Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/179469/Gau-31696.inp" -scrdir="/scratch/webmo-13362/179469/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31697. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Oct-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C21H23O5N heroin ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 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 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 C 7 B11 8 A10 9 D9 0 C 12 B12 7 A11 8 D10 0 C 13 B13 12 A12 7 D11 0 C 6 B14 7 A13 8 D12 0 C 15 B15 6 A14 7 D13 0 H 16 B16 15 A15 6 D14 0 H 16 B17 15 A16 6 D15 0 C 16 B18 15 A17 6 D16 0 N 13 B19 12 A18 7 D17 0 C 20 B20 13 A19 12 D18 0 H 21 B21 20 A20 13 D19 0 H 21 B22 20 A21 13 D20 0 H 21 B23 20 A22 13 D21 0 H 19 B24 20 A23 13 D22 0 H 19 B25 20 A24 13 D23 0 C 15 B26 6 A25 7 D24 0 C 27 B27 15 A26 6 D25 0 C 28 B28 27 A27 15 D26 0 C 14 B29 13 A28 12 D27 0 H 30 B30 14 A29 13 D28 0 H 29 B31 30 A30 14 D29 0 O 28 B32 29 A31 30 D30 0 C 33 B33 28 A32 29 D31 0 O 34 B34 33 A33 28 D32 0 C 34 B35 33 A34 28 D33 0 H 36 B36 34 A35 33 D34 0 H 36 B37 34 A36 33 D35 0 H 36 B38 34 A37 33 D36 0 H 28 B39 29 A38 30 D37 0 H 27 B40 15 A39 6 D38 0 O 27 B41 15 A40 6 D39 0 H 14 B42 13 A41 12 D40 0 H 13 B43 12 A42 7 D41 0 H 12 B44 7 A43 8 D42 0 H 12 B45 7 A44 8 D43 0 O 2 B46 3 A45 4 D44 0 H 1 B47 2 A46 3 D45 0 H 1 B48 2 A47 3 D46 0 H 1 B49 2 A48 3 D47 0 Variables: B1 1.51446 B2 1.36513 B3 1.36606 B4 1.34559 B5 1.33339 B6 1.33601 B7 1.34371 B8 1.34893 B9 1.10315 B10 1.10331 B11 1.50983 B12 1.55233 B13 1.54814 B14 1.50112 B15 1.53552 B16 1.11627 B17 1.11427 B18 1.53539 B19 1.46819 B20 1.45779 B21 1.11535 B22 1.11256 B23 1.1144 B24 1.11487 B25 1.11642 B26 1.54911 B27 1.55056 B28 1.51143 B29 1.50876 B30 1.10294 B31 1.10248 B32 1.42015 B33 1.36843 B34 1.2135 B35 1.51827 B36 1.11191 B37 1.11339 B38 1.11422 B39 1.11628 B40 1.11846 B41 1.43011 B42 1.11417 B43 1.11782 B44 1.11588 B45 1.11494 B46 1.21088 B47 1.11394 B48 1.11399 B49 1.11351 A1 109.97311 A2 115.97027 A3 121.70557 A4 120.27252 A5 123.78618 A6 116.22664 A7 116.41644 A8 118.65143 A9 119.75719 A10 123.77082 A11 113.81148 A12 111.98155 A13 126.32354 A14 110.7319 A15 110.19643 A16 108.68388 A17 111.6395 A18 109.89602 A19 113.07573 A20 109.74164 A21 113.14927 A22 110.97767 A23 109.14317 A24 110.27139 A25 98.63479 A26 112.81792 A27 112.45981 A28 114.80169 A29 119.01257 A30 119.7735 A31 112.89971 A32 123.96623 A33 121.87394 A34 116.93904 A35 112.70366 A36 110.9977 A37 109.57004 A38 106.47667 A39 112.02092 A40 105.39153 A41 111.03169 A42 106.55728 A43 106.34836 A44 110.21653 A45 125.27498 A46 110.31078 A47 110.22812 A48 110.65102 D1 -172.33276 D2 60.51848 D3 178.89308 D4 -3.16147 D5 3.5368 D6 0.53747 D7 179.11901 D8 176.7522 D9 174.1793 D10 -175.58262 D11 30.33795 D12 179.74493 D13 83.95434 D14 57.76044 D15 174.07724 D16 -64.02326 D17 -95.372 D18 -166.99233 D19 168.7777 D20 -70.95669 D21 51.38674 D22 -70.25918 D23 175.57181 D24 -159.04355 D25 97.48037 D26 -27.64312 D27 55.63693 D28 21.15965 D29 179.18037 D30 163.39319 D31 75.30644 D32 0. D33 -177.31656 D34 -58.4209 D35 66.11207 D36 -176.43784 D37 -76.79877 D38 -140.35544 D39 -24.55523 D40 176.35081 D41 148.68331 D42 -55.91529 D43 58.66566 D44 7.17042 D45 -57.73681 D46 62.94458 D47 -177.49925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 estimate D2E/DX2 ! ! R2 R(1,48) 1.1139 estimate D2E/DX2 ! ! R3 R(1,49) 1.114 estimate D2E/DX2 ! ! R4 R(1,50) 1.1135 estimate D2E/DX2 ! ! R5 R(2,3) 1.3651 estimate D2E/DX2 ! ! R6 R(2,47) 1.2109 estimate D2E/DX2 ! ! R7 R(3,4) 1.3661 estimate D2E/DX2 ! ! R8 R(4,5) 1.3456 estimate D2E/DX2 ! ! R9 R(4,9) 1.3489 estimate D2E/DX2 ! ! R10 R(5,6) 1.3334 estimate D2E/DX2 ! ! R11 R(5,42) 1.3606 estimate D2E/DX2 ! ! R12 R(6,7) 1.336 estimate D2E/DX2 ! ! R13 R(6,15) 1.5011 estimate D2E/DX2 ! ! R14 R(7,8) 1.3437 estimate D2E/DX2 ! ! R15 R(7,12) 1.5098 estimate D2E/DX2 ! ! R16 R(8,9) 1.3449 estimate D2E/DX2 ! ! R17 R(8,11) 1.1033 estimate D2E/DX2 ! ! R18 R(9,10) 1.1031 estimate D2E/DX2 ! ! R19 R(12,13) 1.5523 estimate D2E/DX2 ! ! R20 R(12,45) 1.1159 estimate D2E/DX2 ! ! R21 R(12,46) 1.1149 estimate D2E/DX2 ! ! R22 R(13,14) 1.5481 estimate D2E/DX2 ! ! R23 R(13,20) 1.4682 estimate D2E/DX2 ! ! R24 R(13,44) 1.1178 estimate D2E/DX2 ! ! R25 R(14,15) 1.5287 estimate D2E/DX2 ! ! R26 R(14,30) 1.5088 estimate D2E/DX2 ! ! R27 R(14,43) 1.1142 estimate D2E/DX2 ! ! R28 R(15,16) 1.5355 estimate D2E/DX2 ! ! R29 R(15,27) 1.5491 estimate D2E/DX2 ! ! R30 R(16,17) 1.1163 estimate D2E/DX2 ! ! R31 R(16,18) 1.1143 estimate D2E/DX2 ! ! R32 R(16,19) 1.5354 estimate D2E/DX2 ! ! R33 R(19,20) 1.4581 estimate D2E/DX2 ! ! R34 R(19,25) 1.1149 estimate D2E/DX2 ! ! R35 R(19,26) 1.1164 estimate D2E/DX2 ! ! R36 R(20,21) 1.4578 estimate D2E/DX2 ! ! R37 R(21,22) 1.1153 estimate D2E/DX2 ! ! R38 R(21,23) 1.1126 estimate D2E/DX2 ! ! R39 R(21,24) 1.1144 estimate D2E/DX2 ! ! R40 R(27,28) 1.5506 estimate D2E/DX2 ! ! R41 R(27,41) 1.1185 estimate D2E/DX2 ! ! R42 R(27,42) 1.4301 estimate D2E/DX2 ! ! R43 R(28,29) 1.5114 estimate D2E/DX2 ! ! R44 R(28,33) 1.4201 estimate D2E/DX2 ! ! R45 R(28,40) 1.1163 estimate D2E/DX2 ! ! R46 R(29,30) 1.3416 estimate D2E/DX2 ! ! R47 R(29,32) 1.1025 estimate D2E/DX2 ! ! R48 R(30,31) 1.1029 estimate D2E/DX2 ! ! R49 R(33,34) 1.3684 estimate D2E/DX2 ! ! R50 R(34,35) 1.2135 estimate D2E/DX2 ! ! R51 R(34,36) 1.5183 estimate D2E/DX2 ! ! R52 R(36,37) 1.1119 estimate D2E/DX2 ! ! R53 R(36,38) 1.1134 estimate D2E/DX2 ! ! R54 R(36,39) 1.1142 estimate D2E/DX2 ! ! A1 A(2,1,48) 110.3108 estimate D2E/DX2 ! ! A2 A(2,1,49) 110.2281 estimate D2E/DX2 ! ! A3 A(2,1,50) 110.651 estimate D2E/DX2 ! ! A4 A(48,1,49) 109.2084 estimate D2E/DX2 ! ! A5 A(48,1,50) 108.2528 estimate D2E/DX2 ! ! A6 A(49,1,50) 108.1299 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.9731 estimate D2E/DX2 ! ! A8 A(1,2,47) 124.7499 estimate D2E/DX2 ! ! A9 A(3,2,47) 125.275 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.9703 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.7056 estimate D2E/DX2 ! ! A12 A(3,4,9) 121.8568 estimate D2E/DX2 ! ! A13 A(5,4,9) 116.4164 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.2725 estimate D2E/DX2 ! ! A15 A(4,5,42) 127.0216 estimate D2E/DX2 ! ! A16 A(6,5,42) 112.5605 estimate D2E/DX2 ! ! A17 A(5,6,7) 123.7862 estimate D2E/DX2 ! ! A18 A(5,6,15) 109.801 estimate D2E/DX2 ! ! A19 A(7,6,15) 126.3235 estimate D2E/DX2 ! ! A20 A(6,7,8) 116.2266 estimate D2E/DX2 ! ! A21 A(6,7,12) 119.8578 estimate D2E/DX2 ! ! A22 A(8,7,12) 123.7708 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.5669 estimate D2E/DX2 ! ! A24 A(7,8,11) 119.6384 estimate D2E/DX2 ! ! A25 A(9,8,11) 119.7572 estimate D2E/DX2 ! ! A26 A(4,9,8) 122.636 estimate D2E/DX2 ! ! A27 A(4,9,10) 118.6514 estimate D2E/DX2 ! ! A28 A(8,9,10) 118.6721 estimate D2E/DX2 ! ! A29 A(7,12,13) 113.8115 estimate D2E/DX2 ! ! A30 A(7,12,45) 106.3484 estimate D2E/DX2 ! ! A31 A(7,12,46) 110.2165 estimate D2E/DX2 ! ! A32 A(13,12,45) 108.7163 estimate D2E/DX2 ! ! A33 A(13,12,46) 111.2288 estimate D2E/DX2 ! ! A34 A(45,12,46) 106.0991 estimate D2E/DX2 ! ! A35 A(12,13,14) 111.9815 estimate D2E/DX2 ! ! A36 A(12,13,20) 109.896 estimate D2E/DX2 ! ! A37 A(12,13,44) 106.5573 estimate D2E/DX2 ! ! A38 A(14,13,20) 112.4305 estimate D2E/DX2 ! ! A39 A(14,13,44) 108.3817 estimate D2E/DX2 ! ! A40 A(20,13,44) 107.2986 estimate D2E/DX2 ! ! A41 A(13,14,15) 106.4024 estimate D2E/DX2 ! ! A42 A(13,14,30) 114.8017 estimate D2E/DX2 ! ! A43 A(13,14,43) 111.0317 estimate D2E/DX2 ! ! A44 A(15,14,30) 107.5765 estimate D2E/DX2 ! ! A45 A(15,14,43) 110.6095 estimate D2E/DX2 ! ! A46 A(30,14,43) 106.3922 estimate D2E/DX2 ! ! A47 A(6,15,14) 105.3998 estimate D2E/DX2 ! ! A48 A(6,15,16) 110.7319 estimate D2E/DX2 ! ! A49 A(6,15,27) 98.6348 estimate D2E/DX2 ! ! A50 A(14,15,16) 111.266 estimate D2E/DX2 ! ! A51 A(14,15,27) 118.2422 estimate D2E/DX2 ! ! A52 A(16,15,27) 111.51 estimate D2E/DX2 ! ! A53 A(15,16,17) 110.1964 estimate D2E/DX2 ! ! A54 A(15,16,18) 108.6839 estimate D2E/DX2 ! ! A55 A(15,16,19) 111.6395 estimate D2E/DX2 ! ! A56 A(17,16,18) 106.4723 estimate D2E/DX2 ! ! A57 A(17,16,19) 109.401 estimate D2E/DX2 ! ! A58 A(18,16,19) 110.3143 estimate D2E/DX2 ! ! A59 A(16,19,20) 113.5614 estimate D2E/DX2 ! ! A60 A(16,19,25) 109.1014 estimate D2E/DX2 ! ! A61 A(16,19,26) 109.9237 estimate D2E/DX2 ! ! A62 A(20,19,25) 109.1432 estimate D2E/DX2 ! ! A63 A(20,19,26) 110.2714 estimate D2E/DX2 ! ! A64 A(25,19,26) 104.4311 estimate D2E/DX2 ! ! A65 A(13,20,19) 111.9569 estimate D2E/DX2 ! ! A66 A(13,20,21) 113.0757 estimate D2E/DX2 ! ! A67 A(19,20,21) 111.2171 estimate D2E/DX2 ! ! A68 A(20,21,22) 109.7416 estimate D2E/DX2 ! ! A69 A(20,21,23) 113.1493 estimate D2E/DX2 ! ! A70 A(20,21,24) 110.9777 estimate D2E/DX2 ! ! A71 A(22,21,23) 107.6619 estimate D2E/DX2 ! ! A72 A(22,21,24) 106.4628 estimate D2E/DX2 ! ! A73 A(23,21,24) 108.5766 estimate D2E/DX2 ! ! A74 A(15,27,28) 112.8179 estimate D2E/DX2 ! ! A75 A(15,27,41) 112.0209 estimate D2E/DX2 ! ! A76 A(15,27,42) 105.3915 estimate D2E/DX2 ! ! A77 A(28,27,41) 108.0282 estimate D2E/DX2 ! ! A78 A(28,27,42) 111.6213 estimate D2E/DX2 ! ! A79 A(41,27,42) 106.8278 estimate D2E/DX2 ! ! A80 A(27,28,29) 112.4598 estimate D2E/DX2 ! ! A81 A(27,28,33) 108.8046 estimate D2E/DX2 ! ! A82 A(27,28,40) 106.7658 estimate D2E/DX2 ! ! A83 A(29,28,33) 112.8997 estimate D2E/DX2 ! ! A84 A(29,28,40) 106.4767 estimate D2E/DX2 ! ! A85 A(33,28,40) 109.1929 estimate D2E/DX2 ! ! A86 A(28,29,30) 121.362 estimate D2E/DX2 ! ! A87 A(28,29,32) 118.8 estimate D2E/DX2 ! ! A88 A(30,29,32) 119.7735 estimate D2E/DX2 ! ! A89 A(14,30,29) 120.6425 estimate D2E/DX2 ! ! A90 A(14,30,31) 119.0126 estimate D2E/DX2 ! ! A91 A(29,30,31) 120.3339 estimate D2E/DX2 ! ! A92 A(28,33,34) 123.9662 estimate D2E/DX2 ! ! A93 A(33,34,35) 121.8739 estimate D2E/DX2 ! ! A94 A(33,34,36) 116.939 estimate D2E/DX2 ! ! A95 A(35,34,36) 121.1314 estimate D2E/DX2 ! ! A96 A(34,36,37) 112.7037 estimate D2E/DX2 ! ! A97 A(34,36,38) 110.9977 estimate D2E/DX2 ! ! A98 A(34,36,39) 109.57 estimate D2E/DX2 ! ! A99 A(37,36,38) 110.4827 estimate D2E/DX2 ! ! A100 A(37,36,39) 106.2017 estimate D2E/DX2 ! ! A101 A(38,36,39) 106.5874 estimate D2E/DX2 ! ! A102 A(5,42,27) 106.9769 estimate D2E/DX2 ! ! D1 D(48,1,2,3) -57.7368 estimate D2E/DX2 ! ! D2 D(48,1,2,47) 122.7568 estimate D2E/DX2 ! ! D3 D(49,1,2,3) 62.9446 estimate D2E/DX2 ! ! D4 D(49,1,2,47) -116.5618 estimate D2E/DX2 ! ! D5 D(50,1,2,3) -177.4993 estimate D2E/DX2 ! ! D6 D(50,1,2,47) 2.9944 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -172.3328 estimate D2E/DX2 ! ! D8 D(47,2,3,4) 7.1704 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 60.5185 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -121.2154 estimate D2E/DX2 ! ! D11 D(3,4,5,6) 178.8931 estimate D2E/DX2 ! ! D12 D(3,4,5,42) 3.6171 estimate D2E/DX2 ! ! D13 D(9,4,5,6) 0.5375 estimate D2E/DX2 ! ! D14 D(9,4,5,42) -174.7385 estimate D2E/DX2 ! ! D15 D(3,4,9,8) -176.8878 estimate D2E/DX2 ! ! D16 D(3,4,9,10) 0.7661 estimate D2E/DX2 ! ! D17 D(5,4,9,8) 1.4651 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 179.119 estimate D2E/DX2 ! ! D19 D(4,5,6,7) -3.1615 estimate D2E/DX2 ! ! D20 D(4,5,6,15) -179.9151 estimate D2E/DX2 ! ! D21 D(42,5,6,7) 172.7554 estimate D2E/DX2 ! ! D22 D(42,5,6,15) -3.9982 estimate D2E/DX2 ! ! D23 D(4,5,42,27) 162.3135 estimate D2E/DX2 ! ! D24 D(6,5,42,27) -13.2692 estimate D2E/DX2 ! ! D25 D(5,6,7,8) 3.5368 estimate D2E/DX2 ! ! D26 D(5,6,7,12) -172.2541 estimate D2E/DX2 ! ! D27 D(15,6,7,8) 179.7449 estimate D2E/DX2 ! ! D28 D(15,6,7,12) 3.9541 estimate D2E/DX2 ! ! D29 D(5,6,15,14) 140.1739 estimate D2E/DX2 ! ! D30 D(5,6,15,16) -99.3947 estimate D2E/DX2 ! ! D31 D(5,6,15,27) 17.6075 estimate D2E/DX2 ! ! D32 D(7,6,15,14) -36.4771 estimate D2E/DX2 ! ! D33 D(7,6,15,16) 83.9543 estimate D2E/DX2 ! ! D34 D(7,6,15,27) -159.0436 estimate D2E/DX2 ! ! D35 D(6,7,8,9) -1.429 estimate D2E/DX2 ! ! D36 D(6,7,8,11) -179.1969 estimate D2E/DX2 ! ! D37 D(12,7,8,9) 174.1793 estimate D2E/DX2 ! ! D38 D(12,7,8,11) -3.5887 estimate D2E/DX2 ! ! D39 D(6,7,12,13) -0.1255 estimate D2E/DX2 ! ! D40 D(6,7,12,45) 119.5418 estimate D2E/DX2 ! ! D41 D(6,7,12,46) -125.8772 estimate D2E/DX2 ! ! D42 D(8,7,12,13) -175.5826 estimate D2E/DX2 ! ! D43 D(8,7,12,45) -55.9153 estimate D2E/DX2 ! ! D44 D(8,7,12,46) 58.6657 estimate D2E/DX2 ! ! D45 D(7,8,9,4) -1.0131 estimate D2E/DX2 ! ! D46 D(7,8,9,10) -178.6666 estimate D2E/DX2 ! ! D47 D(11,8,9,4) 176.7522 estimate D2E/DX2 ! ! D48 D(11,8,9,10) -0.9012 estimate D2E/DX2 ! ! D49 D(7,12,13,14) 30.338 estimate D2E/DX2 ! ! D50 D(7,12,13,20) -95.372 estimate D2E/DX2 ! ! D51 D(7,12,13,44) 148.6833 estimate D2E/DX2 ! ! D52 D(45,12,13,14) -87.9792 estimate D2E/DX2 ! ! D53 D(45,12,13,20) 146.3108 estimate D2E/DX2 ! ! D54 D(45,12,13,44) 30.3661 estimate D2E/DX2 ! ! D55 D(46,12,13,14) 155.5524 estimate D2E/DX2 ! ! D56 D(46,12,13,20) 29.8425 estimate D2E/DX2 ! ! D57 D(46,12,13,44) -86.1022 estimate D2E/DX2 ! ! D58 D(12,13,14,15) -63.2315 estimate D2E/DX2 ! ! D59 D(12,13,14,30) 55.6369 estimate D2E/DX2 ! ! D60 D(12,13,14,43) 176.3508 estimate D2E/DX2 ! ! D61 D(20,13,14,15) 61.0775 estimate D2E/DX2 ! ! D62 D(20,13,14,30) 179.9459 estimate D2E/DX2 ! ! D63 D(20,13,14,43) -59.3402 estimate D2E/DX2 ! ! D64 D(44,13,14,15) 179.5122 estimate D2E/DX2 ! ! D65 D(44,13,14,30) -61.6194 estimate D2E/DX2 ! ! D66 D(44,13,14,43) 59.0945 estimate D2E/DX2 ! ! D67 D(12,13,20,19) 66.4309 estimate D2E/DX2 ! ! D68 D(12,13,20,21) -166.9923 estimate D2E/DX2 ! ! D69 D(14,13,20,19) -59.0229 estimate D2E/DX2 ! ! D70 D(14,13,20,21) 67.5539 estimate D2E/DX2 ! ! D71 D(44,13,20,19) -178.093 estimate D2E/DX2 ! ! D72 D(44,13,20,21) -51.5162 estimate D2E/DX2 ! ! D73 D(13,14,15,6) 62.6767 estimate D2E/DX2 ! ! D74 D(13,14,15,16) -57.4034 estimate D2E/DX2 ! ! D75 D(13,14,15,27) 171.6254 estimate D2E/DX2 ! ! D76 D(30,14,15,6) -60.823 estimate D2E/DX2 ! ! D77 D(30,14,15,16) 179.0969 estimate D2E/DX2 ! ! D78 D(30,14,15,27) 48.1257 estimate D2E/DX2 ! ! D79 D(43,14,15,6) -176.6336 estimate D2E/DX2 ! ! D80 D(43,14,15,16) 63.2863 estimate D2E/DX2 ! ! D81 D(43,14,15,27) -67.6849 estimate D2E/DX2 ! ! D82 D(13,14,30,29) -157.6365 estimate D2E/DX2 ! ! D83 D(13,14,30,31) 21.1597 estimate D2E/DX2 ! ! D84 D(15,14,30,29) -39.4277 estimate D2E/DX2 ! ! D85 D(15,14,30,31) 139.3684 estimate D2E/DX2 ! ! D86 D(43,14,30,29) 79.1312 estimate D2E/DX2 ! ! D87 D(43,14,30,31) -102.0727 estimate D2E/DX2 ! ! D88 D(6,15,16,17) 57.7604 estimate D2E/DX2 ! ! D89 D(6,15,16,18) 174.0772 estimate D2E/DX2 ! ! D90 D(6,15,16,19) -64.0233 estimate D2E/DX2 ! ! D91 D(14,15,16,17) 174.6324 estimate D2E/DX2 ! ! D92 D(14,15,16,18) -69.0508 estimate D2E/DX2 ! ! D93 D(14,15,16,19) 52.8487 estimate D2E/DX2 ! ! D94 D(27,15,16,17) -51.0066 estimate D2E/DX2 ! ! D95 D(27,15,16,18) 65.3102 estimate D2E/DX2 ! ! D96 D(27,15,16,19) -172.7903 estimate D2E/DX2 ! ! D97 D(6,15,27,28) 97.4804 estimate D2E/DX2 ! ! D98 D(6,15,27,41) -140.3554 estimate D2E/DX2 ! ! D99 D(6,15,27,42) -24.5552 estimate D2E/DX2 ! ! D100 D(14,15,27,28) -15.2541 estimate D2E/DX2 ! ! D101 D(14,15,27,41) 106.9101 estimate D2E/DX2 ! ! D102 D(14,15,27,42) -137.2897 estimate D2E/DX2 ! ! D103 D(16,15,27,28) -146.1151 estimate D2E/DX2 ! ! D104 D(16,15,27,41) -23.9509 estimate D2E/DX2 ! ! D105 D(16,15,27,42) 91.8493 estimate D2E/DX2 ! ! D106 D(15,16,19,20) -48.8414 estimate D2E/DX2 ! ! D107 D(15,16,19,25) 73.1384 estimate D2E/DX2 ! ! D108 D(15,16,19,26) -172.9046 estimate D2E/DX2 ! ! D109 D(17,16,19,20) -171.0832 estimate D2E/DX2 ! ! D110 D(17,16,19,25) -49.1033 estimate D2E/DX2 ! ! D111 D(17,16,19,26) 64.8537 estimate D2E/DX2 ! ! D112 D(18,16,19,20) 72.1132 estimate D2E/DX2 ! ! D113 D(18,16,19,25) -165.907 estimate D2E/DX2 ! ! D114 D(18,16,19,26) -51.95 estimate D2E/DX2 ! ! D115 D(16,19,20,13) 51.6975 estimate D2E/DX2 ! ! D116 D(16,19,20,21) -75.8805 estimate D2E/DX2 ! ! D117 D(25,19,20,13) -70.2592 estimate D2E/DX2 ! ! D118 D(25,19,20,21) 162.1629 estimate D2E/DX2 ! ! D119 D(26,19,20,13) 175.5718 estimate D2E/DX2 ! ! D120 D(26,19,20,21) 47.9939 estimate D2E/DX2 ! ! D121 D(13,20,21,22) 168.7777 estimate D2E/DX2 ! ! D122 D(13,20,21,23) -70.9567 estimate D2E/DX2 ! ! D123 D(13,20,21,24) 51.3867 estimate D2E/DX2 ! ! D124 D(19,20,21,22) -64.2538 estimate D2E/DX2 ! ! D125 D(19,20,21,23) 56.0118 estimate D2E/DX2 ! ! D126 D(19,20,21,24) 178.3552 estimate D2E/DX2 ! ! D127 D(15,27,28,29) -27.6431 estimate D2E/DX2 ! ! D128 D(15,27,28,33) -153.4862 estimate D2E/DX2 ! ! D129 D(15,27,28,40) 88.7847 estimate D2E/DX2 ! ! D130 D(41,27,28,29) -152.0255 estimate D2E/DX2 ! ! D131 D(41,27,28,33) 82.1315 estimate D2E/DX2 ! ! D132 D(41,27,28,40) -35.5976 estimate D2E/DX2 ! ! D133 D(42,27,28,29) 90.814 estimate D2E/DX2 ! ! D134 D(42,27,28,33) -35.029 estimate D2E/DX2 ! ! D135 D(42,27,28,40) -152.7581 estimate D2E/DX2 ! ! D136 D(15,27,42,5) 24.1196 estimate D2E/DX2 ! ! D137 D(28,27,42,5) -98.6856 estimate D2E/DX2 ! ! D138 D(41,27,42,5) 143.4307 estimate D2E/DX2 ! ! D139 D(27,28,29,30) 39.8021 estimate D2E/DX2 ! ! D140 D(27,28,29,32) -143.128 estimate D2E/DX2 ! ! D141 D(33,28,29,30) 163.3932 estimate D2E/DX2 ! ! D142 D(33,28,29,32) -19.5369 estimate D2E/DX2 ! ! D143 D(40,28,29,30) -76.7988 estimate D2E/DX2 ! ! D144 D(40,28,29,32) 100.2711 estimate D2E/DX2 ! ! D145 D(27,28,33,34) -159.1062 estimate D2E/DX2 ! ! D146 D(29,28,33,34) 75.3064 estimate D2E/DX2 ! ! D147 D(40,28,33,34) -42.9261 estimate D2E/DX2 ! ! D148 D(28,29,30,14) -3.7778 estimate D2E/DX2 ! ! D149 D(28,29,30,31) 177.442 estimate D2E/DX2 ! ! D150 D(32,29,30,14) 179.1804 estimate D2E/DX2 ! ! D151 D(32,29,30,31) 0.4002 estimate D2E/DX2 ! ! D152 D(28,33,34,35) 0.0 estimate D2E/DX2 ! ! D153 D(28,33,34,36) -177.3166 estimate D2E/DX2 ! ! D154 D(33,34,36,37) -58.4209 estimate D2E/DX2 ! ! D155 D(33,34,36,38) 66.1121 estimate D2E/DX2 ! ! D156 D(33,34,36,39) -176.4378 estimate D2E/DX2 ! ! D157 D(35,34,36,37) 124.2413 estimate D2E/DX2 ! ! D158 D(35,34,36,38) -111.2257 estimate D2E/DX2 ! ! D159 D(35,34,36,39) 6.2244 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 300 maximum allowed number of steps= 300. 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 1.514457 3 8 0 1.283020 0.000000 1.980756 4 6 0 1.429495 -0.163855 3.329021 5 6 0 0.991181 -1.269231 3.958819 6 6 0 1.168747 -1.409187 5.272899 7 6 0 1.825955 -0.527708 6.031839 8 6 0 2.257766 0.583735 5.412340 9 6 0 2.050925 0.756547 4.094728 10 1 0 2.438202 1.670568 3.613564 11 1 0 2.818715 1.343432 5.982862 12 6 0 2.127292 -0.855287 7.474571 13 6 0 1.606840 -2.247297 7.923079 14 6 0 1.588409 -3.263021 6.754879 15 6 0 0.595817 -2.720379 5.726651 16 6 0 -0.794764 -2.520567 6.346476 17 1 0 -1.478599 -2.034323 5.610265 18 1 0 -1.232245 -3.520340 6.571579 19 6 0 -0.729045 -1.668093 7.621781 20 7 0 0.293475 -2.106893 8.564126 21 6 0 -0.125950 -3.307665 9.276439 22 1 0 -1.019126 -3.080424 9.904612 23 1 0 -0.395288 -4.147151 8.597821 24 1 0 0.670202 -3.656387 9.973871 25 1 0 -0.536381 -0.606395 7.341399 26 1 0 -1.729026 -1.647804 8.117777 27 6 0 0.508080 -3.424798 4.349753 28 6 0 1.713574 -4.360533 4.075138 29 6 0 2.963765 -3.919841 4.801251 30 6 0 2.912759 -3.448073 6.056151 31 1 0 3.840000 -3.170695 6.585083 32 1 0 3.938474 -4.036651 4.299488 33 8 0 1.898874 -4.468363 2.671269 34 6 0 2.573013 -5.493689 2.065593 35 8 0 3.068555 -6.399622 2.703007 36 6 0 2.729908 -5.417613 0.557366 37 1 0 1.754302 -5.365826 0.026473 38 1 0 3.377794 -4.560164 0.266394 39 1 0 3.236395 -6.338725 0.187888 40 1 0 1.444241 -5.362177 4.487755 41 1 0 -0.428490 -4.027292 4.245854 42 8 0 0.430322 -2.369465 3.387757 43 1 0 1.275229 -4.272428 7.107572 44 1 0 2.318608 -2.617927 8.701249 45 1 0 3.238539 -0.839158 7.574833 46 1 0 1.744972 -0.047392 8.141067 47 8 0 -0.994876 -0.008572 2.204650 48 1 0 0.557661 0.883389 -0.386663 49 1 0 0.475448 -0.930892 -0.385171 50 1 0 -1.040969 0.045463 -0.392707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514457 0.000000 3 O 2.359986 1.365128 0.000000 4 C 3.626663 2.315804 1.366060 0.000000 5 C 4.273832 2.927165 2.368301 1.345594 0.000000 6 C 5.581688 4.180630 3.582886 2.323253 1.333388 7 C 6.324213 4.900952 4.121229 2.755866 2.354594 8 C 5.893359 4.542218 3.614781 2.363291 2.674032 9 C 4.641708 3.381783 2.372956 1.348934 2.290264 10 H 4.668348 3.625172 2.606013 2.112714 3.294767 11 H 6.748674 5.451294 4.492217 3.353314 3.776591 12 C 7.818318 6.385910 5.623727 4.260350 3.717877 13 C 8.390916 6.978733 6.361321 5.047530 4.129286 14 C 7.668034 6.374352 5.790753 4.622400 3.485660 15 C 6.367887 5.049558 4.680217 3.602702 2.321070 16 C 6.874784 5.507568 5.452518 4.427917 3.233627 17 H 6.148154 4.806284 4.993830 4.142431 3.067971 18 H 7.556247 6.283765 6.308328 5.372619 4.103368 19 C 7.836171 6.372867 6.217081 5.034860 4.066393 20 N 8.824363 7.363625 6.982762 5.698444 4.732581 21 C 9.849306 8.438298 8.133439 6.904689 5.803471 22 H 10.422522 8.995684 8.807745 7.598718 6.532549 23 H 9.553934 8.217613 7.987561 6.852499 5.632500 24 H 10.644080 9.240131 8.811049 7.545087 6.479381 25 H 7.385903 5.882914 5.693367 4.489954 3.770231 26 H 8.461862 7.022010 7.032120 5.925416 4.983952 27 C 5.559473 4.475074 4.235790 3.539018 2.243364 28 C 6.209455 5.339258 4.856548 4.271943 3.176717 29 C 6.870303 5.912028 5.113242 4.316118 3.409767 30 C 7.553167 6.403152 5.581585 4.519225 3.583101 31 H 8.256041 7.107049 6.147461 5.045152 4.316085 32 H 7.091666 6.289875 5.359338 4.715435 4.057240 33 O 5.541450 4.991012 4.563151 4.379697 3.565969 34 C 6.408408 6.091368 5.643749 5.595624 4.892089 35 O 7.594567 7.196099 6.683184 6.477901 5.675690 36 C 6.092092 6.141576 5.785331 6.080717 5.639337 37 H 5.645384 5.838130 5.730045 6.170318 5.729554 38 H 5.681158 5.810529 5.303038 5.701148 5.491827 39 H 7.119620 7.239715 6.870916 7.159652 6.705272 40 H 7.139938 6.299148 5.921484 5.325920 4.151775 41 H 5.867705 4.884999 4.927374 4.383930 3.115245 42 O 4.156494 3.051032 2.884634 2.422089 1.360585 43 H 8.390318 7.152817 6.673675 5.584050 4.360564 44 H 9.377698 7.992463 7.286358 5.972757 5.106044 45 H 8.280726 6.922462 5.985143 4.664289 4.279151 46 H 8.326113 6.852674 6.177789 4.823783 4.421797 47 O 2.418747 1.210875 2.288889 2.676920 2.934416 48 H 1.113944 2.169244 2.628916 3.957666 4.868771 49 H 1.113987 2.168224 2.667648 3.910725 4.387563 50 H 1.113509 2.173237 3.322096 4.471942 4.979341 6 7 8 9 10 6 C 0.000000 7 C 1.336008 0.000000 8 C 2.275334 1.343706 0.000000 9 C 2.618536 2.335021 1.344897 0.000000 10 H 3.721532 3.324954 2.109350 1.103148 0.000000 11 H 3.286846 2.118758 1.103312 2.121081 2.421854 12 C 2.464340 1.509830 2.518056 3.745288 4.624282 13 C 2.813860 2.565500 3.839565 4.886365 5.883260 14 C 2.410203 2.839217 4.128920 4.842236 5.910186 15 C 1.501120 2.532624 3.711877 4.107252 5.209599 16 C 2.498621 3.307363 4.452779 4.889559 5.957053 17 H 2.740994 3.656185 4.566599 4.747984 5.749292 18 H 3.450840 4.312743 5.510667 5.933444 7.011958 19 C 3.030823 3.218138 4.344352 5.103647 6.102778 20 N 3.476359 3.354817 4.586031 5.591372 6.586132 21 C 4.616145 4.697395 5.979662 6.935902 7.964034 22 H 5.388189 5.441435 6.659173 7.609357 8.608270 23 H 4.582331 4.961709 6.290252 7.092818 8.168068 24 H 5.234271 5.163721 6.427018 7.479619 8.482675 25 H 2.798326 2.702179 3.597907 4.369512 5.284833 26 H 4.067845 4.271258 5.309771 6.021118 6.976053 27 C 2.313302 3.599908 4.500981 4.464197 5.498190 28 C 3.231395 4.304865 5.150733 5.128226 6.091988 29 C 3.122167 3.783587 4.599355 4.816748 5.739293 30 C 2.795016 3.116130 4.135092 4.718980 5.691390 31 H 3.458370 3.368655 4.239638 4.982558 5.850879 32 H 3.939858 4.447073 5.040951 5.155533 5.940846 33 O 4.081681 5.179528 5.758990 5.417476 6.234201 34 C 5.379770 6.399232 6.945155 6.592072 7.330823 35 O 5.926049 6.863276 7.534264 7.360925 8.145822 36 C 6.382864 7.395821 7.733684 7.148021 7.724490 37 H 6.597185 7.712130 8.041040 7.356775 7.927533 38 H 6.314557 7.204808 7.361720 6.684620 7.135012 39 H 7.377862 8.361162 8.727718 8.186063 8.747636 40 H 4.039613 5.089400 6.072112 6.161275 7.156232 41 H 3.234264 4.529829 5.462438 5.390312 6.409627 42 O 2.240796 3.511557 4.019936 3.591395 4.517127 43 H 3.402280 3.934899 5.236555 5.913504 6.991409 44 H 3.812718 3.426000 4.590345 5.716535 6.655075 45 H 3.147677 2.115000 2.768197 4.008470 4.757196 46 H 3.226904 2.164742 2.847320 4.136760 4.891854 47 O 4.007136 4.782673 4.606494 3.665339 4.073153 48 H 6.136773 6.693051 6.050503 4.725335 4.489755 49 H 5.720418 6.569965 6.251551 5.039749 5.158476 50 H 6.252835 7.058510 6.698504 5.495682 5.549396 11 12 13 14 15 11 H 0.000000 12 C 2.745474 0.000000 13 C 4.257514 1.552328 0.000000 14 C 4.830018 2.570123 1.548136 0.000000 15 C 4.639124 2.979800 2.463792 1.528709 0.000000 16 C 5.302823 3.547417 2.885838 2.529337 1.535521 17 H 5.478592 4.227081 3.861917 3.496623 2.188017 18 H 6.357133 4.382281 3.392285 2.838291 2.166946 19 C 4.933755 2.973379 2.425411 2.943791 2.540489 20 N 4.994448 2.473163 1.468190 2.507361 2.918740 21 C 6.414937 3.786553 2.441009 3.049473 3.669721 22 H 7.048379 4.555906 3.393563 4.093091 4.493666 23 H 6.878541 4.296681 2.841345 2.848364 3.355829 24 H 6.748515 4.026881 2.658678 3.370423 4.349773 25 H 4.111462 2.678588 2.761215 3.452013 2.891057 26 H 5.846992 3.989109 3.394894 3.933420 3.503256 27 C 5.544555 4.357604 3.919495 2.641574 1.549113 28 C 6.115224 4.900414 4.391334 2.898485 2.582050 29 C 5.396229 4.151845 3.792685 2.477838 2.811094 30 C 4.792988 3.058008 2.575404 1.508764 2.450781 31 H 4.667230 3.014244 2.762227 2.259871 3.385913 32 H 5.747426 4.845885 4.665695 3.485721 3.865581 33 O 6.752016 6.014832 5.709635 4.269088 3.753500 34 C 7.883628 7.139361 6.766291 5.285331 5.000389 35 O 8.412773 7.375191 6.828438 5.333551 5.365975 36 C 8.669234 8.308170 8.097278 6.659914 6.208939 37 H 9.034693 8.715403 8.491369 7.051295 6.390031 38 H 8.236687 8.200468 8.192097 6.854554 6.398328 39 H 9.631807 9.186618 8.901034 7.436477 7.123410 40 H 7.006405 5.449741 4.640082 3.093072 3.038714 41 H 6.512005 5.197908 4.564311 3.308655 2.224856 42 O 5.120996 4.677018 4.687032 3.671120 2.370855 43 H 5.931712 3.540840 2.208206 1.114171 2.185727 44 H 4.830332 2.155978 1.117823 2.176625 3.439003 45 H 2.733921 1.115877 2.183249 3.044728 3.733463 46 H 2.783014 1.114936 2.214991 3.505182 3.780850 47 O 5.535908 6.183601 6.669427 6.161930 4.721090 48 H 6.774574 8.202789 8.941689 8.322066 7.096563 49 H 7.156486 8.031802 8.487638 7.593275 6.369546 50 H 7.565035 8.528968 9.023300 8.303474 6.911981 16 17 18 19 20 16 C 0.000000 17 H 1.116275 0.000000 18 H 1.114275 1.786914 0.000000 19 C 1.535393 2.177648 2.187911 0.000000 20 N 2.504669 3.445405 2.880260 1.458118 0.000000 21 C 3.106690 4.109975 2.930083 2.406203 1.457793 22 H 3.608893 4.443744 3.368687 2.700027 2.113666 23 H 2.806050 3.816163 2.280141 2.685103 2.153644 24 H 4.073599 5.127328 3.900436 3.382829 2.128434 25 H 2.172714 2.433841 3.093206 1.114870 2.105996 26 H 2.184507 2.549457 2.478692 1.116417 2.121439 27 C 2.549890 2.732984 2.823893 3.914416 4.420845 28 C 3.851780 4.237668 3.951707 5.078808 5.219827 29 C 4.297933 4.893289 4.571669 5.163584 4.957465 30 C 3.832790 4.634816 4.177552 4.345372 3.866439 31 H 4.686217 5.525314 5.084299 4.920236 4.198347 32 H 5.375147 5.922172 5.671446 6.199469 5.932716 33 O 4.955476 5.096035 5.090685 6.265384 6.548253 34 C 6.205428 6.399020 6.219164 7.510658 7.674478 35 O 6.576258 6.941512 6.461656 7.810471 7.776973 36 C 7.370888 7.395266 7.447756 8.713737 9.000294 37 H 7.384827 7.261493 7.427226 8.805052 9.254522 38 H 7.650986 7.649926 7.879660 8.906846 9.186072 39 H 8.291971 8.376229 8.286347 9.633394 9.835169 40 H 4.067276 4.569204 3.859827 5.309571 5.342091 41 H 2.610937 2.633680 2.512373 4.129532 4.780862 42 O 3.205883 2.948871 3.771653 4.445561 5.184831 43 H 2.816586 3.851572 2.672143 3.326272 2.788356 44 H 3.904808 4.930878 4.237736 3.369811 2.093113 45 H 4.539112 5.247794 5.308782 4.053524 3.355482 46 H 3.973338 4.554588 4.836164 3.002847 2.554872 47 O 4.848183 3.991975 5.608826 5.671858 6.819512 48 H 7.664929 6.972987 8.426965 8.502990 9.440774 49 H 7.032465 6.401648 7.616943 8.130531 9.028068 50 H 7.215380 6.368100 7.826418 8.201560 9.307967 21 22 23 24 25 21 C 0.000000 22 H 1.115349 0.000000 23 H 1.112565 1.798550 0.000000 24 H 1.114395 1.786158 1.808212 0.000000 25 H 3.348088 3.594985 3.759715 4.205734 0.000000 26 H 2.582148 2.397735 2.873331 3.638102 1.763434 27 C 4.968697 5.771257 4.402721 5.631218 4.240783 28 C 5.616575 6.564228 4.994747 6.031542 5.461164 29 C 5.472514 6.527812 5.074333 5.664436 5.448146 30 C 4.429867 5.514121 4.229891 4.518959 4.650114 31 H 4.794884 5.885450 4.789806 4.665554 5.128387 32 H 6.466916 7.543843 6.104865 6.559331 6.406575 33 O 7.005384 7.922269 6.363206 7.449627 6.531109 34 C 8.003711 8.954190 7.300273 8.338898 7.835056 35 O 7.935683 8.921285 7.198658 8.132828 8.250559 36 C 9.414353 10.338700 8.719510 9.798718 8.935299 37 H 9.660913 10.511545 8.920422 10.151265 9.022613 38 H 9.748122 10.696624 9.155294 10.118447 9.000486 39 H 10.153544 11.096878 9.419082 10.466411 9.912929 40 H 5.442243 6.373140 4.663990 5.797096 5.889279 41 H 5.090793 5.767751 4.353744 5.844217 4.614821 42 O 5.988843 6.713848 5.566558 6.714954 4.435563 43 H 2.756457 3.808986 2.242134 2.993532 4.095901 44 H 2.604314 3.578052 3.116803 2.327060 3.747855 45 H 4.506527 5.345920 5.019365 4.504278 3.789286 46 H 3.926678 4.466499 4.647296 4.187976 2.481234 47 O 7.851703 8.290131 7.639370 8.742987 5.191705 48 H 10.554990 11.140396 10.340958 11.312069 7.946027 49 H 9.967820 10.617620 9.581057 10.713356 7.799294 50 H 10.274878 10.761339 9.941052 11.139916 7.777913 26 27 28 29 30 26 H 0.000000 27 C 4.728674 0.000000 28 C 5.962661 1.550558 0.000000 29 C 6.179303 2.545448 1.511433 0.000000 30 C 5.388640 2.948697 2.488984 1.341618 0.000000 31 H 5.973474 4.020318 3.498175 2.123926 1.102943 32 H 7.239232 3.484895 2.259516 1.102482 2.117635 33 O 7.126126 2.416743 1.420145 2.443705 3.677822 34 C 8.362254 3.709669 2.461899 3.180174 4.497168 35 O 8.655420 4.256452 2.806528 3.250065 4.469841 36 C 9.552663 4.825975 3.811177 4.506503 5.843728 37 H 9.561719 4.900144 4.171805 5.133437 6.432481 38 H 9.808449 5.118411 4.161251 4.598517 5.913906 39 H 10.466293 5.766784 4.619842 5.216171 6.549589 40 H 6.086317 2.156126 1.116280 2.118387 2.877534 41 H 4.727065 1.118462 2.174541 3.439099 3.844035 42 O 5.249445 1.430108 2.466491 3.289372 3.800818 43 H 4.115181 2.985391 3.065219 2.880033 2.113421 44 H 4.202966 4.781691 4.980327 4.161874 2.835261 45 H 5.062154 4.953996 5.193599 4.154379 3.036276 46 H 3.824987 5.225977 5.927559 5.256966 4.156349 47 O 6.179897 4.304758 5.456555 6.140945 6.475634 48 H 9.163045 6.402857 6.981585 7.468253 8.112823 49 H 8.813274 5.351648 5.761054 6.482632 7.332619 50 H 8.704534 6.077268 6.852879 7.664120 8.332138 31 32 33 34 35 31 H 0.000000 32 H 2.446124 0.000000 33 O 4.557395 2.645267 0.000000 34 C 5.237112 2.996286 1.368429 0.000000 35 O 5.107994 2.981466 2.258079 1.213497 0.000000 36 C 6.527964 4.167873 2.461763 1.518273 2.383863 37 H 7.223856 4.979555 2.796656 2.201056 3.155920 38 H 6.486146 4.105396 2.824721 2.180885 3.068602 39 H 7.164137 4.764212 3.384434 2.163317 2.521449 40 H 3.865364 2.830840 2.074901 2.675498 2.626788 41 H 4.942241 4.367303 2.844378 3.989094 4.498627 42 O 4.742443 3.989723 2.659957 4.012482 4.865318 43 H 2.839869 3.877344 4.484207 5.347642 5.209718 44 H 2.664272 4.900229 6.321468 7.236481 7.130396 45 H 2.603349 4.630524 6.245861 7.242880 7.394751 46 H 4.070043 5.956792 7.034726 8.201170 8.466121 47 O 7.250051 6.704604 5.336784 6.544897 7.589819 48 H 8.707157 7.589249 6.308015 7.123365 8.300175 49 H 8.057379 6.601842 4.886887 5.587946 6.794708 50 H 9.102586 7.967133 6.197197 7.055942 8.246864 36 37 38 39 40 36 C 0.000000 37 H 1.111907 0.000000 38 H 1.113390 1.828218 0.000000 39 H 1.114222 1.780222 1.785899 0.000000 40 H 4.135695 4.472045 4.711872 4.759655 0.000000 41 H 5.051081 4.935527 5.532436 5.936429 2.312477 42 O 4.752937 4.693541 4.819715 5.819642 3.345796 43 H 6.806816 7.181016 7.162771 7.483167 2.842457 44 H 8.621499 9.117079 8.720146 9.336166 5.103818 45 H 8.394391 8.925885 8.202351 9.209354 5.762574 46 H 9.344619 9.702189 9.221806 10.249794 6.456320 47 O 6.770915 6.403328 6.602581 7.876664 6.310542 48 H 6.731454 6.376152 6.165379 7.724290 7.972018 49 H 5.108976 4.633957 4.692523 6.098843 6.657345 50 H 6.705770 6.105023 6.416516 7.706542 7.696606 41 42 43 44 45 41 H 0.000000 42 O 2.054818 0.000000 43 H 3.339488 4.262882 0.000000 44 H 5.420646 5.644516 2.523058 0.000000 45 H 5.890111 5.268732 3.982495 2.297631 0.000000 46 H 5.977979 5.451082 4.374895 2.692678 1.782767 47 O 4.542843 3.000791 6.882768 7.745561 6.888435 48 H 6.822573 4.984328 9.124742 9.896985 8.575529 49 H 5.643686 4.038132 8.242979 9.423713 8.426432 50 H 6.203122 4.721068 8.958970 10.053877 9.087268 46 47 48 49 50 46 H 0.000000 47 O 6.538297 0.000000 48 H 8.660153 3.149742 0.000000 49 H 8.665391 3.117643 1.816143 0.000000 50 H 8.977494 2.598328 1.804931 1.803565 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.217291 -3.020092 -0.769536 2 6 0 -2.716471 -2.854360 -0.652692 3 8 0 -2.392711 -2.404826 0.594976 4 6 0 -1.085388 -2.057070 0.784962 5 6 0 -0.501752 -1.080570 0.066326 6 6 0 0.770238 -0.749464 0.290675 7 6 0 1.521459 -1.294593 1.251622 8 6 0 0.949212 -2.277715 1.966850 9 6 0 -0.320514 -2.649323 1.725082 10 1 0 -0.766542 -3.444728 2.345828 11 1 0 1.514422 -2.758372 2.783431 12 6 0 2.892702 -0.733807 1.542822 13 6 0 3.282783 0.467988 0.641020 14 6 0 2.046455 1.293489 0.208856 15 6 0 1.177589 0.360294 -0.634454 16 6 0 1.957633 -0.192455 -1.836046 17 1 0 1.340387 -0.944541 -2.383260 18 1 0 2.148512 0.640305 -2.551367 19 6 0 3.282043 -0.837405 -1.403135 20 7 0 4.070816 -0.002362 -0.504998 21 6 0 4.726614 1.079109 -1.229918 22 1 0 5.463476 0.655867 -1.952346 23 1 0 4.016505 1.713849 -1.804940 24 1 0 5.304237 1.731986 -0.535670 25 1 0 3.067697 -1.810724 -0.903494 26 1 0 3.883007 -1.112876 -2.302772 27 6 0 -0.233371 0.847491 -1.048678 28 6 0 -0.709780 2.075405 -0.230453 29 6 0 -0.090021 2.127063 1.147103 30 6 0 1.196530 1.803096 1.346528 31 1 0 1.642741 1.887073 2.351679 32 1 0 -0.701636 2.485191 1.991578 33 8 0 -2.129548 2.081143 -0.198229 34 6 0 -2.883855 3.192382 0.064006 35 8 0 -2.377531 4.271453 0.291640 36 6 0 -4.389379 3.004230 0.120130 37 1 0 -4.806186 2.594212 -0.825647 38 1 0 -4.679518 2.364000 0.983589 39 1 0 -4.883265 3.990844 0.275564 40 1 0 -0.351355 2.982677 -0.773105 41 1 0 -0.283179 1.114112 -2.133754 42 8 0 -1.094542 -0.278402 -0.859048 43 1 0 2.349607 2.187916 -0.382309 44 1 0 3.947777 1.124176 1.254802 45 1 0 2.873523 -0.392914 2.605181 46 1 0 3.658557 -1.542450 1.491384 47 8 0 -1.925901 -3.079743 -1.541748 48 1 0 -4.590472 -3.723312 0.009623 49 1 0 -4.724158 -2.035602 -0.647752 50 1 0 -4.490610 -3.429319 -1.768401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2484758 0.1844448 0.1288177 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2698.9844346702 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 2.03D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 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) = -1244.90372061 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19912 -19.18737 -19.17273 -19.13584 -19.13241 Alpha occ. eigenvalues -- -14.32568 -10.32159 -10.31915 -10.25953 -10.25367 Alpha occ. eigenvalues -- -10.23303 -10.22656 -10.22500 -10.21072 -10.20874 Alpha occ. eigenvalues -- -10.20625 -10.20607 -10.20125 -10.20044 -10.19359 Alpha occ. eigenvalues -- -10.19213 -10.19090 -10.18912 -10.18062 -10.18032 Alpha occ. eigenvalues -- -10.17260 -10.16805 -1.11432 -1.09717 -1.07494 Alpha occ. eigenvalues -- -1.02098 -1.01164 -0.93590 -0.88561 -0.85311 Alpha occ. eigenvalues -- -0.79903 -0.79111 -0.77754 -0.75352 -0.74874 Alpha occ. eigenvalues -- -0.73445 -0.72873 -0.71219 -0.67032 -0.65627 Alpha occ. eigenvalues -- -0.64324 -0.61961 -0.61424 -0.60963 -0.57995 Alpha occ. eigenvalues -- -0.57249 -0.53858 -0.53030 -0.50886 -0.49686 Alpha occ. eigenvalues -- -0.49061 -0.48935 -0.48685 -0.47994 -0.47912 Alpha occ. eigenvalues -- -0.47616 -0.46518 -0.46189 -0.45423 -0.44982 Alpha occ. eigenvalues -- -0.44469 -0.43630 -0.42538 -0.41862 -0.41672 Alpha occ. eigenvalues -- -0.41386 -0.41103 -0.40256 -0.40026 -0.39517 Alpha occ. eigenvalues -- -0.39195 -0.38874 -0.37768 -0.37650 -0.37529 Alpha occ. eigenvalues -- -0.36692 -0.35963 -0.35713 -0.35152 -0.34608 Alpha occ. eigenvalues -- -0.33845 -0.33208 -0.32102 -0.31607 -0.31462 Alpha occ. eigenvalues -- -0.30481 -0.29145 -0.27123 -0.26667 -0.25671 Alpha occ. eigenvalues -- -0.23557 -0.21404 -0.20905 Alpha virt. eigenvalues -- -0.00301 0.00468 0.00871 0.02049 0.02907 Alpha virt. eigenvalues -- 0.06680 0.08602 0.08903 0.09957 0.10220 Alpha virt. eigenvalues -- 0.11148 0.11228 0.11746 0.12535 0.13036 Alpha virt. eigenvalues -- 0.13265 0.13790 0.14532 0.14826 0.15129 Alpha virt. eigenvalues -- 0.15715 0.16653 0.16755 0.16842 0.17067 Alpha virt. eigenvalues -- 0.17250 0.17968 0.18507 0.18836 0.19461 Alpha virt. eigenvalues -- 0.19914 0.20875 0.21812 0.22141 0.22654 Alpha virt. eigenvalues -- 0.22863 0.23416 0.24044 0.24434 0.24813 Alpha virt. eigenvalues -- 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0.000010 0.609249 -0.004472 0.002908 41 H 0.000001 0.000000 0.000000 -0.004472 0.612396 -0.039237 42 O 0.000004 0.000002 0.000000 0.002908 -0.039237 8.317707 43 H 0.000000 0.000000 0.000000 0.003025 0.000981 -0.000058 44 H 0.000000 0.000000 0.000000 -0.000003 0.000003 0.000001 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 47 O 0.000000 0.000000 0.000000 0.000000 0.000012 -0.002284 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 49 H 0.000005 0.000003 0.000000 0.000000 0.000000 0.000109 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 43 44 45 46 47 48 1 C 0.000000 0.000000 0.000000 0.000000 -0.073496 0.350050 2 C 0.000000 0.000000 0.000000 0.000000 0.576904 -0.019617 3 O 0.000000 0.000000 0.000000 0.000000 -0.075922 0.003080 4 C 0.000005 0.000000 0.000085 0.000014 0.015367 -0.000128 5 C 0.000024 0.000015 -0.000408 -0.000269 0.003180 0.000000 6 C 0.007460 0.000809 -0.001465 -0.001532 -0.001736 0.000000 7 C -0.000089 0.003068 -0.031765 -0.029365 -0.000055 0.000000 8 C -0.000003 -0.000181 -0.003248 -0.000634 0.000030 0.000000 9 C 0.000000 0.000003 -0.000034 0.000006 -0.000432 0.000047 10 H 0.000000 0.000000 -0.000003 0.000000 -0.000007 0.000013 11 H 0.000000 -0.000006 0.002339 0.002534 0.000000 0.000000 12 C 0.004820 -0.033328 0.347745 0.351380 0.000000 0.000000 13 C -0.039176 0.370751 -0.024564 -0.028683 0.000000 0.000000 14 C 0.361544 -0.054471 -0.001193 0.004933 0.000000 0.000000 15 C -0.039965 0.004587 0.000743 0.000467 0.000014 0.000000 16 C -0.004934 -0.000152 -0.000080 0.000612 -0.000015 0.000000 17 H -0.000086 0.000021 -0.000001 -0.000024 0.000146 0.000000 18 H 0.003020 -0.000045 0.000005 -0.000010 0.000000 0.000000 19 C 0.000066 0.006248 0.000118 -0.000115 0.000000 0.000000 20 N -0.005108 -0.041687 0.003726 0.003424 0.000000 0.000000 21 C 0.002425 -0.007439 -0.000172 0.000184 0.000000 0.000000 22 H -0.000087 0.000176 0.000003 -0.000038 0.000000 0.000000 23 H 0.003808 -0.001146 0.000008 0.000038 0.000000 0.000000 24 H 0.000378 0.007241 -0.000021 -0.000023 0.000000 0.000000 25 H -0.000012 0.000019 0.000169 -0.001230 0.000000 0.000000 26 H -0.000055 -0.000160 0.000000 -0.000174 0.000000 0.000000 27 C -0.004418 -0.000146 0.000000 0.000011 0.000098 0.000000 28 C 0.001127 0.000012 0.000009 0.000000 -0.000002 0.000000 29 C -0.007004 -0.000110 0.000059 0.000006 0.000000 0.000000 30 C -0.041372 -0.001404 0.001897 0.000026 0.000000 0.000000 31 H 0.002949 0.003444 0.002262 -0.000078 0.000000 0.000000 32 H -0.000210 0.000000 -0.000008 0.000000 0.000000 0.000000 33 O -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 34 C -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 35 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.003025 -0.000003 0.000000 0.000000 0.000000 0.000000 41 H 0.000981 0.000003 0.000000 0.000000 0.000012 0.000000 42 O -0.000058 0.000001 0.000002 0.000001 -0.002284 0.000001 43 H 0.611164 -0.003934 -0.000094 -0.000071 0.000000 0.000000 44 H -0.003934 0.626724 -0.007347 -0.000192 0.000000 0.000000 45 H -0.000094 -0.007347 0.590463 -0.030388 0.000000 0.000000 46 H -0.000071 -0.000192 -0.030388 0.559401 0.000000 0.000000 47 O 0.000000 0.000000 0.000000 0.000000 8.001996 0.001452 48 H 0.000000 0.000000 0.000000 0.000000 0.001452 0.534701 49 H 0.000000 0.000000 0.000000 0.000000 0.000849 -0.021912 50 H 0.000000 0.000000 0.000000 0.000000 0.002792 -0.024121 49 50 1 C 0.354359 0.358445 2 C -0.020514 -0.022701 3 O 0.002255 0.003118 4 C 0.000044 -0.000065 5 C 0.000017 0.000008 6 C 0.000001 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C -0.000008 0.000003 10 H 0.000002 0.000001 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 C 0.000000 0.000000 14 C 0.000000 0.000000 15 C 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 C 0.000000 0.000000 20 N 0.000000 0.000000 21 C 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 C -0.000003 0.000000 28 C 0.000000 0.000000 29 C 0.000000 0.000000 30 C 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 O 0.000001 0.000000 34 C 0.000000 0.000000 35 O 0.000000 0.000000 36 C 0.000004 0.000000 37 H 0.000005 0.000000 38 H 0.000003 0.000000 39 H 0.000000 0.000000 40 H 0.000000 0.000000 41 H 0.000000 0.000000 42 O 0.000109 0.000002 43 H 0.000000 0.000000 44 H 0.000000 0.000000 45 H 0.000000 0.000000 46 H 0.000000 0.000000 47 O 0.000849 0.002792 48 H -0.021912 -0.024121 49 H 0.525390 -0.023438 50 H -0.023438 0.526219 Mulliken charges: 1 1 C -0.526994 2 C 0.610929 3 O -0.521286 4 C 0.309453 5 C 0.381788 6 C 0.014987 7 C 0.188767 8 C -0.229199 9 C -0.180101 10 H 0.128582 11 H 0.115794 12 C -0.374778 13 C 0.009237 14 C -0.149979 15 C -0.022720 16 C -0.284655 17 H 0.159665 18 H 0.132292 19 C -0.163412 20 N -0.362731 21 C -0.305900 22 H 0.149619 23 H 0.124229 24 H 0.146597 25 H 0.155817 26 H 0.141964 27 C 0.070699 28 C 0.121423 29 C -0.139984 30 C -0.113490 31 H 0.128619 32 H 0.145730 33 O -0.473977 34 C 0.603727 35 O -0.457786 36 C -0.526338 37 H 0.178531 38 H 0.182486 39 H 0.187727 40 H 0.162319 41 H 0.141618 42 O -0.542865 43 H 0.143896 44 H 0.128630 45 H 0.151159 46 H 0.169792 47 O -0.448891 48 H 0.176433 49 H 0.182836 50 H 0.179739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012014 2 C 0.610929 3 O -0.521286 4 C 0.309453 5 C 0.381788 6 C 0.014987 7 C 0.188767 8 C -0.113405 9 C -0.051519 12 C -0.053827 13 C 0.137867 14 C -0.006082 15 C -0.022720 16 C 0.007301 19 C 0.134370 20 N -0.362731 21 C 0.114546 27 C 0.212317 28 C 0.283742 29 C 0.005746 30 C 0.015129 33 O -0.473977 34 C 0.603727 35 O -0.457786 36 C 0.022405 42 O -0.542865 47 O -0.448891 Electronic spatial extent (au): = 8946.3723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0447 Y= -0.0474 Z= 0.7429 Tot= 0.7458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.2903 YY= -169.0237 ZZ= -151.9927 XY= 6.2149 XZ= -0.9277 YZ= -8.0637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.4786 YY= -16.2548 ZZ= 0.7762 XY= 6.2149 XZ= -0.9277 YZ= -8.0637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -141.6501 YYY= -82.6329 ZZZ= 0.1420 XYY= -6.3992 XXY= 9.6917 XXZ= -13.4012 XZZ= 3.9549 YZZ= 11.9609 YYZ= 7.7813 XYZ= 4.5332 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5913.8932 YYYY= -4560.6876 ZZZZ= -1306.8989 XXXY= 37.5279 XXXZ= 13.2897 YYYX= 186.6452 YYYZ= -109.9417 ZZZX= 1.3708 ZZZY= -4.9591 XXYY= -1582.2916 XXZZ= -1212.9764 YYZZ= -897.3127 XXYZ= 24.9538 YYXZ= 10.2153 ZZXY= -34.3857 N-N= 2.698984434670D+03 E-N=-8.297495773826D+03 KE= 1.234134218735D+03 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003809720 0.001872670 -0.012875310 2 6 -0.017037954 -0.001100265 -0.011466177 3 8 -0.000925812 0.004103687 -0.016620530 4 6 -0.008403931 0.000214661 -0.023774604 5 6 -0.016213257 -0.028726426 -0.025499683 6 6 -0.021992733 -0.033509814 0.026033711 7 6 0.003655853 -0.009400708 0.051888073 8 6 0.035638742 0.048443684 0.030890238 9 6 0.023675750 0.060726491 -0.033107957 10 1 -0.005141083 -0.008297364 0.001886577 11 1 -0.004882357 -0.005101858 -0.005803488 12 6 0.011769829 0.006704391 0.002427450 13 6 0.011066263 0.001456409 0.015120519 14 6 0.005055382 -0.015422031 -0.004101619 15 6 -0.004042945 0.001542014 -0.004455887 16 6 -0.017782317 -0.005430320 -0.004704050 17 1 0.007390604 -0.005611764 0.006915434 18 1 0.003176284 0.008002468 -0.001863070 19 6 -0.012824329 0.016139849 -0.003501980 20 7 -0.001278213 -0.004340954 0.009537385 21 6 -0.004343569 -0.006004381 0.011368274 22 1 0.008603803 -0.001396382 -0.007903486 23 1 0.001446951 0.001288376 0.007406598 24 1 -0.006375896 0.004309053 -0.009242063 25 1 0.000090535 -0.010643607 0.002528126 26 1 0.012432233 -0.002727296 -0.002580002 27 6 -0.015607825 -0.021022523 0.000425547 28 6 0.007192898 -0.017555173 0.015804588 29 6 0.015795222 0.003180512 0.002256403 30 6 0.010697608 -0.003281171 -0.000897977 31 1 -0.007247876 -0.003345302 -0.004595288 32 1 -0.010679308 -0.001052714 0.002540155 33 8 -0.002508561 0.007151287 -0.034416015 34 6 0.007939780 -0.008936937 0.021869055 35 8 -0.002538834 -0.000309070 0.002638941 36 6 -0.001711802 0.001064030 -0.013382391 37 1 0.008827750 0.006559926 0.006776939 38 1 -0.011470155 -0.004963395 0.003192631 39 1 -0.005707226 0.009981134 0.011124473 40 1 0.001357159 0.006980273 -0.006131063 41 1 0.011445645 0.009533689 -0.000332863 42 8 -0.004458080 -0.001646851 -0.014875580 43 1 -0.001141184 0.009697098 0.002748372 44 1 -0.009997583 0.002873272 -0.006925929 45 1 -0.010388702 -0.000071541 0.001875205 46 1 0.003073879 -0.012226770 -0.003201126 47 8 0.011332639 0.000722057 -0.001228114 48 1 -0.003081227 -0.011356995 0.003532628 49 1 -0.002175339 0.011406941 0.004418922 50 1 0.012103006 -0.000472359 0.008280011 ------------------------------------------------------------------- Cartesian Forces: Max 0.060726491 RMS 0.013550198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067018568 RMS 0.009404040 Search for a local minimum. Step number 1 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00517 0.00524 0.00575 0.00644 0.00793 Eigenvalues --- 0.00927 0.00932 0.00973 0.01179 0.01271 Eigenvalues --- 0.01284 0.01398 0.01425 0.01731 0.01825 Eigenvalues --- 0.02109 0.02141 0.02153 0.02169 0.02381 Eigenvalues --- 0.02574 0.02674 0.02771 0.02794 0.02802 Eigenvalues --- 0.02827 0.03087 0.03521 0.03675 0.03917 Eigenvalues --- 0.04120 0.04301 0.04472 0.04596 0.04951 Eigenvalues --- 0.05304 0.05410 0.05513 0.05640 0.05879 Eigenvalues --- 0.06082 0.06715 0.06789 0.06837 0.07031 Eigenvalues --- 0.07031 0.07239 0.07255 0.07341 0.07496 Eigenvalues --- 0.07602 0.07890 0.08144 0.08824 0.09432 Eigenvalues --- 0.09634 0.09682 0.10526 0.11054 0.12153 Eigenvalues --- 0.14063 0.14847 0.15631 0.15985 0.15988 Eigenvalues --- 0.15992 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17050 0.17413 0.19562 0.21619 Eigenvalues --- 0.22552 0.22737 0.23726 0.24503 0.24888 Eigenvalues --- 0.24986 0.24988 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25700 0.26663 0.26977 Eigenvalues --- 0.27431 0.27849 0.29097 0.29652 0.30282 Eigenvalues --- 0.30533 0.30776 0.30907 0.31720 0.31786 Eigenvalues --- 0.31930 0.31944 0.31945 0.31986 0.32040 Eigenvalues --- 0.32083 0.32090 0.32139 0.32152 0.32157 Eigenvalues --- 0.32162 0.32182 0.32186 0.32231 0.32244 Eigenvalues --- 0.32330 0.32399 0.33318 0.33336 0.33359 Eigenvalues --- 0.33409 0.34186 0.35185 0.37242 0.38101 Eigenvalues --- 0.42439 0.45583 0.47562 0.50057 0.51280 Eigenvalues --- 0.51741 0.51924 0.53481 0.54920 0.55516 Eigenvalues --- 0.55910 0.56217 0.98324 0.99543 RFO step: Lambda=-5.76756851D-02 EMin= 5.17426952D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.07552698 RMS(Int)= 0.00084267 Iteration 2 RMS(Cart)= 0.00164481 RMS(Int)= 0.00007008 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00007007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 -0.00336 0.00000 -0.00781 -0.00781 2.85410 R2 2.10505 -0.01178 0.00000 -0.02650 -0.02650 2.07855 R3 2.10513 -0.01199 0.00000 -0.02696 -0.02696 2.07817 R4 2.10423 -0.01425 0.00000 -0.03200 -0.03200 2.07223 R5 2.57972 0.00574 0.00000 0.00850 0.00850 2.58822 R6 2.28822 -0.01001 0.00000 -0.00811 -0.00811 2.28011 R7 2.58148 0.02663 0.00000 0.03952 0.03952 2.62100 R8 2.54280 0.05433 0.00000 0.07441 0.07437 2.61718 R9 2.54912 0.05557 0.00000 0.07746 0.07753 2.62664 R10 2.51974 0.04800 0.00000 0.06909 0.06909 2.58883 R11 2.57113 0.00895 0.00000 0.01827 0.01839 2.58953 R12 2.52469 0.04845 0.00000 0.07005 0.07005 2.59474 R13 2.83671 0.00669 0.00000 0.01747 0.01735 2.85406 R14 2.53924 0.06702 0.00000 0.09273 0.09277 2.63201 R15 2.85317 0.00575 0.00000 0.01937 0.01951 2.87268 R16 2.54149 0.05896 0.00000 0.08172 0.08182 2.62331 R17 2.08496 -0.00900 0.00000 -0.01965 -0.01965 2.06531 R18 2.08465 -0.00950 0.00000 -0.02074 -0.02074 2.06391 R19 2.93347 0.00685 0.00000 0.01372 0.01379 2.94726 R20 2.10870 -0.01018 0.00000 -0.02301 -0.02301 2.08569 R21 2.10692 -0.01183 0.00000 -0.02667 -0.02667 2.08025 R22 2.92555 0.01087 0.00000 0.02009 0.02005 2.94560 R23 2.77448 0.00531 0.00000 0.00975 0.00974 2.78422 R24 2.11238 -0.01214 0.00000 -0.02759 -0.02759 2.08479 R25 2.88884 0.01165 0.00000 0.02865 0.02855 2.91739 R26 2.85115 0.00547 0.00000 0.01128 0.01119 2.86234 R27 2.10548 -0.00760 0.00000 -0.01710 -0.01710 2.08838 R28 2.90171 0.00582 0.00000 0.01568 0.01569 2.91740 R29 2.92740 0.00930 0.00000 0.01514 0.01510 2.94249 R30 2.10945 -0.01154 0.00000 -0.02611 -0.02611 2.08334 R31 2.10567 -0.00880 0.00000 -0.01981 -0.01981 2.08586 R32 2.90147 0.00401 0.00000 0.00776 0.00774 2.90921 R33 2.75544 0.00751 0.00000 0.01317 0.01317 2.76861 R34 2.10680 -0.01076 0.00000 -0.02426 -0.02426 2.08254 R35 2.10972 -0.01233 0.00000 -0.02792 -0.02792 2.08180 R36 2.75483 0.00247 0.00000 0.00490 0.00490 2.75973 R37 2.10770 -0.01163 0.00000 -0.02625 -0.02625 2.08145 R38 2.10244 -0.00584 0.00000 -0.01309 -0.01309 2.08935 R39 2.10590 -0.01168 0.00000 -0.02630 -0.02630 2.07960 R40 2.93013 0.00325 0.00000 0.00816 0.00821 2.93834 R41 2.11359 -0.01469 0.00000 -0.03345 -0.03345 2.08014 R42 2.70251 0.01798 0.00000 0.02912 0.02909 2.73161 R43 2.85619 0.00257 0.00000 0.00378 0.00378 2.85997 R44 2.68369 0.00044 0.00000 0.00077 0.00077 2.68446 R45 2.10946 -0.00886 0.00000 -0.02005 -0.02005 2.08942 R46 2.53529 -0.00527 0.00000 -0.00921 -0.00931 2.52598 R47 2.08339 -0.01048 0.00000 -0.02284 -0.02284 2.06055 R48 2.08426 -0.00914 0.00000 -0.01993 -0.01993 2.06433 R49 2.58596 -0.01910 0.00000 -0.02858 -0.02858 2.55738 R50 2.29318 0.00058 0.00000 0.00048 0.00048 2.29365 R51 2.86912 -0.00807 0.00000 -0.01896 -0.01896 2.85016 R52 2.10120 -0.01068 0.00000 -0.02388 -0.02388 2.07732 R53 2.10400 -0.01133 0.00000 -0.02544 -0.02544 2.07856 R54 2.10557 -0.01453 0.00000 -0.03271 -0.03271 2.07286 A1 1.92529 0.00138 0.00000 0.00467 0.00468 1.92997 A2 1.92384 -0.00029 0.00000 -0.00240 -0.00240 1.92144 A3 1.93122 -0.00436 0.00000 -0.01507 -0.01506 1.91617 A4 1.90605 -0.00244 0.00000 -0.01345 -0.01345 1.89259 A5 1.88937 0.00270 0.00000 0.01301 0.01304 1.90241 A6 1.88722 0.00309 0.00000 0.01357 0.01357 1.90079 A7 1.91939 0.00074 0.00000 0.00209 0.00206 1.92146 A8 2.17730 0.00587 0.00000 0.01631 0.01628 2.19358 A9 2.18646 -0.00660 0.00000 -0.01829 -0.01832 2.16814 A10 2.02406 0.01342 0.00000 0.03724 0.03724 2.06131 A11 2.12416 0.00419 0.00000 0.01098 0.01095 2.13511 A12 2.12680 -0.00812 0.00000 -0.02314 -0.02316 2.10365 A13 2.03185 0.00390 0.00000 0.01175 0.01169 2.04354 A14 2.09915 0.00193 0.00000 -0.00038 -0.00056 2.09860 A15 2.21695 0.00619 0.00000 0.00993 0.01004 2.22698 A16 1.96455 -0.00816 0.00000 -0.00947 -0.00941 1.95514 A17 2.16048 0.00005 0.00000 -0.00201 -0.00202 2.15846 A18 1.91639 -0.00083 0.00000 -0.00331 -0.00332 1.91307 A19 2.20476 0.00073 0.00000 0.00482 0.00479 2.20955 A20 2.02854 0.00154 0.00000 0.00361 0.00353 2.03207 A21 2.09191 -0.01122 0.00000 -0.02342 -0.02336 2.06856 A22 2.16021 0.00964 0.00000 0.01930 0.01930 2.17951 A23 2.10429 -0.00240 0.00000 -0.00159 -0.00150 2.10279 A24 2.08808 0.00282 0.00000 0.00720 0.00716 2.09524 A25 2.09016 -0.00042 0.00000 -0.00545 -0.00550 2.08466 A26 2.14040 -0.00511 0.00000 -0.01208 -0.01196 2.12844 A27 2.07086 -0.00032 0.00000 -0.00528 -0.00534 2.06552 A28 2.07122 0.00541 0.00000 0.01723 0.01717 2.08839 A29 1.98639 0.00640 0.00000 0.01587 0.01591 2.00230 A30 1.85613 0.00038 0.00000 0.01235 0.01232 1.86845 A31 1.92364 0.00070 0.00000 0.00912 0.00916 1.93280 A32 1.89746 -0.00229 0.00000 -0.00353 -0.00385 1.89360 A33 1.94131 -0.00615 0.00000 -0.03105 -0.03109 1.91022 A34 1.85178 0.00086 0.00000 -0.00213 -0.00239 1.84939 A35 1.95445 0.00365 0.00000 0.00392 0.00380 1.95825 A36 1.91805 0.00020 0.00000 0.00550 0.00552 1.92356 A37 1.85978 -0.00136 0.00000 0.00473 0.00480 1.86458 A38 1.96228 -0.00168 0.00000 -0.00261 -0.00254 1.95974 A39 1.89162 -0.00004 0.00000 0.00112 0.00102 1.89264 A40 1.87271 -0.00097 0.00000 -0.01314 -0.01317 1.85954 A41 1.85707 0.00064 0.00000 -0.00103 -0.00108 1.85599 A42 2.00367 0.00070 0.00000 0.00296 0.00283 2.00650 A43 1.93787 -0.00280 0.00000 -0.01806 -0.01800 1.91986 A44 1.87756 0.00157 0.00000 0.01515 0.01514 1.89271 A45 1.93050 -0.00049 0.00000 -0.00192 -0.00204 1.92846 A46 1.85689 0.00045 0.00000 0.00373 0.00369 1.86059 A47 1.83957 0.00033 0.00000 0.00566 0.00567 1.84524 A48 1.93264 -0.00083 0.00000 -0.00041 -0.00038 1.93225 A49 1.72150 0.00213 0.00000 0.00573 0.00568 1.72718 A50 1.94196 -0.00084 0.00000 -0.00649 -0.00651 1.93544 A51 2.06372 -0.00122 0.00000 -0.00602 -0.00604 2.05768 A52 1.94622 0.00071 0.00000 0.00357 0.00358 1.94979 A53 1.92329 -0.00080 0.00000 -0.00230 -0.00231 1.92098 A54 1.89689 0.00072 0.00000 0.00268 0.00271 1.89960 A55 1.94848 -0.00056 0.00000 -0.00535 -0.00537 1.94311 A56 1.85829 -0.00025 0.00000 -0.00113 -0.00114 1.85715 A57 1.90941 0.00193 0.00000 0.00615 0.00615 1.91555 A58 1.92535 -0.00106 0.00000 0.00012 0.00012 1.92547 A59 1.98202 0.00289 0.00000 0.01174 0.01180 1.99382 A60 1.90418 -0.00010 0.00000 -0.00341 -0.00343 1.90075 A61 1.91853 -0.00002 0.00000 0.00523 0.00530 1.92383 A62 1.90491 -0.00082 0.00000 -0.00521 -0.00521 1.89970 A63 1.92460 -0.00373 0.00000 -0.01864 -0.01868 1.90592 A64 1.82267 0.00170 0.00000 0.01014 0.01009 1.83276 A65 1.95402 -0.00127 0.00000 -0.00627 -0.00636 1.94765 A66 1.97354 0.00148 0.00000 0.00613 0.00606 1.97961 A67 1.94110 0.00125 0.00000 0.01545 0.01546 1.95656 A68 1.91535 -0.00237 0.00000 -0.00868 -0.00875 1.90660 A69 1.97483 0.00799 0.00000 0.03196 0.03203 2.00686 A70 1.93693 -0.00458 0.00000 -0.01921 -0.01919 1.91774 A71 1.87906 -0.00171 0.00000 -0.00437 -0.00439 1.87466 A72 1.85813 0.00277 0.00000 0.00951 0.00939 1.86752 A73 1.89502 -0.00229 0.00000 -0.01001 -0.00987 1.88515 A74 1.96904 -0.00654 0.00000 -0.01464 -0.01454 1.95450 A75 1.95513 0.00130 0.00000 0.00588 0.00584 1.96098 A76 1.83943 0.00592 0.00000 0.00935 0.00928 1.84871 A77 1.88545 0.00190 0.00000 -0.00043 -0.00044 1.88501 A78 1.94816 0.00146 0.00000 0.01086 0.01087 1.95902 A79 1.86450 -0.00389 0.00000 -0.01044 -0.01038 1.85411 A80 1.96279 0.00756 0.00000 0.02491 0.02489 1.98768 A81 1.89900 -0.00545 0.00000 -0.01410 -0.01411 1.88489 A82 1.86341 -0.00041 0.00000 -0.00393 -0.00415 1.85927 A83 1.97047 -0.00038 0.00000 -0.00269 -0.00269 1.96779 A84 1.85837 -0.00155 0.00000 0.00382 0.00384 1.86221 A85 1.90578 0.00022 0.00000 -0.00851 -0.00860 1.89718 A86 2.11817 -0.00123 0.00000 -0.00681 -0.00676 2.11140 A87 2.07345 -0.00275 0.00000 -0.00999 -0.01001 2.06344 A88 2.09044 0.00391 0.00000 0.01656 0.01653 2.10697 A89 2.10561 -0.00017 0.00000 -0.00319 -0.00324 2.10237 A90 2.07716 0.00083 0.00000 0.00447 0.00450 2.08166 A91 2.10022 -0.00063 0.00000 -0.00125 -0.00122 2.09900 A92 2.16362 -0.03245 0.00000 -0.09002 -0.09002 2.07360 A93 2.12710 0.00977 0.00000 0.02736 0.02728 2.15438 A94 2.04097 -0.02636 0.00000 -0.07286 -0.07294 1.96803 A95 2.11414 0.01666 0.00000 0.04647 0.04639 2.16054 A96 1.96705 -0.00140 0.00000 -0.00770 -0.00781 1.95924 A97 1.93728 -0.00025 0.00000 -0.00398 -0.00408 1.93319 A98 1.91236 -0.00739 0.00000 -0.02390 -0.02389 1.88846 A99 1.92829 -0.00314 0.00000 -0.02103 -0.02123 1.90706 A100 1.85357 0.00705 0.00000 0.03312 0.03312 1.88669 A101 1.86030 0.00575 0.00000 0.02687 0.02687 1.88717 A102 1.86710 0.00191 0.00000 0.00425 0.00415 1.87125 D1 -1.00770 0.00183 0.00000 0.01561 0.01564 -0.99206 D2 2.14251 0.00087 0.00000 0.00323 0.00318 2.14569 D3 1.09859 -0.00050 0.00000 0.00030 0.00033 1.09892 D4 -2.03439 -0.00147 0.00000 -0.01208 -0.01212 -2.04651 D5 -3.09795 0.00037 0.00000 0.00604 0.00609 -3.09185 D6 0.05226 -0.00059 0.00000 -0.00634 -0.00636 0.04590 D7 -3.00777 -0.00102 0.00000 -0.01170 -0.01159 -3.01936 D8 0.12515 0.00002 0.00000 0.00097 0.00085 0.12600 D9 1.05625 0.00194 0.00000 0.02081 0.02074 1.07698 D10 -2.11561 0.00039 0.00000 0.00431 0.00439 -2.11122 D11 3.12227 -0.00096 0.00000 -0.00592 -0.00604 3.11623 D12 0.06313 0.00006 0.00000 -0.00659 -0.00680 0.05634 D13 0.00938 0.00071 0.00000 0.01031 0.01035 0.01973 D14 -3.04976 0.00173 0.00000 0.00964 0.00960 -3.04017 D15 -3.08727 0.00208 0.00000 0.01771 0.01755 -3.06972 D16 0.01337 0.00148 0.00000 0.01425 0.01416 0.02753 D17 0.02557 0.00063 0.00000 0.00207 0.00207 0.02764 D18 3.12622 0.00003 0.00000 -0.00140 -0.00133 3.12489 D19 -0.05518 -0.00199 0.00000 -0.01723 -0.01723 -0.07241 D20 -3.14011 -0.00118 0.00000 -0.00822 -0.00827 3.13481 D21 3.01515 -0.00230 0.00000 -0.01584 -0.01577 2.99938 D22 -0.06978 -0.00148 0.00000 -0.00683 -0.00681 -0.07659 D23 2.83290 0.00293 0.00000 0.01664 0.01658 2.84948 D24 -0.23159 0.00354 0.00000 0.01573 0.01561 -0.21599 D25 0.06173 0.00161 0.00000 0.01024 0.01024 0.07197 D26 -3.00640 0.00183 0.00000 0.01670 0.01657 -2.98983 D27 3.13714 0.00060 0.00000 -0.00061 -0.00059 3.13655 D28 0.06901 0.00082 0.00000 0.00586 0.00574 0.07475 D29 2.44650 -0.00057 0.00000 -0.00490 -0.00487 2.44162 D30 -1.73476 -0.00183 0.00000 -0.00951 -0.00949 -1.74425 D31 0.30731 -0.00026 0.00000 -0.00275 -0.00272 0.30459 D32 -0.63665 0.00030 0.00000 0.00468 0.00470 -0.63194 D33 1.46528 -0.00096 0.00000 0.00008 0.00009 1.46537 D34 -2.77583 0.00061 0.00000 0.00684 0.00686 -2.76898 D35 -0.02494 -0.00012 0.00000 0.00272 0.00276 -0.02218 D36 -3.12758 -0.00023 0.00000 -0.00207 -0.00206 -3.12963 D37 3.04000 -0.00135 0.00000 -0.00606 -0.00607 3.03394 D38 -0.06263 -0.00145 0.00000 -0.01084 -0.01088 -0.07352 D39 -0.00219 -0.00090 0.00000 -0.01324 -0.01322 -0.01541 D40 2.08640 0.00028 0.00000 0.00005 0.00018 2.08657 D41 -2.19697 0.00183 0.00000 0.00869 0.00874 -2.18823 D42 -3.06449 -0.00020 0.00000 -0.00537 -0.00539 -3.06988 D43 -0.97591 0.00097 0.00000 0.00792 0.00800 -0.96790 D44 1.02391 0.00253 0.00000 0.01656 0.01657 1.04048 D45 -0.01768 -0.00091 0.00000 -0.00871 -0.00870 -0.02639 D46 -3.11832 -0.00018 0.00000 -0.00474 -0.00475 -3.12307 D47 3.08491 -0.00074 0.00000 -0.00364 -0.00364 3.08127 D48 -0.01573 -0.00001 0.00000 0.00033 0.00031 -0.01541 D49 0.52950 0.00105 0.00000 0.01233 0.01250 0.54200 D50 -1.66456 0.00040 0.00000 0.00869 0.00879 -1.65576 D51 2.59501 0.00219 0.00000 0.01879 0.01889 2.61390 D52 -1.53553 -0.00185 0.00000 -0.01066 -0.01051 -1.54603 D53 2.55361 -0.00249 0.00000 -0.01430 -0.01421 2.53939 D54 0.52999 -0.00071 0.00000 -0.00420 -0.00412 0.52587 D55 2.71490 0.00201 0.00000 0.01181 0.01179 2.72669 D56 0.52085 0.00137 0.00000 0.00817 0.00808 0.52893 D57 -1.50277 0.00315 0.00000 0.01827 0.01817 -1.48459 D58 -1.10360 -0.00151 0.00000 0.00027 0.00035 -1.10325 D59 0.97105 0.00131 0.00000 0.02026 0.02029 0.99134 D60 3.07790 0.00027 0.00000 0.01347 0.01347 3.09137 D61 1.06600 0.00028 0.00000 0.00860 0.00868 1.07469 D62 3.14065 0.00311 0.00000 0.02859 0.02862 -3.11391 D63 -1.03568 0.00207 0.00000 0.02180 0.02180 -1.01388 D64 3.13308 -0.00195 0.00000 -0.00850 -0.00843 3.12465 D65 -1.07546 0.00088 0.00000 0.01148 0.01151 -1.06395 D66 1.03139 -0.00016 0.00000 0.00470 0.00469 1.03609 D67 1.15944 0.00363 0.00000 0.00789 0.00786 1.16729 D68 -2.91457 0.00549 0.00000 0.02872 0.02864 -2.88592 D69 -1.03014 -0.00006 0.00000 0.00048 0.00052 -1.02963 D70 1.17904 0.00180 0.00000 0.02131 0.02131 1.20034 D71 -3.10831 0.00160 0.00000 0.00911 0.00911 -3.09920 D72 -0.89913 0.00345 0.00000 0.02994 0.02990 -0.86923 D73 1.09391 -0.00073 0.00000 -0.00833 -0.00838 1.08554 D74 -1.00188 0.00052 0.00000 -0.00776 -0.00781 -1.00969 D75 2.99543 0.00154 0.00000 -0.00039 -0.00054 2.99489 D76 -1.06156 -0.00282 0.00000 -0.01980 -0.01979 -1.08135 D77 3.12583 -0.00157 0.00000 -0.01922 -0.01922 3.10661 D78 0.83995 -0.00055 0.00000 -0.01185 -0.01195 0.82800 D79 -3.08284 -0.00400 0.00000 -0.03188 -0.03184 -3.11468 D80 1.10455 -0.00275 0.00000 -0.03130 -0.03127 1.07328 D81 -1.18132 -0.00173 0.00000 -0.02393 -0.02400 -1.20533 D82 -2.75128 -0.00213 0.00000 -0.00375 -0.00370 -2.75498 D83 0.36931 -0.00107 0.00000 -0.00186 -0.00183 0.36747 D84 -0.68814 0.00020 0.00000 0.00728 0.00736 -0.68078 D85 2.43244 0.00125 0.00000 0.00917 0.00923 2.44167 D86 1.38110 0.00066 0.00000 0.01467 0.01476 1.39586 D87 -1.78150 0.00172 0.00000 0.01657 0.01663 -1.76488 D88 1.00811 0.00085 0.00000 0.00171 0.00169 1.00980 D89 3.03822 0.00052 0.00000 0.00060 0.00059 3.03881 D90 -1.11742 -0.00067 0.00000 -0.00088 -0.00089 -1.11830 D91 3.04791 0.00022 0.00000 0.00444 0.00444 3.05235 D92 -1.20516 -0.00011 0.00000 0.00333 0.00333 -1.20183 D93 0.92238 -0.00130 0.00000 0.00185 0.00186 0.92424 D94 -0.89023 -0.00164 0.00000 -0.00685 -0.00684 -0.89707 D95 1.13988 -0.00197 0.00000 -0.00796 -0.00794 1.13193 D96 -3.01576 -0.00316 0.00000 -0.00944 -0.00942 -3.02518 D97 1.70135 0.00208 0.00000 0.01954 0.01942 1.72077 D98 -2.44966 0.00070 0.00000 0.01252 0.01244 -2.43723 D99 -0.42857 0.00016 0.00000 0.00849 0.00846 -0.42011 D100 -0.26623 0.00077 0.00000 0.01139 0.01133 -0.25490 D101 1.86593 -0.00061 0.00000 0.00437 0.00435 1.87028 D102 -2.39616 -0.00114 0.00000 0.00034 0.00038 -2.39578 D103 -2.55019 0.00249 0.00000 0.02334 0.02326 -2.52693 D104 -0.41802 0.00111 0.00000 0.01632 0.01628 -0.40174 D105 1.60307 0.00058 0.00000 0.01229 0.01230 1.61538 D106 -0.85244 -0.00136 0.00000 -0.00500 -0.00503 -0.85747 D107 1.27651 -0.00053 0.00000 -0.00620 -0.00623 1.27028 D108 -3.01775 0.00144 0.00000 0.00685 0.00680 -3.01095 D109 -2.98596 -0.00132 0.00000 -0.00277 -0.00276 -2.98873 D110 -0.85701 -0.00048 0.00000 -0.00396 -0.00396 -0.86097 D111 1.13191 0.00149 0.00000 0.00908 0.00907 1.14098 D112 1.25861 -0.00155 0.00000 -0.00510 -0.00511 1.25351 D113 -2.89562 -0.00071 0.00000 -0.00630 -0.00630 -2.90192 D114 -0.90670 0.00126 0.00000 0.00675 0.00673 -0.89997 D115 0.90229 0.00235 0.00000 0.00274 0.00269 0.90498 D116 -1.32436 0.00038 0.00000 -0.01295 -0.01295 -1.33731 D117 -1.22625 0.00111 0.00000 0.00292 0.00290 -1.22335 D118 2.83028 -0.00086 0.00000 -0.01276 -0.01274 2.81754 D119 3.06431 0.00158 0.00000 0.00388 0.00379 3.06810 D120 0.83765 -0.00040 0.00000 -0.01181 -0.01185 0.82580 D121 2.94573 -0.00084 0.00000 -0.00739 -0.00741 2.93832 D122 -1.23843 0.00062 0.00000 0.00218 0.00218 -1.23625 D123 0.89687 -0.00002 0.00000 -0.00213 -0.00228 0.89458 D124 -1.12144 -0.00034 0.00000 0.00182 0.00192 -1.11952 D125 0.97759 0.00112 0.00000 0.01139 0.01150 0.98909 D126 3.11289 0.00048 0.00000 0.00708 0.00704 3.11992 D127 -0.48246 -0.00131 0.00000 -0.00536 -0.00545 -0.48791 D128 -2.67884 -0.00212 0.00000 -0.00912 -0.00903 -2.68787 D129 1.54959 0.00067 0.00000 0.01036 0.01036 1.55995 D130 -2.65335 0.00010 0.00000 -0.00259 -0.00277 -2.65611 D131 1.43346 -0.00072 0.00000 -0.00635 -0.00635 1.42712 D132 -0.62130 0.00207 0.00000 0.01313 0.01305 -0.60825 D133 1.58500 0.00284 0.00000 0.00420 0.00398 1.58898 D134 -0.61137 0.00202 0.00000 0.00044 0.00039 -0.61098 D135 -2.66613 0.00481 0.00000 0.01992 0.01979 -2.64634 D136 0.42097 -0.00125 0.00000 -0.01357 -0.01363 0.40734 D137 -1.72239 0.00207 0.00000 -0.00806 -0.00828 -1.73067 D138 2.50334 0.00133 0.00000 -0.00718 -0.00735 2.49599 D139 0.69468 0.00299 0.00000 0.00439 0.00435 0.69902 D140 -2.49806 0.00172 0.00000 -0.00049 -0.00041 -2.49847 D141 2.85175 0.00132 0.00000 0.00295 0.00289 2.85464 D142 -0.34098 0.00005 0.00000 -0.00192 -0.00187 -0.34286 D143 -1.34039 0.00036 0.00000 -0.00659 -0.00675 -1.34714 D144 1.75006 -0.00091 0.00000 -0.01147 -0.01150 1.73856 D145 -2.77693 0.00372 0.00000 0.02166 0.02161 -2.75532 D146 1.31435 -0.00169 0.00000 0.00189 0.00193 1.31627 D147 -0.74920 0.00033 0.00000 0.00445 0.00447 -0.74474 D148 -0.06594 0.00045 0.00000 -0.00027 -0.00020 -0.06614 D149 3.09695 -0.00063 0.00000 -0.00225 -0.00216 3.09479 D150 3.12729 0.00193 0.00000 0.00543 0.00546 3.13275 D151 0.00698 0.00085 0.00000 0.00345 0.00350 0.01049 D152 0.00000 0.00096 0.00000 0.01165 0.01156 0.01156 D153 -3.09476 -0.00109 0.00000 -0.01300 -0.01291 -3.10767 D154 -1.01964 0.00382 0.00000 0.03225 0.03221 -0.98743 D155 1.15387 -0.00157 0.00000 -0.00439 -0.00429 1.14959 D156 -3.07942 0.00077 0.00000 0.01147 0.01150 -3.06792 D157 2.16842 0.00197 0.00000 0.00831 0.00820 2.17662 D158 -1.94126 -0.00342 0.00000 -0.02833 -0.02829 -1.96954 D159 0.10864 -0.00107 0.00000 -0.01247 -0.01250 0.09613 Item Value Threshold Converged? Maximum Force 0.067019 0.000450 NO RMS Force 0.009404 0.000300 NO Maximum Displacement 0.312488 0.001800 NO RMS Displacement 0.075247 0.001200 NO Predicted change in Energy=-3.144019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024540 0.137631 -0.115184 2 6 0 -0.034327 0.096418 1.393428 3 8 0 1.232618 0.088828 1.913681 4 6 0 1.376508 -0.096729 3.280635 5 6 0 0.955397 -1.250917 3.919855 6 6 0 1.145566 -1.401470 5.268162 7 6 0 1.818242 -0.493472 6.048153 8 6 0 2.243580 0.672233 5.415611 9 6 0 2.008813 0.864157 4.060939 10 1 0 2.363526 1.775592 3.574828 11 1 0 2.794438 1.430305 5.978054 12 6 0 2.136204 -0.867366 7.486893 13 6 0 1.624836 -2.274632 7.923393 14 6 0 1.603891 -3.287239 6.738540 15 6 0 0.591489 -2.734346 5.712520 16 6 0 -0.802218 -2.559993 6.353281 17 1 0 -1.490127 -2.080196 5.637746 18 1 0 -1.222661 -3.557520 6.568971 19 6 0 -0.725020 -1.722166 7.642512 20 7 0 0.311876 -2.157535 8.581544 21 6 0 -0.079490 -3.358754 9.314101 22 1 0 -0.954490 -3.131264 9.943249 23 1 0 -0.343445 -4.226279 8.681515 24 1 0 0.732339 -3.665517 9.990766 25 1 0 -0.542343 -0.669164 7.373633 26 1 0 -1.700297 -1.720744 8.154808 27 6 0 0.503994 -3.435377 4.324910 28 6 0 1.719431 -4.370333 4.067427 29 6 0 2.980974 -3.948234 4.789103 30 6 0 2.934258 -3.483056 6.041371 31 1 0 3.855986 -3.222824 6.566755 32 1 0 3.935873 -4.083086 4.280236 33 8 0 1.900278 -4.478235 2.662569 34 6 0 2.567258 -5.548345 2.171203 35 8 0 3.014162 -6.435713 2.868369 36 6 0 2.720656 -5.502024 0.671501 37 1 0 1.753122 -5.418716 0.156391 38 1 0 3.365155 -4.662815 0.371185 39 1 0 3.200259 -6.433705 0.347208 40 1 0 1.442357 -5.363548 4.466503 41 1 0 -0.414037 -4.032673 4.214734 42 8 0 0.414422 -2.372980 3.348811 43 1 0 1.286062 -4.282845 7.097780 44 1 0 2.327506 -2.646814 8.688138 45 1 0 3.234711 -0.846001 7.591682 46 1 0 1.750929 -0.105589 8.181926 47 8 0 -1.041070 0.076973 2.058207 48 1 0 0.597969 1.012200 -0.455973 49 1 0 0.513098 -0.769730 -0.499092 50 1 0 -0.991003 0.194839 -0.524912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510323 0.000000 3 O 2.361806 1.369624 0.000000 4 C 3.662558 2.364172 1.386974 0.000000 5 C 4.367619 3.029471 2.428271 1.384950 0.000000 6 C 5.710161 4.318492 3.671662 2.388712 1.369949 7 C 6.449991 5.044447 4.216146 2.830493 2.418238 8 C 5.983279 4.658151 3.691329 2.429246 2.755940 9 C 4.680297 3.446659 2.411292 1.389959 2.367093 10 H 4.665829 3.650731 2.623650 2.136900 3.355835 11 H 6.816956 5.549772 4.556092 3.408582 3.848013 12 C 7.953661 6.539909 5.726383 4.343228 3.776927 13 C 8.543926 7.142488 6.469653 5.134211 4.186222 14 C 7.822891 6.534762 5.900418 4.710431 3.537250 15 C 6.521643 5.201868 4.776247 3.672512 2.355131 16 C 7.057035 5.678583 5.555794 4.500629 3.274821 17 H 6.348951 4.987107 5.097711 4.208052 3.101522 18 H 7.738707 6.445901 6.402809 5.435614 4.133058 19 C 8.012648 6.544872 6.319141 5.107292 4.111453 20 N 8.999079 7.541165 7.096076 5.786190 4.792433 21 C 10.057184 8.641603 8.268836 7.011665 5.883184 22 H 10.621499 9.184991 8.923362 7.683253 6.592772 23 H 9.826547 8.479237 8.179712 7.012911 5.763087 24 H 10.821051 9.415633 8.921024 7.627388 6.537278 25 H 7.553454 6.050376 5.791037 4.556567 3.809232 26 H 8.649936 7.196790 7.129390 5.988464 5.020784 27 C 5.719327 4.621358 4.331852 3.605324 2.267091 28 C 6.378764 5.493432 4.975914 