 0.0 ! ! D84 D(34,9,10,11) 55.4851 -DE/DX = 0.0 ! ! D85 D(34,9,10,12) -65.1009 -DE/DX = 0.0 ! ! D86 D(8,9,23,24) -55.8438 -DE/DX = 0.0 ! ! D87 D(8,9,23,32) 65.5673 -DE/DX = 0.0 ! ! D88 D(8,9,23,33) -176.5753 -DE/DX = 0.0 ! ! D89 D(10,9,23,24) -174.7247 -DE/DX = 0.0 ! ! D90 D(10,9,23,32) -53.3136 -DE/DX = 0.0 ! ! D91 D(10,9,23,33) 64.5438 -DE/DX = 0.0 ! ! D92 D(34,9,23,24) 62.3366 -DE/DX = 0.0 ! ! D93 D(34,9,23,32) -176.2523 -DE/DX = 0.0 ! ! D94 D(34,9,23,33) -58.3949 -DE/DX = 0.0 ! ! D95 D(8,9,34,35) -172.5055 -DE/DX = 0.0 ! ! D96 D(10,9,34,35) -58.0088 -DE/DX = 0.0 ! ! D97 D(23,9,34,35) 66.8282 -DE/DX = 0.0 ! ! D98 D(1,10,12,13) 131.3203 -DE/DX = 0.0 ! ! D99 D(1,10,12,19) -94.4414 -DE/DX = 0.0 ! ! D100 D(9,10,12,13) 7.6114 -DE/DX = 0.0 ! ! D101 D(9,10,12,19) 141.8497 -DE/DX = 0.0 ! ! D102 D(11,10,12,13) -110.66 -DE/DX = 0.0 ! ! D103 D(11,10,12,19) 23.5783 -DE/DX = 0.0 ! ! D104 D(10,12,13,14) -50.9683 -DE/DX = 0.0 ! ! D105 D(10,12,13,17) -170.2758 -DE/DX = 0.0 ! ! D106 D(10,12,13,18) 72.7369 -DE/DX = 0.0 ! ! D107 D(19,12,13,14) 174.7537 -DE/DX = 0.0 ! ! D108 D(19,12,13,17) 55.4462 -DE/DX = 0.0 ! ! D109 D(19,12,13,18) -61.5412 -DE/DX = 0.0 ! ! D110 D(10,12,19,20) 168.4801 -DE/DX = 0.0 ! ! D111 D(10,12,19,21) -70.9039 -DE/DX = 0.0 ! ! D112 D(10,12,19,22) 50.0611 -DE/DX = 0.0 ! ! D113 D(13,12,19,20) -54.8212 -DE/DX = 0.0 ! ! D114 D(13,12,19,21) 65.7947 -DE/DX = 0.0 ! ! D115 D(13,12,19,22) -173.2402 -DE/DX = 0.0 ! ! D116 D(12,13,14,8) 32.0867 -DE/DX = 0.0 ! ! D117 D(12,13,14,15) -89.7273 -DE/DX = 0.0 ! ! D118 D(12,13,14,16) 153.1696 -DE/DX = 0.0 ! ! D119 D(17,13,14,8) 150.0318 -DE/DX = 0.0 ! ! D120 D(17,13,14,15) 28.2178 -DE/DX = 0.0 ! ! D121 D(17,13,14,16) -88.8854 -DE/DX = 0.0 ! ! D122 D(18,13,14,8) -93.0429 -DE/DX = 0.0 ! ! D123 D(18,13,14,15) 145.143 -DE/DX = 0.0 ! ! D124 D(18,13,14,16) 28.0399 -DE/DX = 0.0 ! ! D125 D(9,23,24,25) 63.0304 -DE/DX = 0.0 ! ! D126 D(9,23,24,30) -56.4308 -DE/DX = 0.0 ! ! D127 D(9,23,24,31) -176.3793 -DE/DX = 0.0 ! ! D128 D(32,23,24,25) -59.4763 -DE/DX = 0.0 ! ! D129 D(32,23,24,30) -178.9375 -DE/DX = 0.0 ! ! D130 D(32,23,24,31) 61.114 -DE/DX = 0.0 ! ! D131 D(33,23,24,25) -176.6044 -DE/DX = 0.0 ! ! D132 D(33,23,24,30) 63.9344 -DE/DX = 0.0 ! ! D133 D(33,23,24,31) -56.0141 -DE/DX = 0.0 ! ! D134 D(23,24,25,26) -53.1085 -DE/DX = 0.0 ! ! D135 D(23,24,25,29) 126.8326 -DE/DX = 0.0 ! ! D136 D(30,24,25,26) 66.0355 -DE/DX = 0.0 ! ! D137 D(30,24,25,29) -114.0234 -DE/DX = 0.0 ! ! D138 D(31,24,25,26) -176.0148 -DE/DX = 0.0 ! ! D139 D(31,24,25,29) 3.9263 -DE/DX = 0.0 ! ! D140 D(24,25,26,8) 35.3469 -DE/DX = 0.0 ! ! D141 D(24,25,26,27) -91.2997 -DE/DX = 0.0 ! ! D142 D(24,25,26,28) 152.358 -DE/DX = 0.0 ! ! D143 D(29,25,26,8) -144.5953 -DE/DX = 0.0 ! ! D144 D(29,25,26,27) 88.7581 -DE/DX = 0.0 ! ! D145 D(29,25,26,28) -27.5842 -DE/DX = 0.0 ! ! D146 D(8,26,28,6) 32.451 -DE/DX = 0.0 ! ! D147 D(25,26,28,6) -89.9034 -DE/DX = 0.0 ! ! D148 D(27,26,28,6) 152.862 -DE/DX = 0.0 ! ! D149 D(5,36,37,38) -62.2308 -DE/DX = 0.0 ! ! D150 D(5,36,37,39) 60.1558 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 783 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 22:50:11 2019.