4.358936 3.215009 29 C 7.034687 6.081271 5.255727 4.436651 3.483400 30 C 7.712263 6.574838 5.717670 4.638476 3.660487 31 H 8.403627 7.274284 6.284918 5.169029 4.394077 32 H 7.241043 6.447046 5.505727 4.841549 4.127263 33 O 5.704430 5.126486 4.675967 4.455775 3.590146 34 C 6.635006 6.263907 5.798733 5.689362 4.911596 35 O 7.813340 7.357817 6.830444 6.560076 5.676817 36 C 6.300287 6.281215 5.917338 6.150734 5.633813 37 H 5.825354 5.928063 5.804484 6.182741 5.671911 38 H 5.868607 5.937319 5.431862 5.767908 5.480971 39 H 7.313102 7.362039 6.990628 7.217224 6.683151 40 H 7.298290 6.437050 6.024060 5.399074 4.177283 41 H 6.027601 5.015310 4.999308 4.423827 3.114558 42 O 4.295862 3.181638 2.964715 2.472160 1.370318 43 H 8.553297 7.311703 6.781538 5.665893 4.404672 44 H 9.516053 8.143486 7.387542 6.053794 5.154390 45 H 8.406457 7.070581 6.092780 4.753888 4.340685 46 H 8.478302 7.022225 6.292641 4.915579 4.484406 47 O 2.421329 1.206582 2.278308 2.714624 3.035606 48 H 1.099922 2.158412 2.621194 3.974681 4.939364 49 H 1.099718 2.152097 2.660133 3.935066 4.467020 50 H 1.096575 2.145913 3.301888 4.491359 5.063066 6 7 8 9 10 6 C 0.000000 7 C 1.373077 0.000000 8 C 2.351088 1.392799 0.000000 9 C 2.708440 2.414227 1.388195 0.000000 10 H 3.800596 3.400488 2.149481 1.092172 0.000000 11 H 3.352861 2.158423 1.092914 2.147804 2.465848 12 C 2.487851 1.520155 2.583042 3.840776 4.726643 13 C 2.835906 2.593542 3.918651 4.991792 5.988321 14 C 2.434789 2.885778 4.223359 4.956571 6.018171 15 C 1.510303 2.576644 3.797676 4.205444 5.296168 16 C 2.512672 3.351182 4.539096 4.988138 6.044752 17 H 2.746660 3.692077 4.643896 4.837160 5.828668 18 H 3.456755 4.348187 5.588906 6.023609 7.089972 19 C 3.039651 3.243432 4.416426 5.195245 6.190273 20 N 3.499311 3.384718 4.664997 5.696147 6.689242 21 C 4.658470 4.741059 6.069904 7.056181 8.078928 22 H 5.409146 5.460564 6.722629 7.703643 8.697313 23 H 4.674150 5.053843 6.430726 7.266042 8.332370 24 H 5.253538 5.175447 6.483206 7.570348 8.569171 25 H 2.796126 2.712956 3.659858 4.453472 5.371390 26 H 4.066153 4.280690 5.365044 6.099096 7.050903 27 C 2.331977 3.653987 4.592194 4.562911 5.583430 28 C 3.253495 4.354663 5.245931 5.242487 6.199186 29 C 3.175567 3.856492 4.720696 4.963308 5.883697 30 C 2.851363 3.191104 4.258525 4.865883 5.836347 31 H 3.514264 3.445390 4.369949 5.137565 6.013587 32 H 3.994105 4.527164 5.173585 5.313837 6.106880 33 O 4.101851 5.229459 5.850163 5.523438 6.336969 34 C 5.367396 6.414321 7.023286 6.708439 7.460009 35 O 5.881688 6.844814 7.589804 7.464654 8.267282 36 C 6.358045 7.403265 7.801001 7.247294 7.843504 37 H 6.529746 7.679526 8.062233 7.401714 7.988516 38 H 6.288349 7.211403 7.427442 6.782431 7.260832 39 H 7.332185 8.348479 8.780563 8.274668 8.860599 40 H 4.053246 5.134252 6.162257 6.266551 7.253342 41 H 3.235012 4.568418 5.535446 5.465601 6.469952 42 O 2.272072 3.576270 4.109842 3.678079 4.589198 43 H 3.416074 3.967907 5.319711 6.019668 7.090612 44 H 3.826762 3.444670 4.661818 5.817169 6.760541 45 H 3.173613 2.124416 2.832430 4.110184 4.875123 46 H 3.245889 2.169786 2.915512 4.241396 5.013927 47 O 4.155837 4.941735 4.734492 3.732610 4.095940 48 H 6.236296 6.786735 6.107300 4.734437 4.466242 49 H 5.836123 6.681777 6.329102 5.069580 5.147775 50 H 6.377526 7.181282 6.780873 5.520590 5.528066 11 12 13 14 15 11 H 0.000000 12 C 2.826510 0.000000 13 C 4.344982 1.559624 0.000000 14 C 4.924526 2.588276 1.558745 0.000000 15 C 4.718878 3.003358 2.483365 1.543815 0.000000 16 C 5.385091 3.575526 2.904699 2.542966 1.543824 17 H 5.549497 4.247420 3.868460 3.498807 2.183261 18 H 6.431536 4.400168 3.404188 2.844503 2.168470 19 C 5.009498 2.990235 2.430214 2.947956 2.546089 20 N 5.080735 2.488166 1.473343 2.518371 2.939760 21 C 6.505671 3.801973 2.452370 3.077726 3.716380 22 H 7.112323 4.550967 3.386231 4.103632 4.521798 23 H 7.010845 4.342588 2.873640 2.906727 3.451795 24 H 6.805990 4.008723 2.646723 3.388166 4.380674 25 H 4.182047 2.688258 2.752532 3.444413 2.882681 26 H 5.905083 3.986616 3.378884 3.921400 3.499205 27 C 5.626179 4.388272 3.943691 2.656564 1.557101 28 C 6.201091 4.912965 4.389690 2.884664 2.579736 29 C 5.511540 4.181322 3.803133 2.476606 2.834760 30 C 4.915757 3.093260 2.591694 1.514683 2.481386 31 H 4.808852 3.058183 2.778051 2.259556 3.409585 32 H 5.880726 4.884906 4.678032 3.480628 3.880134 33 O 6.833945 6.030600 5.710341 4.256743 3.749171 34 C 7.952690 7.096051 6.685286 5.186642 4.935908 35 O 8.461244 7.287528 6.693137 5.184591 5.259150 36 C 8.730529 8.262639 8.012915 6.554495 6.132313 37 H 9.049043 8.637001 8.380216 6.920271 6.278997 38 H 8.299928 8.157761 8.109745 6.748146 6.319975 39 H 9.680587 9.115450 8.785124 7.300532 7.019794 40 H 7.090088 5.460754 4.639481 3.082094 3.031376 41 H 6.576301 5.218230 4.582779 3.316218 2.222633 42 O 5.200228 4.728122 4.733030 3.706882 2.397720 43 H 6.014072 3.541136 2.197572 1.105124 2.190713 44 H 4.917873 2.155463 1.103223 2.175936 3.446117 45 H 2.824748 1.103701 2.177778 3.057298 3.752829 46 H 2.881827 1.100823 2.188033 3.496838 3.788487 47 O 5.648702 6.360620 6.858389 6.341866 4.891091 48 H 6.811461 8.305905 9.059332 8.441450 7.217130 49 H 7.210971 8.149845 8.627801 7.740220 6.515366 50 H 7.625255 8.665837 9.182307 8.462629 7.070359 16 17 18 19 20 16 C 0.000000 17 H 1.102458 0.000000 18 H 1.103791 1.766693 0.000000 19 C 1.539490 2.175468 2.183726 0.000000 20 N 2.523556 3.452411 2.892267 1.465087 0.000000 21 C 3.150684 4.140071 2.980282 2.426796 1.460388 22 H 3.638325 4.464191 3.411650 2.707694 2.099064 23 H 2.899596 3.896804 2.383925 2.737829 2.172358 24 H 4.099799 5.138227 3.942381 3.378580 2.106349 25 H 2.164229 2.429529 3.074559 1.102035 2.098568 26 H 2.180913 2.551269 2.473208 1.101642 2.102791 27 C 2.566472 2.745282 2.834090 3.930910 4.448452 28 C 3.855019 4.244042 3.946428 5.076353 5.220626 29 C 4.322778 4.919401 4.581608 5.179934 4.971247 30 C 3.861423 4.658982 4.190928 4.365169 3.884118 31 H 4.709967 5.545231 5.089664 4.939114 4.213661 32 H 5.391367 5.941033 5.667892 6.213112 5.944943 33 O 4.960291 5.108534 5.085316 6.268009 6.553085 34 C 6.146007 6.364539 6.137364 7.444056 7.594525 35 O 6.459921 6.850445 6.318950 7.680589 7.631876 36 C 7.304027 7.355487 7.356018 8.646097 8.919451 37 H 7.287215 7.190941 7.310302 8.709057 9.148534 38 H 7.587775 7.614483 7.789884 8.845855 9.110924 39 H 8.191360 8.303165 8.157511 9.530365 9.717647 40 H 4.056843 4.555401 3.845053 5.295679 5.337609 41 H 2.625425 2.644825 2.534182 4.145457 4.807506 42 O 3.246849 2.992032 3.801659 4.489739 5.238170 43 H 2.807742 3.832830 2.664475 3.301252 2.769032 44 H 3.905672 4.919377 4.233667 3.356520 2.076902 45 H 4.557215 5.259772 5.316619 4.055826 3.353046 46 H 3.985800 4.569066 4.833186 3.005763 2.537923 47 O 5.045621 4.203347 5.795645 5.875478 7.026906 48 H 7.815818 7.145381 8.575947 8.649423 9.581533 49 H 7.203479 6.587186 7.793725 8.290102 9.188278 50 H 7.411766 6.588116 8.028514 8.393597 9.495193 21 22 23 24 25 21 C 0.000000 22 H 1.101455 0.000000 23 H 1.105638 1.778878 0.000000 24 H 1.100475 1.770050 1.784910 0.000000 25 H 3.348663 3.582559 3.795152 4.177599 0.000000 26 H 2.579545 2.396730 2.897615 3.615329 1.748403 27 C 5.023778 5.812520 4.508180 5.675124 4.247526 28 C 5.637995 6.573464 5.056284 6.046244 5.453923 29 C 5.494500 6.536095 5.126397 5.673939 5.463137 30 C 4.450718 5.520033 4.273883 4.525424 4.666869 31 H 4.801496 5.877906 4.807739 4.655857 5.149518 32 H 6.479783 7.542634 6.140384 6.561032 6.424826 33 O 7.029622 7.935511 6.428490 7.465056 6.532193 34 C 7.925943 8.868466 7.252876 8.249700 7.780830 35 O 7.783690 8.759196 7.067375 7.975541 8.136291 36 C 9.334289 10.251464 8.670442 9.704374 8.883821 37 H 9.563762 10.408947 8.859753 10.041446 8.939574 38 H 9.671706 10.612700 9.110755 10.023107 8.958352 39 H 10.030814 10.965949 9.321547 10.332071 9.828919 40 H 5.462089 6.381435 4.716863 5.822793 5.867511 41 H 5.154574 5.824132 4.471532 5.900130 4.616092 42 O 6.066332 6.777576 5.696210 6.774016 4.474102 43 H 2.762383 3.800383 2.273040 3.009498 4.059293 44 H 2.586952 3.547040 3.103020 2.297641 3.724924 45 H 4.501621 5.319934 5.041549 4.468461 3.787474 46 H 3.900684 4.424507 4.649309 4.120985 2.496007 47 O 8.085595 8.513176 7.929241 8.948558 5.390659 48 H 10.724669 11.301426 10.574573 11.446984 8.088883 49 H 10.166266 10.806162 9.847078 10.884428 7.943795 50 H 10.500717 10.983929 10.233470 11.333655 7.958317 26 27 28 29 30 26 H 0.000000 27 C 4.739935 0.000000 28 C 5.951600 1.554904 0.000000 29 C 6.180937 2.571756 1.513432 0.000000 30 C 5.389940 2.975684 2.481838 1.336693 0.000000 31 H 5.970799 4.038181 3.482569 2.109955 1.092397 32 H 7.235978 3.492752 2.245087 1.090396 2.113023 33 O 7.122681 2.408431 1.420554 2.443553 3.670940 34 C 8.286500 3.655154 2.387926 3.095952 4.402080 35 O 8.509024 4.174263 2.716591 3.142909 4.335033 36 C 9.478543 4.746790 3.716919 4.408705 5.740850 37 H 9.464447 4.782311 4.049252 5.013178 6.306730 38 H 9.741631 5.032374 4.056620 4.491795 5.807626 39 H 10.353070 5.664091 4.504485 5.094711 6.418767 40 H 6.062169 2.149051 1.105671 2.115308 2.870928 41 H 4.745910 1.100764 2.165040 3.444289 3.853539 42 O 5.291035 1.445504 2.491762 3.338122 3.851198 43 H 4.074311 3.003105 3.062433 2.883519 2.114760 44 H 4.167163 4.794246 4.969029 4.162114 2.841272 45 H 5.043470 4.983321 5.209353 4.188398 3.073727 46 H 3.810567 5.245847 5.926055 5.271639 4.170075 47 O 6.390219 4.456654 5.606769 6.311650 6.659026 48 H 9.321832 6.530437 7.119725 7.602331 8.238995 49 H 8.982958 5.511511 5.939080 6.645172 7.483436 50 H 8.916843 6.239732 7.019745 7.821790 8.488266 31 32 33 34 35 31 H 0.000000 32 H 2.444299 0.000000 33 O 4.543514 2.629950 0.000000 34 C 5.137095 2.910003 1.353307 0.000000 35 O 4.970853 2.894439 2.261595 1.213748 0.000000 36 C 6.421662 4.063633 2.384432 1.508238 2.405026 37 H 7.094839 4.853288 2.680874 2.176944 3.159007 38 H 6.379622 3.992805 2.725872 2.158904 3.082579 39 H 7.030113 4.640609 3.297682 2.124031 2.528020 40 H 3.849592 2.809253 2.060983 2.562803 2.484782 41 H 4.941756 4.350695 2.822019 3.919362 4.397709 42 O 4.787668 4.024008 2.666608 4.013030 4.847193 43 H 2.830220 3.872977 4.481800 5.245390 5.050652 44 H 2.677370 4.907068 6.312219 7.137704 6.978322 45 H 2.661907 4.683590 6.266577 7.206881 7.321422 46 H 4.093556 5.984784 7.043127 8.149772 8.360629 47 O 7.429456 6.856637 5.455887 6.684086 7.714684 48 H 8.824330 7.715907 6.447184 7.336273 8.506506 49 H 8.192604 6.748014 5.066890 5.846812 7.049714 50 H 9.244753 8.103345 6.352729 7.274230 8.456945 36 37 38 39 40 36 C 0.000000 37 H 1.099272 0.000000 38 H 1.099927 1.793369 0.000000 39 H 1.096912 1.777869 1.778712 0.000000 40 H 4.006902 4.321653 4.578189 4.604785 0.000000 41 H 4.953765 4.804980 5.426992 5.812559 2.298002 42 O 4.719917 4.610875 4.776655 5.767148 3.354011 43 H 6.696380 7.049200 7.050821 7.338975 2.848853 44 H 8.518994 8.989108 8.620481 9.201812 5.097679 45 H 8.356537 8.853721 8.168272 9.149100 5.778193 46 H 9.298836 9.624891 9.185952 10.174891 6.445597 47 O 6.870134 6.451900 6.687784 7.956464 6.447214 48 H 6.943493 6.562473 6.367676 7.928336 8.099008 49 H 5.351467 4.855964 4.903847 6.325952 6.828164 50 H 6.903771 6.285411 6.586038 7.890809 7.856917 41 42 43 44 45 41 H 0.000000 42 O 2.047132 0.000000 43 H 3.356319 4.296756 0.000000 44 H 5.426602 5.678318 2.508076 0.000000 45 H 5.905254 5.318614 3.981592 2.295248 0.000000 46 H 5.987293 5.503300 4.340616 2.654528 1.760173 47 O 4.683265 3.128319 7.058389 7.919742 7.053618 48 H 6.949130 5.096029 9.250414 9.999723 8.670067 49 H 5.807455 4.169713 8.405469 9.550954 8.536605 50 H 6.377225 4.855372 9.129080 10.196460 9.209729 46 47 48 49 50 46 H 0.000000 47 O 6.732645 0.000000 48 H 8.785901 3.143597 0.000000 49 H 8.793940 3.110004 1.784471 0.000000 50 H 9.133317 2.586292 1.788201 1.787003 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.571596 -2.766041 -0.703443 2 6 0 -3.062956 -2.707723 -0.662478 3 8 0 -2.641542 -2.292234 0.572695 4 6 0 -1.289842 -2.037085 0.750188 5 6 0 -0.621204 -1.056395 0.036566 6 6 0 0.708381 -0.820513 0.267486 7 6 0 1.435223 -1.453568 1.245383 8 6 0 0.772928 -2.443711 1.967098 9 6 0 -0.559541 -2.732959 1.706434 10 1 0 -1.070641 -3.500004 2.292316 11 1 0 1.292085 -2.977800 2.766901 12 6 0 2.844961 -0.963443 1.533977 13 6 0 3.318182 0.224397 0.640936 14 6 0 2.137531 1.150092 0.218041 15 6 0 1.192785 0.283545 -0.642143 16 6 0 1.938840 -0.300987 -1.860796 17 1 0 1.278677 -0.989131 -2.414019 18 1 0 2.185289 0.520583 -2.555519 19 6 0 3.219085 -1.040535 -1.431759 20 7 0 4.075324 -0.280127 -0.517913 21 6 0 4.834697 0.756834 -1.211309 22 1 0 5.529388 0.283403 -1.922977 23 1 0 4.223474 1.482654 -1.778783 24 1 0 5.446745 1.318340 -0.489398 25 1 0 2.937914 -1.990307 -0.948691 26 1 0 3.804766 -1.333458 -2.317642 27 6 0 -0.184635 0.887510 -1.045258 28 6 0 -0.535535 2.148331 -0.205659 29 6 0 0.087506 2.159052 1.173537 30 6 0 1.340079 1.733840 1.365897 31 1 0 1.793359 1.787374 2.358371 32 1 0 -0.493311 2.572426 1.998604 33 8 0 -1.950229 2.272279 -0.170253 34 6 0 -2.492323 3.484503 0.090678 35 8 0 -1.832331 4.484076 0.286764 36 6 0 -3.999334 3.451052 0.141475 37 1 0 -4.438545 3.057207 -0.786091 38 1 0 -4.347507 2.847652 0.992665 39 1 0 -4.360335 4.477494 0.280438 40 1 0 -0.117248 3.015106 -0.749943 41 1 0 -0.224519 1.165588 -2.109571 42 8 0 -1.150022 -0.173738 -0.868442 43 1 0 2.519226 2.005429 -0.368480 44 1 0 4.026374 0.816165 1.245399 45 1 0 2.865098 -0.638353 2.588522 46 1 0 3.568210 -1.789860 1.458091 47 8 0 -2.322844 -2.986851 -1.573610 48 1 0 -4.954633 -3.426208 0.088574 49 1 0 -4.992702 -1.761386 -0.552719 50 1 0 -4.902073 -3.147457 -1.676985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2389897 0.1834442 0.1257631 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2674.4313026965 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 2.75D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999046 -0.003490 -0.002397 0.043465 Ang= -5.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1244.93384407 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001637569 0.001071798 -0.004352354 2 6 -0.007023652 0.000277191 -0.001853421 3 8 0.003981415 0.000106136 -0.003436610 4 6 -0.006325632 -0.001748135 -0.000494295 5 6 -0.001501540 -0.006395398 -0.009259768 6 6 -0.006445945 -0.004854498 0.008763225 7 6 -0.000036284 -0.001047589 0.010810290 8 6 0.008627659 0.008639063 0.006080900 9 6 0.005295980 0.013843905 -0.007090901 10 1 -0.002343142 -0.003219349 0.000840299 11 1 -0.002143207 -0.001876673 -0.002311459 12 6 0.005237856 0.002766248 -0.003051458 13 6 0.003945508 0.001403215 0.004337496 14 6 0.004375595 -0.006026063 -0.005183864 15 6 -0.001064565 0.004310425 -0.003595469 16 6 -0.005786987 -0.004036664 0.000283870 17 1 0.002708093 -0.001254251 0.001909739 18 1 0.001362438 0.002109607 -0.000326397 19 6 -0.005862834 0.007089093 -0.001902583 20 7 -0.000840805 -0.003473239 0.000834681 21 6 -0.001230222 -0.000423598 0.005399493 22 1 0.002168993 -0.000055885 -0.002715617 23 1 0.000876802 0.000225039 0.001567332 24 1 -0.001369025 0.001109655 -0.002827460 25 1 0.001195779 -0.003544778 0.000849375 26 1 0.003789046 -0.002063388 -0.000271003 27 6 -0.003232351 -0.009322551 0.003909970 28 6 0.000742831 -0.004488509 0.013556074 29 6 0.004764729 0.002654842 0.000223893 30 6 0.001867529 -0.000893918 0.000762070 31 1 -0.002107699 -0.001276678 -0.000723603 32 1 -0.003408056 -0.001088297 0.000055805 33 8 -0.000812018 0.003981397 -0.015403419 34 6 0.004032667 -0.006123199 0.006957843 35 8 -0.002129094 0.001613895 0.000549767 36 6 0.001276077 -0.003757544 -0.006592336 37 1 0.002367477 0.003809872 0.003111886 38 1 -0.004563360 -0.000206863 0.001193773 39 1 -0.001099698 0.002796330 0.002242896 40 1 0.000213066 0.002514457 -0.003277158 41 1 0.003114662 0.004349549 -0.000858658 42 8 0.000868993 0.002760555 -0.006109369 43 1 -0.002478840 0.004729863 0.003010311 44 1 -0.003201973 0.000661594 -0.002308247 45 1 -0.003224227 -0.000197494 0.001032387 46 1 0.000389939 -0.004345501 0.000235663 47 8 0.003457795 -0.000521037 -0.000272417 48 1 0.000032946 -0.003740531 0.001178550 49 1 0.000294173 0.003387115 0.001425254 50 1 0.002880678 -0.000229211 0.003095024 ------------------------------------------------------------------- Cartesian Forces: Max 0.015403419 RMS 0.004142367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011941290 RMS 0.002135371 Search for a local minimum. Step number 2 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.01D-02 DEPred=-3.14D-02 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0040D+00 Trust test= 9.58D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.00524 0.00575 0.00639 0.00787 Eigenvalues --- 0.00921 0.00927 0.00960 0.01180 0.01270 Eigenvalues --- 0.01281 0.01395 0.01425 0.01740 0.01825 Eigenvalues --- 0.02109 0.02143 0.02152 0.02175 0.02378 Eigenvalues --- 0.02543 0.02679 0.02772 0.02795 0.02801 Eigenvalues --- 0.02827 0.03077 0.03490 0.03644 0.03942 Eigenvalues --- 0.04139 0.04284 0.04468 0.04592 0.04955 Eigenvalues --- 0.05266 0.05400 0.05541 0.05617 0.05844 Eigenvalues --- 0.06074 0.06687 0.06824 0.06885 0.06922 Eigenvalues --- 0.06980 0.07258 0.07328 0.07453 0.07591 Eigenvalues --- 0.07722 0.07904 0.08098 0.08820 0.09401 Eigenvalues --- 0.09694 0.09784 0.10568 0.11071 0.12185 Eigenvalues --- 0.14082 0.15041 0.15702 0.15908 0.15985 Eigenvalues --- 0.15992 0.15993 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16129 0.17079 0.17500 0.19571 0.21589 Eigenvalues --- 0.22553 0.22727 0.23724 0.24374 0.24618 Eigenvalues --- 0.24922 0.24974 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25425 0.25742 0.26678 0.27021 Eigenvalues --- 0.27463 0.27871 0.29128 0.29657 0.30398 Eigenvalues --- 0.30581 0.30848 0.30904 0.31539 0.31763 Eigenvalues --- 0.31861 0.31935 0.31949 0.31981 0.32035 Eigenvalues --- 0.32073 0.32089 0.32137 0.32145 0.32155 Eigenvalues --- 0.32171 0.32184 0.32194 0.32232 0.32241 Eigenvalues --- 0.32337 0.32388 0.33244 0.33327 0.33365 Eigenvalues --- 0.33411 0.34205 0.35190 0.37248 0.38129 Eigenvalues --- 0.42278 0.45873 0.47896 0.50261 0.51353 Eigenvalues --- 0.51885 0.51900 0.53545 0.55133 0.55326 Eigenvalues --- 0.56036 0.59543 0.98345 0.99494 RFO step: Lambda=-5.11926385D-03 EMin= 5.16847378D-03 Quartic linear search produced a step of 0.32535. Iteration 1 RMS(Cart)= 0.07904730 RMS(Int)= 0.00220802 Iteration 2 RMS(Cart)= 0.00349538 RMS(Int)= 0.00019496 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00019490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85410 -0.00128 -0.00254 -0.00223 -0.00477 2.84932 R2 2.07855 -0.00333 -0.00862 -0.00280 -0.01143 2.06712 R3 2.07817 -0.00317 -0.00877 -0.00198 -0.01075 2.06741 R4 2.07223 -0.00383 -0.01041 -0.00262 -0.01303 2.05919 R5 2.58822 0.00217 0.00276 0.00220 0.00496 2.59317 R6 2.28011 -0.00302 -0.00264 -0.00096 -0.00360 2.27651 R7 2.62100 0.00399 0.01286 -0.00514 0.00771 2.62872 R8 2.61718 0.00623 0.02420 -0.01423 0.00994 2.62712 R9 2.62664 0.00964 0.02522 -0.00801 0.01735 2.64399 R10 2.58883 0.01056 0.02248 -0.00024 0.02234 2.61117 R11 2.58953 0.00005 0.00598 -0.00576 0.00054 2.59007 R12 2.59474 0.00937 0.02279 -0.00367 0.01895 2.61369 R13 2.85406 0.00009 0.00565 -0.00233 0.00304 2.85710 R14 2.63201 0.01194 0.03018 -0.00748 0.02272 2.65473 R15 2.87268 0.00017 0.00635 -0.00918 -0.00271 2.86997 R16 2.62331 0.01011 0.02662 -0.00851 0.01827 2.64157 R17 2.06531 -0.00357 -0.00639 -0.00608 -0.01247 2.05283 R18 2.06391 -0.00382 -0.00675 -0.00661 -0.01336 2.05054 R19 2.94726 0.00101 0.00449 -0.00505 -0.00041 2.94685 R20 2.08569 -0.00311 -0.00749 -0.00342 -0.01090 2.07479 R21 2.08025 -0.00300 -0.00868 -0.00144 -0.01012 2.07013 R22 2.94560 0.00201 0.00652 -0.00069 0.00596 2.95156 R23 2.78422 0.00144 0.00317 0.00116 0.00431 2.78852 R24 2.08479 -0.00386 -0.00898 -0.00470 -0.01368 2.07111 R25 2.91739 0.00244 0.00929 0.00119 0.01013 2.92752 R26 2.86234 0.00033 0.00364 -0.00381 -0.00027 2.86206 R27 2.08838 -0.00257 -0.00556 -0.00353 -0.00909 2.07929 R28 2.91740 0.00196 0.00510 0.00257 0.00769 2.92510 R29 2.94249 0.00150 0.00491 -0.00130 0.00340 2.94589 R30 2.08334 -0.00348 -0.00850 -0.00367 -0.01217 2.07118 R31 2.08586 -0.00249 -0.00645 -0.00211 -0.00856 2.07730 R32 2.90921 0.00044 0.00252 -0.00033 0.00216 2.91138 R33 2.76861 0.00195 0.00428 0.00331 0.00772 2.77633 R34 2.08254 -0.00340 -0.00789 -0.00403 -0.01193 2.07062 R35 2.08180 -0.00348 -0.00908 -0.00298 -0.01206 2.06974 R36 2.75973 -0.00010 0.00160 -0.00230 -0.00070 2.75903 R37 2.08145 -0.00329 -0.00854 -0.00281 -0.01136 2.07009 R38 2.08935 -0.00128 -0.00426 0.00009 -0.00417 2.08518 R39 2.07960 -0.00305 -0.00856 -0.00180 -0.01036 2.06924 R40 2.93834 -0.00020 0.00267 -0.00459 -0.00181 2.93654 R41 2.08014 -0.00487 -0.01088 -0.00652 -0.01740 2.06274 R42 2.73161 0.00632 0.00947 0.00731 0.01670 2.74831 R43 2.85997 0.00026 0.00123 -0.00165 -0.00041 2.85956 R44 2.68446 0.00759 0.00025 0.02299 0.02324 2.70770 R45 2.08942 -0.00350 -0.00652 -0.00617 -0.01269 2.07672 R46 2.52598 -0.00110 -0.00303 -0.00006 -0.00318 2.52280 R47 2.06055 -0.00287 -0.00743 -0.00206 -0.00950 2.05105 R48 2.06433 -0.00243 -0.00648 -0.00151 -0.00800 2.05634 R49 2.55738 -0.00130 -0.00930 0.00768 -0.00161 2.55577 R50 2.29365 -0.00165 0.00015 -0.00238 -0.00222 2.29143 R51 2.85016 -0.00007 -0.00617 0.00733 0.00116 2.85132 R52 2.07732 -0.00325 -0.00777 -0.00347 -0.01124 2.06608 R53 2.07856 -0.00316 -0.00828 -0.00252 -0.01080 2.06776 R54 2.07286 -0.00352 -0.01064 -0.00112 -0.01176 2.06110 A1 1.92997 0.00004 0.00152 -0.00353 -0.00203 1.92794 A2 1.92144 -0.00025 -0.00078 -0.00328 -0.00410 1.91734 A3 1.91617 -0.00198 -0.00490 -0.00507 -0.00996 1.90621 A4 1.89259 -0.00114 -0.00438 -0.01117 -0.01561 1.87699 A5 1.90241 0.00171 0.00424 0.01236 0.01661 1.91902 A6 1.90079 0.00169 0.00441 0.01103 0.01544 1.91623 A7 1.92146 -0.00116 0.00067 -0.00682 -0.00616 1.91530 A8 2.19358 0.00250 0.00530 0.00624 0.01153 2.20511 A9 2.16814 -0.00135 -0.00596 0.00060 -0.00537 2.16278 A10 2.06131 -0.00025 0.01212 -0.01664 -0.00452 2.05678 A11 2.13511 0.00072 0.00356 -0.00105 0.00239 2.13750 A12 2.10365 -0.00333 -0.00753 -0.00799 -0.01561 2.08804 A13 2.04354 0.00257 0.00380 0.00795 0.01146 2.05501 A14 2.09860 -0.00087 -0.00018 -0.00487 -0.00539 2.09321 A15 2.22698 0.00116 0.00327 -0.00501 -0.00143 2.22555 A16 1.95514 -0.00027 -0.00306 0.01073 0.00762 1.96276 A17 2.15846 0.00002 -0.00066 -0.00355 -0.00430 2.15416 A18 1.91307 -0.00066 -0.00108 -0.00365 -0.00501 1.90806 A19 2.20955 0.00060 0.00156 0.00513 0.00645 2.21601 A20 2.03207 0.00009 0.00115 0.00206 0.00290 2.03497 A21 2.06856 -0.00232 -0.00760 -0.00123 -0.00902 2.05953 A22 2.17951 0.00220 0.00628 -0.00264 0.00381 2.18331 A23 2.10279 -0.00067 -0.00049 -0.00073 -0.00130 2.10149 A24 2.09524 0.00108 0.00233 0.00365 0.00598 2.10122 A25 2.08466 -0.00040 -0.00179 -0.00260 -0.00438 2.08027 A26 2.12844 -0.00123 -0.00389 -0.00352 -0.00738 2.12106 A27 2.06552 -0.00058 -0.00174 -0.00304 -0.00484 2.06068 A28 2.08839 0.00180 0.00559 0.00606 0.01158 2.09997 A29 2.00230 0.00129 0.00518 -0.00109 0.00396 2.00626 A30 1.86845 0.00080 0.00401 0.01427 0.01830 1.88675 A31 1.93280 0.00126 0.00298 0.01066 0.01347 1.94627 A32 1.89360 -0.00067 -0.00125 0.00223 0.00065 1.89426 A33 1.91022 -0.00295 -0.01011 -0.02490 -0.03491 1.87532 A34 1.84939 0.00027 -0.00078 -0.00017 -0.00134 1.84805 A35 1.95825 0.00077 0.00124 0.01386 0.01506 1.97331 A36 1.92356 0.00020 0.00179 -0.00070 0.00110 1.92466 A37 1.86458 -0.00003 0.00156 0.00261 0.00422 1.86880 A38 1.95974 -0.00043 -0.00083 -0.00983 -0.01064 1.94910 A39 1.89264 -0.00007 0.00033 -0.00133 -0.00125 1.89139 A40 1.85954 -0.00050 -0.00428 -0.00502 -0.00930 1.85025 A41 1.85599 -0.00004 -0.00035 -0.00240 -0.00326 1.85273 A42 2.00650 -0.00021 0.00092 0.00878 0.00951 2.01601 A43 1.91986 -0.00144 -0.00586 -0.03654 -0.04250 1.87736 A44 1.89271 0.00099 0.00493 0.02287 0.02769 1.92040 A45 1.92846 -0.00023 -0.00067 -0.01390 -0.01547 1.91298 A46 1.86059 0.00094 0.00120 0.02062 0.02203 1.88261 A47 1.84524 0.00004 0.00185 0.01339 0.01551 1.86076 A48 1.93225 0.00002 -0.00012 0.01275 0.01280 1.94505 A49 1.72718 0.00087 0.00185 0.01019 0.01181 1.73899 A50 1.93544 -0.00035 -0.00212 -0.02053 -0.02301 1.91243 A51 2.05768 -0.00084 -0.00197 -0.00667 -0.00890 2.04877 A52 1.94979 0.00042 0.00116 -0.00200 -0.00106 1.94874 A53 1.92098 -0.00035 -0.00075 -0.00508 -0.00586 1.91512 A54 1.89960 0.00002 0.00088 -0.00009 0.00096 1.90056 A55 1.94311 -0.00023 -0.00175 -0.00420 -0.00619 1.93692 A56 1.85715 0.00023 -0.00037 0.00741 0.00699 1.86415 A57 1.91555 0.00032 0.00200 -0.00195 0.00017 1.91572 A58 1.92547 0.00003 0.00004 0.00442 0.00443 1.92990 A59 1.99382 0.00048 0.00384 -0.00004 0.00367 1.99749 A60 1.90075 0.00011 -0.00112 -0.00059 -0.00177 1.89898 A61 1.92383 0.00029 0.00172 0.00388 0.00573 1.92956 A62 1.89970 -0.00062 -0.00170 -0.00947 -0.01105 1.88865 A63 1.90592 -0.00135 -0.00608 -0.00999 -0.01611 1.88981 A64 1.83276 0.00114 0.00328 0.01763 0.02081 1.85356 A65 1.94765 -0.00016 -0.00207 0.00950 0.00705 1.95470 A66 1.97961 0.00004 0.00197 0.00505 0.00658 1.98619 A67 1.95656 0.00100 0.00503 0.01489 0.01977 1.97633 A68 1.90660 -0.00108 -0.00285 -0.00295 -0.00582 1.90078 A69 2.00686 0.00182 0.01042 -0.00022 0.01023 2.01709 A70 1.91774 -0.00165 -0.00624 -0.00591 -0.01215 1.90560 A71 1.87466 0.00001 -0.00143 0.00402 0.00258 1.87725 A72 1.86752 0.00146 0.00306 0.00891 0.01191 1.87943 A73 1.88515 -0.00051 -0.00321 -0.00285 -0.00599 1.87915 A74 1.95450 -0.00122 -0.00473 0.00675 0.00213 1.95663 A75 1.96098 0.00053 0.00190 0.00247 0.00436 1.96534 A76 1.84871 0.00122 0.00302 0.00531 0.00793 1.85664 A77 1.88501 0.00048 -0.00014 0.00240 0.00219 1.88720 A78 1.95902 0.00022 0.00354 -0.00008 0.00353 1.96255 A79 1.85411 -0.00122 -0.00338 -0.01818 -0.02134 1.83278 A80 1.98768 0.00209 0.00810 0.00704 0.01489 2.00257 A81 1.88489 -0.00123 -0.00459 -0.00161 -0.00610 1.87878 A82 1.85927 -0.00057 -0.00135 -0.00509 -0.00676 1.85251 A83 1.96779 -0.00022 -0.00087 -0.00001 -0.00094 1.96685 A84 1.86221 0.00039 0.00125 0.01412 0.01555 1.87776 A85 1.89718 -0.00056 -0.00280 -0.01586 -0.01879 1.87839 A86 2.11140 -0.00069 -0.00220 -0.00298 -0.00515 2.10625 A87 2.06344 -0.00169 -0.00326 -0.00946 -0.01282 2.05062 A88 2.10697 0.00236 0.00538 0.01138 0.01662 2.12359 A89 2.10237 -0.00021 -0.00105 -0.00091 -0.00205 2.10032 A90 2.08166 -0.00008 0.00146 -0.00228 -0.00080 2.08086 A91 2.09900 0.00030 -0.00040 0.00335 0.00297 2.10197 A92 2.07360 -0.00944 -0.02929 -0.01170 -0.04099 2.03261 A93 2.15438 0.00178 0.00888 -0.00156 0.00667 2.16106 A94 1.96803 -0.00802 -0.02373 -0.01095 -0.03533 1.93270 A95 2.16054 0.00626 0.01509 0.01367 0.02810 2.18864 A96 1.95924 -0.00261 -0.00254 -0.02319 -0.02623 1.93301 A97 1.93319 -0.00095 -0.00133 -0.01270 -0.01458 1.91861 A98 1.88846 0.00010 -0.00777 0.02365 0.01589 1.90436 A99 1.90706 -0.00130 -0.00691 -0.02276 -0.03073 1.87633 A100 1.88669 0.00303 0.01078 0.02223 0.03308 1.91977 A101 1.88717 0.00204 0.00874 0.01573 0.02444 1.91162 A102 1.87125 -0.00078 0.00135 0.00115 0.00174 1.87299 D1 -0.99206 0.00092 0.00509 0.01084 0.01590 -0.97616 D2 2.14569 0.00082 0.00104 0.01869 0.01969 2.16538 D3 1.09892 -0.00064 0.00011 -0.00740 -0.00726 1.09166 D4 -2.04651 -0.00073 -0.00394 0.00045 -0.00347 -2.04998 D5 -3.09185 0.00004 0.00198 0.00099 0.00298 -3.08887 D6 0.04590 -0.00005 -0.00207 0.00884 0.00677 0.05267 D7 -3.01936 -0.00105 -0.00377 -0.04150 -0.04525 -3.06461 D8 0.12600 -0.00097 0.00028 -0.04923 -0.04897 0.07703 D9 1.07698 0.00026 0.00675 -0.00442 0.00215 1.07913 D10 -2.11122 -0.00057 0.00143 -0.03274 -0.03114 -2.14235 D11 3.11623 -0.00045 -0.00197 -0.00862 -0.01080 3.10544 D12 0.05634 -0.00069 -0.00221 -0.02323 -0.02566 0.03068 D13 0.01973 0.00051 0.00337 0.01917 0.02257 0.04230 D14 -3.04017 0.00026 0.00312 0.00456 0.00771 -3.03245 D15 -3.06972 0.00128 0.00571 0.04115 0.04666 -3.02306 D16 0.02753 0.00097 0.00461 0.02821 0.03274 0.06026 D17 0.02764 0.00045 0.00067 0.01407 0.01474 0.04238 D18 3.12489 0.00014 -0.00043 0.00113 0.00081 3.12570 D19 -0.07241 -0.00130 -0.00561 -0.04315 -0.04869 -0.12110 D20 3.13481 -0.00070 -0.00269 -0.01112 -0.01400 3.12080 D21 2.99938 -0.00102 -0.00513 -0.03124 -0.03624 2.96314 D22 -0.07659 -0.00042 -0.00222 0.00078 -0.00155 -0.07814 D23 2.84948 0.00142 0.00539 0.04311 0.04853 2.89801 D24 -0.21599 0.00122 0.00508 0.03005 0.03507 -0.18091 D25 0.07197 0.00102 0.00333 0.03101 0.03439 0.10636 D26 -2.98983 0.00130 0.00539 0.05477 0.06004 -2.92979 D27 3.13655 0.00026 -0.00019 -0.00699 -0.00715 3.12940 D28 0.07475 0.00054 0.00187 0.01677 0.01850 0.09325 D29 2.44162 -0.00058 -0.00159 -0.02505 -0.02657 2.41506 D30 -1.74425 -0.00097 -0.00309 -0.03469 -0.03776 -1.78202 D31 0.30459 -0.00005 -0.00088 -0.02702 -0.02787 0.27672 D32 -0.63194 0.00007 0.00153 0.00857 0.01021 -0.62174 D33 1.46537 -0.00031 0.00003 -0.00106 -0.00099 1.46438 D34 -2.76898 0.00061 0.00223 0.00660 0.00891 -2.76007 D35 -0.02218 0.00001 0.00090 0.00332 0.00426 -0.01792 D36 -3.12963 -0.00031 -0.00067 -0.00769 -0.00834 -3.13798 D37 3.03394 -0.00053 -0.00197 -0.02204 -0.02408 3.00985 D38 -0.07352 -0.00085 -0.00354 -0.03305 -0.03668 -0.11020 D39 -0.01541 -0.00070 -0.00430 -0.02849 -0.03269 -0.04810 D40 2.08657 -0.00018 0.00006 -0.01615 -0.01595 2.07062 D41 -2.18823 0.00124 0.00284 -0.00284 0.00027 -2.18796 D42 -3.06988 -0.00027 -0.00175 -0.00279 -0.00453 -3.07441 D43 -0.96790 0.00026 0.00260 0.00955 0.01221 -0.95569 D44 1.04048 0.00168 0.00539 0.02286 0.02843 1.06891 D45 -0.02639 -0.00070 -0.00283 -0.02565 -0.02848 -0.05486 D46 -3.12307 -0.00032 -0.00155 -0.01232 -0.01382 -3.13689 D47 3.08127 -0.00036 -0.00118 -0.01458 -0.01582 3.06545 D48 -0.01541 0.00002 0.00010 -0.00125 -0.00117 -0.01658 D49 0.54200 0.00066 0.00407 0.01763 0.02187 0.56387 D50 -1.65576 0.00050 0.00286 0.02069 0.02369 -1.63208 D51 2.61390 0.00100 0.00614 0.02554 0.03179 2.64569 D52 -1.54603 -0.00071 -0.00342 -0.00149 -0.00472 -1.55075 D53 2.53939 -0.00088 -0.00462 0.00157 -0.00291 2.53648 D54 0.52587 -0.00037 -0.00134 0.00641 0.00520 0.53107 D55 2.72669 0.00093 0.00384 0.01082 0.01471 2.74140 D56 0.52893 0.00076 0.00263 0.01388 0.01653 0.54546 D57 -1.48459 0.00126 0.00591 0.01873 0.02463 -1.45996 D58 -1.10325 -0.00015 0.00011 0.01650 0.01685 -1.08640 D59 0.99134 0.00094 0.00660 0.04895 0.05560 1.04694 D60 3.09137 0.00093 0.00438 0.05443 0.05875 -3.13306 D61 1.07469 0.00038 0.00282 0.01874 0.02170 1.09639 D62 -3.11391 0.00147 0.00931 0.05118 0.06045 -3.05346 D63 -1.01388 0.00147 0.00709 0.05667 0.06360 -0.95028 D64 3.12465 -0.00053 -0.00274 0.00594 0.00339 3.12804 D65 -1.06395 0.00056 0.00375 0.03838 0.04214 -1.02181 D66 1.03609 0.00056 0.00153 0.04387 0.04530 1.08138 D67 1.16729 0.00082 0.00256 0.02647 0.02898 1.19627 D68 -2.88592 0.00209 0.00932 0.05926 0.06847 -2.81745 D69 -1.02963 -0.00003 0.00017 0.01615 0.01634 -1.01329 D70 1.20034 0.00124 0.00693 0.04894 0.05583 1.25617 D71 -3.09920 0.00061 0.00296 0.02644 0.02939 -3.06981 D72 -0.86923 0.00188 0.00973 0.05923 0.06888 -0.80035 D73 1.08554 -0.00060 -0.00273 -0.03197 -0.03471 1.05083 D74 -1.00969 -0.00045 -0.00254 -0.04417 -0.04663 -1.05631 D75 2.99489 0.00008 -0.00017 -0.01382 -0.01430 2.98059 D76 -1.08135 -0.00090 -0.00644 -0.05438 -0.06082 -1.14217 D77 3.10661 -0.00075 -0.00625 -0.06658 -0.07274 3.03387 D78 0.82800 -0.00021 -0.00389 -0.03623 -0.04041 0.78760 D79 -3.11468 -0.00248 -0.01036 -0.08482 -0.09496 3.07355 D80 1.07328 -0.00233 -0.01018 -0.09701 -0.10687 0.96641 D81 -1.20533 -0.00179 -0.00781 -0.06667 -0.07454 -1.27987 D82 -2.75498 -0.00043 -0.00120 0.00424 0.00327 -2.75171 D83 0.36747 -0.00010 -0.00060 0.01384 0.01332 0.38080 D84 -0.68078 0.00009 0.00239 0.02314 0.02587 -0.65491 D85 2.44167 0.00042 0.00300 0.03274 0.03593 2.47760 D86 1.39586 0.00085 0.00480 0.03005 0.03529 1.43115 D87 -1.76488 0.00118 0.00541 0.03966 0.04535 -1.71953 D88 1.00980 0.00043 0.00055 0.01386 0.01432 1.02412 D89 3.03881 0.00051 0.00019 0.01987 0.01999 3.05880 D90 -1.11830 0.00042 -0.00029 0.02265 0.02219 -1.09611 D91 3.05235 0.00027 0.00144 0.02564 0.02697 3.07932 D92 -1.20183 0.00035 0.00108 0.03165 0.03264 -1.16919 D93 0.92424 0.00026 0.00060 0.03442 0.03484 0.95909 D94 -0.89707 -0.00085 -0.00223 -0.00438 -0.00657 -0.90365 D95 1.13193 -0.00076 -0.00258 0.00163 -0.00090 1.13103 D96 -3.02518 -0.00086 -0.00307 0.00440 0.00130 -3.02388 D97 1.72077 0.00062 0.00632 0.05043 0.05670 1.77747 D98 -2.43723 0.00074 0.00405 0.06033 0.06435 -2.37288 D99 -0.42011 0.00027 0.00275 0.04298 0.04572 -0.37438 D100 -0.25490 0.00036 0.00369 0.03047 0.03410 -0.22080 D101 1.87028 0.00047 0.00142 0.04036 0.04175 1.91203 D102 -2.39578 0.00000 0.00012 0.02302 0.02313 -2.37266 D103 -2.52693 0.00125 0.00757 0.06956 0.07720 -2.44972 D104 -0.40174 0.00137 0.00530 0.07946 0.08485 -0.31689 D105 1.61538 0.00090 0.00400 0.06211 0.06623 1.68161 D106 -0.85747 -0.00039 -0.00164 -0.00446 -0.00620 -0.86368 D107 1.27028 -0.00077 -0.00203 -0.01716 -0.01928 1.25100 D108 -3.01095 0.00081 0.00221 0.00575 0.00791 -3.00304 D109 -2.98873 -0.00001 -0.00090 0.00612 0.00517 -2.98356 D110 -0.86097 -0.00040 -0.00129 -0.00659 -0.00791 -0.86888 D111 1.14098 0.00119 0.00295 0.01632 0.01928 1.16026 D112 1.25351 -0.00050 -0.00166 -0.00437 -0.00613 1.24738 D113 -2.90192 -0.00088 -0.00205 -0.01707 -0.01921 -2.92113 D114 -0.89997 0.00071 0.00219 0.00584 0.00799 -0.89198 D115 0.90498 0.00042 0.00088 -0.01921 -0.01844 0.88654 D116 -1.33731 -0.00033 -0.00421 -0.04633 -0.05068 -1.38800 D117 -1.22335 0.00040 0.00094 -0.01139 -0.01047 -1.23382 D118 2.81754 -0.00035 -0.00414 -0.03850 -0.04271 2.77483 D119 3.06810 0.00010 0.00123 -0.02190 -0.02077 3.04733 D120 0.82580 -0.00065 -0.00386 -0.04902 -0.05301 0.77279 D121 2.93832 -0.00022 -0.00241 0.00155 -0.00089 2.93743 D122 -1.23625 0.00023 0.00071 0.00440 0.00508 -1.23116 D123 0.89458 -0.00041 -0.00074 -0.00410 -0.00495 0.88964 D124 -1.11952 0.00045 0.00062 0.03168 0.03238 -1.08714 D125 0.98909 0.00090 0.00374 0.03453 0.03836 1.02745 D126 3.11992 0.00026 0.00229 0.02603 0.02833 -3.13493 D127 -0.48791 -0.00037 -0.00177 -0.00832 -0.01021 -0.49813 D128 -2.68787 -0.00063 -0.00294 -0.01214 -0.01498 -2.70285 D129 1.55995 0.00092 0.00337 0.00969 0.01304 1.57299 D130 -2.65611 -0.00056 -0.00090 -0.01767 -0.01876 -2.67487 D131 1.42712 -0.00083 -0.00207 -0.02149 -0.02352 1.40359 D132 -0.60825 0.00072 0.00425 0.00034 0.00450 -0.60375 D133 1.58898 0.00050 0.00129 0.00309 0.00393 1.59291 D134 -0.61098 0.00024 0.00013 -0.00073 -0.00084 -0.61182 D135 -2.64634 0.00179 0.00644 0.02110 0.02718 -2.61916 D136 0.40734 -0.00090 -0.00443 -0.04765 -0.05205 0.35529 D137 -1.73067 -0.00034 -0.00269 -0.05948 -0.06219 -1.79286 D138 2.49599 -0.00029 -0.00239 -0.05114 -0.05368 2.44230 D139 0.69902 0.00066 0.00141 -0.00300 -0.00184 0.69718 D140 -2.49847 0.00017 -0.00013 -0.02408 -0.02402 -2.52248 D141 2.85464 0.00048 0.00094 0.00042 0.00105 2.85568 D142 -0.34286 0.00000 -0.00061 -0.02067 -0.02113 -0.36399 D143 -1.34714 -0.00008 -0.00219 -0.00993 -0.01255 -1.35969 D144 1.73856 -0.00057 -0.00374 -0.03101 -0.03473 1.70383 D145 -2.75532 0.00199 0.00703 0.05993 0.06680 -2.68852 D146 1.31627 0.00037 0.00063 0.05202 0.05279 1.36906 D147 -0.74474 0.00038 0.00145 0.04488 0.04634 -0.69839 D148 -0.06614 0.00005 -0.00007 -0.00903 -0.00894 -0.07508 D149 3.09479 -0.00029 -0.00070 -0.01867 -0.01908 3.07571 D150 3.13275 0.00068 0.00178 0.01326 0.01515 -3.13529 D151 0.01049 0.00035 0.00114 0.00363 0.00501 0.01550 D152 0.01156 0.00046 0.00376 0.02675 0.03012 0.04168 D153 -3.10767 -0.00053 -0.00420 -0.02910 -0.03291 -3.14058 D154 -0.98743 0.00266 0.01048 0.05893 0.06907 -0.91836 D155 1.14959 -0.00156 -0.00139 0.00384 0.00298 1.15257 D156 -3.06792 0.00042 0.00374 0.03001 0.03392 -3.03401 D157 2.17662 0.00172 0.00267 0.00308 0.00517 2.18179 D158 -1.96954 -0.00250 -0.00920 -0.05201 -0.06092 -2.03047 D159 0.09613 -0.00051 -0.00407 -0.02584 -0.02999 0.06614 Item Value Threshold Converged? Maximum Force 0.011941 0.000450 NO RMS Force 0.002135 0.000300 NO Maximum Displacement 0.316707 0.001800 NO RMS Displacement 0.078620 0.001200 NO Predicted change in Energy=-4.422837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098930 0.230994 -0.154752 2 6 0 -0.015529 0.107247 1.343593 3 8 0 1.232694 0.168565 1.910379 4 6 0 1.332415 -0.022990 3.284571 5 6 0 0.955394 -1.210170 3.901938 6 6 0 1.116752 -1.359378 5.266120 7 6 0 1.769309 -0.435153 6.061703 8 6 0 2.164878 0.761271 5.440718 9 6 0 1.916992 0.968040 4.080640 10 1 0 2.227038 1.890904 3.601436 11 1 0 2.684916 1.528614 6.007129 12 6 0 2.124743 -0.841071 7.481356 13 6 0 1.639871 -2.262840 7.899939 14 6 0 1.621593 -3.277292 6.712469 15 6 0 0.605673 -2.719368 5.684571 16 6 0 -0.793549 -2.621216 6.339190 17 1 0 -1.500444 -2.167624 5.635052 18 1 0 -1.160523 -3.636023 6.548648 19 6 0 -0.739724 -1.787064 7.633351 20 7 0 0.325660 -2.179455 8.565791 21 6 0 -0.008725 -3.358585 9.359195 22 1 0 -0.884586 -3.133679 9.977487 23 1 0 -0.233825 -4.272245 8.782901 24 1 0 0.823947 -3.587121 10.032576 25 1 0 -0.592626 -0.733956 7.368896 26 1 0 -1.696554 -1.838147 8.163877 27 6 0 0.541115 -3.414141 4.290551 28 6 0 1.743622 -4.370389 4.057485 29 6 0 3.009749 -3.986234 4.791759 30 6 0 2.957592 -3.520583 6.041838 31 1 0 3.873481 -3.303337 6.587785 32 1 0 3.955027 -4.173829 4.292472 33 8 0 1.938612 -4.486208 2.642697 34 6 0 2.526315 -5.623512 2.206493 35 8 0 2.846568 -6.539482 2.933656 36 6 0 2.669055 -5.608947 0.704478 37 1 0 1.709654 -5.394075 0.226211 38 1 0 3.369714 -4.824024 0.404026 39 1 0 3.042800 -6.578113 0.371871 40 1 0 1.428379 -5.354454 4.431567 41 1 0 -0.378755 -3.984258 4.148093 42 8 0 0.480115 -2.347888 3.303387 43 1 0 1.260003 -4.240026 7.103733 44 1 0 2.340124 -2.631336 8.658251 45 1 0 3.217071 -0.800484 7.584434 46 1 0 1.727807 -0.129789 8.213866 47 8 0 -1.033895 -0.025939 1.973227 48 1 0 0.627811 1.150094 -0.423270 49 1 0 0.674457 -0.609344 -0.554122 50 1 0 -0.899343 0.235273 -0.591597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507796 0.000000 3 O 2.356711 1.372249 0.000000 4 C 3.662640 2.366709 1.391057 0.000000 5 C 4.389444 3.037006 2.438055 1.390209 0.000000 6 C 5.740304 4.338118 3.689044 2.399787 1.381771 7 C 6.471339 5.073501 4.229175 2.841341 2.434686 8 C 5.988207 4.687042 3.699130 2.440704 2.777999 9 C 4.667669 3.459339 2.411940 1.399142 2.387719 10 H 4.625267 3.648067 2.610525 2.136293 3.365121 11 H 6.807343 5.573263 4.554343 3.413072 3.863161 12 C 7.972665 6.569034 5.731571 4.348569 3.783629 13 C 8.571567 7.165427 6.477064 5.139366 4.190542 14 C 7.860362 6.554395 5.923279 4.735461 3.551887 15 C 6.561944 5.217254 4.793520 3.682202 2.361729 16 C 7.148629 5.745069 5.612745 4.538854 3.315125 17 H 6.467859 5.079039 5.176969 4.260200 3.154607 18 H 7.840638 6.512732 6.458786 5.470187 4.167367 19 C 8.088908 6.608625 6.361393 5.130068 4.138801 20 N 9.050389 7.583243 7.115506 5.792684 4.804957 21 C 10.169162 8.732807 8.334673 7.058747 5.943641 22 H 10.721501 9.262991 8.970280 7.706271 6.633077 23 H 10.013567 8.635445 8.312823 7.123265 5.883396 24 H 10.903454 9.479003 8.957809 7.648342 6.576618 25 H 7.616735 6.111051 5.825954 4.570882 3.826610 26 H 8.758121 7.288805 7.191218 6.023045 5.058786 27 C 5.765696 4.625428 4.356522 3.624645 2.275991 28 C 6.451410 5.523500 5.047100 4.434678 3.260749 29 C 7.122209 6.148069 5.359351 4.559865 3.566327 30 C 7.787427 6.638834 5.801211 4.740979 3.731753 31 H 8.497090 7.366005 6.395779 5.303670 4.484457 32 H 7.351853 6.541315 5.651712 5.012327 4.234806 33 O 5.784647 5.158116 4.764612 4.549702 3.644836 34 C 6.763351 6.328283 5.942163 5.826963 4.981958 35 O 7.932662 7.409380 6.974926 6.699289 5.737219 36 C 6.438069 6.347466 6.074288 6.296539 5.701720 37 H 5.863528 5.872762 5.831542 6.192287 5.620047 38 H 6.046774 6.054758 5.635770 5.958025 5.578913 39 H 7.436911 7.415636 7.152703 7.374203 6.755253 40 H 7.348400 6.438216 6.074407 5.454293 4.204677 41 H 6.042434 4.973688 4.984985 4.400616 3.088060 42 O 4.330665 3.180275 2.973110 2.476271 1.370604 43 H 8.603703 7.328368 6.812293 5.689871 4.418631 44 H 9.533357 8.158012 7.389156 6.057672 5.153611 45 H 8.407244 7.086732 6.088654 4.758702 4.340945 46 H 8.533297 7.091971 6.329936 4.946280 4.511825 47 O 2.424376 1.204678 2.275788 2.705375 3.013238 48 H 1.093875 2.150167 2.602922 3.952300 4.938176 49 H 1.094028 2.142640 2.643963 3.938564 4.505151 50 H 1.089679 2.131308 3.287843 4.480191 5.071608 6 7 8 9 10 6 C 0.000000 7 C 1.383103 0.000000 8 C 2.371962 1.404823 0.000000 9 C 2.731779 2.432153 1.397860 0.000000 10 H 3.816836 3.416573 2.159374 1.085101 0.000000 11 H 3.368788 2.167417 1.086313 2.148327 2.475533 12 C 2.488365 1.518723 2.594863 3.857579 4.746360 13 C 2.833179 2.595440 3.933021 5.010232 6.006287 14 C 2.454625 2.919430 4.268782 5.003661 6.062618 15 C 1.511912 2.591123 3.821706 4.229554 5.312522 16 C 2.528432 3.379957 4.582659 5.032975 6.080993 17 H 2.763891 3.724886 4.695826 4.891569 5.873787 18 H 3.466118 4.366532 5.623345 6.062966 7.120994 19 C 3.038619 3.254687 4.442788 5.222115 6.211720 20 N 3.490872 3.375970 4.668691 5.705755 6.695363 21 C 4.692206 4.751980 6.087054 7.091630 8.106020 22 H 5.417609 5.445968 6.712089 7.710106 8.693829 23 H 4.761996 5.112802 6.500788 7.361919 8.419491 24 H 5.269505 5.157174 6.464655 7.574284 8.563702 25 H 2.781150 2.716021 3.682038 4.472985 5.388335 26 H 4.067052 4.289491 5.392887 6.132310 7.079285 27 C 2.346304 3.676930 4.625317 4.597891 5.608985 28 C 3.304535 4.416292 5.331485 5.341294 6.296465 29 C 3.272435 3.970092 4.865569 5.122952 6.047335 30 C 2.942998 3.306402 4.395909 5.007682 5.981092 31 H 3.622890 3.595940 4.555889 5.325250 6.213630 32 H 4.113992 4.678166 5.373855 5.535095 6.343852 33 O 4.163516 5.303708 5.951148 5.640653 6.455225 34 C 5.434245 6.508055 7.166332 6.879844 7.648652 35 O 5.938530 6.943199 7.749263 7.651312 8.479455 36 C 6.424722 7.501836 7.953983 7.431072 8.052050 37 H 6.483132 7.658161 8.080013 7.441513 8.045542 38 H 6.381189 7.337084 7.616786 7.012553 7.524586 39 H 7.409354 8.469470 8.962730 8.483327 9.100539 40 H 4.093193 5.193564 6.242028 6.351049 7.336361 41 H 3.221261 4.568614 5.537238 5.458961 6.450312 42 O 2.287964 3.595676 4.132008 3.696501 4.594337 43 H 3.419865 3.977722 5.347652 6.057612 7.126678 44 H 3.823751 3.448349 4.678997 5.838585 6.784897 45 H 3.177779 2.132649 2.853367 4.134544 4.907954 46 H 3.251843 2.174114 2.945397 4.280721 5.060330 47 O 4.152889 4.974037 4.782818 3.759909 4.118135 48 H 6.237441 6.772806 6.074546 4.688319 4.393698 49 H 5.885014 6.708069 6.327563 5.051045 5.092191 50 H 6.396905 7.199831 6.786380 5.504406 5.486063 11 12 13 14 15 11 H 0.000000 12 C 2.846498 0.000000 13 C 4.364628 1.559404 0.000000 14 C 4.972414 2.603752 1.561900 0.000000 15 C 4.740533 3.010650 2.487135 1.549176 0.000000 16 C 5.425042 3.604149 2.913057 2.530352 1.547896 17 H 5.596236 4.279085 3.873030 3.484151 2.177752 18 H 6.461744 4.413013 3.399092 2.809928 2.169409 19 C 5.036515 3.020460 2.441292 2.940174 2.545000 20 N 5.085531 2.490777 1.475623 2.513860 2.944715 21 C 6.509744 3.796820 2.459259 3.109615 3.780072 22 H 7.088164 4.532415 3.383408 4.118483 4.563075 23 H 7.062148 4.362318 2.885839 2.952829 3.565926 24 H 6.770390 3.967566 2.639620 3.428607 4.439120 25 H 4.209028 2.721803 2.757451 3.435436 2.866135 26 H 5.931604 4.007781 3.373686 3.897156 3.496249 27 C 5.654498 4.394293 3.944673 2.655531 1.558900 28 C 6.283740 4.931961 4.383717 2.873793 2.582287 29 C 5.656518 4.231929 3.808862 2.473601 2.860358 30 C 5.056674 3.153670 2.602085 1.514540 2.510202 31 H 5.009751 3.149494 2.791665 2.255488 3.440260 32 H 6.088603 4.962479 4.693149 3.479235 3.907886 33 O 6.932132 6.060883 5.715873 4.257349 3.761841 34 C 8.100796 7.131423 6.670474 5.160144 4.921376 35 O 8.635193 7.326289 6.664065 5.140222 5.213676 36 C 8.891745 8.303915 8.001894 6.529145 6.116252 37 H 9.071591 8.575505 8.288281 6.823493 6.177906 38 H 8.498219 8.215989 8.108066 6.726422 6.320891 39 H 9.879435 9.181572 8.789857 7.288239 7.003876 40 H 7.172023 5.491518 4.651066 3.091027 3.031591 41 H 6.575246 5.220898 4.595049 3.328245 2.220317 42 O 5.215232 4.736109 4.741367 3.713300 2.413255 43 H 6.042361 3.527502 2.165065 1.100314 2.180497 44 H 4.944949 2.153258 1.095983 2.172467 3.443667 45 H 2.862827 1.097931 2.173842 3.072532 3.756461 46 H 2.921652 1.095468 2.157821 3.488875 3.789781 47 O 5.702505 6.401635 6.875949 6.331140 4.869992 48 H 6.762025 8.287862 9.052524 8.456247 7.230418 49 H 7.187686 8.168595 8.668173 7.798612 6.586215 50 H 7.619896 8.687703 9.208385 8.487791 7.098257 16 17 18 19 20 16 C 0.000000 17 H 1.096019 0.000000 18 H 1.099262 1.762498 0.000000 19 C 1.540636 2.171801 2.184560 0.000000 20 N 2.530916 3.453119 2.898137 1.469170 0.000000 21 C 3.206258 4.184836 3.050047 2.445931 1.460017 22 H 3.675338 4.491023 3.476411 2.707274 2.090006 23 H 3.001818 3.992832 2.501087 2.784515 2.177138 24 H 4.146127 5.172619 4.009772 3.382537 2.093148 25 H 2.159262 2.426057 3.068764 1.095724 2.089324 26 H 2.181306 2.557727 2.475611 1.095258 2.089827 27 C 2.570405 2.743985 2.836161 3.932206 4.455172 28 C 3.834452 4.226684 3.896055 5.062351 5.209187 29 C 4.326996 4.935619 4.538775 5.193221 4.971127 30 C 3.868894 4.676544 4.150790 4.382710 3.885361 31 H 4.723162 5.574641 5.045137 4.967288 4.214576 32 H 5.398948 5.965697 5.616798 6.236891 5.950722 33 O 4.960541 5.114404 5.058054 6.274193 6.557879 34 C 6.092164 6.317671 6.033009 7.405142 7.559437 35 O 6.340421 6.731063 6.128215 7.585124 7.555513 36 C 7.257144 7.316966 7.260331 8.616022 8.891184 37 H 7.164027 7.068966 7.162532 8.595098 9.044215 38 H 7.577024 7.624863 7.725980 8.852895 9.103539 39 H 8.123023 8.233745 8.029719 9.486344 9.688724 40 H 4.005819 4.492468 3.759980 5.261023 5.328079 41 H 2.613588 2.601806 2.548547 4.135817 4.823854 42 O 3.303488 3.064600 3.857811 4.533334 5.267364 43 H 2.724362 3.751259 2.555756 3.208804 2.693801 44 H 3.898468 4.909656 4.208842 3.353905 2.066594 45 H 4.577201 5.284327 5.317562 4.078230 3.350356 46 H 4.009844 4.607022 4.838293 3.028575 2.508187 47 O 5.084768 4.267721 5.829513 5.935074 7.067385 48 H 7.872351 7.227724 8.643651 8.683673 9.590642 49 H 7.329422 6.742723 7.935822 8.391760 9.260655 50 H 7.497101 6.701223 8.126392 8.471427 9.549309 21 22 23 24 25 21 C 0.000000 22 H 1.095445 0.000000 23 H 1.103431 1.773939 0.000000 24 H 1.094995 1.768539 1.774815 0.000000 25 H 3.345282 3.556495 3.827223 4.152399 0.000000 26 H 2.566960 2.372104 2.906475 3.592196 1.752110 27 C 5.098683 5.869628 4.638759 5.751589 4.236150 28 C 5.674733 6.594191 5.123424 6.095984 5.444919 29 C 5.510590 6.540984 5.150901 5.692379 5.495094 30 C 4.453104 5.513743 4.273589 4.525799 4.704298 31 H 4.770251 5.844490 4.756814 4.609423 5.211330 32 H 6.484415 7.538114 6.141671 6.564807 6.479063 33 O 7.083432 7.974894 6.516699 7.527361 6.543968 34 C 7.919436 8.844313 7.259024 8.263929 7.764403 35 O 7.717407 8.668136 6.988766 7.949976 8.074872 36 C 9.334814 10.234452 8.687600 9.721400 8.877982 37 H 9.513540 10.340545 8.846047 10.010712 8.833751 38 H 9.682790 10.611668 9.137587 10.035927 8.996567 39 H 10.022433 10.934183 9.316583 10.353674 9.814726 40 H 5.507294 6.406160 4.782071 5.904246 5.836212 41 H 5.261556 5.912798 4.646007 6.019248 4.580805 42 O 6.159000 6.857368 5.851319 6.850978 4.503767 43 H 2.733810 3.752563 2.247702 3.032252 3.974301 44 H 2.556815 3.520154 3.055050 2.258558 3.723373 45 H 4.483238 5.290945 5.039656 4.414271 3.816369 46 H 3.840892 4.354114 4.618630 4.009715 2.542322 47 O 8.167621 8.587696 8.064917 9.004816 5.459785 48 H 10.790273 11.349617 10.719037 11.480609 8.109066 49 H 10.310137 10.941557 10.070840 10.998531 8.024664 50 H 10.617310 11.093042 10.423139 11.421623 8.025143 26 27 28 29 30 26 H 0.000000 27 C 4.742739 0.000000 28 C 5.925328 1.553948 0.000000 29 C 6.175334 2.583149 1.513212 0.000000 30 C 5.384674 2.986252 2.476601 1.335009 0.000000 31 H 5.971276 4.048979 3.475243 2.106677 1.088166 32 H 7.237648 3.497416 2.232524 1.085370 2.117047 33 O 7.121102 2.412001 1.432851 2.452709 3.677624 34 C 8.225085 3.628448 2.368353 3.098062 4.395246 35 O 8.372438 4.113884 2.680382 3.162002 4.334384 36 C 9.429745 4.712241 3.692304 4.410798 5.738635 37 H 9.340954 4.669527 3.965823 4.951414 6.236092 38 H 9.736417 5.009373 4.024640 4.481481 5.801184 39 H 10.278332 5.623628 4.488392 5.123899 6.442381 40 H 6.004978 2.138209 1.098953 2.121909 2.880027 41 H 4.740137 1.091553 2.159118 3.449097 3.864257 42 O 5.349961 1.454341 2.501124 3.361321 3.874561 43 H 3.954005 3.018755 3.087152 2.910540 2.127681 44 H 4.143467 4.788112 4.954509 4.151374 2.831544 45 H 5.055315 4.984136 5.230166 4.241582 3.137812 46 H 3.827171 5.252390 5.937882 5.312848 4.210411 47 O 6.484394 4.396653 5.561743 6.322905 6.685665 48 H 9.384634 6.562001 7.197079 7.697534 8.309075 49 H 9.117848 5.599600 6.046114 6.740581 7.562719 50 H 9.032881 6.263266 7.057716 7.879254 8.543118 31 32 33 34 35 31 H 0.000000 32 H 2.456190 0.000000 33 O 4.550453 2.623979 0.000000 34 C 5.137489 2.914465 1.352453 0.000000 35 O 4.987971 2.944720 2.263841 1.212571 0.000000 36 C 6.432712 4.072712 2.356009 1.508852 2.422114 37 H 7.037255 4.802622 2.591534 2.154320 3.151950 38 H 6.387891 3.985644 2.678399 2.144619 3.100887 39 H 7.074728 4.688693 3.279016 2.131632 2.569579 40 H 3.851608 2.792342 2.052863 2.495758 2.378926 41 H 4.949471 4.340328 2.808623 3.859585 4.290308 42 O 4.818203 4.048130 2.671354 4.014949 4.827656 43 H 2.823801 3.894961 4.519066 5.244096 5.019386 44 H 2.662630 4.903797 6.307825 7.114279 6.949898 45 H 2.772806 4.770854 6.296013 7.256789 7.396155 46 H 4.161666 6.057400 7.075362 8.179678 8.379524 47 O 7.491183 6.890082 5.401665 6.637947 7.642426 48 H 8.917528 7.851926 6.548760 7.510107 8.678791 49 H 8.276364 6.852529 5.181487 6.016000 7.214513 50 H 9.319073 8.176748 6.388037 7.340967 8.506266 36 37 38 39 40 36 C 0.000000 37 H 1.093325 0.000000 38 H 1.094211 1.764192 0.000000 39 H 1.090686 1.788978 1.784582 0.000000 40 H 3.936398 4.214938 4.502357 4.537050 0.000000 41 H 4.877217 4.661566 5.364165 5.717952 2.285504 42 O 4.709595 4.501114 4.784070 5.749429 3.348347 43 H 6.694015 6.988156 7.048263 7.345950 2.900134 44 H 8.499227 8.895477 8.602335 9.205155 5.109942 45 H 8.411624 8.804364 8.232280 9.242966 5.820535 46 H 9.343341 9.566382 9.258796 10.237527 6.456978 47 O 6.818471 6.276624 6.698940 7.881293 6.363906 48 H 7.150044 6.664710 6.625145 8.135700 8.155949 49 H 5.527977 4.957237 5.093721 6.487890 6.923984 50 H 6.969087 6.258213 6.694221 7.930384 7.867370 41 42 43 44 45 41 H 0.000000 42 O 2.031968 0.000000 43 H 3.389211 4.316369 0.000000 44 H 5.437299 5.675785 2.484163 0.000000 45 H 5.905490 5.311567 3.986431 2.296550 0.000000 46 H 5.985402 5.530777 4.283139 2.613456 1.750407 47 O 4.563721 3.074574 7.024428 7.928534 7.082110 48 H 6.947814 5.113283 9.279484 9.985252 8.639001 49 H 5.883038 4.235644 8.495143 9.577615 8.528629 50 H 6.367112 4.873041 9.160195 10.211330 9.212227 46 47 48 49 50 46 H 0.000000 47 O 6.825200 0.000000 48 H 8.800466 3.144443 0.000000 49 H 8.844045 3.105853 1.764914 0.000000 50 H 9.196268 2.581599 1.788136 1.786513 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.676482 -2.714476 -0.633234 2 6 0 -3.171869 -2.627748 -0.678717 3 8 0 -2.687531 -2.319527 0.567671 4 6 0 -1.319292 -2.105322 0.698359 5 6 0 -0.657403 -1.080106 0.032388 6 6 0 0.696121 -0.888322 0.233598 7 6 0 1.431171 -1.579458 1.179646 8 6 0 0.764313 -2.608076 1.865775 9 6 0 -0.580618 -2.880261 1.599151 10 1 0 -1.095522 -3.672244 2.133081 11 1 0 1.282070 -3.188399 2.624213 12 6 0 2.832289 -1.085259 1.494535 13 6 0 3.307045 0.132334 0.643762 14 6 0 2.141946 1.095234 0.250188 15 6 0 1.171297 0.262522 -0.624098 16 6 0 1.912413 -0.240820 -1.886388 17 1 0 1.246888 -0.882725 -2.474854 18 1 0 2.163504 0.622008 -2.519521 19 6 0 3.184982 -1.020782 -1.504570 20 7 0 4.054187 -0.331942 -0.541012 21 6 0 4.888839 0.698316 -1.152219 22 1 0 5.557820 0.227242 -1.880610 23 1 0 4.344977 1.505011 -1.672813 24 1 0 5.511490 1.161910 -0.379950 25 1 0 2.892419 -1.984787 -1.073626 26 1 0 3.776634 -1.251867 -2.396835 27 6 0 -0.202771 0.905954 -0.982014 28 6 0 -0.494959 2.172521 -0.130435 29 6 0 0.149441 2.177577 1.238701 30 6 0 1.391565 1.718768 1.408619 31 1 0 1.873575 1.780422 2.382257 32 1 0 -0.405936 2.633498 2.052164 33 8 0 -1.916986 2.338554 -0.072690 34 6 0 -2.369113 3.597630 0.125901 35 8 0 -1.647358 4.568212 0.211748 36 6 0 -3.877205 3.623573 0.166156 37 1 0 -4.296799 3.136133 -0.717984 38 1 0 -4.236287 3.078266 1.044221 39 1 0 -4.215318 4.659291 0.216785 40 1 0 -0.083491 3.021350 -0.694247 41 1 0 -0.275480 1.181022 -2.035836 42 8 0 -1.203326 -0.132611 -0.793916 43 1 0 2.573142 1.910099 -0.350442 44 1 0 4.025492 0.691009 1.254414 45 1 0 2.864330 -0.803556 2.555228 46 1 0 3.575618 -1.880704 1.372965 47 8 0 -2.475880 -2.798258 -1.647104 48 1 0 -4.995137 -3.438398 0.122384 49 1 0 -5.096509 -1.742828 -0.356874 50 1 0 -5.048401 -3.011929 -1.613335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2343596 0.1836633 0.1238516 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2664.4144527629 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 2.98D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.010031 -0.003100 0.012211 Ang= -1.85 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) = -1244.93844756 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000850052 0.000342442 -0.000056963 2 6 -0.001427654 -0.000366121 -0.000358579 3 8 0.001778652 0.000627319 -0.000337666 4 6 -0.001840698 -0.000718333 0.001493369 5 6 -0.000493229 -0.002500660 -0.002797506 6 6 -0.001730164 -0.001619334 0.002340683 7 6 0.000613424 -0.000776568 0.001081294 8 6 0.000317883 0.000138478 -0.000479523 9 6 0.001215378 -0.000259787 0.000009226 10 1 -0.000195375 0.000547924 -0.000425097 11 1 -0.000024038 0.000466970 0.000473919 12 6 -0.000135185 0.000273073 -0.000887583 13 6 -0.000113578 0.001055955 0.000391372 14 6 0.002654227 -0.000839369 -0.002457548 15 6 0.000088680 0.001384901 -0.001486005 16 6 -0.000075268 -0.000884832 0.001448190 17 1 -0.000510170 0.000499354 -0.000321931 18 1 0.000554145 -0.000219102 0.000105763 19 6 -0.000535865 0.000754842 0.000194486 20 7 0.000117256 -0.001654504 -0.001033925 21 6 0.000174104 0.001946438 0.000484580 22 1 -0.000487967 -0.000080531 -0.000011888 23 1 0.000046262 -0.000726396 -0.000547538 24 1 0.000267966 -0.000114581 0.000395746 25 1 0.000202243 0.000320510 -0.000205368 26 1 -0.000260090 -0.000612017 0.000070876 27 6 0.001325767 -0.002734563 0.001732362 28 6 -0.002781189 0.001173736 0.005649080 29 6 -0.001102148 0.001001111 -0.001262874 30 6 -0.002464657 0.000972794 0.000786039 31 1 0.000201261 -0.000074091 0.000597454 32 1 0.000328840 -0.000547591 -0.000584049 33 8 0.002725884 0.003432953 -0.002408435 34 6 -0.004956338 -0.006471849 -0.000409419 35 8 0.001849797 0.001755967 -0.000595778 36 6 0.002455997 -0.000860570 -0.000525940 37 1 -0.000724411 0.000587452 0.000523414 38 1 0.000252847 0.000802448 -0.000536921 39 1 0.000186067 0.000118044 -0.000115165 40 1 0.000676407 -0.000059456 -0.000336351 41 1 -0.001077072 0.000107730 0.000164803 42 8 0.003277824 0.003844720 -0.000648877 43 1 -0.000952155 0.000200731 0.000922602 44 1 0.000596350 -0.000301283 0.000161073 45 1 0.000362909 -0.000076495 -0.000453351 46 1 -0.000232590 0.000144413 0.000986452 47 8 0.000130540 0.000151735 -0.000252629 48 1 0.000545259 0.000325761 0.000012413 49 1 0.000462064 -0.000435832 -0.000143795 50 1 -0.000438141 -0.000043933 -0.000344494 ------------------------------------------------------------------- Cartesian Forces: Max 0.006471849 RMS 0.001376650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327375 RMS 0.000606818 Search for a local minimum. Step number 3 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.60D-03 DEPred=-4.42D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 8.4853D-01 1.4238D+00 Trust test= 1.04D+00 RLast= 4.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.00524 0.00575 0.00629 0.00777 Eigenvalues --- 0.00869 0.00932 0.00953 0.01226 0.01265 Eigenvalues --- 0.01286 0.01404 0.01437 0.01755 0.01842 Eigenvalues --- 0.02109 0.02143 0.02170 0.02181 0.02371 Eigenvalues --- 0.02498 0.02666 0.02774 0.02792 0.02818 Eigenvalues --- 0.02825 0.03088 0.03435 0.03667 0.03910 Eigenvalues --- 0.04190 0.04236 0.04427 0.04624 0.04949 Eigenvalues --- 0.05065 0.05371 0.05573 0.05635 0.05826 Eigenvalues --- 0.06068 0.06615 0.06783 0.06867 0.07023 Eigenvalues --- 0.07112 0.07309 0.07339 0.07389 0.07655 Eigenvalues --- 0.07861 0.07911 0.08026 0.08704 0.09408 Eigenvalues --- 0.09641 0.09816 0.10478 0.11084 0.12253 Eigenvalues --- 0.14165 0.15123 0.15658 0.15858 0.15978 Eigenvalues --- 0.15993 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16174 0.17132 0.17716 0.19616 0.21669 Eigenvalues --- 0.22541 0.22763 0.23764 0.23992 0.24521 Eigenvalues --- 0.24948 0.24960 0.24989 0.25000 0.25000 Eigenvalues --- 0.25316 0.25375 0.25803 0.26672 0.27093 Eigenvalues --- 0.27450 0.27866 0.29142 0.29665 0.30409 Eigenvalues --- 0.30566 0.30677 0.30920 0.31744 0.31807 Eigenvalues --- 0.31863 0.31936 0.31964 0.31992 0.32043 Eigenvalues --- 0.32079 0.32109 0.32142 0.32150 0.32161 Eigenvalues --- 0.32170 0.32184 0.32209 0.32234 0.32296 Eigenvalues --- 0.32384 0.32795 0.33324 0.33344 0.33375 Eigenvalues --- 0.33545 0.34191 0.35232 0.37258 0.38126 Eigenvalues --- 0.41464 0.45875 0.47938 0.50391 0.51267 Eigenvalues --- 0.51831 0.51888 0.53634 0.54878 0.55294 Eigenvalues --- 0.56033 0.59643 0.98330 0.99485 RFO step: Lambda=-1.78686196D-03 EMin= 5.17094106D-03 Quartic linear search produced a step of 0.09784. Iteration 1 RMS(Cart)= 0.03747165 RMS(Int)= 0.00110676 Iteration 2 RMS(Cart)= 0.00173904 RMS(Int)= 0.00063935 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00063935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84932 0.00051 -0.00047 0.00119 0.00072 2.85004 R2 2.06712 0.00053 -0.00112 0.00021 -0.00091 2.06622 R3 2.06741 0.00063 -0.00105 0.00058 -0.00047 2.06694 R4 2.05919 0.00054 -0.00128 -0.00001 -0.00129 2.05791 R5 2.59317 0.00192 0.00049 0.00464 0.00513 2.59830 R6 2.27651 -0.00026 -0.00035 -0.00077 -0.00112 2.27539 R7 2.62872 0.00152 0.00075 0.00456 0.00531 2.63403 R8 2.62712 0.00005 0.00097 0.00223 0.00319 2.63031 R9 2.64399 0.00055 0.00170 0.00349 0.00523 2.64922 R10 2.61117 0.00186 0.00219 0.00697 0.00922 2.62039 R11 2.59007 -0.00286 0.00005 -0.00622 -0.00605 2.58402 R12 2.61369 0.00087 0.00185 0.00520 0.00701 2.62070 R13 2.85710 -0.00143 0.00030 -0.00219 -0.00197 2.85513 R14 2.65473 0.00071 0.00222 0.00503 0.00727 2.66200 R15 2.86997 -0.00066 -0.00026 -0.00331 -0.00352 2.86645 R16 2.64157 0.00024 0.00179 0.00303 0.00488 2.64645 R17 2.05283 0.00057 -0.00122 0.00025 -0.00097 2.05186 R18 2.05054 0.00060 -0.00131 0.00025 -0.00106 2.04948 R19 2.94685 -0.00027 -0.00004 -0.00228 -0.00227 2.94458 R20 2.07479 0.00032 -0.00107 -0.00040 -0.00147 2.07332 R21 2.07013 0.00084 -0.00099 0.00136 0.00037 2.07051 R22 2.95156 0.00041 0.00058 0.00322 0.00381 2.95537 R23 2.78852 0.00008 0.00042 0.00083 0.00125 2.78978 R24 2.07111 0.00060 -0.00134 0.00019 -0.00114 2.06996 R25 2.92752 -0.00053 0.00099 0.00067 0.00156 2.92908 R26 2.86206 -0.00219 -0.00003 -0.00781 -0.00784 2.85422 R27 2.07929 0.00047 -0.00089 0.00037 -0.00052 2.07877 R28 2.92510 0.00054 0.00075 0.00305 0.00380 2.92890 R29 2.94589 -0.00035 0.00033 0.00073 0.00091 2.94681 R30 2.07118 0.00074 -0.00119 0.00085 -0.00034 2.07084 R31 2.07730 0.00004 -0.00084 -0.00106 -0.00189 2.07541 R32 2.91138 -0.00020 0.00021 -0.00072 -0.00051 2.91087 R33 2.77633 0.00020 0.00075 0.00156 0.00235 2.77867 R34 2.07062 0.00038 -0.00117 -0.00031 -0.00147 2.06914 R35 2.06974 0.00029 -0.00118 -0.00069 -0.00187 2.06787 R36 2.75903 -0.00065 -0.00007 -0.00188 -0.00195 2.75708 R37 2.07009 0.00036 -0.00111 -0.00034 -0.00146 2.06864 R38 2.08518 0.00088 -0.00041 0.00231 0.00190 2.08708 R39 2.06924 0.00047 -0.00101 0.00013 -0.00089 2.06835 R40 2.93654 -0.00167 -0.00018 -0.00658 -0.00675 2.92978 R41 2.06274 0.00083 -0.00170 0.00052 -0.00118 2.06156 R42 2.74831 0.00222 0.00163 0.00789 0.00948 2.75779 R43 2.85956 -0.00130 -0.00004 -0.00462 -0.00465 2.85491 R44 2.70770 0.00433 0.00227 0.01344 0.01571 2.72341 R45 2.07672 -0.00026 -0.00124 -0.00248 -0.00372 2.07300 R46 2.52280 0.00069 -0.00031 0.00052 0.00021 2.52301 R47 2.05105 0.00065 -0.00093 0.00078 -0.00015 2.05090 R48 2.05634 0.00045 -0.00078 0.00034 -0.00044 2.05590 R49 2.55577 0.00354 -0.00016 0.00688 0.00673 2.56249 R50 2.29143 -0.00120 -0.00022 -0.00155 -0.00176 2.28966 R51 2.85132 0.00087 0.00011 0.00292 0.00303 2.85435 R52 2.06608 0.00053 -0.00110 0.00024 -0.00086 2.06522 R53 2.06776 0.00088 -0.00106 0.00146 0.00040 2.06816 R54 2.06110 -0.00001 -0.00115 -0.00174 -0.00289 2.05821 A1 1.92794 -0.00025 -0.00020 -0.00210 -0.00231 1.92563 A2 1.91734 -0.00018 -0.00040 -0.00226 -0.00267 1.91467 A3 1.90621 0.00034 -0.00097 0.00188 0.00091 1.90712 A4 1.87699 -0.00006 -0.00153 -0.00384 -0.00539 1.87160 A5 1.91902 0.00013 0.00163 0.00390 0.00553 1.92455 A6 1.91623 0.00001 0.00151 0.00237 0.00388 1.92011 A7 1.91530 -0.00002 -0.00060 -0.00067 -0.00133 1.91397 A8 2.20511 -0.00016 0.00113 0.00075 0.00181 2.20692 A9 2.16278 0.00018 -0.00053 -0.00008 -0.00067 2.16210 A10 2.05678 0.00120 -0.00044 0.00532 0.00488 2.06166 A11 2.13750 0.00098 0.00023 0.00429 0.00445 2.14194 A12 2.08804 -0.00126 -0.00153 -0.00780 -0.00938 2.07865 A13 2.05501 0.00025 0.00112 0.00219 0.00318 2.05819 A14 2.09321 -0.00015 -0.00053 -0.00001 -0.00062 2.09259 A15 2.22555 0.00000 -0.00014 -0.00233 -0.00235 2.22321 A16 1.96276 0.00015 0.00075 0.00237 0.00307 1.96583 A17 2.15416 -0.00037 -0.00042 -0.00426 -0.00473 2.14942 A18 1.90806 0.00024 -0.00049 0.00041 -0.00026 1.90780 A19 2.21601 0.00011 0.00063 0.00198 0.00254 2.21854 A20 2.03497 0.00010 0.00028 0.00186 0.00203 2.03700 A21 2.05953 0.00024 -0.00088 0.00042 -0.00051 2.05902 A22 2.18331 -0.00035 0.00037 -0.00328 -0.00286 2.18045 A23 2.10149 0.00001 -0.00013 -0.00009 -0.00023 2.10126 A24 2.10122 -0.00013 0.00059 -0.00013 0.00045 2.10167 A25 2.08027 0.00012 -0.00043 0.00029 -0.00014 2.08013 A26 2.12106 0.00014 -0.00072 -0.00145 -0.00215 2.11891 A27 2.06068 -0.00032 -0.00047 -0.00191 -0.00240 2.05828 A28 2.09997 0.00019 0.00113 0.00359 0.00471 2.10467 A29 2.00626 -0.00032 0.00039 -0.00128 -0.00090 2.00536 A30 1.88675 -0.00024 0.00179 -0.00300 -0.00121 1.88554 A31 1.94627 0.00061 0.00132 0.00894 0.01023 1.95649 A32 1.89426 0.00017 0.00006 -0.00091 -0.00087 1.89338 A33 1.87532 -0.00026 -0.00342 -0.00536 -0.00876 1.86656 A34 1.84805 0.00007 -0.00013 0.00171 0.00153 1.84958 A35 1.97331 -0.00005 0.00147 0.00324 0.00470 1.97801 A36 1.92466 0.00038 0.00011 0.00053 0.00066 1.92532 A37 1.86880 -0.00013 0.00041 -0.00047 -0.00004 1.86875 A38 1.94910 -0.00038 -0.00104 -0.00361 -0.00467 1.94443 A39 1.89139 0.00004 -0.00012 -0.00156 -0.00171 1.88969 A40 1.85025 0.00016 -0.00091 0.00187 0.00095 1.85120 A41 1.85273 0.00032 -0.00032 0.00139 0.00095 1.85368 A42 2.01601 -0.00027 0.00093 0.00183 0.00273 2.01875 A43 1.87736 -0.00033 -0.00416 -0.01306 -0.01722 1.86014 A44 1.92040 -0.00022 0.00271 0.00367 0.00636 1.92676 A45 1.91298 -0.00010 -0.00151 -0.00453 -0.00623 1.90675 A46 1.88261 0.00060 0.00216 0.00974 0.01194 1.89455 A47 1.86076 -0.00021 0.00152 0.00018 0.00181 1.86257 A48 1.94505 0.00037 0.00125 0.00919 0.01047 1.95552 A49 1.73899 -0.00006 0.00116 0.00480 0.00583 1.74482 A50 1.91243 -0.00031 -0.00225 -0.00936 -0.01170 1.90073 A51 2.04877 -0.00008 -0.00087 -0.00347 -0.00441 2.04437 A52 1.94874 0.00033 -0.00010 0.00122 0.00103 1.94976 A53 1.91512 0.00015 -0.00057 0.00159 0.00101 1.91614 A54 1.90056 -0.00041 0.00009 -0.00484 -0.00470 1.89586 A55 1.93692 0.00020 -0.00061 0.00021 -0.00048 1.93645 A56 1.86415 0.00022 0.00068 0.00403 0.00471 1.86885 A57 1.91572 -0.00029 0.00002 -0.00117 -0.00112 1.91461 A58 1.92990 0.00013 0.00043 0.00031 0.00074 1.93065 A59 1.99749 -0.00019 0.00036 -0.00112 -0.00081 1.99668 A60 1.89898 -0.00006 -0.00017 -0.00026 -0.00045 1.89853 A61 1.92956 -0.00012 0.00056 -0.00171 -0.00113 1.92843 A62 1.88865 0.00014 -0.00108 0.00037 -0.00067 1.88797 A63 1.88981 0.00003 -0.00158 -0.00317 -0.00476 1.88505 A64 1.85356 0.00023 0.00204 0.00657 0.00859 1.86216 A65 1.95470 0.00025 0.00069 0.00475 0.00535 1.96005 A66 1.98619 0.00009 0.00064 0.00400 0.00451 1.99070 A67 1.97633 -0.00015 0.00193 0.00439 0.00624 1.98257 A68 1.90078 0.00012 -0.00057 0.00021 -0.00036 1.90041 A69 2.01709 -0.00026 0.00100 -0.00056 0.00044 2.01753 A70 1.90560 0.00019 -0.00119 -0.00007 -0.00126 1.90433 A71 1.87725 -0.00001 0.00025 -0.00038 -0.00012 1.87712 A72 1.87943 0.00002 0.00117 0.00238 0.00354 1.88297 A73 1.87915 -0.00004 -0.00059 -0.00134 -0.00192 1.87723 A74 1.95663 0.00025 0.00021 -0.00003 0.00018 1.95681 A75 1.96534 -0.00020 0.00043 -0.00126 -0.00081 1.96453 A76 1.85664 -0.00004 0.00078 0.00264 0.00320 1.85983 A77 1.88720 0.00021 0.00021 0.00544 0.00563 1.89283 A78 1.96255 -0.00063 0.00035 -0.00706 -0.00659 1.95597 A79 1.83278 0.00040 -0.00209 -0.00007 -0.00208 1.83070 A80 2.00257 -0.00022 0.00146 -0.00160 -0.00029 2.00228 A81 1.87878 0.00035 -0.00060 -0.00132 -0.00185 1.87693 A82 1.85251 0.00032 -0.00066 0.00673 0.00602 1.85852 A83 1.96685 -0.00048 -0.00009 -0.00657 -0.00669 1.96016 A84 1.87776 0.00017 0.00152 0.00590 0.00749 1.88525 A85 1.87839 -0.00009 -0.00184 -0.00238 -0.00423 1.87416 A86 2.10625 -0.00011 -0.00050 -0.00307 -0.00356 2.10269 A87 2.05062 -0.00047 -0.00125 -0.00407 -0.00539 2.04522 A88 2.12359 0.00056 0.00163 0.00612 0.00766 2.13125 A89 2.10032 0.00021 -0.00020 -0.00128 -0.00149 2.09883 A90 2.08086 -0.00045 -0.00008 -0.00179 -0.00191 2.07896 A91 2.10197 0.00024 0.00029 0.00317 0.00342 2.10539 A92 2.03261 0.00187 -0.00401 0.00246 -0.00155 2.03105 A93 2.16106 0.00051 0.00065 0.00605 0.00017 2.16123 A94 1.93270 -0.00061 -0.00346 -0.00481 -0.01475 1.91795 A95 2.18864 0.00018 0.00275 0.00681 0.00305 2.19168 A96 1.93301 -0.00143 -0.00257 -0.01369 -0.01634 1.91667 A97 1.91861 0.00051 -0.00143 0.00145 -0.00010 1.91850 A98 1.90436 0.00053 0.00156 0.00625 0.00780 1.91216 A99 1.87633 -0.00003 -0.00301 -0.00666 -0.00987 1.86646 A100 1.91977 0.00055 0.00324 0.00819 0.01147 1.93123 A101 1.91162 -0.00013 0.00239 0.00446 0.00681 1.91843 A102 1.87299 -0.00012 0.00017 0.00349 0.00326 1.87624 D1 -0.97616 0.00033 0.00156 0.01984 0.02139 -0.95477 D2 2.16538 0.00012 0.00193 -0.00094 0.00097 2.16635 D3 1.09166 -0.00001 -0.00071 0.01242 0.01173 1.10339 D4 -2.04998 -0.00022 -0.00034 -0.00836 -0.00869 -2.05867 D5 -3.08887 0.00010 0.00029 0.01511 0.01541 -3.07346 D6 0.05267 -0.00011 0.00066 -0.00567 -0.00501 0.04766 D7 -3.06461 -0.00018 -0.00443 -0.01770 -0.02211 -3.08672 D8 0.07703 0.00002 -0.00479 0.00248 -0.00233 0.07470 D9 1.07913 0.00040 0.00021 0.01849 0.01867 1.09780 D10 -2.14235 0.00000 -0.00305 -0.00126 -0.00427 -2.14662 D11 3.10544 -0.00011 -0.00106 -0.00324 -0.00440 3.10103 D12 0.03068 -0.00011 -0.00251 -0.00393 -0.00651 0.02417 D13 0.04230 0.00035 0.00221 0.01659 0.01883 0.06113 D14 -3.03245 0.00035 0.00075 0.01590 0.01672 -3.01573 D15 -3.02306 0.00013 0.00457 0.01323 0.01772 -3.00534 D16 0.06026 0.00036 0.00320 0.01786 0.02100 0.08126 D17 0.04238 -0.00021 0.00144 -0.00547 -0.00401 0.03837 D18 3.12570 0.00002 0.00008 -0.00084 -0.00074 3.12496 D19 -0.12110 -0.00035 -0.00476 -0.02197 -0.02669 -0.14779 D20 3.12080 -0.00009 -0.00137 -0.00332 -0.00473 3.11607 D21 2.96314 -0.00035 -0.00355 -0.02154 -0.02506 2.93808 D22 -0.07814 -0.00010 -0.00015 -0.00289 -0.00309 -0.08124 D23 2.89801 0.00037 0.00475 0.02318 0.02793 2.92594 D24 -0.18091 0.00038 0.00343 0.02260 0.02606 -0.15485 D25 0.10636 0.00021 0.00336 0.01481 0.01817 0.12453 D26 -2.92979 0.00030 0.00587 0.02488 0.03073 -2.89906 D27 3.12940 -0.00009 -0.00070 -0.00741 -0.00813 3.12127 D28 0.09325 0.00000 0.00181 0.00265 0.00443 0.09768 D29 2.41506 -0.00027 -0.00260 -0.01733 -0.02000 2.39506 D30 -1.78202 -0.00057 -0.00369 -0.02340 -0.02716 -1.80917 D31 0.27672 -0.00007 -0.00273 -0.01575 -0.01851 0.25822 D32 -0.62174 0.00003 0.00100 0.00261 0.00361 -0.61813 D33 1.46438 -0.00027 -0.00010 -0.00346 -0.00355 1.46082 D34 -2.76007 0.00023 0.00087 0.00419 0.00510 -2.75497 D35 -0.01792 -0.00010 0.00042 -0.00329 -0.00288 -0.02080 D36 -3.13798 -0.00020 -0.00082 -0.00661 -0.00745 3.13776 D37 3.00985 -0.00015 -0.00236 -0.01387 -0.01623 2.99363 D38 -0.11020 -0.00025 -0.00359 -0.01718 -0.02079 -0.13099 D39 -0.04810 0.00006 -0.00320 -0.00437 -0.00754 -0.05564 D40 2.07062 -0.00012 -0.00156 -0.00863 -0.01016 2.06046 D41 -2.18796 0.00016 0.00003 -0.00338 -0.00331 -2.19127 D42 -3.07441 0.00012 -0.00044 0.00627 0.00581 -3.06860 D43 -0.95569 -0.00005 0.00119 0.00201 0.00319 -0.95250 D44 1.06891 0.00023 0.00278 0.00725 0.01005 1.07895 D45 -0.05486 0.00008 -0.00279 -0.00112 -0.00393 -0.05879 D46 -3.13689 -0.00014 -0.00135 -0.00566 -0.00705 3.13925 D47 3.06545 0.00017 -0.00155 0.00216 0.00059 3.06604 D48 -0.01658 -0.00004 -0.00011 -0.00239 -0.00253 -0.01911 D49 0.56387 -0.00026 0.00214 0.00171 0.00387 0.56774 D50 -1.63208 -0.00001 0.00232 0.00361 0.00596 -1.62612 D51 2.64569 -0.00032 0.00311 0.00138 0.00452 2.65021 D52 -1.55075 0.00015 -0.00046 0.00713 0.00668 -1.54407 D53 2.53648 0.00039 -0.00028 0.00903 0.00877 2.54526 D54 0.53107 0.00008 0.00051 0.00681 0.00733 0.53840 D55 2.74140 0.00011 0.00144 0.00831 0.00975 2.75115 D56 0.54546 0.00036 0.00162 0.01021 0.01184 0.55729 D57 -1.45996 0.00005 0.00241 0.00798 0.01040 -1.44957 D58 -1.08640 -0.00003 0.00165 0.00284 0.00454 -1.08186 D59 1.04694 -0.00025 0.00544 0.00975 0.01520 1.06214 D60 -3.13306 0.00009 0.00575 0.01377 0.01952 -3.11354 D61 1.09639 0.00013 0.00212 0.00321 0.00537 1.10176 D62 -3.05346 -0.00009 0.00591 0.01012 0.01604 -3.03743 D63 -0.95028 0.00025 0.00622 0.01414 0.02035 -0.92992 D64 3.12804 0.00014 0.00033 0.00248 0.00286 3.13090 D65 -1.02181 -0.00008 0.00412 0.00940 0.01353 -1.00828 D66 1.08138 0.00026 0.00443 0.01342 0.01784 1.09923 D67 1.19627 0.00006 0.00284 0.01075 0.01357 1.20984 D68 -2.81745 0.00017 0.00670 0.02490 0.03157 -2.78588 D69 -1.01329 0.00013 0.00160 0.00880 0.01041 -1.00288 D70 1.25617 0.00023 0.00546 0.02295 0.02841 1.28458 D71 -3.06981 0.00018 0.00288 0.01148 0.01437 -3.05544 D72 -0.80035 0.00028 0.00674 0.02563 0.03237 -0.76797 D73 1.05083 0.00000 -0.00340 -0.00707 -0.01043 1.04040 D74 -1.05631 -0.00015 -0.00456 -0.01296 -0.01749 -1.07381 D75 2.98059 -0.00026 -0.00140 -0.00279 -0.00428 2.97632 D76 -1.14217 0.00026 -0.00595 -0.01250 -0.01840 -1.16058 D77 3.03387 0.00011 -0.00712 -0.01839 -0.02547 3.00840 D78 0.78760 0.00000 -0.00395 -0.00821 -0.01226 0.77534 D79 3.07355 -0.00027 -0.00929 -0.02387 -0.03306 3.04049 D80 0.96641 -0.00042 -0.01046 -0.02976 -0.04013 0.92628 D81 -1.27987 -0.00053 -0.00729 -0.01958 -0.02691 -1.30678 D82 -2.75171 -0.00003 0.00032 -0.00832 -0.00787 -2.75958 D83 0.38080 0.00005 0.00130 0.00444 0.00579 0.38659 D84 -0.65491 0.00002 0.00253 -0.00242 0.00021 -0.65470 D85 2.47760 0.00011 0.00352 0.01033 0.01387 2.49147 D86 1.43115 0.00013 0.00345 0.00006 0.00366 1.43480 D87 -1.71953 0.00021 0.00444 0.01282 0.01732 -1.70221 D88 1.02412 0.00017 0.00140 0.01226 0.01363 1.03775 D89 3.05880 0.00028 0.00196 0.01523 0.01716 3.07596 D90 -1.09611 0.00030 0.00217 0.01254 0.01466 -1.08145 D91 3.07932 -0.00005 0.00264 0.01216 0.01477 3.09409 D92 -1.16919 0.00005 0.00319 0.01513 0.01830 -1.15089 D93 0.95909 0.00008 0.00341 0.01244 0.01580 0.97489 D94 -0.90365 -0.00015 -0.00064 0.00049 -0.00014 -0.90378 D95 1.13103 -0.00004 -0.00009 0.00346 0.00339 1.13442 D96 -3.02388 -0.00002 0.00013 0.00076 0.00090 -3.02298 D97 1.77747 -0.00025 0.00555 0.02164 0.02718 1.80465 D98 -2.37288 0.00006 0.00630 0.02781 0.03411 -2.33877 D99 -0.37438 0.00040 0.00447 0.02865 0.03309 -0.34129 D100 -0.22080 0.00007 0.00334 0.01978 0.02311 -0.19769 D101 1.91203 0.00038 0.00408 0.02596 0.03004 1.94208 D102 -2.37266 0.00073 0.00226 0.02679 0.02903 -2.34363 D103 -2.44972 0.00027 0.00755 0.03526 0.04283 -2.40689 D104 -0.31689 0.00058 0.00830 0.04144 0.04976 -0.26713 D105 1.68161 0.00093 0.00648 0.04227 0.04874 1.73035 D106 -0.86368 0.00005 -0.00061 -0.00361 -0.00425 -0.86793 D107 1.25100 0.00007 -0.00189 -0.00408 -0.00600 1.24500 D108 -3.00304 0.00024 0.00077 0.00273 0.00349 -2.99955 D109 -2.98356 -0.00008 0.00051 -0.00496 -0.00447 -2.98803 D110 -0.86888 -0.00006 -0.00077 -0.00543 -0.00621 -0.87509 D111 1.16026 0.00011 0.00189 0.00139 0.00328 1.16354 D112 1.24738 -0.00024 -0.00060 -0.00937 -0.01000 1.23738 D113 -2.92113 -0.00023 -0.00188 -0.00984 -0.01174 -2.93287 D114 -0.89198 -0.00006 0.00078 -0.00303 -0.00226 -0.89424 D115 0.88654 0.00002 -0.00180 -0.00664 -0.00847 0.87807 D116 -1.38800 -0.00021 -0.00496 -0.02050 -0.02550 -1.41350 D117 -1.23382 0.00011 -0.00102 -0.00583 -0.00686 -1.24068 D118 2.77483 -0.00011 -0.00418 -0.01969 -0.02389 2.75094 D119 3.04733 -0.00024 -0.00203 -0.01209 -0.01413 3.03319 D120 0.77279 -0.00047 -0.00519 -0.02595 -0.03116 0.74163 D121 2.93743 0.00015 -0.00009 0.01513 0.01504 2.95246 D122 -1.23116 0.00005 0.00050 0.01441 0.01490 -1.21626 D123 0.88964 -0.00004 -0.00048 0.01221 0.01171 0.90135 D124 -1.08714 0.00046 0.00317 0.02964 0.03282 -1.05432 D125 1.02745 0.00035 0.00375 0.02892 0.03268 1.06013 D126 -3.13493 0.00027 0.00277 0.02671 0.02949 -3.10544 D127 -0.49813 -0.00017 -0.00100 -0.02103 -0.02204 -0.52017 D128 -2.70285 0.00035 -0.00147 -0.01010 -0.01152 -2.71437 D129 1.57299 0.00013 0.00128 -0.01001 -0.00871 1.56428 D130 -2.67487 -0.00023 -0.00184 -0.02332 -0.02521 -2.70007 D131 1.40359 0.00029 -0.00230 -0.01239 -0.01468 1.38891 D132 -0.60375 0.00008 0.00044 -0.01230 -0.01187 -0.61563 D133 1.59291 -0.00049 0.00038 -0.02262 -0.02242 1.57048 D134 -0.61182 0.00003 -0.00008 -0.01169 -0.01190 -0.62372 D135 -2.61916 -0.00018 0.00266 -0.01160 -0.00909 -2.62825 D136 0.35529 -0.00042 -0.00509 -0.03229 -0.03739 0.31790 D137 -1.79286 -0.00031 -0.00608 -0.02968 -0.03571 -1.82857 D138 2.44230 -0.00047 -0.00525 -0.03251 -0.03782 2.40448 D139 0.69718 0.00023 -0.00018 0.01330 0.01299 0.71017 D140 -2.52248 0.00005 -0.00235 -0.00093 -0.00324 -2.52572 D141 2.85568 0.00013 0.00010 0.00473 0.00471 2.86040 D142 -0.36399 -0.00005 -0.00207 -0.00950 -0.01152 -0.37550 D143 -1.35969 -0.00015 -0.00123 0.00176 0.00039 -1.35930 D144 1.70383 -0.00033 -0.00340 -0.01248 -0.01584 1.68798 D145 -2.68852 0.00034 0.00654 0.04185 0.04835 -2.64016 D146 1.36906 0.00070 0.00516 0.04970 0.05492 1.42398 D147 -0.69839 0.00083 0.00453 0.04783 0.05235 -0.64605 D148 -0.07508 -0.00010 -0.00088 -0.00120 -0.00203 -0.07711 D149 3.07571 -0.00019 -0.00187 -0.01408 -0.01587 3.05984 D150 -3.13529 0.00014 0.00148 0.01412 0.01564 -3.11964 D151 0.01550 0.00005 0.00049 0.00124 0.00180 0.01730 D152 0.04168 -0.00120 0.00295 -0.11057 -0.10724 -0.06557 D153 -3.14058 0.00093 -0.00322 0.09704 0.09345 -3.04713 D154 -0.91836 -0.00089 0.00676 -0.10499 -0.09813 -1.01649 D155 1.15257 -0.00149 0.00029 -0.12080 -0.12023 1.03234 D156 -3.03401 -0.00101 0.00332 -0.11057 -0.10701 -3.14102 D157 2.18179 0.00129 0.00051 0.10658 0.10678 2.28857 D158 -2.03047 0.00069 -0.00596 0.09077 0.08468 -1.94579 D159 0.06614 0.00117 -0.00293 0.10100 0.09790 0.16404 Item Value Threshold Converged? Maximum Force 0.004327 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.187288 0.001800 NO RMS Displacement 0.037534 0.001200 NO Predicted change in Energy=-1.048701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135736 0.279030 -0.183808 2 6 0 -0.008748 0.120805 1.309071 3 8 0 1.229758 0.183466 1.902956 4 6 0 1.308164 -0.010119 3.281087 5 6 0 0.945855 -1.205723 3.894802 6 6 0 1.092827 -1.351060 5.265961 7 6 0 1.746401 -0.421865 6.061380 8 6 0 2.136203 0.780812 5.440115 9 6 0 1.885351 0.988404 4.078053 10 1 0 2.182147 1.914007 3.597017 11 1 0 2.648789 1.551680 6.007548 12 6 0 2.123723 -0.832817 7.471915 13 6 0 1.651029 -2.257913 7.888642 14 6 0 1.622959 -3.273523 6.699701 15 6 0 0.597222 -2.717102 5.679519 16 6 0 -0.796525 -2.650534 6.354239 17 1 0 -1.523839 -2.213385 5.660856 18 1 0 -1.131182 -3.674146 6.569642 19 6 0 -0.743429 -1.813977 7.646552 20 7 0 0.341635 -2.185687 8.566648 21 6 0 0.034417 -3.348678 9.392302 22 1 0 -0.848699 -3.128175 10.000413 23 1 0 -0.165516 -4.285135 8.841982 24 1 0 0.871740 -3.537197 10.071520 25 1 0 -0.618154 -0.759637 7.379012 26 1 0 -1.689541 -1.889820 8.191108 27 6 0 0.530836 -3.413555 4.285882 28 6 0 1.717363 -4.386077 4.062240 29 6 0 2.991296 -4.003822 4.778722 30 6 0 2.950354 -3.528549 6.025713 31 1 0 3.869051 -3.323913 6.571350 32 1 0 3.927616 -4.216864 4.272981 33 8 0 1.908269 -4.518491 2.639925 34 6 0 2.427493 -5.694637 2.208818 35 8 0 2.788797 -6.583872 2.948269 36 6 0 2.688532 -5.627124 0.722623 37 1 0 1.759431 -5.401821 0.193121 38 1 0 3.386152 -4.812926 0.503134 39 1 0 3.104739 -6.574277 0.382128 40 1 0 1.394677 -5.363352 4.441954 41 1 0 -0.399343 -3.963719 4.136834 42 8 0 0.500047 -2.347862 3.289352 43 1 0 1.249319 -4.224269 7.107814 44 1 0 2.360443 -2.625748 8.637829 45 1 0 3.216721 -0.790097 7.557234 46 1 0 1.735228 -0.135347 8.222309 47 8 0 -1.038597 -0.017763 1.917374 48 1 0 0.678703 1.198849 -0.417544 49 1 0 0.719023 -0.553240 -0.588102 50 1 0 -0.852678 0.297995 -0.640527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508177 0.000000 3 O 2.358093 1.374963 0.000000 4 C 3.669291 2.374920 1.393867 0.000000 5 C 4.415410 3.058913 2.444973 1.391899 0.000000 6 C 5.768293 4.363122 3.699098 2.405041 1.386651 7 C 6.487516 5.095045 4.233891 2.844576 2.439132 8 C 5.990173 4.701271 3.699994 2.443895 2.784105 9 C 4.661312 3.465199 2.410139 1.401908 2.393830 10 H 4.599521 3.640095 2.602241 2.136801 3.368947 11 H 6.802056 5.584406 4.553386 3.416150 3.868714 12 C 7.987390 6.590711 5.731082 4.347989 3.784464 13 C 8.596316 7.190543 6.478135 5.138064 4.189884 14 C 7.887659 6.575927 5.925718 4.736647 3.549891 15 C 6.600635 5.246116 4.803730 3.685875 2.364536 16 C 7.224785 5.809874 5.652548 4.565717 3.342484 17 H 6.567071 5.165460 5.239179 4.305569 3.199018 18 H 7.927280 6.582941 6.498704 5.494551 4.190700 19 C 8.152800 6.666844 6.393132 5.149779 4.159241 20 N 9.093279 7.623326 7.127864 5.796933 4.811607 21 C 10.240724 8.796466 8.366313 7.079221 5.970385 22 H 10.784087 9.316696 8.991983 7.715159 6.647912 23 H 10.118658 8.728209 8.370499 7.167360 5.932328 24 H 10.967090 9.536077 8.983148 7.664250 6.602509 25 H 7.670947 6.163663 5.855887 4.589714 3.845106 26 H 8.841650 7.364110 7.236137 6.052092 5.086408 27 C 5.811146 4.652339 4.370971 3.632799 2.280287 28 C 6.503360 5.556202 5.077498 4.463928 3.276875 29 C 7.150087 6.168573 5.376469 4.585358 3.576940 30 C 7.808834 6.657386 5.808324 4.754904 3.735548 31 H 8.517688 7.388842 6.407923 5.325900 4.493964 32 H 7.379322 6.564686 5.679644 5.053918 4.254514 33 O 5.842221 5.193187 4.807484 4.593107 3.670884 34 C 6.830923 6.369002 6.006682 5.892063 5.018780 35 O 7.996753 7.447545 7.022830 6.746649 5.763406 36 C 6.497772 6.376357 6.106077 6.324706 5.713881 37 H 5.920349 5.905184 5.865111 6.229738 5.654343 38 H 6.079894 6.042896 5.619028 5.924695 5.519998 39 H 7.490199 7.441582 7.176041 7.397284 6.769123 40 H 7.403991 6.469972 6.102533 5.478340 4.217428 41 H 6.079077 4.983186 4.984307 4.390767 3.078097 42 O 4.369911 3.205417 2.976943 2.473492 1.367405 43 H 8.642194 7.354442 6.820488 5.692659 4.418954 44 H 9.550306 8.177244 7.384351 6.053387 5.149159 45 H 8.399955 7.090341 6.071796 4.747251 4.329317 46 H 8.566965 7.134419 6.347548 4.961224 4.527265 47 O 2.425306 1.204086 2.277309 2.714233 3.042946 48 H 1.093395 2.148480 2.592178 3.941788 4.944660 49 H 1.093778 2.140853 2.647444 3.951290 4.535814 50 H 1.088997 2.131794 3.289219 4.488121 5.105399 6 7 8 9 10 6 C 0.000000 7 C 1.386814 0.000000 8 C 2.379883 1.408669 0.000000 9 C 2.740859 2.437570 1.400441 0.000000 10 H 3.825265 3.423340 2.164082 1.084539 0.000000 11 H 3.375925 2.170733 1.085800 2.150132 2.481873 12 C 2.489488 1.516859 2.594641 3.859011 4.750083 13 C 2.830623 2.592114 3.932496 5.011393 6.008747 14 C 2.456117 2.924832 4.276401 5.010579 6.070404 15 C 1.510869 2.595100 3.828992 4.237304 5.319396 16 C 2.538234 3.393996 4.605502 5.061161 6.108174 17 H 2.783250 3.750257 4.733904 4.937539 5.918541 18 H 3.470234 4.372201 5.638997 6.086613 7.144375 19 C 3.041930 3.263433 4.460221 5.243854 6.233425 20 N 3.486463 3.370580 4.668598 5.710114 6.700165 21 C 4.705040 4.753122 6.090154 7.104751 8.117508 22 H 5.416890 5.438257 6.707171 7.713339 8.695580 23 H 4.793761 5.129525 6.521842 7.396707 8.452842 24 H 5.284077 5.152820 6.457088 7.578266 8.564577 25 H 2.782484 2.727887 3.703889 4.496612 5.412351 26 H 4.072875 4.300736 5.416323 6.162892 7.110889 27 C 2.351654 3.685132 4.637043 4.610330 5.619989 28 C 3.324202 4.439863 5.363833 5.377128 6.334312 29 C 3.298293 4.003172 4.905236 5.161043 6.088665 30 C 2.961265 3.332006 4.424518 5.032938 6.009170 31 H 3.647412 3.631473 4.596871 5.361686 6.255247 32 H 4.151491 4.728434 5.435819 5.594967 6.410240 33 O 4.194477 5.339934 5.997969 5.691628 6.509075 34 C 5.476690 6.565688 7.242760 6.960675 7.738137 35 O 5.969115 6.982004 7.802162 7.709214 8.544170 36 C 6.439948 7.515628 7.976305 7.461181 8.086237 37 H 6.525852 7.696531 8.117749 7.479541 8.080009 38 H 6.318891 7.270784 7.564790 6.977670 7.501558 39 H 7.428433 8.482403 8.978787 8.505346 9.123467 40 H 4.107139 5.211962 6.268727 6.381065 7.368445 41 H 3.213640 4.566489 5.535170 5.454062 6.442294 42 O 2.291722 3.598194 4.134173 3.697538 4.592128 43 H 3.416466 3.974970 5.349637 6.062668 7.132622 44 H 3.821148 3.445612 4.677639 5.837753 6.786085 45 H 3.174199 2.129558 2.849117 4.127991 4.905694 46 H 3.260465 2.179870 2.956473 4.296535 5.078673 47 O 4.187324 5.009221 4.809031 3.772317 4.114138 48 H 6.243057 6.763368 6.050721 4.659472 4.346089 49 H 5.919992 6.729664 6.334627 5.050741 5.073782 50 H 6.433582 7.224193 6.792697 5.498951 5.456962 11 12 13 14 15 11 H 0.000000 12 C 2.847085 0.000000 13 C 4.364292 1.558204 0.000000 14 C 4.981364 2.608472 1.563916 0.000000 15 C 4.747529 3.015530 2.490299 1.550004 0.000000 16 C 5.445089 3.616786 2.915315 2.522174 1.549906 17 H 5.630873 4.300070 3.878762 3.479285 2.180132 18 H 6.474055 4.413803 3.389126 2.786164 2.166940 19 C 5.051843 3.035412 2.447266 2.937107 2.546016 20 N 5.083293 2.490891 1.476286 2.512105 2.946734 21 C 6.504231 3.792446 2.462559 3.127174 3.807939 22 H 7.076471 4.527390 3.386085 4.126127 4.574909 23 H 7.072676 4.363049 2.884150 2.968395 3.611325 24 H 6.750589 3.954628 2.647417 3.464538 4.476337 25 H 4.230369 2.744426 2.766540 3.435648 2.863055 26 H 5.952560 4.021874 3.374372 3.887363 3.495963 27 C 5.665988 4.398670 3.945912 2.653085 1.559383 28 C 6.317336 4.941323 4.378908 2.864069 2.579881 29 C 5.700081 4.249852 3.810002 2.468976 2.863333 30 C 5.089204 3.168879 2.602551 1.510389 2.513072 31 H 5.057502 3.172184 2.791279 2.250320 3.445062 32 H 6.157940 4.993895 4.700356 3.477112 3.913970 33 O 6.981134 6.081015 5.720613 4.255952 3.768684 34 C 8.184647 7.171455 6.683890 5.164988 4.925584 35 O 8.692870 7.347131 6.664512 5.137200 5.216765 36 C 8.914440 8.298032 7.986227 6.511555 6.116586 37 H 9.107673 8.601706 8.313661 6.847179 6.217637 38 H 8.446922 8.123971 8.005278 6.623900 6.242241 39 H 9.893655 9.175611 8.780206 7.280273 7.016252 40 H 7.200108 5.498902 4.646410 3.084951 3.028224 41 H 6.573454 5.224095 4.603244 3.336819 2.219700 42 O 5.216523 4.735559 4.741974 3.707865 2.420471 43 H 6.044062 3.521235 2.153513 1.100037 2.176421 44 H 4.944940 2.151742 1.095378 2.172519 3.445126 45 H 2.864960 1.097156 2.171568 3.072921 3.755122 46 H 2.930158 1.095665 2.150281 3.489855 3.798197 47 O 5.726211 6.443408 6.921589 6.368242 4.910811 48 H 6.729601 8.274014 9.049162 8.458658 7.246757 49 H 7.187300 8.186282 8.696535 7.831290 6.631757 50 H 7.617670 8.714896 9.249213 8.530150 7.150944 16 17 18 19 20 16 C 0.000000 17 H 1.095840 0.000000 18 H 1.098260 1.764622 0.000000 19 C 1.540364 2.170612 2.184106 0.000000 20 N 2.531056 3.453171 2.893568 1.470411 0.000000 21 C 3.226097 4.200088 3.071150 2.451122 1.458985 22 H 3.677696 4.486024 3.485409 2.697937 2.088267 23 H 3.042853 4.031966 2.543491 2.805291 2.177313 24 H 4.169828 5.190880 4.036534 3.385075 2.090988 25 H 2.158117 2.426047 3.068002 1.094944 2.089328 26 H 2.179508 2.556233 2.474821 1.094268 2.086683 27 C 2.573361 2.748208 2.836507 3.934019 4.457400 28 C 3.819031 4.216818 3.861104 5.051583 5.198465 29 C 4.319864 4.936625 4.506763 5.193076 4.967364 30 C 3.862375 4.677732 4.120194 4.383025 3.881372 31 H 4.718917 5.580818 5.012485 4.971010 4.209447 32 H 5.394676 5.971472 5.582171 6.242877 5.951514 33 O 4.959970 5.120440 5.039232 6.277915 6.559144 34 C 6.070039 6.296722 5.980246 7.394811 7.555498 35 O 6.318727 6.712534 6.078411 7.569834 7.543130 36 C 7.260909 7.333746 7.252032 8.617380 8.881450 37 H 7.215391 7.130365 7.211139 8.642371 9.081279 38 H 7.510403 7.580746 7.648898 8.779268 9.010645 39 H 8.141359 8.264749 8.039845 9.499511 9.689212 40 H 3.977132 4.463826 3.709506 5.238226 5.312208 41 H 2.607507 2.578915 2.556950 4.130122 4.830497 42 O 3.341593 3.120613 3.896183 4.562506 5.282164 43 H 2.688865 3.718567 2.501810 3.173451 2.666065 44 H 3.896389 4.911217 4.191418 3.357919 2.067440 45 H 4.584165 5.300463 5.310117 4.091344 3.351524 46 H 4.028105 4.636896 4.844658 3.048448 2.502911 47 O 5.164867 4.366907 5.917880 6.011405 7.128659 48 H 7.927868 7.310368 8.708761 8.725206 9.606477 49 H 7.408888 6.843682 8.024750 8.457999 9.306812 50 H 7.591029 6.816518 8.236625 8.552663 9.610782 21 22 23 24 25 21 C 0.000000 22 H 1.094675 0.000000 23 H 1.104435 1.774052 0.000000 24 H 1.094526 1.769821 1.774000 0.000000 25 H 3.343998 3.540461 3.843734 4.145386 0.000000 26 H 2.557962 2.348217 2.912700 3.579101 1.756326 27 C 5.130903 5.885612 4.690693 5.796992 4.234490 28 C 5.684899 6.590060 5.138225 6.127571 5.441202 29 C 5.518829 6.540518 5.153123 5.720487 5.505849 30 C 4.457462 5.512835 4.267604 4.548546 4.715140 31 H 4.760547 5.835577 4.728366 4.613085 5.230950 32 H 6.489854 7.536704 6.134669 6.589642 6.501067 33 O 7.104533 7.981895 6.543741 7.567427 6.555207 34 C 7.926714 8.833410 7.260114 8.300423 7.769241 35 O 7.718721 8.654823 6.981977 7.981105 8.072206 36 C 9.348742 10.238855 8.710368 9.750406 8.884487 37 H 9.582067 10.399750 8.930577 10.091957 8.879179 38 H 9.612256 10.534261 9.079057 9.975157 8.929799 39 H 10.050602 10.955213 9.354350 10.396849 9.829870 40 H 5.514995 6.397282 4.791346 5.941407 5.819965 41 H 5.309084 5.939833 4.721906 6.084248 4.563522 42 O 6.201972 6.889583 5.918421 6.895686 4.527489 43 H 2.731581 3.737678 2.238929 3.065647 3.945209 44 H 2.549952 3.522451 3.029144 2.258859 3.733501 45 H 4.476704 5.288041 5.030447 4.400810 3.839136 46 H 3.819311 4.335361 4.606252 3.967086 2.576684 47 O 8.253539 8.662924 8.180643 9.084377 5.527806 48 H 10.831814 11.383757 10.794702 11.510337 8.142714 49 H 10.387090 11.009300 10.180173 11.070450 8.081185 50 H 10.711808 11.178921 10.554394 11.507836 8.092379 26 27 28 29 30 26 H 0.000000 27 C 4.743694 0.000000 28 C 5.906424 1.550375 0.000000 29 C 6.166330 2.577823 1.510752 0.000000 30 C 5.376151 2.982332 2.472013 1.335120 0.000000 31 H 5.964746 4.046613 3.471827 2.108612 1.087934 32 H 7.233209 3.490500 2.226716 1.085291 2.121530 33 O 7.118271 2.413997 1.441166 2.451996 3.678245 34 C 8.198440 3.621442 2.377349 3.127482 4.419730 35 O 8.341283 4.115642 2.686858 3.169893 4.339557 36 C 9.429382 4.717240 3.692751 4.379351 5.709232 37 H 9.391345 4.713103 4.000448 4.949710 6.240719 38 H 9.664996 4.941685 3.954022 4.369349 5.686687 39 H 10.291231 5.643973 4.500695 5.094129 6.414853 40 H 5.969421 2.138291 1.096985 2.123895 2.880092 41 H 4.733160 1.090930 2.159721 3.451096 3.870104 42 O 5.388071 1.459357 2.496705 3.341669 3.858199 43 H 3.906415 3.022710 3.085574 2.916805 2.132719 44 H 4.140474 4.786183 4.944525 4.146055 2.825987 45 H 5.067800 4.979785 5.233940 4.254289 3.148909 46 H 3.848142 5.262382 5.947705 5.329268 4.220827 47 O 6.579367 4.427680 5.592667 6.349489 6.716829 48 H 9.447610 6.589260 7.234547 7.708245 8.308083 49 H 9.201204 5.654426 6.108437 6.772927 7.587743 50 H 9.136993 6.321331 7.117700 7.915177 8.575794 31 32 33 34 35 31 H 0.000000 32 H 2.466433 0.000000 33 O 4.552778 2.614500 0.000000 34 C 5.170117 2.948720 1.356012 0.000000 35 O 4.992093 2.941852 2.266320 1.211638 0.000000 36 C 6.395781 4.016118 2.348175 1.510455 2.424648 37 H 7.032070 4.769739 2.605624 2.143614 3.169808 38 H 6.266864 3.854895 2.614709 2.146112 3.077623 39 H 7.032460 4.623122 3.279549 2.137574 2.585535 40 H 3.849177 2.785457 2.055451 2.482611 2.379986 41 H 4.955341 4.336495 2.805991 3.834622 4.294430 42 O 4.803580 4.026031 2.667673 4.010426 4.826852 43 H 2.821601 3.899950 4.525795 5.248833 5.023896 44 H 2.652107 4.903018 6.305696 7.124238 6.944158 45 H 2.796020 4.799419 6.308161 7.299518 7.415761 46 H 4.176819 6.087901 7.099641 8.218699 8.396962 47 O 7.528289 6.916979 5.427951 6.657749 7.669776 48 H 8.915062 7.866791 6.599085 7.581306 8.737960 49 H 8.298015 6.880940 5.249541 6.097179 7.290981 50 H 9.350086 8.208394 6.448467 7.402022 8.573208 36 37 38 39 40 36 C 0.000000 37 H 1.092869 0.000000 38 H 1.094426 1.757592 0.000000 39 H 1.089157 1.794500 1.787789 0.000000 40 H 3.946779 4.264635 4.447836 4.568680 0.000000 41 H 4.894765 4.720309 5.315534 5.761199 2.295774 42 O 4.704373 4.527622 4.708413 5.753169 3.349931 43 H 6.694027 7.032768 6.966661 7.362063 2.902662 44 H 8.471505 8.909596 8.485817 9.181583 5.102211 45 H 8.389739 8.810327 8.122326 9.216909 5.825760 46 H 9.344180 9.602302 9.175563 10.237373 6.460580 47 O 6.839872 6.307938 6.676231 7.906458 6.392937 48 H 7.206477 6.716378 6.657280 8.182091 8.196940 49 H 5.598327 5.020109 5.142888 6.548731 6.992507 50 H 7.036006 6.325029 6.737742 7.995943 7.933037 41 42 43 44 45 41 H 0.000000 42 O 2.034237 0.000000 43 H 3.407740 4.320066 0.000000 44 H 5.446608 5.669613 2.476048 0.000000 45 H 5.903129 5.293560 3.983238 2.295760 0.000000 46 H 5.991989 5.545716 4.265851 2.601085 1.750955 47 O 4.572222 3.111126 7.061864 7.969917 7.107197 48 H 6.968260 5.133434 9.293375 9.972742 8.602007 49 H 5.933559 4.278231 8.543113 9.597258 8.522975 50 H 6.418013 4.926902 9.214448 10.245014 9.216683 46 47 48 49 50 46 H 0.000000 47 O 6.889132 0.000000 48 H 8.805872 3.143423 0.000000 49 H 8.878663 3.106987 1.760833 0.000000 50 H 9.243101 2.584013 1.790639 1.788182 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.747286 -2.673243 -0.594167 2 6 0 -3.244229 -2.584208 -0.680711 3 8 0 -2.725427 -2.299394 0.560357 4 6 0 -1.348644 -2.111236 0.669586 5 6 0 -0.676837 -1.077616 0.023298 6 6 0 0.687466 -0.916033 0.211366 7 6 0 1.413385 -1.631417 1.151855 8 6 0 0.732225 -2.663862 1.825965 9 6 0 -0.618983 -2.914875 1.556776 10 1 0 -1.145924 -3.710338 2.072331 11 1 0 1.243920 -3.264481 2.571879 12 6 0 2.812172 -1.150129 1.487445 13 6 0 3.301199 0.074745 0.657664 14 6 0 2.149157 1.057044 0.265592 15 6 0 1.172760 0.245757 -0.623775 16 6 0 1.924614 -0.225355 -1.894592 17 1 0 1.260841 -0.841875 -2.511174 18 1 0 2.191851 0.657031 -2.491377 19 6 0 3.184109 -1.030403 -1.522714 20 7 0 4.051263 -0.377769 -0.530635 21 6 0 4.930303 0.637281 -1.101248 22 1 0 5.581156 0.165293 -1.844169 23 1 0 4.422890 1.485547 -1.593950 24 1 0 5.565573 1.047122 -0.309762 25 1 0 2.875993 -2.001231 -1.120893 26 1 0 3.784727 -1.235458 -2.414135 27 6 0 -0.191571 0.914197 -0.975153 28 6 0 -0.452199 2.187928 -0.130557 29 6 0 0.176600 2.174819 1.243056 30 6 0 1.407938 1.689819 1.419483 31 1 0 1.892563 1.748019 2.391775 32 1 0 -0.375432 2.653371 2.045617 33 8 0 -1.878191 2.389655 -0.077536 34 6 0 -2.300615 3.671103 0.057440 35 8 0 -1.555128 4.615779 0.198520 36 6 0 -3.800839 3.702159 0.230173 37 1 0 -4.282587 3.228738 -0.628986 38 1 0 -4.086450 3.124076 1.114488 39 1 0 -4.134244 4.733465 0.337460 40 1 0 -0.023195 3.026973 -0.692105 41 1 0 -0.268702 1.178172 -2.030850 42 8 0 -1.218397 -0.101603 -0.766581 43 1 0 2.608597 1.855720 -0.335335 44 1 0 4.019463 0.618933 1.280409 45 1 0 2.832597 -0.880439 2.550743 46 1 0 3.560998 -1.940119 1.362317 47 8 0 -2.573134 -2.753956 -1.665921 48 1 0 -5.041548 -3.396466 0.171256 49 1 0 -5.157725 -1.703447 -0.298555 50 1 0 -5.146339 -2.966890 -1.563931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2325018 0.1831817 0.1227563 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2659.1684236614 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.10D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.003051 -0.000299 0.008065 Ang= -0.99 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) = -1244.93769503 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261683 -0.000850610 0.000875550 2 6 0.000381714 0.002358521 0.001002716 3 8 0.000170592 -0.000736485 0.000106217 4 6 0.000115699 0.000093066 0.001114359 5 6 -0.000261047 -0.000281604 0.000090255 6 6 0.000150963 0.001001300 -0.000266053 7 6 -0.000018707 -0.000077750 -0.002271206 8 6 -0.001657901 -0.001840292 -0.002006784 9 6 -0.000321343 -0.003317467 0.001930087 10 1 0.000237603 0.000788708 -0.000302432 11 1 0.000286901 0.000462440 0.000697368 12 6 -0.001059595 -0.000347859 0.000320358 13 6 -0.001326157 0.000377502 -0.000400595 14 6 0.000809830 0.000824639 -0.000030168 15 6 -0.000344301 0.000382066 -0.000195320 16 6 0.001107654 0.000570545 0.000455267 17 1 -0.000765273 0.000374577 -0.000408597 18 1 0.000052361 -0.000580311 0.000140304 19 6 0.001163214 -0.001056455 0.000646577 20 7 0.000479574 -0.000307329 -0.000892001 21 6 0.000422857 0.001346157 -0.001036890 22 1 -0.000639406 -0.000089345 0.000452968 23 1 -0.000064550 -0.000609250 -0.000375445 24 1 0.000333931 -0.000138695 0.000808967 25 1 -0.000188436 0.000850312 -0.000210465 26 1 -0.000887104 0.000098683 0.000030389 27 6 0.001571074 -0.000379236 0.000606169 28 6 -0.002703423 0.001511314 -0.000160273 29 6 -0.000734029 -0.000200677 -0.000993573 30 6 -0.001436866 0.000172603 0.000413374 31 1 0.000549724 0.000301442 0.000262831 32 1 0.000633421 0.000061191 -0.000186198 33 8 -0.004767720 -0.001422364 0.000665197 34 6 0.020550784 0.008818976 0.001957267 35 8 -0.007318862 -0.003724085 -0.000955117 36 6 -0.006667802 -0.002760746 -0.000617227 37 1 -0.000544407 -0.000470850 -0.002335430 38 1 0.000572311 0.000061188 0.001630571 39 1 -0.000265940 -0.000786463 -0.000789657 40 1 0.000482889 -0.000696259 0.000581993 41 1 -0.001211064 -0.000362466 0.000173240 42 8 0.001996542 0.001963725 0.000594008 43 1 0.000023377 -0.000920962 -0.000122059 44 1 0.000734522 -0.000404675 0.000489040 45 1 0.000873947 0.000098669 -0.000422305 46 1 -0.000107694 0.000835723 0.000251248 47 8 -0.000360490 -0.000969181 -0.000029426 48 1 0.000162862 0.000827852 -0.000015844 49 1 0.000165905 -0.000820299 -0.000596413 50 1 -0.000639814 -0.000029484 -0.000676841 ------------------------------------------------------------------- Cartesian Forces: Max 0.020550784 RMS 0.002247088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004755499 RMS 0.000867674 Search for a local minimum. Step number 4 out of a maximum of 300 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 DE= 7.53D-04 DEPred=-1.05D-03 R=-7.18D-01 Trust test=-7.18D-01 RLast= 3.81D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00517 0.00525 0.00573 0.00603 0.00768 Eigenvalues --- 0.00875 0.00954 0.01026 0.01243 0.01283 Eigenvalues --- 0.01361 0.01422 0.01764 0.01855 0.02104 Eigenvalues --- 0.02139 0.02165 0.02185 0.02367 0.02470 Eigenvalues --- 0.02649 0.02777 0.02787 0.02817 0.02822 Eigenvalues --- 0.03085 0.03412 0.03633 0.03899 0.04181 Eigenvalues --- 0.04232 0.04406 0.04600 0.04725 0.04957 Eigenvalues --- 0.05005 0.05360 0.05581 0.05655 0.05825 Eigenvalues --- 0.06037 0.06587 0.06760 0.06875 0.07038 Eigenvalues --- 0.07212 0.07328 0.07340 0.07418 0.07657 Eigenvalues --- 0.07896 0.07935 0.08012 0.08622 0.09414 Eigenvalues --- 0.09625 0.09792 0.10412 0.11085 0.12288 Eigenvalues --- 0.14144 0.15023 0.15690 0.15909 0.15981 Eigenvalues --- 0.15989 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16134 Eigenvalues --- 0.16685 0.17122 0.17815 0.19618 0.21711 Eigenvalues --- 0.22536 0.22755 0.23745 0.23900 0.24492 Eigenvalues --- 0.24803 0.24939 0.24947 0.24997 0.25000 Eigenvalues --- 0.25137 0.25354 0.25809 0.26664 0.26995 Eigenvalues --- 0.27440 0.27859 0.29108 0.29636 0.30365 Eigenvalues --- 0.30459 0.30622 0.30907 0.31727 0.31791 Eigenvalues --- 0.31883 0.31936 0.31954 0.31989 0.32043 Eigenvalues --- 0.32081 0.32099 0.32141 0.32151 0.32161 Eigenvalues --- 0.32165 0.32184 0.32212 0.32246 0.32293 Eigenvalues --- 0.32384 0.32482 0.33310 0.33331 0.33369 Eigenvalues --- 0.33431 0.34197 0.35255 0.37190 0.37871 Eigenvalues --- 0.40555 0.45918 0.47555 0.50277 0.50652 Eigenvalues --- 0.51854 0.51889 0.53583 0.54937 0.55264 Eigenvalues --- 0.56038 0.59905 0.98266 0.99489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.79117750D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.35307 0.64693 Iteration 1 RMS(Cart)= 0.04359330 RMS(Int)= 0.00134593 Iteration 2 RMS(Cart)= 0.00233103 RMS(Int)= 0.00002489 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00002463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85004 0.00030 -0.00047 0.00210 0.00163 2.85168 R2 2.06622 0.00079 0.00059 0.00198 0.00256 2.06878 R3 2.06694 0.00093 0.00031 0.00252 0.00283 2.06977 R4 2.05791 0.00086 0.00083 0.00192 0.00275 2.06066 R5 2.59830 -0.00026 -0.00332 0.00493 0.00162 2.59992 R6 2.27539 0.00040 0.00072 -0.00047 0.00025 2.27565 R7 2.63403 -0.00071 -0.00344 0.00418 0.00075 2.63477 R8 2.63031 -0.00209 -0.00207 0.00030 -0.00176 2.62855 R9 2.64922 -0.00211 -0.00338 0.00114 -0.00226 2.64696 R10 2.62039 -0.00145 -0.00597 0.00546 -0.00053 2.61986 R11 2.58402 -0.00202 0.00391 -0.00907 -0.00519 2.57883 R12 2.62070 -0.00205 -0.00454 0.00331 -0.00121 2.61949 R13 2.85513 -0.00093 0.00127 -0.00343 -0.00213 2.85300 R14 2.66200 -0.00259 -0.00470 0.00230 -0.00241 2.65959 R15 2.86645 -0.00033 0.00228 -0.00439 -0.00213 2.86432 R16 2.64645 -0.00275 -0.00315 0.00012 -0.00306 2.64339 R17 2.05186 0.00083 0.00063 0.00209 0.00272 2.05458 R18 2.04948 0.00087 0.00069 0.00219 0.00288 2.05236 R19 2.94458 -0.00023 0.00147 -0.00320 -0.00175 2.94283 R20 2.07332 0.00085 0.00095 0.00128 0.00223 2.07555 R21 2.07051 0.00074 -0.00024 0.00320 0.00296 2.07347 R22 2.95537 -0.00002 -0.00246 0.00369 0.00122 2.95660 R23 2.78978 -0.00076 -0.00081 -0.00010 -0.00092 2.78886 R24 2.06996 0.00095 0.00074 0.00230 0.00304 2.07301 R25 2.92908 -0.00033 -0.00101 -0.00019 -0.00118 2.92790 R26 2.85422 -0.00072 0.00507 -0.01005 -0.00497 2.84925 R27 2.07877 0.00074 0.00034 0.00193 0.00226 2.08103 R28 2.92890 -0.00031 -0.00246 0.00266 0.00021 2.92911 R29 2.94681 -0.00040 -0.00059 0.00052 -0.00003 2.94678 R30 2.07084 0.00092 0.00022 0.00293 0.00315 2.07399 R31 2.07541 0.00055 0.00123 0.00000 0.00123 2.07664 R32 2.91087 -0.00020 0.00033 -0.00136 -0.00102 2.90985 R33 2.77867 -0.00040 -0.00152 0.00083 -0.00069 2.77798 R34 2.06914 0.00085 0.00095 0.00146 0.00242 2.07156 R35 2.06787 0.00077 0.00121 0.00095 0.00216 2.07003 R36 2.75708 -0.00050 0.00126 -0.00267 -0.00140 2.75568 R37 2.06864 0.00075 0.00094 0.00128 0.00222 2.07085 R38 2.08708 0.00072 -0.00123 0.00384 0.00261 2.08969 R39 2.06835 0.00078 0.00057 0.00180 0.00238 2.07073 R40 2.92978 -0.00101 0.00437 -0.00912 -0.00475 2.92503 R41 2.06156 0.00119 0.00076 0.00324 0.00400 2.06556 R42 2.75779 0.00005 -0.00613 0.00809 0.00198 2.75976 R43 2.85491 -0.00039 0.00301 -0.00586 -0.00286 2.85205 R44 2.72341 0.00069 -0.01016 0.01487 0.00471 2.72812 R45 2.07300 0.00068 0.00241 -0.00125 0.00116 2.07416 R46 2.52301 0.00073 -0.00014 0.00134 0.00121 2.52422 R47 2.05090 0.00062 0.00010 0.00230 0.00240 2.05330 R48 2.05590 0.00065 0.00028 0.00171 0.00199 2.05789 R49 2.56249 0.00177 -0.00435 0.00960 0.00524 2.56774 R50 2.28966 -0.00004 0.00114 -0.00169 -0.00055 2.28911 R51 2.85435 0.00072 -0.00196 0.00426 0.00230 2.85665 R52 2.06522 0.00151 0.00056 0.00277 0.00332 2.06855 R53 2.06816 0.00008 -0.00026 0.00264 0.00237 2.07054 R54 2.05821 0.00083 0.00187 -0.00024 0.00163 2.05984 A1 1.92563 -0.00034 0.00149 -0.00306 -0.00156 1.92406 A2 1.91467 0.00033 0.00173 -0.00157 0.00016 1.91484 A3 1.90712 0.00039 -0.00059 0.00363 0.00304 1.91016 A4 1.87160 0.00019 0.00349 -0.00281 0.00069 1.87228 A5 1.92455 -0.00016 -0.00358 0.00293 -0.00064 1.92390 A6 1.92011 -0.00042 -0.00251 0.00074 -0.00177 1.91834 A7 1.91397 -0.00003 0.00086 -0.00040 0.00046 1.91443 A8 2.20692 -0.00017 -0.00117 -0.00017 -0.00134 2.20559 A9 2.16210 0.00021 0.00043 0.00063 0.00106 2.16316 A10 2.06166 -0.00096 -0.00316 0.00516 0.00200 2.06366 A11 2.14194 -0.00024 -0.00288 0.00438 0.00155 2.14349 A12 2.07865 0.00041 0.00607 -0.00769 -0.00159 2.07706 A13 2.05819 -0.00017 -0.00206 0.00143 -0.00058 2.05761 A14 2.09259 -0.00012 0.00040 0.00057 0.00100 2.09358 A15 2.22321 -0.00041 0.00152 -0.00358 -0.00210 2.22110 A16 1.96583 0.00052 -0.00198 0.00292 0.00095 1.96677 A17 2.14942 -0.00018 0.00306 -0.00573 -0.00264 2.14678 A18 1.90780 0.00013 0.00017 0.00108 0.00130 1.90910 A19 2.21854 0.00003 -0.00164 0.00175 0.00013 2.21867 A20 2.03700 0.00009 -0.00131 0.00226 0.00098 2.03798 A21 2.05902 0.00067 0.00033 0.00215 0.00250 2.06152 A22 2.18045 -0.00075 0.00185 -0.00575 -0.00392 2.17654 A23 2.10126 0.00009 0.00015 0.00002 0.00017 2.10143 A24 2.10167 -0.00035 -0.00029 -0.00127 -0.00156 2.10012 A25 2.08013 0.00026 0.00009 0.00127 0.00137 2.08150 A26 2.11891 0.00029 0.00139 -0.00103 0.00034 2.11925 A27 2.05828 -0.00005 0.00155 -0.00180 -0.00025 2.05803 A28 2.10467 -0.00024 -0.00304 0.00318 0.00014 2.10481 A29 2.00536 -0.00044 0.00058 -0.00242 -0.00184 2.00352 A30 1.88554 -0.00026 0.00078 -0.00677 -0.00601 1.87953 A31 1.95649 -0.00003 -0.00662 0.00997 0.00336 1.95986 A32 1.89338 0.00027 0.00056 -0.00117 -0.00062 1.89277 A33 1.86656 0.00054 0.00567 -0.00177 0.00389 1.87044 A34 1.84958 -0.00004 -0.00099 0.00236 0.00139 1.85097 A35 1.97801 -0.00024 -0.00304 0.00284 -0.00019 1.97782 A36 1.92532 0.00006 -0.00043 -0.00008 -0.00052 1.92480 A37 1.86875 0.00008 0.00003 -0.00062 -0.00060 1.86815 A38 1.94443 0.00005 0.00302 -0.00340 -0.00038 1.94405 A39 1.88969 -0.00002 0.00110 -0.00213 -0.00102 1.88867 A40 1.85120 0.00009 -0.00062 0.00352 0.00291 1.85411 A41 1.85368 -0.00006 -0.00061 0.00204 0.00147 1.85515 A42 2.01875 0.00013 -0.00177 0.00281 0.00106 2.01981 A43 1.86014 0.00019 0.01114 -0.01231 -0.00116 1.85897 A44 1.92676 -0.00026 -0.00412 0.00177 -0.00236 1.92441 A45 1.90675 0.00007 0.00403 -0.00458 -0.00048 1.90627 A46 1.89455 -0.00005 -0.00772 0.00916 0.00142 1.89597 A47 1.86257 -0.00006 -0.00117 -0.00144 -0.00265 1.85992 A48 1.95552 0.00011 -0.00677 0.01133 0.00454 1.96006 A49 1.74482 -0.00019 -0.00377 0.00529 0.00156 1.74638 A50 1.90073 -0.00005 0.00757 -0.01037 -0.00276 1.89797 A51 2.04437 -0.00003 0.00285 -0.00399 -0.00113 2.04324 A52 1.94976 0.00020 -0.00066 0.00171 0.00109 1.95085 A53 1.91614 0.00019 -0.00066 0.00339 0.00274 1.91887 A54 1.89586 -0.00018 0.00304 -0.00694 -0.00392 1.89194 A55 1.93645 0.00005 0.00031 0.00102 0.00136 1.93780 A56 1.86885 0.00004 -0.00304 0.00450 0.00146 1.87031 A57 1.91461 -0.00016 0.00072 -0.00136 -0.00066 1.91395 A58 1.93065 0.00005 -0.00048 -0.00050 -0.00097 1.92967 A59 1.99668 -0.00003 0.00053 -0.00177 -0.00122 1.99546 A60 1.89853 -0.00007 0.00029 -0.00024 0.00006 1.89859 A61 1.92843 -0.00017 0.00073 -0.00317 -0.00244 1.92599 A62 1.88797 0.00012 0.00044 0.00178 0.00220 1.89017 A63 1.88505 0.00028 0.00308 -0.00162 0.00146 1.88651 A64 1.86216 -0.00012 -0.00556 0.00568 0.00012 1.86227 A65 1.96005 0.00012 -0.00346 0.00574 0.00231 1.96236 A66 1.99070 -0.00009 -0.00292 0.00471 0.00185 1.99255 A67 1.98257 -0.00002 -0.00403 0.00419 0.00020 1.98277 A68 1.90041 0.00026 0.00024 0.00112 0.00135 1.90177 A69 2.01753 -0.00014 -0.00028 -0.00164 -0.00192 2.01561 A70 1.90433 0.00036 0.00082 0.00157 0.00238 1.90672 A71 1.87712 -0.00013 0.00008 -0.00099 -0.00091 1.87622 A72 1.88297 -0.00032 -0.00229 0.00121 -0.00108 1.88189 A73 1.87723 -0.00005 0.00124 -0.00114 0.00011 1.87734 A74 1.95681 0.00055 -0.00011 -0.00024 -0.00039 1.95641 A75 1.96453 -0.00026 0.00052 -0.00234 -0.00181 1.96271 A76 1.85983 -0.00034 -0.00207 0.00278 0.00078 1.86061 A77 1.89283 0.00000 -0.00364 0.00774 0.00411 1.89694 A78 1.95597 -0.00041 0.00426 -0.01014 -0.00590 1.95007 A79 1.83070 0.00042 0.00134 0.00182 0.00313 1.83383 A80 2.00228 -0.00036 0.00019 -0.00493 -0.00472 1.99756 A81 1.87693 0.00075 0.00120 0.00018 0.00134 1.87827 A82 1.85852 0.00019 -0.00389 0.01024 0.00637 1.86489 A83 1.96016 -0.00056 0.00433 -0.00922 -0.00488 1.95528 A84 1.88525 -0.00001 -0.00484 0.00562 0.00077 1.88603 A85 1.87416 0.00006 0.00274 -0.00063 0.00209 1.87625 A86 2.10269 -0.00007 0.00231 -0.00413 -0.00186 2.10083 A87 2.04522 0.00023 0.00349 -0.00317 0.00036 2.04559 A88 2.13125 -0.00016 -0.00496 0.00600 0.00109 2.13234 A89 2.09883 0.00018 0.00096 -0.00179 -0.00086 2.09797 A90 2.07896 -0.00009 0.00123 -0.00194 -0.00068 2.07828 A91 2.10539 -0.00009 -0.00221 0.00367 0.00148 2.10687 A92 2.03105 0.00135 0.00100 0.00781 0.00882 2.03987 A93 2.16123 -0.00078 -0.00011 0.00376 0.00354 2.16477 A94 1.91795 0.00219 0.00954 -0.00207 0.00737 1.92532 A95 2.19168 -0.00015 -0.00197 0.00349 0.00141 2.19309 A96 1.91667 0.00305 0.01057 -0.00710 0.00350 1.92016 A97 1.91850 -0.00288 0.00007 -0.00402 -0.00390 1.91460 A98 1.91216 0.00041 -0.00505 0.00688 0.00184 1.91400 A99 1.86646 0.00038 0.00639 -0.00437 0.00209 1.86855 A100 1.93123 -0.00156 -0.00742 0.00466 -0.00278 1.92845 A101 1.91843 0.00057 -0.00441 0.00359 -0.00079 1.91763 A102 1.87624 -0.00006 -0.00211 0.00444 0.00248 1.87872 D1 -0.95477 -0.00056 -0.01384 0.00939 -0.00445 -0.95922 D2 2.16635 0.00031 -0.00063 0.01256 0.01194 2.17829 D3 1.10339 -0.00032 -0.00759 0.00314 -0.00445 1.09894 D4 -2.05867 0.00054 0.00562 0.00632 0.01194 -2.04674 D5 -3.07346 -0.00040 -0.00997 0.00535 -0.00462 -3.07808 D6 0.04766 0.00047 0.00324 0.00852 0.01176 0.05943 D7 -3.08672 0.00044 0.01430 -0.00422 0.01008 -3.07664 D8 0.07470 -0.00039 0.00151 -0.00729 -0.00578 0.06892 D9 1.09780 -0.00006 -0.01208 0.02228 0.01022 1.10802 D10 -2.14662 -0.00005 0.00276 0.00041 0.00315 -2.14347 D11 3.10103 0.00009 0.00285 -0.00256 0.00033 3.10137 D12 0.02417 0.00014 0.00421 -0.00069 0.00356 0.02773 D13 0.06113 0.00004 -0.01218 0.01957 0.00738 0.06851 D14 -3.01573 0.00009 -0.01082 0.02145 0.01060 -3.00513 D15 -3.00534 -0.00012 -0.01147 0.01262 0.00119 -3.00415 D16 0.08126 0.00001 -0.01358 0.01980 0.00626 0.08752 D17 0.03837 -0.00011 0.00260 -0.00799 -0.00540 0.03297 D18 3.12496 0.00002 0.00048 -0.00080 -0.00033 3.12464 D19 -0.14779 0.00002 0.01727 -0.02548 -0.00823 -0.15602 D20 3.11607 0.00013 0.00306 -0.00182 0.00126 3.11733 D21 2.93808 -0.00006 0.01621 -0.02732 -0.01112 2.92696 D22 -0.08124 0.00006 0.00200 -0.00365 -0.00163 -0.08287 D23 2.92594 -0.00006 -0.01807 0.02811 0.01005 2.93600 D24 -0.15485 0.00001 -0.01686 0.02993 0.01307 -0.14178 D25 0.12453 0.00003 -0.01175 0.01839 0.00664 0.13117 D26 -2.89906 0.00007 -0.01988 0.03055 0.01068 -2.88838 D27 3.12127 -0.00010 0.00526 -0.00984 -0.00457 3.11670 D28 0.09768 -0.00006 -0.00287 0.00232 -0.00053 0.09714 D29 2.39506 -0.00025 0.01294 -0.02402 -0.01107 2.38399 D30 -1.80917 -0.00028 0.01757 -0.03112 -0.01353 -1.82271 D31 0.25822 -0.00010 0.01197 -0.02146 -0.00947 0.24874 D32 -0.61813 -0.00011 -0.00233 0.00150 -0.00084 -0.61897 D33 1.46082 -0.00013 0.00230 -0.00560 -0.00331 1.45751 D34 -2.75497 0.00004 -0.00330 0.00406 0.00075 -2.75422 D35 -0.02080 -0.00012 0.00186 -0.00654 -0.00467 -0.02547 D36 3.13776 -0.00009 0.00482 -0.00844 -0.00361 3.13415 D37 2.99363 -0.00005 0.01050 -0.01899 -0.00849 2.98514 D38 -0.13099 -0.00002 0.01345 -0.02089 -0.00743 -0.13842 D39 -0.05564 0.00015 0.00488 -0.00236 0.00251 -0.05313 D40 2.06046 0.00001 0.00657 -0.01048 -0.00390 2.05656 D41 -2.19127 -0.00021 0.00214 -0.00614 -0.00402 -2.19529 D42 -3.06860 0.00012 -0.00376 0.01023 0.00648 -3.06212 D43 -0.95250 -0.00002 -0.00206 0.00211 0.00007 -0.95243 D44 1.07895 -0.00024 -0.00650 0.00645 -0.00005 1.07891 D45 -0.05879 0.00014 0.00254 0.00160 0.00416 -0.05463 D46 3.13925 0.00000 0.00456 -0.00562 -0.00103 3.13821 D47 3.06604 0.00010 -0.00038 0.00346 0.00308 3.06912 D48 -0.01911 -0.00004 0.00164 -0.00376 -0.00211 -0.02122 D49 0.56774 -0.00018 -0.00251 -0.00053 -0.00304 0.56470 D50 -1.62612 -0.00012 -0.00386 0.00189 -0.00198 -1.62810 D51 2.65021 -0.00030 -0.00292 -0.00189 -0.00482 2.64539 D52 -1.54407 0.00025 -0.00432 0.01069 0.00636 -1.53771 D53 2.54526 0.00032 -0.00567 0.01311 0.00743 2.55268 D54 0.53840 0.00013 -0.00474 0.00933 0.00458 0.54298 D55 2.75115 -0.00011 -0.00631 0.00941 0.00310 2.75426 D56 0.55729 -0.00004 -0.00766 0.01183 0.00417 0.56146 D57 -1.44957 -0.00023 -0.00673 0.00805 0.00132 -1.44824 D58 -1.08186 0.00007 -0.00294 0.00248 -0.00048 -1.08234 D59 1.06214 -0.00022 -0.00984 0.00815 -0.00170 1.06044 D60 -3.11354 -0.00007 -0.01263 0.01256 -0.00007 -3.11361 D61 1.10176 0.00001 -0.00347 0.00186 -0.00162 1.10013 D62 -3.03743 -0.00029 -0.01037 0.00753 -0.00285 -3.04028 D63 -0.92992 -0.00014 -0.01317 0.01195 -0.00122 -0.93114 D64 3.13090 0.00014 -0.00185 0.00294 0.00108 3.13198 D65 -1.00828 -0.00016 -0.00875 0.00861 -0.00015 -1.00843 D66 1.09923 -0.00001 -0.01154 0.01302 0.00148 1.10070 D67 1.20984 -0.00021 -0.00878 0.01184 0.00306 1.21290 D68 -2.78588 -0.00021 -0.02042 0.02771 0.00729 -2.77859 D69 -1.00288 0.00002 -0.00673 0.01074 0.00400 -0.99888 D70 1.28458 0.00002 -0.01838 0.02661 0.00822 1.29281 D71 -3.05544 -0.00004 -0.00930 0.01300 0.00370 -3.05174 D72 -0.76797 -0.00004 -0.02094 0.02887 0.00792 -0.76005 D73 1.04040 0.00013 0.00674 -0.00556 0.00117 1.04157 D74 -1.07381 0.00005 0.01132 -0.01248 -0.00118 -1.07499 D75 2.97632 -0.00016 0.00277 -0.00204 0.00076 2.97707 D76 -1.16058 0.00018 0.01191 -0.01153 0.00036 -1.16022 D77 3.00840 0.00010 0.01648 -0.01845 -0.00199 3.00641 D78 0.77534 -0.00012 0.00793 -0.00801 -0.00006 0.77528 D79 3.04049 0.00036 0.02139 -0.02101 0.00034 3.04083 D80 0.92628 0.00028 0.02596 -0.02793 -0.00201 0.92427 D81 -1.30678 0.00006 0.01741 -0.01749 -0.00007 -1.30685 D82 -2.75958 0.00025 0.00509 -0.01450 -0.00944 -2.76903 D83 0.38659 0.00011 -0.00374 0.00157 -0.00219 0.38439 D84 -0.65470 0.00006 -0.00014 -0.00842 -0.00858 -0.66328 D85 2.49147 -0.00007 -0.00898 0.00765 -0.00133 2.49014 D86 1.43480 -0.00004 -0.00237 -0.00728 -0.00970 1.42510 D87 -1.70221 -0.00017 -0.01120 0.00878 -0.00245 -1.70466 D88 1.03775 -0.00002 -0.00881 0.01599 0.00719 1.04494 D89 3.07596 0.00004 -0.01110 0.01931 0.00822 3.08417 D90 -1.08145 0.00002 -0.00949 0.01476 0.00529 -1.07616 D91 3.09409 -0.00005 -0.00955 0.01440 0.00487 3.09896 D92 -1.15089 0.00001 -0.01184 0.01772 0.00590 -1.14499 D93 0.97489 -0.00002 -0.01022 0.01317 0.00296 0.97785 D94 -0.90378 0.00003 0.00009 0.00187 0.00196 -0.90183 D95 1.13442 0.00009 -0.00220 0.00519 0.00298 1.13741 D96 -3.02298 0.00007 -0.00058 0.00064 0.00005 -3.02293 D97 1.80465 -0.00015 -0.01758 0.02770 0.01012 1.81478 D98 -2.33877 0.00007 -0.02207 0.03595 0.01388 -2.32488 D99 -0.34129 0.00024 -0.02141 0.03857 0.01717 -0.32412 D100 -0.19769 0.00006 -0.01495 0.02773 0.01279 -0.18489 D101 1.94208 0.00028 -0.01944 0.03599 0.01655 1.95863 D102 -2.34363 0.00045 -0.01878 0.03860 0.01984 -2.32379 D103 -2.40689 -0.00004 -0.02771 0.04441 0.01670 -2.39020 D104 -0.26713 0.00018 -0.03219 0.05266 0.02046 -0.24667 D105 1.73035 0.00035 -0.03153 0.05528 0.02374 1.75409 D106 -0.86793 0.00013 0.00275 -0.00401 -0.00125 -0.86918 D107 1.24500 0.00021 0.00388 -0.00308 0.00081 1.24581 D108 -2.99955 -0.00008 -0.00226 0.00184 -0.00041 -2.99996 D109 -2.98803 -0.00004 0.00289 -0.00803 -0.00513 -2.99316 D110 -0.87509 0.00004 0.00402 -0.00710 -0.00308 -0.87817 D111 1.16354 -0.00025 -0.00212 -0.00217 -0.00429 1.15925 D112 1.23738 -0.00002 0.00647 -0.01241 -0.00593 1.23145 D113 -2.93287 0.00005 0.00760 -0.01148 -0.00388 -2.93675 D114 -0.89424 -0.00023 0.00146 -0.00656 -0.00509 -0.89933 D115 0.87807 -0.00010 0.00548 -0.00776 -0.00227 0.87581 D116 -1.41350 -0.00007 0.01650 -0.02381 -0.00729 -1.42079 D117 -1.24068 -0.00007 0.00444 -0.00759 -0.00314 -1.24382 D118 2.75094 -0.00004 0.01545 -0.02363 -0.00817 2.74277 D119 3.03319 -0.00014 0.00914 -0.01431 -0.00517 3.02803 D120 0.74163 -0.00010 0.02016 -0.03036 -0.01019 0.73143 D121 2.95246 0.00013 -0.00973 0.02525 0.01553 2.96799 D122 -1.21626 0.00005 -0.00964 0.02369 0.01406 -1.20221 D123 0.90135 0.00017 -0.00758 0.02227 0.01470 0.91605 D124 -1.05432 0.00020 -0.02123 0.04209 0.02085 -1.03347 D125 1.06013 0.00013 -0.02114 0.04053 0.01938 1.07952 D126 -3.10544 0.00024 -0.01908 0.03911 0.02002 -3.08542 D127 -0.52017 -0.00002 0.01426 -0.03250 -0.01822 -0.53839 D128 -2.71437 0.00039 0.00745 -0.01695 -0.00950 -2.72387 D129 1.56428 -0.00012 0.00563 -0.02128 -0.01567 1.54861 D130 -2.70007 -0.00007 0.01631 -0.03496 -0.01862 -2.71870 D131 1.38891 0.00034 0.00950 -0.01942 -0.00991 1.37900 D132 -0.61563 -0.00017 0.00768 -0.02375 -0.01607 -0.63170 D133 1.57048 -0.00035 0.01451 -0.03619 -0.02160 1.54888 D134 -0.62372 0.00006 0.00770 -0.02064 -0.01288 -0.63660 D135 -2.62825 -0.00045 0.00588 -0.02497 -0.01905 -2.64730 D136 0.31790 -0.00015 0.02419 -0.04312 -0.01893 0.29897 D137 -1.82857 -0.00036 0.02310 -0.03844 -0.01534 -1.84391 D138 2.40448 -0.00040 0.02447 -0.04359 -0.01909 2.38539 D139 0.71017 -0.00013 -0.00840 0.01999 0.01162 0.72179 D140 -2.52572 -0.00003 0.00210 0.00509 0.00715 -2.51857 D141 2.86040 0.00013 -0.00305 0.00877 0.00577 2.86617 D142 -0.37550 0.00023 0.00745 -0.00613 0.00131 -0.37420 D143 -1.35930 -0.00014 -0.00025 0.00616 0.00597 -1.35333 D144 1.68798 -0.00004 0.01025 -0.00874 0.00150 1.68949 D145 -2.64016 0.00023 -0.03128 0.06000 0.02872 -2.61144 D146 1.42398 0.00054 -0.03553 0.07277 0.03722 1.46120 D147 -0.64605 0.00085 -0.03386 0.07162 0.03777 -0.60828 D148 -0.07711 0.00003 0.00131 0.00127 0.00257 -0.07454 D149 3.05984 0.00016 0.01027 -0.01506 -0.00481 3.05503 D150 -3.11964 -0.00010 -0.01012 0.01746 0.00731 -3.11233 D151 0.01730 0.00004 -0.00117 0.00114 -0.00006 0.01724 D152 -0.06557 0.00372 0.06938 0.00270 0.07206 0.00650 D153 -3.04713 -0.00442 -0.06045 -0.03096 -0.09140 -3.13853 D154 -1.01649 0.00419 0.06348 0.02469 0.08822 -0.92827 D155 1.03234 0.00476 0.07778 0.01275 0.09052 1.12286 D156 -3.14102 0.00391 0.06923 0.01903 0.08824 -3.05277 D157 2.28857 -0.00407 -0.06908 -0.00971 -0.07876 2.20981 D158 -1.94579 -0.00350 -0.05478 -0.02165 -0.07645 -2.02224 D159 0.16404 -0.00434 -0.06333 -0.01537 -0.07873 0.08531 Item Value Threshold Converged? Maximum Force 0.004755 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.349182 0.001800 NO RMS Displacement 0.043580 0.001200 NO Predicted change in Energy=-1.569542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183814 0.283724 -0.191870 2 6 0 0.016651 0.135080 1.300501 3 8 0 1.246312 0.203680 1.913773 4 6 0 1.307608 0.007443 3.292795 5 6 0 0.956648 -1.194015 3.899517 6 6 0 1.085612 -1.339922 5.272143 7 6 0 1.720564 -0.404711 6.074450 8 6 0 2.100484 0.803446 5.460627 9 6 0 1.864281 1.009783 4.097419 10 1 0 2.153326 1.942099 3.621211 11 1 0 2.596157 1.580270 6.037638 12 6 0 2.097375 -0.811879 7.485010 13 6 0 1.647377 -2.245806 7.893030 14 6 0 1.640186 -3.256131 6.698438 15 6 0 0.609024 -2.714085 5.676936 16 6 0 -0.786926 -2.678053 6.349673 17 1 0 -1.525695 -2.255690 5.656598 18 1 0 -1.095891 -3.710816 6.563081 19 6 0 -0.755121 -1.844637 7.644070 20 7 0 0.334500 -2.198089 8.565389 21 6 0 0.044769 -3.363514 9.392618 22 1 0 -0.855268 -3.164649 9.985301 23 1 0 -0.121476 -4.308163 8.842320 24 1 0 0.875084 -3.527947 10.088520 25 1 0 -0.652394 -0.785760 7.379627 26 1 0 -1.702893 -1.943660 8.184301 27 6 0 0.560810 -3.407777 4.281196 28 6 0 1.753750 -4.370783 4.068157 29 6 0 3.020437 -3.963341 4.780409 30 6 0 2.970425 -3.484478 6.026380 31 1 0 3.885126 -3.264263 6.574760 32 1 0 3.961125 -4.165118 4.275430 33 8 0 1.953650 -4.510657 2.645264 34 6 0 2.452534 -5.696767 2.208732 35 8 0 2.726334 -6.625933 2.936088 36 6 0 2.605518 -5.680122 0.704914 37 1 0 1.659694 -5.391976 0.235234 38 1 0 3.349177 -4.928485 0.417632 39 1 0 2.919960 -6.664212 0.357300 40 1 0 1.445242 -5.350139 4.455980 41 1 0 -0.368457 -3.960742 4.121678 42 8 0 0.543175 -2.340130 3.284904 43 1 0 1.280676 -4.215559 7.102132 44 1 0 2.362810 -2.606122 8.642505 45 1 0 3.191022 -0.753971 7.568193 46 1 0 1.698782 -0.120721 8.238231 47 8 0 -1.021711 -0.016858 1.891148 48 1 0 0.725711 1.206635 -0.422225 49 1 0 0.779136 -0.548905 -0.581677 50 1 0 -0.797238 0.293655 -0.667819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509042 0.000000 3 O 2.359881 1.375818 0.000000 4 C 3.671802 2.377414 1.394263 0.000000 5 C 4.418193 3.066754 2.445535 1.390966 0.000000 6 C 5.771040 4.369469 3.699620 2.404682 1.386370 7 C 6.488629 5.097577 4.231582 2.842184 2.436576 8 C 5.991198 4.700609 3.697229 2.441673 2.781236 9 C 4.663596 3.464332 2.408319 1.400711 2.391587 10 H 4.600954 3.635436 2.600023 2.136818 3.368190 11 H 6.804940 5.584165 4.552291 3.415891 3.867326 12 C 7.987274 6.593504 5.726635 4.343925 3.781936 13 C 8.596868 7.196481 6.473975 5.133686 4.187065 14 C 7.882127 6.578291 5.917639 4.728629 3.543092 15 C 6.603828 5.255648 4.804257 3.684951 2.364460 16 C 7.246119 5.835546 5.667068 4.576403 3.353458 17 H 6.601184 5.202903 5.266998 4.328619 3.221260 18 H 7.951312 6.612369 6.513468 5.504274 4.200212 19 C 8.173951 6.689977 6.406063 5.159326 4.168350 20 N 9.103388 7.636970 7.130490 5.797547 4.813064 21 C 10.255929 8.816083 8.372677 7.082793 5.975986 22 H 10.795636 9.331356 8.995101 7.715558 6.648549 23 H 10.138797 8.754458 8.380474 7.173839 5.940670 24 H 10.986041 9.559496 8.993850 7.672544 6.614956 25 H 7.692243 6.184767 5.870233 4.601410 3.855756 26 H 8.870239 7.393558 7.254544 6.066033 5.098480 27 C 5.811852 4.661813 4.372326 3.632957 2.281032 28 C 6.502073 5.565989 5.081788 4.468679 3.279582 29 C 7.127941 6.158697 5.359962 4.573172 3.564317 30 C 7.786602 6.645293 5.786935 4.736133 3.718207 31 H 8.489711 7.371462 6.380813 5.302731 4.474241 32 H 7.349628 6.549869 5.659862 5.041527 4.242127 33 O 5.845317 5.209917 4.822902 4.609761 3.683378 34 C 6.832002 6.385050 6.029698 5.918113 5.036983 35 O 7.999493 7.465175 7.062522 6.792768 5.793592 36 C 6.498948 6.393241 6.158564 6.382013 5.748862 37 H 5.879983 5.863679 5.856598 6.215012 5.616415 38 H 6.128469 6.125755 5.744527 6.066131 5.638615 39 H 7.487449 7.453134 7.238208 7.465105 6.806243 40 H 7.411755 6.487338 6.111244 5.484125 4.221580 41 H 6.076774 4.988297 4.982443 4.386654 3.075717 42 O 4.370550 3.215859 2.974117 2.468911 1.364657 43 H 8.639972 7.361029 6.815419 5.687312 4.414914 44 H 9.547011 8.180690 7.376815 6.046782 5.144635 45 H 8.386816 7.081738 6.055697 4.733501 4.318014 46 H 8.574689 7.143325 6.348916 4.962537 4.530691 47 O 2.425408 1.204220 2.278833 2.718627 3.055021 48 H 1.094752 2.149135 2.594963 3.946903 4.949133 49 H 1.095276 2.142852 2.648001 3.949727 4.530870 50 H 1.090454 2.135847 3.293753 4.494303 5.113692 6 7 8 9 10 6 C 0.000000 7 C 1.386175 0.000000 8 C 2.378974 1.407395 0.000000 9 C 2.739967 2.435179 1.398821 0.000000 10 H 3.825866 3.422452 2.163971 1.086063 0.000000 11 H 3.375685 2.169831 1.087240 2.150709 2.483171 12 C 2.489833 1.515735 2.589868 3.853383 4.745152 13 C 2.829356 2.588865 3.926809 5.005254 6.003580 14 C 2.452290 2.920003 4.268983 5.001354 6.062527 15 C 1.509741 2.593597 3.826783 4.235297 5.318921 16 C 2.541272 3.395782 4.609596 5.069683 6.118447 17 H 2.793808 3.760176 4.748252 4.958457 5.941332 18 H 3.470824 4.370528 5.640105 6.093125 7.153144 19 C 3.044515 3.265901 4.464779 5.252401 6.243543 20 N 3.485123 3.367812 4.665561 5.709065 6.700312 21 C 4.707079 4.751110 6.086878 7.104610 8.118170 22 H 5.413917 5.435708 6.704843 7.712910 8.696674 23 H 4.797257 5.127490 6.519318 7.398504 8.455795 24 H 5.294266 5.155792 6.456002 7.580421 8.566293 25 H 2.787337 2.734888 3.713015 4.508938 5.425769 26 H 4.076876 4.305798 5.425005 6.176582 7.126804 27 C 2.352322 3.684996 4.636384 4.609517 5.620753 28 C 3.328980 4.444777 5.369529 5.381781 6.341285 29 C 3.296616 4.003507 4.902170 5.151227 6.080284 30 C 2.953052 3.324068 4.411708 5.014262 5.991680 31 H 3.638293 3.621143 4.579574 5.337463 6.231275 32 H 4.152559 4.732574 5.436295 5.586417 6.402675 33 O 4.208034 5.354665 6.015606 5.708941 6.529197 34 C 5.498642 6.594347 7.276780 6.992210 7.774118 35 O 6.007582 7.040206 7.871509 7.771486 8.614459 36 C 6.481283 7.579249 8.056582 7.537463 8.173587 37 H 6.489928 7.679386 8.116790 7.479362 8.093033 38 H 6.447309 7.424049 7.736023 7.142043 7.674497 39 H 7.474529 8.561876 9.081927 8.601927 9.236311 40 H 4.108199 5.210807 6.269391 6.383790 7.373938 41 H 3.210387 4.563188 5.530456 5.449021 6.438431 42 O 2.289929 3.593558 4.128081 3.691534 4.587284 43 H 3.414117 3.971422 5.343878 6.055832 7.127067 44 H 3.820188 3.442906 4.671009 5.829332 6.778171 45 H 3.169848 2.124970 2.838425 4.113070 4.891244 46 H 3.264981 2.182446 2.954748 4.295550 5.077273 47 O 4.197908 5.017022 4.812710 3.774993 4.112358 48 H 6.248225 6.767049 6.054792 4.665006 4.350675 49 H 5.914968 6.723920 6.331212 5.049851 5.075212 50 H 6.441805 7.230853 6.798127 5.504909 5.460676 11 12 13 14 15 11 H 0.000000 12 C 2.840078 0.000000 13 C 4.356778 1.557280 0.000000 14 C 4.974064 2.608080 1.564564 0.000000 15 C 4.745554 3.017068 2.491693 1.549379 0.000000 16 C 5.447562 3.618119 2.914553 2.519262 1.550016 17 H 5.643531 4.307471 3.882024 3.479815 2.183476 18 H 6.473245 4.410299 3.382387 2.776901 2.164593 19 C 5.053878 3.037864 2.448452 2.936670 2.546850 20 N 5.077461 2.489281 1.475801 2.511926 2.946994 21 C 6.496651 3.789855 2.463004 3.132969 3.813979 22 H 7.071819 4.528253 3.388968 4.127848 4.572654 23 H 7.065792 4.357705 2.878074 2.967567 3.618614 24 H 6.742819 3.955917 2.657159 3.485960 4.493910 25 H 4.236994 2.751911 2.772051 3.438412 2.865095 26 H 5.958866 4.026409 3.376454 3.886714 3.496483 27 C 5.666422 4.400470 3.946663 2.651623 1.559366 28 C 6.324835 4.945579 4.376814 2.858972 2.577443 29 C 5.700198 4.254248 3.810988 2.466592 2.859950 30 C 5.078570 3.167428 2.601759 1.507760 2.508352 31 H 5.041769 3.168406 2.789733 2.248359 3.441166 32 H 6.162629 5.001918 4.703639 3.476203 3.912326 33 O 7.001458 6.093008 5.723845 4.254446 3.771833 34 C 8.224136 7.199123 6.698407 5.174367 4.931872 35 O 8.773729 7.408880 6.702308 5.166291 5.224730 36 C 9.008403 8.362278 8.023813 6.536813 6.124081 37 H 9.119050 8.586507 8.278912 6.806998 6.155252 38 H 8.632230 8.274133 8.122467 6.720561 6.330267 39 H 10.017114 9.259087 8.827741 7.311831 7.017297 40 H 7.201167 5.495098 4.635845 3.074328 3.023041 41 H 6.569829 5.225673 4.607352 3.342277 2.220012 42 O 5.211700 4.732016 4.739513 3.700635 2.421982 43 H 6.037820 3.521168 2.154046 1.101235 2.176402 44 H 4.936158 2.151641 1.096989 2.173498 3.447031 45 H 2.853969 1.098334 2.171159 3.069588 3.753080 46 H 2.922543 1.097232 2.153553 3.493593 3.804384 47 O 5.730024 6.453839 6.936485 6.378763 4.926106 48 H 6.735578 8.275278 9.050541 8.453188 7.251581 49 H 7.186814 8.177918 8.686425 7.814765 6.624740 50 H 7.624544 8.721789 9.258140 8.532512 7.161005 16 17 18 19 20 16 C 0.000000 17 H 1.097508 0.000000 18 H 1.098910 1.767437 0.000000 19 C 1.539824 2.170897 2.183412 0.000000 20 N 2.529300 3.453216 2.888529 1.470044 0.000000 21 C 3.228171 4.201366 3.070506 2.450353 1.458241 22 H 3.668683 4.473627 3.473872 2.689576 2.089482 23 H 3.051781 4.041447 2.549752 2.811809 2.176469 24 H 4.178944 5.198491 4.043131 3.386212 2.093008 25 H 2.158629 2.427380 3.069103 1.096223 2.091570 26 H 2.178116 2.553046 2.473792 1.095412 2.088284 27 C 2.574390 2.751825 2.836105 3.934972 4.457451 28 C 3.811257 4.213255 3.844562 5.046087 5.192298 29 C 4.313996 4.934683 4.492866 5.190790 4.965526 30 C 3.856492 4.675656 4.107823 4.380148 3.879364 31 H 4.714061 5.580074 5.001008 4.968969 4.207882 32 H 5.390532 5.971494 5.568946 6.243024 5.951921 33 O 4.959015 5.124339 5.028790 6.279583 6.558772 34 C 6.062518 6.289284 5.957825 7.393974 7.558697 35 O 6.291368 6.676822 6.021826 7.559525 7.550874 36 C 7.237706 7.301564 7.203937 8.611430 8.892083 37 H 7.123039 7.026677 7.103604 8.561880 9.019342 38 H 7.573698 7.639043 7.681659 8.864355 9.106551 39 H 8.095616 8.202529 7.959983 9.477950 9.695544 40 H 3.963419 4.454612 3.685731 5.224371 5.296830 41 H 2.604682 2.569510 2.559702 4.127306 4.831942 42 O 3.358000 3.148378 3.913025 4.575304 5.286514 43 H 2.684231 3.715693 2.488657 3.171661 2.665812 44 H 3.896549 4.915172 4.184133 3.361284 2.070382 45 H 4.583771 5.306296 5.303849 4.094797 3.352551 46 H 4.035510 4.649749 4.848207 3.057213 2.506742 47 O 5.197646 4.409647 5.956323 6.042181 7.151403 48 H 7.952200 7.349056 8.734648 8.750329 9.618856 49 H 7.418183 6.865963 8.034985 8.467336 9.305177 50 H 7.620784 6.857701 8.271088 8.582632 9.630252 21 22 23 24 25 21 C 0.000000 22 H 1.095849 0.000000 23 H 1.105816 1.775523 0.000000 24 H 1.095783 1.771089 1.776200 0.000000 25 H 3.344097 3.534092 3.850801 4.146188 0.000000 26 H 2.555452 2.335141 2.919716 3.575189 1.758346 27 C 5.137596 5.882278 4.698942 5.817062 4.236403 28 C 5.681998 6.578322 5.129622 6.142247 5.441300 29 C 5.521492 6.538340 5.146809 5.741790 5.508416 30 C 4.461576 5.514642 4.262374 4.570921 4.715843 31 H 4.764296 5.840637 4.720637 4.634262 5.232578 32 H 6.493538 7.536657 6.127363 6.612235 6.506970 33 O 7.105389 7.973574 6.538398 7.584924 6.563575 34 C 7.927775 8.822029 7.249705 8.323652 7.777964 35 O 7.714982 8.631324 6.954542 8.011362 8.078890 36 C 9.348813 10.219110 8.691153 9.781529 8.894974 37 H 9.517370 10.312605 8.856023 10.058700 8.809388 38 H 9.691162 10.598526 9.132666 10.080114 9.035713 39 H 10.039836 10.917769 9.316483 10.426615 9.830106 40 H 5.502582 6.375116 4.772871 5.947350 5.812172 41 H 5.320738 5.937409 4.739848 6.110394 4.558000 42 O 6.212881 6.894257 5.932940 6.914496 4.540067 43 H 2.738571 3.738894 2.236707 3.091250 3.946807 44 H 2.551397 3.531441 3.018037 2.270252 3.741662 45 H 4.476288 5.293982 5.022781 4.405742 3.848171 46 H 3.818910 4.340613 4.605750 3.963740 2.589885 47 O 8.283087 8.686288 8.218546 9.117153 5.554368 48 H 10.848092 11.398431 10.814921 11.528848 8.169315 49 H 10.389797 11.007925 10.186012 11.078673 8.092450 50 H 10.737610 11.200545 10.586601 11.536903 8.120807 26 27 28 29 30 26 H 0.000000 27 C 4.743650 0.000000 28 C 5.897622 1.547859 0.000000 29 C 6.162421 2.570530 1.509241 0.000000 30 C 5.373141 2.976204 2.469914 1.335760 0.000000 31 H 5.963268 4.041300 3.471341 2.110947 1.088987 32 H 7.231546 3.483639 2.226604 1.086560 2.123814 33 O 7.116228 2.415082 1.443658 2.448761 3.676795 34 C 8.189066 3.621215 2.388304 3.152903 4.442620 35 O 8.311767 4.105525 2.704294 3.252293 4.413414 36 C 9.405572 4.704697 3.708272 4.441751 5.768189 37 H 9.294382 4.638362 3.967742 4.954920 6.236500 38 H 9.734153 5.001467 4.022779 4.480334 5.804021 39 H 10.242867 5.618444 4.515565 5.183501 6.500132 40 H 5.951070 2.141387 1.097598 2.123605 2.876288 41 H 4.728028 1.093048 2.162119 3.452323 3.873352 42 O 5.404267 1.460404 2.490487 3.317857 3.836244 43 H 3.903114 3.021324 3.074557 2.912178 2.132364 44 H 4.144726 4.786530 4.940612 4.146119 2.825742 45 H 5.073989 4.976450 5.234246 4.254515 3.143488 46 H 3.859716 5.268571 5.954457 5.335638 4.221874 47 O 6.616672 4.440162 5.603499 6.345196 6.712800 48 H 9.481286 6.591068 7.233808 7.685169 8.284310 49 H 9.216734 5.645206 6.097341 6.740457 7.555511 50 H 9.175283 6.327531 7.119971 7.898091 8.560484 31 32 33 34 35 31 H 0.000000 32 H 2.470675 0.000000 33 O 4.552476 2.608984 0.000000 34 C 5.199192 2.982119 1.358787 0.000000 35 O 5.087589 3.061724 2.270685 1.211347 0.000000 36 C 6.475250 4.108709 2.357443 1.511671 2.426375 37 H 7.047645 4.808841 2.582901 2.148532 3.155152 38 H 6.400555 3.979926 2.661658 2.145290 3.100304 39 H 7.151784 4.762482 3.287299 2.140616 2.586330 40 H 3.846185 2.786851 2.059587 2.486948 2.361973 41 H 4.959402 4.337129 2.806133 3.825066 4.252834 42 O 4.779729 3.999263 2.666415 4.008842 4.822444 43 H 2.822453 3.895844 4.517040 5.245245 5.025510 44 H 2.650691 4.904735 6.305677 7.138177 6.989580 45 H 2.787518 4.803257 6.314983 7.328057 7.493482 46 H 4.174816 6.097470 7.114617 8.247138 8.454961 47 O 7.520566 6.908076 5.442030 6.665778 7.669394 48 H 8.884179 7.835279 6.603390 7.586885 8.753850 49 H 8.260444 6.840580 5.242911 6.089920 7.286736 50 H 9.329431 8.182811 6.451769 7.397346 8.560631 36 37 38 39 40 36 C 0.000000 37 H 1.094628 0.000000 38 H 1.095682 1.761376 0.000000 39 H 1.090020 1.794925 1.789027 0.000000 40 H 3.940257 4.226397 4.484531 4.549808 0.000000 41 H 4.845108 4.611537 5.336411 5.682691 2.309044 42 O 4.697356 4.456553 4.774356 5.737391 3.353401 43 H 6.695114 6.977242 7.033456 7.360429 2.883830 44 H 8.515499 8.884681 8.603187 9.242463 5.089062 45 H 8.468434 8.810695 8.281431 9.327454 5.818796 46 H 9.406379 9.583090 9.327388 10.315892 6.458832 47 O 6.829092 6.230880 6.737951 7.878881 6.411560 48 H 7.227139 6.696734 6.725149 8.208083 8.204017 49 H 5.596460 4.989795 5.175369 6.546891 6.990961 50 H 7.010646 6.259267 6.755865 7.954895 7.945719 41 42 43 44 45 41 H 0.000000 42 O 2.039031 0.000000 43 H 3.415799 4.316523 0.000000 44 H 5.452770 5.664425 2.476701 0.000000 45 H 5.901842 5.279541 3.981109 2.295767 0.000000 46 H 5.997103 5.549472 4.270038 2.604149 1.754063 47 O 4.577796 3.128740 7.077035 7.983739 7.107693 48 H 6.967499 5.133778 9.291078 9.969281 8.588860 49 H 5.922765 4.267858 8.528588 9.582573 8.501743 50 H 6.420516 4.935337 9.220785 10.250695 9.210626 46 47 48 49 50 46 H 0.000000 47 O 6.906325 0.000000 48 H 8.815455 3.146763 0.000000 49 H 8.878055 3.104994 1.763576 0.000000 50 H 9.258485 2.587493 1.792547 1.789493 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.742146 -2.685218 -0.576145 2 6 0 -3.239117 -2.601564 -0.681569 3 8 0 -2.701779 -2.334266 0.556451 4 6 0 -1.324151 -2.140938 0.649906 5 6 0 -0.666487 -1.088018 0.022512 6 6 0 0.699433 -0.924379 0.194290 7 6 0 1.437978 -1.655604 1.111536 8 6 0 0.771337 -2.706925 1.768100 9 6 0 -0.580411 -2.958273 1.510607 10 1 0 -1.097127 -3.770677 2.013138 11 1 0 1.297454 -3.322261 2.493808 12 6 0 2.833901 -1.172892 1.451890 13 6 0 3.305227 0.077977 0.652953 14 6 0 2.139992 1.057770 0.292270 15 6 0 1.167551 0.261746 -0.613973 16 6 0 1.920637 -0.163302 -1.900342 17 1 0 1.261741 -0.766652 -2.537796 18 1 0 2.178912 0.742498 -2.466401 19 6 0 3.188636 -0.967138 -1.558168 20 7 0 4.052709 -0.335421 -0.550526 21 6 0 4.925847 0.697775 -1.095141 22 1 0 5.565408 0.253486 -1.866150 23 1 0 4.411259 1.564932 -1.549085 24 1 0 5.575395 1.078368 -0.298914 25 1 0 2.890969 -1.954391 -1.186105 26 1 0 3.786475 -1.137754 -2.460058 27 6 0 -0.204260 0.927645 -0.940066 28 6 0 -0.462344 2.183803 -0.073273 29 6 0 0.162711 2.134700 1.299572 30 6 0 1.396505 1.649584 1.462879 31 1 0 1.883783 1.684967 2.436122 32 1 0 -0.391663 2.592208 2.114414 33 8 0 -1.890434 2.385899 -0.011125 34 6 0 -2.324586 3.667348 0.114185 35 8 0 -1.590678 4.629519 0.168679 36 6 0 -3.834747 3.706778 0.169061 37 1 0 -4.254940 3.173449 -0.689547 38 1 0 -4.185142 3.191594 1.070353 39 1 0 -4.174523 4.742445 0.178520 40 1 0 -0.031444 3.036848 -0.613053 41 1 0 -0.293927 1.204680 -1.993615 42 8 0 -1.225339 -0.094716 -0.728037 43 1 0 2.589231 1.877471 -0.289961 44 1 0 4.020166 0.614757 1.288654 45 1 0 2.850600 -0.928090 2.522465 46 1 0 3.591079 -1.953731 1.307356 47 8 0 -2.584217 -2.746709 -1.681661 48 1 0 -5.028260 -3.421117 0.182190 49 1 0 -5.144629 -1.717418 -0.258342 50 1 0 -5.159233 -2.960751 -1.545274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2317780 0.1830106 0.1222185 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2657.4203116171 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.10D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004883 -0.001021 -0.003086 Ang= -0.67 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) = -1244.93920967 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608491 -0.000019950 0.000386744 2 6 0.000484099 0.000056068 0.000748817 3 8 -0.000509277 -0.000490866 -0.000310538 4 6 0.000416418 0.000507150 0.000135668 5 6 -0.000387805 -0.000089645 0.000267630 6 6 0.000233808 0.001264862 -0.000337254 7 6 -0.000446084 0.000180331 -0.001600765 8 6 -0.000602656 -0.000492428 -0.000872173 9 6 -0.000360704 -0.001110909 0.001029352 10 1 0.000021184 -0.000115623 0.000119030 11 1 -0.000047970 -0.000201870 0.000069465 12 6 -0.000185712 -0.000085550 0.000646737 13 6 -0.000943408 0.000110062 0.000202702 14 6 -0.000204424 0.000480698 0.000878617 15 6 -0.000775782 0.000394933 0.000183002 16 6 0.000301335 0.000549264 -0.000348574 17 1 0.000016471 -0.000127134 0.000149066 18 1 -0.000122944 -0.000122494 0.000012217 19 6 0.000737554 -0.000525173 0.000421341 20 7 0.000371842 0.000007058 -0.000079983 21 6 0.000208920 0.000257868 -0.000641171 22 1 0.000056934 -0.000106425 0.000000520 23 1 0.000075795 -0.000102137 0.000150279 24 1 -0.000122432 0.000060693 0.000150607 25 1 -0.000127551 0.000123866 0.000014379 26 1 -0.000093460 0.000274254 -0.000158976 27 6 0.000314603 -0.000406555 -0.000196788 28 6 -0.000799081 0.000395687 -0.001939529 29 6 0.000388876 -0.000486804 0.000218167 30 6 0.000689521 -0.000781379 0.000212393 31 1 0.000081824 0.000251898 -0.000315212 32 1 -0.000001279 0.000454401 0.000054694 33 8 0.001171835 -0.000577162 0.000491771 34 6 -0.001354815 -0.000164362 0.000410311 35 8 0.000055814 0.000657146 -0.000163249 36 6 -0.000267674 0.001474496 0.000893011 37 1 0.000127809 -0.000495183 -0.000157716 38 1 0.000124766 -0.000381230 -0.000036073 39 1 0.000037064 -0.000171535 0.000035562 40 1 0.000227982 -0.000433023 -0.000048934 41 1 0.000022131 0.000276562 0.000111923 42 8 0.000428254 0.000315888 0.000025440 43 1 0.000347431 -0.000394331 -0.000410320 44 1 -0.000214319 -0.000161207 0.000010048 45 1 0.000150286 0.000128197 -0.000019183 46 1 0.000157241 0.000044894 -0.000486511 47 8 0.000023251 -0.000217350 0.000171207 48 1 -0.000195951 0.000021027 -0.000094437 49 1 -0.000250101 -0.000043408 -0.000039418 50 1 0.000131888 0.000016427 0.000056102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939529 RMS 0.000470181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830546 RMS 0.000331392 Search for a local minimum. Step number 5 out of a maximum of 300 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= -1.51D-03 DEPred=-1.57D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 7.1352D-01 8.0513D-01 Trust test= 9.65D-01 RLast= 2.68D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00494 0.00525 0.00553 0.00580 0.00759 Eigenvalues --- 0.00840 0.00953 0.01035 0.01237 0.01299 Eigenvalues --- 0.01347 0.01421 0.01767 0.01860 0.02106 Eigenvalues --- 0.02144 0.02172 0.02189 0.02368 0.02462 Eigenvalues --- 0.02697 0.02780 0.02790 0.02816 0.02822 Eigenvalues --- 0.03085 0.03407 0.03632 0.03901 0.04228 Eigenvalues --- 0.04256 0.04402 0.04706 0.04865 0.04960 Eigenvalues --- 0.05018 0.05362 0.05577 0.05653 0.05827 Eigenvalues --- 0.06116 0.06585 0.06750 0.06881 0.07049 Eigenvalues --- 0.07287 0.07320 0.07345 0.07418 0.07645 Eigenvalues --- 0.07878 0.07943 0.08021 0.08612 0.09389 Eigenvalues --- 0.09622 0.09771 0.10442 0.11087 0.12326 Eigenvalues --- 0.14141 0.14968 0.15713 0.15902 0.15975 Eigenvalues --- 0.15986 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16021 0.16180 Eigenvalues --- 0.16660 0.17105 0.17843 0.19600 0.21734 Eigenvalues --- 0.22534 0.22750 0.23716 0.23921 0.24509 Eigenvalues --- 0.24907 0.24926 0.25000 0.25000 0.25023 Eigenvalues --- 0.25352 0.25785 0.26214 0.26649 0.27030 Eigenvalues --- 0.27473 0.27872 0.29098 0.29607 0.30426 Eigenvalues --- 0.30607 0.30835 0.31006 0.31748 0.31800 Eigenvalues --- 0.31866 0.31935 0.31971 0.31982 0.32043 Eigenvalues --- 0.32077 0.32119 0.32144 0.32150 0.32161 Eigenvalues --- 0.32165 0.32185 0.32211 0.32247 0.32299 Eigenvalues --- 0.32393 0.32762 0.33322 0.33341 0.33371 Eigenvalues --- 0.33473 0.34344 0.35272 0.37169 0.38100 Eigenvalues --- 0.42165 0.45936 0.47437 0.50142 0.51733 Eigenvalues --- 0.51886 0.52675 0.53559 0.54924 0.55236 Eigenvalues --- 0.56057 0.59260 0.98212 0.99488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.45411890D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90948 0.02905 0.06147 Iteration 1 RMS(Cart)= 0.01900690 RMS(Int)= 0.00015645 Iteration 2 RMS(Cart)= 0.00025168 RMS(Int)= 0.00001355 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85168 -0.00029 -0.00019 -0.00036 -0.00055 2.85112 R2 2.06878 -0.00005 -0.00018 0.00035 0.00018 2.06896 R3 2.06977 -0.00009 -0.00023 0.00034 0.00011 2.06988 R4 2.06066 -0.00015 -0.00017 0.00007 -0.00010 2.06056 R5 2.59992 -0.00128 -0.00046 -0.00131 -0.00177 2.59815 R6 2.27565 0.00009 0.00005 0.00002 0.00007 2.27571 R7 2.63477 -0.00104 -0.00039 -0.00095 -0.00135 2.63343 R8 2.62855 -0.00113 -0.00004 -0.00166 -0.00169 2.62685 R9 2.64696 -0.00102 -0.00012 -0.00149 -0.00161 2.64535 R10 2.61986 -0.00096 -0.00052 -0.00064 -0.00116 2.61870 R11 2.57883 -0.00052 0.00084 -0.00303 -0.00219 2.57664 R12 2.61949 -0.00132 -0.00032 -0.00154 -0.00186 2.61763 R13 2.85300 -0.00018 0.00031 -0.00125 -0.00094 2.85206 R14 2.65959 -0.00133 -0.00023 -0.00179 -0.00203 2.65757 R15 2.86432 0.00025 0.00041 -0.00001 0.00040 2.86472 R16 2.64339 -0.00154 -0.00002 -0.00258 -0.00261 2.64078 R17 2.05458 -0.00013 -0.00019 0.00023 0.00005 2.05463 R18 2.05236 -0.00015 -0.00020 0.00021 0.00002 2.05238 R19 2.94283 0.00007 0.00030 -0.00014 0.00015 2.94299 R20 2.07555 0.00016 -0.00011 0.00083 0.00071 2.07627 R21 2.07347 -0.00037 -0.00029 -0.00032 -0.00061 2.07286 R22 2.95660 0.00007 -0.00034 0.00106 0.00072 2.95731 R23 2.78886 -0.00090 0.00001 -0.00265 -0.00265 2.78621 R24 2.07301 -0.00008 -0.00021 0.00039 0.00018 2.07319 R25 2.92790 0.00048 0.00001 0.00211 0.00213 2.93003 R26 2.84925 0.00073 0.00093 0.00014 0.00107 2.85032 R27 2.08103 0.00008 -0.00017 0.00074 0.00056 2.08160 R28 2.92911 -0.00040 -0.00025 -0.00046 -0.00072 2.92839 R29 2.94678 0.00016 -0.00005 0.00114 0.00109 2.94786 R30 2.07399 -0.00015 -0.00026 0.00028 0.00002 2.07400 R31 2.07664 0.00015 0.00001 0.00050 0.00051 2.07715 R32 2.90985 -0.00004 0.00012 -0.00028 -0.00015 2.90969 R33 2.77798 -0.00035 -0.00008 -0.00109 -0.00117 2.77681 R34 2.07156 0.00010 -0.00013 0.00072 0.00059 2.07215 R35 2.07003 -0.00002 -0.00008 0.00023 0.00015 2.07017 R36 2.75568 -0.00031 0.00025 -0.00131 -0.00106 2.75461 R37 2.07085 -0.00007 -0.00011 0.00016 0.00005 2.07091 R38 2.08969 0.00001 -0.00035 0.00085 0.00050 2.09019 R39 2.07073 -0.00001 -0.00016 0.00043 0.00027 2.07100 R40 2.92503 -0.00026 0.00085 -0.00319 -0.00234 2.92269 R41 2.06556 -0.00017 -0.00029 0.00034 0.00005 2.06562 R42 2.75976 -0.00027 -0.00076 0.00094 0.00019 2.75995 R43 2.85205 0.00057 0.00054 0.00046 0.00101 2.85306 R44 2.72812 -0.00147 -0.00139 -0.00047 -0.00186 2.72626 R45 2.07416 0.00030 0.00012 0.00076 0.00089 2.07505 R46 2.52422 0.00007 -0.00012 0.00042 0.00030 2.52453 R47 2.05330 -0.00011 -0.00021 0.00024 0.00003 2.05333 R48 2.05789 -0.00004 -0.00015 0.00030 0.00015 2.05803 R49 2.56774 -0.00161 -0.00089 -0.00093 -0.00182 2.56592 R50 2.28911 -0.00059 0.00016 -0.00087 -0.00071 2.28841 R51 2.85665 -0.00071 -0.00039 -0.00132 -0.00171 2.85493 R52 2.06855 -0.00016 -0.00025 0.00026 0.00001 2.06856 R53 2.07054 -0.00017 -0.00024 0.00010 -0.00014 2.07040 R54 2.05984 0.00015 0.00003 0.00045 0.00048 2.06032 A1 1.92406 0.00017 0.00028 0.00065 0.00094 1.92500 A2 1.91484 0.00007 0.00015 0.00044 0.00059 1.91542 A3 1.91016 -0.00010 -0.00033 -0.00025 -0.00058 1.90957 A4 1.87228 0.00008 0.00027 0.00112 0.00139 1.87367 A5 1.92390 -0.00013 -0.00028 -0.00076 -0.00104 1.92286 A6 1.91834 -0.00010 -0.00008 -0.00118 -0.00125 1.91709 A7 1.91443 -0.00026 0.00004 -0.00094 -0.00091 1.91352 A8 2.20559 0.00033 0.00001 0.00107 0.00107 2.20666 A9 2.16316 -0.00006 -0.00005 -0.00010 -0.00016 2.16300 A10 2.06366 -0.00183 -0.00048 -0.00546 -0.00594 2.05773 A11 2.14349 -0.00088 -0.00041 -0.00221 -0.00262 2.14087 A12 2.07706 0.00083 0.00072 0.00175 0.00248 2.07954 A13 2.05761 0.00006 -0.00014 0.00058 0.00045 2.05806 A14 2.09358 -0.00024 -0.00005 -0.00054 -0.00059 2.09300 A15 2.22110 -0.00025 0.00033 -0.00165 -0.00132 2.21978 A16 1.96677 0.00049 -0.00027 0.00204 0.00177 1.96854 A17 2.14678 0.00006 0.00053 -0.00106 -0.00052 2.14626 A18 1.90910 -0.00011 -0.00010 0.00049 0.00039 1.90950 A19 2.21867 0.00004 -0.00017 -0.00038 -0.00054 2.21813 A20 2.03798 0.00010 -0.00021 0.00078 0.00057 2.03855 A21 2.06152 0.00021 -0.00019 0.00119 0.00100 2.06252 A22 2.17654 -0.00031 0.00053 -0.00234 -0.00180 2.17473 A23 2.10143 -0.00002 0.00000 -0.00031 -0.00031 2.10112 A24 2.10012 -0.00018 0.00011 -0.00126 -0.00115 2.09897 A25 2.08150 0.00020 -0.00012 0.00154 0.00142 2.08292 A26 2.11925 0.00005 0.00010 -0.00010 0.00000 2.11925 A27 2.05803 0.00005 0.00017 0.00005 0.00022 2.05825 A28 2.10481 -0.00011 -0.00030 0.00004 -0.00026 2.10455 A29 2.00352 -0.00006 0.00022 -0.00022 0.00000 2.00352 A30 1.87953 -0.00002 0.00062 -0.00228 -0.00166 1.87788 A31 1.95986 -0.00024 -0.00093 -0.00031 -0.00124 1.95861 A32 1.89277 0.00009 0.00011 0.00045 0.00056 1.89332 A33 1.87044 0.00029 0.00019 0.00239 0.00258 1.87302 A34 1.85097 -0.00005 -0.00022 0.00000 -0.00023 1.85074 A35 1.97782 -0.00016 -0.00027 0.00040 0.00013 1.97796 A36 1.92480 -0.00008 0.00001 -0.00003 -0.00003 1.92478 A37 1.86815 0.00022 0.00006 0.00205 0.00211 1.87026 A38 1.94405 0.00023 0.00032 -0.00055 -0.00023 1.94382 A39 1.88867 -0.00009 0.00020 -0.00113 -0.00094 1.88773 A40 1.85411 -0.00012 -0.00032 -0.00073 -0.00105 1.85305 A41 1.85515 -0.00027 -0.00019 -0.00017 -0.00036 1.85479 A42 2.01981 0.00026 -0.00026 0.00311 0.00285 2.02265 A43 1.85897 0.00022 0.00116 0.00051 0.00168 1.86065 A44 1.92441 0.00002 -0.00018 0.00056 0.00038 1.92479 A45 1.90627 0.00008 0.00043 -0.00065 -0.00022 1.90605 A46 1.89597 -0.00030 -0.00086 -0.00345 -0.00432 1.89166 A47 1.85992 0.00009 0.00013 -0.00019 -0.00007 1.85985 A48 1.96006 -0.00007 -0.00105 0.00102 -0.00003 1.96003 A49 1.74638 -0.00008 -0.00050 0.00093 0.00044 1.74682 A50 1.89797 0.00002 0.00097 -0.00129 -0.00032 1.89764 A51 2.04324 -0.00009 0.00037 -0.00151 -0.00113 2.04211 A52 1.95085 0.00012 -0.00016 0.00128 0.00113 1.95198 A53 1.91887 0.00007 -0.00031 0.00166 0.00135 1.92023 A54 1.89194 0.00008 0.00064 -0.00135 -0.00071 1.89123 A55 1.93780 -0.00010 -0.00009 0.00054 0.00046 1.93826 A56 1.87031 -0.00006 -0.00042 -0.00005 -0.00047 1.86984 A57 1.91395 0.00007 0.00013 -0.00019 -0.00007 1.91388 A58 1.92967 -0.00005 0.00004 -0.00063 -0.00059 1.92908 A59 1.99546 0.00018 0.00016 0.00072 0.00089 1.99634 A60 1.89859 -0.00001 0.00002 -0.00037 -0.00035 1.89824 A61 1.92599 -0.00011 0.00029 -0.00099 -0.00070 1.92529 A62 1.89017 -0.00005 -0.00016 0.00025 0.00009 1.89026 A63 1.88651 0.00007 0.00016 0.00156 0.00172 1.88823 A64 1.86227 -0.00010 -0.00054 -0.00130 -0.00184 1.86043 A65 1.96236 -0.00003 -0.00054 -0.00028 -0.00082 1.96154 A66 1.99255 -0.00026 -0.00044 -0.00034 -0.00078 1.99177 A67 1.98277 0.00028 -0.00040 0.00195 0.00156 1.98433 A68 1.90177 0.00008 -0.00010 0.00064 0.00054 1.90231 A69 2.01561 0.00024 0.00015 0.00136 0.00150 2.01711 A70 1.90672 0.00002 -0.00014 0.00037 0.00024 1.90695 A71 1.87622 -0.00011 0.00009 -0.00064 -0.00055 1.87566 A72 1.88189 -0.00015 -0.00012 -0.00136 -0.00148 1.88041 A73 1.87734 -0.00010 0.00011 -0.00059 -0.00048 1.87686 A74 1.95641 0.00024 0.00002 0.00022 0.00025 1.95666 A75 1.96271 -0.00011 0.00021 -0.00180 -0.00159 1.96113 A76 1.86061 -0.00011 -0.00027 0.00143 0.00117 1.86179 A77 1.89694 -0.00004 -0.00072 0.00298 0.00226 1.89920 A78 1.95007 -0.00003 0.00094 -0.00304 -0.00211 1.94796 A79 1.83383 0.00004 -0.00016 0.00002 -0.00014 1.83369 A80 1.99756 0.00001 0.00045 -0.00153 -0.00108 1.99648 A81 1.87827 0.00028 -0.00001 0.00274 0.00274 1.88101 A82 1.86489 0.00006 -0.00095 0.00326 0.00231 1.86720 A83 1.95528 -0.00008 0.00085 -0.00158 -0.00072 1.95456 A84 1.88603 -0.00004 -0.00053 0.00045 -0.00008 1.88594 A85 1.87625 -0.00024 0.00007 -0.00332 -0.00325 1.87300 A86 2.10083 0.00011 0.00039 -0.00086 -0.00048 2.10035 A87 2.04559 0.00017 0.00030 0.00122 0.00150 2.04708 A88 2.13234 -0.00026 -0.00057 0.00049 -0.00010 2.13224 A89 2.09797 -0.00014 0.00017 -0.00147 -0.00130 2.09668 A90 2.07828 0.00030 0.00018 0.00155 0.00172 2.08000 A91 2.10687 -0.00016 -0.00034 -0.00002 -0.00038 2.10650 A92 2.03987 -0.00177 -0.00070 -0.00467 -0.00537 2.03450 A93 2.16477 -0.00028 -0.00033 -0.00067 -0.00087 2.16390 A94 1.92532 0.00009 0.00024 -0.00015 0.00022 1.92554 A95 2.19309 0.00019 -0.00032 0.00084 0.00066 2.19375 A96 1.92016 0.00043 0.00069 0.00239 0.00307 1.92324 A97 1.91460 0.00022 0.00036 0.00075 0.00111 1.91571 A98 1.91400 -0.00037 -0.00065 -0.00218 -0.00283 1.91117 A99 1.86855 0.00011 0.00042 0.00239 0.00280 1.87135 A100 1.92845 -0.00024 -0.00045 -0.00194 -0.00239 1.92606 A101 1.91763 -0.00014 -0.00035 -0.00128 -0.00163 1.91600 A102 1.87872 -0.00017 -0.00042 0.00054 0.00014 1.87886 D1 -0.95922 -0.00013 -0.00091 0.00022 -0.00069 -0.95991 D2 2.17829 -0.00006 -0.00114 0.00927 0.00813 2.18642 D3 1.09894 0.00011 -0.00032 0.00224 0.00193 1.10087 D4 -2.04674 0.00019 -0.00055 0.01129 0.01074 -2.03599 D5 -3.07808 -0.00002 -0.00053 0.00091 0.00038 -3.07770 D6 0.05943 0.00005 -0.00076 0.00995 0.00920 0.06862 D7 -3.07664 -0.00010 0.00045 -0.00226 -0.00182 -3.07846 D8 0.06892 -0.00018 0.00067 -0.01104 -0.01037 0.05855 D9 1.10802 -0.00028 -0.00207 -0.00604 -0.00811 1.09991 D10 -2.14347 -0.00011 -0.00002 -0.00467 -0.00469 -2.14816 D11 3.10137 0.00010 0.00024 0.00149 0.00174 3.10310 D12 0.02773 0.00014 0.00008 0.00429 0.00437 0.03210 D13 0.06851 -0.00011 -0.00183 0.00006 -0.00177 0.06674 D14 -3.00513 -0.00007 -0.00199 0.00286 0.00087 -3.00426 D15 -3.00415 -0.00002 -0.00120 0.00075 -0.00044 -3.00459 D16 0.08752 -0.00007 -0.00186 0.00052 -0.00133 0.08619 D17 0.03297 0.00008 0.00074 0.00188 0.00261 0.03558 D18 3.12464 0.00003 0.00008 0.00165 0.00172 3.12636 D19 -0.15602 0.00004 0.00239 -0.00444 -0.00206 -0.15809 D20 3.11733 0.00011 0.00018 0.00280 0.00298 3.12031 D21 2.92696 -0.00002 0.00255 -0.00698 -0.00444 2.92252 D22 -0.08287 0.00005 0.00034 0.00026 0.00060 -0.08227 D23 2.93600 -0.00010 -0.00263 0.00627 0.00364 2.93964 D24 -0.14178 -0.00004 -0.00279 0.00897 0.00618 -0.13560 D25 0.13117 0.00007 -0.00172 0.00671 0.00500 0.13617 D26 -2.88838 0.00008 -0.00286 0.00995 0.00709 -2.88129 D27 3.11670 -0.00002 0.00091 -0.00181 -0.00090 3.11580 D28 0.09714 0.00000 -0.00022 0.00142 0.00120 0.09834 D29 2.38399 -0.00018 0.00223 -0.00994 -0.00770 2.37629 D30 -1.82271 -0.00014 0.00289 -0.01106 -0.00816 -1.83087 D31 0.24874 -0.00008 0.00200 -0.00862 -0.00661 0.24213 D32 -0.61897 -0.00012 -0.00015 -0.00226 -0.00241 -0.62138 D33 1.45751 -0.00007 0.00052 -0.00339 -0.00286 1.45465 D34 -2.75422 -0.00001 -0.00038 -0.00094 -0.00132 -2.75554 D35 -0.02547 -0.00008 0.00060 -0.00465 -0.00404 -0.02952 D36 3.13415 -0.00002 0.00078 -0.00230 -0.00152 3.13263 D37 2.98514 -0.00005 0.00177 -0.00782 -0.00606 2.97908 D38 -0.13842 0.00001 0.00195 -0.00548 -0.00353 -0.14195 D39 -0.05313 0.00002 0.00024 0.00126 0.00149 -0.05163 D40 2.05656 0.00008 0.00098 0.00003 0.00100 2.05756 D41 -2.19529 -0.00013 0.00057 -0.00155 -0.00098 -2.19627 D42 -3.06212 0.00000 -0.00094 0.00451 0.00357 -3.05855 D43 -0.95243 0.00006 -0.00020 0.00328 0.00307 -0.94936 D44 1.07891 -0.00014 -0.00061 0.00170 0.00109 1.07999 D45 -0.05463 0.00001 -0.00013 0.00047 0.00034 -0.05429 D46 3.13821 0.00005 0.00053 0.00071 0.00124 3.13945 D47 3.06912 -0.00005 -0.00032 -0.00188 -0.00219 3.06693 D48 -0.02122 -0.00001 0.00035 -0.00164 -0.00129 -0.02251 D49 0.56470 0.00009 0.00004 -0.00256 -0.00252 0.56218 D50 -1.62810 -0.00003 -0.00019 -0.00210 -0.00229 -1.63039 D51 2.64539 0.00003 0.00016 -0.00236 -0.00220 2.64319 D52 -1.53771 0.00009 -0.00099 0.00019 -0.00080 -1.53851 D53 2.55268 -0.00003 -0.00121 0.00064 -0.00057 2.55211 D54 0.54298 0.00003 -0.00087 0.00039 -0.00048 0.54250 D55 2.75426 -0.00003 -0.00088 -0.00123 -0.00211 2.75214 D56 0.56146 -0.00016 -0.00110 -0.00078 -0.00189 0.55957 D57 -1.44824 -0.00009 -0.00076 -0.00103 -0.00179 -1.45004 D58 -1.08234 0.00006 -0.00024 0.00206 0.00182 -1.08052 D59 1.06044 0.00005 -0.00078 0.00470 0.00392 1.06436 D60 -3.11361 -0.00001 -0.00119 0.00264 0.00145 -3.11217 D61 1.10013 0.00002 -0.00018 0.00189 0.00170 1.10184 D62 -3.04028 0.00001 -0.00073 0.00453 0.00381 -3.03647 D63 -0.93114 -0.00005 -0.00114 0.00247 0.00133 -0.92981 D64 3.13198 -0.00005 -0.00027 0.00001 -0.00026 3.13172 D65 -1.00843 -0.00006 -0.00082 0.00266 0.00184 -1.00659 D66 1.10070 -0.00012 -0.00123 0.00059 -0.00064 1.10007 D67 1.21290 -0.00021 -0.00111 -0.00137 -0.00248 1.21042 D68 -2.77859 -0.00008 -0.00260 0.00086 -0.00175 -2.78033 D69 -0.99888 -0.00011 -0.00100 -0.00146 -0.00246 -1.00134 D70 1.29281 0.00001 -0.00249 0.00077 -0.00173 1.29108 D71 -3.05174 -0.00006 -0.00122 0.00063 -0.00059 -3.05233 D72 -0.76005 0.00007 -0.00271 0.00285 0.00015 -0.75990 D73 1.04157 0.00010 0.00054 0.00043 0.00096 1.04253 D74 -1.07499 0.00012 0.00118 0.00004 0.00122 -1.07377 D75 2.97707 0.00001 0.00019 0.00068 0.00088 2.97795 D76 -1.16022 -0.00005 0.00110 -0.00367 -0.00257 -1.16279 D77 3.00641 -0.00003 0.00175 -0.00406 -0.00232 3.00409 D78 0.77528 -0.00014 0.00076 -0.00342 -0.00266 0.77263 D79 3.04083 0.00026 0.00200 0.00063 0.00262 3.04345 D80 0.92427 0.00028 0.00265 0.00023 0.00288 0.92715 D81 -1.30685 0.00017 0.00166 0.00087 0.00254 -1.30432 D82 -2.76903 0.00026 0.00134 -0.00655 -0.00522 -2.77424 D83 0.38439 0.00004 -0.00016 -0.01253 -0.01269 0.37170 D84 -0.66328 0.00011 0.00076 -0.00411 -0.00335 -0.66663 D85 2.49014 -0.00012 -0.00073 -0.01009 -0.01082 2.47932 D86 1.42510 0.00003 0.00065 -0.00669 -0.00604 1.41906 D87 -1.70466 -0.00020 -0.00084 -0.01268 -0.01352 -1.71818 D88 1.04494 -0.00008 -0.00149 0.00050 -0.00099 1.04395 D89 3.08417 -0.00008 -0.00180 0.00059 -0.00121 3.08297 D90 -1.07616 -0.00015 -0.00138 -0.00074 -0.00212 -1.07828 D91 3.09896 0.00000 -0.00135 0.00005 -0.00130 3.09766 D92 -1.14499 0.00001 -0.00166 0.00014 -0.00152 -1.14651 D93 0.97785 -0.00007 -0.00124 -0.00120 -0.00243 0.97542 D94 -0.90183 -0.00001 -0.00017 -0.00202 -0.00218 -0.90401 D95 1.13741 -0.00001 -0.00048 -0.00192 -0.00240 1.13500 D96 -3.02293 -0.00008 -0.00006 -0.00326 -0.00332 -3.02625 D97 1.81478 0.00010 -0.00259 0.01088 0.00829 1.82306 D98 -2.32488 0.00014 -0.00335 0.01361 0.01026 -2.31463 D99 -0.32412 0.00007 -0.00359 0.01355 0.00996 -0.31416 D100 -0.18489 0.00008 -0.00258 0.01115 0.00858 -0.17632 D101 1.95863 0.00013 -0.00335 0.01389 0.01055 1.96918 D102 -2.32379 0.00005 -0.00358 0.01383 0.01025 -2.31354 D103 -2.39020 0.00003 -0.00414 0.01312 0.00898 -2.38122 D104 -0.24667 0.00007 -0.00491 0.01586 0.01095 -0.23572 D105 1.75409 0.00000 -0.00515 0.01580 0.01065 1.76474 D106 -0.86918 0.00004 0.00037 0.00047 0.00084 -0.86833 D107 1.24581 0.00009 0.00030 0.00100 0.00130 1.24711 D108 -2.99996 -0.00011 -0.00018 -0.00135 -0.00152 -3.00148 D109 -2.99316 -0.00003 0.00074 -0.00186 -0.00112 -2.99427 D110 -0.87817 0.00002 0.00066 -0.00132 -0.00066 -0.87883 D111 1.15925 -0.00017 0.00019 -0.00367 -0.00348 1.15577 D112 1.23145 0.00004 0.00115 -0.00130 -0.00014 1.23130 D113 -2.93675 0.00009 0.00107 -0.00076 0.00031 -2.93644 D114 -0.89933 -0.00011 0.00060 -0.00311 -0.00251 -0.90184 D115 0.87581 -0.00002 0.00073 0.00043 0.00116 0.87696 D116 -1.42079 0.00012 0.00223 -0.00064 0.00159 -1.41920 D117 -1.24382 -0.00009 0.00071 0.00025 0.00095 -1.24287 D118 2.74277 0.00005 0.00221 -0.00082 0.00139 2.74415 D119 3.02803 0.00002 0.00134 0.00083 0.00217 3.03019 D120 0.73143 0.00016 0.00284 -0.00024 0.00260 0.73403 D121 2.96799 0.00004 -0.00233 0.01548 0.01315 2.98114 D122 -1.20221 0.00011 -0.00219 0.01606 0.01388 -1.18833 D123 0.91605 0.00017 -0.00205 0.01653 0.01448 0.93053 D124 -1.03347 0.00002 -0.00391 0.01662 0.01272 -1.02075 D125 1.07952 0.00009 -0.00376 0.01721 0.01345 1.09296 D126 -3.08542 0.00014 -0.00363 0.01768 0.01405 -3.07136 D127 -0.53839 0.00006 0.00300 -0.01203 -0.00903 -0.54741 D128 -2.72387 -0.00007 0.00157 -0.01102 -0.00946 -2.73333 D129 1.54861 0.00004 0.00195 -0.01013 -0.00818 1.54044 D130 -2.71870 0.00006 0.00324 -0.01205 -0.00881 -2.72751 D131 1.37900 -0.00006 0.00180 -0.01104 -0.00924 1.36976 D132 -0.63170 0.00005 0.00218 -0.01015 -0.00797 -0.63966 D133 1.54888 0.00005 0.00333 -0.01215 -0.00882 1.54007 D134 -0.63660 -0.00007 0.00190 -0.01115 -0.00924 -0.64585 D135 -2.64730 0.00004 0.00228 -0.01025 -0.00797 -2.65527 D136 0.29897 -0.00006 0.00401 -0.01432 -0.01031 0.28866 D137 -1.84391 -0.00026 0.00358 -0.01369 -0.01010 -1.85402 D138 2.38539 -0.00022 0.00405 -0.01569 -0.01164 2.37375 D139 0.72179 -0.00012 -0.00185 0.00582 0.00398 0.72577 D140 -2.51857 0.00009 -0.00045 0.01527 0.01482 -2.50375 D141 2.86617 0.00020 -0.00081 0.00706 0.00625 2.87241 D142 -0.37420 0.00042 0.00059 0.01650 0.01709 -0.35711 D143 -1.35333 -0.00017 -0.00056 0.00235 0.00178 -1.35155 D144 1.68949 0.00005 0.00084 0.01179 0.01263 1.70211 D145 -2.61144 0.00044 -0.00557 0.03980 0.03423 -2.57722 D146 1.46120 0.00027 -0.00675 0.04083 0.03409 1.49529 D147 -0.60828 0.00052 -0.00664 0.04329 0.03665 -0.57163 D148 -0.07454 0.00006 -0.00011 0.00272 0.00261 -0.07193 D149 3.05503 0.00029 0.00141 0.00881 0.01022 3.06525 D150 -3.11233 -0.00020 -0.00162 -0.00724 -0.00887 -3.12119 D151 0.01724 0.00004 -0.00011 -0.00115 -0.00126 0.01598 D152 0.00650 -0.00009 0.00007 -0.00189 -0.00183 0.00467 D153 -3.13853 0.00022 0.00253 0.00066 0.00319 -3.13534 D154 -0.92827 -0.00045 -0.00195 -0.00722 -0.00918 -0.93745 D155 1.12286 0.00008 -0.00080 -0.00245 -0.00325 1.11960 D156 -3.05277 -0.00018 -0.00141 -0.00493 -0.00634 -3.05912 D157 2.20981 -0.00013 0.00057 -0.00462 -0.00406 2.20576 D158 -2.02224 0.00039 0.00172 0.00015 0.00187 -2.02037 D159 0.08531 0.00013 0.00111 -0.00233 -0.00122 0.08409 Item Value Threshold Converged? Maximum Force 0.001831 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.126593 0.001800 NO RMS Displacement 0.018998 0.001200 NO Predicted change in Energy=-9.162822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195700 0.285763 -0.185565 2 6 0 0.029039 0.133050 1.306154 3 8 0 1.256749 0.217458 1.919264 4 6 0 1.311978 0.021568 3.297870 5 6 0 0.962055 -1.181848 3.899234 6 6 0 1.081921 -1.329160 5.271916 7 6 0 1.708866 -0.393758 6.078582 8 6 0 2.084335 0.817639 5.470891 9 6 0 1.856178 1.025203 4.107916 10 1 0 2.143051 1.960256 3.635762 11 1 0 2.572674 1.594771 6.053758 12 6 0 2.086436 -0.802865 7.488604 13 6 0 1.647504 -2.241967 7.890721 14 6 0 1.647383 -3.247617 6.691674 15 6 0 0.612741 -2.706913 5.671272 16 6 0 -0.782892 -2.680756 6.344249 17 1 0 -1.524861 -2.258767 5.654360 18 1 0 -1.086406 -3.716513 6.552286 19 6 0 -0.755100 -1.854936 7.643502 20 7 0 0.335710 -2.207116 8.562908 21 6 0 0.055229 -3.379204 9.382887 22 1 0 -0.853518 -3.196378 9.967439 23 1 0 -0.090998 -4.325418 8.829076 24 1 0 0.880259 -3.533188 10.087635 25 1 0 -0.658399 -0.793736 7.384872 26 1 0 -1.703429 -1.960664 8.181639 27 6 0 0.569864 -3.396887 4.272874 28 6 0 1.760936 -4.360826 4.062634 29 6 0 3.028359 -3.949961 4.772736 30 6 0 2.978694 -3.469955 6.018454 31 1 0 3.893651 -3.238387 6.561863 32 1 0 3.968983 -4.140275 4.263173 33 8 0 1.961746 -4.509406 2.641751 34 6 0 2.421141 -5.714152 2.216033 35 8 0 2.659344 -6.646124 2.951658 36 6 0 2.587807 -5.711441 0.714492 37 1 0 1.655726 -5.401460 0.231417 38 1 0 3.357985 -4.986575 0.428566 39 1 0 2.875976 -6.707808 0.378469 40 1 0 1.453952 -5.339992 4.453463 41 1 0 -0.361063 -3.945588 4.108194 42 8 0 0.561233 -2.327571 3.278111 43 1 0 1.293979 -4.212027 7.089661 44 1 0 2.364714 -2.601936 8.638803 45 1 0 3.179930 -0.736150 7.572213 46 1 0 1.682374 -0.115751 8.242141 47 8 0 -1.006228 -0.042023 1.895902 48 1 0 0.724779 1.216355 -0.415263 49 1 0 0.800864 -0.539198 -0.576688 50 1 0 -0.785157 0.283463 -0.661899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508749 0.000000 3 O 2.358134 1.374882 0.000000 4 C 3.667451 2.371770 1.393549 0.000000 5 C 4.407581 3.053447 2.442373 1.390070 0.000000 6 C 5.759988 4.355902 3.696332 2.402966 1.385757 7 C 6.480043 5.086788 4.228229 2.839432 2.434824 8 C 5.987097 4.694458 3.695832 2.439730 2.779850 9 C 4.662397 3.461827 2.408727 1.399861 2.390414 10 H 4.604199 3.637966 2.601777 2.136204 3.367044 11 H 6.803872 5.580901 4.552218 3.414563 3.865965 12 C 7.978275 6.582667 5.722499 4.340705 3.780402 13 C 8.586242 7.184473 6.469912 5.131320 4.186366 14 C 7.866929 6.561385 5.910603 4.724189 3.540451 15 C 6.590339 5.240262 4.800443 3.683283 2.363887 16 C 7.238533 5.827448 5.669240 4.579461 3.357032 17 H 6.598461 5.200220 5.274465 4.335969 3.228772 18 H 7.941073 6.601913 6.513939 5.506062 4.202309 19 C 8.171958 6.687970 6.411650 5.165133 4.173872 20 N 9.097793 7.630918 7.131962 5.800065 4.815946 21 C 10.247292 8.807397 8.371696 7.083226 5.976718 22 H 10.784695 9.321043 8.993365 7.715419 6.646633 23 H 10.129607 8.745668 8.378523 7.173483 5.940900 24 H 10.981422 9.554071 8.996186 7.676169 6.620558 25 H 7.694564 6.187270 5.879045 4.609847 3.863440 26 H 8.869229 7.393062 7.261144 6.072324 5.103954 27 C 5.794790 4.642669 4.367469 3.631419 2.280311 28 C 6.487523 5.549106 5.080248 4.471219 3.281892 29 C 7.109857 6.138737 5.352409 4.571020 3.563014 30 C 7.767904 6.624793 5.776285 4.729720 3.713941 31 H 8.462993 7.343316 6.360019 5.286396 4.462421 32 H 7.322482 6.521382 5.642691 5.031145 4.233953 33 O 5.840058 5.203035 4.833451 4.624112 3.695036 34 C 6.835147 6.382774 6.052096 5.941304 5.050136 35 O 7.997672 7.455427 7.081092 6.811268 5.799742 36 C 6.519105 6.407451 6.194758 6.416305 5.770863 37 H 5.886429 5.867876 5.880497 6.239433 5.633754 38 H 6.178572 6.169490 5.806835 6.123769 5.679962 39 H 7.510795 7.467462 7.277036 7.500233 6.826062 40 H 7.399520 6.472258 6.111162 5.486518 4.223659 41 H 6.053981 4.963759 4.973900 4.381098 3.071248 42 O 4.354329 3.197890 2.967723 2.466264 1.363500 43 H 8.623529 7.343618 6.808431 5.683426 4.412594 44 H 9.534826 8.167207 7.370806 6.042896 5.142725 45 H 8.374548 7.067327 6.046803 4.725821 4.313744 46 H 8.567243 7.134658 6.345941 4.960027 4.529488 47 O 2.425815 1.204256 2.277925 2.709915 3.030954 48 H 1.094846 2.149623 2.594379 3.944576 4.941919 49 H 1.095336 2.143064 2.647666 3.948151 4.524695 50 H 1.090403 2.135128 3.291829 4.488467 5.099394 6 7 8 9 10 6 C 0.000000 7 C 1.385188 0.000000 8 C 2.377639 1.406324 0.000000 9 C 2.738137 2.432832 1.397440 0.000000 10 H 3.824037 3.420127 2.162573 1.086071 0.000000 11 H 3.373869 2.168185 1.087264 2.150366 2.482914 12 C 2.489928 1.515945 2.587895 3.850182 4.741565 13 C 2.830413 2.589110 3.925250 5.002755 6.000744 14 C 2.452741 2.919619 4.267029 4.997638 6.058566 15 C 1.509244 2.591926 3.824684 4.233073 5.316730 16 C 2.540520 3.392610 4.606790 5.069518 6.118500 17 H 2.793876 3.757022 4.745970 4.960582 5.943776 18 H 3.469934 4.367911 5.637512 6.092423 7.152707 19 C 3.045572 3.264223 4.463775 5.254935 6.246355 20 N 3.486871 3.368339 4.665555 5.710224 6.701511 21 C 4.707108 4.750352 6.085595 7.104051 8.117776 22 H 5.411133 5.435412 6.705389 7.713507 8.698300 23 H 4.796529 5.124713 6.516173 7.396620 8.454063 24 H 5.299958 5.158984 6.457074 7.582109 8.567335 25 H 2.789261 2.733189 3.712471 4.513322 5.430324 26 H 4.077187 4.303696 5.423493 6.179111 7.129798 27 C 2.352825 3.684657 4.635849 4.608329 5.619592 28 C 3.333830 4.450212 5.376269 5.387061 6.346993 29 C 3.302483 4.011592 4.910051 5.154439 6.083350 30 C 2.956023 3.328523 4.413973 5.011650 5.988549 31 H 3.635235 3.619221 4.573313 5.324598 6.217119 32 H 4.153921 4.737112 5.439797 5.583028 6.398762 33 O 4.219695 5.367896 6.032948 5.726489 6.548088 34 C 5.509999 6.613109 7.305602 7.022628 7.809578 35 O 6.011819 7.055008 7.898413 7.799439 8.648950 36 C 6.499399 7.604193 8.093559 7.578454 8.221105 37 H 6.505345 7.698652 8.143278 7.507957 8.125387 38 H 6.481913 7.465671 7.793338 7.206560 7.747299 39 H 7.489614 8.586074 9.120954 8.645705 9.288836 40 H 4.110359 5.212603 6.272875 6.387245 7.378152 41 H 3.206579 4.558786 5.524966 5.442878 6.432167 42 O 2.289803 3.591564 4.125587 3.688706 4.584269 43 H 3.414687 3.971598 5.342529 6.052722 7.123723 44 H 3.821184 3.443969 4.669879 5.826121 6.774449 45 H 3.169332 2.124192 2.833750 4.105610 4.882763 46 H 3.264222 2.181509 2.951714 4.292296 5.073535 47 O 4.173076 4.999027 4.803244 3.771651 4.117547 48 H 6.241090 6.762463 6.054269 4.666450 4.356109 49 H 5.908401 6.718500 6.329417 5.050401 5.078727 50 H 6.426250 7.218924 6.791940 5.502542 5.464057 11 12 13 14 15 11 H 0.000000 12 C 2.836172 0.000000 13 C 4.353267 1.557361 0.000000 14 C 4.971099 2.608577 1.564942 0.000000 15 C 4.742586 3.016600 2.492562 1.550505 0.000000 16 C 5.442825 3.615117 2.913921 2.519578 1.549637 17 H 5.639067 4.304134 3.881429 3.480945 2.184139 18 H 6.468937 4.408283 3.382301 2.777210 2.163927 19 C 5.049936 3.034003 2.446103 2.935551 2.546870 20 N 5.074858 2.488190 1.474400 2.510906 2.947560 21 C 6.493155 3.788355 2.460733 3.129680 3.812989 22 H 7.071831 4.529553 3.388033 4.121622 4.565801 23 H 7.060183 4.352754 2.871179 2.958397 3.617532 24 H 6.740356 3.957839 2.661268 3.493219 4.500951 25 H 4.232808 2.746810 2.769557 3.437831 2.865741 26 H 5.954331 4.022918 3.375280 3.886410 3.496209 27 C 5.665638 4.401121 3.947653 2.652154 1.559942 28 C 6.331874 4.949980 4.376834 2.857268 2.577110 29 C 5.709003 4.262320 3.813899 2.466314 2.861423 30 C 5.081097 3.173458 2.604880 1.508326 2.510080 31 H 5.036126 3.171221 2.793544 2.250035 3.440928 32 H 6.168195 5.008562 4.706585 3.476246 3.911730 33 O 7.019687 6.102948 5.726404 4.253564 3.774492 34 C 8.256600 7.213374 6.697511 5.168545 4.924679 35 O 8.805844 7.419958 6.694382 5.153798 5.205983 36 C 9.049239 8.380577 8.026186 6.533110 6.123539 37 H 9.148098 8.602288 8.285372 6.809848 6.159579 38 H 8.693309 8.304481 8.132796 6.721358 6.341860 39 H 10.061497 9.276085 8.825350 7.303350 7.010218 40 H 7.204403 5.495238 4.631410 3.070022 3.020562 41 H 6.564116 5.224378 4.609140 3.345951 2.219419 42 O 5.209115 4.730668 4.739566 3.698462 2.423586 43 H 6.035484 3.522716 2.155879 1.101533 2.177448 44 H 4.933362 2.153382 1.097085 2.173196 3.447706 45 H 2.847395 1.098713 2.171925 3.071076 3.753390 46 H 2.916769 1.096909 2.155345 3.494819 3.803631 47 O 5.724981 6.435975 6.915194 6.349560 4.896542 48 H 6.738408 8.270579 9.044378 8.443150 7.242271 49 H 7.187207 8.171362 8.678320 7.802641 6.615994 50 H 7.621982 8.709584 9.243535 8.512391 7.141815 16 17 18 19 20 16 C 0.000000 17 H 1.097516 0.000000 18 H 1.099178 1.767353 0.000000 19 C 1.539743 2.170783 2.183113 0.000000 20 N 2.529437 3.453121 2.888477 1.469423 0.000000 21 C 3.228559 4.201664 3.070735 2.450609 1.457678 22 H 3.660376 4.464579 3.462376 2.685113 2.089403 23 H 3.059083 4.050411 2.558393 2.819556 2.177184 24 H 4.183974 5.202180 4.049700 3.385958 2.092795 25 H 2.158527 2.427291 3.069041 1.096534 2.091331 26 H 2.177595 2.551057 2.473563 1.095489 2.089064 27 C 2.575537 2.755303 2.835685 3.936277 4.458114 28 C 3.807816 4.212921 3.836778 5.043068 5.188661 29 C 4.313487 4.936518 4.489163 5.190856 4.965206 30 C 3.857267 4.677772 4.107409 4.380672 3.879997 31 H 4.714697 5.580635 5.002965 4.969383 4.210303 32 H 5.389007 5.971415 5.565660 6.242304 5.951933 33 O 4.958376 5.128120 5.021174 6.280523 6.557792 34 C 6.042308 6.271579 5.924232 7.378311 7.545273 35 O 6.251624 6.637851 5.964711 7.525112 7.522646 36 C 7.227782 7.296388 7.180488 8.605744 8.885374 37 H 7.121503 7.028582 7.093075 8.563230 9.019979 38 H 7.580170 7.654544 7.672393 8.875806 9.111919 39 H 8.074342 8.185130 7.922394 9.461278 9.679578 40 H 3.956018 4.450779 3.673440 5.215542 5.287052 41 H 2.603398 2.567181 2.559723 4.126074 4.832417 42 O 3.366395 3.162765 3.919706 4.583967 5.290978 43 H 2.685856 3.717684 2.490088 3.171962 2.666160 44 H 3.895975 4.914618 4.184026 3.358851 2.068454 45 H 4.581849 5.303921 5.303247 4.091604 3.351836 46 H 4.032219 4.644943 4.846364 3.053591 2.508028 47 O 5.176929 4.394194 5.932135 6.031967 7.137044 48 H 7.946795 7.346950 8.726988 8.750232 9.616604 49 H 7.415789 6.869634 8.029906 8.468985 9.302179 50 H 7.607412 6.848738 8.254394 8.576324 9.620623 21 22 23 24 25 21 C 0.000000 22 H 1.095877 0.000000 23 H 1.106079 1.775398 0.000000 24 H 1.095926 1.770274 1.776215 0.000000 25 H 3.344544 3.532762 3.857518 4.144513 0.000000 26 H 2.558931 2.332042 2.934479 3.575065 1.757454 27 C 5.135894 5.873184 4.696582 5.824635 4.239052 28 C 5.672576 6.561861 5.113695 6.145015 5.441928 29 C 5.515320 6.528536 5.130813 5.747711 5.511550 30 C 4.458060 5.509553 4.249050 4.578827 4.717806 31 H 4.765658 5.842544 4.711616 4.647420 5.232095 32 H 6.489082 7.529018 6.112708 6.620659 6.508225 33 O 7.096132 7.957101 6.521549 7.587081 6.570278 34 C 7.900210 8.783329 7.209144 8.312222 7.772448 35 O 7.669087 8.571005 6.891596 7.986093 8.056752 36 C 9.327076 10.187506 8.656993 9.773244 8.900316 37 H 9.507919 10.293144 8.839041 10.061651 8.818061 38 H 9.678415 10.579776 9.105009 10.077156 9.060984 39 H 10.005787 10.871412 9.267765 10.408122 9.826379 40 H 5.486378 6.350073 4.749970 5.944540 5.807205 41 H 5.321323 5.927442 4.743830 6.120838 4.556226 42 O 6.215325 6.892275 5.935487 6.922781 4.550344 43 H 2.736235 3.731607 2.226338 3.101586 3.947612 44 H 2.547848 3.532089 3.006180 2.273753 3.739137 45 H 4.475268 5.297030 5.016126 4.408997 3.843329 46 H 3.820868 4.347144 4.605501 3.965868 2.583369 47 O 8.265496 8.667351 8.200855 9.102283 5.551112 48 H 10.843025 11.391388 10.809003 11.527931 8.172866 49 H 10.383388 10.998918 10.178373 11.076915 8.098189 50 H 10.724696 11.184667 10.573658 11.527918 8.119541 26 27 28 29 30 26 H 0.000000 27 C 4.744370 0.000000 28 C 5.893115 1.546619 0.000000 29 C 6.161796 2.569036 1.509773 0.000000 30 C 5.373974 2.975710 2.470186 1.335921 0.000000 31 H 5.965195 4.038830 3.471957 2.110934 1.089065 32 H 7.230583 3.479472 2.228078 1.086577 2.123915 33 O 7.114769 2.415697 1.442674 2.447803 3.676515 34 C 8.166345 3.609367 2.382708 3.165093 4.450359 35 O 8.266802 4.082778 2.695179 3.274415 4.426655 36 C 9.393684 4.700141 3.703772 4.445924 5.771400 37 H 9.291341 4.640127 3.971425 4.961305 6.242656 38 H 9.740851 5.007936 4.018529 4.478285 5.804382 39 H 10.217425 5.607739 4.508294 5.190234 6.504128 40 H 5.940387 2.142401 1.098068 2.124354 2.875947 41 H 4.725973 1.093077 2.162725 3.453956 3.876764 42 O 5.413677 1.460502 2.487749 3.309496 3.828660 43 H 3.904549 3.020445 3.066444 2.906010 2.129888 44 H 4.143672 4.786938 4.939592 4.147779 2.827836 45 H 5.071294 4.977710 5.241084 4.264812 3.150928 46 H 3.856297 5.268645 5.957778 5.343184 4.227992 47 O 6.608915 4.403315 5.568123 6.310788 6.680252 48 H 9.481369 6.579105 7.227042 7.675456 8.272505 49 H 9.219562 5.633649 6.086862 6.723941 7.538447 50 H 9.169923 6.303415 7.097410 7.874010 8.537086 31 32 33 34 35 31 H 0.000000 32 H 2.470436 0.000000 33 O 4.551376 2.606581 0.000000 34 C 5.213821 3.010596 1.357826 0.000000 35 O 5.115639 3.116810 2.268975 1.210973 0.000000 36 C 6.481741 4.119386 2.356091 1.510765 2.425625 37 H 7.054200 4.816306 2.588266 2.149962 3.155336 38 H 6.400033 3.974135 2.659955 2.145247 3.099709 39 H 7.162884 4.783076 3.285002 2.137959 2.583028 40 H 3.848925 2.793011 2.056704 2.466078 2.326880 41 H 4.962178 4.337190 2.804245 3.801151 4.213470 42 O 4.766301 3.983592 2.669606 4.007019 4.812332 43 H 2.825746 3.892278 4.507577 5.222942 4.991204 44 H 2.656388 4.907780 6.305986 7.137300 6.984690 45 H 2.791307 4.812527 6.326996 7.351525 7.519862 46 H 4.178988 6.103898 7.123667 8.258441 8.461056 47 O 7.483098 6.866759 5.415041 6.634937 7.626611 48 H 8.863789 7.817039 6.607553 7.604820 8.769109 49 H 8.234674 6.813882 5.241045 6.099569 7.293676 50 H 9.299323 8.150315 6.436705 7.384728 8.540582 36 37 38 39 40 36 C 0.000000 37 H 1.094635 0.000000 38 H 1.095609 1.763146 0.000000 39 H 1.090275 1.793650 1.788151 0.000000 40 H 3.924730 4.227312 4.466547 4.527544 0.000000 41 H 4.830247 4.606127 5.334289 5.658545 2.314704 42 O 4.704224 4.464197 4.797086 5.740421 3.354562 43 H 6.675703 6.970016 7.016426 7.332922 2.871835 44 H 8.515486 8.889553 8.607037 9.238653 5.083651 45 H 8.493083 8.830379 8.314415 9.354306 5.822453 46 H 9.423219 9.597455 9.358662 10.330404 6.457473 47 O 6.815799 6.211286 6.756333 7.861730 6.376683 48 H 7.262340 6.714189 6.791330 8.249243 8.198895 49 H 5.622492 5.002541 5.227673 6.578006 6.984023 50 H 7.014999 6.250941 6.791762 7.960158 7.924884 41 42 43 44 45 41 H 0.000000 42 O 2.039031 0.000000 43 H 3.420424 4.314627 0.000000 44 H 5.455427 5.662583 2.477642 0.000000 45 H 5.902418 5.275367 3.983891 2.298553 0.000000 46 H 5.994398 5.548937 4.273002 2.608457 1.753959 47 O 4.533023 3.096961 7.046632 7.961352 7.087047 48 H 6.948840 5.121246 9.279828 9.962171 8.581364 49 H 5.907765 4.256193 8.515031 9.572137 8.491368 50 H 6.388937 4.914666 9.198854 10.234758 9.195766 46 47 48 49 50 46 H 0.000000 47 O 6.892661 0.000000 48 H 8.811478 3.149822 0.000000 49 H 8.872887 3.102654 1.764600 0.000000 50 H 9.248244 2.587887 1.791933 1.788712 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.729904 -2.692095 -0.579487 2 6 0 -3.227825 -2.599160 -0.686470 3 8 0 -2.690355 -2.355751 0.555374 4 6 0 -1.313263 -2.161086 0.643130 5 6 0 -0.664710 -1.099164 0.023456 6 6 0 0.701534 -0.933961 0.185959 7 6 0 1.448011 -1.672542 1.089296 8 6 0 0.791453 -2.735274 1.735267 9 6 0 -0.560102 -2.987581 1.485309 10 1 0 -1.069796 -3.808652 1.980895 11 1 0 1.326410 -3.357034 2.448975 12 6 0 2.842347 -1.186354 1.432138 13 6 0 3.302739 0.080098 0.651426 14 6 0 2.129293 1.056689 0.307422 15 6 0 1.159542 0.265303 -0.607649 16 6 0 1.912937 -0.137849 -1.900414 17 1 0 1.258497 -0.738629 -2.544862 18 1 0 2.162347 0.777488 -2.455520 19 6 0 3.188899 -0.934415 -1.571461 20 7 0 4.050196 -0.308982 -0.558442 21 6 0 4.912103 0.739943 -1.089194 22 1 0 5.544901 0.316757 -1.877501 23 1 0 4.389849 1.616011 -1.517176 24 1 0 5.570290 1.104646 -0.292428 25 1 0 2.900617 -1.929308 -1.211645 26 1 0 3.784364 -1.089884 -2.477743 27 6 0 -0.217609 0.927583 -0.921117 28 6 0 -0.475502 2.176530 -0.046102 29 6 0 0.148896 2.115413 1.327145 30 6 0 1.383975 1.631639 1.485973 31 1 0 1.866951 1.649983 2.461914 32 1 0 -0.410773 2.553866 2.148837 33 8 0 -1.901957 2.382571 0.017805 34 6 0 -2.326159 3.669037 0.111344 35 8 0 -1.584586 4.626015 0.138148 36 6 0 -3.834582 3.720689 0.177695 37 1 0 -4.268820 3.175604 -0.666429 38 1 0 -4.182102 3.230320 1.093733 39 1 0 -4.163968 4.759972 0.167816 40 1 0 -0.044766 3.035241 -0.577925 41 1 0 -0.314362 1.208081 -1.973151 42 8 0 -1.234515 -0.098601 -0.706837 43 1 0 2.569572 1.888710 -0.264654 44 1 0 4.015286 0.614119 1.292279 45 1 0 2.859709 -0.958429 2.506809 46 1 0 3.602377 -1.961387 1.274376 47 8 0 -2.574124 -2.711423 -1.691608 48 1 0 -5.011821 -3.445584 0.163121 49 1 0 -5.136940 -1.732742 -0.242257 50 1 0 -5.147336 -2.949406 -1.553407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315326 0.1836223 0.1222891 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2658.5682467293 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.09D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003035 -0.000482 -0.001358 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) = -1244.93932808 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143370 0.000361725 0.000062716 2 6 0.000515354 -0.000948493 -0.000059933 3 8 -0.000444305 0.000229031 -0.000018230 4 6 0.000501706 0.000340943 0.000104159 5 6 -0.000268396 -0.000022179 0.000327894 6 6 0.000257063 0.000384460 -0.000246654 7 6 -0.000262360 0.000083589 -0.000621548 8 6 -0.000052531 -0.000058586 -0.000092697 9 6 -0.000160253 -0.000219311 0.000088387 10 1 0.000008264 -0.000090308 0.000069148 11 1 -0.000041729 -0.000116965 -0.000042554 12 6 0.000176499 -0.000167096 0.000299705 13 6 -0.000217598 -0.000043169 0.000098442 14 6 -0.000287474 0.000041154 0.000589034 15 6 -0.000438757 0.000179294 0.000151419 16 6 0.000140554 0.000055310 -0.000173830 17 1 0.000106033 -0.000086865 0.000096928 18 1 -0.000134049 0.000008697 0.000006424 19 6 0.000262111 -0.000103909 0.000179804 20 7 -0.000155726 -0.000005818 0.000041333 21 6 0.000007971 -0.000077990 -0.000175942 22 1 0.000064052 -0.000038180 -0.000059730 23 1 0.000071618 0.000097241 0.000095861 24 1 -0.000055334 0.000056576 0.000029667 25 1 -0.000025649 -0.000036954 0.000011562 26 1 0.000019098 0.000150408 -0.000045119 27 6 0.000089646 -0.000226270 -0.000076499 28 6 -0.000881531 -0.000074392 -0.000895572 29 6 0.000141048 0.000003799 0.000070801 30 6 0.000565161 -0.000112222 -0.000053482 31 1 -0.000035873 0.000044596 -0.000192126 32 1 -0.000022536 0.000207806 0.000021453 33 8 0.000894910 -0.000118562 0.000717363 34 6 -0.000697102 0.000339003 -0.000183079 35 8 0.000188628 -0.000327744 -0.000145606 36 6 -0.000052693 0.000417236 0.000279015 37 1 0.000149728 -0.000225974 0.000019556 38 1 -0.000052386 -0.000203450 0.000018876 39 1 0.000025156 -0.000066380 -0.000076345 40 1 0.000102797 0.000154452 0.000153884 41 1 0.000121416 0.000074448 0.000070522 42 8 0.000152286 -0.000135089 0.000055908 43 1 0.000122592 -0.000021684 -0.000272833 44 1 -0.000050023 0.000043178 -0.000086587 45 1 -0.000095285 0.000041642 0.000048412 46 1 0.000042506 -0.000041019 -0.000191768 47 8 -0.000202230 0.000325029 -0.000009898 48 1 -0.000115596 -0.000113808 -0.000073726 49 1 -0.000175887 0.000023620 0.000102360 50 1 0.000055737 0.000019179 -0.000016873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948493 RMS 0.000249506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678450 RMS 0.000113042 Search for a local minimum. Step number 6 out of a maximum of 300 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= -1.18D-04 DEPred=-9.16D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 1.2000D+00 2.9739D-01 Trust test= 1.29D+00 RLast= 9.91D-02 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00315 0.00524 0.00538 0.00580 0.00748 Eigenvalues --- 0.00808 0.01016 0.01132 0.01187 0.01253 Eigenvalues --- 0.01321 0.01421 0.01764 0.01864 0.02106 Eigenvalues --- 0.02143 0.02192 0.02217 0.02383 0.02459 Eigenvalues --- 0.02672 0.02781 0.02790 0.02815 0.02823 Eigenvalues --- 0.03082 0.03415 0.03617 0.03906 0.04236 Eigenvalues --- 0.04246 0.04397 0.04734 0.04854 0.04959 Eigenvalues --- 0.05015 0.05406 0.05573 0.05653 0.05819 Eigenvalues --- 0.06123 0.06571 0.06727 0.06866 0.07052 Eigenvalues --- 0.07178 0.07315 0.07349 0.07408 0.07638 Eigenvalues --- 0.07886 0.07972 0.08024 0.08613 0.09373 Eigenvalues --- 0.09617 0.09784 0.10415 0.11092 0.12334 Eigenvalues --- 0.14137 0.14984 0.15663 0.15738 0.15971 Eigenvalues --- 0.15986 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16043 0.16187 Eigenvalues --- 0.16665 0.17106 0.17860 0.19560 0.21703 Eigenvalues --- 0.22515 0.22742 0.23609 0.23927 0.24413 Eigenvalues --- 0.24879 0.24923 0.24993 0.25000 0.25002 Eigenvalues --- 0.25340 0.25798 0.26633 0.26927 0.27448 Eigenvalues --- 0.27843 0.29090 0.29232 0.29675 0.30488 Eigenvalues --- 0.30639 0.30838 0.31163 0.31743 0.31806 Eigenvalues --- 0.31927 0.31962 0.31976 0.32043 0.32055 Eigenvalues --- 0.32093 0.32110 0.32141 0.32151 0.32161 Eigenvalues --- 0.32184 0.32200 0.32236 0.32279 0.32391 Eigenvalues --- 0.32488 0.32844 0.33326 0.33345 0.33401 Eigenvalues --- 0.33544 0.34423 0.35396 0.37169 0.38105 Eigenvalues --- 0.41575 0.45899 0.47646 0.50018 0.51758 Eigenvalues --- 0.51872 0.53028 0.53560 0.54957 0.55205 Eigenvalues --- 0.56082 0.59918 0.98609 0.99490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.53844723D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43325 -0.35693 -0.02345 -0.05288 Iteration 1 RMS(Cart)= 0.03152819 RMS(Int)= 0.00039657 Iteration 2 RMS(Cart)= 0.00064402 RMS(Int)= 0.00003731 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00003731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85112 -0.00007 -0.00008 -0.00031 -0.00039 2.85073 R2 2.06896 -0.00013 0.00022 -0.00038 -0.00016 2.06880 R3 2.06988 -0.00016 0.00024 -0.00049 -0.00025 2.06964 R4 2.06056 -0.00005 0.00010 -0.00009 0.00001 2.06058 R5 2.59815 -0.00021 -0.00037 -0.00075 -0.00112 2.59703 R6 2.27571 0.00012 -0.00001 0.00017 0.00016 2.27588 R7 2.63343 -0.00001 -0.00025 -0.00019 -0.00044 2.63299 R8 2.62685 0.00008 -0.00070 -0.00028 -0.00098 2.62587 R9 2.64535 -0.00031 -0.00059 -0.00117 -0.00175 2.64361 R10 2.61870 -0.00030 -0.00005 -0.00087 -0.00090 2.61781 R11 2.57664 0.00005 -0.00166 -0.00096 -0.00257 2.57407 R12 2.61763 -0.00041 -0.00053 -0.00140 -0.00194 2.61569 R13 2.85206 0.00013 -0.00067 -0.00030 -0.00100 2.85106 R14 2.65757 -0.00030 -0.00068 -0.00131 -0.00198 2.65559 R15 2.86472 0.00025 -0.00018 0.00135 0.00120 2.86592 R16 2.64078 -0.00030 -0.00111 -0.00150 -0.00259 2.63819 R17 2.05463 -0.00012 0.00018 -0.00036 -0.00019 2.05444 R18 2.05238 -0.00011 0.00017 -0.00030 -0.00013 2.05225 R19 2.94299 -0.00006 -0.00019 -0.00017 -0.00034 2.94265 R20 2.07627 -0.00009 0.00040 -0.00010 0.00030 2.07657 R21 2.07286 -0.00018 -0.00002 -0.00072 -0.00074 2.07212 R22 2.95731 -0.00005 0.00060 0.00004 0.00065 2.95796 R23 2.78621 -0.00011 -0.00115 -0.00125 -0.00240 2.78381 R24 2.07319 -0.00010 0.00025 -0.00025 0.00000 2.07319 R25 2.93003 0.00016 0.00091 0.00173 0.00262 2.93264 R26 2.85032 0.00047 -0.00033 0.00180 0.00148 2.85181 R27 2.08160 -0.00012 0.00039 -0.00023 0.00015 2.08175 R28 2.92839 -0.00016 -0.00009 -0.00065 -0.00074 2.92765 R29 2.94786 0.00009 0.00052 0.00092 0.00136 2.94922 R30 2.07400 -0.00017 0.00023 -0.00053 -0.00030 2.07370 R31 2.07715 0.00003 0.00021 0.00028 0.00050 2.07764 R32 2.90969 0.00003 -0.00017 -0.00009 -0.00026 2.90943 R33 2.77681 -0.00018 -0.00044 -0.00133 -0.00176 2.77504 R34 2.07215 -0.00004 0.00036 0.00007 0.00043 2.07258 R35 2.07017 -0.00005 0.00013 -0.00011 0.00002 2.07019 R36 2.75461 -0.00009 -0.00067 -0.00079 -0.00146 2.75315 R37 2.07091 -0.00009 0.00012 -0.00029 -0.00018 2.07073 R38 2.09019 -0.00013 0.00052 -0.00023 0.00029 2.09048 R39 2.07100 -0.00003 0.00025 0.00006 0.00031 2.07131 R40 2.92269 -0.00013 -0.00174 -0.00207 -0.00382 2.91886 R41 2.06562 -0.00015 0.00027 -0.00043 -0.00017 2.06545 R42 2.75995 -0.00009 0.00073 0.00025 0.00097 2.76092 R43 2.85306 0.00024 -0.00003 0.00086 0.00084 2.85390 R44 2.72626 -0.00051 0.00039 -0.00130 -0.00092 2.72534 R45 2.07505 -0.00011 0.00028 -0.00032 -0.00004 2.07500 R46 2.52453 -0.00007 0.00024 -0.00008 0.00018 2.52470 R47 2.05333 -0.00007 0.00019 -0.00012 0.00007 2.05340 R48 2.05803 -0.00012 0.00019 -0.00035 -0.00015 2.05788 R49 2.56592 -0.00008 -0.00003 -0.00008 -0.00011 2.56581 R50 2.28841 0.00020 -0.00044 0.00001 -0.00043 2.28797 R51 2.85493 -0.00021 -0.00041 -0.00114 -0.00154 2.85339 R52 2.06856 -0.00019 0.00021 -0.00062 -0.00041 2.06815 R53 2.07040 -0.00018 0.00014 -0.00065 -0.00051 2.06989 R54 2.06032 0.00009 0.00018 0.00053 0.00071 2.06104 A1 1.92500 0.00017 0.00016 0.00185 0.00201 1.92701 A2 1.91542 -0.00013 0.00013 -0.00113 -0.00101 1.91441 A3 1.90957 0.00003 0.00003 0.00004 0.00007 1.90964 A4 1.87367 0.00004 0.00037 0.00108 0.00144 1.87511 A5 1.92286 -0.00009 -0.00021 -0.00081 -0.00102 1.92184 A6 1.91709 -0.00002 -0.00047 -0.00102 -0.00150 1.91559 A7 1.91352 0.00002 -0.00043 -0.00006 -0.00080 1.91272 A8 2.20666 -0.00014 0.00046 -0.00046 -0.00031 2.20635 A9 2.16300 0.00012 -0.00002 0.00073 0.00040 2.16340 A10 2.05773 0.00020 -0.00216 -0.00013 -0.00230 2.05543 A11 2.14087 -0.00010 -0.00078 -0.00103 -0.00181 2.13906 A12 2.07954 0.00015 0.00046 0.00109 0.00154 2.08109 A13 2.05806 -0.00005 0.00032 0.00012 0.00043 2.05848 A14 2.09300 -0.00005 -0.00021 -0.00051 -0.00075 2.09225 A15 2.21978 0.00002 -0.00086 -0.00038 -0.00121 2.21857 A16 1.96854 0.00003 0.00100 0.00067 0.00165 1.97019 A17 2.14626 0.00001 -0.00068 -0.00008 -0.00076 2.14550 A18 1.90950 0.00002 0.00026 0.00061 0.00081 1.91030 A19 2.21813 -0.00003 -0.00009 -0.00092 -0.00103 2.21711 A20 2.03855 0.00008 0.00043 0.00039 0.00079 2.03935 A21 2.06252 0.00001 0.00060 0.00055 0.00114 2.06366 A22 2.17473 -0.00009 -0.00123 -0.00113 -0.00234 2.17239 A23 2.10112 0.00001 -0.00014 -0.00019 -0.00033 2.10079 A24 2.09897 -0.00005 -0.00059 -0.00070 -0.00129 2.09768 A25 2.08292 0.00004 0.00071 0.00087 0.00158 2.08450 A26 2.11925 0.00001 -0.00009 0.00010 0.00002 2.11927 A27 2.05825 0.00004 -0.00005 0.00021 0.00016 2.05841 A28 2.10455 -0.00004 0.00015 -0.00034 -0.00020 2.10434 A29 2.00352 0.00005 -0.00019 0.00050 0.00031 2.00383 A30 1.87788 0.00001 -0.00124 -0.00022 -0.00146 1.87641 A31 1.95861 -0.00009 0.00026 -0.00124 -0.00098 1.95763 A32 1.89332 0.00000 0.00015 0.00038 0.00053 1.89385 A33 1.87302 0.00004 0.00095 0.00094 0.00189 1.87491 A34 1.85074 -0.00001 0.00009 -0.00040 -0.00031 1.85043 A35 1.97796 -0.00008 0.00029 -0.00113 -0.00085 1.97710 A36 1.92478 0.00001 -0.00002 0.00053 0.00052 1.92529 A37 1.87026 0.00002 0.00087 0.00065 0.00152 1.87178 A38 1.94382 0.00007 -0.00038 0.00029 -0.00008 1.94374 A39 1.88773 0.00000 -0.00057 -0.00052 -0.00109 1.88664 A40 1.85305 -0.00001 -0.00018 0.00025 0.00006 1.85312 A41 1.85479 -0.00005 0.00001 -0.00010 -0.00011 1.85469 A42 2.02265 0.00008 0.00146 0.00146 0.00294 2.02559 A43 1.86065 0.00007 -0.00027 0.00246 0.00220 1.86285 A44 1.92479 -0.00004 0.00032 -0.00124 -0.00094 1.92385 A45 1.90605 0.00000 -0.00046 -0.00040 -0.00087 1.90517 A46 1.89166 -0.00006 -0.00113 -0.00209 -0.00323 1.88843 A47 1.85985 0.00002 -0.00014 -0.00094 -0.00105 1.85879 A48 1.96003 0.00001 0.00089 0.00073 0.00162 1.96165 A49 1.74682 -0.00004 0.00062 0.00022 0.00079 1.74761 A50 1.89764 0.00000 -0.00097 0.00055 -0.00042 1.89722 A51 2.04211 -0.00004 -0.00081 -0.00163 -0.00246 2.03965 A52 1.95198 0.00004 0.00063 0.00101 0.00164 1.95362 A53 1.92023 -0.00004 0.00085 -0.00001 0.00084 1.92107 A54 1.89123 0.00012 -0.00086 0.00117 0.00032 1.89154 A55 1.93826 -0.00003 0.00028 0.00008 0.00035 1.93861 A56 1.86984 -0.00004 0.00016 -0.00073 -0.00058 1.86926 A57 1.91388 0.00006 -0.00014 -0.00034 -0.00047 1.91341 A58 1.92908 -0.00007 -0.00029 -0.00019 -0.00048 1.92860 A59 1.99634 0.00007 0.00025 0.00031 0.00055 1.99690 A60 1.89824 0.00000 -0.00017 -0.00040 -0.00057 1.89767 A61 1.92529 -0.00001 -0.00055 0.00028 -0.00027 1.92502 A62 1.89026 -0.00002 0.00017 -0.00034 -0.00016 1.89010 A63 1.88823 0.00000 0.00061 0.00134 0.00194 1.89017 A64 1.86043 -0.00004 -0.00033 -0.00133 -0.00167 1.85877 A65 1.96154 -0.00005 0.00011 -0.00122 -0.00112 1.96042 A66 1.99177 -0.00009 0.00004 -0.00059 -0.00056 1.99121 A67 1.98433 0.00013 0.00102 0.00172 0.00273 1.98706 A68 1.90231 0.00002 0.00032 0.00038 0.00069 1.90300 A69 2.01711 0.00004 0.00053 0.00076 0.00129 2.01840 A70 1.90695 -0.00002 0.00022 -0.00012 0.00010 1.90705 A71 1.87566 -0.00001 -0.00032 -0.00016 -0.00048 1.87519 A72 1.88041 -0.00003 -0.00054 -0.00075 -0.00129 1.87912 A73 1.87686 -0.00001 -0.00030 -0.00022 -0.00052 1.87634 A74 1.95666 0.00010 0.00009 -0.00023 -0.00021 1.95645 A75 1.96113 -0.00003 -0.00087 -0.00118 -0.00202 1.95910 A76 1.86179 -0.00006 0.00074 0.00068 0.00136 1.86314 A77 1.89920 -0.00006 0.00159 0.00098 0.00259 1.90179 A78 1.94796 0.00000 -0.00171 -0.00080 -0.00244 1.94552 A79 1.83369 0.00004 0.00007 0.00055 0.00063 1.83433 A80 1.99648 -0.00003 -0.00084 -0.00268 -0.00360 1.99288 A81 1.88101 0.00026 0.00119 0.00348 0.00471 1.88572 A82 1.86720 -0.00008 0.00181 0.00039 0.00219 1.86939 A83 1.95456 -0.00025 -0.00104 -0.00259 -0.00362 1.95093 A84 1.88594 0.00005 0.00042 0.00055 0.00101 1.88695 A85 1.87300 0.00006 -0.00147 0.00118 -0.00031 1.87269 A86 2.10035 0.00009 -0.00054 -0.00083 -0.00140 2.09896 A87 2.04708 0.00004 0.00039 0.00137 0.00173 2.04882 A88 2.13224 -0.00013 0.00045 0.00011 0.00054 2.13278 A89 2.09668 -0.00010 -0.00071 -0.00201 -0.00274 2.09394 A90 2.08000 0.00017 0.00059 0.00223 0.00282 2.08282 A91 2.10650 -0.00008 0.00013 -0.00020 -0.00007 2.10642 A92 2.03450 0.00068 -0.00174 0.00298 0.00124 2.03574 A93 2.16390 0.00040 -0.00010 0.00212 0.00192 2.16581 A94 1.92554 -0.00001 -0.00012 -0.00010 -0.00033 1.92520 A95 2.19375 -0.00040 0.00055 -0.00202 -0.00158 2.19217 A96 1.92324 0.00010 0.00073 0.00174 0.00247 1.92571 A97 1.91571 0.00006 0.00018 0.00060 0.00077 1.91648 A98 1.91117 0.00001 -0.00067 -0.00067 -0.00134 1.90983 A99 1.87135 0.00004 0.00085 0.00176 0.00260 1.87395 A100 1.92606 -0.00013 -0.00064 -0.00206 -0.00270 1.92336 A101 1.91600 -0.00009 -0.00041 -0.00133 -0.00174 1.91426 A102 1.87886 0.00004 0.00042 0.00064 0.00092 1.87978 D1 -0.95991 0.00018 0.00049 0.03249 0.03297 -0.92694 D2 2.18642 -0.00017 0.00448 -0.01598 -0.01149 2.17492 D3 1.10087 0.00026 0.00111 0.03423 0.03534 1.13621 D4 -2.03599 -0.00009 0.00511 -0.01424 -0.00913 -2.04512 D5 -3.07770 0.00017 0.00063 0.03229 0.03291 -3.04479 D6 0.06862 -0.00018 0.00462 -0.01618 -0.01155 0.05707 D7 -3.07846 -0.00013 -0.00119 -0.02298 -0.02417 -3.10263 D8 0.05855 0.00021 -0.00506 0.02402 0.01897 0.07751 D9 1.09991 0.00001 -0.00175 0.00018 -0.00157 1.09834 D10 -2.14816 0.00005 -0.00202 0.00228 0.00026 -2.14790 D11 3.10310 0.00003 0.00054 0.00143 0.00197 3.10507 D12 0.03210 0.00010 0.00182 0.00556 0.00739 0.03949 D13 0.06674 -0.00002 0.00079 -0.00070 0.00009 0.06684 D14 -3.00426 0.00004 0.00207 0.00343 0.00552 -2.99875 D15 -3.00459 -0.00002 0.00084 -0.00068 0.00015 -3.00443 D16 0.08619 -0.00004 0.00101 -0.00144 -0.00044 0.08575 D17 0.03558 0.00001 0.00051 0.00125 0.00176 0.03734 D18 3.12636 -0.00001 0.00068 0.00048 0.00116 3.12752 D19 -0.15809 0.00002 -0.00293 -0.00090 -0.00384 -0.16192 D20 3.12031 0.00003 0.00114 0.00205 0.00320 3.12351 D21 2.92252 -0.00003 -0.00410 -0.00451 -0.00862 2.91390 D22 -0.08227 -0.00003 -0.00003 -0.00155 -0.00159 -0.08386 D23 2.93964 -0.00005 0.00382 0.00242 0.00625 2.94589 D24 -0.13560 0.00001 0.00505 0.00635 0.01143 -0.12417 D25 0.13617 -0.00001 0.00363 0.00197 0.00560 0.14177 D26 -2.88129 0.00000 0.00551 0.00365 0.00918 -2.87211 D27 3.11580 -0.00001 -0.00117 -0.00140 -0.00257 3.11324 D28 0.09834 0.00000 0.00071 0.00029 0.00101 0.09935 D29 2.37629 -0.00003 -0.00524 -0.00570 -0.01097 2.36532 D30 -1.83087 -0.00001 -0.00600 -0.00521 -0.01123 -1.84210 D31 0.24213 0.00002 -0.00457 -0.00361 -0.00818 0.23395 D32 -0.62138 -0.00003 -0.00092 -0.00267 -0.00361 -0.62499 D33 1.45465 -0.00001 -0.00168 -0.00219 -0.00387 1.45078 D34 -2.75554 0.00002 -0.00024 -0.00058 -0.00081 -2.75635 D35 -0.02952 0.00001 -0.00226 -0.00135 -0.00361 -0.03313 D36 3.13263 0.00001 -0.00133 -0.00021 -0.00155 3.13108 D37 2.97908 0.00000 -0.00413 -0.00301 -0.00714 2.97194 D38 -0.14195 0.00001 -0.00320 -0.00188 -0.00508 -0.14703 D39 -0.05163 -0.00001 0.00044 0.00241 0.00285 -0.04879 D40 2.05756 0.00003 -0.00040 0.00306 0.00266 2.06022 D41 -2.19627 -0.00003 -0.00091 0.00175 0.00084 -2.19543 D42 -3.05855 -0.00001 0.00235 0.00411 0.00645 -3.05210 D43 -0.94936 0.00003 0.00151 0.00476 0.00626 -0.94310 D44 1.07999 -0.00003 0.00100 0.00345 0.00445 1.08444 D45 -0.05429 -0.00001 0.00026 -0.00022 0.00003 -0.05426 D46 3.13945 0.00001 0.00008 0.00054 0.00062 3.14007 D47 3.06693 -0.00002 -0.00068 -0.00136 -0.00205 3.06488 D48 -0.02251 0.00000 -0.00086 -0.00060 -0.00146 -0.02397 D49 0.56218 0.00005 -0.00112 -0.00250 -0.00362 0.55856 D50 -1.63039 0.00001 -0.00083 -0.00245 -0.00328 -1.63367 D51 2.64319 0.00001 -0.00108 -0.00338 -0.00446 2.63873 D52 -1.53851 0.00000 0.00049 -0.00283 -0.00234 -1.54084 D53 2.55211 -0.00003 0.00078 -0.00278 -0.00199 2.55012 D54 0.54250 -0.00004 0.00053 -0.00371 -0.00318 0.53932 D55 2.75214 -0.00001 -0.00016 -0.00303 -0.00319 2.74895 D56 0.55957 -0.00004 0.00013 -0.00298 -0.00285 0.55672 D57 -1.45004 -0.00005 -0.00013 -0.00391 -0.00403 -1.45407 D58 -1.08052 -0.00002 0.00099 -0.00007 0.00093 -1.07959 D59 1.06436 -0.00005 0.00237 -0.00080 0.00157 1.06594 D60 -3.11217 -0.00003 0.00165 -0.00073 0.00094 -3.11122 D61 1.10184 -0.00002 0.00090 -0.00001 0.00090 1.10273 D62 -3.03647 -0.00005 0.00228 -0.00073 0.00154 -3.03493 D63 -0.92981 -0.00003 0.00156 -0.00066 0.00091 -0.92891 D64 3.13172 0.00001 0.00012 0.00015 0.00028 3.13199 D65 -1.00659 -0.00002 0.00150 -0.00057 0.00092 -1.00567 D66 1.10007 0.00000 0.00078 -0.00050 0.00029 1.10036 D67 1.21042 -0.00008 -0.00012 -0.00353 -0.00367 1.20676 D68 -2.78033 -0.00001 0.00147 -0.00278 -0.00132 -2.78165 D69 -1.00134 -0.00003 -0.00021 -0.00268 -0.00288 -1.00423 D70 1.29108 0.00003 0.00138 -0.00192 -0.00053 1.29055 D71 -3.05233 -0.00006 0.00079 -0.00236 -0.00158 -3.05391 D72 -0.75990 0.00000 0.00238 -0.00161 0.00077 -0.75913 D73 1.04253 0.00008 -0.00005 0.00321 0.00319 1.04571 D74 -1.07377 0.00005 -0.00049 0.00259 0.00210 -1.07168 D75 2.97795 0.00002 0.00021 0.00203 0.00221 2.98016 D76 -1.16279 0.00004 -0.00206 0.00226 0.00021 -1.16258 D77 3.00409 0.00001 -0.00250 0.00163 -0.00088 3.00322 D78 0.77263 -0.00002 -0.00180 0.00107 -0.00076 0.77187 D79 3.04345 0.00013 -0.00059 0.00582 0.00527 3.04872 D80 0.92715 0.00010 -0.00103 0.00520 0.00418 0.93133 D81 -1.30432 0.00008 -0.00033 0.00464 0.00429 -1.30002 D82 -2.77424 0.00002 -0.00340 -0.00683 -0.01018 -2.78442 D83 0.37170 0.00000 -0.00536 -0.01090 -0.01624 0.35546 D84 -0.66663 -0.00002 -0.00209 -0.00689 -0.00894 -0.67557 D85 2.47932 -0.00004 -0.00406 -0.01096 -0.01501 2.46431 D86 1.41906 -0.00008 -0.00316 -0.00940 -0.01253 1.40653 D87 -1.71818 -0.00010 -0.00513 -0.01347 -0.01859 -1.73677 D88 1.04395 -0.00004 0.00084 -0.00217 -0.00134 1.04261 D89 3.08297 -0.00004 0.00101 -0.00237 -0.00138 3.08159 D90 -1.07828 -0.00007 0.00026 -0.00179 -0.00155 -1.07983 D91 3.09766 -0.00001 0.00059 -0.00254 -0.00194 3.09572 D92 -1.14651 -0.00001 0.00076 -0.00275 -0.00198 -1.14849 D93 0.97542 -0.00003 0.00001 -0.00217 -0.00215 0.97328 D94 -0.90401 -0.00003 -0.00080 -0.00347 -0.00427 -0.90828 D95 1.13500 -0.00003 -0.00063 -0.00368 -0.00431 1.13069 D96 -3.02625 -0.00006 -0.00139 -0.00309 -0.00448 -3.03073 D97 1.82306 0.00003 0.00580 0.00653 0.01233 1.83539 D98 -2.31463 0.00001 0.00731 0.00676 0.01406 -2.30056 D99 -0.31416 0.00000 0.00738 0.00721 0.01457 -0.29959 D100 -0.17632 0.00004 0.00591 0.00821 0.01414 -0.16218 D101 1.96918 0.00002 0.00742 0.00845 0.01587 1.98505 D102 -2.31354 0.00001 0.00749 0.00889 0.01638 -2.29716 D103 -2.38122 0.00004 0.00743 0.00792 0.01535 -2.36586 D104 -0.23572 0.00002 0.00894 0.00815 0.01709 -0.21863 D105 1.76474 0.00001 0.00901 0.00860 0.01760 1.78234 D106 -0.86833 -0.00005 0.00005 -0.00090 -0.00085 -0.86919 D107 1.24711 -0.00003 0.00031 -0.00142 -0.00111 1.24600 D108 -3.00148 -0.00008 -0.00051 -0.00310 -0.00360 -3.00508 D109 -2.99427 -0.00002 -0.00111 -0.00071 -0.00182 -2.99610 D110 -0.87883 0.00000 -0.00085 -0.00123 -0.00208 -0.88092 D111 1.15577 -0.00005 -0.00166 -0.00291 -0.00458 1.15119 D112 1.23130 0.00004 -0.00104 0.00050 -0.00054 1.23076 D113 -2.93644 0.00006 -0.00078 -0.00002 -0.00080 -2.93724 D114 -0.90184 0.00000 -0.00159 -0.00170 -0.00329 -0.90513 D115 0.87696 0.00002 -0.00012 0.00284 0.00272 0.87968 D116 -1.41920 0.00006 -0.00122 0.00324 0.00202 -1.41718 D117 -1.24287 -0.00001 -0.00019 0.00339 0.00320 -1.23967 D118 2.74415 0.00003 -0.00129 0.00379 0.00250 2.74666 D119 3.03019 0.00005 -0.00020 0.00444 0.00423 3.03443 D120 0.73403 0.00010 -0.00130 0.00484 0.00354 0.73757 D121 2.98114 0.00004 0.00768 0.01308 0.02076 3.00190 D122 -1.18833 0.00007 0.00787 0.01368 0.02156 -1.16677 D123 0.93053 0.00008 0.00802 0.01384 0.02185 0.95238 D124 -1.02075 0.00002 0.00884 0.01240 0.02123 -0.99952 D125 1.09296 0.00004 0.00903 0.01300 0.02203 1.11499 D126 -3.07136 0.00005 0.00918 0.01315 0.02233 -3.04904 D127 -0.54741 -0.00004 -0.00647 -0.01237 -0.01883 -0.56625 D128 -2.73333 0.00010 -0.00543 -0.00979 -0.01520 -2.74853 D129 1.54044 -0.00005 -0.00520 -0.01305 -0.01825 1.52219 D130 -2.72751 -0.00003 -0.00657 -0.01141 -0.01798 -2.74550 D131 1.36976 0.00011 -0.00554 -0.00883 -0.01435 1.35541 D132 -0.63966 -0.00004 -0.00531 -0.01208 -0.01740 -0.65706 D133 1.54007 -0.00004 -0.00665 -0.01222 -0.01893 1.52114 D134 -0.64585 0.00010 -0.00562 -0.00963 -0.01529 -0.66114 D135 -2.65527 -0.00005 -0.00539 -0.01289 -0.01834 -2.67361 D136 0.28866 0.00000 -0.00789 -0.00847 -0.01637 0.27229 D137 -1.85402 -0.00009 -0.00744 -0.00815 -0.01552 -1.86954 D138 2.37375 -0.00005 -0.00850 -0.00923 -0.01773 2.35602 D139 0.72577 0.00000 0.00330 0.00793 0.01116 0.73693 D140 -2.50375 0.00004 0.00680 0.01613 0.02290 -2.48085 D141 2.87241 0.00013 0.00340 0.00844 0.01180 2.88422 D142 -0.35711 0.00017 0.00690 0.01664 0.02354 -0.33356 D143 -1.35155 0.00009 0.00125 0.00873 0.00994 -1.34161 D144 1.70211 0.00013 0.00475 0.01693 0.02168 1.72380 D145 -2.57722 0.00026 0.01958 0.04051 0.06006 -2.51715 D146 1.49529 0.00028 0.02051 0.04319 0.06374 1.55903 D147 -0.57163 0.00033 0.02153 0.04326 0.06478 -0.50685 D148 -0.07193 0.00004 0.00122 0.00235 0.00358 -0.06835 D149 3.06525 0.00005 0.00322 0.00648 0.00974 3.07498 D150 -3.12119 -0.00001 -0.00246 -0.00632 -0.00879 -3.12999 D151 0.01598 0.00001 -0.00046 -0.00219 -0.00264 0.01334 D152 0.00467 -0.00003 -0.00096 0.00105 0.00010 0.00477 D153 -3.13534 0.00005 -0.00065 -0.00147 -0.00212 -3.13746 D154 -0.93745 -0.00013 -0.00243 -0.00565 -0.00809 -0.94554 D155 1.11960 0.00001 -0.00086 -0.00209 -0.00295 1.11666 D156 -3.05912 -0.00005 -0.00167 -0.00377 -0.00544 -3.06456 D157 2.20576 -0.00005 -0.00212 -0.00823 -0.01035 2.19540 D158 -2.02037 0.00009 -0.00055 -0.00467 -0.00521 -2.02558 D159 0.08409 0.00003 -0.00136 -0.00635 -0.00771 0.07638 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.192809 0.001800 NO RMS Displacement 0.031356 0.001200 NO Predicted change in Energy=-6.862930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216332 0.317616 -0.185825 2 6 0 0.045092 0.130122 1.301193 3 8 0 1.267320 0.228456 1.921804 4 6 0 1.312711 0.033703 3.300696 5 6 0 0.968382 -1.173138 3.897209 6 6 0 1.075316 -1.319354 5.270597 7 6 0 1.688129 -0.380048 6.081810 8 6 0 2.055774 0.835294 5.479664 9 6 0 1.838113 1.041642 4.116192 10 1 0 2.119653 1.980092 3.647735 11 1 0 2.531814 1.615244 6.068725 12 6 0 2.066333 -0.787876 7.492714 13 6 0 1.647169 -2.234169 7.889395 14 6 0 1.661795 -3.234626 6.685657 15 6 0 0.620338 -2.702549 5.665550 16 6 0 -0.775174 -2.695202 6.338345 17 1 0 -1.522305 -2.278276 5.651207 18 1 0 -1.067563 -3.735415 6.541409 19 6 0 -0.757061 -1.875947 7.641755 20 7 0 0.335696 -2.220654 8.560188 21 6 0 0.071653 -3.400185 9.373553 22 1 0 -0.851271 -3.242433 9.942822 23 1 0 -0.040007 -4.349983 8.817527 24 1 0 0.887665 -3.533356 10.093142 25 1 0 -0.670988 -0.812409 7.388042 26 1 0 -1.705816 -1.992339 8.176949 27 6 0 0.588921 -3.391401 4.265493 28 6 0 1.780139 -4.353921 4.064661 29 6 0 3.046708 -3.925785 4.766991 30 6 0 2.995743 -3.439957 6.010498 31 1 0 3.909448 -3.187024 6.546269 32 1 0 3.987204 -4.097846 4.250666 33 8 0 1.984884 -4.521578 2.646958 34 6 0 2.378550 -5.752330 2.230059 35 8 0 2.557314 -6.694285 2.969428 36 6 0 2.555036 -5.766016 0.730524 37 1 0 1.643585 -5.414558 0.237083 38 1 0 3.364368 -5.085059 0.445836 39 1 0 2.794378 -6.778322 0.402688 40 1 0 1.478826 -5.329482 4.468632 41 1 0 -0.342039 -3.937745 4.093896 42 8 0 0.591702 -2.322083 3.269945 43 1 0 1.320932 -4.206430 7.076765 44 1 0 2.368668 -2.588696 8.635949 45 1 0 3.158666 -0.705128 7.579219 46 1 0 1.650721 -0.107437 8.245460 47 8 0 -0.994552 -0.037204 1.885641 48 1 0 0.755653 1.247343 -0.393793 49 1 0 0.811356 -0.505586 -0.595410 50 1 0 -0.763512 0.337549 -0.663844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508542 0.000000 3 O 2.356825 1.374288 0.000000 4 C 3.665853 2.369423 1.393317 0.000000 5 C 4.411247 3.047991 2.440503 1.389552 0.000000 6 C 5.761082 4.349542 3.694184 2.401589 1.385283 7 C 6.475815 5.080762 4.225282 2.836675 2.433004 8 C 5.979073 4.690388 3.694358 2.437744 2.778558 9 C 4.654217 3.459771 2.408820 1.398936 2.389484 10 H 4.591583 3.637644 2.602602 2.135421 3.366083 11 H 6.794461 5.578417 4.551822 3.413132 3.864567 12 C 7.975248 6.577467 5.718951 4.337737 3.779098 13 C 8.588835 7.180594 6.466912 5.129451 4.186178 14 C 7.869248 6.551924 5.902783 4.718241 3.536382 15 C 6.597212 5.234744 4.798438 3.682253 2.363739 16 C 7.254306 5.833369 5.676742 4.586229 3.363898 17 H 6.620609 5.213419 5.289060 4.348271 3.240580 18 H 7.958086 6.606076 6.519563 5.511277 4.207390 19 C 8.187199 6.698544 6.422186 5.174506 4.182430 20 N 9.107679 7.635680 7.136821 5.805079 4.820888 21 C 10.257909 8.810606 8.374080 7.086001 5.979482 22 H 10.789033 9.319622 8.992899 7.715811 6.643987 23 H 10.144582 8.750649 8.379869 7.175094 5.942956 24 H 10.997175 9.561871 9.003674 7.683873 6.630742 25 H 7.708941 6.200877 5.892385 4.621403 3.873445 26 H 8.886312 7.405845 7.273122 6.082285 5.112592 27 C 5.806020 4.635078 4.365372 3.631259 2.280420 28 C 6.506565 5.545609 5.084584 4.478099 3.287000 29 C 7.109702 6.121424 5.340321 4.564462 3.557109 30 C 7.761373 6.605252 5.758656 4.716136 3.703330 31 H 8.440539 7.310782 6.327087 5.258315 4.441073 32 H 7.307409 6.489634 5.615893 5.012489 4.218072 33 O 5.879646 5.216530 4.858351 4.650782 3.715974 34 C 6.881565 6.396175 6.090949 5.980004 5.073161 35 O 8.037573 7.461018 7.119406 6.850153 5.819669 36 C 6.581779 6.433500 6.245883 6.464201 5.799991 37 H 5.922307 5.867792 5.901141 6.259292 5.642877 38 H 6.284746 6.240780 5.899961 6.209770 5.740719 39 H 7.572648 7.489491 7.330386 7.549666 6.853030 40 H 7.426142 6.472677 6.117332 5.491396 4.226379 41 H 6.061014 4.949404 4.966412 4.374901 3.065769 42 O 4.364776 3.191877 2.962971 2.463844 1.362140 43 H 8.627419 7.334213 6.800347 5.677807 4.408484 44 H 9.534302 8.160247 7.364038 6.037959 5.140065 45 H 8.366556 7.057309 6.037807 4.717964 4.309707 46 H 8.562985 7.131432 6.344166 4.958313 4.528641 47 O 2.425513 1.204341 2.277707 2.707558 3.031478 48 H 1.094764 2.150826 2.581069 3.928419 4.931194 49 H 1.095205 2.142052 2.661407 3.965076 4.544657 50 H 1.090409 2.135002 3.289643 4.485598 5.107331 6 7 8 9 10 6 C 0.000000 7 C 1.384161 0.000000 8 C 2.376450 1.405276 0.000000 9 C 2.736570 2.430505 1.396071 0.000000 10 H 3.822390 3.417776 2.161159 1.086004 0.000000 11 H 3.371982 2.166372 1.087165 2.150030 2.482778 12 C 2.490459 1.516579 2.585955 3.847093 4.737970 13 C 2.832315 2.589750 3.923693 5.000446 5.997909 14 C 2.452472 2.917866 4.263085 4.991965 6.052428 15 C 1.508715 2.589876 3.822481 4.231129 5.314757 16 C 2.541133 3.390223 4.606084 5.072597 6.121910 17 H 2.795001 3.754408 4.746198 4.966945 5.950752 18 H 3.470482 4.366184 5.636836 6.094662 7.155328 19 C 3.047916 3.263449 4.465144 5.260880 6.252737 20 N 3.490099 3.370351 4.667667 5.713925 6.705294 21 C 4.708656 4.750767 6.085917 7.105636 8.119524 22 H 5.407371 5.435919 6.708096 7.715939 8.702257 23 H 4.796808 5.121619 6.513120 7.395912 8.453445 24 H 5.309798 5.164773 6.460167 7.586692 8.570833 25 H 2.791083 2.731046 3.713767 4.520852 5.438349 26 H 4.078540 4.302087 5.424059 6.185000 7.136400 27 C 2.353761 3.684496 4.635819 4.608106 5.619404 28 C 3.340606 4.457468 5.385737 5.396120 6.356792 29 C 3.306582 4.018300 4.915051 5.153598 6.082067 30 C 2.955072 3.328360 4.409433 5.001323 5.977216 31 H 3.625995 3.609584 4.555524 5.298804 6.189019 32 H 4.152031 4.739288 5.438449 5.572343 6.386908 33 O 4.238518 5.388742 6.060143 5.755833 6.579622 34 C 5.531235 6.646358 7.352612 7.071607 7.865569 35 O 6.031714 7.093094 7.952823 7.853463 8.711857 36 C 6.524924 7.641756 8.147447 7.636814 8.288658 37 H 6.513822 7.714214 8.167938 7.534443 8.157207 38 H 6.534417 7.530678 7.880509 7.303248 7.856069 39 H 7.513457 8.626361 9.180869 8.709557 9.364581 40 H 4.109391 5.209899 6.273717 6.390972 7.383387 41 H 3.201483 4.553086 5.518312 5.435794 6.424934 42 O 2.289532 3.588905 4.122548 3.685692 4.581055 43 H 3.414349 3.970638 5.339448 6.047705 7.118234 44 H 3.822249 3.444544 4.667306 5.821430 6.768908 45 H 3.169757 2.123768 2.827968 4.097271 4.873040 46 H 3.263379 2.181077 2.949989 4.290263 5.071168 47 O 4.169675 4.992209 4.794032 3.763410 4.107643 48 H 6.226992 6.741761 6.029726 4.642628 4.327974 49 H 5.928063 6.735708 6.344530 5.064320 5.088665 50 H 6.429946 7.213136 6.777818 5.487525 5.440615 11 12 13 14 15 11 H 0.000000 12 C 2.831855 0.000000 13 C 4.349185 1.557182 0.000000 14 C 4.965761 2.607984 1.565284 0.000000 15 C 4.739159 3.015858 2.493842 1.551889 0.000000 16 C 5.439560 3.611734 2.913084 2.520005 1.549245 17 H 5.636462 4.300089 3.880335 3.481837 2.184292 18 H 6.465949 4.406163 3.382393 2.778668 2.164013 19 C 5.047726 3.029466 2.443353 2.934451 2.546740 20 N 5.073898 2.487460 1.473129 2.510089 2.948250 21 C 6.490670 3.786880 2.458571 3.127419 3.812747 22 H 7.074667 4.532140 3.387531 4.113963 4.555455 23 H 7.053659 4.345159 2.860885 2.947036 3.617327 24 H 6.738489 3.960952 2.668564 3.507061 4.512791 25 H 4.229898 2.739431 2.765250 3.435456 2.864809 26 H 5.951199 4.018460 3.373971 3.886906 3.496071 27 C 5.665066 4.401823 3.948638 2.651948 1.560661 28 C 6.341310 4.954809 4.374885 2.852445 2.575852 29 C 5.715122 4.270500 3.817025 2.465149 2.861990 30 C 5.076778 3.177153 2.608223 1.509111 2.511037 31 H 5.018735 3.169975 2.798183 2.252474 3.439278 32 H 6.169513 5.015627 4.710563 3.475896 3.909544 33 O 7.047568 6.117885 5.729698 4.251085 3.779253 34 C 8.309031 7.241465 6.703764 5.167680 4.918849 35 O 8.868741 7.455658 6.702766 5.155729 5.191811 36 C 9.109332 8.411178 8.034152 6.532183 6.122285 37 H 9.176879 8.615630 8.286903 6.807094 6.153883 38 H 8.786586 8.355188 8.153705 6.727422 6.360147 39 H 10.130393 9.310421 8.832677 7.301795 7.002577 40 H 7.204048 5.487843 4.616376 3.055666 3.011709 41 H 6.557032 5.222441 4.611392 3.350664 2.218552 42 O 5.205742 4.728648 4.739310 3.693903 2.425798 43 H 6.031108 3.523513 2.157918 1.101615 2.178077 44 H 4.928526 2.154378 1.097084 2.172679 3.448607 45 H 2.838778 1.098873 2.172279 3.072041 3.754322 46 H 2.912409 1.096520 2.156336 3.494628 3.801609 47 O 5.715246 6.432091 6.917399 6.349790 4.898943 48 H 6.712245 8.249666 9.029226 8.427796 7.234334 49 H 7.201985 8.189775 8.699339 7.822074 6.637978 50 H 7.603891 8.706551 9.251108 8.523949 7.156707 16 17 18 19 20 16 C 0.000000 17 H 1.097356 0.000000 18 H 1.099441 1.767061 0.000000 19 C 1.539606 2.170196 2.182841 0.000000 20 N 2.528995 3.452197 2.887751 1.468490 0.000000 21 C 3.229026 4.201815 3.071032 2.451366 1.456905 22 H 3.646575 4.449478 3.443752 2.677886 2.089163 23 H 3.070035 4.063836 2.571824 2.831512 2.177480 24 H 4.191186 5.207108 4.059379 3.385474 2.092320 25 H 2.158154 2.426954 3.068880 1.096764 2.090572 26 H 2.177286 2.548491 2.474000 1.095498 2.089683 27 C 2.577239 2.759805 2.835856 3.937945 4.458607 28 C 3.801396 4.210887 3.824426 5.037196 5.181410 29 C 4.311643 4.936801 4.484643 5.189871 4.964414 30 C 3.857714 4.678819 4.108481 4.380715 3.881169 31 H 4.714956 5.579508 5.007135 4.969440 4.214434 32 H 5.385727 5.968839 5.561432 6.240543 5.952255 33 O 4.957813 5.134033 5.010213 6.282168 6.555941 34 C 6.014151 6.244195 5.876340 7.358319 7.531037 35 O 6.200624 6.583036 5.886738 7.485460 7.497037 36 C 7.208873 7.280259 7.142335 8.594635 8.876863 37 H 7.104272 7.012265 7.065010 8.550674 9.010309 38 H 7.587416 7.671603 7.656341 8.891897 9.122520 39 H 8.040248 8.150528 7.864970 9.436635 9.662414 40 H 3.939007 4.440172 3.649869 5.195653 5.264256 41 H 2.601744 2.563607 2.560789 4.124386 4.832752 42 O 3.379740 3.184549 3.931048 4.596838 5.297405 43 H 2.687514 3.719407 2.492663 3.173078 2.667309 44 H 3.895391 4.913728 4.184465 3.356579 2.067407 45 H 4.579876 5.301275 5.302896 4.087499 3.350863 46 H 4.027230 4.637972 4.843045 3.047869 2.508791 47 O 5.190342 4.413662 5.946282 6.047332 7.147488 48 H 7.950394 7.359422 8.732068 8.752901 9.611303 49 H 7.442342 6.899901 8.055825 8.496394 9.326988 50 H 7.630751 6.877366 8.282340 8.595497 9.635114 21 22 23 24 25 21 C 0.000000 22 H 1.095784 0.000000 23 H 1.106233 1.775136 0.000000 24 H 1.096092 1.769501 1.776133 0.000000 25 H 3.345198 3.530498 3.867298 4.141318 0.000000 26 H 2.563843 2.326219 2.956983 3.573889 1.756553 27 C 5.134191 5.859046 4.694192 5.837028 4.241330 28 C 5.657992 6.535481 5.089468 6.149180 5.440146 29 C 5.508868 6.515401 5.110244 5.760499 5.512194 30 C 4.456683 5.504699 4.233596 4.595726 4.716625 31 H 4.771546 5.848427 4.702051 4.672412 5.227598 32 H 6.485541 7.519523 6.094114 6.637794 6.506610 33 O 7.082730 7.931559 6.496580 7.591188 6.579474 34 C 7.866630 8.730295 7.156167 8.305098 7.765777 35 O 7.618558 8.494820 6.814843 7.970351 8.033838 36 C 9.298726 10.140900 8.610402 9.768496 8.903258 37 H 9.487031 10.253965 8.808621 10.062416 8.813242 38 H 9.663586 10.552707 9.067266 10.080295 9.095816 39 H 9.965011 10.807748 9.205437 10.395684 9.818148 40 H 5.455325 6.304910 4.709475 5.933856 5.792116 41 H 5.323053 5.912083 4.751195 6.137317 4.552728 42 O 6.219870 6.888868 5.940294 6.936194 4.564233 43 H 2.736049 3.723176 2.214275 3.120781 3.947659 44 H 2.545359 3.536001 2.989451 2.282359 3.735234 45 H 4.473546 5.301333 5.004986 4.413177 3.835923 46 H 3.822072 4.355365 4.602719 3.966498 2.573419 47 O 8.277394 8.672496 8.219626 9.117504 5.566152 48 H 10.838284 11.383580 10.807939 11.525984 8.175258 49 H 10.407021 11.014037 10.203313 11.109382 8.125700 50 H 10.743253 11.194880 10.601547 11.550889 8.134115 26 27 28 29 30 26 H 0.000000 27 C 4.745806 0.000000 28 C 5.885564 1.544597 0.000000 29 C 6.160561 2.564719 1.510220 0.000000 30 C 5.375292 2.973246 2.469677 1.336015 0.000000 31 H 5.968047 4.033561 3.471885 2.110904 1.088983 32 H 7.229062 3.470967 2.229643 1.086614 2.124340 33 O 7.113306 2.417782 1.442190 2.444787 3.674934 34 C 8.135421 3.594405 2.383151 3.196674 4.474339 35 O 8.209802 4.057511 2.698303 3.336965 4.475598 36 C 9.372553 4.690460 3.702830 4.463324 5.786441 37 H 9.272083 4.629640 3.974160 4.970439 6.249775 38 H 9.748938 5.016110 4.017491 4.485221 5.814439 39 H 10.178236 5.590754 4.507376 5.219940 6.529376 40 H 5.918622 2.142278 1.098045 2.125474 2.872054 41 H 4.723961 1.092989 2.162799 3.454969 3.880972 42 O 5.428260 1.461014 2.484415 3.292425 3.813094 43 H 3.908172 3.017178 3.050475 2.896916 2.128238 44 H 4.143398 4.786723 4.935490 4.149263 2.830347 45 H 5.067286 4.980003 5.250347 4.277124 3.157011 46 H 3.850181 5.268014 5.960575 5.350542 4.232000 47 O 6.626386 4.407007 5.575041 6.305158 6.672003 48 H 9.487464 6.576829 7.231980 7.657928 8.246437 49 H 9.246668 5.657366 6.120824 6.741654 7.551166 50 H 9.191079 6.327124 7.130133 7.885921 8.540982 31 32 33 34 35 31 H 0.000000 32 H 2.470918 0.000000 33 O 4.548583 2.600137 0.000000 34 C 5.249201 3.067236 1.357766 0.000000 35 O 5.188732 3.229188 2.269871 1.210744 0.000000 36 C 6.504500 4.150337 2.355083 1.509947 2.423712 37 H 7.064125 4.830644 2.592565 2.150864 3.152508 38 H 6.412092 3.979855 2.658086 2.144887 3.099912 39 H 7.203081 4.838875 3.284039 2.136552 2.579033 40 H 3.848978 2.802927 2.056040 2.449390 2.296396 41 H 4.965165 4.335038 2.801618 3.764069 4.155621 42 O 4.742348 3.955323 2.677097 4.005095 4.803133 43 H 2.832143 3.886854 4.490361 5.196049 4.958657 44 H 2.664351 4.912016 6.304866 7.144515 7.000065 45 H 2.791141 4.824549 6.345885 7.395698 7.581675 46 H 4.180066 6.110719 7.137194 8.281280 8.487932 47 O 7.462710 6.848360 5.437486 6.645232 7.622799 48 H 8.818984 7.783634 6.636085 7.649432 8.810600 49 H 8.233582 6.817242 5.293233 6.161794 7.352308 50 H 9.286813 8.148277 6.490470 7.438673 8.583428 36 37 38 39 40 36 C 0.000000 37 H 1.094418 0.000000 38 H 1.095338 1.764438 0.000000 39 H 1.090653 1.792094 1.787145 0.000000 40 H 3.914364 4.235610 4.449483 4.512395 0.000000 41 H 4.800822 4.582432 5.325610 5.615247 2.322264 42 O 4.707867 4.457365 4.826728 5.738554 3.356827 43 H 6.650571 6.953052 6.994057 7.302669 2.844035 44 H 8.522080 8.891130 8.619814 9.247744 5.066583 45 H 8.537071 8.853313 8.373247 9.408452 5.820848 46 H 9.450479 9.607272 9.409965 10.359426 6.446994 47 O 6.837628 6.212362 6.823054 7.873868 6.387303 48 H 7.327282 6.750359 6.899977 8.318778 8.211016 49 H 5.698302 5.048134 5.345432 6.654006 7.025669 50 H 7.085939 6.300200 6.904742 8.026935 7.967787 41 42 43 44 45 41 H 0.000000 42 O 2.039884 0.000000 43 H 3.425664 4.309805 0.000000 44 H 5.458765 5.658859 2.479086 0.000000 45 H 5.903577 5.270075 3.986081 2.299696 0.000000 46 H 5.989811 5.548146 4.275085 2.612389 1.753570 47 O 4.529501 3.106955 7.049232 7.961659 7.078995 48 H 6.944739 5.117681 9.266737 9.942497 8.553101 49 H 5.924494 4.276550 8.533358 9.590754 8.507305 50 H 6.410293 4.938111 9.214645 10.240098 9.187967 46 47 48 49 50 46 H 0.000000 47 O 6.888374 0.000000 48 H 8.790521 3.147872 0.000000 49 H 8.889547 3.104240 1.765364 0.000000 50 H 9.241332 2.587217 1.791232 1.787671 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.742542 -2.695049 -0.570328 2 6 0 -3.243859 -2.573677 -0.692467 3 8 0 -2.696110 -2.359944 0.549692 4 6 0 -1.317405 -2.174549 0.628002 5 6 0 -0.671279 -1.103681 0.022512 6 6 0 0.697194 -0.949247 0.172310 7 6 0 1.447826 -1.707167 1.054360 8 6 0 0.794539 -2.780175 1.684177 9 6 0 -0.559336 -3.021366 1.443634 10 1 0 -1.067143 -3.850478 1.927483 11 1 0 1.335315 -3.417087 2.379758 12 6 0 2.845188 -1.230413 1.400909 13 6 0 3.302310 0.054586 0.649488 14 6 0 2.126022 1.037536 0.332833 15 6 0 1.152980 0.265573 -0.597555 16 6 0 1.903190 -0.108523 -1.900398 17 1 0 1.248816 -0.696816 -2.556064 18 1 0 2.149370 0.818889 -2.437120 19 6 0 3.181805 -0.909014 -1.592594 20 7 0 4.045610 -0.303773 -0.570837 21 6 0 4.902919 0.759144 -1.078580 22 1 0 5.519181 0.362719 -1.893326 23 1 0 4.378915 1.653784 -1.464312 24 1 0 5.578427 1.090724 -0.281609 25 1 0 2.896135 -1.911643 -1.251979 26 1 0 3.772627 -1.046891 -2.504753 27 6 0 -0.224724 0.937662 -0.890625 28 6 0 -0.467562 2.176914 -0.001208 29 6 0 0.150687 2.082603 1.373433 30 6 0 1.382068 1.587051 1.525302 31 1 0 1.858577 1.572739 2.504393 32 1 0 -0.413355 2.496829 2.204699 33 8 0 -1.889749 2.406572 0.066281 34 6 0 -2.296181 3.701521 0.104313 35 8 0 -1.543924 4.649902 0.080141 36 6 0 -3.802437 3.775995 0.179074 37 1 0 -4.252499 3.206537 -0.640019 38 1 0 -4.149996 3.329853 1.117117 39 1 0 -4.116917 4.819163 0.129823 40 1 0 -0.022036 3.037457 -0.517615 41 1 0 -0.329180 1.227170 -1.939386 42 8 0 -1.246232 -0.084252 -0.674349 43 1 0 2.560849 1.884381 -0.221543 44 1 0 4.015816 0.575359 1.300101 45 1 0 2.867615 -1.029522 2.481030 46 1 0 3.602330 -2.002885 1.220964 47 8 0 -2.597417 -2.686306 -1.702350 48 1 0 -5.004713 -3.451978 0.175885 49 1 0 -5.163630 -1.741978 -0.232964 50 1 0 -5.164747 -2.962020 -1.539587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301087 0.1842343 0.1219395 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2657.8719224686 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.09D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003896 -0.000751 0.002068 Ang= -0.51 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) = -1244.93932957 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037602 -0.001609855 -0.000436094 2 6 -0.000386338 0.005276121 0.000193923 3 8 -0.000076638 -0.001184445 0.000003024 4 6 0.000309204 -0.000109783 -0.000247249 5 6 0.000115513 0.000334811 0.000482919 6 6 0.000085670 -0.000408359 -0.000205326 7 6 0.000048533 -0.000005012 0.000575578 8 6 0.000394059 0.000289185 0.000685621 9 6 -0.000091450 0.000697070 -0.000778566 10 1 0.000013800 -0.000026307 0.000000666 11 1 0.000018154 0.000026148 -0.000128374 12 6 0.000290932 -0.000045095 -0.000147046 13 6 0.000527117 -0.000294167 -0.000158490 14 6 -0.000368421 -0.000217800 0.000210752 15 6 0.000064859 -0.000225910 0.000153375 16 6 -0.000022957 -0.000276951 -0.000106508 17 1 0.000084107 -0.000022079 -0.000027900 18 1 -0.000068177 0.000126337 -0.000000966 19 6 -0.000165524 0.000211927 -0.000127170 20 7 -0.000394412 0.000149883 0.000216278 21 6 -0.000072662 -0.000445175 0.000231232 22 1 0.000046367 0.000052466 -0.000065333 23 1 -0.000008267 0.000200782 0.000060871 24 1 0.000019793 0.000033404 -0.000094103 25 1 0.000046379 -0.000135993 0.000004552 26 1 0.000087568 0.000007463 0.000069375 27 6 -0.000345662 0.000296576 -0.000035285 28 6 -0.000013145 -0.000407906 -0.000326016 29 6 0.000018810 0.000300426 0.000017053 30 6 0.000306935 0.000243658 -0.000150926 31 1 -0.000092102 -0.000066015 -0.000024592 32 1 -0.000031413 0.000005217 -0.000042747 33 8 0.000634499 0.000101978 0.000897128 34 6 -0.000915487 0.000224486 -0.000488720 35 8 0.000242691 -0.000467652 0.000164705 36 6 0.000400097 -0.000392177 -0.000249108 37 1 0.000052245 0.000096276 0.000143601 38 1 -0.000120109 0.000078297 -0.000075184 39 1 0.000013588 0.000092969 0.000006398 40 1 -0.000070196 0.000301166 0.000109967 41 1 0.000113128 -0.000140940 -0.000048412 42 8 -0.000487257 -0.000813056 -0.000160268 43 1 -0.000076520 0.000213440 -0.000071923 44 1 0.000033150 0.000179433 -0.000050255 45 1 -0.000228080 -0.000011065 0.000092716 46 1 -0.000080792 -0.000034390 0.000090648 47 8 0.000098449 -0.001894375 -0.000195626 48 1 -0.000034447 -0.000220881 0.000384635 49 1 0.000052777 0.000077333 -0.000378371 50 1 -0.000005969 -0.000161463 0.000025540 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276121 RMS 0.000552678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238596 RMS 0.000231996 Search for a local minimum. Step number 7 out of a maximum of 300 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= -1.49D-06 DEPred=-6.86D-05 R= 2.17D-02 Trust test= 2.17D-02 RLast= 1.74D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 -1 1 1 0 Eigenvalues --- 0.00115 0.00524 0.00536 0.00579 0.00741 Eigenvalues --- 0.00804 0.01012 0.01145 0.01250 0.01318 Eigenvalues --- 0.01417 0.01762 0.01869 0.02097 0.02135 Eigenvalues --- 0.02197 0.02216 0.02378 0.02454 0.02670 Eigenvalues --- 0.02781 0.02788 0.02809 0.02823 0.03078 Eigenvalues --- 0.03401 0.03531 0.03907 0.03961 0.04236 Eigenvalues --- 0.04289 0.04396 0.04758 0.04853 0.04961 Eigenvalues --- 0.05022 0.05422 0.05585 0.05648 0.05823 Eigenvalues --- 0.06126 0.06587 0.06714 0.06854 0.07052 Eigenvalues --- 0.07186 0.07326 0.07378 0.07412 0.07635 Eigenvalues --- 0.07906 0.07996 0.08028 0.08610 0.09427 Eigenvalues --- 0.09629 0.09794 0.10414 0.11091 0.12349 Eigenvalues --- 0.14111 0.14921 0.15667 0.15741 0.15975 Eigenvalues --- 0.15987 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16025 0.16186 0.16478 Eigenvalues --- 0.16708 0.17104 0.17875 0.19553 0.21716 Eigenvalues --- 0.22519 0.22729 0.23581 0.23920 0.24388 Eigenvalues --- 0.24875 0.24920 0.24982 0.24993 0.25041 Eigenvalues --- 0.25334 0.25794 0.26623 0.26942 0.27449 Eigenvalues --- 0.27846 0.29079 0.29317 0.29685 0.30492 Eigenvalues --- 0.30642 0.30853 0.31309 0.31742 0.31804 Eigenvalues --- 0.31928 0.31962 0.31976 0.32043 0.32055 Eigenvalues --- 0.32103 0.32120 0.32143 0.32150 0.32162 Eigenvalues --- 0.32196 0.32211 0.32240 0.32280 0.32392 Eigenvalues --- 0.32591 0.32933 0.33326 0.33342 0.33406 Eigenvalues --- 0.33527 0.34699 0.35597 0.37209 0.38116 Eigenvalues --- 0.41592 0.45915 0.47770 0.50229 0.51752 Eigenvalues --- 0.51871 0.53429 0.53559 0.54951 0.55220 Eigenvalues --- 0.56152 0.62348 0.98855 0.99498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.03082379D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35233 1.21595 -0.44596 -0.03508 -0.08724 Iteration 1 RMS(Cart)= 0.01025702 RMS(Int)= 0.00007066 Iteration 2 RMS(Cart)= 0.00010762 RMS(Int)= 0.00002624 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85073 0.00016 0.00020 -0.00008 0.00012 2.85085 R2 2.06880 -0.00027 0.00044 -0.00070 -0.00027 2.06854 R3 2.06964 0.00011 0.00053 -0.00050 0.00003 2.06967 R4 2.06058 -0.00001 0.00016 -0.00017 -0.00001 2.06056 R5 2.59703 0.00026 0.00037 -0.00020 0.00017 2.59720 R6 2.27588 0.00008 -0.00013 0.00015 0.00002 2.27590 R7 2.63299 0.00043 0.00007 0.00036 0.00043 2.63342 R8 2.62587 0.00079 -0.00027 0.00067 0.00040 2.62627 R9 2.64361 0.00042 0.00040 -0.00031 0.00011 2.64371 R10 2.61781 0.00021 0.00066 -0.00037 0.00033 2.61813 R11 2.57407 0.00078 -0.00074 0.00039 -0.00030 2.57377 R12 2.61569 0.00056 0.00066 -0.00049 0.00016 2.61585 R13 2.85106 0.00036 -0.00032 0.00027 -0.00008 2.85098 R14 2.65559 0.00071 0.00047 -0.00021 0.00027 2.65585 R15 2.86592 0.00007 -0.00112 0.00139 0.00030 2.86622 R16 2.63819 0.00096 0.00024 -0.00007 0.00020 2.63839 R17 2.05444 -0.00004 0.00040 -0.00046 -0.00007 2.05438 R18 2.05225 -0.00002 0.00035 -0.00039 -0.00004 2.05221 R19 2.94265 0.00004 -0.00011 -0.00001 -0.00010 2.94255 R20 2.07657 -0.00022 0.00035 -0.00053 -0.00017 2.07640 R21 2.07212 0.00007 0.00052 -0.00057 -0.00004 2.07208 R22 2.95796 -0.00011 0.00047 -0.00032 0.00014 2.95810 R23 2.78381 0.00047 0.00005 -0.00009 -0.00004 2.78377 R24 2.07319 -0.00007 0.00038 -0.00044 -0.00006 2.07312 R25 2.93264 -0.00005 -0.00049 0.00098 0.00047 2.93311 R26 2.85181 0.00017 -0.00164 0.00175 0.00011 2.85192 R27 2.08175 -0.00019 0.00045 -0.00059 -0.00014 2.08162 R28 2.92765 0.00001 0.00043 -0.00044 -0.00001 2.92764 R29 2.94922 0.00004 -0.00019 0.00052 0.00025 2.94947 R30 2.07370 -0.00005 0.00056 -0.00064 -0.00008 2.07362 R31 2.07764 -0.00010 -0.00005 0.00001 -0.00004 2.07760 R32 2.90943 0.00012 -0.00009 0.00009 0.00000 2.90943 R33 2.77504 0.00009 0.00060 -0.00083 -0.00023 2.77481 R34 2.07258 -0.00013 0.00022 -0.00027 -0.00005 2.07253 R35 2.07019 -0.00004 0.00017 -0.00025 -0.00008 2.07011 R36 2.75315 0.00022 0.00000 -0.00022 -0.00022 2.75293 R37 2.07073 -0.00007 0.00029 -0.00041 -0.00012 2.07061 R38 2.09048 -0.00019 0.00058 -0.00060 -0.00002 2.09046 R39 2.07131 -0.00005 0.00016 -0.00015 0.00001 2.07133 R40 2.91886 0.00021 -0.00003 -0.00084 -0.00088 2.91799 R41 2.06545 -0.00002 0.00053 -0.00057 -0.00004 2.06541 R42 2.76092 -0.00010 0.00055 -0.00001 0.00052 2.76144 R43 2.85390 0.00004 -0.00073 0.00068 -0.00005 2.85386 R44 2.72534 -0.00029 0.00148 -0.00121 0.00028 2.72562 R45 2.07500 -0.00021 0.00035 -0.00070 -0.00035 2.07466 R46 2.52470 -0.00010 0.00022 -0.00026 -0.00002 2.52468 R47 2.05340 -0.00001 0.00025 -0.00022 0.00003 2.05343 R48 2.05788 -0.00011 0.00039 -0.00051 -0.00013 2.05775 R49 2.56581 0.00037 0.00027 0.00030 0.00057 2.56637 R50 2.28797 0.00049 -0.00034 0.00036 0.00002 2.28799 R51 2.85339 0.00023 0.00057 -0.00053 0.00005 2.85343 R52 2.06815 -0.00007 0.00060 -0.00074 -0.00013 2.06802 R53 2.06989 -0.00002 0.00058 -0.00069 -0.00011 2.06978 R54 2.06104 -0.00009 -0.00024 0.00023 -0.00001 2.06103 A1 1.92701 -0.00060 -0.00116 0.00048 -0.00069 1.92632 A2 1.91441 0.00064 0.00077 -0.00007 0.00070 1.91512 A3 1.90964 -0.00005 0.00007 0.00001 0.00009 1.90973 A4 1.87511 -0.00006 -0.00053 0.00051 -0.00002 1.87509 A5 1.92184 0.00027 0.00047 -0.00019 0.00028 1.92213 A6 1.91559 -0.00019 0.00038 -0.00075 -0.00037 1.91522 A7 1.91272 0.00029 -0.00006 0.00045 0.00042 1.91314 A8 2.20635 -0.00015 0.00080 -0.00084 -0.00001 2.20633 A9 2.16340 -0.00007 -0.00028 0.00056 0.00031 2.16371 A10 2.05543 0.00087 -0.00122 0.00223 0.00101 2.05644 A11 2.13906 0.00026 0.00026 -0.00007 0.00019 2.13924 A12 2.08109 -0.00022 -0.00060 0.00026 -0.00035 2.08074 A13 2.05848 -0.00004 0.00018 -0.00005 0.00011 2.05860 A14 2.09225 0.00018 0.00022 -0.00025 -0.00005 2.09220 A15 2.21857 0.00008 -0.00043 0.00024 -0.00015 2.21842 A16 1.97019 -0.00026 0.00032 -0.00015 0.00015 1.97034 A17 2.14550 -0.00002 -0.00054 0.00027 -0.00027 2.14523 A18 1.91030 0.00005 -0.00016 0.00044 0.00020 1.91051 A19 2.21711 -0.00003 0.00059 -0.00075 -0.00017 2.21693 A20 2.03935 -0.00001 0.00011 0.00010 0.00017 2.03952 A21 2.06366 -0.00017 0.00009 -0.00001 0.00008 2.06374 A22 2.17239 0.00018 -0.00024 -0.00013 -0.00035 2.17204 A23 2.10079 0.00000 0.00004 -0.00006 -0.00002 2.10076 A24 2.09768 0.00012 0.00003 -0.00013 -0.00010 2.09758 A25 2.08450 -0.00012 -0.00006 0.00018 0.00012 2.08462 A26 2.11927 -0.00011 -0.00016 0.00004 -0.00011 2.11916 A27 2.05841 0.00006 -0.00022 0.00020 -0.00002 2.05838 A28 2.10434 0.00005 0.00041 -0.00027 0.00013 2.10448 A29 2.00383 0.00011 -0.00051 0.00067 0.00017 2.00400 A30 1.87641 0.00003 -0.00084 0.00070 -0.00014 1.87627 A31 1.95763 0.00002 0.00123 -0.00105 0.00018 1.95781 A32 1.89385 -0.00007 -0.00018 0.00021 0.00003 1.89388 A33 1.87491 -0.00011 -0.00005 -0.00017 -0.00022 1.87469 A34 1.85043 0.00001 0.00038 -0.00041 -0.00003 1.85040 A35 1.97710 0.00007 0.00101 -0.00119 -0.00019 1.97692 A36 1.92529 0.00000 -0.00036 0.00045 0.00010 1.92539 A37 1.87178 -0.00012 0.00014 -0.00023 -0.00009 1.87170 A38 1.94374 -0.00007 -0.00053 0.00041 -0.00012 1.94362 A39 1.88664 0.00007 -0.00010 0.00006 -0.00004 1.88660 A40 1.85312 0.00004 -0.00020 0.00059 0.00038 1.85350 A41 1.85469 0.00011 0.00013 0.00002 0.00014 1.85482 A42 2.02559 -0.00010 0.00008 0.00014 0.00023 2.02582 A43 1.86285 -0.00003 -0.00211 0.00223 0.00013 1.86298 A44 1.92385 -0.00002 0.00110 -0.00153 -0.00045 1.92339 A45 1.90517 -0.00006 -0.00016 -0.00027 -0.00044 1.90473 A46 1.88843 0.00010 0.00085 -0.00049 0.00036 1.88879 A47 1.85879 -0.00004 0.00048 -0.00094 -0.00043 1.85836 A48 1.96165 0.00003 0.00040 0.00051 0.00092 1.96257 A49 1.74761 0.00004 0.00044 -0.00011 0.00027 1.74788 A50 1.89722 0.00003 -0.00127 0.00101 -0.00027 1.89696 A51 2.03965 0.00005 0.00042 -0.00109 -0.00067 2.03898 A52 1.95362 -0.00009 -0.00020 0.00048 0.00028 1.95390 A53 1.92107 -0.00008 0.00065 -0.00069 -0.00004 1.92103 A54 1.89154 0.00009 -0.00150 0.00172 0.00023 1.89177 A55 1.93861 0.00000 0.00016 -0.00015 0.00000 1.93861 A56 1.86926 -0.00001 0.00069 -0.00070 0.00000 1.86926 A57 1.91341 0.00005 0.00009 -0.00022 -0.00012 1.91329 A58 1.92860 -0.00004 -0.00008 0.00002 -0.00006 1.92855 A59 1.99690 -0.00001 -0.00007 0.00008 0.00000 1.99690 A60 1.89767 0.00000 0.00014 -0.00031 -0.00018 1.89749 A61 1.92502 0.00006 -0.00062 0.00071 0.00010 1.92512 A62 1.89010 0.00000 0.00037 -0.00046 -0.00009 1.89001 A63 1.89017 -0.00007 -0.00052 0.00063 0.00011 1.89028 A64 1.85877 0.00002 0.00080 -0.00074 0.00006 1.85883 A65 1.96042 -0.00006 0.00101 -0.00115 -0.00015 1.96027 A66 1.99121 0.00006 0.00054 -0.00039 0.00013 1.99134 A67 1.98706 0.00000 -0.00032 0.00111 0.00079 1.98785 A68 1.90300 -0.00007 -0.00001 0.00005 0.00004 1.90304 A69 2.01840 -0.00004 -0.00018 0.00031 0.00013 2.01854 A70 1.90705 -0.00006 0.00025 -0.00032 -0.00007 1.90699 A71 1.87519 0.00004 -0.00013 0.00005 -0.00007 1.87511 A72 1.87912 0.00009 0.00017 -0.00013 0.00004 1.87916 A73 1.87634 0.00005 -0.00009 0.00001 -0.00008 1.87626 A74 1.95645 -0.00012 0.00024 -0.00052 -0.00031 1.95614 A75 1.95910 0.00008 0.00012 -0.00040 -0.00026 1.95884 A76 1.86314 0.00008 0.00016 0.00024 0.00031 1.86345 A77 1.90179 -0.00003 0.00060 -0.00017 0.00044 1.90223 A78 1.94552 0.00004 -0.00092 0.00033 -0.00050 1.94502 A79 1.83433 -0.00005 -0.00029 0.00060 0.00034 1.83466 A80 1.99288 0.00001 0.00112 -0.00216 -0.00112 1.99176 A81 1.88572 0.00008 -0.00149 0.00253 0.00108 1.88680 A82 1.86939 -0.00017 0.00120 -0.00102 0.00018 1.86957 A83 1.95093 -0.00018 0.00075 -0.00228 -0.00153 1.94941 A84 1.88695 0.00013 0.00005 0.00073 0.00081 1.88776 A85 1.87269 0.00014 -0.00176 0.00253 0.00075 1.87344 A86 2.09896 0.00001 0.00009 -0.00061 -0.00052 2.09844 A87 2.04882 -0.00005 -0.00070 0.00083 0.00012 2.04894 A88 2.13278 0.00004 0.00040 0.00010 0.00049 2.13327 A89 2.09394 -0.00004 0.00080 -0.00156 -0.00077 2.09317 A90 2.08282 0.00001 -0.00110 0.00166 0.00056 2.08338 A91 2.10642 0.00003 0.00031 -0.00010 0.00021 2.10663 A92 2.03574 0.00124 -0.00291 0.00499 0.00208 2.03782 A93 2.16581 0.00024 -0.00129 0.00239 0.00093 2.16674 A94 1.92520 -0.00001 -0.00005 -0.00021 -0.00042 1.92478 A95 2.19217 -0.00022 0.00184 -0.00218 -0.00052 2.19166 A96 1.92571 -0.00023 -0.00085 0.00052 -0.00034 1.92537 A97 1.91648 0.00011 -0.00035 0.00046 0.00010 1.91658 A98 1.90983 0.00011 0.00016 0.00021 0.00037 1.91020 A99 1.87395 -0.00008 -0.00069 0.00061 -0.00009 1.87386 A100 1.92336 0.00009 0.00105 -0.00112 -0.00007 1.92329 A101 1.91426 -0.00001 0.00070 -0.00068 0.00001 1.91428 A102 1.87978 0.00008 0.00007 0.00040 0.00031 1.88008 D1 -0.92694 -0.00099 -0.02043 0.00266 -0.01776 -0.94470 D2 2.17492 0.00091 0.01361 0.00738 0.02099 2.19591 D3 1.13621 -0.00104 -0.02131 0.00354 -0.01777 1.11843 D4 -2.04512 0.00087 0.01272 0.00826 0.02098 -2.02414 D5 -3.04479 -0.00091 -0.02032 0.00258 -0.01773 -3.06252 D6 0.05707 0.00100 0.01371 0.00731 0.02102 0.07809 D7 -3.10263 0.00112 0.01393 0.00673 0.02067 -3.08196 D8 0.07751 -0.00073 -0.01909 0.00218 -0.01692 0.06059 D9 1.09834 0.00001 -0.00072 0.00176 0.00104 1.09938 D10 -2.14790 0.00001 -0.00282 0.00331 0.00048 -2.14742 D11 3.10507 -0.00002 -0.00063 0.00082 0.00019 3.10525 D12 0.03949 -0.00003 -0.00243 0.00366 0.00123 0.04072 D13 0.06684 -0.00001 0.00148 -0.00072 0.00076 0.06760 D14 -2.99875 -0.00002 -0.00032 0.00212 0.00181 -2.99693 D15 -3.00443 0.00001 0.00134 -0.00075 0.00059 -3.00384 D16 0.08575 -0.00003 0.00212 -0.00159 0.00053 0.08629 D17 0.03734 0.00003 -0.00066 0.00072 0.00006 0.03740 D18 3.12752 -0.00001 0.00012 -0.00011 0.00000 3.12753 D19 -0.16192 0.00001 -0.00202 0.00065 -0.00136 -0.16329 D20 3.12351 -0.00004 -0.00064 0.00095 0.00032 3.12383 D21 2.91390 0.00003 -0.00048 -0.00179 -0.00228 2.91161 D22 -0.08386 -0.00002 0.00090 -0.00149 -0.00060 -0.08446 D23 2.94589 0.00002 0.00169 0.00020 0.00190 2.94779 D24 -0.12417 0.00000 -0.00002 0.00288 0.00289 -0.12128 D25 0.14177 -0.00004 0.00161 -0.00052 0.00108 0.14285 D26 -2.87211 -0.00005 0.00207 -0.00015 0.00193 -2.87018 D27 3.11324 0.00002 -0.00012 -0.00076 -0.00088 3.11236 D28 0.09935 0.00001 0.00035 -0.00038 -0.00003 0.09932 D29 2.36532 0.00009 -0.00037 -0.00214 -0.00254 2.36278 D30 -1.84210 0.00011 -0.00139 -0.00121 -0.00262 -1.84472 D31 0.23395 0.00004 -0.00124 -0.00050 -0.00175 0.23221 D32 -0.62499 0.00004 0.00118 -0.00193 -0.00077 -0.62575 D33 1.45078 0.00006 0.00016 -0.00101 -0.00084 1.44993 D34 -2.75635 -0.00002 0.00031 -0.00030 0.00003 -2.75632 D35 -0.03313 0.00005 -0.00078 0.00055 -0.00024 -0.03337 D36 3.13108 0.00004 -0.00095 0.00063 -0.00033 3.13075 D37 2.97194 0.00003 -0.00127 0.00016 -0.00110 2.97083 D38 -0.14703 0.00002 -0.00144 0.00024 -0.00120 -0.14823 D39 -0.04879 0.00000 -0.00135 0.00238 0.00103 -0.04775 D40 2.06022 0.00001 -0.00252 0.00359 0.00107 2.06129 D41 -2.19543 0.00005 -0.00189 0.00294 0.00105 -2.19437 D42 -3.05210 0.00001 -0.00085 0.00277 0.00191 -3.05019 D43 -0.94310 0.00001 -0.00202 0.00397 0.00195 -0.94115 D44 1.08444 0.00006 -0.00139 0.00333 0.00193 1.08637 D45 -0.05426 -0.00004 0.00034 -0.00066 -0.00033 -0.05459 D46 3.14007 -0.00001 -0.00044 0.00018 -0.00026 3.13981 D47 3.06488 -0.00002 0.00051 -0.00074 -0.00024 3.06464 D48 -0.02397 0.00001 -0.00027 0.00010 -0.00017 -0.02414 D49 0.55856 -0.00003 0.00088 -0.00202 -0.00114 0.55742 D50 -1.63367 0.00001 0.00110 -0.00201 -0.00091 -1.63458 D51 2.63873 0.00002 0.00144 -0.00281 -0.00137 2.63736 D52 -1.54084 -0.00009 0.00242 -0.00351 -0.00109 -1.54194 D53 2.55012 -0.00005 0.00264 -0.00350 -0.00086 2.54925 D54 0.53932 -0.00004 0.00299 -0.00430 -0.00132 0.53801 D55 2.74895 -0.00002 0.00210 -0.00305 -0.00096 2.74799 D56 0.55672 0.00002 0.00231 -0.00304 -0.00073 0.55599 D57 -1.45407 0.00004 0.00266 -0.00384 -0.00118 -1.45525 D58 -1.07959 -0.00003 0.00077 -0.00064 0.00014 -1.07945 D59 1.06594 -0.00003 0.00233 -0.00252 -0.00019 1.06574 D60 -3.11122 0.00000 0.00191 -0.00140 0.00052 -3.11071 D61 1.10273 -0.00003 0.00066 -0.00064 0.00002 1.10275 D62 -3.03493 -0.00003 0.00222 -0.00252 -0.00031 -3.03524 D63 -0.92891 0.00000 0.00180 -0.00140 0.00040 -0.92850 D64 3.13199 0.00003 0.00005 0.00033 0.00039 3.13239 D65 -1.00567 0.00002 0.00161 -0.00155 0.00006 -1.00561 D66 1.10036 0.00006 0.00119 -0.00042 0.00077 1.10113 D67 1.20676 0.00007 0.00252 -0.00305 -0.00054 1.20622 D68 -2.78165 0.00007 0.00351 -0.00292 0.00058 -2.78107 D69 -1.00423 0.00003 0.00187 -0.00215 -0.00028 -1.00450 D70 1.29055 0.00003 0.00285 -0.00201 0.00084 1.29139 D71 -3.05391 -0.00004 0.00239 -0.00278 -0.00039 -3.05430 D72 -0.75913 -0.00004 0.00338 -0.00264 0.00073 -0.75840 D73 1.04571 -0.00002 -0.00228 0.00312 0.00085 1.04657 D74 -1.07168 -0.00004 -0.00234 0.00249 0.00015 -1.07153 D75 2.98016 0.00002 -0.00122 0.00181 0.00056 2.98072 D76 -1.16258 0.00004 -0.00316 0.00390 0.00076 -1.16181 D77 3.00322 0.00002 -0.00321 0.00328 0.00006 3.00328 D78 0.77187 0.00008 -0.00210 0.00260 0.00047 0.77234 D79 3.04872 -0.00003 -0.00476 0.00559 0.00086 3.04958 D80 0.93133 -0.00005 -0.00481 0.00496 0.00016 0.93148 D81 -1.30002 0.00001 -0.00370 0.00429 0.00057 -1.29945 D82 -2.78442 -0.00014 0.00178 -0.00446 -0.00263 -2.78705 D83 0.35546 -0.00004 0.00354 -0.00633 -0.00277 0.35269 D84 -0.67557 -0.00009 0.00286 -0.00555 -0.00264 -0.67821 D85 2.46431 0.00002 0.00462 -0.00742 -0.00279 2.46152 D86 1.40653 -0.00011 0.00382 -0.00707 -0.00322 1.40331 D87 -1.73677 0.00000 0.00557 -0.00894 -0.00337 -1.74014 D88 1.04261 0.00001 0.00238 -0.00237 -0.00001 1.04260 D89 3.08159 0.00000 0.00271 -0.00260 0.00009 3.08168 D90 -1.07983 0.00001 0.00172 -0.00153 0.00017 -1.07965 D91 3.09572 -0.00001 0.00240 -0.00258 -0.00017 3.09555 D92 -1.14849 -0.00002 0.00274 -0.00281 -0.00006 -1.14855 D93 0.97328 -0.00001 0.00175 -0.00174 0.00002 0.97329 D94 -0.90828 0.00001 0.00175 -0.00283 -0.00107 -0.90935 D95 1.13069 0.00000 0.00209 -0.00306 -0.00096 1.12973 D96 -3.03073 0.00000 0.00110 -0.00199 -0.00088 -3.03161 D97 1.83539 -0.00002 0.00033 0.00243 0.00276 1.83815 D98 -2.30056 -0.00008 0.00140 0.00152 0.00291 -2.29765 D99 -0.29959 -0.00005 0.00121 0.00217 0.00337 -0.29622 D100 -0.16218 -0.00001 -0.00070 0.00409 0.00339 -0.15879 D101 1.98505 -0.00008 0.00036 0.00318 0.00354 1.98859 D102 -2.29716 -0.00005 0.00018 0.00383 0.00400 -2.29316 D103 -2.36586 -0.00001 0.00094 0.00316 0.00410 -2.36176 D104 -0.21863 -0.00007 0.00200 0.00225 0.00425 -0.21438 D105 1.78234 -0.00004 0.00181 0.00291 0.00471 1.78705 D106 -0.86919 -0.00006 0.00051 -0.00109 -0.00058 -0.86977 D107 1.24600 -0.00007 0.00103 -0.00185 -0.00082 1.24517 D108 -3.00508 -0.00002 0.00172 -0.00252 -0.00080 -3.00588 D109 -2.99610 0.00001 -0.00047 0.00003 -0.00044 -2.99654 D110 -0.88092 0.00000 0.00006 -0.00074 -0.00068 -0.88160 D111 1.15119 0.00006 0.00075 -0.00141 -0.00066 1.15053 D112 1.23076 0.00002 -0.00133 0.00100 -0.00033 1.23043 D113 -2.93724 0.00001 -0.00080 0.00023 -0.00057 -2.93781 D114 -0.90513 0.00007 -0.00011 -0.00044 -0.00055 -0.90568 D115 0.87968 0.00003 -0.00212 0.00272 0.00060 0.88028 D116 -1.41718 0.00000 -0.00352 0.00334 -0.00019 -1.41737 D117 -1.23967 0.00004 -0.00252 0.00340 0.00089 -1.23878 D118 2.74666 0.00001 -0.00392 0.00402 0.00010 2.74676 D119 3.03443 0.00006 -0.00338 0.00418 0.00080 3.03523 D120 0.73757 0.00003 -0.00478 0.00480 0.00002 0.73759 D121 3.00190 0.00001 -0.00276 0.00723 0.00447 3.00637 D122 -1.16677 -0.00002 -0.00306 0.00755 0.00450 -1.16228 D123 0.95238 -0.00002 -0.00311 0.00754 0.00444 0.95682 D124 -0.99952 -0.00003 -0.00111 0.00625 0.00514 -0.99438 D125 1.11499 -0.00005 -0.00141 0.00657 0.00517 1.12016 D126 -3.04904 -0.00006 -0.00145 0.00656 0.00511 -3.04393 D127 -0.56625 -0.00007 0.00292 -0.00824 -0.00531 -0.57156 D128 -2.74853 0.00009 0.00230 -0.00568 -0.00335 -2.75188 D129 1.52219 -0.00002 0.00449 -0.00935 -0.00485 1.51734 D130 -2.74550 -0.00007 0.00216 -0.00724 -0.00508 -2.75058 D131 1.35541 0.00009 0.00155 -0.00468 -0.00313 1.35228 D132 -0.65706 -0.00002 0.00374 -0.00835 -0.00463 -0.66169 D133 1.52114 -0.00001 0.00265 -0.00805 -0.00547 1.51567 D134 -0.66114 0.00015 0.00204 -0.00550 -0.00351 -0.66465 D135 -2.67361 0.00003 0.00423 -0.00917 -0.00501 -2.67862 D136 0.27229 0.00004 -0.00083 -0.00307 -0.00392 0.26837 D137 -1.86954 0.00010 -0.00068 -0.00280 -0.00343 -1.87297 D138 2.35602 0.00015 -0.00076 -0.00312 -0.00389 2.35213 D139 0.73693 0.00008 -0.00241 0.00620 0.00372 0.74065 D140 -2.48085 0.00001 -0.00582 0.01096 0.00512 -2.47573 D141 2.88422 0.00005 -0.00298 0.00611 0.00310 2.88731 D142 -0.33356 -0.00002 -0.00638 0.01088 0.00450 -0.32907 D143 -1.34161 0.00020 -0.00466 0.00833 0.00363 -1.33798 D144 1.72380 0.00013 -0.00807 0.01310 0.00503 1.72883 D145 -2.51715 0.00027 -0.01172 0.03105 0.01932 -2.49784 D146 1.55903 0.00032 -0.01257 0.03356 0.02103 1.58006 D147 -0.50685 0.00018 -0.01194 0.03240 0.02044 -0.48640 D148 -0.06835 0.00001 -0.00070 0.00122 0.00053 -0.06781 D149 3.07498 -0.00009 -0.00247 0.00311 0.00068 3.07566 D150 -3.12999 0.00009 0.00292 -0.00381 -0.00092 -3.13091 D151 0.01334 -0.00002 0.00114 -0.00192 -0.00077 0.01257 D152 0.00477 0.00000 -0.00164 0.00044 -0.00120 0.00357 D153 -3.13746 0.00020 0.00016 0.00189 0.00205 -3.13541 D154 -0.94554 -0.00005 0.00225 -0.00616 -0.00391 -0.94945 D155 1.11666 -0.00021 0.00064 -0.00481 -0.00417 1.11249 D156 -3.06456 -0.00009 0.00138 -0.00524 -0.00386 -3.06842 D157 2.19540 0.00015 0.00408 -0.00468 -0.00060 2.19480 D158 -2.02558 -0.00002 0.00247 -0.00333 -0.00086 -2.02644 D159 0.07638 0.00011 0.00321 -0.00376 -0.00055 0.07583 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.066875 0.001800 NO RMS Displacement 0.010267 0.001200 NO Predicted change in Energy=-1.018107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227793 0.301745 -0.187706 2 6 0 0.049141 0.140461 1.301578 3 8 0 1.269518 0.238932 1.925994 4 6 0 1.312454 0.041949 3.304880 5 6 0 0.969522 -1.166719 3.898987 6 6 0 1.073807 -1.314622 5.272572 7 6 0 1.684193 -0.375518 6.085989 8 6 0 2.050719 0.841533 5.486286 9 6 0 1.834660 1.049719 4.122732 10 1 0 2.115026 1.989413 3.656114 11 1 0 2.524502 1.621264 6.077385 12 6 0 2.062491 -0.785167 7.496509 13 6 0 1.647582 -2.233491 7.890033 14 6 0 1.664833 -3.231025 6.683809 15 6 0 0.621634 -2.699452 5.664842 16 6 0 -0.773645 -2.697592 6.338148 17 1 0 -1.522110 -2.281078 5.652284 18 1 0 -1.063248 -3.738993 6.538989 19 6 0 -0.757387 -1.881231 7.643396 20 7 0 0.336136 -2.225407 8.560921 21 6 0 0.075852 -3.407022 9.372262 22 1 0 -0.849939 -3.255034 9.938310 23 1 0 -0.028422 -4.357021 8.815166 24 1 0 0.890054 -3.536165 10.094640 25 1 0 -0.673576 -0.817016 7.391897 26 1 0 -1.705850 -2.000811 8.178319 27 6 0 0.592346 -3.386338 4.263625 28 6 0 1.783380 -4.348575 4.063922 29 6 0 3.049904 -3.916493 4.763861 30 6 0 2.999070 -3.430889 6.007450 31 1 0 3.912475 -3.174325 6.541871 32 1 0 3.989944 -4.084368 4.245299 33 8 0 1.989139 -4.519038 2.646551 34 6 0 2.361012 -5.756015 2.227094 35 8 0 2.521925 -6.703479 2.963531 36 6 0 2.543482 -5.767550 0.728232 37 1 0 1.639439 -5.400620 0.232588 38 1 0 3.364037 -5.097959 0.448988 39 1 0 2.768696 -6.782200 0.397658 40 1 0 1.483139 -5.323167 4.470521 41 1 0 -0.338642 -3.931908 4.089869 42 8 0 0.598006 -2.315717 3.269089 43 1 0 1.326391 -4.204618 7.072360 44 1 0 2.370449 -2.587622 8.635401 45 1 0 3.154402 -0.699144 7.583987 46 1 0 1.644211 -0.107724 8.250447 47 8 0 -0.990166 -0.045676 1.880939 48 1 0 0.759811 1.232421 -0.409063 49 1 0 0.832798 -0.523118 -0.578959 50 1 0 -0.749191 0.303701 -0.671934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508607 0.000000 3 O 2.357301 1.374377 0.000000 4 C 3.666353 2.370419 1.393546 0.000000 5 C 4.405406 3.049976 2.441014 1.389764 0.000000 6 C 5.756997 4.351551 3.694782 2.401885 1.385456 7 C 6.476035 5.082344 4.225525 2.836730 2.433050 8 C 5.984030 4.691439 3.694467 2.437807 2.778774 9 C 4.660618 3.460309 2.408821 1.398993 2.389795 10 H 4.602698 3.637355 2.602380 2.135440 3.366354 11 H 6.802012 5.579295 4.551909 3.413222 3.864743 12 C 7.974626 6.579327 5.719110 4.337791 3.779197 13 C 8.584468 7.183203 6.467269 5.129675 4.186433 14 C 7.858961 6.553304 5.902006 4.717382 3.535541 15 C 6.588976 5.237454 4.799253 3.682653 2.364009 16 C 7.251598 5.839397 5.680210 4.588857 3.366261 17 H 6.621074 5.221237 5.294230 4.352185 3.244084 18 H 7.952532 6.611962 6.522683 5.513523 4.209318 19 C 8.189146 6.704952 6.425894 5.177411 4.184895 20 N 9.106960 7.640534 7.139077 5.806898 4.822409 21 C 10.255292 8.815967 8.376438 7.087856 5.981166 22 H 10.786491 9.323672 8.994281 7.716763 6.644165 23 H 10.140091 8.757132 8.382608 7.177195 5.944976 24 H 10.995217 9.567793 9.006782 7.686493 6.633756 25 H 7.714562 6.207340 5.896332 4.624483 3.875885 26 H 8.889944 7.413137 7.277419 6.085510 5.115273 27 C 5.792168 4.637576 4.366424 3.631928 2.280774 28 C 6.490121 5.548835 5.087239 4.480471 3.288430 29 C 7.090548 6.119711 5.337679 4.562524 3.554891 30 C 7.745482 6.603170 5.754756 4.712660 3.700155 31 H 8.423013 7.305740 6.319957 5.251918 4.435797 32 H 7.283084 6.484181 5.609885 5.007977 4.213734 33 O 5.863046 5.223359 4.865730 4.657672 3.721056 34 C 6.861366 6.400762 6.100935 5.989782 5.078691 35 O 8.016639 7.464332 7.130362 6.861497 5.825868 36 C 6.560313 6.438560 6.255833 6.473394 5.805057 37 H 5.889513 5.863051 5.899916 6.258391 5.640673 38 H 6.276800 6.257515 5.920385 6.227662 5.752464 39 H 7.548584 7.492415 7.340275 7.559205 6.857838 40 H 7.410439 6.476865 6.120228 5.492934 4.226880 41 H 6.045024 4.950670 4.966330 4.374227 3.064963 42 O 4.351735 3.194551 2.963285 2.463799 1.361981 43 H 8.615264 7.335734 6.799518 5.676921 4.407548 44 H 9.528202 8.161854 7.363259 6.037255 5.139570 45 H 8.364570 7.058062 6.037023 4.717282 4.309472 46 H 8.565999 7.133907 6.345019 4.958942 4.529005 47 O 2.425575 1.204352 2.277982 2.708753 3.028140 48 H 1.094623 2.150284 2.588303 3.939036 4.935498 49 H 1.095221 2.142632 2.654474 3.953931 4.526026 50 H 1.090403 2.135119 3.290686 4.487087 5.099944 6 7 8 9 10 6 C 0.000000 7 C 1.384246 0.000000 8 C 2.376770 1.405417 0.000000 9 C 2.736994 2.430703 1.396175 0.000000 10 H 3.822790 3.418012 2.161318 1.085985 0.000000 11 H 3.372191 2.166410 1.087129 2.150167 2.483094 12 C 2.490726 1.516736 2.585979 3.847218 4.738110 13 C 2.832780 2.589977 3.923811 5.000702 5.998124 14 C 2.452244 2.917479 4.262475 4.991264 6.051659 15 C 1.508671 2.589801 3.822661 4.231526 5.315135 16 C 2.541877 3.390661 4.607397 5.074806 6.124193 17 H 2.795890 3.754948 4.747985 4.970074 5.954036 18 H 3.471079 4.366532 5.637924 6.096550 7.157306 19 C 3.048790 3.264046 4.466769 5.263482 6.255482 20 N 3.490978 3.371148 4.668971 5.715728 6.707182 21 C 4.709725 4.751459 6.086963 7.107285 8.121212 22 H 5.406950 5.436342 6.709411 7.717442 8.704092 23 H 4.798028 5.121896 6.513772 7.397489 8.455023 24 H 5.312378 5.166201 6.461293 7.588564 8.572467 25 H 2.791504 2.731188 3.715362 4.523647 5.441362 26 H 4.079303 4.302536 5.425658 6.187788 7.139420 27 C 2.354100 3.684858 4.636448 4.608882 5.620171 28 C 3.342035 4.459123 5.388117 5.398857 6.359747 29 C 3.306581 4.018917 4.915189 5.152778 6.081186 30 C 2.953856 3.327215 4.407331 4.998385 5.974109 31 H 3.623211 3.606438 4.550551 5.292646 6.182444 32 H 4.150981 4.739220 5.437385 5.569481 6.383829 33 O 4.242888 5.393653 6.066598 5.763161 6.587488 34 C 5.536949 6.655743 7.365206 7.084384 7.879991 35 O 6.038915 7.105957 7.969538 7.869444 8.729926 36 C 6.529896 7.649703 8.158547 7.648544 8.302202 37 H 6.512815 7.714659 8.169148 7.535132 8.158389 38 H 6.544140 7.543151 7.897896 7.323205 7.878866 39 H 7.518766 8.635904 9.194070 8.722817 9.380086 40 H 4.108439 5.208589 6.273552 6.392042 7.384874 41 H 3.200622 4.552391 5.517678 5.435156 6.424225 42 O 2.289656 3.588747 4.122447 3.685672 4.580970 43 H 3.413958 3.970259 5.338906 6.047040 7.117492 44 H 3.822359 3.444394 4.666717 5.820781 6.768145 45 H 3.170225 2.123734 2.827039 4.096404 4.872045 46 H 3.263389 2.181328 2.950750 4.291151 5.072233 47 O 4.168139 4.994341 4.799234 3.768974 4.115222 48 H 6.234340 6.754676 6.047675 4.661099 4.351472 49 H 5.909736 6.720728 6.335046 5.058007 5.088493 50 H 6.424908 7.214723 6.786195 5.497422 5.456864 11 12 13 14 15 11 H 0.000000 12 C 2.831656 0.000000 13 C 4.349002 1.557130 0.000000 14 C 4.965027 2.607841 1.565359 0.000000 15 C 4.739165 3.015885 2.494227 1.552137 0.000000 16 C 5.440431 3.611487 2.913088 2.519962 1.549241 17 H 5.637735 4.299800 3.880301 3.481817 2.184223 18 H 6.466636 4.405925 3.382374 2.778746 2.164164 19 C 5.048827 3.028967 2.443111 2.934263 2.546735 20 N 5.074818 2.487482 1.473108 2.510030 2.948475 21 C 6.491206 3.786728 2.458559 3.127877 3.813593 22 H 7.076148 4.532646 3.387713 4.112959 4.553760 23 H 7.053563 4.343836 2.859062 2.945787 3.618653 24 H 6.738608 3.961425 2.670412 3.511006 4.516111 25 H 4.230940 2.738251 2.764473 3.434673 2.864236 26 H 5.952246 4.017841 3.373834 3.886965 3.496119 27 C 5.665601 4.402154 3.948850 2.651724 1.560794 28 C 6.343680 4.955647 4.373917 2.850751 2.575307 29 C 5.715606 4.271716 3.817323 2.464648 2.861722 30 C 5.074875 3.177156 2.608525 1.509170 2.510893 31 H 5.013970 3.168889 2.798652 2.252833 3.438652 32 H 6.169142 5.016989 4.711316 3.475726 3.908787 33 O 7.054116 6.121215 5.730139 4.250130 3.780350 34 C 8.323204 7.250185 6.707164 5.169386 4.917939 35 O 8.888051 7.468962 6.709373 5.160718 5.190416 36 C 9.121863 8.418140 8.036393 6.532602 6.121834 37 H 9.178881 8.616609 8.286570 6.806324 6.151555 38 H 8.805206 8.364315 8.156014 6.726496 6.362291 39 H 10.145794 9.319701 8.836478 7.303770 7.001566 40 H 7.203581 5.485044 4.611530 3.051020 3.008734 41 H 6.556336 5.222319 4.612045 3.351668 2.218472 42 O 5.205549 4.728465 4.739357 3.692726 2.426405 43 H 6.030452 3.523406 2.158030 1.101544 2.177915 44 H 4.927667 2.154241 1.097050 2.172687 3.448925 45 H 2.837414 1.098782 2.172186 3.072386 3.754899 46 H 2.913162 1.096498 2.156106 3.494250 3.801062 47 O 5.722040 6.434298 6.917620 6.345316 4.894727 48 H 6.733449 8.262306 9.037459 8.429130 7.236783 49 H 7.194939 8.172759 8.678311 7.795694 6.615593 50 H 7.616190 8.707161 9.246034 8.510509 7.145125 16 17 18 19 20 16 C 0.000000 17 H 1.097312 0.000000 18 H 1.099419 1.767007 0.000000 19 C 1.539604 2.170070 2.182784 0.000000 20 N 2.528892 3.452006 2.887460 1.468367 0.000000 21 C 3.229672 4.202317 3.071675 2.451796 1.456789 22 H 3.643861 4.446394 3.440218 2.676291 2.089044 23 H 3.073220 4.067489 2.575618 2.834426 2.177457 24 H 4.193130 5.208485 4.061919 3.385479 2.092178 25 H 2.158000 2.426879 3.068752 1.096735 2.090383 26 H 2.177324 2.548169 2.474190 1.095457 2.089626 27 C 2.577586 2.760597 2.835954 3.938271 4.458717 28 C 3.799504 4.209953 3.821104 5.035466 5.179320 29 C 4.310874 4.936313 4.483370 5.189362 4.964068 30 C 3.857521 4.678598 4.108514 4.380494 3.881316 31 H 4.714712 5.578886 5.007662 4.969212 4.215117 32 H 5.384696 5.967764 5.560130 6.240034 5.952365 33 O 4.957674 5.135344 5.007655 6.282506 6.555374 34 C 6.006730 6.235844 5.863990 7.353550 7.528790 35 O 6.188373 6.568199 5.867328 7.477238 7.494103 36 C 7.204106 7.275357 7.133614 8.591781 8.875256 37 H 7.099803 7.007142 7.059477 8.546985 9.007870 38 H 7.587120 7.673561 7.650867 8.893424 9.122676 39 H 8.032535 8.141388 7.852442 9.431515 9.660257 40 H 3.933797 4.436484 3.643111 5.189800 5.257672 41 H 2.601447 2.562611 2.561339 4.124097 4.832989 42 O 3.383250 3.189939 3.934174 4.600047 5.299078 43 H 2.687070 3.718948 2.492321 3.172749 2.667151 44 H 3.895484 4.913753 4.184599 3.356548 2.067650 45 H 4.579898 5.301298 5.302949 4.086924 3.350598 46 H 4.026206 4.636757 4.842059 3.046557 2.508393 47 O 5.190979 4.416224 5.945029 6.052220 7.150697 48 H 7.957471 7.368294 8.735784 8.765774 9.622717 49 H 7.426666 6.889441 8.037538 8.484119 9.310310 50 H 7.625589 6.875625 8.272812 8.597599 9.634311 21 22 23 24 25 21 C 0.000000 22 H 1.095719 0.000000 23 H 1.106221 1.775026 0.000000 24 H 1.096100 1.769478 1.776079 0.000000 25 H 3.345387 3.529767 3.869567 4.140475 0.000000 26 H 2.564643 2.324484 2.961599 3.573279 1.756536 27 C 5.134721 5.856575 4.695115 5.840532 4.241468 28 C 5.655143 6.529826 5.084980 6.150415 5.439113 29 C 5.508348 6.513158 5.107174 5.764270 5.511590 30 C 4.457323 5.504312 4.231630 4.600451 4.715649 31 H 4.773357 5.850035 4.700777 4.678475 5.226023 32 H 6.485728 7.518154 6.091411 6.642638 6.505773 33 O 7.080426 7.926400 6.492196 7.592632 6.581285 34 C 7.860862 8.719402 7.146277 8.306006 7.763866 35 O 7.610632 8.479904 6.800865 7.971674 8.029451 36 C 9.294113 10.131810 8.602487 9.769468 8.902903 37 H 9.484349 10.247028 8.805198 10.064683 8.809947 38 H 9.658999 10.545198 9.058185 10.079604 9.101251 39 H 9.959254 10.796270 9.195640 10.396995 9.815906 40 H 5.447856 6.294215 4.700447 5.930923 5.787163 41 H 5.324564 5.909640 4.754513 6.141953 4.551716 42 O 6.221922 6.888931 5.942921 6.939953 4.567337 43 H 2.736705 3.721799 2.212717 3.125923 3.946874 44 H 2.545497 3.537500 2.986246 2.284881 3.734626 45 H 4.473031 5.301902 5.002622 4.413541 3.834606 46 H 3.821464 4.356056 4.601427 3.965351 2.571447 47 O 8.279792 8.674150 8.221688 9.120507 5.573675 48 H 10.847420 11.392834 10.814322 11.536210 8.192054 49 H 10.388294 10.995813 10.182833 11.090873 8.117270 50 H 10.739461 11.191605 10.594664 11.547763 8.141689 26 27 28 29 30 26 H 0.000000 27 C 4.746180 0.000000 28 C 5.883451 1.544132 0.000000 29 C 6.159997 2.563375 1.510196 0.000000 30 C 5.375321 2.972411 2.469281 1.336005 0.000000 31 H 5.968307 4.032196 3.471619 2.110962 1.088917 32 H 7.228550 3.468610 2.229714 1.086630 2.124628 33 O 7.113007 2.418464 1.442337 2.443621 3.674190 34 C 8.127608 3.590405 2.385055 3.208364 4.483796 35 O 8.196535 4.051782 2.702199 3.359649 4.494770 36 C 9.367441 4.687868 3.703792 4.468689 5.791174 37 H 9.267379 4.626338 3.975757 4.972372 6.251198 38 H 9.748777 5.016311 4.015944 4.484716 5.814536 39 H 10.169657 5.586956 4.509420 5.230209 6.538664 40 H 5.912316 2.141874 1.097861 2.125919 2.870700 41 H 4.723751 1.092967 2.162698 3.454959 3.881811 42 O 5.432077 1.461289 2.483825 3.287649 3.808851 43 H 3.908247 3.016188 3.046352 2.895286 2.128508 44 H 4.143608 4.786650 4.933966 4.149263 2.830616 45 H 5.066520 4.980958 5.252513 4.279645 3.157851 46 H 3.848622 5.267873 5.960803 5.351540 4.232033 47 O 6.632628 4.397905 5.565332 6.294175 6.663465 48 H 9.501389 6.572290 7.225150 7.649508 8.242109 49 H 9.236787 5.630850 6.090490 6.706436 7.518554 50 H 9.195268 6.306811 7.105345 7.860727 8.521197 31 32 33 34 35 31 H 0.000000 32 H 2.471522 0.000000 33 O 4.547636 2.597721 0.000000 34 C 5.262077 3.085607 1.358067 0.000000 35 O 5.214697 3.264621 2.270709 1.210752 0.000000 36 C 6.511325 4.158739 2.355001 1.509972 2.423425 37 H 7.066126 4.833140 2.593588 2.150588 3.151868 38 H 6.412829 3.978832 2.656084 2.144938 3.099964 39 H 7.216394 4.855315 3.284377 2.136843 2.578914 40 H 3.848336 2.805248 2.056581 2.447648 2.292455 41 H 4.965706 4.334058 2.801151 3.753056 4.139213 42 O 4.736457 3.947957 2.679073 4.003698 4.800759 43 H 2.833859 3.886033 4.486188 5.191713 4.955410 44 H 2.665509 4.912842 6.304133 7.148791 7.009517 45 H 2.790556 4.827495 6.350409 7.409299 7.602675 46 H 4.179510 6.112068 7.140190 8.288413 8.498579 47 O 7.453095 6.833940 5.428940 6.630098 7.604810 48 H 8.813295 7.769497 6.627767 7.638809 8.801019 49 H 8.198751 6.776691 5.263879 6.131279 7.321151 50 H 9.266433 8.117496 6.462941 7.402559 8.545021 36 37 38 39 40 36 C 0.000000 37 H 1.094347 0.000000 38 H 1.095281 1.764277 0.000000 39 H 1.090648 1.791991 1.787102 0.000000 40 H 3.914911 4.241521 4.445360 4.513274 0.000000 41 H 4.793415 4.576957 5.322173 5.604652 2.323657 42 O 4.707015 4.452140 4.831643 5.736417 3.357329 43 H 6.646204 6.950605 6.987069 7.299029 2.836423 44 H 8.524389 8.891266 8.620115 9.252756 5.061300 45 H 8.547709 8.856752 8.384613 9.423144 5.819655 46 H 9.456535 9.607333 9.419290 10.367227 6.443186 47 O 6.823141 6.189290 6.821667 7.855566 6.377703 48 H 7.312627 6.721807 6.898692 8.301840 8.204223 49 H 5.669150 5.009921 5.328510 6.624016 6.997190 50 H 7.047145 6.250039 6.881355 7.983079 7.942908 41 42 43 44 45 41 H 0.000000 42 O 2.040358 0.000000 43 H 3.426654 4.308522 0.000000 44 H 5.459683 5.657985 2.479482 0.000000 45 H 5.904318 5.269423 3.986443 2.299218 0.000000 46 H 5.988865 5.548307 4.274744 2.612566 1.753461 47 O 4.517373 3.098764 7.043727 7.961029 7.080199 48 H 6.936662 5.113145 9.265748 9.949331 8.564686 49 H 5.898311 4.251589 8.505278 9.567182 8.488493 50 H 6.386212 4.920157 9.198210 10.233200 9.187163 46 47 48 49 50 46 H 0.000000 47 O 6.893072 0.000000 48 H 8.807114 3.152785 0.000000 49 H 8.876337 3.098749 1.765250 0.000000 50 H 9.246975 2.587913 1.791287 1.787446 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.738302 -2.685057 -0.570691 2 6 0 -3.237941 -2.586650 -0.693692 3 8 0 -2.686024 -2.377154 0.547441 4 6 0 -1.307556 -2.187052 0.622674 5 6 0 -0.666976 -1.109986 0.021818 6 6 0 0.701586 -0.951733 0.168382 7 6 0 1.457050 -1.711725 1.044636 8 6 0 0.809354 -2.790862 1.670056 9 6 0 -0.544279 -3.035883 1.431423 10 1 0 -1.047798 -3.869732 1.911557 11 1 0 1.354360 -3.429569 2.360614 12 6 0 2.853082 -1.231042 1.391807 13 6 0 3.303117 0.061189 0.648664 14 6 0 2.121441 1.040280 0.339842 15 6 0 1.150996 0.269636 -0.594756 16 6 0 1.901924 -0.091962 -1.900705 17 1 0 1.249969 -0.679221 -2.559624 18 1 0 2.143058 0.840093 -2.431600 19 6 0 3.184767 -0.888128 -1.599353 20 7 0 4.046743 -0.285122 -0.574910 21 6 0 4.898844 0.784980 -1.075949 22 1 0 5.512656 0.398266 -1.897099 23 1 0 4.370847 1.681910 -1.450729 24 1 0 5.576825 1.110688 -0.278647 25 1 0 2.904179 -1.894085 -1.264465 26 1 0 3.775129 -1.017685 -2.512980 27 6 0 -0.229919 0.938055 -0.881754 28 6 0 -0.474180 2.172775 0.012753 29 6 0 0.142727 2.070702 1.387416 30 6 0 1.375537 1.577912 1.536576 31 1 0 1.851304 1.557299 2.515841 32 1 0 -0.424123 2.476010 2.221185 33 8 0 -1.896559 2.401526 0.082368 34 6 0 -2.307418 3.695787 0.103092 35 8 0 -1.559366 4.646979 0.063440 36 6 0 -3.813524 3.765579 0.185481 37 1 0 -4.265658 3.185212 -0.624670 38 1 0 -4.154278 3.328592 1.130240 39 1 0 -4.132555 4.806839 0.126225 40 1 0 -0.028631 3.035824 -0.499038 41 1 0 -0.337963 1.230769 -1.929238 42 8 0 -1.247881 -0.087842 -0.665760 43 1 0 2.551114 1.892811 -0.209677 44 1 0 4.014456 0.581124 1.302255 45 1 0 2.876623 -1.037717 2.473192 46 1 0 3.613469 -1.998654 1.205011 47 8 0 -2.596534 -2.675264 -1.709177 48 1 0 -5.011043 -3.448299 0.165021 49 1 0 -5.143807 -1.730427 -0.218899 50 1 0 -5.166403 -2.931036 -1.542905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302173 0.1841933 0.1219177 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2657.7440203915 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.09D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001534 -0.000285 -0.001409 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) = -1244.93941718 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152448 0.000065711 -0.000166599 2 6 0.000211285 -0.000003650 -0.000247707 3 8 -0.000256384 0.000112932 0.000134923 4 6 0.000228487 0.000051967 -0.000330321 5 6 0.000138544 0.000398504 0.000441999 6 6 0.000113736 -0.000330322 -0.000270987 7 6 0.000078738 0.000028291 0.000560958 8 6 0.000326308 0.000223847 0.000627511 9 6 -0.000123551 0.000588068 -0.000627028 10 1 0.000018904 -0.000021011 -0.000000295 11 1 0.000035558 0.000040853 -0.000121112 12 6 0.000206533 -0.000018345 -0.000200396 13 6 0.000526186 -0.000297015 -0.000247882 14 6 -0.000398792 -0.000151662 0.000198461 15 6 0.000133043 -0.000293344 0.000183505 16 6 -0.000026372 -0.000204025 -0.000127791 17 1 0.000058249 -0.000017412 -0.000053000 18 1 -0.000056160 0.000110972 -0.000007476 19 6 -0.000147436 0.000164823 -0.000151999 20 7 -0.000322837 0.000220516 0.000230766 21 6 -0.000037043 -0.000474187 0.000206680 22 1 0.000029826 0.000066527 -0.000033531 23 1 -0.000035892 0.000185721 0.000046348 24 1 0.000031114 0.000023422 -0.000094130 25 1 0.000039420 -0.000107451 -0.000001150 26 1 0.000063719 0.000002438 0.000079755 27 6 -0.000406060 0.000495786 -0.000065592 28 6 0.000234922 -0.000392516 -0.000474844 29 6 0.000048327 0.000227973 0.000025276 30 6 0.000267308 0.000160509 -0.000116068 31 1 -0.000068343 -0.000039768 -0.000002198 32 1 -0.000024609 0.000004836 -0.000045201 33 8 0.000452603 -0.000040796 0.000892177 34 6 -0.000434924 0.000335886 -0.000351607 35 8 -0.000001659 -0.000337177 0.000195822 36 6 0.000251147 -0.000402700 -0.000246565 37 1 0.000012281 0.000107421 0.000080905 38 1 -0.000097381 0.000104142 -0.000049599 39 1 -0.000003496 0.000082670 0.000040206 40 1 -0.000087956 0.000173476 0.000062112 41 1 0.000092842 -0.000152587 -0.000079263 42 8 -0.000580825 -0.000921550 -0.000083134 43 1 -0.000057942 0.000175009 -0.000040905 44 1 0.000014489 0.000157683 -0.000010681 45 1 -0.000182532 0.000000799 0.000094323 46 1 -0.000084819 -0.000007524 0.000086940 47 8 -0.000061473 0.000013724 -0.000021775 48 1 0.000040600 -0.000105146 0.000009803 49 1 0.000015081 0.000016048 0.000036908 50 1 -0.000020316 -0.000022365 0.000033458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921550 RMS 0.000238920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827015 RMS 0.000137943 Search for a local minimum. Step number 8 out of a maximum of 300 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 4 5 6 7 8 DE= -8.76D-05 DEPred=-1.02D-04 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 6.0000D-01 2.1301D-01 Trust test= 8.61D-01 RLast= 7.10D-02 DXMaxT set to 3.57D-01 ITU= 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00178 0.00524 0.00538 0.00582 0.00741 Eigenvalues --- 0.00795 0.00998 0.01056 0.01247 0.01331 Eigenvalues --- 0.01413 0.01761 0.01870 0.02108 0.02136 Eigenvalues --- 0.02198 0.02215 0.02379 0.02455 0.02663 Eigenvalues --- 0.02782 0.02788 0.02821 0.02827 0.03082 Eigenvalues --- 0.03409 0.03649 0.03907 0.04204 0.04255 Eigenvalues --- 0.04302 0.04397 0.04730 0.04825 0.04944 Eigenvalues --- 0.05004 0.05410 0.05590 0.05644 0.05832 Eigenvalues --- 0.06127 0.06593 0.06722 0.06853 0.07048 Eigenvalues --- 0.07266 0.07348 0.07356 0.07418 0.07636 Eigenvalues --- 0.07921 0.07999 0.08035 0.08605 0.09518 Eigenvalues --- 0.09647 0.09800 0.10406 0.11091 0.12344 Eigenvalues --- 0.14112 0.14876 0.15688 0.15826 0.15978 Eigenvalues --- 0.15987 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16007 0.16010 0.16052 0.16182 0.16535 Eigenvalues --- 0.16710 0.17106 0.17883 0.19583 0.21745 Eigenvalues --- 0.22527 0.22733 0.23640 0.23796 0.24383 Eigenvalues --- 0.24902 0.24911 0.24999 0.25010 0.25161 Eigenvalues --- 0.25329 0.25794 0.26625 0.27049 0.27432 Eigenvalues --- 0.27846 0.29088 0.29200 0.29641 0.30468 Eigenvalues --- 0.30579 0.30868 0.31315 0.31748 0.31804 Eigenvalues --- 0.31926 0.31968 0.31974 0.32043 0.32052 Eigenvalues --- 0.32101 0.32132 0.32150 0.32150 0.32171 Eigenvalues --- 0.32204 0.32218 0.32234 0.32287 0.32384 Eigenvalues --- 0.32683 0.32805 0.33326 0.33344 0.33395 Eigenvalues --- 0.33529 0.34758 0.35618 0.37275 0.38054 Eigenvalues --- 0.41178 0.45939 0.47741 0.50447 0.51754 Eigenvalues --- 0.51891 0.53329 0.53542 0.55032 0.55280 Eigenvalues --- 0.56188 0.65273 0.98963 0.99489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.10517410D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28591 -0.10386 -0.13385 -0.04542 -0.00276 Iteration 1 RMS(Cart)= 0.02004690 RMS(Int)= 0.00033884 Iteration 2 RMS(Cart)= 0.00048072 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85085 0.00006 -0.00006 0.00008 0.00002 2.85088 R2 2.06854 -0.00006 -0.00009 -0.00012 -0.00021 2.06833 R3 2.06967 -0.00002 -0.00002 0.00002 0.00000 2.06967 R4 2.06056 0.00000 0.00000 0.00003 0.00003 2.06059 R5 2.59720 0.00010 -0.00024 -0.00019 -0.00043 2.59677 R6 2.27590 0.00004 0.00004 0.00005 0.00009 2.27598 R7 2.63342 0.00022 -0.00002 0.00016 0.00014 2.63356 R8 2.62627 0.00064 -0.00015 0.00066 0.00051 2.62679 R9 2.64371 0.00038 -0.00037 0.00032 -0.00005 2.64366 R10 2.61813 0.00013 -0.00013 0.00013 0.00001 2.61815 R11 2.57377 0.00079 -0.00067 0.00089 0.00023 2.57400 R12 2.61585 0.00052 -0.00040 0.00040 0.00000 2.61585 R13 2.85098 0.00035 -0.00026 0.00034 0.00007 2.85105 R14 2.65585 0.00058 -0.00039 0.00055 0.00016 2.65602 R15 2.86622 0.00000 0.00032 0.00020 0.00052 2.86673 R16 2.63839 0.00083 -0.00055 0.00088 0.00034 2.63872 R17 2.05438 -0.00002 -0.00004 -0.00002 -0.00007 2.05431 R18 2.05221 -0.00001 -0.00002 -0.00002 -0.00004 2.05217 R19 2.94255 0.00006 -0.00009 0.00037 0.00029 2.94284 R20 2.07640 -0.00017 0.00005 -0.00038 -0.00033 2.07607 R21 2.07208 0.00009 -0.00017 0.00021 0.00004 2.07212 R22 2.95810 -0.00013 0.00020 -0.00038 -0.00018 2.95792 R23 2.78377 0.00042 -0.00058 0.00046 -0.00012 2.78365 R24 2.07312 -0.00005 0.00000 -0.00006 -0.00006 2.07306 R25 2.93311 -0.00004 0.00071 0.00033 0.00103 2.93414 R26 2.85192 0.00017 0.00034 0.00064 0.00099 2.85291 R27 2.08162 -0.00015 0.00002 -0.00031 -0.00029 2.08133 R28 2.92764 -0.00001 -0.00017 -0.00022 -0.00039 2.92725 R29 2.94947 0.00002 0.00037 0.00003 0.00037 2.94985 R30 2.07362 -0.00001 -0.00007 0.00003 -0.00004 2.07358 R31 2.07760 -0.00009 0.00011 -0.00015 -0.00005 2.07755 R32 2.90943 0.00011 -0.00006 0.00034 0.00028 2.90971 R33 2.77481 0.00011 -0.00045 0.00005 -0.00040 2.77441 R34 2.07253 -0.00010 0.00010 -0.00015 -0.00005 2.07248 R35 2.07011 -0.00002 -0.00001 0.00002 0.00001 2.07012 R36 2.75293 0.00025 -0.00038 0.00029 -0.00010 2.75283 R37 2.07061 -0.00003 -0.00006 -0.00008 -0.00014 2.07047 R38 2.09046 -0.00017 0.00008 -0.00032 -0.00024 2.09022 R39 2.07133 -0.00004 0.00008 0.00000 0.00008 2.07141 R40 2.91799 0.00034 -0.00107 0.00027 -0.00081 2.91718 R41 2.06541 0.00001 -0.00003 0.00013 0.00010 2.06551 R42 2.76144 -0.00023 0.00034 -0.00023 0.00010 2.76154 R43 2.85386 0.00005 0.00018 0.00028 0.00046 2.85432 R44 2.72562 -0.00048 -0.00016 -0.00127 -0.00143 2.72419 R45 2.07466 -0.00011 -0.00006 -0.00021 -0.00027 2.07439 R46 2.52468 -0.00007 0.00004 -0.00002 0.00003 2.52471 R47 2.05343 0.00000 0.00003 0.00009 0.00012 2.05355 R48 2.05775 -0.00007 -0.00005 -0.00015 -0.00020 2.05755 R49 2.56637 0.00011 0.00007 0.00007 0.00014 2.56651 R50 2.28799 0.00038 -0.00011 0.00013 0.00002 2.28801 R51 2.85343 0.00022 -0.00034 0.00044 0.00010 2.85353 R52 2.06802 -0.00001 -0.00010 0.00005 -0.00005 2.06796 R53 2.06978 0.00001 -0.00012 0.00004 -0.00008 2.06970 R54 2.06103 -0.00009 0.00016 -0.00016 0.00000 2.06102 A1 1.92632 0.00002 0.00021 0.00039 0.00060 1.92693 A2 1.91512 -0.00005 0.00005 -0.00048 -0.00043 1.91469 A3 1.90973 -0.00003 0.00002 -0.00018 -0.00016 1.90957 A4 1.87509 -0.00003 0.00033 -0.00014 0.00018 1.87527 A5 1.92213 0.00005 -0.00016 0.00047 0.00032 1.92244 A6 1.91522 0.00004 -0.00044 -0.00007 -0.00051 1.91471 A7 1.91314 0.00017 -0.00007 0.00040 0.00031 1.91345 A8 2.20633 -0.00013 -0.00001 -0.00028 -0.00032 2.20602 A9 2.16371 -0.00003 0.00016 -0.00012 0.00001 2.16372 A10 2.05644 0.00064 -0.00041 0.00105 0.00065 2.05708 A11 2.13924 0.00015 -0.00040 -0.00006 -0.00045 2.13879 A12 2.08074 -0.00012 0.00030 0.00002 0.00032 2.08106 A13 2.05860 -0.00003 0.00013 0.00008 0.00021 2.05881 A14 2.09220 0.00014 -0.00018 0.00000 -0.00018 2.09202 A15 2.21842 0.00011 -0.00033 0.00020 -0.00013 2.21829 A16 1.97034 -0.00025 0.00043 -0.00020 0.00022 1.97056 A17 2.14523 0.00002 -0.00025 0.00012 -0.00012 2.14511 A18 1.91051 0.00002 0.00023 0.00017 0.00039 1.91089 A19 2.21693 -0.00003 -0.00026 -0.00022 -0.00048 2.21645 A20 2.03952 -0.00002 0.00022 0.00003 0.00025 2.03978 A21 2.06374 -0.00015 0.00028 -0.00025 0.00003 2.06377 A22 2.17204 0.00017 -0.00063 0.00030 -0.00031 2.17172 A23 2.10076 -0.00003 -0.00008 -0.00009 -0.00017 2.10060 A24 2.09758 0.00013 -0.00032 0.00042 0.00009 2.09767 A25 2.08462 -0.00011 0.00039 -0.00032 0.00008 2.08470 A26 2.11916 -0.00008 -0.00003 -0.00013 -0.00016 2.11901 A27 2.05838 0.00005 0.00003 0.00008 0.00011 2.05849 A28 2.10448 0.00003 -0.00001 0.00001 0.00000 2.10448 A29 2.00400 0.00009 0.00010 0.00048 0.00058 2.00458 A30 1.87627 0.00003 -0.00040 0.00056 0.00016 1.87643 A31 1.95781 0.00001 -0.00018 -0.00039 -0.00057 1.95724 A32 1.89388 -0.00005 0.00013 0.00025 0.00038 1.89425 A33 1.87469 -0.00009 0.00042 -0.00069 -0.00028 1.87441 A34 1.85040 0.00001 -0.00007 -0.00023 -0.00030 1.85009 A35 1.97692 0.00010 -0.00020 0.00034 0.00013 1.97705 A36 1.92539 -0.00003 0.00012 -0.00038 -0.00026 1.92513 A37 1.87170 -0.00009 0.00035 -0.00040 -0.00004 1.87165 A38 1.94362 -0.00006 -0.00006 -0.00042 -0.00048 1.94314 A39 1.88660 0.00006 -0.00026 0.00066 0.00041 1.88701 A40 1.85350 0.00003 0.00008 0.00022 0.00029 1.85379 A41 1.85482 0.00008 0.00001 0.00008 0.00008 1.85491 A42 2.02582 -0.00010 0.00074 -0.00065 0.00010 2.02592 A43 1.86298 -0.00002 0.00051 0.00071 0.00123 1.86421 A44 1.92339 0.00002 -0.00029 -0.00051 -0.00081 1.92258 A45 1.90473 -0.00004 -0.00030 -0.00045 -0.00074 1.90399 A46 1.88879 0.00006 -0.00069 0.00082 0.00013 1.88892 A47 1.85836 -0.00003 -0.00033 -0.00026 -0.00058 1.85778 A48 1.96257 0.00000 0.00057 0.00043 0.00100 1.96357 A49 1.74788 0.00004 0.00025 -0.00016 0.00008 1.74796 A50 1.89696 0.00004 -0.00018 0.00038 0.00021 1.89716 A51 2.03898 0.00006 -0.00070 -0.00023 -0.00093 2.03804 A52 1.95390 -0.00011 0.00044 -0.00018 0.00026 1.95416 A53 1.92103 -0.00007 0.00021 -0.00048 -0.00026 1.92076 A54 1.89177 0.00007 0.00008 0.00066 0.00073 1.89251 A55 1.93861 -0.00001 0.00009 -0.00012 -0.00003 1.93858 A56 1.86926 -0.00002 -0.00012 -0.00021 -0.00033 1.86893 A57 1.91329 0.00005 -0.00013 0.00023 0.00010 1.91339 A58 1.92855 -0.00002 -0.00013 -0.00008 -0.00022 1.92833 A59 1.99690 -0.00002 0.00014 0.00015 0.00029 1.99718 A60 1.89749 0.00000 -0.00017 -0.00031 -0.00049 1.89701 A61 1.92512 0.00006 -0.00006 0.00046 0.00040 1.92552 A62 1.89001 0.00000 -0.00004 -0.00022 -0.00027 1.88975 A63 1.89028 -0.00006 0.00047 -0.00016 0.00031 1.89059 A64 1.85883 0.00002 -0.00037 0.00008 -0.00030 1.85853 A65 1.96027 -0.00005 -0.00028 -0.00059 -0.00087 1.95940 A66 1.99134 0.00005 -0.00010 -0.00015 -0.00024 1.99109 A67 1.98785 -0.00001 0.00080 0.00061 0.00141 1.98926 A68 1.90304 -0.00007 0.00017 -0.00031 -0.00014 1.90290 A69 2.01854 -0.00004 0.00034 0.00003 0.00037 2.01891 A70 1.90699 -0.00005 0.00002 -0.00016 -0.00015 1.90684 A71 1.87511 0.00004 -0.00014 -0.00005 -0.00018 1.87493 A72 1.87916 0.00008 -0.00030 0.00033 0.00003 1.87919 A73 1.87626 0.00005 -0.00014 0.00020 0.00006 1.87632 A74 1.95614 -0.00014 -0.00012 -0.00064 -0.00079 1.95535 A75 1.95884 0.00009 -0.00052 0.00036 -0.00015 1.95870 A76 1.86345 0.00009 0.00040 0.00040 0.00079 1.86424 A77 1.90223 -0.00002 0.00072 -0.00042 0.00030 1.90253 A78 1.94502 0.00007 -0.00071 0.00026 -0.00042 1.94460 A79 1.83466 -0.00008 0.00021 0.00011 0.00032 1.83499 A80 1.99176 0.00004 -0.00104 -0.00061 -0.00168 1.99008 A81 1.88680 0.00007 0.00130 0.00155 0.00286 1.88967 A82 1.86957 -0.00017 0.00058 -0.00133 -0.00075 1.86882 A83 1.94941 -0.00015 -0.00114 -0.00188 -0.00301 1.94639 A84 1.88776 0.00012 0.00041 0.00179 0.00222 1.88998 A85 1.87344 0.00009 0.00001 0.00056 0.00056 1.87399 A86 2.09844 -0.00002 -0.00043 -0.00036 -0.00081 2.09763 A87 2.04894 -0.00004 0.00042 -0.00002 0.00040 2.04934 A88 2.13327 0.00005 0.00024 0.00059 0.00081 2.13408 A89 2.09317 -0.00003 -0.00078 -0.00072 -0.00152 2.09165 A90 2.08338 -0.00001 0.00076 0.00046 0.00122 2.08460 A91 2.10663 0.00004 0.00003 0.00026 0.00029 2.10692 A92 2.03782 0.00079 0.00059 0.00240 0.00298 2.04080 A93 2.16674 0.00003 0.00058 -0.00004 0.00054 2.16728 A94 1.92478 0.00004 -0.00015 0.00009 -0.00007 1.92471 A95 2.19166 -0.00007 -0.00040 -0.00006 -0.00047 2.19119 A96 1.92537 -0.00015 0.00051 -0.00068 -0.00017 1.92520 A97 1.91658 0.00006 0.00021 0.00041 0.00062 1.91721 A98 1.91020 0.00005 -0.00027 0.00030 0.00003 1.91024 A99 1.87386 -0.00008 0.00059 -0.00062 -0.00003 1.87382 A100 1.92329 0.00008 -0.00063 0.00017 -0.00046 1.92283 A101 1.91428 0.00003 -0.00039 0.00040 0.00001 1.91429 A102 1.88008 0.00008 0.00027 -0.00013 0.00011 1.88019 D1 -0.94470 0.00005 0.00088 0.00571 0.00659 -0.93811 D2 2.19591 0.00005 0.00433 0.00563 0.00996 2.20587 D3 1.11843 0.00000 0.00143 0.00548 0.00691 1.12534 D4 -2.02414 -0.00001 0.00489 0.00539 0.01028 -2.01386 D5 -3.06252 0.00000 0.00093 0.00499 0.00592 -3.05661 D6 0.07809 -0.00001 0.00438 0.00490 0.00928 0.08737 D7 -3.08196 0.00007 0.00145 0.00163 0.00309 -3.07887 D8 0.06059 0.00008 -0.00190 0.00172 -0.00018 0.06041 D9 1.09938 0.00003 -0.00035 -0.00062 -0.00097 1.09841 D10 -2.14742 0.00003 -0.00003 -0.00011 -0.00014 -2.14756 D11 3.10525 -0.00002 0.00050 -0.00009 0.00041 3.10566 D12 0.04072 -0.00003 0.00192 0.00000 0.00192 0.04264 D13 0.06760 -0.00002 0.00017 -0.00059 -0.00042 0.06718 D14 -2.99693 -0.00003 0.00159 -0.00050 0.00109 -2.99584 D15 -3.00384 0.00002 0.00018 0.00048 0.00066 -3.00318 D16 0.08629 -0.00002 0.00003 -0.00045 -0.00042 0.08586 D17 0.03740 0.00003 0.00045 0.00096 0.00141 0.03881 D18 3.12753 -0.00001 0.00030 0.00003 0.00033 3.12786 D19 -0.16329 0.00002 -0.00121 0.00044 -0.00078 -0.16406 D20 3.12383 -0.00004 0.00082 -0.00006 0.00076 3.12458 D21 2.91161 0.00004 -0.00247 0.00038 -0.00209 2.90952 D22 -0.08446 -0.00002 -0.00044 -0.00012 -0.00056 -0.08502 D23 2.94779 0.00002 0.00188 0.00021 0.00210 2.94989 D24 -0.12128 -0.00001 0.00324 0.00029 0.00354 -0.11775 D25 0.14285 -0.00004 0.00159 -0.00061 0.00098 0.14383 D26 -2.87018 -0.00006 0.00259 -0.00135 0.00125 -2.86893 D27 3.11236 0.00003 -0.00077 0.00002 -0.00075 3.11161 D28 0.09932 0.00002 0.00023 -0.00072 -0.00048 0.09884 D29 2.36278 0.00011 -0.00313 -0.00053 -0.00366 2.35911 D30 -1.84472 0.00014 -0.00323 0.00002 -0.00321 -1.84794 D31 0.23221 0.00004 -0.00233 -0.00010 -0.00243 0.22978 D32 -0.62575 0.00004 -0.00099 -0.00109 -0.00209 -0.62784 D33 1.44993 0.00007 -0.00109 -0.00055 -0.00164 1.44829 D34 -2.75632 -0.00003 -0.00020 -0.00066 -0.00086 -2.75718 D35 -0.03337 0.00005 -0.00093 0.00097 0.00004 -0.03333 D36 3.13075 0.00004 -0.00046 0.00030 -0.00016 3.13059 D37 2.97083 0.00004 -0.00193 0.00172 -0.00022 2.97062 D38 -0.14823 0.00003 -0.00146 0.00104 -0.00042 -0.14865 D39 -0.04775 0.00000 0.00089 0.00283 0.00372 -0.04403 D40 2.06129 0.00002 0.00083 0.00386 0.00469 2.06599 D41 -2.19437 0.00005 0.00040 0.00371 0.00410 -2.19027 D42 -3.05019 0.00000 0.00191 0.00206 0.00397 -3.04623 D43 -0.94115 0.00002 0.00185 0.00309 0.00493 -0.93621 D44 1.08637 0.00005 0.00141 0.00293 0.00435 1.09072 D45 -0.05459 -0.00004 -0.00006 -0.00117 -0.00124 -0.05583 D46 3.13981 0.00000 0.00009 -0.00022 -0.00013 3.13968 D47 3.06464 -0.00002 -0.00054 -0.00050 -0.00104 3.06360 D48 -0.02414 0.00002 -0.00038 0.00045 0.00007 -0.02407 D49 0.55742 -0.00003 -0.00112 -0.00298 -0.00410 0.55332 D50 -1.63458 0.00000 -0.00097 -0.00238 -0.00335 -1.63793 D51 2.63736 0.00004 -0.00132 -0.00222 -0.00354 2.63382 D52 -1.54194 -0.00009 -0.00076 -0.00420 -0.00496 -1.54689 D53 2.54925 -0.00006 -0.00062 -0.00359 -0.00421 2.54504 D54 0.53801 -0.00003 -0.00097 -0.00343 -0.00440 0.53361 D55 2.74799 -0.00002 -0.00095 -0.00370 -0.00465 2.74335 D56 0.55599 0.00000 -0.00081 -0.00310 -0.00390 0.55209 D57 -1.45525 0.00004 -0.00115 -0.00293 -0.00409 -1.45934 D58 -1.07945 -0.00001 0.00030 0.00121 0.00151 -1.07793 D59 1.06574 0.00001 0.00042 0.00018 0.00059 1.06633 D60 -3.11071 0.00001 0.00039 0.00135 0.00174 -3.10896 D61 1.10275 -0.00002 0.00025 0.00064 0.00088 1.10364 D62 -3.03524 0.00000 0.00037 -0.00040 -0.00004 -3.03528 D63 -0.92850 0.00000 0.00034 0.00077 0.00111 -0.92739 D64 3.13239 0.00001 0.00015 0.00106 0.00121 3.13360 D65 -1.00561 0.00003 0.00027 0.00002 0.00029 -1.00532 D66 1.10113 0.00003 0.00025 0.00119 0.00144 1.10257 D67 1.20622 0.00007 -0.00093 -0.00153 -0.00247 1.20375 D68 -2.78107 0.00006 -0.00014 -0.00135 -0.00149 -2.78256 D69 -1.00450 0.00002 -0.00071 -0.00137 -0.00208 -1.00658 D70 1.29139 0.00000 0.00008 -0.00119 -0.00110 1.29029 D71 -3.05430 -0.00004 -0.00042 -0.00207 -0.00249 -3.05678 D72 -0.75840 -0.00005 0.00038 -0.00189 -0.00151 -0.75991 D73 1.04657 -0.00005 0.00087 0.00092 0.00180 1.04837 D74 -1.07153 -0.00005 0.00048 0.00035 0.00083 -1.07070 D75 2.98072 0.00001 0.00061 0.00044 0.00104 2.98177 D76 -1.16181 0.00001 0.00013 0.00200 0.00214 -1.15968 D77 3.00328 0.00001 -0.00026 0.00143 0.00116 3.00444 D78 0.77234 0.00007 -0.00013 0.00152 0.00138 0.77372 D79 3.04958 -0.00005 0.00133 0.00158 0.00292 3.05249 D80 0.93148 -0.00005 0.00094 0.00100 0.00194 0.93343 D81 -1.29945 0.00001 0.00107 0.00110 0.00216 -1.29729 D82 -2.78705 -0.00012 -0.00288 -0.00112 -0.00399 -2.79103 D83 0.35269 -0.00004 -0.00437 -0.00313 -0.00749 0.34520 D84 -0.67821 -0.00008 -0.00257 -0.00189 -0.00445 -0.68266 D85 2.46152 0.00001 -0.00405 -0.00390 -0.00795 2.45357 D86 1.40331 -0.00008 -0.00352 -0.00223 -0.00574 1.39756 D87 -1.74014 0.00001 -0.00501 -0.00424 -0.00925 -1.74939 D88 1.04260 0.00001 -0.00027 -0.00134 -0.00162 1.04098 D89 3.08168 -0.00001 -0.00026 -0.00148 -0.00175 3.07994 D90 -1.07965 0.00000 -0.00032 -0.00123 -0.00155 -1.08121 D91 3.09555 0.00000 -0.00045 -0.00116 -0.00161 3.09394 D92 -1.14855 -0.00002 -0.00043 -0.00130 -0.00173 -1.15028 D93 0.97329 -0.00001 -0.00049 -0.00104 -0.00154 0.97176 D94 -0.90935 0.00003 -0.00118 -0.00129 -0.00248 -0.91183 D95 1.12973 0.00001 -0.00117 -0.00143 -0.00260 1.12713 D96 -3.03161 0.00002 -0.00123 -0.00118 -0.00241 -3.03401 D97 1.83815 0.00000 0.00346 0.00040 0.00386 1.84201 D98 -2.29765 -0.00006 0.00392 -0.00037 0.00356 -2.29409 D99 -0.29622 -0.00006 0.00414 0.00019 0.00433 -0.29189 D100 -0.15879 -0.00002 0.00399 0.00091 0.00490 -0.15389 D101 1.98859 -0.00008 0.00446 0.00014 0.00460 1.99319 D102 -2.29316 -0.00008 0.00467 0.00070 0.00537 -2.28779 D103 -2.36176 -0.00003 0.00445 0.00073 0.00518 -2.35658 D104 -0.21438 -0.00009 0.00491 -0.00004 0.00488 -0.20951 D105 1.78705 -0.00009 0.00513 0.00052 0.00565 1.79270 D106 -0.86977 -0.00004 -0.00028 0.00011 -0.00017 -0.86994 D107 1.24517 -0.00005 -0.00037 -0.00031 -0.00068 1.24449 D108 -3.00588 0.00000 -0.00096 -0.00014 -0.00110 -3.00698 D109 -2.99654 0.00002 -0.00053 0.00063 0.00011 -2.99644 D110 -0.88160 0.00000 -0.00062 0.00021 -0.00040 -0.88200 D111 1.15053 0.00006 -0.00120 0.00038 -0.00082 1.14971 D112 1.23043 0.00002 -0.00022 0.00080 0.00059 1.23101 D113 -2.93781 0.00001 -0.00031 0.00038 0.00008 -2.93774 D114 -0.90568 0.00006 -0.00089 0.00055 -0.00034 -0.90602 D115 0.88028 0.00002 0.00071 0.00107 0.00178 0.88206 D116 -1.41737 0.00001 0.00037 0.00127 0.00163 -1.41573 D117 -1.23878 0.00003 0.00087 0.00154 0.00241 -1.23637 D118 2.74676 0.00002 0.00053 0.00173 0.00226 2.74902 D119 3.03523 0.00005 0.00109 0.00165 0.00274 3.03797 D120 0.73759 0.00003 0.00075 0.00185 0.00259 0.74018 D121 3.00637 -0.00001 0.00573 0.00110 0.00683 3.01320 D122 -1.16228 -0.00004 0.00592 0.00082 0.00674 -1.15554 D123 0.95682 -0.00004 0.00599 0.00098 0.00696 0.96378 D124 -0.99438 -0.00005 0.00601 0.00069 0.00670 -0.98768 D125 1.12016 -0.00007 0.00619 0.00041 0.00660 1.12676 D126 -3.04393 -0.00007 0.00626 0.00057 0.00683 -3.03710 D127 -0.57156 -0.00005 -0.00543 -0.00290 -0.00833 -0.57989 D128 -2.75188 0.00006 -0.00421 -0.00120 -0.00540 -2.75728 D129 1.51734 0.00001 -0.00515 -0.00194 -0.00709 1.51025 D130 -2.75058 -0.00006 -0.00520 -0.00261 -0.00781 -2.75839 D131 1.35228 0.00005 -0.00398 -0.00091 -0.00488 1.34740 D132 -0.66169 0.00000 -0.00492 -0.00165 -0.00657 -0.66826 D133 1.51567 0.00002 -0.00549 -0.00264 -0.00815 1.50752 D134 -0.66465 0.00013 -0.00427 -0.00094 -0.00522 -0.66988 D135 -2.67862 0.00007 -0.00521 -0.00168 -0.00691 -2.68553 D136 0.26837 0.00005 -0.00465 -0.00028 -0.00493 0.26345 D137 -1.87297 0.00012 -0.00434 0.00009 -0.00422 -1.87719 D138 2.35213 0.00016 -0.00495 0.00039 -0.00456 2.34757 D139 0.74065 0.00005 0.00332 0.00277 0.00607 0.74672 D140 -2.47573 0.00000 0.00637 0.00590 0.01226 -2.46347 D141 2.88731 0.00005 0.00335 0.00288 0.00622 2.89354 D142 -0.32907 0.00000 0.00640 0.00601 0.01241 -0.31665 D143 -1.33798 0.00015 0.00295 0.00359 0.00653 -1.33145 D144 1.72883 0.00010 0.00600 0.00672 0.01272 1.74155 D145 -2.49784 0.00030 0.01819 0.03856 0.05673 -2.44110 D146 1.58006 0.00030 0.01936 0.03952 0.05890 1.63897 D147 -0.48640 0.00018 0.01951 0.03807 0.05757 -0.42883 D148 -0.06781 0.00002 0.00094 -0.00011 0.00084 -0.06698 D149 3.07566 -0.00007 0.00244 0.00193 0.00438 3.08004 D150 -3.13091 0.00007 -0.00227 -0.00337 -0.00564 -3.13655 D151 0.01257 -0.00002 -0.00076 -0.00133 -0.00209 0.01047 D152 0.00357 0.00010 -0.00022 0.00594 0.00572 0.00929 D153 -3.13541 0.00012 0.00010 0.00571 0.00581 -3.12960 D154 -0.94945 0.00004 -0.00279 -0.00490 -0.00769 -0.95714 D155 1.11249 -0.00011 -0.00163 -0.00582 -0.00745 1.10504 D156 -3.06842 0.00000 -0.00216 -0.00487 -0.00703 -3.07545 D157 2.19480 0.00006 -0.00247 -0.00513 -0.00760 2.18720 D158 -2.02644 -0.00009 -0.00132 -0.00605 -0.00736 -2.03381 D159 0.07583 0.00001 -0.00184 -0.00510 -0.00694 0.06889 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.193111 0.001800 NO RMS Displacement 0.020030 0.001200 NO Predicted change in Energy=-2.609402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241480 0.300527 -0.190211 2 6 0 0.056903 0.141605 1.298617 3 8 0 1.273562 0.247359 1.928573 4 6 0 1.312311 0.049954 3.307598 5 6 0 0.973498 -1.161318 3.899394 6 6 0 1.072772 -1.309506 5.273328 7 6 0 1.675262 -0.367844 6.089669 8 6 0 2.037410 0.851899 5.492579 9 6 0 1.824906 1.060289 4.128315 10 1 0 2.101713 2.001957 3.663608 11 1 0 2.504771 1.633580 6.086145 12 6 0 2.051319 -0.776844 7.501272 13 6 0 1.648174 -2.229633 7.891150 14 6 0 1.673835 -3.224101 6.682671 15 6 0 0.627791 -2.697356 5.663286 16 6 0 -0.768046 -2.705633 6.334910 17 1 0 -1.517899 -2.291217 5.649322 18 1 0 -1.052638 -3.749041 6.532326 19 6 0 -0.757926 -1.893158 7.642818 20 7 0 0.336118 -2.233701 8.560741 21 6 0 0.084237 -3.420137 9.367593 22 1 0 -0.846797 -3.280007 9.927933 23 1 0 -0.005703 -4.369998 8.808020 24 1 0 0.895262 -3.541479 10.094947 25 1 0 -0.679249 -0.827898 7.394213 26 1 0 -1.706562 -2.018692 8.176079 27 6 0 0.605173 -3.383127 4.261179 28 6 0 1.799185 -4.341934 4.066129 29 6 0 3.063783 -3.898954 4.763261 30 6 0 3.010371 -3.412226 6.006320 31 1 0 3.921749 -3.143722 6.538109 32 1 0 4.003926 -4.054617 4.240958 33 8 0 2.009799 -4.519407 2.651103 34 6 0 2.320727 -5.771889 2.227838 35 8 0 2.419735 -6.731893 2.958961 36 6 0 2.524432 -5.783185 0.731661 37 1 0 1.645615 -5.371912 0.225626 38 1 0 3.379079 -5.151063 0.467946 39 1 0 2.706676 -6.805318 0.397687 40 1 0 1.501708 -5.315082 4.477804 41 1 0 -0.323903 -3.930890 4.083799 42 8 0 0.612661 -2.312349 3.266743 43 1 0 1.341736 -4.201304 7.067179 44 1 0 2.373409 -2.579401 8.636229 45 1 0 3.141732 -0.680234 7.594027 46 1 0 1.623138 -0.104533 8.254276 47 8 0 -0.983874 -0.051605 1.873097 48 1 0 0.775732 1.229818 -0.411455 49 1 0 0.846412 -0.526199 -0.577628 50 1 0 -0.733708 0.302650 -0.678079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508620 0.000000 3 O 2.357386 1.374150 0.000000 4 C 3.666625 2.370750 1.393622 0.000000 5 C 4.404284 3.049885 2.441014 1.390035 0.000000 6 C 5.756172 4.351556 3.694798 2.402000 1.385463 7 C 6.476060 5.082599 4.225466 2.836584 2.432978 8 C 5.985272 4.692147 3.694736 2.437832 2.779063 9 C 4.661989 3.460781 2.409087 1.398966 2.390154 10 H 4.605134 3.638041 2.602844 2.135467 3.366716 11 H 6.803834 5.580185 4.552240 3.413232 3.864988 12 C 7.974657 6.579831 5.719167 4.337813 3.779291 13 C 8.584224 7.184456 6.467469 5.130134 4.186956 14 C 7.855645 6.552136 5.900229 4.716063 3.534427 15 C 6.587865 5.237933 4.799630 3.683143 2.364368 16 C 7.254884 5.843933 5.683672 4.591923 3.368919 17 H 6.626665 5.227548 5.299113 4.356012 3.247457 18 H 7.954008 6.615128 6.525103 5.515815 4.211159 19 C 8.195572 6.712160 6.431279 5.182248 4.188870 20 N 9.111006 7.645815 7.142837 5.810641 4.825393 21 C 10.257665 8.820155 8.378785 7.090362 5.982829 22 H 10.788022 9.326800 8.995999 7.718757 6.644215 23 H 10.141157 8.760686 8.383514 7.178285 5.945508 24 H 10.998769 9.573054 9.010442 7.690281 6.637481 25 H 7.722990 6.215959 5.902785 4.630049 3.880270 26 H 8.897666 7.421333 7.283369 6.090566 5.119360 27 C 5.789340 4.636929 4.366718 3.632548 2.281005 28 C 6.488091 5.549486 5.089896 4.483425 3.290270 29 C 7.080814 6.113200 5.332191 4.558562 3.551086 30 C 7.736167 6.596602 5.747789 4.706718 3.695209 31 H 8.406992 7.292646 6.305564 5.238791 4.425486 32 H 7.263507 6.468743 5.595445 4.996344 4.203729 33 O 5.867860 5.231448 4.877104 4.668675 3.729465 34 C 6.858897 6.399825 6.116981 6.006383 5.085910 35 O 8.007310 7.455514 7.147403 6.880507 5.831579 36 C 6.563023 6.443079 6.274132 6.490778 5.813913 37 H 5.858420 5.837310 5.883422 6.245500 5.628269 38 H 6.324360 6.303904 5.975750 6.275806 5.786167 39 H 7.544259 7.489507 7.357831 7.576713 6.864444 40 H 7.410371 6.478435 6.123020 5.494439 4.226975 41 H 6.040837 4.948482 4.965346 4.373420 3.063949 42 O 4.349187 3.194413 2.963037 2.464072 1.362102 43 H 8.610851 7.334028 6.797097 5.675254 4.405902 44 H 9.526025 8.161534 7.361582 6.036037 5.138902 45 H 8.364671 7.058596 6.037206 4.717354 4.310800 46 H 8.566354 7.134064 6.345120 4.958841 4.528115 47 O 2.425434 1.204398 2.277822 2.709349 3.027977 48 H 1.094512 2.150644 2.586270 3.938446 4.933566 49 H 1.095222 2.142331 2.657422 3.955250 4.523633 50 H 1.090417 2.135024 3.290414 4.487279 5.100100 6 7 8 9 10 6 C 0.000000 7 C 1.384246 0.000000 8 C 2.377031 1.405504 0.000000 9 C 2.737278 2.430816 1.396352 0.000000 10 H 3.823050 3.418127 2.161458 1.085963 0.000000 11 H 3.372396 2.166517 1.087093 2.150343 2.483313 12 C 2.490987 1.517011 2.586087 3.847487 4.738348 13 C 2.833852 2.590816 3.924347 5.001375 5.998681 14 C 2.452183 2.917167 4.261724 4.990346 6.050580 15 C 1.508709 2.589523 3.822746 4.231916 5.315516 16 C 2.542585 3.390451 4.608269 5.076872 6.126400 17 H 2.795837 3.753605 4.748050 4.971961 5.956173 18 H 3.471854 4.366908 5.638983 6.098293 7.159152 19 C 3.050670 3.264852 4.469091 5.267409 6.259678 20 N 3.493405 3.373563 4.672146 5.719551 6.711188 21 C 4.711154 4.753172 6.089410 7.110146 8.124332 22 H 5.406752 5.438175 6.712948 7.720863 8.708308 23 H 4.798309 5.121749 6.514191 7.398566 8.456240 24 H 5.316128 5.169391 6.464369 7.592180 8.575974 25 H 2.792790 2.730789 3.717280 4.527928 5.446031 26 H 4.080883 4.302922 5.427596 6.191590 7.143597 27 C 2.354356 3.685159 4.637143 4.609701 5.621019 28 C 3.343744 4.461331 5.391421 5.402642 6.363844 29 C 3.305985 4.019464 4.914871 5.150929 6.079110 30 C 2.951779 3.325316 4.403788 4.993557 5.968864 31 H 3.616723 3.599069 4.539698 5.279920 6.168736 32 H 4.146454 4.736317 5.432093 5.560852 6.374468 33 O 4.249416 5.401030 6.076650 5.774889 6.600136 34 C 5.544840 6.673385 7.390086 7.108889 7.908355 35 O 6.047551 7.131388 8.004954 7.901854 8.767999 36 C 6.538185 7.665198 8.180946 7.672009 8.329672 37 H 6.504658 7.708994 8.162728 7.525711 8.148724 38 H 6.570260 7.575352 7.942454 7.375273 7.937860 39 H 7.526318 8.654684 9.221649 8.750021 9.412774 40 H 4.106273 5.206092 6.272831 6.393117 7.386608 41 H 3.199583 4.551426 5.516841 5.434264 6.423306 42 O 2.289930 3.588751 4.122708 3.685990 4.581268 43 H 3.413611 3.970162 5.338370 6.046051 7.116341 44 H 3.822747 3.444323 4.665754 5.819750 6.766803 45 H 3.172101 2.123962 2.825428 4.095682 4.870727 46 H 3.262042 2.181186 2.951840 4.291978 5.073516 47 O 4.168174 4.995047 4.800534 3.769822 4.116296 48 H 6.233230 6.754724 6.049155 4.662512 4.354373 49 H 5.907495 6.720486 6.337590 5.061650 5.094648 50 H 6.425081 7.214923 6.786589 5.497449 5.456877 11 12 13 14 15 11 H 0.000000 12 C 2.831669 0.000000 13 C 4.349278 1.557283 0.000000 14 C 4.964209 2.608001 1.565263 0.000000 15 C 4.739079 3.015459 2.494660 1.552680 0.000000 16 C 5.440771 3.609633 2.913174 2.520423 1.549035 17 H 5.637084 4.296785 3.879898 3.482133 2.183834 18 H 6.467368 4.405379 3.383695 2.780614 2.164512 19 C 5.050376 3.026226 2.442171 2.933726 2.546663 20 N 5.077652 2.487332 1.473045 2.509487 2.948779 21 C 6.493608 3.786762 2.458268 3.126349 3.813103 22 H 7.080656 4.533606 3.387720 4.109554 4.549847 23 H 7.053654 4.341623 2.856067 2.941264 3.617790 24 H 6.741086 3.963184 2.672926 3.514332 4.519259 25 H 4.231773 2.733142 2.762011 3.432941 2.863448 26 H 5.953338 4.014874 3.373416 3.887204 3.496272 27 C 5.666244 4.402527 3.949062 2.651594 1.560992 28 C 6.347054 4.957182 4.372117 2.848080 2.574435 29 C 5.715895 4.274267 3.817626 2.464045 2.861458 30 C 5.071702 3.178034 2.608964 1.509693 2.511055 31 H 5.003470 3.166750 2.799182 2.253991 3.437254 32 H 6.165044 5.018577 4.712116 3.475780 3.906848 33 O 7.064259 6.126388 5.729915 4.247850 3.781938 34 C 8.352327 7.268573 6.713643 5.172545 4.911322 35 O 8.931274 7.498728 6.722510 5.169815 5.177057 36 C 9.147639 8.432966 8.040762 6.533525 6.118865 37 H 9.173917 8.614770 8.284575 6.804948 6.144701 38 H 8.852117 8.388350 8.163011 6.726355 6.370387 39 H 10.179112 9.339856 8.843603 7.307045 6.994544 40 H 7.202555 5.480788 4.603518 3.043562 3.003596 41 H 6.555464 5.221954 4.612947 3.353303 2.218581 42 O 5.205714 4.728504 4.739649 3.691334 2.427319 43 H 6.030005 3.524042 2.158777 1.101390 2.177727 44 H 4.926398 2.154317 1.097017 2.172886 3.449564 45 H 2.834284 1.098608 2.172472 3.075151 3.757186 46 H 2.915323 1.096520 2.156047 3.493454 3.798247 47 O 5.723658 6.435426 6.920148 6.345088 4.895201 48 H 6.735830 8.262268 9.036715 8.424406 7.235127 49 H 7.198658 8.172102 8.675524 7.789432 6.611409 50 H 7.616682 8.707667 9.247568 8.509693 7.146091 16 17 18 19 20 16 C 0.000000 17 H 1.097293 0.000000 18 H 1.099394 1.766753 0.000000 19 C 1.539754 2.170262 2.182740 0.000000 20 N 2.529076 3.452109 2.887797 1.468157 0.000000 21 C 3.230182 4.203195 3.072361 2.452703 1.456738 22 H 3.639495 4.442364 3.434023 2.674509 2.088841 23 H 3.076940 4.072524 2.580784 2.838710 2.177557 24 H 4.195606 5.210574 4.065669 3.385694 2.092059 25 H 2.157753 2.426784 3.068444 1.096710 2.089985 26 H 2.177752 2.548405 2.474601 1.095462 2.089673 27 C 2.577807 2.761638 2.835549 3.938721 4.458677 28 C 3.796779 4.208918 3.816614 5.032696 5.175593 29 C 4.310106 4.935761 4.482966 5.188499 4.963273 30 C 3.857938 4.678605 4.110738 4.380154 3.881446 31 H 4.714593 5.577318 5.011084 4.968264 4.216151 32 H 5.382946 5.965201 5.559908 6.238572 5.952233 33 O 4.957482 5.137976 5.003586 6.282889 6.553585 34 C 5.984186 6.209402 5.830961 7.337892 7.520845 35 O 6.145710 6.516334 5.807212 7.446435 7.480317 36 C 7.190837 7.260694 7.112024 8.583139 8.870291 37 H 7.089298 6.993924 7.049024 8.537767 9.002072 38 H 7.589469 7.681522 7.640843 8.899862 9.124909 39 H 8.008229 8.111955 7.817100 9.414069 9.651668 40 H 3.925538 4.431054 3.632936 5.180041 5.246322 41 H 2.601157 2.562229 2.561133 4.123996 4.833124 42 O 3.387429 3.196313 3.937174 4.604809 5.301800 43 H 2.687830 3.719713 2.494721 3.172929 2.667107 44 H 3.896248 4.913955 4.187155 3.356047 2.067792 45 H 4.579737 5.299935 5.304482 4.084225 3.349517 46 H 4.020877 4.629632 4.838112 3.040152 2.506730 47 O 5.195981 4.422772 5.948460 6.060697 7.157409 48 H 7.961436 7.375056 8.737739 8.773620 9.627541 49 H 7.425604 6.890585 8.033962 8.486354 9.310519 50 H 7.631052 6.883248 8.276948 8.605782 9.640197 21 22 23 24 25 21 C 0.000000 22 H 1.095646 0.000000 23 H 1.106096 1.774746 0.000000 24 H 1.096142 1.769471 1.776052 0.000000 25 H 3.346168 3.529964 3.872852 4.139633 0.000000 26 H 2.567238 2.323597 2.970002 3.573572 1.756325 27 C 5.133050 5.850722 4.692638 5.843121 4.242032 28 C 5.647680 6.518409 5.073849 6.148533 5.437576 29 C 5.505164 6.507654 5.099382 5.766901 5.510316 30 C 4.456510 5.502206 4.226530 4.605135 4.713628 31 H 4.775865 5.852222 4.699056 4.687102 5.221602 32 H 6.484513 7.514733 6.085609 6.648029 6.502834 33 O 7.073006 7.915080 6.480139 7.590082 6.584474 34 C 7.842750 8.691037 7.118733 8.300486 7.754632 35 O 7.582404 8.435183 6.758165 7.963985 8.008265 36 C 9.279972 10.109525 8.580575 9.764762 8.899890 37 H 9.477494 10.233422 8.797055 10.065635 8.800096 38 H 9.646545 10.528544 9.034581 10.071706 9.117728 39 H 9.939611 10.764784 9.166324 10.390896 9.805377 40 H 5.432318 6.273827 4.681479 5.921633 5.778999 41 H 5.324089 5.903470 4.755242 6.145884 4.551227 42 O 6.223086 6.887513 5.943236 6.943702 4.572596 43 H 2.735587 3.717846 2.207845 3.130829 3.946036 44 H 2.545985 3.539643 2.982603 2.288749 3.732169 45 H 4.472234 5.302292 4.999448 4.414516 3.829050 46 H 3.821115 4.357217 4.599342 3.966165 2.562021 47 O 8.285852 8.678810 8.227910 9.127386 5.583740 48 H 10.850347 11.396231 10.815143 11.539673 8.202416 49 H 10.385722 10.991689 10.177981 11.090453 8.122125 50 H 10.744473 11.195343 10.599515 11.553742 8.151258 26 27 28 29 30 26 H 0.000000 27 C 4.746814 0.000000 28 C 5.880426 1.543704 0.000000 29 C 6.159456 2.561821 1.510441 0.000000 30 C 5.375802 2.971757 2.468941 1.336021 0.000000 31 H 5.968795 4.030061 3.471552 2.111058 1.088808 32 H 7.227713 3.464509 2.230246 1.086692 2.125163 33 O 7.112684 2.420010 1.441579 2.440708 3.672121 34 C 8.104758 3.575442 2.386647 3.238578 4.507831 35 O 8.152233 4.025250 2.706068 3.419918 4.544825 36 C 9.353720 4.679886 3.704303 4.482748 5.803414 37 H 9.256937 4.617735 3.979183 4.977041 6.254546 38 H 9.751452 5.020834 4.012191 4.485190 5.816622 39 H 10.143561 5.572637 4.511016 5.256683 6.562169 40 H 5.902239 2.140829 1.097718 2.127671 2.869371 41 H 4.723876 1.093019 2.162585 3.455301 3.883617 42 O 5.437519 1.461344 2.483159 3.280989 3.803160 43 H 3.909677 3.014228 3.038970 2.892213 2.128946 44 H 4.143947 4.786825 4.931742 4.149424 2.831208 45 H 5.063221 4.984740 5.258950 4.287129 3.162570 46 H 3.841487 5.265952 5.960465 5.353529 4.233031 47 O 6.642236 4.396253 5.564327 6.287978 6.658175 48 H 9.511065 6.568247 7.220848 7.636569 8.229825 49 H 9.239730 5.624437 6.085400 6.694574 7.507346 50 H 9.204955 6.306650 7.105999 7.853827 8.514671 31 32 33 34 35 31 H 0.000000 32 H 2.472526 0.000000 33 O 4.544983 2.592336 0.000000 34 C 5.296127 3.136053 1.358139 0.000000 35 O 5.285955 3.364667 2.271105 1.210765 0.000000 36 C 6.529480 4.182346 2.355046 1.510024 2.423195 37 H 7.070577 4.839399 2.596601 2.150491 3.149592 38 H 6.416447 3.978473 2.653318 2.145404 3.102341 39 H 7.251791 4.901015 3.284648 2.136911 2.578343 40 H 3.849190 2.811754 2.056232 2.437582 2.270905 41 H 4.966772 4.332448 2.800917 3.718593 4.079023 42 O 4.726847 3.935132 2.683675 3.995651 4.784623 43 H 2.838109 3.885395 4.477635 5.181156 4.944028 44 H 2.667943 4.914596 6.302187 7.159764 7.033968 45 H 2.791444 4.834554 6.360268 7.442780 7.656872 46 H 4.179176 6.113758 7.143960 8.302018 8.520377 47 O 7.442355 6.819751 5.434024 6.615729 7.575612 48 H 8.793277 7.745414 6.629915 7.640470 8.800642 49 H 8.181860 6.755620 5.265347 6.128744 7.313921 50 H 9.253330 8.101103 6.470125 7.394183 8.523911 36 37 38 39 40 36 C 0.000000 37 H 1.094320 0.000000 38 H 1.095237 1.764197 0.000000 39 H 1.090645 1.791677 1.787071 0.000000 40 H 3.911352 4.254991 4.430619 4.507783 0.000000 41 H 4.772928 4.565199 5.317452 5.570832 2.324668 42 O 4.704063 4.435799 4.852281 5.727404 3.357600 43 H 6.636257 6.947626 6.971563 7.288763 2.823288 44 H 8.530489 8.891909 8.622394 9.265151 5.053347 45 H 8.573986 8.862480 8.415800 9.460087 5.820854 46 H 9.468324 9.602344 9.443397 10.382705 6.436327 47 O 6.816311 6.159061 6.856696 7.836429 6.377052 48 H 7.317573 6.689201 6.947403 8.303413 8.201683 49 H 5.671498 4.976432 5.375593 6.621114 6.994298 50 H 7.045582 6.219205 6.926137 7.969738 7.946013 41 42 43 44 45 41 H 0.000000 42 O 2.040689 0.000000 43 H 3.427540 4.306160 0.000000 44 H 5.461376 5.657114 2.481298 0.000000 45 H 5.907545 5.271185 3.989422 2.298552 0.000000 46 H 5.985387 5.547162 4.274567 2.614147 1.753137 47 O 4.513493 3.098731 7.043220 7.962478 7.081302 48 H 6.931769 5.109078 9.259990 9.946020 8.563528 49 H 5.889861 4.245487 8.496753 9.562559 8.489298 50 H 6.384849 4.920625 9.196852 10.233119 9.187646 46 47 48 49 50 46 H 0.000000 47 O 6.893385 0.000000 48 H 8.808717 3.155540 0.000000 49 H 8.876015 3.095358 1.765278 0.000000 50 H 9.247026 2.587775 1.791406 1.787137 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.742540 -2.675302 -0.569632 2 6 0 -3.242583 -2.579579 -0.699633 3 8 0 -2.682935 -2.388179 0.540710 4 6 0 -1.303965 -2.199258 0.610929 5 6 0 -0.666939 -1.113758 0.020942 6 6 0 0.702502 -0.957603 0.161498 7 6 0 1.462811 -1.729110 1.023381 8 6 0 0.819026 -2.817033 1.637714 9 6 0 -0.535923 -3.059480 1.402912 10 1 0 -1.036520 -3.900032 1.874281 11 1 0 1.368028 -3.464802 2.316511 12 6 0 2.860623 -1.252396 1.370061 13 6 0 3.305139 0.053108 0.646740 14 6 0 2.120115 1.033744 0.356710 15 6 0 1.147908 0.274665 -0.586386 16 6 0 1.895145 -0.066568 -1.899666 17 1 0 1.242456 -0.646790 -2.564039 18 1 0 2.131677 0.872992 -2.419230 19 6 0 3.181618 -0.862871 -1.613775 20 7 0 4.045652 -0.271574 -0.584553 21 6 0 4.892014 0.809381 -1.071678 22 1 0 5.499261 0.439636 -1.905333 23 1 0 4.360074 1.712722 -1.424471 24 1 0 5.576340 1.120239 -0.273810 25 1 0 2.904791 -1.873830 -1.291130 26 1 0 3.768872 -0.979226 -2.531180 27 6 0 -0.234805 0.945905 -0.858850 28 6 0 -0.473134 2.170671 0.050089 29 6 0 0.143233 2.046438 1.423439 30 6 0 1.375902 1.550784 1.564182 31 1 0 1.850592 1.510181 2.543224 32 1 0 -0.426190 2.433150 2.264337 33 8 0 -1.893161 2.406754 0.127164 34 6 0 -2.304120 3.700852 0.096126 35 8 0 -1.557787 4.649336 -0.000390 36 6 0 -3.808574 3.774878 0.202479 37 1 0 -4.274877 3.164417 -0.576902 38 1 0 -4.133176 3.374779 1.168967 39 1 0 -4.128602 4.813282 0.108632 40 1 0 -0.023622 3.037106 -0.452120 41 1 0 -0.348360 1.249749 -1.902629 42 8 0 -1.252363 -0.081460 -0.647610 43 1 0 2.544501 1.895827 -0.181593 44 1 0 4.017087 0.564098 1.306636 45 1 0 2.891158 -1.078544 2.454396 46 1 0 3.620433 -2.015886 1.164808 47 8 0 -2.607579 -2.653369 -1.720367 48 1 0 -5.013952 -3.442623 0.162154 49 1 0 -5.143581 -1.721827 -0.209685 50 1 0 -5.176069 -2.913076 -1.541499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2299778 0.1842920 0.1218189 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2657.3649473877 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.10D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002875 -0.000633 0.000025 Ang= -0.34 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) = -1244.93945961 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201227 0.000164696 -0.000142385 2 6 0.000100336 -0.000383648 -0.000243897 3 8 -0.000061123 0.000252300 0.000189716 4 6 0.000018716 -0.000111424 -0.000332771 5 6 0.000236063 0.000456844 0.000344653 6 6 0.000037502 -0.000381944 -0.000227526 7 6 0.000164245 0.000035737 0.000652814 8 6 0.000228325 0.000145860 0.000526809 9 6 -0.000045627 0.000508034 -0.000535271 10 1 0.000013352 -0.000008851 -0.000008574 11 1 0.000038108 0.000054656 -0.000108767 12 6 0.000081912 0.000091384 -0.000297086 13 6 0.000533689 -0.000270605 -0.000282408 14 6 -0.000231757 -0.000095106 -0.000063178 15 6 0.000293377 -0.000321781 0.000087832 16 6 -0.000091612 -0.000153702 -0.000041242 17 1 0.000038231 0.000006686 -0.000043470 18 1 -0.000003804 0.000076107 -0.000011307 19 6 -0.000243844 0.000139296 -0.000201015 20 7 -0.000204661 0.000260982 0.000238118 21 6 -0.000070665 -0.000392080 0.000217130 22 1 0.000013646 0.000077991 0.000013021 23 1 -0.000066193 0.000130764 0.000010336 24 1 0.000037460 0.000011317 -0.000116617 25 1 0.000042200 -0.000072298 0.000009049 26 1 0.000058011 -0.000045957 0.000074446 27 6 -0.000462966 0.000603395 0.000030773 28 6 0.000311406 -0.000326051 -0.000108580 29 6 -0.000053672 0.000252786 -0.000084796 30 6 0.000008603 0.000162939 -0.000117107 31 1 -0.000047684 -0.000059874 0.000074402 32 1 -0.000030358 -0.000098939 -0.000045589 33 8 0.000546577 0.000128873 0.000561654 34 6 -0.000301725 0.000113607 -0.000256858 35 8 0.000011478 -0.000341054 0.000047183 36 6 0.000213165 -0.000452564 -0.000210344 37 1 -0.000030611 0.000135700 0.000085988 38 1 -0.000095039 0.000137293 -0.000007611 39 1 -0.000020935 0.000072964 0.000060134 40 1 -0.000046114 0.000128279 0.000014307 41 1 0.000098438 -0.000161804 -0.000087010 42 8 -0.000624664 -0.000779949 0.000007042 43 1 -0.000073946 0.000156698 0.000070542 44 1 0.000012928 0.000117841 0.000006777 45 1 -0.000095167 -0.000001016 0.000086924 46 1 -0.000067125 -0.000030519 0.000109099 47 8 -0.000059548 0.000149401 -0.000018963 48 1 0.000068367 -0.000070473 -0.000012597 49 1 0.000040448 0.000001048 0.000051662 50 1 -0.000016515 -0.000013840 0.000034561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779949 RMS 0.000220311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867816 RMS 0.000129451 Search for a local minimum. Step number 9 out of a maximum of 300 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 4 5 6 7 8 9 DE= -4.24D-05 DEPred=-2.61D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 6.0000D-01 3.4510D-01 Trust test= 1.63D+00 RLast= 1.15D-01 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00087 0.00527 0.00538 0.00584 0.00689 Eigenvalues --- 0.00762 0.00882 0.01120 0.01251 0.01336 Eigenvalues --- 0.01416 0.01763 0.01872 0.02121 0.02160 Eigenvalues --- 0.02199 0.02210 0.02384 0.02461 0.02675 Eigenvalues --- 0.02783 0.02786 0.02819 0.02822 0.03079 Eigenvalues --- 0.03402 0.03645 0.03916 0.04230 0.04253 Eigenvalues --- 0.04396 0.04664 0.04752 0.04933 0.04993 Eigenvalues --- 0.05158 0.05422 0.05607 0.05644 0.05872 Eigenvalues --- 0.06124 0.06584 0.06762 0.06851 0.07040 Eigenvalues --- 0.07292 0.07350 0.07392 0.07449 0.07638 Eigenvalues --- 0.07888 0.07992 0.08038 0.08598 0.09511 Eigenvalues --- 0.09668 0.09792 0.10430 0.11101 0.12331 Eigenvalues --- 0.14136 0.14781 0.15725 0.15871 0.15982 Eigenvalues --- 0.15987 0.15997 0.15999 0.16000 0.16001 Eigenvalues --- 0.16007 0.16007 0.16059 0.16178 0.16590 Eigenvalues --- 0.16736 0.17325 0.17956 0.19594 0.21774 Eigenvalues --- 0.22536 0.22794 0.23676 0.23821 0.24502 Eigenvalues --- 0.24876 0.24922 0.24999 0.25015 0.25317 Eigenvalues --- 0.25418 0.25874 0.26621 0.27228 0.27507 Eigenvalues --- 0.27854 0.28841 0.29108 0.29611 0.30490 Eigenvalues --- 0.30774 0.30948 0.31594 0.31749 0.31808 Eigenvalues --- 0.31927 0.31969 0.32000 0.32046 0.32058 Eigenvalues --- 0.32095 0.32146 0.32150 0.32157 0.32172 Eigenvalues --- 0.32197 0.32228 0.32247 0.32288 0.32381 Eigenvalues --- 0.32405 0.32892 0.33326 0.33344 0.33397 Eigenvalues --- 0.33578 0.34707 0.35432 0.37180 0.38006 Eigenvalues --- 0.41721 0.45918 0.47462 0.50284 0.51759 Eigenvalues --- 0.52033 0.53530 0.53663 0.55040 0.55433 Eigenvalues --- 0.56240 0.61002 0.98599 0.99486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.28731563D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.30723 -2.31663 -0.00608 -0.04885 0.06433 Iteration 1 RMS(Cart)= 0.05856750 RMS(Int)= 0.00348453 Iteration 2 RMS(Cart)= 0.00547475 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00004265 RMS(Int)= 0.00001101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85088 0.00005 0.00010 0.00002 0.00012 2.85100 R2 2.06833 -0.00002 -0.00049 -0.00006 -0.00055 2.06778 R3 2.06967 0.00000 0.00000 0.00014 0.00014 2.06981 R4 2.06059 -0.00001 0.00007 -0.00011 -0.00004 2.06055 R5 2.59677 0.00019 -0.00086 -0.00011 -0.00097 2.59580 R6 2.27598 0.00002 0.00019 0.00006 0.00025 2.27623 R7 2.63356 0.00014 0.00042 -0.00025 0.00017 2.63374 R8 2.62679 0.00044 0.00130 -0.00007 0.00123 2.62802 R9 2.64366 0.00035 0.00002 -0.00002 0.00000 2.64366 R10 2.61815 0.00011 0.00012 -0.00008 0.00004 2.61819 R11 2.57400 0.00065 0.00071 0.00035 0.00107 2.57507 R12 2.61585 0.00053 0.00015 0.00026 0.00041 2.61626 R13 2.85105 0.00025 0.00024 -0.00009 0.00014 2.85119 R14 2.65602 0.00047 0.00054 0.00002 0.00055 2.65657 R15 2.86673 -0.00012 0.00115 -0.00054 0.00062 2.86735 R16 2.63872 0.00071 0.00098 0.00032 0.00130 2.64003 R17 2.05431 0.00000 -0.00016 -0.00004 -0.00020 2.05411 R18 2.05217 0.00000 -0.00010 -0.00005 -0.00015 2.05203 R19 2.94284 0.00007 0.00066 0.00045 0.00111 2.94395 R20 2.07607 -0.00009 -0.00081 0.00014 -0.00067 2.07539 R21 2.07212 0.00008 0.00014 -0.00003 0.00011 2.07223 R22 2.95792 -0.00012 -0.00048 -0.00035 -0.00082 2.95709 R23 2.78365 0.00044 -0.00007 0.00060 0.00053 2.78418 R24 2.07306 -0.00002 -0.00016 -0.00001 -0.00017 2.07289 R25 2.93414 -0.00012 0.00218 -0.00009 0.00208 2.93622 R26 2.85291 -0.00002 0.00218 -0.00024 0.00196 2.85486 R27 2.08133 -0.00009 -0.00070 -0.00004 -0.00074 2.08058 R28 2.92725 0.00009 -0.00084 0.00009 -0.00075 2.92650 R29 2.94985 -0.00003 0.00077 -0.00020 0.00053 2.95038 R30 2.07358 0.00000 -0.00008 -0.00002 -0.00010 2.07348 R31 2.07755 -0.00007 -0.00015 0.00000 -0.00015 2.07740 R32 2.90971 0.00007 0.00067 0.00026 0.00093 2.91064 R33 2.77441 0.00013 -0.00081 0.00014 -0.00067 2.77375 R34 2.07248 -0.00007 -0.00016 0.00004 -0.00012 2.07236 R35 2.07012 -0.00001 0.00001 0.00001 0.00002 2.07014 R36 2.75283 0.00025 -0.00013 0.00015 0.00001 2.75285 R37 2.07047 0.00001 -0.00032 0.00008 -0.00023 2.07024 R38 2.09022 -0.00010 -0.00058 0.00001 -0.00057 2.08964 R39 2.07141 -0.00005 0.00016 -0.00013 0.00003 2.07144 R40 2.91718 0.00050 -0.00165 0.00173 0.00007 2.91725 R41 2.06551 0.00001 0.00023 0.00000 0.00022 2.06573 R42 2.76154 -0.00023 0.00021 -0.00039 -0.00018 2.76136 R43 2.85432 -0.00014 0.00099 -0.00084 0.00016 2.85448 R44 2.72419 -0.00017 -0.00317 -0.00045 -0.00362 2.72057 R45 2.07439 -0.00010 -0.00067 -0.00029 -0.00097 2.07342 R46 2.52471 -0.00005 0.00005 0.00002 0.00009 2.52480 R47 2.05355 0.00001 0.00027 0.00012 0.00039 2.05394 R48 2.05755 -0.00002 -0.00048 0.00005 -0.00043 2.05712 R49 2.56651 0.00032 0.00043 0.00105 0.00147 2.56798 R50 2.28801 0.00029 0.00011 -0.00004 0.00007 2.28808 R51 2.85353 0.00010 0.00036 -0.00087 -0.00051 2.85302 R52 2.06796 0.00004 -0.00011 0.00020 0.00008 2.06805 R53 2.06970 0.00001 -0.00017 -0.00013 -0.00030 2.06940 R54 2.06102 -0.00009 -0.00005 -0.00014 -0.00019 2.06083 A1 1.92693 0.00004 0.00130 0.00047 0.00177 1.92869 A2 1.91469 -0.00009 -0.00102 -0.00047 -0.00149 1.91320 A3 1.90957 -0.00003 -0.00033 -0.00017 -0.00051 1.90906 A4 1.87527 -0.00003 0.00031 -0.00017 0.00014 1.87541 A5 1.92244 0.00005 0.00081 0.00060 0.00141 1.92385 A6 1.91471 0.00006 -0.00107 -0.00026 -0.00134 1.91337 A7 1.91345 0.00010 0.00078 -0.00008 0.00068 1.91413 A8 2.20602 -0.00010 -0.00080 -0.00009 -0.00090 2.20511 A9 2.16372 0.00000 0.00002 0.00017 0.00017 2.16389 A10 2.05708 0.00052 0.00190 -0.00008 0.00182 2.05891 A11 2.13879 0.00022 -0.00085 0.00032 -0.00053 2.13826 A12 2.08106 -0.00018 0.00055 -0.00027 0.00028 2.08134 A13 2.05881 -0.00004 0.00044 -0.00013 0.00032 2.05912 A14 2.09202 0.00016 -0.00037 0.00026 -0.00011 2.09190 A15 2.21829 0.00009 -0.00019 -0.00007 -0.00025 2.21804 A16 1.97056 -0.00024 0.00037 -0.00018 0.00018 1.97074 A17 2.14511 0.00001 -0.00023 -0.00005 -0.00027 2.14484 A18 1.91089 0.00002 0.00085 -0.00002 0.00083 1.91172 A19 2.21645 -0.00002 -0.00107 0.00005 -0.00103 2.21542 A20 2.03978 -0.00006 0.00054 -0.00013 0.00040 2.04018 A21 2.06377 -0.00011 -0.00001 0.00004 0.00001 2.06378 A22 2.17172 0.00017 -0.00057 0.00017 -0.00037 2.17135 A23 2.10060 -0.00001 -0.00036 0.00010 -0.00027 2.10033 A24 2.09767 0.00012 0.00031 0.00023 0.00055 2.09822 A25 2.08470 -0.00011 0.00006 -0.00032 -0.00026 2.08444 A26 2.11901 -0.00006 -0.00036 -0.00002 -0.00038 2.11863 A27 2.05849 0.00003 0.00023 0.00006 0.00029 2.05879 A28 2.10448 0.00003 0.00001 -0.00005 -0.00003 2.10444 A29 2.00458 0.00005 0.00133 -0.00007 0.00124 2.00582 A30 1.87643 0.00004 0.00049 0.00080 0.00129 1.87772 A31 1.95724 0.00005 -0.00122 -0.00003 -0.00124 1.95600 A32 1.89425 -0.00004 0.00082 0.00072 0.00154 1.89580 A33 1.87441 -0.00010 -0.00083 -0.00104 -0.00186 1.87256 A34 1.85009 0.00000 -0.00068 -0.00036 -0.00105 1.84905 A35 1.97705 0.00011 0.00031 0.00059 0.00088 1.97793 A36 1.92513 -0.00005 -0.00061 -0.00090 -0.00151 1.92362 A37 1.87165 -0.00007 -0.00026 0.00009 -0.00017 1.87149 A38 1.94314 -0.00005 -0.00109 0.00022 -0.00086 1.94227 A39 1.88701 0.00003 0.00102 0.00024 0.00126 1.88827 A40 1.85379 0.00002 0.00074 -0.00027 0.00047 1.85426 A41 1.85491 0.00008 0.00021 0.00000 0.00020 1.85511 A42 2.02592 -0.00010 0.00000 -0.00044 -0.00042 2.02550 A43 1.86421 -0.00005 0.00270 -0.00043 0.00227 1.86648 A44 1.92258 0.00004 -0.00188 0.00070 -0.00119 1.92139 A45 1.90399 -0.00003 -0.00168 -0.00039 -0.00207 1.90191 A46 1.88892 0.00006 0.00062 0.00050 0.00111 1.89003 A47 1.85778 -0.00002 -0.00131 0.00038 -0.00093 1.85685 A48 1.96357 -0.00003 0.00228 0.00007 0.00234 1.96592 A49 1.74796 0.00005 0.00013 -0.00014 -0.00002 1.74794 A50 1.89716 0.00004 0.00051 -0.00050 0.00001 1.89718 A51 2.03804 0.00004 -0.00203 -0.00018 -0.00223 2.03582 A52 1.95416 -0.00008 0.00050 0.00043 0.00094 1.95510 A53 1.92076 -0.00004 -0.00071 0.00004 -0.00066 1.92010 A54 1.89251 0.00001 0.00173 -0.00023 0.00151 1.89401 A55 1.93858 0.00001 -0.00010 0.00009 -0.00002 1.93856 A56 1.86893 0.00000 -0.00073 0.00012 -0.00061 1.86832 A57 1.91339 0.00000 0.00025 -0.00014 0.00011 1.91350 A58 1.92833 0.00001 -0.00045 0.00011 -0.00034 1.92799 A59 1.99718 -0.00006 0.00059 0.00006 0.00065 1.99784 A60 1.89701 0.00001 -0.00109 0.00007 -0.00102 1.89599 A61 1.92552 0.00007 0.00098 0.00002 0.00100 1.92652 A62 1.88975 0.00001 -0.00062 -0.00014 -0.00076 1.88899 A63 1.89059 -0.00004 0.00057 -0.00022 0.00035 1.89094 A64 1.85853 0.00002 -0.00054 0.00022 -0.00033 1.85820 A65 1.95940 -0.00003 -0.00194 -0.00016 -0.00210 1.95730 A66 1.99109 0.00011 -0.00051 0.00045 -0.00005 1.99104 A67 1.98926 -0.00011 0.00311 -0.00053 0.00259 1.99185 A68 1.90290 -0.00006 -0.00038 -0.00012 -0.00050 1.90240 A69 2.01891 -0.00004 0.00073 0.00042 0.00115 2.02005 A70 1.90684 -0.00005 -0.00036 -0.00044 -0.00079 1.90605 A71 1.87493 0.00004 -0.00038 -0.00007 -0.00045 1.87448 A72 1.87919 0.00008 0.00018 0.00009 0.00026 1.87945 A73 1.87632 0.00005 0.00018 0.00012 0.00031 1.87663 A74 1.95535 -0.00014 -0.00183 0.00036 -0.00153 1.95383 A75 1.95870 0.00012 -0.00021 0.00019 0.00000 1.95869 A76 1.86424 0.00006 0.00172 -0.00003 0.00169 1.86593 A77 1.90253 -0.00003 0.00051 -0.00078 -0.00025 1.90228 A78 1.94460 0.00010 -0.00079 0.00055 -0.00020 1.94440 A79 1.83499 -0.00009 0.00075 -0.00029 0.00045 1.83543 A80 1.99008 0.00002 -0.00375 0.00011 -0.00368 1.98640 A81 1.88967 0.00014 0.00634 0.00383 0.01017 1.89983 A82 1.86882 -0.00015 -0.00192 -0.00075 -0.00267 1.86615 A83 1.94639 -0.00020 -0.00684 -0.00501 -0.01181 1.93458 A84 1.88998 0.00011 0.00510 0.00195 0.00707 1.89705 A85 1.87399 0.00007 0.00149 0.00000 0.00150 1.87549 A86 2.09763 -0.00004 -0.00181 0.00040 -0.00146 2.09617 A87 2.04934 -0.00007 0.00079 -0.00110 -0.00034 2.04900 A88 2.13408 0.00011 0.00186 0.00078 0.00261 2.13669 A89 2.09165 0.00003 -0.00337 0.00024 -0.00316 2.08849 A90 2.08460 -0.00008 0.00265 -0.00038 0.00226 2.08686 A91 2.10692 0.00006 0.00070 0.00013 0.00082 2.10774 A92 2.04080 0.00087 0.00719 0.00479 0.01198 2.05278 A93 2.16728 0.00026 0.00126 0.00315 0.00440 2.17168 A94 1.92471 -0.00013 -0.00016 -0.00194 -0.00210 1.92261 A95 2.19119 -0.00012 -0.00109 -0.00121 -0.00230 2.18889 A96 1.92520 -0.00019 -0.00062 -0.00124 -0.00186 1.92334 A97 1.91721 0.00000 0.00136 0.00003 0.00139 1.91860 A98 1.91024 0.00004 0.00028 -0.00003 0.00024 1.91048 A99 1.87382 -0.00005 -0.00030 -0.00015 -0.00045 1.87337 A100 1.92283 0.00011 -0.00087 0.00016 -0.00071 1.92212 A101 1.91429 0.00008 0.00016 0.00125 0.00140 1.91569 A102 1.88019 0.00010 0.00022 -0.00018 0.00002 1.88021 D1 -0.93811 0.00013 0.01490 0.00827 0.02318 -0.91493 D2 2.20587 -0.00001 0.02243 0.00850 0.03093 2.23680 D3 1.12534 0.00006 0.01544 0.00806 0.02350 1.14885 D4 -2.01386 -0.00008 0.02297 0.00829 0.03126 -1.98261 D5 -3.05661 0.00006 0.01328 0.00734 0.02063 -3.03598 D6 0.08737 -0.00008 0.02081 0.00757 0.02838 0.11575 D7 -3.07887 -0.00001 0.00741 0.00159 0.00901 -3.06986 D8 0.06041 0.00013 0.00011 0.00137 0.00148 0.06188 D9 1.09841 0.00004 -0.00170 -0.00122 -0.00292 1.09549 D10 -2.14756 0.00002 -0.00003 -0.00209 -0.00212 -2.14968 D11 3.10566 -0.00003 0.00080 -0.00075 0.00005 3.10571 D12 0.04264 -0.00005 0.00402 -0.00086 0.00317 0.04581 D13 0.06718 0.00000 -0.00085 0.00012 -0.00074 0.06644 D14 -2.99584 -0.00002 0.00237 0.00001 0.00238 -2.99346 D15 -3.00318 0.00002 0.00155 0.00066 0.00221 -3.00097 D16 0.08586 -0.00001 -0.00088 0.00057 -0.00032 0.08555 D17 0.03881 0.00001 0.00306 -0.00014 0.00292 0.04173 D18 3.12786 -0.00001 0.00063 -0.00023 0.00039 3.12825 D19 -0.16406 0.00002 -0.00158 0.00014 -0.00145 -0.16552 D20 3.12458 -0.00004 0.00151 0.00023 0.00174 3.12632 D21 2.90952 0.00004 -0.00439 0.00023 -0.00418 2.90534 D22 -0.08502 -0.00002 -0.00130 0.00033 -0.00098 -0.08600 D23 2.94989 0.00001 0.00450 -0.00124 0.00326 2.95315 D24 -0.11775 -0.00002 0.00756 -0.00135 0.00621 -0.11153 D25 0.14383 -0.00004 0.00184 -0.00037 0.00148 0.14531 D26 -2.86893 -0.00006 0.00226 -0.00108 0.00119 -2.86774 D27 3.11161 0.00003 -0.00163 -0.00049 -0.00211 3.10949 D28 0.09884 0.00001 -0.00121 -0.00120 -0.00240 0.09644 D29 2.35911 0.00011 -0.00776 0.00064 -0.00714 2.35197 D30 -1.84794 0.00013 -0.00669 0.00030 -0.00639 -1.85432 D31 0.22978 0.00005 -0.00504 0.00075 -0.00428 0.22550 D32 -0.62784 0.00004 -0.00461 0.00075 -0.00387 -0.63172 D33 1.44829 0.00006 -0.00354 0.00042 -0.00312 1.44517 D34 -2.75718 -0.00002 -0.00189 0.00086 -0.00101 -2.75819 D35 -0.03333 0.00004 0.00041 0.00031 0.00072 -0.03261 D36 3.13059 0.00003 -0.00025 0.00021 -0.00004 3.13055 D37 2.97062 0.00003 0.00001 0.00106 0.00107 2.97168 D38 -0.14865 0.00003 -0.00064 0.00095 0.00031 -0.14834 D39 -0.04403 -0.00001 0.00844 0.00136 0.00980 -0.03422 D40 2.06599 0.00000 0.01071 0.00282 0.01352 2.07951 D41 -2.19027 0.00006 0.00951 0.00285 0.01236 -2.17791 D42 -3.04623 -0.00001 0.00881 0.00061 0.00943 -3.03680 D43 -0.93621 0.00000 0.01107 0.00207 0.01315 -0.92307 D44 1.09072 0.00006 0.00987 0.00210 0.01198 1.10270 D45 -0.05583 -0.00002 -0.00287 -0.00007 -0.00295 -0.05878 D46 3.13968 0.00000 -0.00038 0.00002 -0.00036 3.13932 D47 3.06360 -0.00001 -0.00222 0.00004 -0.00218 3.06142 D48 -0.02407 0.00001 0.00027 0.00013 0.00040 -0.02367 D49 0.55332 -0.00002 -0.00922 -0.00110 -0.01033 0.54299 D50 -1.63793 -0.00001 -0.00753 -0.00113 -0.00866 -1.64659 D51 2.63382 0.00004 -0.00795 -0.00039 -0.00835 2.62548 D52 -1.54689 -0.00008 -0.01133 -0.00261 -0.01395 -1.56084 D53 2.54504 -0.00006 -0.00964 -0.00265 -0.01228 2.53276 D54 0.53361 -0.00002 -0.01006 -0.00191 -0.01196 0.52164 D55 2.74335 -0.00001 -0.01052 -0.00202 -0.01255 2.73080 D56 0.55209 0.00001 -0.00883 -0.00205 -0.01088 0.54121 D57 -1.45934 0.00005 -0.00925 -0.00131 -0.01056 -1.46990 D58 -1.07793 -0.00001 0.00336 0.00091 0.00428 -1.07366 D59 1.06633 0.00004 0.00109 0.00153 0.00261 1.06895 D60 -3.10896 0.00001 0.00391 0.00157 0.00548 -3.10348 D61 1.10364 -0.00002 0.00191 0.00034 0.00226 1.10590 D62 -3.03528 0.00002 -0.00036 0.00096 0.00060 -3.03468 D63 -0.92739 0.00000 0.00246 0.00100 0.00346 -0.92393 D64 3.13360 0.00000 0.00281 0.00028 0.00310 3.13670 D65 -1.00532 0.00004 0.00054 0.00090 0.00143 -1.00388 D66 1.10257 0.00002 0.00336 0.00094 0.00430 1.10687 D67 1.20375 0.00010 -0.00547 0.00084 -0.00464 1.19911 D68 -2.78256 0.00003 -0.00331 0.00035 -0.00297 -2.78552 D69 -1.00658 0.00003 -0.00459 0.00059 -0.00400 -1.01058 D70 1.29029 -0.00005 -0.00243 0.00010 -0.00233 1.28796 D71 -3.05678 0.00000 -0.00567 0.00035 -0.00533 -3.06211 D72 -0.75991 -0.00007 -0.00351 -0.00015 -0.00366 -0.76357 D73 1.04837 -0.00007 0.00404 -0.00068 0.00336 1.05173 D74 -1.07070 -0.00004 0.00180 -0.00070 0.00110 -1.06960 D75 2.98177 0.00000 0.00231 -0.00070 0.00161 2.98338 D76 -1.15968 -0.00002 0.00509 -0.00058 0.00450 -1.15518 D77 3.00444 0.00000 0.00285 -0.00061 0.00223 3.00668 D78 0.77372 0.00005 0.00336 -0.00060 0.00275 0.77647 D79 3.05249 -0.00010 0.00647 -0.00137 0.00510 3.05760 D80 0.93343 -0.00008 0.00423 -0.00139 0.00284 0.93627 D81 -1.29729 -0.00003 0.00475 -0.00139 0.00335 -1.29394 D82 -2.79103 -0.00014 -0.00868 0.00106 -0.00760 -2.79863 D83 0.34520 -0.00004 -0.01619 -0.00061 -0.01678 0.32841 D84 -0.68266 -0.00008 -0.00988 0.00130 -0.00857 -0.69123 D85 2.45357 0.00002 -0.01739 -0.00037 -0.01776 2.43582 D86 1.39756 -0.00005 -0.01264 0.00153 -0.01111 1.38645 D87 -1.74939 0.00005 -0.02015 -0.00014 -0.02029 -1.76968 D88 1.04098 0.00002 -0.00366 0.00035 -0.00331 1.03767 D89 3.07994 0.00001 -0.00394 0.00039 -0.00355 3.07639 D90 -1.08121 0.00004 -0.00342 0.00044 -0.00299 -1.08419 D91 3.09394 0.00000 -0.00359 0.00054 -0.00305 3.09090 D92 -1.15028 -0.00001 -0.00387 0.00058 -0.00328 -1.15357 D93 0.97176 0.00002 -0.00335 0.00062 -0.00273 0.96903 D94 -0.91183 0.00003 -0.00550 0.00023 -0.00527 -0.91710 D95 1.12713 0.00001 -0.00577 0.00027 -0.00551 1.12162 D96 -3.03401 0.00005 -0.00526 0.00031 -0.00495 -3.03897 D97 1.84201 0.00000 0.00816 -0.00064 0.00752 1.84953 D98 -2.29409 -0.00006 0.00730 -0.00126 0.00604 -2.28805 D99 -0.29189 -0.00007 0.00910 -0.00153 0.00757 -0.28432 D100 -0.15389 -0.00002 0.01051 -0.00093 0.00958 -0.14430 D101 1.99319 -0.00008 0.00965 -0.00155 0.00811 2.00130 D102 -2.28779 -0.00009 0.01145 -0.00182 0.00964 -2.27815 D103 -2.35658 -0.00004 0.01109 -0.00046 0.01064 -2.34594 D104 -0.20951 -0.00010 0.01024 -0.00107 0.00916 -0.20034 D105 1.79270 -0.00011 0.01204 -0.00134 0.01069 1.80339 D106 -0.86994 -0.00002 -0.00044 -0.00013 -0.00056 -0.87051 D107 1.24449 -0.00005 -0.00164 -0.00021 -0.00185 1.24264 D108 -3.00698 0.00002 -0.00238 0.00010 -0.00227 -3.00925 D109 -2.99644 0.00002 0.00035 -0.00015 0.00021 -2.99623 D110 -0.88200 0.00000 -0.00085 -0.00023 -0.00108 -0.88308 D111 1.14971 0.00006 -0.00159 0.00008 -0.00150 1.14821 D112 1.23101 0.00001 0.00137 -0.00028 0.00110 1.23211 D113 -2.93774 -0.00002 0.00017 -0.00036 -0.00019 -2.93793 D114 -0.90602 0.00005 -0.00057 -0.00005 -0.00061 -0.90664 D115 0.88206 0.00000 0.00399 -0.00080 0.00319 0.88525 D116 -1.41573 -0.00004 0.00364 -0.00079 0.00284 -1.41289 D117 -1.23637 0.00002 0.00544 -0.00083 0.00462 -1.23176 D118 2.74902 -0.00001 0.00509 -0.00082 0.00427 2.75329 D119 3.03797 0.00002 0.00611 -0.00089 0.00521 3.04318 D120 0.74018 -0.00002 0.00576 -0.00089 0.00487 0.74504 D121 3.01320 -0.00004 0.01455 -0.00278 0.01177 3.02497 D122 -1.15554 -0.00006 0.01427 -0.00268 0.01160 -1.14394 D123 0.96378 -0.00006 0.01475 -0.00256 0.01219 0.97598 D124 -0.98768 -0.00007 0.01426 -0.00309 0.01116 -0.97652 D125 1.12676 -0.00009 0.01398 -0.00299 0.01099 1.13775 D126 -3.03710 -0.00010 0.01446 -0.00288 0.01158 -3.02552 D127 -0.57989 -0.00003 -0.01829 0.00187 -0.01641 -0.59630 D128 -2.75728 0.00010 -0.01160 0.00539 -0.00619 -2.76348 D129 1.51025 0.00002 -0.01551 0.00386 -0.01164 1.49861 D130 -2.75839 -0.00006 -0.01712 0.00195 -0.01516 -2.77355 D131 1.34740 0.00008 -0.01042 0.00547 -0.00494 1.34246 D132 -0.66826 0.00000 -0.01433 0.00394 -0.01038 -0.67864 D133 1.50752 0.00001 -0.01788 0.00246 -0.01544 1.49208 D134 -0.66988 0.00015 -0.01119 0.00597 -0.00522 -0.67509 D135 -2.68553 0.00007 -0.01510 0.00445 -0.01066 -2.69619 D136 0.26345 0.00006 -0.01042 0.00180 -0.00863 0.25482 D137 -1.87719 0.00014 -0.00882 0.00104 -0.00773 -1.88492 D138 2.34757 0.00018 -0.00946 0.00186 -0.00759 2.33998 D139 0.74672 0.00002 0.01354 -0.00116 0.01235 0.75906 D140 -2.46347 -0.00006 0.02693 0.00013 0.02702 -2.43646 D141 2.89354 0.00007 0.01375 0.00008 0.01385 2.90738 D142 -0.31665 -0.00001 0.02713 0.00136 0.02852 -0.28814 D143 -1.33145 0.00011 0.01476 -0.00163 0.01313 -1.31832 D144 1.74155 0.00003 0.02815 -0.00034 0.02780 1.76935 D145 -2.44110 0.00025 0.12758 0.06213 0.18966 -2.25144 D146 1.63897 0.00026 0.13252 0.06269 0.19525 1.83422 D147 -0.42883 0.00019 0.12929 0.06317 0.19246 -0.23636 D148 -0.06698 0.00000 0.00170 -0.00086 0.00085 -0.06613 D149 3.08004 -0.00010 0.00930 0.00083 0.01015 3.09019 D150 -3.13655 0.00009 -0.01230 -0.00214 -0.01445 3.13219 D151 0.01047 -0.00001 -0.00470 -0.00045 -0.00516 0.00532 D152 0.00929 0.00002 0.01333 -0.00358 0.00975 0.01904 D153 -3.12960 0.00001 0.01321 -0.00352 0.00969 -3.11991 D154 -0.95714 0.00006 -0.01699 -0.00857 -0.02556 -0.98270 D155 1.10504 -0.00011 -0.01690 -0.00949 -0.02639 1.07865 D156 -3.07545 0.00002 -0.01569 -0.00796 -0.02365 -3.09909 D157 2.18720 0.00005 -0.01711 -0.00852 -0.02563 2.16157 D158 -2.03381 -0.00012 -0.01702 -0.00944 -0.02646 -2.06027 D159 0.06889 0.00000 -0.01581 -0.00791 -0.02372 0.04517 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.622007 0.001800 NO RMS Displacement 0.059565 0.001200 NO Predicted change in Energy=-6.902526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279746 0.281857 -0.199493 2 6 0 0.078177 0.131828 1.288116 3 8 0 1.283998 0.260177 1.933407 4 6 0 1.311234 0.063593 3.312917 5 6 0 0.985455 -1.153773 3.901051 6 6 0 1.072248 -1.300693 5.275987 7 6 0 1.652260 -0.350038 6.098530 8 6 0 2.001264 0.875970 5.505769 9 6 0 1.797714 1.082329 4.139127 10 1 0 2.063941 2.028563 3.677701 11 1 0 2.450629 1.664556 6.103891 12 6 0 2.020930 -0.753846 7.513921 13 6 0 1.649444 -2.217493 7.896931 14 6 0 1.699687 -3.206776 6.685535 15 6 0 0.648061 -2.696219 5.661992 16 6 0 -0.750065 -2.731773 6.327013 17 1 0 -1.503223 -2.326371 5.639746 18 1 0 -1.019294 -3.780353 6.518023 19 6 0 -0.759702 -1.925630 7.639416 20 7 0 0.334876 -2.251869 8.561322 21 6 0 0.103876 -3.447828 9.360339 22 1 0 -0.838024 -3.334330 9.908164 23 1 0 0.046558 -4.397848 8.797353 24 1 0 0.908093 -3.549467 10.098221 25 1 0 -0.696223 -0.858341 7.395496 26 1 0 -1.708994 -2.067577 8.167390 27 6 0 0.646514 -3.381264 4.259035 28 6 0 1.852832 -4.327317 4.077599 29 6 0 3.108256 -3.854877 4.772152 30 6 0 3.043430 -3.365206 6.013560 31 1 0 3.946895 -3.066032 6.542005 32 1 0 4.049598 -3.979699 4.243341 33 8 0 2.086981 -4.517893 2.669945 34 6 0 2.195895 -5.794338 2.216638 35 8 0 2.090583 -6.779351 2.912838 36 6 0 2.468586 -5.797613 0.731718 37 1 0 1.685671 -5.245667 0.202538 38 1 0 3.418960 -5.294100 0.525655 39 1 0 2.510849 -6.826362 0.372314 40 1 0 1.562929 -5.298644 4.497527 41 1 0 -0.274627 -3.939527 4.072512 42 8 0 0.653286 -2.311475 3.263669 43 1 0 1.383533 -4.191773 7.062394 44 1 0 2.379473 -2.553174 8.643674 45 1 0 3.106440 -0.627580 7.622916 46 1 0 1.564421 -0.095220 8.262450 47 8 0 -0.966520 -0.079615 1.849184 48 1 0 0.823714 1.204985 -0.421429 49 1 0 0.881746 -0.552555 -0.575030 50 1 0 -0.690315 0.286879 -0.697404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508682 0.000000 3 O 2.357595 1.373637 0.000000 4 C 3.667238 2.371689 1.393713 0.000000 5 C 4.401536 3.050140 2.441312 1.390688 0.000000 6 C 5.754425 4.352403 3.695131 2.402505 1.385484 7 C 6.476742 5.084291 4.225663 2.836728 2.433009 8 C 5.988874 4.694742 3.695327 2.438175 2.779719 9 C 4.665684 3.462444 2.409364 1.398967 2.390940 10 H 4.611613 3.640190 2.603471 2.135589 3.367533 11 H 6.808615 5.582962 4.552608 3.413332 3.865516 12 C 7.975034 6.581744 5.719567 4.338238 3.779547 13 C 8.583409 7.187811 6.468077 5.131366 4.188011 14 C 7.847956 6.550398 5.897058 4.713890 3.532464 15 C 6.584953 5.239601 4.800734 3.684361 2.365140 16 C 7.262076 5.854628 5.691480 4.598673 3.374522 17 H 6.639168 5.242161 5.309970 4.364313 3.254468 18 H 7.957015 6.622804 6.530677 5.520868 4.215031 19 C 8.209869 6.728609 6.443058 5.192723 4.197226 20 N 9.120016 7.658161 7.151256 5.818968 4.831893 21 C 10.263131 8.830367 8.384587 7.096414 5.986960 22 H 10.793097 9.335893 9.001122 7.724148 6.645698 23 H 10.143829 8.769699 8.387027 7.182124 5.948052 24 H 11.005307 9.584292 9.017698 7.697862 6.644566 25 H 7.741862 6.235401 5.916652 4.641906 3.889275 26 H 8.915137 7.440146 7.296505 6.101604 5.128035 27 C 5.781994 4.635859 4.367497 3.633735 2.281393 28 C 6.481713 5.551090 5.095708 4.489784 3.294677 29 C 7.059057 6.100304 5.321660 4.551160 3.544159 30 C 7.716284 6.584208 5.734689 4.695810 3.686244 31 H 8.372822 7.266130 6.276453 5.212319 4.404713 32 H 7.218824 6.435075 5.564251 4.971170 4.182343 33 O 5.876850 5.250205 4.900737 4.690971 3.747838 34 C 6.813917 6.361315 6.129350 6.024932 5.083036 35 O 7.926310 7.379288 7.152959 6.898791 5.817646 36 C 6.528256 6.417313 6.288412 6.508132 5.814602 37 H 5.717672 5.716640 5.785462 6.164649 5.559937 38 H 6.439860 6.417389 6.114722 6.396578 5.870056 39 H 7.472052 7.427853 7.359430 7.586679 6.852524 40 H 7.406116 6.480343 6.128051 5.497293 4.227200 41 H 6.031372 4.945024 4.964131 4.372289 3.062292 42 O 4.342625 3.194259 2.963239 2.465008 1.362669 43 H 8.600391 7.330742 6.792369 5.672032 4.402500 44 H 9.520917 8.161461 7.358172 6.033703 5.137517 45 H 8.367040 7.062349 6.039861 4.719806 4.315986 46 H 8.567209 7.134551 6.345213 4.958548 4.525211 47 O 2.425061 1.204531 2.277582 2.711307 3.028890 48 H 1.094222 2.151751 2.578715 3.935199 4.926838 49 H 1.095297 2.141359 2.667320 3.959827 4.517469 50 H 1.090394 2.134692 3.289345 4.487620 5.101909 6 7 8 9 10 6 C 0.000000 7 C 1.384463 0.000000 8 C 2.377758 1.405796 0.000000 9 C 2.738165 2.431480 1.397043 0.000000 10 H 3.823862 3.418718 2.161997 1.085886 0.000000 11 H 3.373138 2.167027 1.086990 2.150717 2.483631 12 C 2.491464 1.517337 2.586380 3.848455 4.739222 13 C 2.836023 2.592613 3.925678 5.003189 6.000225 14 C 2.452276 2.916810 4.260471 4.989011 6.048844 15 C 1.508783 2.589121 3.823100 4.232995 5.316549 16 C 2.544301 3.390579 4.610863 5.081869 6.131743 17 H 2.795959 3.751459 4.749144 4.976673 5.961521 18 H 3.473602 4.368093 5.641788 6.102488 7.163607 19 C 3.054895 3.267167 4.474857 5.276383 6.269273 20 N 3.498840 3.379025 4.679384 5.728227 6.720232 21 C 4.714855 4.757435 6.095327 7.117054 8.131732 22 H 5.407576 5.442501 6.720808 7.728892 8.717837 23 H 4.800461 5.123153 6.516791 7.402565 8.460463 24 H 5.323333 5.175680 6.470713 7.599722 8.583325 25 H 2.795619 2.730543 3.722276 4.537605 5.456621 26 H 4.084560 4.304434 5.432744 6.200469 7.153370 27 C 2.354616 3.685594 4.638290 4.611215 5.622569 28 C 3.347521 4.465775 5.397768 5.410277 6.371946 29 C 3.305001 4.020336 4.913709 5.147256 6.074807 30 C 2.948184 3.321719 4.396764 4.984564 5.958890 31 H 3.603168 3.583106 4.516485 5.253732 6.140411 32 H 4.136187 4.728996 5.419125 5.541297 6.353108 33 O 4.262805 5.414351 6.094505 5.796952 6.623608 34 C 5.551129 6.708579 7.439708 7.151438 7.959264 35 O 6.052864 7.188660 8.083019 7.962133 8.841101 36 C 6.543884 7.690587 8.218677 7.706757 8.372071 37 H 6.455927 7.663617 8.105448 7.453376 8.070580 38 H 6.634758 7.656496 8.054884 7.506295 8.086585 39 H 7.526526 8.687319 9.270272 8.788904 9.462294 40 H 4.102484 5.201913 6.271725 6.395341 7.389931 41 H 3.197791 4.549954 5.515697 5.433054 6.422061 42 O 2.290553 3.589098 4.123573 3.687010 4.582280 43 H 3.412696 3.969910 5.337293 6.044270 7.114189 44 H 3.823462 3.443894 4.663531 5.817755 6.764079 45 H 3.177907 2.124952 2.822124 4.095527 4.868944 46 H 3.257970 2.180642 2.955221 4.294513 5.077390 47 O 4.170202 4.998807 4.805361 3.772921 4.119658 48 H 6.229024 6.753847 6.051987 4.665017 4.361113 49 H 5.901729 6.720946 6.345874 5.072979 5.113265 50 H 6.427162 7.216512 6.787560 5.496822 5.455358 11 12 13 14 15 11 H 0.000000 12 C 2.832224 0.000000 13 C 4.350539 1.557871 0.000000 14 C 4.963073 2.608886 1.564827 0.000000 15 C 4.739291 3.014502 2.495375 1.553778 0.000000 16 C 5.442603 3.605462 2.913206 2.521002 1.548636 17 H 5.637009 4.290107 3.878924 3.482445 2.182959 18 H 6.469845 4.403921 3.386160 2.783866 2.165227 19 C 5.055047 3.020057 2.440387 2.932545 2.546725 20 N 5.084660 2.486745 1.473326 2.508612 2.949855 21 C 6.499859 3.787069 2.458468 3.123986 3.812980 22 H 7.090598 4.534855 3.388197 4.103849 4.543744 23 H 7.055993 4.338674 2.852008 2.934495 3.617712 24 H 6.746860 3.966423 2.677580 3.520012 4.525017 25 H 4.235083 2.721739 2.756971 3.429224 2.861805 26 H 5.957290 4.008147 3.372645 3.887516 3.496844 27 C 5.667329 4.403025 3.948989 2.650947 1.561274 28 C 6.353405 4.960470 4.368068 2.842604 2.573374 29 C 5.715780 4.279716 3.817512 2.462750 2.861269 30 C 5.065380 3.180534 2.609124 1.510727 2.511760 31 H 4.980885 3.162304 2.798950 2.256181 3.434165 32 H 6.154345 5.021785 4.713261 3.476177 3.902608 33 O 7.081447 6.134861 5.727535 4.241932 3.786995 34 C 8.414910 7.314259 6.734846 5.187749 4.885140 35 O 9.033936 7.581657 6.770991 5.210502 5.129394 36 C 9.194809 8.463939 8.051616 6.538469 6.102504 37 H 9.119337 8.587502 8.268907 6.796067 6.114079 38 H 8.970912 8.450105 8.181223 6.727329 6.388179 39 H 10.244524 9.387120 8.865864 7.322305 6.964823 40 H 7.201011 5.473901 4.588782 3.030181 2.994257 41 H 6.554332 5.221249 4.614502 3.356000 2.218922 42 O 5.206354 4.728774 4.740072 3.688589 2.428994 43 H 6.029429 3.525549 2.159847 1.100998 2.176862 44 H 4.923902 2.154641 1.096927 2.173387 3.450895 45 H 2.826908 1.098251 2.173878 3.083811 3.764056 46 H 2.922593 1.096578 2.155198 3.490951 3.790422 47 O 5.729011 6.439618 6.927412 6.346502 4.898060 48 H 6.740760 8.260758 9.032734 8.410702 7.228987 49 H 7.210060 8.171254 8.668074 7.773656 6.599269 50 H 7.617160 8.709754 9.252510 8.510319 7.150668 16 17 18 19 20 16 C 0.000000 17 H 1.097239 0.000000 18 H 1.099313 1.766245 0.000000 19 C 1.540247 2.170736 2.182866 0.000000 20 N 2.529731 3.452501 2.888790 1.467803 0.000000 21 C 3.231566 4.205145 3.074222 2.454471 1.456745 22 H 3.632555 4.435973 3.424156 2.671664 2.088396 23 H 3.084315 4.082074 2.590885 2.846531 2.178087 24 H 4.200015 5.214251 4.072585 3.385870 2.091506 25 H 2.157383 2.426730 3.067977 1.096646 2.089075 26 H 2.178920 2.549176 2.475823 1.095473 2.089629 27 C 2.578527 2.764152 2.834999 3.939960 4.458960 28 C 3.792189 4.207993 3.808405 5.027920 5.168699 29 C 4.308781 4.935057 4.482219 5.186935 4.961762 30 C 3.858769 4.678779 4.114919 4.379453 3.881608 31 H 4.713744 5.573595 5.017356 4.965570 4.217485 32 H 5.379198 5.959637 5.559459 6.235535 5.952270 33 O 4.961169 5.148986 5.000062 6.286420 6.550806 34 C 5.912120 6.117838 5.735459 7.287590 7.501166 35 O 6.009056 6.338809 5.626960 7.350052 7.448890 36 C 7.146077 7.205105 7.050956 8.551630 8.855942 37 H 7.054195 6.946552 7.024909 8.503508 8.980910 38 H 7.589601 7.693455 7.609075 8.911420 9.129003 39 H 7.928282 8.006781 7.714262 9.355450 9.629159 40 H 3.909704 4.420449 3.613239 5.161715 5.225455 41 H 2.601439 2.562801 2.561326 4.124789 4.834160 42 O 3.395603 3.208816 3.942836 4.614388 5.307548 43 H 2.687866 3.719814 2.497836 3.172036 2.666401 44 H 3.897797 4.914301 4.192371 3.355111 2.068319 45 H 4.580351 5.297910 5.308714 4.078267 3.346713 46 H 4.006766 4.611622 4.826885 3.023264 2.500449 47 O 5.208814 4.438955 5.957877 6.080898 7.173919 48 H 7.969711 7.390734 8.741068 8.791198 9.637355 49 H 7.419568 6.888973 8.021473 8.488628 9.309117 50 H 7.645800 6.902852 8.289330 8.625693 9.655064 21 22 23 24 25 21 C 0.000000 22 H 1.095522 0.000000 23 H 1.105792 1.774107 0.000000 24 H 1.096160 1.769557 1.776021 0.000000 25 H 3.347567 3.530457 3.878793 4.137718 0.000000 26 H 2.571909 2.322401 2.984792 3.573969 1.756069 27 C 5.130515 5.841122 4.689320 5.847462 4.243285 28 C 5.633799 6.497862 5.054076 6.143735 5.435064 29 C 5.499404 6.497900 5.086360 5.770702 5.507742 30 C 4.455192 5.498598 4.218661 4.612817 4.709472 31 H 4.780958 5.856488 4.698186 4.702627 5.211611 32 H 6.483462 7.509698 6.077681 6.658362 6.496289 33 O 7.059682 7.896093 6.459324 7.583331 6.593131 34 C 7.804813 8.626463 7.062269 8.295615 7.716798 35 O 7.524381 8.329435 6.669116 7.966188 7.932141 36 C 9.250213 10.060248 8.536980 9.758108 8.877970 37 H 9.465707 10.208889 8.790696 10.070068 8.755609 38 H 9.615100 10.487807 8.977603 10.048991 9.154529 39 H 9.899121 10.693066 9.107782 10.387499 9.758466 40 H 5.403822 6.236834 4.647507 5.903914 5.763530 41 H 5.324110 5.893939 4.757872 6.153060 4.551228 42 O 6.225957 6.886186 5.944976 6.950443 4.583096 43 H 2.733409 3.710650 2.200011 3.139243 3.943109 44 H 2.548009 3.544209 2.978075 2.296359 3.726971 45 H 4.470774 5.301664 4.995708 4.415573 3.816440 46 H 3.818184 4.355680 4.593761 3.966440 2.538598 47 O 8.301087 8.692343 8.243211 9.143340 5.607232 48 H 10.855865 11.404702 10.815806 11.544478 8.226289 49 H 10.377824 10.981495 10.164910 11.086048 8.130976 50 H 10.758111 11.207722 10.613203 11.567972 8.173530 26 27 28 29 30 26 H 0.000000 27 C 4.748624 0.000000 28 C 5.875324 1.543741 0.000000 29 C 6.158570 2.558861 1.510527 0.000000 30 C 5.376650 2.970491 2.468020 1.336066 0.000000 31 H 5.968909 4.025399 3.471201 2.111391 1.088581 32 H 7.226047 3.455336 2.230267 1.086898 2.126887 33 O 7.115854 2.427360 1.439665 2.429376 3.663774 34 C 8.034199 3.520638 2.394372 3.335350 4.586459 35 O 8.015480 3.929958 2.725006 3.611821 4.709435 36 C 9.308843 4.647650 3.706190 4.528632 5.843364 37 H 9.222954 4.583777 3.985901 4.983916 6.256806 38 H 9.752051 5.028273 4.000467 4.494512 5.829130 39 H 10.060633 5.518246 4.517449 5.342770 6.639796 40 H 5.883296 2.138466 1.097205 2.132584 2.868522 41 H 4.725424 1.093138 2.162519 3.455511 3.886774 42 O 5.448517 1.461250 2.482945 3.268713 3.792761 43 H 3.911131 3.009808 3.024503 2.886759 2.130382 44 H 4.144661 4.786851 4.926863 4.149005 2.831561 45 H 5.055536 4.994968 5.275307 4.306078 3.176255 46 H 3.822889 5.260036 5.958759 5.357297 4.235303 47 O 6.665057 4.394332 5.563951 6.276953 6.649574 48 H 9.533734 6.555290 7.204630 7.602277 8.198955 49 H 9.243221 5.605811 6.069497 6.667461 7.482874 50 H 9.228529 6.309412 7.110489 7.842151 8.503859 31 32 33 34 35 31 H 0.000000 32 H 2.475721 0.000000 33 O 4.534317 2.572371 0.000000 34 C 5.405410 3.291907 1.358919 0.000000 35 O 5.514117 3.666883 2.274467 1.210799 0.000000 36 C 6.588351 4.258627 2.353727 1.509755 2.421566 37 H 7.074799 4.849630 2.603613 2.148946 3.140361 38 H 6.437350 3.993312 2.640956 2.146055 3.109534 39 H 7.366641 5.045402 3.284479 2.136774 2.575480 40 H 3.853276 2.826260 2.055300 2.418432 2.232073 41 H 4.968163 4.327785 2.806937 3.603896 3.873456 42 O 4.707940 3.908665 2.697456 3.950475 4.706466 43 H 2.847617 3.885865 4.460359 5.168123 4.941082 44 H 2.671488 4.918051 6.295325 7.200391 7.126465 45 H 2.796566 4.852606 6.380106 7.533414 7.814159 46 H 4.178736 6.117068 7.149072 8.332500 8.577459 47 O 7.421785 6.789998 5.449388 6.541708 7.440678 48 H 8.745585 7.684227 6.625991 7.604788 8.744822 49 H 8.146465 6.708003 5.263683 6.082490 7.238749 50 H 9.227934 8.067306 6.491398 7.335056 8.408261 36 37 38 39 40 36 C 0.000000 37 H 1.094363 0.000000 38 H 1.095079 1.763814 0.000000 39 H 1.090542 1.791184 1.787738 0.000000 40 H 3.905189 4.297069 4.384135 4.499984 0.000000 41 H 4.705168 4.530505 5.296948 5.457487 2.324747 42 O 4.675387 4.364152 4.903236 5.674036 3.357534 43 H 6.620689 6.946914 6.934483 7.277986 2.799266 44 H 8.551806 8.887275 8.631075 9.310897 5.039334 45 H 8.638559 8.854791 8.499718 9.557764 5.828321 46 H 9.489296 9.565772 9.503982 10.414329 6.422638 47 O 6.763444 6.036030 6.940823 7.732518 6.375743 48 H 7.285034 6.537829 7.061896 8.244937 8.187781 49 H 5.633496 4.824542 5.489190 6.550732 6.979986 50 H 7.003006 6.088044 7.037709 7.873370 7.953772 41 42 43 44 45 41 H 0.000000 42 O 2.041031 0.000000 43 H 3.428195 4.301058 0.000000 44 H 5.464590 5.655316 2.485428 0.000000 45 H 5.916585 5.277926 3.998258 2.297464 0.000000 46 H 5.976319 5.543444 4.272541 2.617476 1.752208 47 O 4.507862 3.099312 7.043447 7.967387 7.086977 48 H 6.918660 5.096516 9.243701 9.935806 8.560409 49 H 5.865869 4.228664 8.475019 9.551449 8.494775 50 H 6.386502 4.924104 9.196393 10.234512 9.191262 46 47 48 49 50 46 H 0.000000 47 O 6.894627 0.000000 48 H 8.811863 3.163988 0.000000 49 H 8.875599 3.084894 1.765193 0.000000 50 H 9.247098 2.587609 1.792028 1.786337 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.747639 -2.648711 -0.567218 2 6 0 -3.249246 -2.557630 -0.717696 3 8 0 -2.667977 -2.417615 0.518994 4 6 0 -1.288188 -2.229287 0.575110 5 6 0 -0.661973 -1.119546 0.018025 6 6 0 0.709331 -0.966282 0.142938 7 6 0 1.483895 -1.768823 0.963130 8 6 0 0.851730 -2.881765 1.544502 9 6 0 -0.506513 -3.119114 1.319624 10 1 0 -0.998186 -3.978757 1.765067 11 1 0 1.411773 -3.554015 2.189466 12 6 0 2.886155 -1.302452 1.307333 13 6 0 3.314399 0.038512 0.639963 14 6 0 2.120521 1.022201 0.403963 15 6 0 1.141959 0.296487 -0.560393 16 6 0 1.877082 0.014151 -1.893867 17 1 0 1.221229 -0.544648 -2.573231 18 1 0 2.100775 0.974714 -2.379428 19 6 0 3.173165 -0.782646 -1.653776 20 7 0 4.044663 -0.226292 -0.611947 21 6 0 4.876288 0.882334 -1.060781 22 1 0 5.468653 0.557481 -1.923187 23 1 0 4.334577 1.799314 -1.358228 24 1 0 5.574493 1.156129 -0.261336 25 1 0 2.906653 -1.807069 -1.367140 26 1 0 3.750806 -0.860039 -2.581354 27 6 0 -0.246225 0.973367 -0.789205 28 6 0 -0.470639 2.166305 0.164563 29 6 0 0.150957 1.981691 1.528832 30 6 0 1.384781 1.481502 1.640905 31 1 0 1.861437 1.388234 2.615127 32 1 0 -0.422184 2.317328 2.389183 33 8 0 -1.884531 2.413943 0.275111 34 6 0 -2.319053 3.685490 0.072574 35 8 0 -1.600328 4.617300 -0.212381 36 6 0 -3.815505 3.759708 0.258264 37 1 0 -4.314712 3.050352 -0.408997 38 1 0 -4.078443 3.482746 1.284594 39 1 0 -4.157486 4.774297 0.051040 40 1 0 -0.018747 3.045396 -0.311725 41 1 0 -0.375768 1.312891 -1.820172 42 8 0 -1.260292 -0.061066 -0.597199 43 1 0 2.530981 1.909042 -0.103217 44 1 0 4.029518 0.523782 1.315513 45 1 0 2.937996 -1.183656 2.397908 46 1 0 3.644407 -2.051512 1.049561 47 8 0 -2.632469 -2.588834 -1.751866 48 1 0 -5.013726 -3.425385 0.156174 49 1 0 -5.137510 -1.698331 -0.187147 50 1 0 -5.196079 -2.867029 -1.536856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306247 0.1840367 0.1218083 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2656.8771789890 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.10D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008033 -0.001893 -0.001615 Ang= -0.96 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) = -1244.93959997 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240000 0.000352690 -0.000041265 2 6 -0.000176064 -0.001193336 -0.000238111 3 8 0.000331355 0.000495278 0.000286816 4 6 -0.000365400 -0.000423945 -0.000244350 5 6 0.000403553 0.000494034 0.000049763 6 6 -0.000101262 -0.000310676 -0.000017214 7 6 0.000320379 0.000084561 0.000609750 8 6 -0.000080786 -0.000056441 0.000078886 9 6 0.000134402 0.000196622 -0.000086422 10 1 0.000007865 0.000028777 -0.000027911 11 1 0.000043953 0.000073506 -0.000042798 12 6 -0.000214112 0.000242977 -0.000364005 13 6 0.000370358 -0.000143849 -0.000171373 14 6 0.000140034 0.000061857 -0.000507733 15 6 0.000645802 -0.000351385 -0.000075147 16 6 -0.000228301 -0.000034717 0.000049433 17 1 -0.000015259 0.000049547 -0.000033013 18 1 0.000092149 0.000005225 -0.000019219 19 6 -0.000345948 0.000056266 -0.000244465 20 7 0.000118808 0.000267247 0.000096389 21 6 -0.000127174 -0.000150079 0.000189460 22 1 -0.000003964 0.000096455 0.000106860 23 1 -0.000091408 0.000038206 -0.000078009 24 1 0.000054245 -0.000056124 -0.000099899 25 1 -0.000018658 0.000014635 0.000042937 26 1 0.000028429 -0.000132842 0.000025774 27 6 -0.000607113 0.000516166 0.000265806 28 6 0.000691302 -0.000148217 0.000556213 29 6 -0.000155256 0.000452179 -0.000271909 30 6 -0.000577329 0.000257841 -0.000166286 31 1 0.000004387 -0.000106393 0.000225106 32 1 -0.000084092 -0.000349663 0.000097251 33 8 0.000803781 0.000082426 -0.000400411 34 6 -0.000157466 -0.000197208 -0.000052180 35 8 -0.000221616 0.000242620 0.000181224 36 6 0.000076149 -0.000358286 -0.000264105 37 1 -0.000076780 0.000140916 0.000046719 38 1 -0.000034597 0.000139952 0.000030701 39 1 -0.000048337 0.000035249 0.000038642 40 1 -0.000019720 -0.000216713 -0.000126533 41 1 0.000082817 -0.000179406 -0.000059356 42 8 -0.000576678 -0.000409266 0.000198514 43 1 -0.000053689 0.000026188 0.000283808 44 1 0.000021771 0.000007851 0.000033538 45 1 0.000101288 -0.000065304 0.000002045 46 1 0.000002662 -0.000019617 0.000132395 47 8 0.000011518 0.000439013 -0.000009235 48 1 0.000092184 0.000023603 -0.000062775 49 1 0.000066709 -0.000030242 0.000082904 50 1 -0.000024893 0.000011823 -0.000007210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193336 RMS 0.000258829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590041 RMS 0.000126106 Search for a local minimum. Step number 10 out of a maximum of 300 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 7 8 9 10 DE= -1.40D-04 DEPred=-6.90D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 6.0000D-01 1.0828D+00 Trust test= 2.03D+00 RLast= 3.61D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- -0.00037 0.00432 0.00540 0.00551 0.00605 Eigenvalues --- 0.00776 0.00858 0.01217 0.01241 0.01355 Eigenvalues --- 0.01452 0.01780 0.01872 0.02058 0.02128 Eigenvalues --- 0.02204 0.02219 0.02397 0.02472 0.02688 Eigenvalues --- 0.02781 0.02785 0.02821 0.02844 0.03072 Eigenvalues --- 0.03397 0.03593 0.03931 0.04208 0.04231 Eigenvalues --- 0.04390 0.04500 0.04786 0.04902 0.04973 Eigenvalues --- 0.05298 0.05580 0.05636 0.05806 0.06011 Eigenvalues --- 0.06260 0.06603 0.06736 0.06848 0.07070 Eigenvalues --- 0.07148 0.07324 0.07381 0.07432 0.07642 Eigenvalues --- 0.07848 0.07967 0.08034 0.08590 0.09405 Eigenvalues --- 0.09642 0.09811 0.10420 0.11088 0.12306 Eigenvalues --- 0.13887 0.14726 0.15421 0.15754 0.15912 Eigenvalues --- 0.15984 0.15993 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16007 0.16085 0.16170 0.16439 Eigenvalues --- 0.16650 0.16889 0.17773 0.19543 0.21681 Eigenvalues --- 0.21934 0.22545 0.23038 0.23647 0.24061 Eigenvalues --- 0.24785 0.24928 0.24998 0.25004 0.25250 Eigenvalues --- 0.25603 0.25810 0.26460 0.26669 0.27469 Eigenvalues --- 0.27843 0.29019 0.29243 0.29586 0.30499 Eigenvalues --- 0.30762 0.30985 0.31411 0.31746 0.31811 Eigenvalues --- 0.31926 0.31950 0.31969 0.32037 0.32071 Eigenvalues --- 0.32113 0.32120 0.32148 0.32150 0.32171 Eigenvalues --- 0.32203 0.32220 0.32255 0.32289 0.32381 Eigenvalues --- 0.32637 0.33286 0.33329 0.33345 0.33475 Eigenvalues --- 0.34216 0.35167 0.37102 0.37912 0.38462 Eigenvalues --- 0.44676 0.46126 0.48602 0.50167 0.51357 Eigenvalues --- 0.52236 0.52848 0.53563 0.54968 0.55195 Eigenvalues --- 0.56128 0.83568 0.99416 1.03917 Use linear search instead of GDIIS. RFO step: Lambda=-7.36838041D-04 EMin=-3.72868239D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06439575 RMS(Int)= 0.03475286 Iteration 2 RMS(Cart)= 0.06277651 RMS(Int)= 0.01568670 Iteration 3 RMS(Cart)= 0.05044621 RMS(Int)= 0.00264239 Iteration 4 RMS(Cart)= 0.00365647 RMS(Int)= 0.00004473 Iteration 5 RMS(Cart)= 0.00001736 RMS(Int)= 0.00004410 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85100 0.00004 0.00000 0.00047 0.00047 2.85146 R2 2.06778 0.00009 0.00000 -0.00173 -0.00173 2.06605 R3 2.06981 0.00003 0.00000 0.00026 0.00026 2.07007 R4 2.06055 0.00002 0.00000 0.00001 0.00001 2.06055 R5 2.59580 0.00037 0.00000 -0.00236 -0.00236 2.59343 R6 2.27623 -0.00009 0.00000 0.00065 0.00065 2.27689 R7 2.63374 -0.00001 0.00000 0.00068 0.00068 2.63441 R8 2.62802 -0.00009 0.00000 0.00381 0.00381 2.63183 R9 2.64366 0.00022 0.00000 0.00036 0.00038 2.64404 R10 2.61819 0.00006 0.00000 0.00000 -0.00001 2.61818 R11 2.57507 0.00024 0.00000 0.00446 0.00449 2.57956 R12 2.61626 0.00036 0.00000 0.00129 0.00127 2.61753 R13 2.85119 0.00003 0.00000 0.00103 0.00100 2.85219 R14 2.65657 0.00013 0.00000 0.00177 0.00176 2.65833 R15 2.86735 -0.00028 0.00000 0.00206 0.00207 2.86942 R16 2.64003 0.00020 0.00000 0.00408 0.00409 2.64412 R17 2.05411 0.00005 0.00000 -0.00057 -0.00057 2.05354 R18 2.05203 0.00004 0.00000 -0.00043 -0.00043 2.05160 R19 2.94395 0.00007 0.00000 0.00325 0.00325 2.94720 R20 2.07539 0.00009 0.00000 -0.00218 -0.00218 2.07321 R21 2.07223 0.00008 0.00000 0.00045 0.00045 2.07268 R22 2.95709 -0.00008 0.00000 -0.00304 -0.00302 2.95407 R23 2.78418 0.00030 0.00000 0.00228 0.00227 2.78645 R24 2.07289 0.00003 0.00000 -0.00059 -0.00059 2.07230 R25 2.93622 -0.00031 0.00000 0.00482 0.00477 2.94099 R26 2.85486 -0.00044 0.00000 0.00552 0.00557 2.86043 R27 2.08058 0.00009 0.00000 -0.00212 -0.00212 2.07847 R28 2.92650 0.00022 0.00000 -0.00249 -0.00249 2.92401 R29 2.95038 -0.00016 0.00000 0.00071 0.00060 2.95099 R30 2.07348 0.00005 0.00000 -0.00037 -0.00037 2.07312 R31 2.07740 -0.00003 0.00000 -0.00059 -0.00059 2.07681 R32 2.91064 0.00000 0.00000 0.00277 0.00276 2.91341 R33 2.77375 0.00021 0.00000 -0.00137 -0.00137 2.77238 R34 2.07236 0.00000 0.00000 -0.00058 -0.00058 2.07178 R35 2.07014 0.00001 0.00000 -0.00001 -0.00001 2.07013 R36 2.75285 0.00017 0.00000 0.00054 0.00054 2.75338 R37 2.07024 0.00007 0.00000 -0.00076 -0.00076 2.06948 R38 2.08964 0.00002 0.00000 -0.00219 -0.00219 2.08745 R39 2.07144 -0.00003 0.00000 0.00011 0.00011 2.07155 R40 2.91725 0.00059 0.00000 0.00128 0.00124 2.91849 R41 2.06573 0.00003 0.00000 0.00058 0.00058 2.06632 R42 2.76136 -0.00026 0.00000 -0.00155 -0.00154 2.75982 R43 2.85448 -0.00035 0.00000 0.00128 0.00131 2.85579 R44 2.72057 0.00048 0.00000 -0.01077 -0.01077 2.70981 R45 2.07342 0.00015 0.00000 -0.00183 -0.00183 2.07158 R46 2.52480 0.00000 0.00000 0.00017 0.00025 2.52505 R47 2.05394 -0.00008 0.00000 0.00044 0.00044 2.05438 R48 2.05712 0.00008 0.00000 -0.00133 -0.00133 2.05579 R49 2.56798 -0.00005 0.00000 0.00184 0.00184 2.56982 R50 2.28808 -0.00008 0.00000 0.00026 0.00026 2.28834 R51 2.85302 0.00015 0.00000 0.00027 0.00027 2.85330 R52 2.06805 0.00010 0.00000 0.00002 0.00002 2.06806 R53 2.06940 0.00004 0.00000 -0.00085 -0.00085 2.06855 R54 2.06083 -0.00005 0.00000 -0.00051 -0.00051 2.06032 A1 1.92869 0.00008 0.00000 0.00475 0.00475 1.93344 A2 1.91320 -0.00016 0.00000 -0.00418 -0.00418 1.90901 A3 1.90906 0.00003 0.00000 -0.00112 -0.00113 1.90793 A4 1.87541 -0.00002 0.00000 0.00038 0.00039 1.87579 A5 1.92385 0.00000 0.00000 0.00386 0.00385 1.92770 A6 1.91337 0.00007 0.00000 -0.00377 -0.00379 1.90959 A7 1.91413 0.00001 0.00000 0.00257 0.00247 1.91660 A8 2.20511 0.00000 0.00000 -0.00293 -0.00303 2.20209 A9 2.16389 0.00000 0.00000 0.00012 0.00002 2.16391 A10 2.05891 0.00017 0.00000 0.00679 0.00679 2.06569 A11 2.13826 0.00028 0.00000 -0.00107 -0.00107 2.13719 A12 2.08134 -0.00021 0.00000 0.00086 0.00086 2.08220 A13 2.05912 -0.00008 0.00000 0.00045 0.00044 2.05956 A14 2.09190 0.00015 0.00000 -0.00012 -0.00014 2.09176 A15 2.21804 0.00003 0.00000 -0.00002 0.00000 2.21804 A16 1.97074 -0.00018 0.00000 -0.00032 -0.00035 1.97039 A17 2.14484 0.00000 0.00000 -0.00006 -0.00004 2.14480 A18 1.91172 -0.00001 0.00000 0.00181 0.00181 1.91353 A19 2.21542 0.00002 0.00000 -0.00254 -0.00257 2.21285 A20 2.04018 -0.00013 0.00000 0.00065 0.00066 2.04083 A21 2.06378 -0.00005 0.00000 -0.00061 -0.00068 2.06310 A22 2.17135 0.00018 0.00000 0.00017 0.00023 2.17158 A23 2.10033 0.00005 0.00000 -0.00055 -0.00057 2.09976 A24 2.09822 0.00005 0.00000 0.00180 0.00181 2.10002 A25 2.08444 -0.00010 0.00000 -0.00121 -0.00120 2.08324 A26 2.11863 0.00002 0.00000 -0.00086 -0.00086 2.11776 A27 2.05879 -0.00001 0.00000 0.00091 0.00090 2.05969 A28 2.10444 0.00000 0.00000 -0.00040 -0.00041 2.10404 A29 2.00582 -0.00003 0.00000 0.00333 0.00323 2.00905 A30 1.87772 0.00003 0.00000 0.00338 0.00338 1.88110 A31 1.95600 0.00010 0.00000 -0.00297 -0.00293 1.95307 A32 1.89580 -0.00004 0.00000 0.00301 0.00300 1.89880 A33 1.87256 -0.00006 0.00000 -0.00443 -0.00439 1.86817 A34 1.84905 0.00001 0.00000 -0.00256 -0.00257 1.84648 A35 1.97793 0.00009 0.00000 0.00086 0.00081 1.97874 A36 1.92362 -0.00003 0.00000 -0.00279 -0.00278 1.92084 A37 1.87149 -0.00003 0.00000 -0.00145 -0.00143 1.87005 A38 1.94227 -0.00004 0.00000 -0.00154 -0.00153 1.94075 A39 1.88827 -0.00001 0.00000 0.00374 0.00375 1.89203 A40 1.85426 0.00002 0.00000 0.00139 0.00138 1.85564 A41 1.85511 0.00007 0.00000 0.00043 0.00038 1.85548 A42 2.02550 -0.00007 0.00000 -0.00297 -0.00290 2.02260 A43 1.86648 -0.00010 0.00000 0.00745 0.00746 1.87394 A44 1.92139 0.00004 0.00000 -0.00428 -0.00434 1.91705 A45 1.90191 0.00001 0.00000 -0.00444 -0.00442 1.89750 A46 1.89003 0.00004 0.00000 0.00375 0.00372 1.89376 A47 1.85685 -0.00003 0.00000 -0.00217 -0.00217 1.85468 A48 1.96592 -0.00004 0.00000 0.00507 0.00506 1.97097 A49 1.74794 0.00006 0.00000 -0.00067 -0.00069 1.74725 A50 1.89718 0.00005 0.00000 0.00151 0.00153 1.89871 A51 2.03582 0.00003 0.00000 -0.00501 -0.00508 2.03074 A52 1.95510 -0.00007 0.00000 0.00135 0.00139 1.95649 A53 1.92010 0.00003 0.00000 -0.00241 -0.00241 1.91770 A54 1.89401 -0.00010 0.00000 0.00505 0.00506 1.89907 A55 1.93856 0.00003 0.00000 -0.00075 -0.00076 1.93780 A56 1.86832 0.00003 0.00000 -0.00191 -0.00191 1.86641 A57 1.91350 -0.00007 0.00000 0.00075 0.00075 1.91424 A58 1.92799 0.00008 0.00000 -0.00076 -0.00076 1.92723 A59 1.99784 -0.00013 0.00000 0.00169 0.00167 1.99951 A60 1.89599 0.00003 0.00000 -0.00232 -0.00232 1.89367 A61 1.92652 0.00004 0.00000 0.00261 0.00261 1.92913 A62 1.88899 0.00003 0.00000 -0.00151 -0.00151 1.88748 A63 1.89094 0.00002 0.00000 0.00056 0.00056 1.89150 A64 1.85820 0.00001 0.00000 -0.00132 -0.00132 1.85688 A65 1.95730 0.00005 0.00000 -0.00489 -0.00492 1.95238 A66 1.99104 0.00018 0.00000 -0.00087 -0.00086 1.99018 A67 1.99185 -0.00026 0.00000 0.00583 0.00585 1.99770 A68 1.90240 -0.00003 0.00000 -0.00173 -0.00173 1.90068 A69 2.02005 -0.00010 0.00000 0.00213 0.00213 2.02218 A70 1.90605 0.00002 0.00000 -0.00158 -0.00158 1.90447 A71 1.87448 0.00006 0.00000 -0.00079 -0.00079 1.87369 A72 1.87945 0.00003 0.00000 0.00093 0.00093 1.88038 A73 1.87663 0.00003 0.00000 0.00105 0.00105 1.87767 A74 1.95383 -0.00008 0.00000 -0.00313 -0.00334 1.95049 A75 1.95869 0.00010 0.00000 0.00033 0.00039 1.95908 A76 1.86593 0.00001 0.00000 0.00395 0.00396 1.86990 A77 1.90228 -0.00003 0.00000 -0.00225 -0.00219 1.90009 A78 1.94440 0.00007 0.00000 -0.00047 -0.00036 1.94404 A79 1.83543 -0.00006 0.00000 0.00200 0.00197 1.83740 A80 1.98640 -0.00006 0.00000 -0.00862 -0.00869 1.97771 A81 1.89983 0.00017 0.00000 0.02784 0.02780 1.92763 A82 1.86615 -0.00015 0.00000 -0.01168 -0.01168 1.85447 A83 1.93458 -0.00005 0.00000 -0.03058 -0.03039 1.90419 A84 1.89705 0.00015 0.00000 0.02179 0.02184 1.91889 A85 1.87549 -0.00007 0.00000 0.00246 0.00257 1.87805 A86 2.09617 -0.00009 0.00000 -0.00277 -0.00299 2.09318 A87 2.04900 -0.00006 0.00000 -0.00142 -0.00156 2.04744 A88 2.13669 0.00015 0.00000 0.00582 0.00568 2.14237 A89 2.08849 0.00018 0.00000 -0.00724 -0.00734 2.08115 A90 2.08686 -0.00024 0.00000 0.00528 0.00526 2.09212 A91 2.10774 0.00007 0.00000 0.00173 0.00170 2.10943 A92 2.05278 -0.00054 0.00000 0.02681 0.02681 2.07959 A93 2.17168 -0.00041 0.00000 0.00581 0.00581 2.17749 A94 1.92261 0.00010 0.00000 -0.00215 -0.00215 1.92047 A95 2.18889 0.00031 0.00000 -0.00365 -0.00365 2.18523 A96 1.92334 -0.00016 0.00000 -0.00553 -0.00553 1.91781 A97 1.91860 -0.00006 0.00000 0.00491 0.00491 1.92351 A98 1.91048 0.00004 0.00000 0.00120 0.00119 1.91167 A99 1.87337 -0.00001 0.00000 -0.00165 -0.00164 1.87173 A100 1.92212 0.00008 0.00000 -0.00243 -0.00243 1.91968 A101 1.91569 0.00010 0.00000 0.00349 0.00348 1.91916 A102 1.88021 0.00011 0.00000 -0.00053 -0.00060 1.87961 D1 -0.91493 0.00026 0.00000 0.05282 0.05283 -0.86210 D2 2.23680 -0.00015 0.00000 0.07833 0.07833 2.31513 D3 1.14885 0.00018 0.00000 0.05359 0.05359 1.20244 D4 -1.98261 -0.00023 0.00000 0.07911 0.07909 -1.90352 D5 -3.03598 0.00019 0.00000 0.04570 0.04571 -2.99027 D6 0.11575 -0.00022 0.00000 0.07122 0.07121 0.18696 D7 -3.06986 -0.00019 0.00000 0.02936 0.02938 -3.04048 D8 0.06188 0.00020 0.00000 0.00456 0.00454 0.06642 D9 1.09549 0.00003 0.00000 -0.00868 -0.00868 1.08682 D10 -2.14968 -0.00004 0.00000 -0.00591 -0.00591 -2.15559 D11 3.10571 -0.00005 0.00000 -0.00032 -0.00033 3.10538 D12 0.04581 -0.00009 0.00000 0.00722 0.00725 0.05305 D13 0.06644 0.00002 0.00000 -0.00308 -0.00309 0.06336 D14 -2.99346 -0.00002 0.00000 0.00446 0.00449 -2.98896 D15 -3.00097 0.00001 0.00000 0.00504 0.00505 -2.99592 D16 0.08555 0.00002 0.00000 -0.00216 -0.00216 0.08339 D17 0.04173 -0.00003 0.00000 0.00759 0.00760 0.04933 D18 3.12825 -0.00001 0.00000 0.00039 0.00039 3.12864 D19 -0.16552 0.00000 0.00000 -0.00115 -0.00118 -0.16670 D20 3.12632 -0.00002 0.00000 0.00430 0.00429 3.13061 D21 2.90534 0.00005 0.00000 -0.00767 -0.00773 2.89762 D22 -0.08600 0.00002 0.00000 -0.00221 -0.00226 -0.08826 D23 2.95315 -0.00001 0.00000 0.00348 0.00349 2.95664 D24 -0.11153 -0.00007 0.00000 0.01057 0.01062 -0.10092 D25 0.14531 -0.00003 0.00000 0.00101 0.00104 0.14635 D26 -2.86774 -0.00004 0.00000 -0.00073 -0.00069 -2.86844 D27 3.10949 0.00000 0.00000 -0.00499 -0.00496 3.10453 D28 0.09644 -0.00002 0.00000 -0.00673 -0.00669 0.08974 D29 2.35197 0.00008 0.00000 -0.01329 -0.01331 2.33866 D30 -1.85432 0.00010 0.00000 -0.00995 -0.00996 -1.86428 D31 0.22550 0.00003 0.00000 -0.00654 -0.00650 0.21900 D32 -0.63172 0.00006 0.00000 -0.00785 -0.00787 -0.63959 D33 1.44517 0.00008 0.00000 -0.00451 -0.00452 1.44065 D34 -2.75819 0.00001 0.00000 -0.00110 -0.00106 -2.75926 D35 -0.03261 0.00000 0.00000 0.00350 0.00349 -0.02912 D36 3.13055 0.00002 0.00000 0.00140 0.00140 3.13195 D37 2.97168 0.00000 0.00000 0.00530 0.00527 2.97696 D38 -0.14834 0.00002 0.00000 0.00321 0.00318 -0.14516 D39 -0.03422 -0.00001 0.00000 0.02240 0.02241 -0.01182 D40 2.07951 -0.00006 0.00000 0.03090 0.03089 2.11040 D41 -2.17791 0.00002 0.00000 0.02820 0.02821 -2.14970 D42 -3.03680 0.00000 0.00000 0.02048 0.02051 -3.01629 D43 -0.92307 -0.00005 0.00000 0.02898 0.02899 -0.89408 D44 1.10270 0.00003 0.00000 0.02629 0.02630 1.12900 D45 -0.05878 0.00003 0.00000 -0.00791 -0.00792 -0.06670 D46 3.13932 0.00001 0.00000 -0.00057 -0.00056 3.13875 D47 3.06142 0.00001 0.00000 -0.00579 -0.00581 3.05560 D48 -0.02367 0.00000 0.00000 0.00155 0.00154 -0.02213 D49 0.54299 -0.00002 0.00000 -0.02233 -0.02235 0.52064 D50 -1.64659 -0.00001 0.00000 -0.01873 -0.01874 -1.66533 D51 2.62548 0.00000 0.00000 -0.01814 -0.01815 2.60732 D52 -1.56084 -0.00001 0.00000 -0.03111 -0.03112 -1.59196 D53 2.53276 0.00000 0.00000 -0.02752 -0.02751 2.50525 D54 0.52164 0.00001 0.00000 -0.02692 -0.02693 0.49472 D55 2.73080 0.00003 0.00000 -0.02736 -0.02737 2.70343 D56 0.54121 0.00004 0.00000 -0.02377 -0.02376 0.51745 D57 -1.46990 0.00005 0.00000 -0.02317 -0.02318 -1.49308 D58 -1.07366 -0.00002 0.00000 0.00811 0.00813 -1.06552 D59 1.06895 0.00004 0.00000 0.00093 0.00091 1.06986 D60 -3.10348 -0.00002 0.00000 0.00945 0.00946 -3.09402 D61 1.10590 -0.00003 0.00000 0.00383 0.00383 1.10973 D62 -3.03468 0.00004 0.00000 -0.00336 -0.00339 -3.03808 D63 -0.92393 -0.00003 0.00000 0.00516 0.00516 -0.91877 D64 3.13670 -0.00003 0.00000 0.00688 0.00690 -3.13959 D65 -1.00388 0.00004 0.00000 -0.00030 -0.00033 -1.00421 D66 1.10687 -0.00003 0.00000 0.00822 0.00822 1.11510 D67 1.19911 0.00011 0.00000 -0.01099 -0.01103 1.18809 D68 -2.78552 -0.00005 0.00000 -0.00809 -0.00811 -2.79363 D69 -1.01058 0.00006 0.00000 -0.00885 -0.00885 -1.01943 D70 1.28796 -0.00011 0.00000 -0.00595 -0.00593 1.28203 D71 -3.06211 0.00008 0.00000 -0.01334 -0.01335 -3.07547 D72 -0.76357 -0.00009 0.00000 -0.01043 -0.01044 -0.77400 D73 1.05173 -0.00008 0.00000 0.00878 0.00878 1.06051 D74 -1.06960 -0.00004 0.00000 0.00316 0.00316 -1.06644 D75 2.98338 -0.00001 0.00000 0.00402 0.00401 2.98738 D76 -1.15518 -0.00007 0.00000 0.01488 0.01485 -1.14033 D77 3.00668 -0.00003 0.00000 0.00926 0.00923 3.01590 D78 0.77647 0.00001 0.00000 0.01013 0.01007 0.78654 D79 3.05760 -0.00015 0.00000 0.01552 0.01552 3.07311 D80 0.93627 -0.00011 0.00000 0.00990 0.00990 0.94616 D81 -1.29394 -0.00008 0.00000 0.01077 0.01074 -1.28320 D82 -2.79863 -0.00015 0.00000 -0.01713 -0.01708 -2.81572 D83 0.32841 0.00000 0.00000 -0.03551 -0.03548 0.29293 D84 -0.69123 -0.00007 0.00000 -0.02206 -0.02203 -0.71326 D85 2.43582 0.00007 0.00000 -0.04044 -0.04043 2.39539 D86 1.38645 0.00000 0.00000 -0.02767 -0.02767 1.35878 D87 -1.76968 0.00014 0.00000 -0.04605 -0.04607 -1.81575 D88 1.03767 0.00004 0.00000 -0.00929 -0.00929 1.02838 D89 3.07639 0.00003 0.00000 -0.01001 -0.01002 3.06637 D90 -1.08419 0.00009 0.00000 -0.00810 -0.00811 -1.09230 D91 3.09090 0.00001 0.00000 -0.00796 -0.00794 3.08296 D92 -1.15357 0.00000 0.00000 -0.00868 -0.00866 -1.16223 D93 0.96903 0.00006 0.00000 -0.00677 -0.00675 0.96228 D94 -0.91710 0.00003 0.00000 -0.01235 -0.01236 -0.92947 D95 1.12162 0.00003 0.00000 -0.01307 -0.01309 1.10853 D96 -3.03897 0.00008 0.00000 -0.01116 -0.01118 -3.05015 D97 1.84953 -0.00003 0.00000 0.01210 0.01211 1.86164 D98 -2.28805 -0.00005 0.00000 0.00705 0.00705 -2.28101 D99 -0.28432 -0.00007 0.00000 0.01196 0.01197 -0.27235 D100 -0.14430 -0.00005 0.00000 0.01724 0.01726 -0.12704 D101 2.00130 -0.00007 0.00000 0.01219 0.01219 2.01349 D102 -2.27815 -0.00009 0.00000 0.01710 0.01712 -2.26103 D103 -2.34594 -0.00007 0.00000 0.01821 0.01821 -2.32773 D104 -0.20034 -0.00010 0.00000 0.01315 0.01315 -0.18719 D105 1.80339 -0.00012 0.00000 0.01807 0.01807 1.82147 D106 -0.87051 0.00004 0.00000 -0.00107 -0.00106 -0.87156 D107 1.24264 0.00001 0.00000 -0.00358 -0.00358 1.23906 D108 -3.00925 0.00007 0.00000 -0.00506 -0.00506 -3.01432 D109 -2.99623 0.00003 0.00000 0.00196 0.00196 -2.99426 D110 -0.88308 0.00000 0.00000 -0.00055 -0.00056 -0.88364 D111 1.14821 0.00006 0.00000 -0.00204 -0.00204 1.14617 D112 1.23211 -0.00001 0.00000 0.00429 0.00429 1.23641 D113 -2.93793 -0.00004 0.00000 0.00178 0.00177 -2.93615 D114 -0.90664 0.00002 0.00000 0.00030 0.00029 -0.90635 D115 0.88525 -0.00004 0.00000 0.00738 0.00736 0.89261 D116 -1.41289 -0.00010 0.00000 0.00784 0.00783 -1.40506 D117 -1.23176 -0.00002 0.00000 0.01033 0.01033 -1.22143 D118 2.75329 -0.00007 0.00000 0.01080 0.01080 2.76409 D119 3.04318 -0.00006 0.00000 0.01238 0.01238 3.05556 D120 0.74504 -0.00011 0.00000 0.01285 0.01285 0.75789 D121 3.02497 -0.00009 0.00000 0.02358 0.02359 3.04856 D122 -1.14394 -0.00010 0.00000 0.02270 0.02270 -1.12124 D123 0.97598 -0.00012 0.00000 0.02434 0.02435 1.00032 D124 -0.97652 -0.00010 0.00000 0.02124 0.02124 -0.95529 D125 1.13775 -0.00012 0.00000 0.02036 0.02035 1.15810 D126 -3.02552 -0.00013 0.00000 0.02200 0.02199 -3.00353 D127 -0.59630 0.00007 0.00000 -0.03350 -0.03350 -0.62980 D128 -2.76348 0.00004 0.00000 -0.00876 -0.00871 -2.77219 D129 1.49861 0.00011 0.00000 -0.01950 -0.01947 1.47914 D130 -2.77355 0.00001 0.00000 -0.03010 -0.03009 -2.80364 D131 1.34246 -0.00002 0.00000 -0.00536 -0.00530 1.33716 D132 -0.67864 0.00006 0.00000 -0.01609 -0.01606 -0.69470 D133 1.49208 0.00007 0.00000 -0.03091 -0.03097 1.46111 D134 -0.67509 0.00004 0.00000 -0.00617 -0.00618 -0.68127 D135 -2.69619 0.00012 0.00000 -0.01691 -0.01693 -2.71313 D136 0.25482 0.00009 0.00000 -0.01402 -0.01405 0.24077 D137 -1.88492 0.00014 0.00000 -0.01248 -0.01232 -1.89724 D138 2.33998 0.00018 0.00000 -0.01073 -0.01068 2.32930 D139 0.75906 -0.00010 0.00000 0.02520 0.02506 0.78412 D140 -2.43646 -0.00024 0.00000 0.05866 0.05848 -2.37797 D141 2.90738 0.00005 0.00000 0.03188 0.03204 2.93942 D142 -0.28814 -0.00009 0.00000 0.06534 0.06547 -0.22267 D143 -1.31832 0.00003 0.00000 0.03030 0.03030 -1.28802 D144 1.76935 -0.00012 0.00000 0.06377 0.06373 1.83308 D145 -2.25144 0.00047 0.00000 0.54461 0.54439 -1.70705 D146 1.83422 0.00046 0.00000 0.55698 0.55717 2.39139 D147 -0.23636 0.00034 0.00000 0.54642 0.54645 0.31009 D148 -0.06613 0.00000 0.00000 0.00413 0.00420 -0.06193 D149 3.09019 -0.00014 0.00000 0.02270 0.02276 3.11295 D150 3.13219 0.00016 0.00000 -0.03082 -0.03086 3.10132 D151 0.00532 0.00002 0.00000 -0.01225 -0.01230 -0.00699 D152 0.01904 0.00007 0.00000 0.04075 0.04076 0.05980 D153 -3.11991 -0.00009 0.00000 0.03861 0.03860 -3.08131 D154 -0.98270 0.00013 0.00000 -0.06152 -0.06152 -1.04422 D155 1.07865 -0.00001 0.00000 -0.06390 -0.06391 1.01474 D156 -3.09909 0.00011 0.00000 -0.05576 -0.05576 3.12834 D157 2.16157 -0.00003 0.00000 -0.06371 -0.06370 2.09786 D158 -2.06027 -0.00017 0.00000 -0.06609 -0.06610 -2.12637 D159 0.04517 -0.00005 0.00000 -0.05795 -0.05794 -0.01277 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 1.746053 0.001800 NO RMS Displacement 0.165493 0.001200 NO Predicted change in Energy=-7.163434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373385 0.173257 -0.231101 2 6 0 0.128891 0.063407 1.253832 3 8 0 1.306396 0.248294 1.934082 4 6 0 1.309171 0.062089 3.315659 5 6 0 1.014171 -1.164829 3.904961 6 6 0 1.074793 -1.300547 5.282445 7 6 0 1.602295 -0.324641 6.111875 8 6 0 1.920488 0.911029 5.519627 9 6 0 1.735625 1.104204 4.146204 10 1 0 1.977395 2.057048 3.685451 11 1 0 2.329125 1.718633 6.121029 12 6 0 1.951796 -0.707814 7.538994 13 6 0 1.652820 -2.190758 7.918225 14 6 0 1.761779 -3.174401 6.708162 15 6 0 0.699140 -2.709977 5.670283 16 6 0 -0.703389 -2.803712 6.317062 17 1 0 -1.461300 -2.423615 5.620925 18 1 0 -0.938964 -3.861359 6.500610 19 6 0 -0.760003 -2.003615 7.633687 20 7 0 0.333386 -2.290147 8.568953 21 6 0 0.150651 -3.501435 9.357825 22 1 0 -0.812017 -3.444904 9.876832 23 1 0 0.165426 -4.450866 8.793402 24 1 0 0.937686 -3.556360 10.118912 25 1 0 -0.731674 -0.934498 7.392547 26 1 0 -1.710439 -2.179132 8.149356 27 6 0 0.748241 -3.401630 4.271076 28 6 0 1.986723 -4.312849 4.126131 29 6 0 3.215981 -3.765189 4.813723 30 6 0 3.120997 -3.261679 6.047774 31 1 0 4.000714 -2.887750 6.567153 32 1 0 4.156912 -3.820762 4.272050 33 8 0 2.284277 -4.537125 2.741419 34 6 0 1.850298 -5.680858 2.147412 35 8 0 1.166611 -6.522394 2.686634 36 6 0 2.346483 -5.744271 0.722780 37 1 0 1.972321 -4.883696 0.159696 38 1 0 3.439822 -5.695988 0.700668 39 1 0 2.005368 -6.670086 0.258881 40 1 0 1.710710 -5.278056 4.566497 41 1 0 -0.150165 -3.991250 4.068983 42 8 0 0.746668 -2.341424 3.266668 43 1 0 1.485755 -4.174842 7.072383 44 1 0 2.391580 -2.486770 8.672662 45 1 0 3.021752 -0.514407 7.685322 46 1 0 1.431693 -0.077815 8.270840 47 8 0 -0.923348 -0.187111 1.784641 48 1 0 0.942678 1.076968 -0.464630 49 1 0 0.966184 -0.684760 -0.566314 50 1 0 -0.583092 0.179628 -0.754625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508929 0.000000 3 O 2.358847 1.372386 0.000000 4 C 3.669817 2.375752 1.394071 0.000000 5 C 4.394096 3.052994 2.442678 1.392706 0.000000 6 C 5.750066 4.357158 3.696496 2.404154 1.385481 7 C 6.480082 5.091374 4.227264 2.838011 2.433573 8 C 6.000726 4.703754 3.697629 2.439648 2.781681 9 C 4.677944 3.468526 2.410457 1.399168 2.393159 10 H 4.632591 3.647513 2.605595 2.136149 3.369938 11 H 6.823684 5.591996 4.553943 3.413875 3.867095 12 C 7.977596 6.589463 5.722387 4.340768 3.780767 13 C 8.581202 7.198455 6.471395 5.135857 4.191264 14 C 7.828653 6.549767 5.891863 4.710498 3.529197 15 C 6.576130 5.246130 4.804094 3.687918 2.367084 16 C 7.273254 5.877871 5.706530 4.612118 3.384403 17 H 6.660031 5.271194 5.328418 4.378182 3.264511 18 H 7.957155 6.638734 6.540953 5.530955 4.221778 19 C 8.238825 6.765004 6.467349 5.214785 4.213628 20 N 9.138430 7.687134 7.170212 5.838001 4.845888 21 C 10.271342 8.853434 8.396915 7.109757 5.994925 22 H 10.801230 9.356799 9.011917 7.736111 6.648079 23 H 10.142357 8.787782 8.392507 7.188920 5.951072 24 H 11.015954 9.609710 9.033426 7.714624 6.658713 25 H 7.782563 6.278552 5.945382 4.666824 3.906954 26 H 8.950314 7.480667 7.322795 6.124193 5.144629 27 C 5.761070 4.636145 4.369785 3.636594 2.282112 28 C 6.458596 5.554570 5.106069 4.500669 3.302241 29 C 7.002996 6.071335 5.295932 4.530804 3.526427 30 C 7.666317 6.556736 5.703959 4.668469 3.664307 31 H 8.291171 7.206367 6.209626 5.149579 4.356048 32 H 7.109545 6.357780 5.490788 4.909261 4.131047 33 O 5.888555 5.293723 4.950584 4.736386 3.786737 34 C 6.489164 6.062863 5.957867 5.885496 4.917581 35 O 7.346708 6.819278 6.813816 6.615997 5.496458 36 C 6.310320 6.239300 6.201603 6.443048 5.733465 37 H 5.318091 5.391586 5.470761 5.904292 5.364236 38 H 6.687246 6.666249 6.434850 6.673328 6.056622 39 H 7.052290 7.060526 7.152541 7.426357 6.677142 40 H 7.383914 6.481290 6.134624 5.499361 4.223911 41 H 6.008988 4.944006 4.965189 4.373410 3.061248 42 O 4.324043 3.196306 2.965758 2.468944 1.365046 43 H 8.572293 7.325256 6.782215 5.665310 4.394898 44 H 9.509250 8.164693 7.353003 6.030404 5.135734 45 H 8.375946 7.075774 6.049869 4.728555 4.329499 46 H 8.571234 7.138323 6.346381 4.958669 4.518499 47 O 2.423757 1.204876 2.276768 2.718503 3.034085 48 H 1.093309 2.154684 2.563750 3.931270 4.911628 49 H 1.095432 2.138631 2.690412 3.968015 4.497229 50 H 1.090397 2.134086 3.286948 4.490177 5.105933 6 7 8 9 10 6 C 0.000000 7 C 1.385138 0.000000 8 C 2.379606 1.406729 0.000000 9 C 2.740543 2.433771 1.399208 0.000000 10 H 3.826033 3.420625 2.163516 1.085660 0.000000 11 H 3.375208 2.168718 1.086689 2.151674 2.484004 12 C 2.492485 1.518433 2.588334 3.852423 4.742880 13 C 2.841466 2.597661 3.930140 5.009169 6.005463 14 C 2.452742 2.915840 4.257762 4.987061 6.045769 15 C 1.509312 2.588536 3.824405 4.236165 5.319588 16 C 2.547914 3.391766 4.617351 5.092468 6.143205 17 H 2.794211 3.745976 4.750431 4.984038 5.970513 18 H 3.478059 4.372354 5.649290 6.111749 7.173410 19 C 3.064167 3.273426 4.488812 5.296154 6.290541 20 N 3.511428 3.392723 4.697319 5.748791 6.741621 21 C 4.722994 4.768174 6.110150 7.133376 8.149206 22 H 5.409871 5.453425 6.739879 7.747578 8.739880 23 H 4.803985 5.126491 6.522864 7.410856 8.469199 24 H 5.338436 5.190574 6.486670 7.617796 8.601207 25 H 2.801757 2.731201 3.734670 4.558796 5.480052 26 H 4.092506 4.308674 5.445016 6.219396 7.174385 27 C 2.354581 3.685894 4.640267 4.614441 5.625917 28 C 3.353004 4.471774 5.406951 5.422906 6.385129 29 C 3.298310 4.015788 4.903430 5.133033 6.058510 30 C 2.935766 3.307077 4.373975 4.959452 5.931042 31 H 3.568011 3.539663 4.455936 5.189154 6.070342 32 H 4.107535 4.704666 5.380324 5.489423 6.296273 33 O 4.288951 5.437839 6.126432 5.839438 6.668470 34 C 5.442147 6.668398 7.404711 7.074277 7.890305 35 O 5.832182 7.094663 7.990617 7.785828 8.675358 36 C 6.492644 7.679099 8.214879 7.680794 8.353097 37 H 6.315621 7.506686 7.893694 7.197446 7.784916 38 H 6.775392 7.842769 8.317657 7.811441 8.435472 39 H 7.411755 8.642030 9.227999 8.696185 9.375769 40 H 4.091154 5.190015 6.265559 6.396132 7.392639 41 H 3.195762 4.548466 5.515824 5.433767 6.423046 42 O 2.292258 3.590921 4.127000 3.691067 4.586570 43 H 3.410914 3.969912 5.335366 6.040968 7.109815 44 H 3.825523 3.443167 4.659248 5.814998 6.759446 45 H 3.191001 2.127581 2.816892 4.098705 4.868473 46 H 3.248532 2.179715 2.964103 4.301415 5.087359 47 O 4.179347 5.012260 4.821145 3.783466 4.130817 48 H 6.220844 6.756480 6.065887 4.678600 4.387980 49 H 5.882089 6.718075 6.363641 5.099045 5.159222 50 H 6.433173 7.223505 6.794785 5.499947 5.458487 11 12 13 14 15 11 H 0.000000 12 C 2.835604 0.000000 13 C 4.355530 1.559592 0.000000 14 C 4.960684 2.609681 1.563226 0.000000 15 C 4.740529 3.011625 2.496465 1.556305 0.000000 16 C 5.448502 3.596653 2.913959 2.523375 1.547320 17 H 5.636989 4.274598 3.876797 3.483389 2.179895 18 H 6.477716 4.402224 3.393800 2.794459 2.167605 19 C 5.068134 3.006979 2.436739 2.930310 2.546174 20 N 5.103491 2.486733 1.474527 2.506941 2.951664 21 C 6.517033 3.789010 2.459031 3.118237 3.811196 22 H 7.115824 4.538261 3.388871 4.091218 4.529764 23 H 7.062994 4.333024 2.843653 2.919920 3.615165 24 H 6.763485 3.974747 2.686877 3.529623 4.534707 25 H 4.245510 2.697006 2.745967 3.420943 2.857577 26 H 5.968648 3.993656 3.371212 3.888946 3.497667 27 C 5.669094 4.402781 3.947933 2.649204 1.561594 28 C 6.362046 4.964386 4.358296 2.830822 2.571279 29 C 5.706827 4.286351 3.815788 2.460210 2.860360 30 C 5.043406 3.180094 2.607874 1.513673 2.512423 31 H 4.920569 3.145577 2.797105 2.261610 3.425838 32 H 6.119186 5.022540 4.714020 3.476937 3.891669 33 O 7.110435 6.147429 5.718697 4.226709 3.798601 34 C 8.412573 7.335572 6.747005 5.204864 4.749939 35 O 9.003391 7.613885 6.809480 5.266496 4.863663 36 C 9.210665 8.484247 8.055002 6.539948 6.033114 37 H 8.902559 8.478942 8.218806 6.771147 6.059094 38 H 9.251517 8.594114 8.220288 6.727869 6.412852 39 H 10.239151 9.410186 8.879990 7.339781 6.831689 40 H 7.193932 5.457194 4.557284 3.002449 2.972650 41 H 6.554429 5.219212 4.616188 3.359768 2.219717 42 O 5.209185 4.730093 4.741391 3.683501 2.432171 43 H 6.029046 3.529193 2.163319 1.099877 2.174966 44 H 4.919365 2.154831 1.096615 2.174568 3.453759 45 H 2.813044 1.097098 2.176780 3.101280 3.778285 46 H 2.941819 1.096816 2.153546 3.484216 3.771977 47 O 5.745843 6.453694 6.947813 6.354122 4.908720 48 H 6.760538 8.262067 9.025220 8.378186 7.213696 49 H 7.235639 8.165046 8.644472 7.729766 6.562618 50 H 7.623921 8.717644 9.264791 8.511235 7.160543 16 17 18 19 20 16 C 0.000000 17 H 1.097046 0.000000 18 H 1.099001 1.764593 0.000000 19 C 1.541708 2.172425 2.183369 0.000000 20 N 2.531732 3.453923 2.892339 1.467079 0.000000 21 C 3.234570 4.210048 3.079039 2.458741 1.457028 22 H 3.618686 4.424629 3.404177 2.666780 2.087094 23 H 3.098421 4.101292 2.612296 2.861886 2.178829 24 H 4.208761 5.222082 4.087413 3.386666 2.090657 25 H 2.156717 2.426616 3.066763 1.096340 2.087119 26 H 2.182098 2.552412 2.478593 1.095468 2.089404 27 C 2.578914 2.767793 2.833520 3.941624 4.458615 28 C 3.783435 4.206243 3.794949 5.017969 5.153980 29 C 4.306499 4.932378 4.485355 5.183029 4.958513 30 C 3.861112 4.677820 4.128918 4.377215 3.882138 31 H 4.711496 5.562766 5.035152 4.958186 4.220618 32 H 5.370195 5.944391 5.562021 6.227253 5.951933 33 O 4.971528 5.175696 4.997746 6.294490 6.543320 34 C 5.673206 5.800138 5.480958 7.101761 7.418499 35 O 5.523179 5.684714 5.104995 6.971696 7.294372 36 C 7.017450 7.036889 6.908173 8.450054 8.806019 37 H 7.028437 6.904113 7.051805 8.462920 8.951436 38 H 7.554822 7.677131 7.495263 8.907239 9.119188 39 H 7.680350 7.668235 7.450989 9.154835 9.541315 40 H 3.874885 4.395600 3.573318 5.121918 5.181146 41 H 2.601954 2.566141 2.559666 4.126707 4.835008 42 O 3.409000 3.228685 3.950942 4.631958 5.318614 43 H 2.691256 3.722722 2.510868 3.173754 2.668285 44 H 3.902325 4.915462 4.207116 3.353414 2.070164 45 H 4.581455 5.291934 5.319107 4.064736 3.340863 46 H 3.975719 4.571021 4.803013 2.986336 2.487883 47 O 5.238113 4.473077 5.978353 6.126803 7.213115 48 H 7.985021 7.420725 8.743124 8.830167 9.659933 49 H 7.393125 6.870096 7.978834 8.482872 9.296817 50 H 7.676167 6.942316 8.312320 8.669581 9.688592 21 22 23 24 25 21 C 0.000000 22 H 1.095122 0.000000 23 H 1.104631 1.772336 0.000000 24 H 1.096219 1.769884 1.775811 0.000000 25 H 3.351116 3.532741 3.889990 4.134488 0.000000 26 H 2.583126 2.322393 3.015699 3.576098 1.754952 27 C 5.122704 5.819001 4.678889 5.852950 4.245053 28 C 5.603587 6.454211 5.011945 6.130757 5.428850 29 C 5.487684 6.477841 5.061016 5.777479 5.499739 30 C 4.453862 5.492164 4.205715 4.629023 4.697581 31 H 4.794523 5.867433 4.702015 4.737528 5.185746 32 H 6.482068 7.499674 6.063960 6.679755 6.478140 33 O 7.028644 7.854559 6.412758 7.563241 6.611193 34 C 7.721965 8.475337 6.965691 8.300071 7.530336 35 O 7.393454 8.067519 6.525812 8.005531 7.548092 36 C 9.187818 9.952883 8.459601 9.749819 8.780363 37 H 9.478118 10.210063 8.831370 10.100410 8.673056 38 H 9.517409 10.360863 8.818409 9.977074 9.211645 39 H 9.811785 10.528268 9.008239 10.394973 9.553929 40 H 5.342938 6.158267 4.575901 5.864394 5.728725 41 H 5.319987 5.870915 4.757203 6.162321 4.552797 42 O 6.229210 6.880511 5.944104 6.961739 4.603022 43 H 2.731158 3.698310 2.186632 3.156618 3.939457 44 H 2.553578 3.554023 2.971197 2.312892 3.715233 45 H 4.467978 5.299841 4.988201 4.418050 3.788192 46 H 3.813631 4.353244 4.582584 3.969847 2.487059 47 O 8.336147 8.724056 8.275733 9.180161 5.660737 48 H 10.865989 11.422439 10.810745 11.553316 8.281587 49 H 10.348299 10.947131 10.120724 11.064400 8.141779 50 H 10.786577 11.234657 10.637978 11.597594 8.224340 26 27 28 29 30 26 H 0.000000 27 C 4.751912 0.000000 28 C 5.865842 1.544398 0.000000 29 C 6.157243 2.552721 1.511222 0.000000 30 C 5.378786 2.967527 2.466627 1.336198 0.000000 31 H 5.968482 4.014303 3.470685 2.111924 1.087878 32 H 7.221791 3.434343 2.230059 1.087129 2.130467 33 O 7.124863 2.447163 1.433968 2.399667 3.641269 34 C 7.807962 3.304445 2.409438 3.555854 4.762345 35 O 7.548687 3.524863 2.761671 4.040620 5.074362 36 C 9.182749 4.542329 3.709608 4.626944 5.926103 37 H 9.203916 4.538539 4.007328 4.945475 6.214488 38 H 9.714753 5.025584 3.969681 4.549210 5.883795 39 H 9.809969 5.325494 4.529077 5.536299 6.809783 40 H 5.843327 2.129459 1.096235 2.148424 2.872084 41 H 4.729448 1.093447 2.161708 3.454951 3.892093 42 O 5.468488 1.460436 2.482524 3.243145 3.770790 43 H 3.918977 2.998184 2.991725 2.874551 2.134879 44 H 4.146692 4.786595 4.916240 4.147939 2.832415 45 H 5.037884 5.016173 5.307286 4.341819 3.199831 46 H 3.781969 5.245281 5.951654 5.360230 4.234709 47 O 6.715449 4.394280 5.565321 6.253961 6.632044 48 H 9.583422 6.520932 7.156482 7.515012 8.122828 49 H 9.239067 5.552407 6.018601 6.595107 7.418213 50 H 9.279846 6.313123 7.113934 7.810316 8.475582 31 32 33 34 35 31 H 0.000000 32 H 2.482420 0.000000 33 O 4.505867 2.522453 0.000000 34 C 5.653305 3.646164 1.359892 0.000000 35 O 6.025048 4.330619 2.278919 1.210938 0.000000 36 C 6.712145 4.424348 2.352866 1.509900 2.419565 37 H 7.010969 4.776372 2.623495 2.145081 3.117678 38 H 6.528127 4.097006 2.615896 2.149391 3.129616 39 H 7.621140 5.371528 3.284861 2.137561 2.572802 40 H 3.867855 2.862570 2.051552 2.456361 2.319118 41 H 4.968739 4.315231 2.826113 3.247932 3.170407 42 O 4.666957 3.850843 2.731525 3.690874 4.241851 43 H 2.869997 3.886170 4.418839 5.162976 4.984742 44 H 2.680161 4.925578 6.276552 7.285196 7.322523 45 H 2.800254 4.885795 6.416253 7.663744 8.032704 46 H 4.171108 6.117744 7.154498 8.310577 8.531484 47 O 7.376467 6.723070 5.488799 6.164898 6.731815 48 H 8.632296 7.533604 6.602778 7.301694 8.229879 49 H 8.059025 6.589767 5.245873 5.753865 6.685791 50 H 9.166707 7.983622 6.533903 6.977714 7.734392 36 37 38 39 40 36 C 0.000000 37 H 1.094372 0.000000 38 H 1.094628 1.762392 0.000000 39 H 1.090273 1.789447 1.789330 0.000000 40 H 3.923739 4.432139 4.255482 4.536533 0.000000 41 H 4.528069 4.536952 5.209576 5.132189 2.316516 42 O 4.539840 4.197458 5.009045 5.419264 3.353019 43 H 6.597077 6.965951 6.836009 7.274618 2.747208 44 H 8.591506 8.853905 8.657400 9.404308 5.011532 45 H 8.734098 8.765104 8.706833 9.699353 5.842794 46 H 9.482551 9.443487 9.638669 10.391277 6.390814 47 O 6.534629 5.751805 7.110554 7.275595 6.371397 48 H 7.064695 6.081074 7.312084 7.853001 8.141771 49 H 5.400523 4.378409 5.730317 6.130659 6.928090 50 H 6.771832 5.744856 7.268051 7.392286 7.960036 41 42 43 44 45 41 H 0.000000 42 O 2.042044 0.000000 43 H 3.424960 4.288489 0.000000 44 H 5.469716 5.652577 2.496197 0.000000 45 H 5.935268 5.295139 4.016686 2.293943 0.000000 46 H 5.955909 5.534882 4.269057 2.624101 1.749780 47 O 4.504165 3.102648 7.047410 7.982607 7.105560 48 H 6.887291 5.064228 9.202337 9.914114 8.560183 49 H 5.802162 4.181444 8.414293 9.520382 8.505520 50 H 6.391466 4.928972 9.192583 10.238754 9.203765 46 47 48 49 50 46 H 0.000000 47 O 6.901373 0.000000 48 H 8.825027 3.184206 0.000000 49 H 8.870196 3.056955 1.764816 0.000000 50 H 9.251198 2.588077 1.793680 1.784063 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.778238 -2.499191 -0.544866 2 6 0 -3.284235 -2.442049 -0.748726 3 8 0 -2.649004 -2.426872 0.467700 4 6 0 -1.266189 -2.251534 0.490381 5 6 0 -0.651359 -1.096909 0.012411 6 6 0 0.724660 -0.961384 0.100518 7 6 0 1.522349 -1.837728 0.817679 8 6 0 0.903634 -2.996987 1.319870 9 6 0 -0.464593 -3.210412 1.119403 10 1 0 -0.945624 -4.104923 1.502961 11 1 0 1.479830 -3.726445 1.882703 12 6 0 2.940713 -1.409265 1.149801 13 6 0 3.348976 -0.001773 0.616308 14 6 0 2.148210 0.993506 0.510218 15 6 0 1.143351 0.360500 -0.495588 16 6 0 1.841116 0.208748 -1.868284 17 1 0 1.167886 -0.291140 -2.575661 18 1 0 2.046234 1.209298 -2.274029 19 6 0 3.148792 -0.597401 -1.738018 20 7 0 4.047779 -0.133756 -0.675390 21 6 0 4.857816 1.023446 -1.032680 22 1 0 5.410249 0.799737 -1.951411 23 1 0 4.305171 1.964883 -1.201470 24 1 0 5.590829 1.207549 -0.238644 25 1 0 2.893410 -1.644368 -1.536522 26 1 0 3.700360 -0.590377 -2.684471 27 6 0 -0.247938 1.059036 -0.617819 28 6 0 -0.425753 2.169688 0.440482 29 6 0 0.210412 1.836268 1.770111 30 6 0 1.440666 1.316268 1.808838 31 1 0 1.923448 1.095222 2.758333 32 1 0 -0.363904 2.055453 2.666754 33 8 0 -1.817321 2.450194 0.643260 34 6 0 -2.381007 3.506428 -0.001669 35 8 0 -1.807117 4.215143 -0.798377 36 6 0 -3.821603 3.662698 0.422665 37 1 0 -4.381655 2.754295 0.180186 38 1 0 -3.883498 3.802419 1.506573 39 1 0 -4.261335 4.519323 -0.088730 40 1 0 0.036288 3.070645 0.020334 41 1 0 -0.410288 1.487412 -1.610675 42 8 0 -1.264853 0.020475 -0.475880 43 1 0 2.534603 1.929648 0.081187 44 1 0 4.080096 0.411632 1.321379 45 1 0 3.046155 -1.417572 2.241789 46 1 0 3.682779 -2.123532 0.772755 47 8 0 -2.712948 -2.378653 -1.807659 48 1 0 -5.043334 -3.290644 0.161286 49 1 0 -5.123705 -1.550298 -0.120337 50 1 0 -5.267177 -2.665940 -1.505126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2403977 0.1813293 0.1239072 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2662.4116526267 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.13D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.017844 -0.005203 -0.002851 Ang= -2.15 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) = -1244.94010107 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420152 0.000967189 0.000287642 2 6 -0.000877705 -0.004118704 0.000024328 3 8 0.001622450 0.001339944 0.000528022 4 6 -0.001691775 -0.001379349 0.000015867 5 6 0.000953660 0.000356316 -0.000965467 6 6 -0.000708221 0.000049633 0.000619715 7 6 0.000684986 0.000434835 0.000441264 8 6 -0.000877257 -0.000792207 -0.001308876 9 6 0.000755769 -0.000799375 0.001290974 10 1 -0.000024474 0.000132660 -0.000093061 11 1 0.000030243 0.000134862 0.000160501 12 6 -0.001114609 0.000726870 -0.000478554 13 6 -0.000319969 -0.000020166 0.000054487 14 6 0.001406912 0.000918802 -0.001421376 15 6 0.001669489 -0.000357737 -0.000803540 16 6 -0.000711371 0.000571967 0.000658576 17 1 -0.000199082 0.000148673 0.000013360 18 1 0.000497787 -0.000248411 -0.000192068 19 6 -0.000738450 -0.000181450 -0.000422514 20 7 0.001052537 0.000296255 -0.000517461 21 6 -0.000416153 0.000762264 0.000263434 22 1 -0.000121903 0.000105649 0.000375661 23 1 -0.000047122 -0.000386146 -0.000526279 24 1 0.000071808 -0.000205788 -0.000051792 25 1 -0.000094357 0.000229517 0.000178086 26 1 -0.000013460 -0.000433613 -0.000110301 27 6 -0.002476002 -0.000466840 0.001574902 28 6 0.000313918 0.000332560 0.000776882 29 6 -0.000467183 0.000240780 -0.001352101 30 6 -0.002643927 -0.000197500 -0.000634844 31 1 0.000155333 -0.000149380 0.000574430 32 1 -0.000164242 -0.001087102 0.000574728 33 8 0.003595538 -0.000957353 -0.004721644 34 6 -0.000387639 0.000692736 0.000500287 35 8 0.000514863 0.002133077 0.002584094 36 6 -0.000007045 0.000372618 -0.000263749 37 1 -0.000209229 0.000226851 -0.000208274 38 1 0.000135873 0.000007523 0.000166870 39 1 -0.000220017 -0.000013122 0.000064742 40 1 -0.000445625 -0.001200593 0.000848389 41 1 0.000488930 -0.000184035 -0.000021471 42 8 -0.000218943 0.001061488 0.000672443 43 1 0.000284924 -0.000393645 0.000897823 44 1 0.000055099 -0.000338801 0.000144162 45 1 0.000771909 -0.000188120 -0.000192805 46 1 0.000100121 -0.000016021 0.000135881 47 8 0.000127018 0.001466325 0.000001338 48 1 0.000198632 0.000385238 -0.000259077 49 1 0.000132430 -0.000117000 0.000204452 50 1 -0.000004315 0.000137826 -0.000088085 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721644 RMS 0.000941801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010747146 RMS 0.000829445 Search for a local minimum. Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -5.01D-04 DEPred=-7.16D-04 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.0091D+00 3.0119D+00 Trust test= 7.00D-01 RLast= 1.00D+00 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 -1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00486 0.00541 0.00559 0.00635 Eigenvalues --- 0.00777 0.00867 0.01236 0.01263 0.01384 Eigenvalues --- 0.01477 0.01786 0.01873 0.02073 0.02139 Eigenvalues --- 0.02209 0.02223 0.02397 0.02478 0.02696 Eigenvalues --- 0.02785 0.02786 0.02821 0.02849 0.03088 Eigenvalues --- 0.03398 0.03616 0.03951 0.04229 0.04259 Eigenvalues --- 0.04405 0.04547 0.04858 0.04926 0.04971 Eigenvalues --- 0.05319 0.05610 0.05636 0.05808 0.06017 Eigenvalues --- 0.06423 0.06615 0.06830 0.06862 0.07058 Eigenvalues --- 0.07193 0.07336 0.07375 0.07481 0.07657 Eigenvalues --- 0.07864 0.08032 0.08104 0.08579 0.09473 Eigenvalues --- 0.09676 0.09833 0.10454 0.11110 0.12357 Eigenvalues --- 0.13916 0.14737 0.15579 0.15755 0.15915 Eigenvalues --- 0.15984 0.15996 0.15997 0.16000 0.16002 Eigenvalues --- 0.16004 0.16007 0.16106 0.16186 0.16517 Eigenvalues --- 0.16713 0.16974 0.17784 0.19670 0.21769 Eigenvalues --- 0.22526 0.22751 0.23449 0.23895 0.24606 Eigenvalues --- 0.24894 0.24964 0.24998 0.25010 0.25275 Eigenvalues --- 0.25748 0.26386 0.26515 0.26747 0.27590 Eigenvalues --- 0.27866 0.29045 0.29325 0.30509 0.30612 Eigenvalues --- 0.30894 0.31071 0.31676 0.31795 0.31833 Eigenvalues --- 0.31931 0.31969 0.32019 0.32046 0.32098 Eigenvalues --- 0.32116 0.32145 0.32149 0.32165 0.32203 Eigenvalues --- 0.32218 0.32246 0.32282 0.32308 0.32398 Eigenvalues --- 0.32913 0.33325 0.33343 0.33423 0.33569 Eigenvalues --- 0.34271 0.35251 0.37142 0.37984 0.41910 Eigenvalues --- 0.45537 0.46455 0.48674 0.50183 0.51965 Eigenvalues --- 0.52301 0.53493 0.54820 0.55146 0.56055 Eigenvalues --- 0.59332 0.95749 0.99421 1.24844 RFO step: Lambda=-4.46669404D-04 EMin= 1.22676282D-04 Quartic linear search produced a step of 0.16246. Iteration 1 RMS(Cart)= 0.06020071 RMS(Int)= 0.01473926 Iteration 2 RMS(Cart)= 0.04908262 RMS(Int)= 0.00235970 Iteration 3 RMS(Cart)= 0.00324751 RMS(Int)= 0.00002518 Iteration 4 RMS(Cart)= 0.00001419 RMS(Int)= 0.00002440 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85146 -0.00005 0.00008 0.00031 0.00038 2.85184 R2 2.06605 0.00048 -0.00028 -0.00085 -0.00113 2.06492 R3 2.07007 0.00010 0.00004 -0.00005 -0.00001 2.07006 R4 2.06055 0.00004 0.00000 0.00014 0.00014 2.06069 R5 2.59343 0.00079 -0.00038 -0.00063 -0.00102 2.59241 R6 2.27689 -0.00042 0.00011 0.00022 0.00032 2.27721 R7 2.63441 -0.00068 0.00011 0.00070 0.00081 2.63522 R8 2.63183 -0.00181 0.00062 0.00212 0.00274 2.63457 R9 2.64404 -0.00022 0.00006 0.00041 0.00048 2.64453 R10 2.61818 -0.00012 0.00000 0.00016 0.00016 2.61834 R11 2.57956 -0.00110 0.00073 0.00246 0.00321 2.58277 R12 2.61753 -0.00011 0.00021 0.00079 0.00098 2.61851 R13 2.85219 -0.00065 0.00016 0.00077 0.00093 2.85311 R14 2.65833 -0.00105 0.00029 0.00097 0.00125 2.65958 R15 2.86942 -0.00071 0.00034 0.00186 0.00220 2.87162 R16 2.64412 -0.00141 0.00066 0.00196 0.00263 2.64675 R17 2.05354 0.00020 -0.00009 -0.00027 -0.00036 2.05319 R18 2.05160 0.00015 -0.00007 -0.00018 -0.00025 2.05135 R19 2.94720 0.00013 0.00053 0.00140 0.00193 2.94913 R20 2.07321 0.00069 -0.00035 -0.00126 -0.00161 2.07160 R21 2.07268 0.00003 0.00007 0.00033 0.00040 2.07308 R22 2.95407 0.00002 -0.00049 -0.00190 -0.00238 2.95169 R23 2.78645 -0.00011 0.00037 0.00122 0.00158 2.78803 R24 2.07230 0.00023 -0.00010 -0.00031 -0.00041 2.07190 R25 2.94099 -0.00066 0.00078 0.00238 0.00313 2.94411 R26 2.86043 -0.00147 0.00090 0.00307 0.00399 2.86441 R27 2.07847 0.00058 -0.00034 -0.00111 -0.00145 2.07702 R28 2.92401 0.00060 -0.00040 -0.00136 -0.00176 2.92225 R29 2.95099 -0.00069 0.00010 -0.00011 -0.00006 2.95092 R30 2.07312 0.00018 -0.00006 -0.00023 -0.00029 2.07283 R31 2.07681 0.00010 -0.00010 -0.00042 -0.00052 2.07629 R32 2.91341 -0.00043 0.00045 0.00076 0.00121 2.91461 R33 2.77238 0.00024 -0.00022 -0.00092 -0.00114 2.77124 R34 2.07178 0.00018 -0.00009 -0.00054 -0.00064 2.07115 R35 2.07013 0.00003 0.00000 -0.00012 -0.00012 2.07001 R36 2.75338 -0.00014 0.00009 0.00024 0.00032 2.75371 R37 2.06948 0.00029 -0.00012 -0.00045 -0.00057 2.06891 R38 2.08745 0.00060 -0.00036 -0.00105 -0.00141 2.08604 R39 2.07155 0.00002 0.00002 0.00015 0.00017 2.07172 R40 2.91849 0.00111 0.00020 0.00018 0.00037 2.91886 R41 2.06632 -0.00030 0.00009 -0.00046 -0.00036 2.06595 R42 2.75982 -0.00014 -0.00025 -0.00055 -0.00079 2.75903 R43 2.85579 -0.00185 0.00021 -0.00035 -0.00011 2.85568 R44 2.70981 0.00213 -0.00175 -0.00502 -0.00677 2.70304 R45 2.07158 0.00151 -0.00030 0.00105 0.00075 2.07234 R46 2.52505 0.00004 0.00004 -0.00017 -0.00009 2.52496 R47 2.05438 -0.00037 0.00007 -0.00043 -0.00036 2.05401 R48 2.05579 0.00035 -0.00022 -0.00086 -0.00107 2.05472 R49 2.56982 -0.00406 0.00030 -0.00449 -0.00419 2.56563 R50 2.28834 -0.00062 0.00004 0.00052 0.00057 2.28891 R51 2.85330 0.00010 0.00004 0.00193 0.00198 2.85528 R52 2.06806 0.00036 0.00000 -0.00017 -0.00017 2.06790 R53 2.06855 0.00013 -0.00014 -0.00035 -0.00049 2.06806 R54 2.06032 0.00005 -0.00008 -0.00012 -0.00021 2.06011 A1 1.93344 0.00024 0.00077 0.00158 0.00235 1.93579 A2 1.90901 -0.00040 -0.00068 -0.00156 -0.00224 1.90677 A3 1.90793 0.00016 -0.00018 -0.00016 -0.00035 1.90758 A4 1.87579 0.00002 0.00006 0.00036 0.00043 1.87622 A5 1.92770 -0.00018 0.00063 0.00137 0.00200 1.92969 A6 1.90959 0.00015 -0.00062 -0.00166 -0.00228 1.90730 A7 1.91660 -0.00040 0.00040 0.00147 0.00179 1.91839 A8 2.20209 0.00038 -0.00049 -0.00179 -0.00237 2.19972 A9 2.16391 0.00007 0.00000 -0.00021 -0.00029 2.16362 A10 2.06569 -0.00134 0.00110 0.00423 0.00533 2.07102 A11 2.13719 0.00041 -0.00017 -0.00024 -0.00041 2.13678 A12 2.08220 -0.00035 0.00014 0.00011 0.00025 2.08245 A13 2.05956 -0.00008 0.00007 0.00023 0.00030 2.05986 A14 2.09176 -0.00003 -0.00002 -0.00040 -0.00044 2.09133 A15 2.21804 -0.00012 0.00000 0.00039 0.00040 2.21844 A16 1.97039 0.00015 -0.00006 -0.00023 -0.00030 1.97008 A17 2.14480 0.00002 -0.00001 0.00048 0.00048 2.14528 A18 1.91353 -0.00018 0.00029 0.00041 0.00070 1.91423 A19 2.21285 0.00014 -0.00042 -0.00134 -0.00178 2.21107 A20 2.04083 -0.00033 0.00011 0.00014 0.00026 2.04109 A21 2.06310 0.00014 -0.00011 -0.00063 -0.00078 2.06233 A22 2.17158 0.00019 0.00004 0.00046 0.00053 2.17211 A23 2.09976 0.00015 -0.00009 -0.00027 -0.00037 2.09939 A24 2.10002 -0.00013 0.00029 0.00087 0.00117 2.10120 A25 2.08324 -0.00002 -0.00020 -0.00059 -0.00078 2.08246 A26 2.11776 0.00027 -0.00014 -0.00021 -0.00036 2.11741 A27 2.05969 -0.00017 0.00015 0.00033 0.00047 2.06016 A28 2.10404 -0.00009 -0.00007 -0.00026 -0.00033 2.10371 A29 2.00905 -0.00030 0.00052 0.00155 0.00202 2.01107 A30 1.88110 0.00005 0.00055 0.00094 0.00150 1.88260 A31 1.95307 0.00019 -0.00048 -0.00110 -0.00155 1.95152 A32 1.89880 -0.00009 0.00049 -0.00017 0.00032 1.89912 A33 1.86817 0.00010 -0.00071 -0.00108 -0.00176 1.86640 A34 1.84648 0.00006 -0.00042 -0.00029 -0.00071 1.84577 A35 1.97874 0.00007 0.00013 -0.00129 -0.00118 1.97756 A36 1.92084 -0.00007 -0.00045 0.00006 -0.00040 1.92045 A37 1.87005 0.00012 -0.00023 -0.00128 -0.00150 1.86855 A38 1.94075 0.00004 -0.00025 -0.00034 -0.00058 1.94017 A39 1.89203 -0.00021 0.00061 0.00171 0.00233 1.89435 A40 1.85564 0.00005 0.00022 0.00132 0.00154 1.85718 A41 1.85548 -0.00010 0.00006 0.00000 0.00003 1.85551 A42 2.02260 0.00033 -0.00047 -0.00110 -0.00153 2.02107 A43 1.87394 -0.00026 0.00121 0.00445 0.00566 1.87960 A44 1.91705 0.00006 -0.00070 -0.00386 -0.00461 1.91244 A45 1.89750 0.00022 -0.00072 -0.00028 -0.00099 1.89650 A46 1.89376 -0.00025 0.00061 0.00097 0.00155 1.89531 A47 1.85468 -0.00001 -0.00035 -0.00233 -0.00269 1.85200 A48 1.97097 -0.00012 0.00082 0.00210 0.00292 1.97390 A49 1.74725 0.00013 -0.00011 0.00012 0.00000 1.74724 A50 1.89871 0.00010 0.00025 0.00294 0.00319 1.90190 A51 2.03074 -0.00011 -0.00082 -0.00266 -0.00351 2.02723 A52 1.95649 -0.00001 0.00023 -0.00042 -0.00017 1.95632 A53 1.91770 0.00024 -0.00039 -0.00149 -0.00188 1.91582 A54 1.89907 -0.00057 0.00082 0.00213 0.00295 1.90202 A55 1.93780 0.00016 -0.00012 -0.00035 -0.00048 1.93732 A56 1.86641 0.00012 -0.00031 -0.00118 -0.00149 1.86492 A57 1.91424 -0.00031 0.00012 0.00055 0.00067 1.91492 A58 1.92723 0.00036 -0.00012 0.00031 0.00019 1.92742 A59 1.99951 -0.00039 0.00027 0.00009 0.00035 1.99986 A60 1.89367 0.00016 -0.00038 -0.00045 -0.00083 1.89284 A61 1.92913 -0.00001 0.00042 0.00117 0.00160 1.93073 A62 1.88748 0.00004 -0.00024 -0.00063 -0.00087 1.88661 A63 1.89150 0.00021 0.00009 0.00018 0.00027 1.89177 A64 1.85688 0.00002 -0.00021 -0.00045 -0.00067 1.85621 A65 1.95238 0.00035 -0.00080 -0.00152 -0.00234 1.95004 A66 1.99018 0.00031 -0.00014 -0.00106 -0.00119 1.98899 A67 1.99770 -0.00074 0.00095 0.00238 0.00334 2.00105 A68 1.90068 0.00012 -0.00028 -0.00064 -0.00092 1.89976 A69 2.02218 -0.00041 0.00035 -0.00078 -0.00043 2.02175 A70 1.90447 0.00023 -0.00026 -0.00002 -0.00027 1.90419 A71 1.87369 0.00016 -0.00013 0.00025 0.00013 1.87382 A72 1.88038 -0.00012 0.00015 0.00068 0.00084 1.88122 A73 1.87767 0.00002 0.00017 0.00061 0.00078 1.87846 A74 1.95049 -0.00004 -0.00054 -0.00232 -0.00298 1.94751 A75 1.95908 0.00020 0.00006 0.00181 0.00190 1.96098 A76 1.86990 -0.00011 0.00064 0.00134 0.00199 1.87188 A77 1.90009 0.00002 -0.00036 -0.00148 -0.00179 1.89830 A78 1.94404 -0.00015 -0.00006 -0.00220 -0.00220 1.94184 A79 1.83740 0.00009 0.00032 0.00317 0.00347 1.84087 A80 1.97771 0.00033 -0.00141 -0.00241 -0.00388 1.97383 A81 1.92763 0.00048 0.00452 0.01343 0.01796 1.94559 A82 1.85447 -0.00078 -0.00190 -0.01271 -0.01459 1.83988 A83 1.90419 -0.00019 -0.00494 -0.01074 -0.01558 1.88862 A84 1.91889 0.00001 0.00355 0.00767 0.01121 1.93011 A85 1.87805 0.00012 0.00042 0.00544 0.00594 1.88400 A86 2.09318 -0.00061 -0.00049 -0.00308 -0.00368 2.08950 A87 2.04744 0.00020 -0.00025 0.00083 0.00055 2.04799 A88 2.14237 0.00040 0.00092 0.00242 0.00331 2.14568 A89 2.08115 0.00089 -0.00119 -0.00251 -0.00377 2.07738 A90 2.09212 -0.00077 0.00085 0.00227 0.00314 2.09526 A91 2.10943 -0.00012 0.00028 0.00017 0.00046 2.10990 A92 2.07959 -0.01075 0.00436 -0.00917 -0.00482 2.07477 A93 2.17749 -0.00481 0.00094 -0.01008 -0.00913 2.16835 A94 1.92047 0.00201 -0.00035 0.00606 0.00571 1.92618 A95 2.18523 0.00280 -0.00059 0.00402 0.00342 2.18865 A96 1.91781 0.00006 -0.00090 -0.00155 -0.00245 1.91536 A97 1.92351 -0.00018 0.00080 0.00299 0.00378 1.92729 A98 1.91167 -0.00022 0.00019 0.00040 0.00059 1.91225 A99 1.87173 0.00013 -0.00027 -0.00061 -0.00087 1.87086 A100 1.91968 0.00000 -0.00040 -0.00193 -0.00233 1.91735 A101 1.91916 0.00022 0.00056 0.00067 0.00123 1.92039 A102 1.87961 0.00001 -0.00010 -0.00025 -0.00038 1.87924 D1 -0.86210 0.00074 0.00858 0.01703 0.02562 -0.83648 D2 2.31513 -0.00067 0.01273 0.03352 0.04624 2.36138 D3 1.20244 0.00067 0.00871 0.01746 0.02617 1.22860 D4 -1.90352 -0.00075 0.01285 0.03395 0.04679 -1.85673 D5 -2.99027 0.00070 0.00743 0.01439 0.02182 -2.96845 D6 0.18696 -0.00071 0.01157 0.03088 0.04244 0.22941 D7 -3.04048 -0.00092 0.00477 0.01621 0.02100 -3.01948 D8 0.06642 0.00046 0.00074 0.00011 0.00084 0.06726 D9 1.08682 0.00006 -0.00141 -0.00100 -0.00240 1.08441 D10 -2.15559 -0.00013 -0.00096 0.00019 -0.00077 -2.15637 D11 3.10538 -0.00010 -0.00005 0.00041 0.00035 3.10573 D12 0.05305 -0.00016 0.00118 0.00406 0.00525 0.05831 D13 0.06336 0.00011 -0.00050 -0.00075 -0.00125 0.06210 D14 -2.98896 0.00004 0.00073 0.00289 0.00364 -2.98532 D15 -2.99592 -0.00003 0.00082 0.00094 0.00177 -2.99414 D16 0.08339 0.00011 -0.00035 -0.00175 -0.00210 0.08129 D17 0.04933 -0.00018 0.00124 0.00205 0.00329 0.05263 D18 3.12864 -0.00004 0.00006 -0.00064 -0.00058 3.12806 D19 -0.16670 -0.00003 -0.00019 0.00040 0.00019 -0.16651 D20 3.13061 0.00009 0.00070 0.00347 0.00415 3.13477 D21 2.89762 0.00001 -0.00126 -0.00273 -0.00402 2.89360 D22 -0.08826 0.00014 -0.00037 0.00035 -0.00005 -0.08831 D23 2.95664 -0.00007 0.00057 -0.00083 -0.00026 2.95637 D24 -0.10092 -0.00013 0.00172 0.00261 0.00436 -0.09656 D25 0.14635 0.00002 0.00017 -0.00126 -0.00107 0.14528 D26 -2.86844 0.00003 -0.00011 -0.00106 -0.00114 -2.86958 D27 3.10453 -0.00016 -0.00081 -0.00467 -0.00546 3.09908 D28 0.08974 -0.00015 -0.00109 -0.00447 -0.00553 0.08421 D29 2.33866 -0.00013 -0.00216 -0.00665 -0.00883 2.32983 D30 -1.86428 -0.00007 -0.00162 -0.00336 -0.00498 -1.86926 D31 0.21900 -0.00006 -0.00106 -0.00285 -0.00389 0.21511 D32 -0.63959 0.00002 -0.00128 -0.00365 -0.00494 -0.64453 D33 1.44065 0.00008 -0.00073 -0.00035 -0.00109 1.43956 D34 -2.75926 0.00009 -0.00017 0.00015 0.00000 -2.75926 D35 -0.02912 -0.00011 0.00057 0.00258 0.00314 -0.02598 D36 3.13195 -0.00001 0.00023 0.00169 0.00192 3.13387 D37 2.97696 -0.00013 0.00086 0.00228 0.00312 2.98007 D38 -0.14516 -0.00004 0.00052 0.00139 0.00189 -0.14326 D39 -0.01182 0.00006 0.00364 0.01116 0.01480 0.00299 D40 2.11040 -0.00021 0.00502 0.01268 0.01769 2.12809 D41 -2.14970 0.00000 0.00458 0.01229 0.01688 -2.13283 D42 -3.01629 0.00012 0.00333 0.01141 0.01475 -3.00154 D43 -0.89408 -0.00015 0.00471 0.01293 0.01764 -0.87643 D44 1.12900 0.00006 0.00427 0.01254 0.01683 1.14583 D45 -0.06670 0.00018 -0.00129 -0.00302 -0.00432 -0.07101 D46 3.13875 0.00004 -0.00009 -0.00029 -0.00037 3.13838 D47 3.05560 0.00009 -0.00094 -0.00213 -0.00308 3.05252 D48 -0.02213 -0.00006 0.00025 0.00061 0.00086 -0.02127 D49 0.52064 0.00003 -0.00363 -0.00924 -0.01288 0.50776 D50 -1.66533 -0.00002 -0.00304 -0.00787 -0.01092 -1.67625 D51 2.60732 -0.00011 -0.00295 -0.00875 -0.01171 2.59561 D52 -1.59196 0.00023 -0.00506 -0.01139 -0.01645 -1.60841 D53 2.50525 0.00018 -0.00447 -0.01002 -0.01448 2.49077 D54 0.49472 0.00009 -0.00437 -0.01090 -0.01527 0.47944 D55 2.70343 0.00015 -0.00445 -0.01043 -0.01488 2.68854 D56 0.51745 0.00010 -0.00386 -0.00906 -0.01292 0.50453 D57 -1.49308 0.00001 -0.00377 -0.00994 -0.01371 -1.50679 D58 -1.06552 -0.00011 0.00132 0.00049 0.00183 -1.06370 D59 1.06986 0.00011 0.00015 -0.00521 -0.00508 1.06478 D60 -3.09402 -0.00019 0.00154 -0.00132 0.00023 -3.09379 D61 1.10973 -0.00012 0.00062 -0.00069 -0.00007 1.10966 D62 -3.03808 0.00010 -0.00055 -0.00640 -0.00697 -3.04505 D63 -0.91877 -0.00020 0.00084 -0.00250 -0.00166 -0.92043 D64 -3.13959 -0.00017 0.00112 0.00174 0.00287 -3.13672 D65 -1.00421 0.00005 -0.00005 -0.00397 -0.00404 -1.00825 D66 1.11510 -0.00024 0.00134 -0.00007 0.00127 1.11637 D67 1.18809 0.00012 -0.00179 -0.00671 -0.00852 1.17956 D68 -2.79363 -0.00031 -0.00132 -0.00573 -0.00706 -2.80070 D69 -1.01943 0.00005 -0.00144 -0.00482 -0.00626 -1.02569 D70 1.28203 -0.00038 -0.00096 -0.00384 -0.00480 1.27723 D71 -3.07547 0.00025 -0.00217 -0.00747 -0.00965 -3.08512 D72 -0.77400 -0.00017 -0.00170 -0.00649 -0.00819 -0.78219 D73 1.06051 -0.00003 0.00143 0.00693 0.00836 1.06887 D74 -1.06644 0.00006 0.00051 0.00415 0.00467 -1.06177 D75 2.98738 0.00007 0.00065 0.00428 0.00493 2.99231 D76 -1.14033 -0.00041 0.00241 0.01071 0.01309 -1.12724 D77 3.01590 -0.00032 0.00150 0.00793 0.00940 3.02530 D78 0.78654 -0.00031 0.00164 0.00806 0.00966 0.79620 D79 3.07311 -0.00028 0.00252 0.01196 0.01447 3.08759 D80 0.94616 -0.00019 0.00161 0.00917 0.01078 0.95694 D81 -1.28320 -0.00018 0.00174 0.00931 0.01104 -1.27216 D82 -2.81572 -0.00015 -0.00278 -0.00979 -0.01254 -2.82826 D83 0.29293 0.00013 -0.00576 -0.01206 -0.01781 0.27513 D84 -0.71326 0.00000 -0.00358 -0.01357 -0.01713 -0.73039 D85 2.39539 0.00028 -0.00657 -0.01583 -0.02239 2.37300 D86 1.35878 0.00015 -0.00450 -0.01558 -0.02007 1.33871 D87 -1.81575 0.00043 -0.00749 -0.01784 -0.02533 -1.84109 D88 1.02838 0.00009 -0.00151 -0.00557 -0.00709 1.02129 D89 3.06637 0.00003 -0.00163 -0.00661 -0.00824 3.05813 D90 -1.09230 0.00021 -0.00132 -0.00503 -0.00635 -1.09865 D91 3.08296 0.00007 -0.00129 -0.00527 -0.00654 3.07642 D92 -1.16223 0.00002 -0.00141 -0.00630 -0.00769 -1.16992 D93 0.96228 0.00020 -0.00110 -0.00472 -0.00581 0.95648 D94 -0.92947 0.00000 -0.00201 -0.00675 -0.00877 -0.93823 D95 1.10853 -0.00005 -0.00213 -0.00778 -0.00992 1.09861 D96 -3.05015 0.00012 -0.00182 -0.00620 -0.00803 -3.05818 D97 1.86164 -0.00029 0.00197 0.00085 0.00281 1.86445 D98 -2.28101 -0.00015 0.00114 -0.00147 -0.00034 -2.28135 D99 -0.27235 -0.00001 0.00194 0.00411 0.00606 -0.26629 D100 -0.12704 -0.00032 0.00280 0.00464 0.00745 -0.11959 D101 2.01349 -0.00018 0.00198 0.00233 0.00431 2.01780 D102 -2.26103 -0.00003 0.00278 0.00791 0.01070 -2.25033 D103 -2.32773 -0.00036 0.00296 0.00318 0.00614 -2.32159 D104 -0.18719 -0.00022 0.00214 0.00086 0.00299 -0.18420 D105 1.82147 -0.00007 0.00294 0.00644 0.00939 1.83085 D106 -0.87156 0.00025 -0.00017 0.00015 -0.00001 -0.87158 D107 1.23906 0.00017 -0.00058 -0.00092 -0.00150 1.23756 D108 -3.01432 0.00028 -0.00082 -0.00108 -0.00190 -3.01622 D109 -2.99426 0.00006 0.00032 0.00189 0.00221 -2.99205 D110 -0.88364 -0.00003 -0.00009 0.00081 0.00072 -0.88292 D111 1.14617 0.00008 -0.00033 0.00066 0.00033 1.14650 D112 1.23641 -0.00012 0.00070 0.00281 0.00351 1.23992 D113 -2.93615 -0.00021 0.00029 0.00174 0.00202 -2.93413 D114 -0.90635 -0.00009 0.00005 0.00158 0.00163 -0.90472 D115 0.89261 -0.00017 0.00120 0.00454 0.00572 0.89833 D116 -1.40506 -0.00027 0.00127 0.00530 0.00656 -1.39850 D117 -1.22143 -0.00015 0.00168 0.00551 0.00719 -1.21424 D118 2.76409 -0.00025 0.00175 0.00627 0.00803 2.77212 D119 3.05556 -0.00030 0.00201 0.00627 0.00828 3.06384 D120 0.75789 -0.00040 0.00209 0.00704 0.00912 0.76701 D121 3.04856 -0.00022 0.00383 0.01256 0.01640 3.06496 D122 -1.12124 -0.00020 0.00369 0.01186 0.01556 -1.10568 D123 1.00032 -0.00028 0.00396 0.01211 0.01607 1.01639 D124 -0.95529 -0.00011 0.00345 0.01161 0.01505 -0.94023 D125 1.15810 -0.00009 0.00331 0.01091 0.01421 1.17231 D126 -3.00353 -0.00017 0.00357 0.01116 0.01473 -2.98880 D127 -0.62980 0.00042 -0.00544 -0.01435 -0.01979 -0.64959 D128 -2.77219 0.00006 -0.00141 -0.00869 -0.01010 -2.78229 D129 1.47914 0.00011 -0.00316 -0.01485 -0.01797 1.46117 D130 -2.80364 0.00019 -0.00489 -0.01400 -0.01889 -2.82253 D131 1.33716 -0.00017 -0.00086 -0.00834 -0.00920 1.32796 D132 -0.69470 -0.00013 -0.00261 -0.01451 -0.01707 -0.71177 D133 1.46111 0.00015 -0.00503 -0.01572 -0.02078 1.44033 D134 -0.68127 -0.00021 -0.00100 -0.01006 -0.01109 -0.69236 D135 -2.71313 -0.00017 -0.00275 -0.01623 -0.01896 -2.73209 D136 0.24077 0.00007 -0.00228 -0.00425 -0.00655 0.23422 D137 -1.89724 0.00029 -0.00200 -0.00091 -0.00282 -1.90006 D138 2.32930 0.00029 -0.00174 0.00012 -0.00159 2.32771 D139 0.78412 -0.00066 0.00407 0.01023 0.01423 0.79835 D140 -2.37797 -0.00096 0.00950 0.01949 0.02891 -2.34906 D141 2.93942 0.00006 0.00521 0.01792 0.02317 2.96259 D142 -0.22267 -0.00024 0.01064 0.02717 0.03785 -0.18482 D143 -1.28802 0.00011 0.00492 0.02262 0.02756 -1.26046 D144 1.83308 -0.00019 0.01035 0.03188 0.04224 1.87532 D145 -1.70705 0.00107 0.08844 0.25111 0.33941 -1.36764 D146 2.39139 0.00045 0.09052 0.25248 0.34308 2.73446 D147 0.31009 0.00047 0.08878 0.24617 0.33501 0.64509 D148 -0.06193 0.00018 0.00068 0.00489 0.00561 -0.05632 D149 3.11295 -0.00009 0.00370 0.00714 0.01087 3.12381 D150 3.10132 0.00050 -0.00501 -0.00486 -0.00989 3.09143 D151 -0.00699 0.00023 -0.00200 -0.00262 -0.00463 -0.01162 D152 0.05980 -0.00076 0.00662 0.00768 0.01430 0.07410 D153 -3.08131 -0.00105 0.00627 0.00898 0.01525 -3.06606 D154 -1.04422 0.00010 -0.00999 -0.02543 -0.03542 -1.07963 D155 1.01474 0.00019 -0.01038 -0.02531 -0.03570 0.97904 D156 3.12834 0.00020 -0.00906 -0.02232 -0.03137 3.09697 D157 2.09786 -0.00019 -0.01035 -0.02410 -0.03445 2.06341 D158 -2.12637 -0.00010 -0.01074 -0.02399 -0.03473 -2.16110 D159 -0.01277 -0.00008 -0.00941 -0.02099 -0.03040 -0.04317 Item Value Threshold Converged? Maximum Force 0.010747 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.825294 0.001800 NO RMS Displacement 0.103479 0.001200 NO Predicted change in Energy=-3.592760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431890 0.088802 -0.253422 2 6 0 0.160120 0.011294 1.229012 3 8 0 1.321165 0.222245 1.928609 4 6 0 1.310284 0.044726 3.311720 5 6 0 1.029348 -1.185009 3.905438 6 6 0 1.075076 -1.310871 5.284516 7 6 0 1.574582 -0.320382 6.114860 8 6 0 1.879635 0.917573 5.518906 9 6 0 1.706275 1.100043 4.141107 10 1 0 1.937478 2.054095 3.677748 11 1 0 2.267761 1.735785 6.119213 12 6 0 1.911134 -0.689800 7.549933 13 6 0 1.652494 -2.180898 7.931038 14 6 0 1.795241 -3.161119 6.723340 15 6 0 0.725369 -2.725998 5.677741 16 6 0 -0.678666 -2.849432 6.313954 17 1 0 -1.437631 -2.483170 5.611815 18 1 0 -0.897255 -3.911023 6.494070 19 6 0 -0.760559 -2.051744 7.631459 20 7 0 0.331443 -2.316445 8.573803 21 6 0 0.176545 -3.535692 9.356667 22 1 0 -0.797143 -3.513623 9.856738 23 1 0 0.234743 -4.481577 8.790555 24 1 0 0.950779 -3.564820 10.132299 25 1 0 -0.750848 -0.982533 7.390799 26 1 0 -1.710959 -2.244612 8.140817 27 6 0 0.801703 -3.424773 4.283337 28 6 0 2.059597 -4.312734 4.160859 29 6 0 3.272813 -3.718471 4.838034 30 6 0 3.160296 -3.203317 6.065736 31 1 0 4.024195 -2.785800 6.577210 32 1 0 4.210923 -3.739060 4.289437 33 8 0 2.390614 -4.565943 2.792531 34 6 0 1.683688 -5.502377 2.109432 35 8 0 0.729884 -6.098353 2.559063 36 6 0 2.258502 -5.688279 0.724517 37 1 0 2.185044 -4.750779 0.164914 38 1 0 3.320078 -5.947603 0.783261 39 1 0 1.710418 -6.474003 0.204229 40 1 0 1.788186 -5.268392 4.625249 41 1 0 -0.081177 -4.035003 4.075130 42 8 0 0.795699 -2.372786 3.270945 43 1 0 1.547256 -4.170343 7.081126 44 1 0 2.395582 -2.452431 8.690105 45 1 0 2.970190 -0.460935 7.716584 46 1 0 1.356692 -0.075145 8.269840 47 8 0 -0.896498 -0.256154 1.742987 48 1 0 1.019609 0.977408 -0.496280 49 1 0 1.015608 -0.786048 -0.559804 50 1 0 -0.515404 0.096738 -0.793510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509131 0.000000 3 O 2.360059 1.371847 0.000000 4 C 3.672023 2.379426 1.394499 0.000000 5 C 4.390406 3.057769 2.444048 1.394157 0.000000 6 C 5.748176 4.362611 3.697717 2.405180 1.385564 7 C 6.482915 5.097276 4.228872 2.839146 2.434422 8 C 6.008543 4.709699 3.699405 2.440838 2.783365 9 C 4.685995 3.472214 2.411221 1.399424 2.394835 10 H 4.645779 3.650801 2.606722 2.136566 3.371697 11 H 6.833260 5.597328 4.554998 3.414449 3.868527 12 C 7.980397 6.596335 5.725310 4.343156 3.782212 13 C 8.580605 7.207637 6.474104 5.138930 4.193514 14 C 7.816387 6.551752 5.887388 4.706567 3.525929 15 C 6.571752 5.253900 4.806568 3.690134 2.368144 16 C 7.279902 5.894400 5.715398 4.620117 3.389479 17 H 6.671668 5.290002 5.338187 4.385400 3.268475 18 H 7.955744 6.650071 6.545894 5.536111 4.224212 19 C 8.256828 6.789337 6.482831 5.229122 4.223533 20 N 9.149602 7.706730 7.182138 5.850024 4.853953 21 C 10.274043 8.867928 8.402874 7.116610 5.997406 22 H 10.802931 9.369048 9.016605 7.742116 6.646540 23 H 10.135124 8.795930 8.390027 7.187616 5.946690 24 H 11.021860 9.627162 9.043206 7.725177 6.666594 25 H 7.809016 6.307549 5.964918 4.684273 3.918908 26 H 8.972172 7.507536 7.339666 6.139150 5.154656 27 C 5.750144 4.641884 4.372108 3.638697 2.282800 28 C 6.442734 5.558863 5.108254 4.502217 3.302926 29 C 6.963411 6.051863 5.272848 4.510300 3.510171 30 C 7.629811 6.536718 5.677385 4.642945 3.644366 31 H 8.235625 7.166452 6.161509 5.103000 4.320881 32 H 7.040680 6.311922 5.442071 4.866895 4.097932 33 O 5.897549 5.326424 4.981650 4.763920 3.810817 34 C 6.197690 5.787656 5.738939 5.688170 4.721596 35 O 6.802922 6.278650 6.379423 6.216170 5.103268 36 C 6.137389 6.094494 6.104321 6.360824 5.648763 37 H 5.164310 5.282988 5.346764 5.802108 5.295457 38 H 6.771597 6.759621 6.585932 6.807377 6.138219 39 H 6.701827 6.746308 6.925659 7.232595 6.491245 40 H 7.371600 6.485376 6.134906 5.493902 4.215208 41 H 6.000447 4.952891 4.969736 4.377573 3.063417 42 O 4.314271 3.202700 2.968529 2.472007 1.366742 43 H 8.554528 7.325126 6.774539 5.659627 4.389242 44 H 9.502664 8.169158 7.350244 6.028324 5.134783 45 H 8.382492 7.085766 6.056952 4.734322 4.337740 46 H 8.574854 7.142304 6.348299 4.959786 4.515192 47 O 2.422655 1.205048 2.276258 2.724213 3.041027 48 H 1.092709 2.156091 2.557595 3.931316 4.904208 49 H 1.095426 2.137165 2.702262 3.970607 4.483050 50 H 1.090470 2.134064 3.286134 4.493190 5.109720 6 7 8 9 10 6 C 0.000000 7 C 1.385658 0.000000 8 C 2.380802 1.407391 0.000000 9 C 2.741953 2.435293 1.400599 0.000000 10 H 3.827328 3.421893 2.164461 1.085528 0.000000 11 H 3.376586 2.169870 1.086500 2.152286 2.484182 12 C 2.493359 1.519596 2.590311 3.855594 4.745891 13 C 2.845072 2.601171 3.933255 5.013087 6.008898 14 C 2.451993 2.913542 4.253646 4.983306 6.041053 15 C 1.509802 2.588286 3.825332 4.238161 5.321510 16 C 2.550004 3.393061 4.622481 5.099761 6.151290 17 H 2.791971 3.742210 4.751624 4.988642 5.976517 18 H 3.480503 4.375670 5.654856 6.117646 7.179834 19 C 3.070275 3.278806 4.500038 5.310516 6.306278 20 N 3.519032 3.402362 4.710432 5.762929 6.756651 21 C 4.726479 4.775148 6.120498 7.143681 8.160682 22 H 5.409486 5.461092 6.754067 7.760249 8.755430 23 H 4.801233 5.125432 6.523816 7.411967 8.470839 24 H 5.347592 5.201473 6.499078 7.630603 8.614349 25 H 2.806819 2.733878 3.746175 4.575486 5.498632 26 H 4.097844 4.312998 5.455841 6.233931 7.190895 27 C 2.354925 3.686335 4.641609 4.616540 5.628030 28 C 3.353068 4.471268 5.406735 5.424332 6.386300 29 C 3.290279 4.007653 4.888500 5.114472 6.037541 30 C 2.922294 3.290626 4.349811 4.933283 5.902386 31 H 3.541720 3.506089 4.408414 5.138786 6.015468 32 H 4.088987 4.687197 5.350768 5.450887 6.253267 33 O 4.305360 5.452391 6.145174 5.864331 6.694315 34 C 5.293419 6.550453 7.271772 6.907978 7.721677 35 O 5.519712 6.836823 7.701026 7.434588 8.316979 36 C 6.430846 7.637923 8.171107 7.619669 8.292707 37 H 6.267002 7.443316 7.803122 7.090236 7.662089 38 H 6.841097 7.945963 8.463560 7.971751 8.620720 39 H 7.271238 8.533526 9.105483 8.536111 9.211153 40 H 4.074939 5.171786 6.250851 6.387336 7.385043 41 H 3.196940 4.549775 5.518811 5.437650 6.427285 42 O 2.293508 3.592613 4.129734 3.694167 4.589817 43 H 3.409889 3.969461 5.332719 6.037050 7.104850 44 H 3.826870 3.442610 4.656139 5.812796 6.755913 45 H 3.198251 2.129083 2.814140 4.100996 4.868682 46 H 3.243222 2.179806 2.970958 4.306937 5.094927 47 O 4.188311 5.022313 4.831367 3.790076 4.136661 48 H 6.217467 6.760135 6.076651 4.689553 4.407294 49 H 5.868138 6.714197 6.371780 5.112037 5.183927 50 H 6.438430 7.229634 6.801219 5.503901 5.462602 11 12 13 14 15 11 H 0.000000 12 C 2.838593 0.000000 13 C 4.359090 1.560611 0.000000 14 C 4.956602 2.608467 1.561968 0.000000 15 C 4.741453 3.009525 2.496806 1.557958 0.000000 16 C 5.453766 3.591478 2.914825 2.526849 1.546388 17 H 5.637992 4.264587 3.875439 3.485192 2.177586 18 H 6.484156 4.402064 3.399916 2.804364 2.168775 19 C 5.079663 2.999913 2.435005 2.930445 2.545508 20 N 5.118096 2.487912 1.475363 2.506071 2.951286 21 C 6.530142 3.791066 2.458924 3.113662 3.806745 22 H 7.135756 4.542035 3.388982 4.082022 4.516903 23 H 7.065749 4.327470 2.835826 2.907257 3.607268 24 H 6.777589 3.982038 2.693176 3.535123 4.538449 25 H 4.256546 2.682753 2.739341 3.416769 2.855425 26 H 5.980021 3.985742 3.370591 3.891358 3.497738 27 C 5.670196 4.402450 3.946744 2.647687 1.561562 28 C 6.361058 4.963216 4.350254 2.821774 2.568819 29 C 5.692140 4.287355 3.815264 2.459317 2.859997 30 C 5.019383 3.175061 2.607328 1.515783 2.511423 31 H 4.872325 3.131203 2.797092 2.265050 3.419777 32 H 6.090803 5.021737 4.715367 3.477559 3.886228 33 O 7.126969 6.155263 5.712925 4.216545 3.805638 34 C 8.295208 7.267165 6.702559 5.175141 4.621633 35 O 8.741478 7.453628 6.712359 5.206105 4.593359 36 C 9.177121 8.467099 8.037594 6.525874 5.971603 37 H 8.805455 8.432383 8.197596 6.759580 6.051583 38 H 9.413512 8.684323 8.249826 6.736035 6.408369 39 H 10.134016 9.351827 8.839552 7.313084 6.706504 40 H 7.177772 5.434372 4.525403 2.973657 2.949761 41 H 6.557269 5.218615 4.616421 3.361196 2.220895 42 O 5.211520 4.731424 4.742086 3.679617 2.433592 43 H 6.027168 3.530774 2.165945 1.099110 2.175114 44 H 4.915992 2.154425 1.096400 2.175043 3.455254 45 H 2.805455 1.096245 2.177289 3.107738 3.785051 46 H 2.955454 1.097029 2.153249 3.479543 3.760926 47 O 5.756014 6.464632 6.963760 6.363033 4.920657 48 H 6.774789 8.265346 9.021924 8.357746 7.205576 49 H 7.248227 8.159600 8.628188 7.700193 6.538701 50 H 7.630087 8.724665 9.273896 8.512094 7.168294 16 17 18 19 20 16 C 0.000000 17 H 1.096893 0.000000 18 H 1.098726 1.763276 0.000000 19 C 1.542346 2.173365 2.183863 0.000000 20 N 2.532057 3.454098 2.894420 1.466475 0.000000 21 C 3.234261 4.211565 3.080322 2.461018 1.457200 22 H 3.606454 4.414910 3.387549 2.662762 2.086351 23 H 3.103508 4.110334 2.623127 2.870229 2.178101 24 H 4.212675 5.225824 4.095338 3.387075 2.090676 25 H 2.156413 2.426595 3.066205 1.096004 2.085708 26 H 2.183773 2.554891 2.480084 1.095402 2.089029 27 C 2.577967 2.768770 2.830236 3.941546 4.456191 28 C 3.778248 4.205138 3.787905 5.011030 5.142545 29 C 4.306711 4.930821 4.490991 5.181630 4.957147 30 C 3.863222 4.676066 4.141019 4.376153 3.883214 31 H 4.710654 5.554738 5.049130 4.954205 4.224109 32 H 5.366394 5.935664 5.566279 6.223485 5.952309 33 O 4.976677 5.190546 4.994036 6.298119 6.536324 34 C 5.504257 5.578973 5.330922 6.955142 7.332587 35 O 5.161270 5.204514 4.787094 6.657752 7.116086 36 C 6.922992 6.915187 6.812135 8.369287 8.757518 37 H 7.044619 6.923479 7.089709 8.468215 8.948254 38 H 7.495144 7.612689 7.385587 8.872831 9.099989 39 H 7.494930 7.421520 7.275364 8.990320 9.446514 40 H 3.845576 4.374548 3.542109 5.087261 5.140737 41 H 2.602865 2.570906 2.555900 4.128238 4.833400 42 O 3.414798 3.237224 3.952316 4.641022 5.323440 43 H 2.699646 3.730279 2.527354 3.180776 2.672681 44 H 3.905727 4.916333 4.218155 3.352984 2.071880 45 H 4.581096 5.286622 5.324921 4.056650 3.337773 46 H 3.957883 4.546638 4.790365 2.966011 2.483336 47 O 5.259874 4.496694 5.994235 6.157655 7.239661 48 H 7.994256 7.437906 8.742775 8.854654 9.674164 49 H 7.374053 6.854742 7.948689 8.476647 9.286171 50 H 7.695623 6.966679 8.325670 8.698056 9.710158 21 22 23 24 25 21 C 0.000000 22 H 1.094818 0.000000 23 H 1.103887 1.771573 0.000000 24 H 1.096308 1.770250 1.775789 0.000000 25 H 3.353106 3.534037 3.895384 4.132743 0.000000 26 H 2.589952 2.321602 3.035115 3.576842 1.754191 27 C 5.112905 5.798879 4.664042 5.852537 4.246324 28 C 5.580869 6.422039 4.979225 6.119391 5.424146 29 C 5.480723 6.464820 5.043275 5.783139 5.494708 30 C 4.454600 5.489017 4.197314 4.642153 4.688787 31 H 4.805427 5.876251 4.704732 4.763551 5.168630 32 H 6.480307 7.491754 6.051562 6.693126 6.468080 33 O 7.003670 7.821265 6.374259 7.546361 6.622211 34 C 7.659096 8.374391 6.912227 8.285993 7.365378 35 O 7.285659 7.891052 6.456827 7.988835 7.190956 36 C 9.136859 9.872364 8.403136 9.732707 8.697100 37 H 9.486771 10.215452 8.847476 10.113292 8.662134 38 H 9.444702 10.256889 8.705474 9.934573 9.213247 39 H 9.734144 10.403012 8.937134 10.373378 9.373412 40 H 5.290175 6.093572 4.514647 5.825033 5.697679 41 H 5.311343 5.849055 4.747048 6.162410 4.556281 42 O 6.226693 6.871050 5.935298 6.965857 4.614954 43 H 2.731248 3.692088 2.177545 3.167349 3.941994 44 H 2.557710 3.560990 2.965931 2.324820 3.707940 45 H 4.466370 5.300185 4.980125 4.421290 3.771515 46 H 3.814358 4.356648 4.576741 3.976349 2.457192 47 O 8.359121 8.743794 8.294703 9.205447 5.696193 48 H 10.870114 11.430439 10.801010 11.558687 8.317565 49 H 10.324774 10.919253 10.084438 11.047481 8.146843 50 H 10.802751 11.249083 10.647910 11.615937 8.258521 26 27 28 29 30 26 H 0.000000 27 C 4.752515 0.000000 28 C 5.859547 1.544595 0.000000 29 C 6.157810 2.549576 1.511161 0.000000 30 C 5.380912 2.964617 2.463920 1.336150 0.000000 31 H 5.969066 4.006819 3.468418 2.111677 1.087312 32 H 7.220470 3.423681 2.230210 1.086937 2.132153 33 O 7.128510 2.459555 1.430387 2.383394 3.628089 34 C 7.649463 3.133720 2.401023 3.626694 4.808159 35 O 7.208676 3.182186 2.742685 4.162215 5.156054 36 C 9.089388 4.462166 3.706769 4.672258 5.959605 37 H 9.223598 4.542393 4.021840 4.907847 6.177821 38 H 9.651794 4.995740 3.958507 4.627359 5.954929 39 H 9.622006 5.173267 4.521939 5.613037 6.867081 40 H 5.809173 2.118722 1.096633 2.156769 2.867442 41 H 4.731966 1.093255 2.160416 3.454196 3.893760 42 O 5.478633 1.460018 2.480481 3.225326 3.753926 43 H 3.930312 2.989874 2.968287 2.865868 2.137301 44 H 4.148323 4.785969 4.907920 4.148595 2.834771 45 H 5.027389 5.027312 5.320594 4.357657 3.206572 46 H 3.759484 5.236432 5.944322 5.359350 4.230428 47 O 6.749040 4.401978 5.571395 6.241002 6.620386 48 H 9.614409 6.501648 7.124333 7.455408 8.069762 49 H 9.233764 5.519479 5.984320 6.544520 7.371612 50 H 9.313081 6.317451 7.114763 7.785930 8.452834 31 32 33 34 35 31 H 0.000000 32 H 2.485453 0.000000 33 O 4.490132 2.497596 0.000000 34 C 5.728770 3.774735 1.357674 0.000000 35 O 6.162060 4.547316 2.271741 1.211238 0.000000 36 C 6.767279 4.507778 2.356645 1.510947 2.422890 37 H 6.954219 4.705258 2.642120 2.144156 3.108922 38 H 6.637968 4.238460 2.609608 2.152842 3.144090 39 H 7.718244 5.515557 3.286741 2.138824 2.578334 40 H 3.869516 2.884663 2.053097 2.528834 2.465352 41 H 4.967393 4.307625 2.834909 3.021904 2.685831 42 O 4.639521 3.816776 2.753648 3.454270 3.793542 43 H 2.882034 3.882609 4.388598 5.148851 4.983409 44 H 2.688464 4.931202 6.264849 7.287950 7.325091 45 H 2.795371 4.902128 6.436870 7.649274 7.962379 46 H 4.162718 6.116740 7.158014 8.216593 8.323754 47 O 7.347247 6.685864 5.520954 5.857858 6.119018 48 H 8.557075 7.438591 6.589740 7.015579 7.712681 49 H 7.999223 6.515017 5.236067 5.460303 6.166810 50 H 9.123842 7.930187 6.560886 6.679309 7.153295 36 37 38 39 40 36 C 0.000000 37 H 1.094284 0.000000 38 H 1.094369 1.761546 0.000000 39 H 1.090164 1.787824 1.789799 0.000000 40 H 3.951356 4.507772 4.191526 4.583117 0.000000 41 H 4.408404 4.575793 5.105191 4.913492 2.306165 42 O 4.429062 4.151212 5.033923 5.202062 3.347193 43 H 6.573924 6.969768 6.779724 7.254321 2.700943 44 H 8.598842 8.832078 8.694199 9.415550 4.982130 45 H 8.759032 8.720490 8.848555 9.704612 5.836534 46 H 9.447350 9.393484 9.715427 10.301679 6.359170 47 O 6.363905 5.673435 7.147949 6.915593 6.374753 48 H 6.888874 5.882818 7.408452 7.516080 8.113617 49 H 5.217867 4.196652 5.809996 5.780946 6.897322 50 H 6.592828 5.631111 7.330156 7.008880 7.965807 41 42 43 44 45 41 H 0.000000 42 O 2.044160 0.000000 43 H 3.421421 4.279431 0.000000 44 H 5.471459 5.650952 2.501937 0.000000 45 H 5.945166 5.305402 4.023464 2.289973 0.000000 46 H 5.945043 5.530173 4.268490 2.628194 1.748800 47 O 4.514791 3.110999 7.056099 7.995240 7.118783 48 H 6.872683 5.046377 9.175774 9.901856 8.562986 49 H 5.765523 4.152197 8.373763 9.499577 8.510270 50 H 6.400273 4.933289 9.190889 10.242610 9.213147 46 47 48 49 50 46 H 0.000000 47 O 6.907201 0.000000 48 H 8.835516 3.194911 0.000000 49 H 8.864780 3.039701 1.764604 0.000000 50 H 9.256273 2.589128 1.794489 1.782674 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.830265 -2.328437 -0.506963 2 6 0 -3.339788 -2.320729 -0.743379 3 8 0 -2.676100 -2.365896 0.456388 4 6 0 -1.289483 -2.217882 0.459675 5 6 0 -0.660556 -1.056354 0.013607 6 6 0 0.719353 -0.950716 0.080523 7 6 0 1.513327 -1.869148 0.748459 8 6 0 0.881340 -3.035095 1.219533 9 6 0 -0.495217 -3.216081 1.035113 10 1 0 -0.986240 -4.115155 1.394189 11 1 0 1.452301 -3.795908 1.744554 12 6 0 2.947096 -1.479697 1.067530 13 6 0 3.368933 -0.052537 0.597665 14 6 0 2.180646 0.960317 0.554702 15 6 0 1.153970 0.387311 -0.467469 16 6 0 1.829688 0.284207 -1.854585 17 1 0 1.139631 -0.179930 -2.569828 18 1 0 2.039770 1.296745 -2.225842 19 6 0 3.130288 -0.541066 -1.775864 20 7 0 4.049287 -0.131189 -0.709098 21 6 0 4.863676 1.035594 -1.023454 22 1 0 5.388643 0.856594 -1.967379 23 1 0 4.318028 1.989724 -1.125792 24 1 0 5.619060 1.167516 -0.239948 25 1 0 2.865039 -1.591729 -1.611626 26 1 0 3.668842 -0.504296 -2.729023 27 6 0 -0.225599 1.115424 -0.538993 28 6 0 -0.360884 2.186250 0.565908 29 6 0 0.270243 1.770625 1.874550 30 6 0 1.488372 1.221582 1.877614 31 1 0 1.967166 0.930656 2.809475 32 1 0 -0.302315 1.943663 2.782111 33 8 0 -1.731317 2.512237 0.814203 34 6 0 -2.373897 3.343005 -0.046142 35 8 0 -1.885714 3.778731 -1.065415 36 6 0 -3.768886 3.639813 0.452729 37 1 0 -4.347671 2.712619 0.505435 38 1 0 -3.732267 4.056213 1.464121 39 1 0 -4.256397 4.342737 -0.223058 40 1 0 0.132267 3.080784 0.166892 41 1 0 -0.396400 1.588261 -1.509796 42 8 0 -1.261299 0.093770 -0.415705 43 1 0 2.567866 1.913331 0.167576 44 1 0 4.114135 0.314516 1.313235 45 1 0 3.080445 -1.548130 2.153480 46 1 0 3.667128 -2.184728 0.633991 47 8 0 -2.792107 -2.226475 -1.812632 48 1 0 -5.108835 -3.112797 0.200986 49 1 0 -5.131842 -1.369531 -0.071635 50 1 0 -5.345196 -2.470087 -1.457703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2511576 0.1794134 0.1264331 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2671.4997605067 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.15D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005988 -0.003059 0.004404 Ang= -0.92 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) = -1244.94020923 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591133 0.001646028 0.000493204 2 6 -0.001138461 -0.006740116 0.000450447 3 8 0.002493363 0.002011943 0.000616603 4 6 -0.002594468 -0.001954973 0.000126367 5 6 0.001352880 0.000182578 -0.001799918 6 6 -0.001113638 0.000236012 0.000994873 7 6 0.000861115 0.000535288 0.000323790 8 6 -0.001319771 -0.001301629 -0.002109057 9 6 0.001047708 -0.001458486 0.002130418 10 1 -0.000059888 0.000192919 -0.000138145 11 1 0.000006475 0.000182018 0.000300673 12 6 -0.001761529 0.000871377 -0.000543580 13 6 -0.000751105 0.000166664 -0.000112458 14 6 0.002267489 0.001834990 -0.002227884 15 6 0.002611184 -0.000330358 -0.001616490 16 6 -0.000904740 0.001083305 0.001277980 17 1 -0.000320770 0.000175142 0.000040564 18 1 0.000721770 -0.000420750 -0.000219024 19 6 -0.001056169 -0.000561392 -0.000841313 20 7 0.001837561 0.000518450 -0.000586273 21 6 -0.000529204 0.001382880 0.000209878 22 1 -0.000242444 0.000071448 0.000552999 23 1 -0.000070033 -0.000792510 -0.000703753 24 1 0.000075039 -0.000274197 -0.000081088 25 1 -0.000123806 0.000420481 0.000162011 26 1 -0.000068945 -0.000594223 -0.000147826 27 6 -0.004123443 -0.000378904 0.002544791 28 6 -0.001612808 0.002767083 0.001116238 29 6 -0.000873080 -0.000527305 -0.001128401 30 6 -0.003655818 -0.001078920 -0.000550633 31 1 0.000318491 0.000004308 0.000828153 32 1 -0.000035317 -0.001320555 0.000698462 33 8 0.004839443 -0.001968074 -0.007249405 34 6 0.000281830 0.001097517 0.001040894 35 8 0.000828101 0.000392279 0.002263403 36 6 -0.000140891 0.000694059 0.000218998 37 1 -0.000222643 0.000447605 -0.000355798 38 1 0.000124210 -0.000130526 0.000387544 39 1 -0.000361210 0.000024009 0.000102798 40 1 0.000424801 -0.001816184 0.001224285 41 1 0.001267848 0.000453263 0.000051546 42 8 -0.000130740 0.002485167 0.000898174 43 1 0.000355957 -0.000644601 0.001342318 44 1 0.000035011 -0.000582475 0.000301662 45 1 0.001221202 -0.000010527 -0.000188793 46 1 0.000230826 -0.000022260 0.000113299 47 8 0.000089169 0.002384660 0.000003663 48 1 0.000315721 0.000639835 -0.000455103 49 1 0.000156767 -0.000212895 0.000337134 50 1 0.000038091 0.000220551 -0.000098232 ------------------------------------------------------------------- Cartesian Forces: Max 0.007249405 RMS 0.001433325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010240967 RMS 0.000925497 Search for a local minimum. Step number 12 out of a maximum of 300 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 12 DE= -1.08D-04 DEPred=-3.59D-04 R= 3.01D-01 Trust test= 3.01D-01 RLast= 6.17D-01 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00255 0.00482 0.00537 0.00556 0.00615 Eigenvalues --- 0.00779 0.00859 0.01201 0.01246 0.01376 Eigenvalues --- 0.01461 0.01785 0.01868 0.02118 0.02159 Eigenvalues --- 0.02201 0.02243 0.02397 0.02471 0.02697 Eigenvalues --- 0.02785 0.02788 0.02821 0.02842 0.03013 Eigenvalues --- 0.03370 0.03586 0.03967 0.04216 0.04258 Eigenvalues --- 0.04420 0.04562 0.04774 0.04942 0.04982 Eigenvalues --- 0.05321 0.05593 0.05611 0.05816 0.06020 Eigenvalues --- 0.06356 0.06625 0.06795 0.06847 0.07040 Eigenvalues --- 0.07170 0.07342 0.07351 0.07478 0.07639 Eigenvalues --- 0.07723 0.07955 0.08042 0.08563 0.09464 Eigenvalues --- 0.09686 0.09835 0.10456 0.11098 0.12264 Eigenvalues --- 0.13868 0.14692 0.14833 0.15642 0.15796 Eigenvalues --- 0.15913 0.15989 0.15995 0.15999 0.16000 Eigenvalues --- 0.16005 0.16006 0.16028 0.16124 0.16459 Eigenvalues --- 0.16524 0.16792 0.17780 0.17929 0.19681 Eigenvalues --- 0.21769 0.22527 0.22767 0.23406 0.23927 Eigenvalues --- 0.24648 0.24975 0.24982 0.24992 0.25143 Eigenvalues --- 0.25372 0.25745 0.26521 0.26630 0.27494 Eigenvalues --- 0.27843 0.28512 0.29046 0.29334 0.30514 Eigenvalues --- 0.30832 0.31062 0.31224 0.31793 0.31855 Eigenvalues --- 0.31903 0.31935 0.31973 0.32034 0.32055 Eigenvalues --- 0.32108 0.32123 0.32149 0.32150 0.32170 Eigenvalues --- 0.32203 0.32220 0.32260 0.32289 0.32379 Eigenvalues --- 0.32655 0.33227 0.33327 0.33344 0.33461 Eigenvalues --- 0.34228 0.34900 0.36209 0.37298 0.38026 Eigenvalues --- 0.43803 0.46035 0.48499 0.50136 0.50652 Eigenvalues --- 0.52091 0.52532 0.53476 0.54926 0.55146 Eigenvalues --- 0.56110 0.79240 0.99424 1.02081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.34270365D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39690 0.60310 Iteration 1 RMS(Cart)= 0.07617212 RMS(Int)= 0.00783470 Iteration 2 RMS(Cart)= 0.01655606 RMS(Int)= 0.00018294 Iteration 3 RMS(Cart)= 0.00043942 RMS(Int)= 0.00006425 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00006425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85184 -0.00016 -0.00023 0.00035 0.00012 2.85197 R2 2.06492 0.00079 0.00068 -0.00026 0.00042 2.06534 R3 2.07006 0.00016 0.00001 -0.00063 -0.00062 2.06943 R4 2.06069 0.00002 -0.00008 0.00005 -0.00004 2.06065 R5 2.59241 0.00090 0.00061 0.00161 0.00222 2.59464 R6 2.27721 -0.00061 -0.00020 -0.00018 -0.00038 2.27683 R7 2.63522 -0.00133 -0.00049 0.00049 0.00000 2.63522 R8 2.63457 -0.00306 -0.00165 0.00232 0.00066 2.63523 R9 2.64453 -0.00060 -0.00029 0.00222 0.00197 2.64650 R10 2.61834 -0.00027 -0.00009 -0.00002 -0.00005 2.61829 R11 2.58277 -0.00221 -0.00193 0.00679 0.00498 2.58775 R12 2.61851 -0.00040 -0.00059 0.00259 0.00194 2.62046 R13 2.85311 -0.00113 -0.00056 0.00293 0.00226 2.85537 R14 2.65958 -0.00184 -0.00075 0.00208 0.00133 2.66091 R15 2.87162 -0.00102 -0.00133 0.00220 0.00094 2.87256 R16 2.64675 -0.00241 -0.00159 0.00369 0.00216 2.64891 R17 2.05319 0.00031 0.00022 -0.00021 0.00001 2.05319 R18 2.05135 0.00022 0.00015 -0.00022 -0.00007 2.05128 R19 2.94913 0.00011 -0.00116 0.00125 0.00016 2.94928 R20 2.07160 0.00115 0.00097 -0.00130 -0.00033 2.07127 R21 2.07308 -0.00006 -0.00024 0.00071 0.00046 2.07355 R22 2.95169 0.00010 0.00143 -0.00412 -0.00269 2.94900 R23 2.78803 -0.00046 -0.00095 0.00448 0.00353 2.79156 R24 2.07190 0.00038 0.00025 -0.00047 -0.00023 2.07167 R25 2.94411 -0.00073 -0.00188 -0.00201 -0.00401 2.94010 R26 2.86441 -0.00234 -0.00241 0.00211 -0.00025 2.86417 R27 2.07702 0.00095 0.00087 -0.00126 -0.00039 2.07663 R28 2.92225 0.00085 0.00106 -0.00051 0.00055 2.92280 R29 2.95092 -0.00090 0.00004 -0.00331 -0.00350 2.94742 R30 2.07283 0.00025 0.00017 -0.00044 -0.00027 2.07256 R31 2.07629 0.00023 0.00031 -0.00103 -0.00071 2.07558 R32 2.91461 -0.00089 -0.00073 -0.00144 -0.00217 2.91244 R33 2.77124 0.00039 0.00069 0.00065 0.00136 2.77259 R34 2.07115 0.00038 0.00038 -0.00167 -0.00128 2.06987 R35 2.07001 0.00010 0.00007 -0.00044 -0.00037 2.06964 R36 2.75371 -0.00026 -0.00020 0.00244 0.00225 2.75596 R37 2.06891 0.00047 0.00035 -0.00015 0.00019 2.06910 R38 2.08604 0.00103 0.00085 -0.00107 -0.00022 2.08583 R39 2.07172 0.00000 -0.00010 -0.00049 -0.00060 2.07112 R40 2.91886 0.00228 -0.00022 0.00907 0.00881 2.92768 R41 2.06595 -0.00129 0.00022 -0.00437 -0.00415 2.06180 R42 2.75903 0.00024 0.00048 -0.00234 -0.00189 2.75714 R43 2.85568 -0.00235 0.00007 -0.00492 -0.00482 2.85087 R44 2.70304 0.00457 0.00408 -0.00242 0.00166 2.70470 R45 2.07234 0.00200 -0.00045 0.00692 0.00647 2.07880 R46 2.52496 0.00005 0.00005 -0.00147 -0.00133 2.52363 R47 2.05401 -0.00036 0.00022 -0.00230 -0.00208 2.05193 R48 2.05472 0.00064 0.00065 -0.00093 -0.00028 2.05444 R49 2.56563 -0.00384 0.00253 -0.01924 -0.01671 2.54892 R50 2.28891 0.00000 -0.00034 0.00307 0.00273 2.29163 R51 2.85528 -0.00069 -0.00119 0.00536 0.00417 2.85944 R52 2.06790 0.00058 0.00010 -0.00016 -0.00006 2.06784 R53 2.06806 0.00017 0.00029 0.00001 0.00031 2.06837 R54 2.06011 0.00012 0.00012 -0.00042 -0.00029 2.05982 A1 1.93579 0.00044 -0.00142 -0.00171 -0.00313 1.93266 A2 1.90677 -0.00065 0.00135 0.00048 0.00183 1.90860 A3 1.90758 0.00019 0.00021 0.00027 0.00048 1.90806 A4 1.87622 0.00007 -0.00026 -0.00038 -0.00064 1.87558 A5 1.92969 -0.00030 -0.00120 -0.00005 -0.00126 1.92843 A6 1.90730 0.00023 0.00138 0.00143 0.00281 1.91011 A7 1.91839 -0.00071 -0.00108 0.00211 0.00106 1.91945 A8 2.19972 0.00070 0.00143 -0.00169 -0.00023 2.19949 A9 2.16362 0.00013 0.00017 -0.00068 -0.00047 2.16315 A10 2.07102 -0.00282 -0.00321 0.00554 0.00233 2.07335 A11 2.13678 0.00031 0.00025 0.00246 0.00273 2.13951 A12 2.08245 -0.00030 -0.00015 -0.00163 -0.00176 2.08069 A13 2.05986 -0.00003 -0.00018 -0.00073 -0.00095 2.05891 A14 2.09133 -0.00014 0.00026 -0.00024 -0.00004 2.09129 A15 2.21844 -0.00024 -0.00024 0.00340 0.00328 2.22172 A16 1.97008 0.00039 0.00018 -0.00273 -0.00263 1.96745 A17 2.14528 0.00004 -0.00029 0.00389 0.00365 2.14893 A18 1.91423 -0.00023 -0.00042 -0.00237 -0.00292 1.91131 A19 2.21107 0.00016 0.00107 0.00022 0.00129 2.21236 A20 2.04109 -0.00046 -0.00015 -0.00196 -0.00219 2.03889 A21 2.06233 0.00039 0.00047 -0.00251 -0.00206 2.06027 A22 2.17211 0.00008 -0.00032 0.00495 0.00472 2.17683 A23 2.09939 0.00019 0.00022 0.00035 0.00056 2.09995 A24 2.10120 -0.00024 -0.00071 0.00241 0.00171 2.10291 A25 2.08246 0.00005 0.00047 -0.00272 -0.00224 2.08022 A26 2.11741 0.00042 0.00022 0.00086 0.00109 2.11850 A27 2.06016 -0.00027 -0.00028 0.00005 -0.00025 2.05991 A28 2.10371 -0.00014 0.00020 -0.00080 -0.00061 2.10310 A29 2.01107 -0.00056 -0.00122 0.00034 -0.00088 2.01020 A30 1.88260 0.00008 -0.00090 0.00281 0.00189 1.88448 A31 1.95152 0.00026 0.00094 -0.00077 0.00018 1.95169 A32 1.89912 0.00005 -0.00019 -0.00390 -0.00408 1.89504 A33 1.86640 0.00020 0.00106 -0.00056 0.00050 1.86690 A34 1.84577 0.00000 0.00043 0.00211 0.00254 1.84831 A35 1.97756 0.00015 0.00071 -0.00423 -0.00357 1.97399 A36 1.92045 -0.00017 0.00024 0.00197 0.00221 1.92266 A37 1.86855 0.00023 0.00091 -0.00396 -0.00304 1.86551 A38 1.94017 0.00010 0.00035 0.00263 0.00300 1.94316 A39 1.89435 -0.00033 -0.00140 0.00242 0.00103 1.89538 A40 1.85718 0.00001 -0.00093 0.00126 0.00033 1.85751 A41 1.85551 -0.00020 -0.00002 -0.00080 -0.00085 1.85467 A42 2.02107 0.00049 0.00092 -0.00328 -0.00234 2.01873 A43 1.87960 -0.00035 -0.00341 0.00308 -0.00030 1.87930 A44 1.91244 0.00014 0.00278 -0.00509 -0.00236 1.91008 A45 1.89650 0.00032 0.00060 0.00738 0.00797 1.90448 A46 1.89531 -0.00039 -0.00094 -0.00039 -0.00129 1.89402 A47 1.85200 0.00003 0.00162 -0.00317 -0.00151 1.85049 A48 1.97390 -0.00026 -0.00176 -0.00462 -0.00638 1.96752 A49 1.74724 0.00018 0.00000 0.00021 0.00012 1.74736 A50 1.90190 0.00005 -0.00193 0.00952 0.00763 1.90953 A51 2.02723 -0.00005 0.00212 0.00284 0.00489 2.03212 A52 1.95632 0.00003 0.00010 -0.00602 -0.00590 1.95042 A53 1.91582 0.00035 0.00113 -0.00329 -0.00216 1.91366 A54 1.90202 -0.00083 -0.00178 0.00016 -0.00162 1.90040 A55 1.93732 0.00028 0.00029 -0.00019 0.00010 1.93741 A56 1.86492 0.00017 0.00090 -0.00149 -0.00060 1.86432 A57 1.91492 -0.00050 -0.00040 0.00135 0.00096 1.91587 A58 1.92742 0.00053 -0.00011 0.00338 0.00325 1.93068 A59 1.99986 -0.00050 -0.00021 -0.00311 -0.00333 1.99653 A60 1.89284 0.00015 0.00050 0.00278 0.00328 1.89613 A61 1.93073 -0.00001 -0.00097 0.00153 0.00055 1.93129 A62 1.88661 0.00008 0.00052 -0.00049 0.00004 1.88665 A63 1.89177 0.00028 -0.00016 -0.00235 -0.00252 1.88925 A64 1.85621 0.00004 0.00040 0.00200 0.00239 1.85861 A65 1.95004 0.00049 0.00141 0.00190 0.00329 1.95333 A66 1.98899 0.00045 0.00072 -0.00189 -0.00117 1.98781 A67 2.00105 -0.00104 -0.00202 -0.00532 -0.00733 1.99372 A68 1.89976 0.00021 0.00055 -0.00052 0.00003 1.89979 A69 2.02175 -0.00034 0.00026 -0.00685 -0.00660 2.01515 A70 1.90419 0.00027 0.00017 0.00118 0.00134 1.90553 A71 1.87382 0.00010 -0.00008 0.00273 0.00265 1.87647 A72 1.88122 -0.00019 -0.00050 0.00243 0.00193 1.88315 A73 1.87846 -0.00004 -0.00047 0.00166 0.00119 1.87964 A74 1.94751 0.00000 0.00179 -0.00185 -0.00027 1.94724 A75 1.96098 0.00033 -0.00115 0.00966 0.00863 1.96961 A76 1.87188 -0.00033 -0.00120 -0.00346 -0.00482 1.86706 A77 1.89830 0.00004 0.00108 -0.00772 -0.00663 1.89168 A78 1.94184 -0.00014 0.00133 -0.00232 -0.00074 1.94109 A79 1.84087 0.00011 -0.00209 0.00625 0.00419 1.84506 A80 1.97383 0.00003 0.00234 0.01057 0.01266 1.98649 A81 1.94559 0.00108 -0.01083 0.00627 -0.00462 1.94097 A82 1.83988 -0.00002 0.00880 -0.03072 -0.02196 1.81791 A83 1.88862 -0.00031 0.00939 0.00617 0.01549 1.90411 A84 1.93011 -0.00075 -0.00676 -0.01273 -0.01943 1.91067 A85 1.88400 -0.00004 -0.00358 0.02020 0.01658 1.90058 A86 2.08950 -0.00045 0.00222 -0.00263 -0.00051 2.08899 A87 2.04799 0.00014 -0.00033 0.00337 0.00281 2.05080 A88 2.14568 0.00030 -0.00199 -0.00089 -0.00311 2.14257 A89 2.07738 0.00119 0.00227 0.00672 0.00901 2.08639 A90 2.09526 -0.00106 -0.00190 -0.00342 -0.00542 2.08985 A91 2.10990 -0.00013 -0.00028 -0.00269 -0.00307 2.10683 A92 2.07477 -0.01024 0.00290 -0.06923 -0.06632 2.00845 A93 2.16835 -0.00317 0.00551 -0.04082 -0.03533 2.13302 A94 1.92618 0.00125 -0.00344 0.02330 0.01983 1.94601 A95 2.18865 0.00192 -0.00206 0.01750 0.01541 2.20407 A96 1.91536 0.00014 0.00148 0.00088 0.00235 1.91771 A97 1.92729 -0.00043 -0.00228 0.00198 -0.00030 1.92699 A98 1.91225 -0.00040 -0.00035 -0.00059 -0.00094 1.91132 A99 1.87086 0.00031 0.00053 -0.00138 -0.00086 1.87000 A100 1.91735 0.00002 0.00141 -0.00089 0.00052 1.91787 A101 1.92039 0.00037 -0.00074 -0.00002 -0.00075 1.91964 A102 1.87924 0.00001 0.00023 -0.00117 -0.00134 1.87790 D1 -0.83648 0.00119 -0.01545 -0.01502 -0.03047 -0.86695 D2 2.36138 -0.00113 -0.02789 -0.01011 -0.03800 2.32338 D3 1.22860 0.00114 -0.01578 -0.01621 -0.03200 1.19661 D4 -1.85673 -0.00118 -0.02822 -0.01131 -0.03953 -1.89625 D5 -2.96845 0.00115 -0.01316 -0.01401 -0.02717 -2.99562 D6 0.22941 -0.00117 -0.02560 -0.00911 -0.03470 0.19470 D7 -3.01948 -0.00153 -0.01266 0.01026 -0.00241 -3.02189 D8 0.06726 0.00075 -0.00050 0.00544 0.00494 0.07220 D9 1.08441 0.00010 0.00145 0.01006 0.01152 1.09593 D10 -2.15637 -0.00010 0.00047 0.01129 0.01174 -2.14462 D11 3.10573 -0.00007 -0.00021 0.00021 0.00000 3.10573 D12 0.05831 -0.00023 -0.00317 -0.00577 -0.00890 0.04940 D13 0.06210 0.00015 0.00076 -0.00094 -0.00018 0.06193 D14 -2.98532 -0.00001 -0.00220 -0.00692 -0.00908 -2.99440 D15 -2.99414 -0.00010 -0.00107 -0.00770 -0.00875 -3.00290 D16 0.08129 0.00015 0.00127 -0.00592 -0.00465 0.07664 D17 0.05263 -0.00027 -0.00198 -0.00635 -0.00833 0.04430 D18 3.12806 -0.00002 0.00035 -0.00456 -0.00422 3.12384 D19 -0.16651 -0.00003 -0.00011 0.01331 0.01320 -0.15331 D20 3.13477 0.00012 -0.00251 0.00245 -0.00004 3.13473 D21 2.89360 0.00008 0.00242 0.01878 0.02116 2.91476 D22 -0.08831 0.00023 0.00003 0.00792 0.00792 -0.08039 D23 2.95637 -0.00004 0.00016 -0.02212 -0.02195 2.93442 D24 -0.09656 -0.00017 -0.00263 -0.02784 -0.03042 -0.12698 D25 0.14528 0.00002 0.00064 -0.01789 -0.01724 0.12804 D26 -2.86958 0.00000 0.00069 -0.02225 -0.02154 -2.89112 D27 3.09908 -0.00020 0.00329 -0.00527 -0.00198 3.09710 D28 0.08421 -0.00021 0.00334 -0.00963 -0.00628 0.07794 D29 2.32983 -0.00011 0.00532 0.01617 0.02139 2.35123 D30 -1.86926 -0.00017 0.00300 0.02315 0.02614 -1.84313 D31 0.21511 -0.00015 0.00235 0.01414 0.01649 0.23160 D32 -0.64453 0.00007 0.00298 0.00439 0.00731 -0.63722 D33 1.43956 0.00000 0.00066 0.01137 0.01205 1.45161 D34 -2.75926 0.00003 0.00000 0.00236 0.00240 -2.75685 D35 -0.02598 -0.00016 -0.00189 0.01045 0.00854 -0.01743 D36 3.13387 -0.00006 -0.00116 0.00769 0.00652 3.14040 D37 2.98007 -0.00012 -0.00188 0.01447 0.01257 2.99264 D38 -0.14326 -0.00002 -0.00114 0.01171 0.01055 -0.13272 D39 0.00299 0.00006 -0.00893 0.00493 -0.00401 -0.00102 D40 2.12809 -0.00019 -0.01067 0.00224 -0.00845 2.11964 D41 -2.13283 0.00000 -0.01018 0.00605 -0.00414 -2.13697 D42 -3.00154 0.00009 -0.00890 0.00082 -0.00808 -3.00962 D43 -0.87643 -0.00016 -0.01064 -0.00187 -0.01252 -0.88895 D44 1.14583 0.00003 -0.01015 0.00194 -0.00821 1.13762 D45 -0.07101 0.00028 0.00260 0.00149 0.00407 -0.06694 D46 3.13838 0.00003 0.00023 -0.00037 -0.00015 3.13823 D47 3.05252 0.00018 0.00186 0.00427 0.00611 3.05863 D48 -0.02127 -0.00008 -0.00052 0.00241 0.00189 -0.01939 D49 0.50776 0.00009 0.00777 0.00392 0.01166 0.51942 D50 -1.67625 -0.00002 0.00659 0.00207 0.00864 -1.66761 D51 2.59561 -0.00008 0.00706 0.00175 0.00879 2.60440 D52 -1.60841 0.00033 0.00992 0.00299 0.01289 -1.59552 D53 2.49077 0.00022 0.00873 0.00114 0.00987 2.50064 D54 0.47944 0.00016 0.00921 0.00081 0.01002 0.48946 D55 2.68854 0.00020 0.00898 0.00271 0.01167 2.70021 D56 0.50453 0.00009 0.00779 0.00086 0.00865 0.51318 D57 -1.50679 0.00003 0.00827 0.00053 0.00880 -1.49800 D58 -1.06370 -0.00010 -0.00110 -0.01136 -0.01243 -1.07613 D59 1.06478 0.00023 0.00306 -0.02062 -0.01760 1.04717 D60 -3.09379 -0.00021 -0.00014 -0.02097 -0.02108 -3.11488 D61 1.10966 -0.00013 0.00004 -0.00991 -0.00987 1.09980 D62 -3.04505 0.00020 0.00421 -0.01917 -0.01503 -3.06008 D63 -0.92043 -0.00024 0.00100 -0.01952 -0.01851 -0.93895 D64 -3.13672 -0.00026 -0.00173 -0.00541 -0.00712 3.13934 D65 -1.00825 0.00007 0.00243 -0.01468 -0.01229 -1.02054 D66 1.11637 -0.00037 -0.00077 -0.01503 -0.01577 1.10060 D67 1.17956 0.00022 0.00514 -0.00383 0.00129 1.18085 D68 -2.80070 -0.00039 0.00426 -0.01144 -0.00720 -2.80790 D69 -1.02569 0.00008 0.00378 -0.00173 0.00206 -1.02363 D70 1.27723 -0.00053 0.00289 -0.00934 -0.00643 1.27080 D71 -3.08512 0.00042 0.00582 -0.00681 -0.00100 -3.08611 D72 -0.78219 -0.00020 0.00494 -0.01442 -0.00949 -0.79168 D73 1.06887 -0.00013 -0.00504 0.00764 0.00264 1.07151 D74 -1.06177 0.00013 -0.00281 0.00973 0.00691 -1.05486 D75 2.99231 0.00008 -0.00297 0.00728 0.00423 2.99654 D76 -1.12724 -0.00068 -0.00790 0.01533 0.00751 -1.11973 D77 3.02530 -0.00042 -0.00567 0.01742 0.01178 3.03708 D78 0.79620 -0.00047 -0.00583 0.01497 0.00910 0.80529 D79 3.08759 -0.00048 -0.00873 0.01440 0.00575 3.09334 D80 0.95694 -0.00022 -0.00650 0.01649 0.01002 0.96696 D81 -1.27216 -0.00027 -0.00666 0.01404 0.00734 -1.26482 D82 -2.82826 -0.00003 0.00757 0.00825 0.01600 -2.81226 D83 0.27513 0.00009 0.01074 0.02657 0.03738 0.31250 D84 -0.73039 0.00014 0.01033 0.00103 0.01149 -0.71890 D85 2.37300 0.00026 0.01350 0.01935 0.03286 2.40586 D86 1.33871 0.00038 0.01211 0.00678 0.01899 1.35770 D87 -1.84109 0.00050 0.01528 0.02510 0.04036 -1.80072 D88 1.02129 0.00016 0.00427 -0.00509 -0.00084 1.02045 D89 3.05813 0.00009 0.00497 -0.00865 -0.00370 3.05443 D90 -1.09865 0.00037 0.00383 -0.00445 -0.00066 -1.09931 D91 3.07642 0.00007 0.00395 -0.00557 -0.00160 3.07482 D92 -1.16992 0.00000 0.00464 -0.00914 -0.00447 -1.17439 D93 0.95648 0.00029 0.00350 -0.00494 -0.00142 0.95505 D94 -0.93823 0.00007 0.00529 0.00126 0.00653 -0.93171 D95 1.09861 0.00000 0.00598 -0.00230 0.00366 1.10227 D96 -3.05818 0.00029 0.00484 0.00189 0.00671 -3.05147 D97 1.86445 -0.00030 -0.00169 -0.03606 -0.03769 1.82676 D98 -2.28135 -0.00001 0.00020 -0.04045 -0.04024 -2.32158 D99 -0.26629 0.00010 -0.00365 -0.02976 -0.03343 -0.29973 D100 -0.11959 -0.00043 -0.00449 -0.03359 -0.03799 -0.15758 D101 2.01780 -0.00014 -0.00260 -0.03797 -0.04054 1.97726 D102 -2.25033 -0.00003 -0.00645 -0.02729 -0.03373 -2.28407 D103 -2.32159 -0.00048 -0.00370 -0.04400 -0.04762 -2.36921 D104 -0.18420 -0.00019 -0.00180 -0.04838 -0.05016 -0.23436 D105 1.83085 -0.00009 -0.00566 -0.03770 -0.04336 1.78749 D106 -0.87158 0.00034 0.00001 0.00215 0.00216 -0.86942 D107 1.23756 0.00023 0.00091 0.00150 0.00240 1.23996 D108 -3.01622 0.00036 0.00114 0.00639 0.00753 -3.00868 D109 -2.99205 0.00006 -0.00133 0.00551 0.00417 -2.98788 D110 -0.88292 -0.00005 -0.00043 0.00485 0.00441 -0.87850 D111 1.14650 0.00008 -0.00020 0.00974 0.00954 1.15604 D112 1.23992 -0.00016 -0.00212 0.00449 0.00237 1.24228 D113 -2.93413 -0.00028 -0.00122 0.00384 0.00261 -2.93152 D114 -0.90472 -0.00015 -0.00098 0.00872 0.00774 -0.89698 D115 0.89833 -0.00027 -0.00345 0.00311 -0.00035 0.89798 D116 -1.39850 -0.00041 -0.00396 0.00900 0.00504 -1.39346 D117 -1.21424 -0.00019 -0.00434 0.00194 -0.00239 -1.21663 D118 2.77212 -0.00033 -0.00484 0.00784 0.00300 2.77512 D119 3.06384 -0.00042 -0.00499 0.00107 -0.00392 3.05992 D120 0.76701 -0.00056 -0.00550 0.00697 0.00147 0.76848 D121 3.06496 -0.00032 -0.00989 -0.02329 -0.03319 3.03177 D122 -1.10568 -0.00027 -0.00938 -0.02485 -0.03424 -1.13992 D123 1.01639 -0.00036 -0.00969 -0.02657 -0.03627 0.98012 D124 -0.94023 -0.00017 -0.00908 -0.02755 -0.03662 -0.97685 D125 1.17231 -0.00012 -0.00857 -0.02911 -0.03767 1.13464 D126 -2.98880 -0.00021 -0.00888 -0.03083 -0.03970 -3.02850 D127 -0.64959 0.00084 0.01194 0.03062 0.04260 -0.60699 D128 -2.78229 0.00041 0.00609 0.01006 0.01623 -2.76606 D129 1.46117 -0.00008 0.01084 0.00070 0.01149 1.47267 D130 -2.82253 0.00039 0.01139 0.02508 0.03652 -2.78601 D131 1.32796 -0.00003 0.00555 0.00452 0.01015 1.33811 D132 -0.71177 -0.00052 0.01029 -0.00484 0.00542 -0.70635 D133 1.44033 0.00032 0.01254 0.02341 0.03581 1.47614 D134 -0.69236 -0.00010 0.00669 0.00285 0.00944 -0.68293 D135 -2.73209 -0.00059 0.01144 -0.00651 0.00470 -2.72739 D136 0.23422 0.00003 0.00395 0.03590 0.03980 0.27402 D137 -1.90006 0.00033 0.00170 0.04188 0.04374 -1.85633 D138 2.32771 0.00030 0.00096 0.04862 0.04957 2.37729 D139 0.79835 -0.00094 -0.00858 -0.01746 -0.02625 0.77210 D140 -2.34906 -0.00125 -0.01744 -0.04527 -0.06287 -2.41193 D141 2.96259 0.00024 -0.01397 0.00237 -0.01157 2.95102 D142 -0.18482 -0.00007 -0.02283 -0.02544 -0.04819 -0.23301 D143 -1.26046 -0.00043 -0.01662 0.02327 0.00650 -1.25395 D144 1.87532 -0.00074 -0.02548 -0.00454 -0.03012 1.84520 D145 -1.36764 -0.00034 -0.20470 0.00232 -0.20232 -1.56996 D146 2.73446 -0.00089 -0.20691 -0.01973 -0.22651 2.50795 D147 0.64509 0.00020 -0.20204 -0.01939 -0.22163 0.42347 D148 -0.05632 0.00000 -0.00338 0.00215 -0.00121 -0.05752 D149 3.12381 -0.00010 -0.00655 -0.01631 -0.02275 3.10107 D150 3.09143 0.00033 0.00596 0.03157 0.03740 3.12883 D151 -0.01162 0.00023 0.00279 0.01311 0.01586 0.00424 D152 0.07410 -0.00194 -0.00863 -0.06756 -0.07602 -0.00192 D153 -3.06606 -0.00204 -0.00920 -0.05427 -0.06363 -3.12969 D154 -1.07963 -0.00003 0.02136 0.00093 0.02224 -1.05739 D155 0.97904 0.00018 0.02153 0.00097 0.02245 1.00149 D156 3.09697 0.00011 0.01892 0.00184 0.02071 3.11768 D157 2.06341 -0.00012 0.02078 0.01447 0.03530 2.09871 D158 -2.16110 0.00008 0.02095 0.01451 0.03551 -2.12559 D159 -0.04317 0.00001 0.01834 0.01538 0.03377 -0.00941 Item Value Threshold Converged? Maximum Force 0.010241 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.736279 0.001800 NO RMS Displacement 0.086356 0.001200 NO Predicted change in Energy=-9.695839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380326 0.162574 -0.239204 2 6 0 0.130426 0.074681 1.246560 3 8 0 1.308040 0.246663 1.931277 4 6 0 1.315731 0.056426 3.312716 5 6 0 1.024806 -1.172967 3.903138 6 6 0 1.090823 -1.308721 5.280428 7 6 0 1.604927 -0.327680 6.114788 8 6 0 1.925018 0.908059 5.520460 9 6 0 1.741846 1.099808 4.144031 10 1 0 1.984701 2.052224 3.683358 11 1 0 2.330646 1.719010 6.119054 12 6 0 1.932069 -0.709062 7.549435 13 6 0 1.642225 -2.196250 7.923633 14 6 0 1.784094 -3.171007 6.713251 15 6 0 0.724086 -2.722842 5.666276 16 6 0 -0.688198 -2.825381 6.288497 17 1 0 -1.432586 -2.446063 5.577955 18 1 0 -0.924480 -3.883983 6.461421 19 6 0 -0.770957 -2.028694 7.605210 20 7 0 0.311408 -2.312507 8.554203 21 6 0 0.127172 -3.537855 9.323281 22 1 0 -0.835328 -3.488063 9.842862 23 1 0 0.139974 -4.472721 8.736616 24 1 0 0.915704 -3.609297 10.081115 25 1 0 -0.745169 -0.959325 7.369576 26 1 0 -1.725800 -2.213093 8.108948 27 6 0 0.792023 -3.414222 4.269826 28 6 0 2.070703 -4.276532 4.122844 29 6 0 3.276514 -3.702676 4.824716 30 6 0 3.151435 -3.212608 6.060680 31 1 0 4.016478 -2.829469 6.596238 32 1 0 4.228091 -3.746574 4.303555 33 8 0 2.391331 -4.496613 2.745424 34 6 0 1.835729 -5.597013 2.197914 35 8 0 1.119506 -6.342933 2.831334 36 6 0 2.240211 -5.760018 0.748964 37 1 0 1.906131 -4.893838 0.169731 38 1 0 3.330110 -5.806791 0.659891 39 1 0 1.794132 -6.669539 0.346590 40 1 0 1.801180 -5.238237 4.583931 41 1 0 -0.074198 -4.045900 4.067206 42 8 0 0.751573 -2.354728 3.267543 43 1 0 1.535487 -4.181135 7.067404 44 1 0 2.373846 -2.480428 8.689010 45 1 0 2.996021 -0.507348 7.718801 46 1 0 1.389314 -0.085690 8.271125 47 8 0 -0.926030 -0.163732 1.774497 48 1 0 0.961554 1.055830 -0.481623 49 1 0 0.963703 -0.706480 -0.561152 50 1 0 -0.574550 0.173968 -0.765667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509195 0.000000 3 O 2.361930 1.373022 0.000000 4 C 3.674560 2.382075 1.394498 0.000000 5 C 4.399776 3.068216 2.446183 1.394504 0.000000 6 C 5.756375 4.371298 3.699083 2.405431 1.385537 7 C 6.489469 5.102518 4.233175 2.843022 2.437713 8 C 6.009622 4.709703 3.701397 2.443490 2.785100 9 C 4.684538 3.470288 2.410877 1.400466 2.395346 10 H 4.640182 3.645133 2.605323 2.137313 3.372175 11 H 6.830350 5.593387 4.555327 3.416104 3.870275 12 C 7.989403 6.602000 5.732933 4.349210 3.786002 13 C 8.590014 7.212902 6.479802 5.142149 4.194364 14 C 7.837089 6.569156 5.896980 4.711616 3.530640 15 C 6.581679 5.264262 4.807201 3.689663 2.366685 16 C 7.258133 5.873809 5.692784 4.601718 3.369687 17 H 6.628045 5.249584 5.297175 4.352815 3.234897 18 H 7.935711 6.631637 6.524460 5.519031 4.206439 19 C 8.225687 6.757891 6.457011 5.208406 4.202662 20 N 9.135359 7.689803 7.169783 5.838980 4.841476 21 C 10.256626 8.847815 8.388012 7.103408 5.981336 22 H 10.791340 9.355331 9.007518 7.735196 6.640789 23 H 10.104904 8.762414 8.363589 7.163398 5.918937 24 H 11.001028 9.604046 9.024534 7.707708 6.641912 25 H 7.772962 6.271137 5.936765 4.662314 3.898031 26 H 8.931473 7.468055 7.308776 6.116001 5.131913 27 C 5.770122 4.663720 4.374604 3.638093 2.282952 28 C 6.449070 5.565136 5.083692 4.472227 3.282421 29 C 6.997953 6.080254 5.276756 4.501295 3.509832 30 C 7.665470 6.565707 5.693561 4.648408 3.652078 31 H 8.300433 7.221810 6.209677 5.138476 4.352803 32 H 7.122036 6.382638 5.486378 4.891463 4.128538 33 O 5.887289 5.315544 4.933054 4.712631 3.775489 34 C 6.421105 5.998437 5.873509 5.785720 4.810153 35 O 7.231612 6.683977 6.653452 6.420438 5.280747 36 C 6.285916 6.224347 6.192497 6.423278 5.697987 37 H 5.297416 5.385060 5.466764 5.893390 5.344151 38 H 6.718848 6.721151 6.507649 6.743331 6.107815 39 H 7.001412 7.004453 7.112058 7.366503 6.591904 40 H 7.379039 6.492808 6.112601 5.466726 4.194360 41 H 6.038461 4.997709 4.989877 4.396616 3.080336 42 O 4.332656 3.220593 2.976995 2.476687 1.369378 43 H 8.578388 7.346318 6.785053 5.665942 4.395731 44 H 9.522216 8.182394 7.364776 6.038193 5.141394 45 H 8.403600 7.102133 6.075627 4.749189 4.346035 46 H 8.573528 7.138279 6.349074 4.960990 4.516010 47 O 2.422402 1.204847 2.276856 2.727651 3.058665 48 H 1.092932 2.154077 2.568441 3.939704 4.919113 49 H 1.095096 2.138315 2.690586 3.963938 4.489013 50 H 1.090450 2.134457 3.289823 4.496686 5.115654 6 7 8 9 10 6 C 0.000000 7 C 1.386687 0.000000 8 C 2.380674 1.408095 0.000000 9 C 2.741576 2.437283 1.401740 0.000000 10 H 3.826957 3.423452 2.165092 1.085493 0.000000 11 H 3.377515 2.171549 1.086504 2.151932 2.482605 12 C 2.493127 1.520095 2.594584 3.860696 4.751213 13 C 2.842233 2.600936 3.935981 5.015906 6.012218 14 C 2.449840 2.911145 4.252221 4.984229 6.041742 15 C 1.510998 2.591109 3.827132 4.238599 5.321877 16 C 2.545855 3.395160 4.621401 5.090281 6.141838 17 H 2.783821 3.741954 4.746255 4.970549 5.958350 18 H 3.476804 4.377824 5.654087 6.108826 7.170741 19 C 3.064180 3.280188 4.498775 5.299195 6.295115 20 N 3.511792 3.400511 4.709498 5.756706 6.750994 21 C 4.716176 4.773197 6.120444 7.137206 8.155251 22 H 5.410674 5.462728 6.754891 7.756743 8.751390 23 H 4.781240 5.118734 6.517886 7.396683 8.456557 24 H 5.326341 5.193822 6.498060 7.622804 8.609697 25 H 2.803120 2.737959 3.746498 4.563925 5.487242 26 H 4.092894 4.315692 5.456219 6.222576 7.179596 27 C 2.354514 3.686657 4.640030 4.614592 5.625696 28 C 3.332877 4.447271 5.371642 5.386430 6.344581 29 C 3.273521 3.981092 4.854841 5.087474 6.007525 30 C 2.911993 3.273748 4.333109 4.925182 5.893334 31 H 3.550140 3.508037 4.415950 5.160086 6.036880 32 H 4.091438 4.674440 5.333911 5.449246 6.248480 33 O 4.275537 5.417660 6.093336 5.804986 6.628147 34 C 5.333501 6.569707 7.305015 6.974497 7.793560 35 O 5.598409 6.870224 7.775418 7.583197 8.482522 36 C 6.455176 7.661980 8.205471 7.670206 8.349076 37 H 6.295793 7.502281 7.892570 7.193459 7.784570 38 H 6.826156 7.921667 8.407652 7.897020 8.527344 39 H 7.319547 8.574793 9.176385 8.647893 9.340208 40 H 4.053494 5.147389 6.218470 6.353570 7.348165 41 H 3.212683 4.564780 5.536291 5.457310 6.447754 42 O 2.293671 3.597769 4.135019 3.699013 4.595077 43 H 3.412005 3.970066 5.333354 6.039624 7.106922 44 H 3.825896 3.442700 4.660794 5.820167 6.764091 45 H 3.196504 2.130794 2.825443 4.115201 4.884566 46 H 3.244868 2.180559 2.973326 4.308432 5.096348 47 O 4.203599 5.027002 4.827986 3.785339 4.126326 48 H 6.229691 6.770574 6.080716 4.691212 4.403033 49 H 5.873918 6.717353 6.365287 5.099700 5.164180 50 H 6.444152 7.234806 6.804566 5.507087 5.465476 11 12 13 14 15 11 H 0.000000 12 C 2.846118 0.000000 13 C 4.365741 1.560693 0.000000 14 C 4.956214 2.604280 1.560545 0.000000 15 C 4.745112 3.010120 2.493178 1.555836 0.000000 16 C 5.458353 3.596467 2.915535 2.532213 1.546681 17 H 5.639373 4.269052 3.875445 3.487330 2.176153 18 H 6.488959 4.407241 3.402129 2.812139 2.167550 19 C 5.086638 3.008470 2.439860 2.937474 2.544889 20 N 5.124490 2.491413 1.477230 2.508970 2.945981 21 C 6.538883 3.795556 2.460549 3.113233 3.793973 22 H 7.141691 4.543252 3.389762 4.093453 4.523406 23 H 7.070234 4.334297 2.846053 2.914035 3.581934 24 H 6.789024 3.981679 2.679415 3.505525 4.507030 25 H 4.265902 2.694918 2.745289 3.423371 2.858310 26 H 5.989647 3.994392 3.373161 3.896783 3.496917 27 C 5.668957 4.401527 3.944186 2.648337 1.559710 28 C 6.324472 4.948494 4.353982 2.830996 2.570897 29 C 5.653730 4.265367 3.813595 2.465068 2.860627 30 C 4.999796 3.157688 2.604092 1.515652 2.507478 31 H 4.874259 3.122415 2.792852 2.261389 3.422871 32 H 6.063740 5.003392 4.711175 3.480092 3.896548 33 O 7.072413 6.134736 5.715476 4.227247 3.802281 34 C 8.315316 7.248457 6.662319 5.126056 4.639628 35 O 8.790386 7.393324 6.587847 5.056884 4.615010 36 C 9.207708 8.476645 8.033299 6.517955 5.975201 37 H 8.905303 8.483694 8.213989 6.767621 6.026812 38 H 9.350886 8.683731 8.285343 6.780907 6.431640 39 H 10.196908 9.350256 8.800282 7.264585 6.709730 40 H 7.144244 5.415235 4.520239 2.967783 2.942586 41 H 6.574766 5.223554 4.608616 3.349663 2.223683 42 O 5.217272 4.736707 4.743158 3.688539 2.426970 43 H 6.028546 3.527737 2.164322 1.098904 2.179025 44 H 4.923598 2.152100 1.096280 2.174473 3.452158 45 H 2.821096 1.096069 2.174192 3.094346 3.779280 46 H 2.962171 1.097275 2.153876 3.478793 3.765944 47 O 5.746810 6.466531 6.966989 6.385904 4.941444 48 H 6.773711 8.279773 9.038123 8.385043 7.220209 49 H 7.237174 8.168193 8.641261 7.724240 6.550114 50 H 7.630642 8.729479 9.275557 8.525624 7.172716 16 17 18 19 20 16 C 0.000000 17 H 1.096752 0.000000 18 H 1.098349 1.762469 0.000000 19 C 1.541198 2.172950 2.184930 0.000000 20 N 2.528968 3.452160 2.894252 1.467192 0.000000 21 C 3.222167 4.201466 3.068553 2.456821 1.458389 22 H 3.618605 4.430791 3.405708 2.672263 2.087481 23 H 3.064782 4.069082 2.579959 2.843087 2.174670 24 H 4.191775 5.210185 4.069879 3.387217 2.092438 25 H 2.157346 2.427517 3.067657 1.095325 2.085856 26 H 2.183015 2.558549 2.479583 1.095207 2.087666 27 C 2.571541 2.756341 2.823145 3.935401 4.449793 28 C 3.795712 4.212006 3.820230 5.025404 5.156497 29 C 4.316393 4.931741 4.512209 5.188004 4.963215 30 C 3.865828 4.672671 4.150231 4.378628 3.885048 31 H 4.714733 5.556636 5.054032 4.957701 4.222372 32 H 5.381310 5.946317 5.587867 6.232377 5.955247 33 O 4.982959 5.181730 5.017823 6.301445 6.545098 34 C 5.548426 5.659952 5.360105 6.983307 7.315324 35 O 5.252899 5.407652 4.837546 6.706445 7.046176 36 C 6.919111 6.913095 6.794625 8.366481 8.747992 37 H 6.960485 6.810838 6.972627 8.406081 8.916602 38 H 7.531057 7.626606 7.446910 8.906751 9.145641 39 H 7.499718 7.457656 7.248540 8.989143 9.409948 40 H 3.863215 4.386520 3.576059 5.103448 5.151930 41 H 2.607834 2.585935 2.545871 4.131836 4.825608 42 O 3.379441 3.180707 3.917733 4.608660 5.305121 43 H 2.718372 3.746784 2.550873 3.200301 2.683415 44 H 3.906095 4.916174 4.220317 3.356855 2.073649 45 H 4.581759 5.287191 5.324753 4.064176 3.341204 46 H 3.968977 4.559347 4.801635 2.980852 2.490126 47 O 5.245678 4.464519 5.983938 6.123671 7.218927 48 H 7.976215 7.396868 8.727241 8.826820 9.665120 49 H 7.357732 6.815937 7.935886 8.452619 9.278713 50 H 7.666175 6.916814 8.295794 8.658052 9.686457 21 22 23 24 25 21 C 0.000000 22 H 1.094920 0.000000 23 H 1.103772 1.773286 0.000000 24 H 1.095992 1.771320 1.776213 0.000000 25 H 3.350635 3.538331 3.872496 4.139238 0.000000 26 H 2.581298 2.329151 2.996830 3.579995 1.755062 27 C 5.098502 5.806243 4.636573 5.815878 4.242397 28 C 5.600669 6.464155 5.005307 6.105752 5.429021 29 C 5.493870 6.491155 5.072852 5.762975 5.493289 30 C 4.460551 5.502277 4.221069 4.617332 4.687645 31 H 4.802632 5.874890 4.723218 4.729408 5.173855 32 H 6.485272 7.509258 6.073881 6.661153 6.473219 33 O 7.022380 7.861432 6.400278 7.535062 6.613079 34 C 7.611186 8.368240 6.847938 8.181829 7.410485 35 O 7.141328 7.818771 6.271327 7.750718 7.283948 36 C 9.106143 9.865074 8.358870 9.667934 8.705840 37 H 9.422890 10.151909 8.757178 10.043232 8.622503 38 H 9.511109 10.346706 8.785796 9.970847 9.226359 39 H 9.652315 10.354469 8.829201 10.241957 9.400900 40 H 5.306132 6.137641 4.537667 5.801426 5.705506 41 H 5.284409 5.852239 4.693766 6.110452 4.569770 42 O 6.201744 6.858391 5.896670 6.930054 4.584110 43 H 2.736081 3.715411 2.195165 3.129470 3.958884 44 H 2.562810 3.556051 2.993607 2.310515 3.712535 45 H 4.470863 5.298635 4.991707 4.419314 3.784540 46 H 3.823281 4.358387 4.585148 3.989509 2.476297 47 O 8.335351 8.726850 8.256807 9.179532 5.654254 48 H 10.859755 11.422379 10.780344 11.547162 8.283423 49 H 10.315934 10.918664 10.065367 11.031161 8.116689 50 H 10.772971 11.225834 10.601681 11.583895 8.215573 26 27 28 29 30 26 H 0.000000 27 C 4.745630 0.000000 28 C 5.878795 1.549260 0.000000 29 C 6.166699 2.561992 1.508613 0.000000 30 C 5.383479 2.968944 2.460715 1.335447 0.000000 31 H 5.970089 4.018861 3.463771 2.109106 1.087161 32 H 7.230588 3.452269 2.228864 1.085834 2.128801 33 O 7.136709 2.460316 1.431266 2.395274 3.635566 34 C 7.686074 3.185392 2.346112 3.544639 4.726249 35 O 7.280422 3.279307 2.615872 3.949330 4.935214 36 C 9.081810 4.471741 3.689516 4.681701 5.961035 37 H 9.132824 4.499030 4.004404 4.996568 6.251447 38 H 9.693572 5.019751 3.989968 4.666469 5.994183 39 H 9.617901 5.195487 4.479182 5.572552 6.814944 40 H 5.832395 2.108101 1.100054 2.143020 2.847305 41 H 4.735256 1.091059 2.157982 3.452375 3.882399 42 O 5.440279 1.459018 2.482937 3.258386 3.781125 43 H 3.948923 2.994552 2.994326 2.879193 2.136077 44 H 4.149101 4.785743 4.916072 4.152286 2.837050 45 H 5.035611 5.020254 5.290923 4.320246 3.176783 46 H 3.775723 5.238920 5.935965 5.340585 4.215300 47 O 6.705579 4.443428 5.604486 6.284054 6.655278 48 H 9.576307 6.525824 7.132000 7.493974 8.112760 49 H 9.201845 5.540730 5.992541 6.582846 7.410500 50 H 9.261869 6.332362 7.120524 7.817381 8.482386 31 32 33 34 35 31 H 0.000000 32 H 2.478358 0.000000 33 O 4.499916 2.522701 0.000000 34 C 5.635621 3.685275 1.348830 0.000000 35 O 5.908585 4.309503 2.243617 1.212680 0.000000 36 C 6.777452 4.543208 2.367463 1.513152 2.435576 37 H 7.072141 4.878136 2.650925 2.147774 3.130940 38 H 6.676508 4.281022 2.635777 2.154691 3.144739 39 H 7.664402 5.488666 3.291300 2.139963 2.595331 40 H 3.841756 2.862441 2.068427 2.413088 2.180970 41 H 4.960780 4.319161 2.833563 3.089988 2.868566 42 O 4.686704 3.885452 2.747560 3.582166 4.028825 43 H 2.864318 3.883018 4.417183 5.080039 4.773961 44 H 2.683238 4.926822 6.276267 7.220597 7.127741 45 H 2.773756 4.865643 6.404245 7.598102 7.839814 46 H 4.151573 6.099372 7.140984 8.213274 8.295614 47 O 7.401603 6.767411 5.542692 6.109594 6.594213 48 H 8.632742 7.525376 6.579341 7.225263 8.108165 49 H 8.065653 6.600286 5.228449 5.682446 6.580490 50 H 9.181276 8.008310 6.552751 6.920729 7.634019 36 37 38 39 40 36 C 0.000000 37 H 1.094252 0.000000 38 H 1.094533 1.761095 0.000000 39 H 1.090009 1.787997 1.789334 0.000000 40 H 3.895121 4.428858 4.249584 4.472553 0.000000 41 H 4.393793 4.453202 5.128337 4.921089 2.281604 42 O 4.489463 4.168516 5.036411 5.313801 3.339038 43 H 6.550739 6.944294 6.849792 7.171359 2.712139 44 H 8.591734 8.866872 8.743334 9.353112 4.978467 45 H 8.760160 8.798727 8.833114 9.683316 5.799686 46 H 9.460704 9.434933 9.717436 10.310635 6.349313 47 O 6.511160 5.741978 7.155500 7.194701 6.409461 48 H 7.043088 6.059294 7.349060 7.814119 8.122813 49 H 5.374395 4.353887 5.753608 6.088652 6.907247 50 H 6.740117 5.719389 7.283410 7.326756 7.972092 41 42 43 44 45 41 H 0.000000 42 O 2.044853 0.000000 43 H 3.407428 4.288267 0.000000 44 H 5.459368 5.660378 2.494967 0.000000 45 H 5.939843 5.316395 4.006768 2.285049 0.000000 46 H 5.958026 5.530920 4.271181 2.622728 1.750533 47 O 4.588394 3.137515 7.086146 8.004171 7.129888 48 H 6.913196 5.072696 9.205598 9.929764 8.592411 49 H 5.800920 4.173803 8.402086 9.523702 8.528047 50 H 6.435394 4.941628 9.207398 10.253281 9.230350 46 47 48 49 50 46 H 0.000000 47 O 6.897324 0.000000 48 H 8.837231 3.184397 0.000000 49 H 8.864290 3.053019 1.764105 0.000000 50 H 9.251366 2.586505 1.793873 1.784164 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.867210 -2.325649 -0.545022 2 6 0 -3.372279 -2.338324 -0.751641 3 8 0 -2.730884 -2.331611 0.462344 4 6 0 -1.343294 -2.195396 0.488149 5 6 0 -0.691449 -1.057408 0.014099 6 6 0 0.687892 -0.964668 0.106458 7 6 0 1.463073 -1.873913 0.810211 8 6 0 0.806188 -3.012998 1.313918 9 6 0 -0.571268 -3.180990 1.115752 10 1 0 -1.080039 -4.059473 1.500088 11 1 0 1.356563 -3.764464 1.873273 12 6 0 2.902677 -1.496751 1.120015 13 6 0 3.349812 -0.096591 0.595242 14 6 0 2.179436 0.933239 0.524745 15 6 0 1.145751 0.349930 -0.481173 16 6 0 1.813394 0.185044 -1.866556 17 1 0 1.109333 -0.289111 -2.561063 18 1 0 2.039253 1.180100 -2.273028 19 6 0 3.095972 -0.663379 -1.764256 20 7 0 4.023980 -0.234316 -0.711944 21 6 0 4.850896 0.911215 -1.073701 22 1 0 5.396080 0.677406 -1.994005 23 1 0 4.305451 1.855986 -1.241661 24 1 0 5.587446 1.088059 -0.281603 25 1 0 2.813253 -1.702761 -1.565529 26 1 0 3.635325 -0.664723 -2.717449 27 6 0 -0.220609 1.095164 -0.583070 28 6 0 -0.367628 2.168960 0.523977 29 6 0 0.272532 1.784234 1.834739 30 6 0 1.489102 1.233466 1.840232 31 1 0 1.981589 0.984349 2.776883 32 1 0 -0.274163 2.010427 2.745231 33 8 0 -1.743025 2.492844 0.751807 34 6 0 -2.225320 3.501598 -0.002613 35 8 0 -1.539035 4.089053 -0.811626 36 6 0 -3.677119 3.786388 0.314883 37 1 0 -4.283441 2.898340 0.112074 38 1 0 -3.796298 4.022752 1.376923 39 1 0 -4.026050 4.620512 -0.293889 40 1 0 0.142750 3.051998 0.111815 41 1 0 -0.369744 1.576129 -1.550977 42 8 0 -1.266519 0.083213 -0.479333 43 1 0 2.584522 1.871590 0.121023 44 1 0 4.104860 0.279633 1.295376 45 1 0 3.031505 -1.519260 2.208254 46 1 0 3.612239 -2.230890 0.718053 47 8 0 -2.803396 -2.304842 -1.813200 48 1 0 -5.165468 -3.096130 0.170450 49 1 0 -5.168072 -1.357839 -0.130221 50 1 0 -5.365165 -2.480684 -1.502669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438651 0.1819979 0.1256486 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2669.3442042394 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.13D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.004944 0.002245 0.011413 Ang= 1.45 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) = -1244.93971262 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213511 0.001716342 0.000776862 2 6 -0.000866125 -0.006087018 0.001030255 3 8 0.002144104 0.001406963 -0.000163849 4 6 -0.002388467 -0.001526294 0.000625760 5 6 0.000646921 -0.000419539 -0.002140764 6 6 -0.001287776 0.000488047 0.000818649 7 6 0.000624404 -0.000241128 -0.000657184 8 6 -0.001626949 -0.001492527 -0.002677260 9 6 0.000703018 -0.002249994 0.002758972 10 1 -0.000110292 0.000197350 -0.000136322 11 1 -0.000060139 0.000076967 0.000470211 12 6 -0.001885247 0.000829761 -0.000681342 13 6 -0.001424089 0.001055912 0.000010925 14 6 0.002374844 0.001702735 -0.003260464 15 6 0.001028636 0.000126475 -0.001196854 16 6 -0.000615205 0.000953784 0.000944301 17 1 -0.000427886 0.000237011 -0.000040122 18 1 0.000555046 -0.000577024 0.000203091 19 6 -0.000217603 -0.001017940 -0.000135993 20 7 0.002639022 0.000266010 -0.000122312 21 6 -0.000141749 0.001642440 -0.000806854 22 1 -0.000215253 -0.000069842 0.000512785 23 1 -0.000159401 -0.001025031 -0.000117223 24 1 -0.000005492 -0.000130347 0.000052266 25 1 -0.000232299 0.000770014 -0.000102472 26 1 -0.000308897 -0.000360022 -0.000203996 27 6 0.002803538 0.000755352 0.000355227 28 6 0.000089415 0.004958556 0.009872676 29 6 -0.001793217 0.000306236 -0.000892237 30 6 -0.001974600 -0.001193406 0.001398559 31 1 0.000489290 0.000157194 0.000958155 32 1 0.000493835 -0.000297157 -0.000138806 33 8 0.003079991 0.002239255 -0.002039619 34 6 -0.000893679 -0.004504283 0.000030874 35 8 -0.002868368 -0.004871748 -0.006788027 36 6 -0.001183526 0.000430734 0.002132726 37 1 -0.000499782 0.000423911 0.000016536 38 1 0.000210443 -0.000129892 0.000722064 39 1 -0.000180846 -0.000201110 0.000082751 40 1 0.002978988 0.000228190 -0.002783091 41 1 -0.000920800 0.000143262 -0.000166243 42 8 -0.000359069 0.004312007 0.000462311 43 1 -0.000074372 -0.000945136 0.000936155 44 1 -0.000151764 -0.000814494 0.000386216 45 1 0.001264303 0.000309739 -0.000174261 46 1 0.000372396 -0.000003429 -0.000082611 47 8 0.000002102 0.001924552 0.000245596 48 1 0.000330992 0.000605955 -0.000535226 49 1 0.000208779 -0.000305998 0.000245574 50 1 0.000046333 0.000198602 -0.000006365 ------------------------------------------------------------------- Cartesian Forces: Max 0.009872676 RMS 0.001736717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016977998 RMS 0.001653818 Search for a local minimum. Step number 13 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 4.97D-04 DEPred=-9.70D-04 R=-5.12D-01 Trust test=-5.12D-01 RLast= 4.81D-01 DXMaxT set to 5.05D-01 ITU= -1 0 1 1 1 1 -1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58394. Iteration 1 RMS(Cart)= 0.04940685 RMS(Int)= 0.00271417 Iteration 2 RMS(Cart)= 0.00432175 RMS(Int)= 0.00002172 Iteration 3 RMS(Cart)= 0.00003287 RMS(Int)= 0.00001642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85197 -0.00028 -0.00007 0.00000 -0.00007 2.85190 R2 2.06534 0.00079 -0.00025 0.00000 -0.00025 2.06510 R3 2.06943 0.00028 0.00036 0.00000 0.00036 2.06980 R4 2.06065 -0.00004 0.00002 0.00000 0.00002 2.06067 R5 2.59464 -0.00021 -0.00130 0.00000 -0.00130 2.59334 R6 2.27683 -0.00028 0.00022 0.00000 0.00022 2.27705 R7 2.63522 -0.00166 0.00000 0.00000 0.00000 2.63522 R8 2.63523 -0.00385 -0.00038 0.00000 -0.00038 2.63485 R9 2.64650 -0.00139 -0.00115 0.00000 -0.00116 2.64534 R10 2.61829 -0.00064 0.00003 0.00000 0.00002 2.61830 R11 2.58775 -0.00357 -0.00291 0.00000 -0.00294 2.58481 R12 2.62046 -0.00150 -0.00114 0.00000 -0.00112 2.61934 R13 2.85537 -0.00175 -0.00132 0.00000 -0.00129 2.85408 R14 2.66091 -0.00253 -0.00078 0.00000 -0.00078 2.66014 R15 2.87256 -0.00119 -0.00055 0.00000 -0.00057 2.87200 R16 2.64891 -0.00336 -0.00126 0.00000 -0.00127 2.64763 R17 2.05319 0.00029 0.00000 0.00000 0.00000 2.05319 R18 2.05128 0.00021 0.00004 0.00000 0.00004 2.05132 R19 2.94928 0.00009 -0.00009 0.00000 -0.00011 2.94918 R20 2.07127 0.00126 0.00019 0.00000 0.00019 2.07146 R21 2.07355 -0.00024 -0.00027 0.00000 -0.00027 2.07328 R22 2.94900 0.00049 0.00157 0.00000 0.00157 2.95057 R23 2.79156 -0.00158 -0.00206 0.00000 -0.00206 2.78950 R24 2.07167 0.00038 0.00013 0.00000 0.00013 2.07180 R25 2.94010 -0.00021 0.00234 0.00000 0.00237 2.94248 R26 2.86417 -0.00238 0.00014 0.00000 0.00013 2.86430 R27 2.07663 0.00119 0.00023 0.00000 0.00023 2.07685 R28 2.92280 0.00082 -0.00032 0.00000 -0.00032 2.92248 R29 2.94742 -0.00053 0.00204 0.00000 0.00210 2.94953 R30 2.07256 0.00040 0.00016 0.00000 0.00016 2.07272 R31 2.07558 0.00047 0.00042 0.00000 0.00042 2.07599 R32 2.91244 -0.00053 0.00127 0.00000 0.00127 2.91371 R33 2.77259 0.00025 -0.00079 0.00000 -0.00080 2.77180 R34 2.06987 0.00077 0.00075 0.00000 0.00075 2.07061 R35 2.06964 0.00024 0.00021 0.00000 0.00021 2.06986 R36 2.75596 -0.00048 -0.00131 0.00000 -0.00131 2.75464 R37 2.06910 0.00043 -0.00011 0.00000 -0.00011 2.06899 R38 2.08583 0.00093 0.00013 0.00000 0.00013 2.08595 R39 2.07112 0.00004 0.00035 0.00000 0.00035 2.07147 R40 2.92768 0.00038 -0.00515 0.00000 -0.00514 2.92254 R41 2.06180 0.00068 0.00242 0.00000 0.00242 2.06423 R42 2.75714 0.00113 0.00110 0.00000 0.00111 2.75825 R43 2.85087 -0.00088 0.00281 0.00000 0.00280 2.85367 R44 2.70470 0.00611 -0.00097 0.00000 -0.00097 2.70373 R45 2.07880 -0.00209 -0.00378 0.00000 -0.00378 2.07503 R46 2.52363 0.00059 0.00078 0.00000 0.00075 2.52438 R47 2.05193 0.00051 0.00122 0.00000 0.00122 2.05315 R48 2.05444 0.00092 0.00017 0.00000 0.00017 2.05460 R49 2.54892 0.01101 0.00976 0.00000 0.00976 2.55868 R50 2.29163 0.00115 -0.00159 0.00000 -0.00159 2.29004 R51 2.85944 -0.00333 -0.00243 0.00000 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-3.12969 0.00024 0.03716 0.00000 0.03719 -3.09249 D154 -1.05739 0.00055 -0.01299 0.00000 -0.01297 -1.07037 D155 1.00149 0.00065 -0.01311 0.00000 -0.01310 0.98839 D156 3.11768 0.00052 -0.01209 0.00000 -0.01208 3.10559 D157 2.09871 -0.00061 -0.02061 0.00000 -0.02062 2.07809 D158 -2.12559 -0.00051 -0.02073 0.00000 -0.02075 -2.14634 D159 -0.00941 -0.00064 -0.01972 0.00000 -0.01973 -0.02914 Item Value Threshold Converged? Maximum Force 0.016978 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.449237 0.001800 NO RMS Displacement 0.050749 0.001200 NO Predicted change in Energy=-5.022574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412083 0.118352 -0.248055 2 6 0 0.148936 0.036691 1.235738 3 8 0 1.316703 0.231994 1.929629 4 6 0 1.313151 0.049421 3.312119 5 6 0 1.028298 -1.180211 3.904522 6 6 0 1.082029 -1.309951 5.282933 7 6 0 1.586943 -0.323049 6.115004 8 6 0 1.898015 0.914047 5.519690 9 6 0 1.721001 1.100108 4.142360 10 1 0 1.956868 2.053530 3.680090 11 1 0 2.292909 1.729499 6.119342 12 6 0 1.919212 -0.697122 7.550080 13 6 0 1.648010 -2.186712 7.928443 14 6 0 1.791205 -3.164778 6.719818 15 6 0 0.725631 -2.724785 5.673160 16 6 0 -0.682080 -2.840005 6.303055 17 1 0 -1.434902 -2.468672 5.597070 18 1 0 -0.907699 -3.900452 6.480260 19 6 0 -0.765133 -2.042585 7.620091 20 7 0 0.322655 -2.314688 8.565658 21 6 0 0.155736 -3.536507 9.342943 22 1 0 -0.813669 -3.503036 9.850735 23 1 0 0.195584 -4.478177 8.768373 24 1 0 0.935890 -3.582765 10.111593 25 1 0 -0.749055 -0.973306 7.381363 26 1 0 -1.717508 -2.232236 8.126787 27 6 0 0.799209 -3.420704 4.278007 28 6 0 2.066213 -4.297644 4.145851 29 6 0 3.275858 -3.711188 4.833758 30 6 0 3.157473 -3.206303 6.064836 31 1 0 4.021605 -2.802562 6.586736 32 1 0 4.220016 -3.741071 4.297001 33 8 0 2.393523 -4.537197 2.773796 34 6 0 1.743454 -5.546359 2.147454 35 8 0 0.881780 -6.214472 2.676314 36 6 0 2.247974 -5.714446 0.732201 37 1 0 2.063521 -4.799007 0.161783 38 1 0 3.329154 -5.884265 0.729914 39 1 0 1.737452 -6.554149 0.260415 40 1 0 1.795812 -5.255851 4.608939 41 1 0 -0.076527 -4.040279 4.072032 42 8 0 0.778829 -2.365733 3.269511 43 1 0 1.543218 -4.174421 7.076154 44 1 0 2.386178 -2.463133 8.690469 45 1 0 2.980241 -0.479106 7.718242 46 1 0 1.369101 -0.078910 8.270418 47 8 0 -0.907853 -0.218994 1.755123 48 1 0 0.996850 1.009070 -0.490715 49 1 0 0.996118 -0.753943 -0.560565 50 1 0 -0.538213 0.127292 -0.782813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509158 0.000000 3 O 2.360839 1.372336 0.000000 4 C 3.673080 2.380529 1.394498 0.000000 5 C 4.394302 3.062113 2.444934 1.394302 0.000000 6 C 5.751584 4.366222 3.698286 2.405290 1.385546 7 C 6.485650 5.099462 4.230658 2.840750 2.435783 8 C 6.008994 4.709700 3.700224 2.441928 2.784078 9 C 4.685388 3.471411 2.411070 1.399851 2.395049 10 H 4.643448 3.648440 2.606132 2.136873 3.371898 11 H 6.832061 5.595696 4.555129 3.415126 3.869248 12 C 7.984194 6.598733 5.728503 4.345682 3.783807 13 C 8.584635 7.209927 6.476548 5.140318 4.193927 14 C 7.825099 6.559083 5.891445 4.708717 3.527948 15 C 6.575905 5.258235 4.806863 3.689975 2.367571 16 C 7.270909 5.885888 5.706064 4.612530 3.381312 17 H 6.653535 5.273196 5.321188 4.371908 3.254566 18 H 7.947506 6.642484 6.537073 5.529086 4.216898 19 C 8.243980 6.776346 6.472179 5.220572 4.214918 20 N 9.143808 7.699798 7.177089 5.845491 4.848830 21 C 10.266984 8.859715 8.396825 7.111211 5.990819 22 H 10.798263 9.363463 9.012927 7.739303 6.644231 23 H 10.122792 8.782186 8.379202 7.177660 5.935236 24 H 11.013399 9.617721 9.035593 7.718027 6.656465 25 H 7.794099 6.292471 5.953277 4.675191 3.910270 26 H 8.955357 7.491208 7.326912 6.129591 5.145263 27 C 5.758475 4.651004 4.373201 3.638523 2.282933 28 C 6.445431 5.561580 5.098140 4.489899 3.294525 29 C 6.977923 6.063826 5.274556 4.506638 3.510107 30 C 7.644808 6.548930 5.684211 4.645289 3.647655 31 H 8.262854 7.189722 6.181721 5.117876 4.334303 32 H 7.074817 6.341648 5.460671 4.877263 4.110853 33 O 5.893371 5.322052 4.961586 4.742791 3.796279 34 C 6.292850 5.877427 5.798182 5.731872 4.760460 35 O 6.991224 6.456729 6.504123 6.310839 5.183989 36 C 6.192975 6.142889 6.136876 6.383733 5.666615 37 H 5.203426 5.310648 5.384606 5.830517 5.308057 38 H 6.745156 6.739981 6.549648 6.777955 6.123740 39 H 6.821834 6.849366 7.001075 7.286980 6.531588 40 H 7.374765 6.488581 6.125740 5.482756 4.206676 41 H 6.016320 4.971627 4.978282 4.385695 3.070616 42 O 4.321858 3.210084 2.971999 2.473921 1.367822 43 H 8.564544 7.334026 6.778977 5.662308 4.392003 44 H 9.510959 8.174802 7.356388 6.032492 5.137608 45 H 8.391323 7.092616 6.064740 4.740512 4.341209 46 H 8.574333 7.140651 6.348623 4.960275 4.515535 47 O 2.422551 1.204964 2.276508 2.725645 3.048366 48 H 1.092802 2.155254 2.562073 3.934784 4.910403 49 H 1.095289 2.137644 2.697389 3.967819 4.485504 50 H 1.090462 2.134228 3.287706 4.494672 5.112204 6 7 8 9 10 6 C 0.000000 7 C 1.386093 0.000000 8 C 2.380768 1.407684 0.000000 9 C 2.741820 2.436118 1.401067 0.000000 10 H 3.827199 3.422540 2.164720 1.085514 0.000000 11 H 3.376990 2.170567 1.086501 2.152132 2.483520 12 C 2.493268 1.519795 2.592065 3.857704 4.748087 13 C 2.843900 2.601063 3.934375 5.014274 6.010287 14 C 2.451112 2.912549 4.253061 4.983720 6.041368 15 C 1.510315 2.589482 3.826112 4.238386 5.321707 16 C 2.548293 3.393950 4.622063 5.095871 6.147412 17 H 2.788594 3.742125 4.749433 4.981174 5.969022 18 H 3.478981 4.376582 5.654568 6.114037 7.176114 19 C 3.067746 3.279382 4.499524 5.305845 6.301670 20 N 3.516024 3.401581 4.710034 5.760362 6.754314 21 C 4.722208 4.774332 6.120476 7.141030 8.158461 22 H 5.410000 5.461771 6.754392 7.758804 8.753751 23 H 4.792883 5.122629 6.521372 7.405684 8.464983 24 H 5.338820 5.198302 6.498660 7.627414 8.612459 25 H 2.805282 2.735578 3.746320 4.570707 5.493922 26 H 4.095793 4.314124 5.456012 6.229247 7.186233 27 C 2.354813 3.686536 4.641037 4.615826 5.627160 28 C 3.344830 4.461465 5.392351 5.408781 6.369168 29 C 3.283380 3.996688 4.874603 5.103350 6.025169 30 C 2.918045 3.283631 4.342891 4.929964 5.898670 31 H 3.545264 3.506864 4.411509 5.147678 6.024398 32 H 4.090155 4.681996 5.343855 5.450322 6.251386 33 O 4.293123 5.438132 6.123849 5.839902 6.667062 34 C 5.311861 6.561167 7.289218 6.939429 7.755826 35 O 5.557777 6.857893 7.741660 7.507108 8.397812 36 C 6.439578 7.647136 8.184097 7.638392 8.313619 37 H 6.273995 7.463388 7.834127 7.124737 7.703709 38 H 6.834025 7.934835 8.438433 7.938035 8.578770 39 H 7.290877 8.551344 9.135629 8.582391 9.264690 40 H 4.066188 5.161820 6.237592 6.373500 7.369922 41 H 3.203627 4.556167 5.526289 5.446065 6.436056 42 O 2.293573 3.594779 4.131930 3.696162 4.591976 43 H 3.410796 3.969734 5.333008 6.038163 7.105754 44 H 3.826478 3.442638 4.658056 5.815879 6.759323 45 H 3.197537 2.129790 2.818816 4.106889 4.875265 46 H 3.243908 2.180108 2.971905 4.307526 5.095476 47 O 4.194671 5.024281 4.829973 3.788113 4.132371 48 H 6.222550 6.764486 6.078330 4.690210 4.405468 49 H 5.870519 6.715502 6.369074 5.106903 5.175723 50 H 6.440817 7.231803 6.802627 5.505247 5.463820 11 12 13 14 15 11 H 0.000000 12 C 2.841681 0.000000 13 C 4.361817 1.560636 0.000000 14 C 4.956432 2.606730 1.561375 0.000000 15 C 4.743003 3.009797 2.495317 1.557091 0.000000 16 C 5.455701 3.593569 2.915132 2.529092 1.546510 17 H 5.638615 4.266464 3.875455 3.486100 2.176990 18 H 6.486178 4.404232 3.400852 2.807613 2.168265 19 C 5.082566 3.003477 2.437029 2.933372 2.545253 20 N 5.120723 2.489360 1.476140 2.507273 2.949087 21 C 6.533752 3.792928 2.459601 3.113475 3.801444 22 H 7.138175 4.542555 3.389363 4.086860 4.519651 23 H 7.067628 4.330300 2.840041 2.909914 3.596620 24 H 6.782309 3.981859 2.687419 3.522842 4.525486 25 H 4.260445 2.687823 2.741819 3.419519 2.856630 26 H 5.984030 3.989348 3.371665 3.893619 3.497402 27 C 5.669766 4.402132 3.945743 2.648017 1.560823 28 C 6.346062 4.957231 4.351888 2.825654 2.569770 29 C 5.676266 4.278258 3.814577 2.461703 2.860288 30 C 5.011245 3.167842 2.605969 1.515722 2.509805 31 H 4.873030 3.127454 2.795246 2.263536 3.421128 32 H 6.079622 5.014164 4.713663 3.478689 3.890678 33 O 7.104525 6.146872 5.714102 4.221067 3.804341 34 C 8.307581 7.261842 6.687015 5.155649 4.629022 35 O 8.772251 7.434447 6.662943 5.145640 4.602541 36 C 9.188886 8.471428 8.036838 6.523879 5.972326 37 H 8.841183 8.451817 8.204739 6.764073 6.038843 38 H 9.385581 8.683838 8.265407 6.755726 6.418436 39 H 10.161417 9.352915 8.825031 7.294835 6.707133 40 H 7.164044 5.426559 4.523335 2.971265 2.946888 41 H 6.564757 5.220774 4.613203 3.356440 2.222069 42 O 5.213914 4.733710 4.742697 3.683476 2.430901 43 H 6.027752 3.529530 2.165263 1.099024 2.176760 44 H 4.919101 2.153448 1.096350 2.174803 3.453988 45 H 2.811911 1.096172 2.175992 3.102175 3.782684 46 H 2.958190 1.097131 2.153501 3.479241 3.763038 47 O 5.752209 6.465480 6.965216 6.372656 4.929328 48 H 6.774337 8.271410 9.028802 8.369217 7.211698 49 H 7.243639 8.163203 8.633716 7.710270 6.543448 50 H 7.630338 8.726723 9.274706 8.517827 7.170162 16 17 18 19 20 16 C 0.000000 17 H 1.096834 0.000000 18 H 1.098569 1.762942 0.000000 19 C 1.541869 2.173191 2.184310 0.000000 20 N 2.530775 3.453293 2.894357 1.466771 0.000000 21 C 3.229236 4.207371 3.075436 2.459273 1.457695 22 H 3.611503 4.421482 3.395126 2.666654 2.086822 23 H 3.087344 4.093135 2.605083 2.858957 2.176677 24 H 4.204103 5.219462 4.084890 3.387214 2.091409 25 H 2.156803 2.426975 3.066812 1.095721 2.085766 26 H 2.183460 2.556412 2.479877 1.095321 2.088461 27 C 2.575315 2.763610 2.827298 3.939023 4.453574 28 C 3.785677 4.208203 3.801497 5.017186 5.148476 29 C 4.310808 4.931303 4.499883 5.184351 4.959708 30 C 3.864335 4.674698 4.144882 4.377201 3.883977 31 H 4.712380 5.555573 5.051212 4.955628 4.223315 32 H 5.372775 5.940309 5.575436 6.227318 5.953606 33 O 4.979504 5.187148 5.004137 6.299744 6.540161 34 C 5.520560 5.610165 5.339554 6.965572 7.325006 35 O 5.194798 5.284774 4.798638 6.675170 7.085570 36 C 6.919685 6.911263 6.803604 8.366863 8.753756 37 H 7.006513 6.871081 7.039794 8.439520 8.934627 38 H 7.511152 7.619166 7.413023 8.887982 9.120296 39 H 7.494165 7.432014 7.261227 8.987880 9.431423 40 H 3.853088 4.379758 3.556392 5.094168 5.145508 41 H 2.604767 2.576988 2.551463 4.129610 4.830081 42 O 3.400232 3.213834 3.938103 4.627720 5.316002 43 H 2.707452 3.737174 2.537153 3.188899 2.677126 44 H 3.905891 4.916279 4.219068 3.354598 2.072617 45 H 4.581396 5.286892 5.324875 4.059793 3.339197 46 H 3.962513 4.551943 4.795068 2.972187 2.486146 47 O 5.253985 4.483234 5.989997 6.143590 7.231146 48 H 7.986833 7.420865 8.736431 8.843210 9.670564 49 H 7.367312 6.838612 7.943442 8.466743 9.283180 50 H 7.683429 6.945933 8.313331 8.681512 9.700426 21 22 23 24 25 21 C 0.000000 22 H 1.094861 0.000000 23 H 1.103840 1.772286 0.000000 24 H 1.096177 1.770695 1.775966 0.000000 25 H 3.352080 3.535747 3.885905 4.135513 0.000000 26 H 2.586349 2.324619 3.019240 3.578255 1.754555 27 C 5.106960 5.802021 4.652525 5.837437 4.244726 28 C 5.589187 6.439784 4.989945 6.113817 5.426370 29 C 5.486203 6.475926 5.055448 5.774728 5.494198 30 C 4.457066 5.494638 4.207084 4.631781 4.688334 31 H 4.804195 5.875732 4.712288 4.749207 5.170765 32 H 6.482418 7.499240 6.060737 6.679822 6.470354 33 O 7.011616 7.838280 6.385090 7.541810 6.618670 34 C 7.637762 8.369861 6.882839 8.242291 7.383713 35 O 7.220981 7.854854 6.371716 7.887470 7.229587 36 C 9.125007 9.869733 8.385745 9.707657 8.698962 37 H 9.461884 10.189874 8.812803 10.087096 8.641117 38 H 9.474535 10.296727 8.741462 9.951909 9.219060 39 H 9.700531 10.382280 8.892264 10.320724 9.382773 40 H 5.296865 6.112133 4.523980 5.815314 5.701129 41 H 5.300022 5.850249 4.724554 6.140896 4.561829 42 O 6.216553 6.866004 5.919466 6.951253 4.602240 43 H 2.733198 3.701888 2.184488 3.151633 3.949026 44 H 2.559828 3.559022 2.977444 2.318729 3.709855 45 H 4.468241 5.299569 4.984943 4.420429 3.776952 46 H 3.818054 4.357353 4.580246 3.981783 2.465147 47 O 8.349379 8.736861 8.279123 9.194832 5.678801 48 H 10.866028 11.427277 10.792711 11.554116 8.303470 49 H 10.321258 10.919158 10.076698 11.040870 8.134370 50 H 10.790547 11.239550 10.628920 11.602826 8.240724 26 27 28 29 30 26 H 0.000000 27 C 4.749677 0.000000 28 C 5.867735 1.546541 0.000000 29 C 6.161579 2.554806 1.510095 0.000000 30 C 5.381997 2.966502 2.462596 1.335844 0.000000 31 H 5.969460 4.012003 3.466518 2.110609 1.087249 32 H 7.224821 3.435828 2.229683 1.086478 2.130778 33 O 7.132176 2.459887 1.430753 2.388357 3.631232 34 C 7.662513 3.154245 2.378456 3.596156 4.777153 35 O 7.233406 3.221393 2.690102 4.080760 5.070497 36 C 9.084643 4.464629 3.700456 4.678926 5.962798 37 H 9.182907 4.521228 4.015491 4.947773 6.211238 38 H 9.670566 5.005868 3.972532 4.643989 5.971796 39 H 9.617458 5.180717 4.505166 5.600410 6.849514 40 H 5.819014 2.114355 1.098056 2.151061 2.859091 41 H 4.733168 1.092342 2.159403 3.453551 3.889156 42 O 5.462843 1.459604 2.481453 3.239177 3.765414 43 H 3.938052 2.991866 2.979158 2.871405 2.136782 44 H 4.148649 4.785942 4.911350 4.150108 2.835692 45 H 5.030827 5.024452 5.308357 4.342119 3.194177 46 H 3.766244 5.237530 5.941022 5.351617 4.224151 47 O 6.731032 4.419271 5.585341 6.259141 6.635097 48 H 9.598706 6.511734 7.127588 7.471595 8.087825 49 H 9.220586 5.528306 5.987761 6.560582 7.387927 50 H 9.291883 6.323676 7.117220 7.799162 8.465296 31 32 33 34 35 31 H 0.000000 32 H 2.482549 0.000000 33 O 4.494232 2.507997 0.000000 34 C 5.694349 3.743390 1.353994 0.000000 35 O 6.065560 4.459613 2.260115 1.211838 0.000000 36 C 6.774984 4.526693 2.361188 1.511864 2.428186 37 H 7.007132 4.782230 2.645762 2.145662 3.118159 38 H 6.654227 4.255704 2.620582 2.153611 3.144383 39 H 7.701565 5.510949 3.288710 2.139298 2.585368 40 H 3.858038 2.875522 2.059484 2.479122 2.342957 41 H 4.964913 4.312820 2.834341 3.047066 2.755630 42 O 4.659442 3.845654 2.751040 3.507975 3.895545 43 H 2.874705 3.882876 4.400558 5.119999 4.894680 44 H 2.686174 4.929366 6.269675 7.261572 7.246090 45 H 2.786252 4.886958 6.423386 7.631538 7.919533 46 H 4.157986 6.109598 7.151127 8.217288 8.317247 47 O 7.370133 6.720209 5.530248 5.963570 6.324329 48 H 8.588830 7.474949 6.585499 7.105702 7.888148 49 H 8.027099 6.550756 5.232945 5.555099 6.348846 50 H 9.148018 7.963007 6.557591 6.781061 7.362059 36 37 38 39 40 36 C 0.000000 37 H 1.094271 0.000000 38 H 1.094437 1.761358 0.000000 39 H 1.090100 1.787896 1.789606 0.000000 40 H 3.929867 4.478568 4.218160 4.538574 0.000000 41 H 4.400069 4.521672 5.115535 4.913094 2.295983 42 O 4.450865 4.150810 5.033266 5.245612 3.343816 43 H 6.566132 6.961993 6.810865 7.221851 2.705632 44 H 8.597917 8.848667 8.715721 9.392714 4.980632 45 H 8.760695 8.752257 8.841618 9.698962 5.821334 46 H 9.452852 9.408055 9.716128 10.306530 6.355252 47 O 6.419159 5.687206 7.148326 7.026093 6.389366 48 H 6.947410 5.941154 7.378865 7.636425 8.117515 49 H 5.276834 4.245431 5.781746 5.904742 6.901483 50 H 6.647106 5.650638 7.306414 7.135029 7.968494 41 42 43 44 45 41 H 0.000000 42 O 2.044450 0.000000 43 H 3.415599 4.283243 0.000000 44 H 5.466467 5.655073 2.499021 0.000000 45 H 5.943116 5.310065 4.016549 2.287902 0.000000 46 H 5.950523 5.530557 4.269637 2.625911 1.749522 47 O 4.545480 3.121979 7.068700 7.999114 7.123463 48 H 6.889610 5.057285 9.188287 9.913656 8.575284 49 H 5.780270 4.161077 8.385611 9.509744 8.517683 50 H 6.414929 4.936710 9.197850 10.247216 9.220367 46 47 48 49 50 46 H 0.000000 47 O 6.903131 0.000000 48 H 8.836273 3.190584 0.000000 49 H 8.864595 3.045273 1.764396 0.000000 50 H 9.254261 2.587985 1.794233 1.783295 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.843776 -2.330883 -0.524378 2 6 0 -3.351400 -2.330117 -0.748816 3 8 0 -2.696734 -2.355210 0.457039 4 6 0 -1.309766 -2.211024 0.469569 5 6 0 -0.672448 -1.057832 0.013443 6 6 0 0.707232 -0.956587 0.090719 7 6 0 1.494401 -1.871781 0.771922 8 6 0 0.853213 -3.028101 1.255010 9 6 0 -0.523651 -3.204540 1.064996 10 1 0 -1.021164 -4.096235 1.433371 11 1 0 1.416465 -3.785592 1.793007 12 6 0 2.930343 -1.486603 1.087336 13 6 0 3.361341 -0.069184 0.596672 14 6 0 2.179531 0.949870 0.544268 15 6 0 1.150190 0.373215 -0.471833 16 6 0 1.822452 0.247225 -1.858874 17 1 0 1.126830 -0.220729 -2.566103 18 1 0 2.038118 1.253487 -2.243295 19 6 0 3.116399 -0.586765 -1.772131 20 7 0 4.039000 -0.169694 -0.710869 21 6 0 4.857504 0.989776 -1.043369 22 1 0 5.390972 0.789770 -1.978318 23 1 0 4.310990 1.940240 -1.171437 24 1 0 5.605071 1.139623 -0.255783 25 1 0 2.844858 -1.633443 -1.595111 26 1 0 3.655091 -0.563823 -2.725552 27 6 0 -0.224633 1.107524 -0.554430 28 6 0 -0.365426 2.177646 0.553182 29 6 0 0.270176 1.773298 1.861960 30 6 0 1.488137 1.224626 1.864835 31 1 0 1.973109 0.949998 2.798372 32 1 0 -0.291635 1.966497 2.771618 33 8 0 -1.738172 2.501235 0.793833 34 6 0 -2.315049 3.410073 -0.027463 35 8 0 -1.742177 3.919082 -0.966228 36 6 0 -3.738090 3.692379 0.397965 37 1 0 -4.330739 2.774193 0.342011 38 1 0 -3.765462 4.031748 1.438095 39 1 0 -4.169611 4.452164 -0.253828 40 1 0 0.134017 3.068558 0.149995 41 1 0 -0.387052 1.585233 -1.523257 42 8 0 -1.263827 0.088912 -0.440636 43 1 0 2.573253 1.897845 0.151611 44 1 0 4.110475 0.301330 1.306250 45 1 0 3.062027 -1.537587 2.174374 46 1 0 3.646632 -2.202596 0.665458 47 8 0 -2.795097 -2.258908 -1.815303 48 1 0 -5.129722 -3.110912 0.185557 49 1 0 -5.145796 -1.369185 -0.095916 50 1 0 -5.351752 -2.476915 -1.478181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2479867 0.1804880 0.1260904 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2670.4495494680 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.14D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001540 0.000965 0.004313 Ang= 0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.003372 -0.001291 -0.007104 Ang= -0.91 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) = -1244.94062319 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438209 0.001680193 0.000612425 2 6 -0.001022074 -0.006457599 0.000694434 3 8 0.002348755 0.001754893 0.000287919 4 6 -0.002513753 -0.001776221 0.000333817 5 6 0.001073086 -0.000065545 -0.001937331 6 6 -0.001183463 0.000349015 0.000928673 7 6 0.000770413 0.000207961 -0.000090157 8 6 -0.001443711 -0.001387023 -0.002345054 9 6 0.000906136 -0.001787877 0.002392324 10 1 -0.000080767 0.000194047 -0.000137316 11 1 -0.000021247 0.000137708 0.000371260 12 6 -0.001814206 0.000849871 -0.000605102 13 6 -0.001035152 0.000530114 -0.000061782 14 6 0.002300764 0.001762620 -0.002655311 15 6 0.001931686 -0.000147590 -0.001463141 16 6 -0.000782561 0.001021266 0.001148006 17 1 -0.000364022 0.000201186 0.000007544 18 1 0.000657103 -0.000481003 -0.000049345 19 6 -0.000710173 -0.000740140 -0.000557615 20 7 0.002172599 0.000422526 -0.000385037 21 6 -0.000363350 0.001485058 -0.000216298 22 1 -0.000228141 0.000014950 0.000536275 23 1 -0.000106006 -0.000890265 -0.000463701 24 1 0.000039906 -0.000211718 -0.000025717 25 1 -0.000170966 0.000562427 0.000057722 26 1 -0.000167358 -0.000499364 -0.000172583 27 6 -0.001276117 0.000024868 0.001649022 28 6 -0.000858144 0.002985466 0.004538786 29 6 -0.001199856 -0.000205451 -0.001092507 30 6 -0.002980801 -0.001116289 0.000244944 31 1 0.000390192 0.000069760 0.000875605 32 1 0.000171801 -0.000889842 0.000346736 33 8 0.004390109 -0.000278473 -0.005062329 34 6 -0.000488301 -0.000937260 0.000604221 35 8 -0.000487688 -0.001021895 -0.001116436 36 6 -0.000618922 0.000633871 0.000954487 37 1 -0.000368046 0.000442450 -0.000191025 38 1 0.000145491 -0.000142926 0.000531722 39 1 -0.000299833 -0.000076140 0.000104575 40 1 0.001309469 -0.001176887 -0.000485292 41 1 0.000379849 0.000300386 -0.000033255 42 8 -0.000223790 0.003226177 0.000703375 43 1 0.000175402 -0.000766047 0.001175344 44 1 -0.000042898 -0.000681406 0.000338898 45 1 0.001239323 0.000127133 -0.000180485 46 1 0.000288611 -0.000015818 0.000031918 47 8 0.000051407 0.002185311 0.000105881 48 1 0.000323815 0.000623112 -0.000489008 49 1 0.000182351 -0.000251213 0.000298964 50 1 0.000041287 0.000211621 -0.000059050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006457599 RMS 0.001314997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004744683 RMS 0.000669772 Search for a local minimum. Step number 14 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 12 14 ITU= 0 -1 0 1 1 1 1 -1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00493 0.00541 0.00558 0.00614 Eigenvalues --- 0.00780 0.00867 0.01244 0.01264 0.01416 Eigenvalues --- 0.01456 0.01788 0.01863 0.02121 0.02154 Eigenvalues --- 0.02220 0.02225 0.02399 0.02474 0.02696 Eigenvalues --- 0.02786 0.02787 0.02821 0.02841 0.03073 Eigenvalues --- 0.03400 0.03579 0.03962 0.04243 0.04254 Eigenvalues --- 0.04423 0.04565 0.04818 0.04940 0.04973 Eigenvalues --- 0.05322 0.05590 0.05607 0.05812 0.05979 Eigenvalues --- 0.06485 0.06654 0.06860 0.06942 0.07032 Eigenvalues --- 0.07175 0.07339 0.07384 0.07503 0.07663 Eigenvalues --- 0.07860 0.08016 0.08236 0.08560 0.09459 Eigenvalues --- 0.09683 0.09835 0.10476 0.11113 0.12327 Eigenvalues --- 0.13946 0.14764 0.15597 0.15758 0.15911 Eigenvalues --- 0.15970 0.15992 0.15998 0.16000 0.16002 Eigenvalues --- 0.16006 0.16012 0.16121 0.16187 0.16514 Eigenvalues --- 0.16752 0.17081 0.17768 0.19628 0.21672 Eigenvalues --- 0.22531 0.22718 0.23424 0.23918 0.24334 Eigenvalues --- 0.24707 0.24981 0.24993 0.25120 0.25241 Eigenvalues --- 0.25731 0.26488 0.26621 0.27176 0.27644 Eigenvalues --- 0.27828 0.29028 0.29126 0.29335 0.30527 Eigenvalues --- 0.30850 0.31058 0.31233 0.31787 0.31843 Eigenvalues --- 0.31931 0.31970 0.32021 0.32044 0.32100 Eigenvalues --- 0.32121 0.32148 0.32149 0.32161 0.32201 Eigenvalues --- 0.32219 0.32222 0.32259 0.32290 0.32389 Eigenvalues --- 0.32606 0.33223 0.33327 0.33346 0.33465 Eigenvalues --- 0.34289 0.34865 0.35777 0.37222 0.38200 Eigenvalues --- 0.43451 0.46013 0.48403 0.50254 0.52041 Eigenvalues --- 0.52193 0.52851 0.53498 0.55058 0.55161 Eigenvalues --- 0.56104 0.75848 0.99430 1.01482 RFO step: Lambda=-4.26564733D-04 EMin= 2.68995259D-03 Quartic linear search produced a step of 0.02630. Iteration 1 RMS(Cart)= 0.01995302 RMS(Int)= 0.00016810 Iteration 2 RMS(Cart)= 0.00030943 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85190 -0.00021 0.00000 -0.00027 -0.00026 2.85163 R2 2.06510 0.00079 0.00000 0.00084 0.00084 2.06594 R3 2.06980 0.00021 -0.00001 0.00044 0.00043 2.07023 R4 2.06067 -0.00001 0.00000 -0.00032 -0.00032 2.06035 R5 2.59334 0.00043 0.00002 -0.00014 -0.00012 2.59322 R6 2.27705 -0.00046 0.00000 -0.00006 -0.00006 2.27699 R7 2.63522 -0.00146 0.00000 -0.00123 -0.00123 2.63399 R8 2.63485 -0.00339 0.00001 -0.00145 -0.00144 2.63341 R9 2.64534 -0.00093 0.00002 -0.00017 -0.00015 2.64519 R10 2.61830 -0.00042 0.00000 -0.00002 -0.00002 2.61828 R11 2.58481 -0.00276 0.00005 -0.00092 -0.00086 2.58395 R12 2.61934 -0.00087 0.00002 0.00051 0.00053 2.61986 R13 2.85408 -0.00139 0.00003 -0.00028 -0.00026 2.85382 R14 2.66014 -0.00213 0.00001 -0.00044 -0.00043 2.65971 R15 2.87200 -0.00109 0.00001 -0.00174 -0.00173 2.87027 R16 2.64763 -0.00281 0.00002 -0.00033 -0.00031 2.64733 R17 2.05319 0.00030 0.00000 0.00029 0.00029 2.05348 R18 2.05132 0.00021 0.00000 0.00018 0.00017 2.05150 R19 2.94918 0.00010 0.00000 0.00036 0.00037 2.94954 R20 2.07146 0.00120 0.00000 0.00110 0.00110 2.07256 R21 2.07328 -0.00013 0.00001 -0.00009 -0.00008 2.07319 R22 2.95057 0.00026 -0.00003 -0.00018 -0.00021 2.95036 R23 2.78950 -0.00093 0.00004 0.00003 0.00007 2.78957 R24 2.07180 0.00038 0.00000 0.00036 0.00036 2.07216 R25 2.94248 -0.00053 -0.00004 0.00019 0.00014 2.94261 R26 2.86430 -0.00234 0.00000 -0.00182 -0.00182 2.86248 R27 2.07685 0.00105 0.00000 0.00069 0.00069 2.07754 R28 2.92248 0.00083 0.00001 0.00087 0.00087 2.92335 R29 2.94953 -0.00079 -0.00004 -0.00150 -0.00155 2.94798 R30 2.07272 0.00031 0.00000 0.00038 0.00038 2.07309 R31 2.07599 0.00032 -0.00001 0.00014 0.00014 2.07613 R32 2.91371 -0.00074 -0.00002 -0.00126 -0.00128 2.91243 R33 2.77180 0.00033 0.00001 0.00067 0.00069 2.77248 R34 2.07061 0.00054 -0.00001 0.00036 0.00035 2.07096 R35 2.06986 0.00015 0.00000 0.00015 0.00015 2.07001 R36 2.75464 -0.00036 0.00002 0.00031 0.00034 2.75498 R37 2.06899 0.00045 0.00000 0.00052 0.00052 2.06951 R38 2.08595 0.00099 0.00000 0.00127 0.00127 2.08722 R39 2.07147 0.00002 -0.00001 -0.00034 -0.00034 2.07113 R40 2.92254 0.00144 0.00010 0.00505 0.00514 2.92768 R41 2.06423 -0.00047 -0.00005 -0.00206 -0.00210 2.06212 R42 2.75825 0.00060 -0.00002 0.00121 0.00119 2.75945 R43 2.85367 -0.00176 -0.00005 -0.00383 -0.00388 2.84979 R44 2.70373 0.00474 0.00002 0.00401 0.00403 2.70776 R45 2.07503 0.00050 0.00007 -0.00003 0.00004 2.07506 R46 2.52438 0.00028 -0.00002 -0.00001 -0.00002 2.52436 R47 2.05315 0.00000 -0.00002 0.00053 0.00051 2.05365 R48 2.05460 0.00076 0.00000 0.00074 0.00074 2.05534 R49 2.55868 0.00144 -0.00018 0.00142 0.00124 2.55992 R50 2.29004 0.00043 0.00003 0.00225 0.00228 2.29232 R51 2.85701 -0.00179 0.00005 -0.00463 -0.00458 2.85243 R52 2.06787 0.00053 0.00000 0.00083 0.00083 2.06870 R53 2.06819 0.00016 0.00000 0.00027 0.00027 2.06846 R54 2.05999 0.00016 0.00000 -0.00026 -0.00027 2.05972 A1 1.93449 0.00051 -0.00003 -0.00001 -0.00005 1.93444 A2 1.90753 -0.00062 0.00002 -0.00001 0.00001 1.90754 A3 1.90778 0.00013 0.00001 -0.00060 -0.00060 1.90718 A4 1.87595 0.00004 -0.00001 -0.00036 -0.00037 1.87558 A5 1.92917 -0.00030 -0.00001 0.00017 0.00015 1.92932 A6 1.90847 0.00023 0.00003 0.00085 0.00088 1.90935 A7 1.91883 -0.00091 0.00001 -0.00109 -0.00113 1.91770 A8 2.19963 0.00084 0.00000 0.00158 0.00152 2.20115 A9 2.16343 0.00018 -0.00001 0.00044 0.00038 2.16381 A10 2.07199 -0.00318 0.00003 -0.00526 -0.00524 2.06675 A11 2.13791 0.00006 0.00003 0.00003 0.00006 2.13797 A12 2.08171 -0.00007 -0.00002 -0.00042 -0.00044 2.08127 A13 2.05948 0.00000 -0.00001 0.00024 0.00023 2.05970 A14 2.09133 -0.00015 0.00000 0.00011 0.00011 2.09144 A15 2.21978 -0.00038 0.00004 -0.00031 -0.00027 2.21950 A16 1.96901 0.00054 -0.00003 0.00043 0.00039 1.96941 A17 2.14678 -0.00004 0.00004 -0.00009 -0.00005 2.14674 A18 1.91305 -0.00010 -0.00003 -0.00068 -0.00071 1.91234 A19 2.21161 0.00011 0.00001 0.00063 0.00064 2.21225 A20 2.04019 -0.00040 -0.00002 -0.00018 -0.00021 2.03998 A21 2.06148 0.00059 -0.00002 0.00048 0.00046 2.06193 A22 2.17405 -0.00019 0.00005 -0.00021 -0.00016 2.17389 A23 2.09963 0.00020 0.00001 0.00007 0.00008 2.09970 A24 2.10191 -0.00033 0.00002 0.00018 0.00020 2.10210 A25 2.08152 0.00013 -0.00002 -0.00025 -0.00027 2.08125 A26 2.11786 0.00039 0.00001 0.00004 0.00005 2.11791 A27 2.06006 -0.00026 0.00000 -0.00023 -0.00023 2.05982 A28 2.10345 -0.00012 -0.00001 0.00030 0.00029 2.10375 A29 2.01071 -0.00059 -0.00001 -0.00107 -0.00108 2.00963 A30 1.88338 0.00003 0.00002 0.00131 0.00133 1.88471 A31 1.95158 0.00023 0.00000 -0.00045 -0.00045 1.95114 A32 1.89742 0.00021 -0.00004 0.00159 0.00155 1.89897 A33 1.86661 0.00020 0.00001 -0.00128 -0.00128 1.86533 A34 1.84683 -0.00005 0.00003 0.00005 0.00007 1.84690 A35 1.97609 0.00006 -0.00004 0.00248 0.00244 1.97853 A36 1.92136 -0.00021 0.00002 -0.00244 -0.00242 1.91895 A37 1.86728 0.00039 -0.00003 0.00131 0.00127 1.86855 A38 1.94141 0.00022 0.00003 0.00016 0.00019 1.94160 A39 1.89478 -0.00034 0.00001 0.00043 0.00043 1.89521 A40 1.85732 -0.00012 0.00000 -0.00213 -0.00212 1.85520 A41 1.85517 -0.00026 -0.00001 -0.00052 -0.00053 1.85464 A42 2.02009 0.00023 -0.00003 0.00212 0.00210 2.02219 A43 1.87947 -0.00016 0.00000 -0.00331 -0.00332 1.87615 A44 1.91148 0.00034 -0.00003 0.00459 0.00454 1.91602 A45 1.89982 0.00024 0.00009 0.00030 0.00038 1.90021 A46 1.89477 -0.00037 -0.00001 -0.00327 -0.00328 1.89149 A47 1.85136 0.00014 -0.00002 0.00162 0.00160 1.85296 A48 1.97124 -0.00030 -0.00007 -0.00164 -0.00171 1.96953 A49 1.74732 0.00005 0.00000 0.00049 0.00049 1.74781 A50 1.90507 -0.00004 0.00008 -0.00170 -0.00161 1.90346 A51 2.02928 -0.00010 0.00005 0.00167 0.00171 2.03099 A52 1.95386 0.00023 -0.00006 -0.00025 -0.00031 1.95355 A53 1.91492 0.00035 -0.00002 0.00049 0.00046 1.91538 A54 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Maximum Force 0.004745 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.137263 0.001800 NO RMS Displacement 0.019956 0.001200 NO Predicted change in Energy=-2.155833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402721 0.109936 -0.248374 2 6 0 0.149581 0.013361 1.236122 3 8 0 1.321243 0.209814 1.922962 4 6 0 1.317298 0.032894 3.305528 5 6 0 1.030808 -1.193231 3.902597 6 6 0 1.084705 -1.317696 5.281478 7 6 0 1.590902 -0.327858 6.109738 8 6 0 1.904649 0.905690 5.509027 9 6 0 1.728700 1.085887 4.130947 10 1 0 1.966266 2.036834 3.664255 11 1 0 2.300638 1.723434 6.105102 12 6 0 1.920411 -0.695069 7.546256 13 6 0 1.646434 -2.182989 7.929949 14 6 0 1.789521 -3.168775 6.727743 15 6 0 0.727811 -2.731035 5.676117 16 6 0 -0.681338 -2.841423 6.304794 17 1 0 -1.433492 -2.475341 5.595054 18 1 0 -0.904813 -3.901442 6.487638 19 6 0 -0.766954 -2.035923 7.615941 20 7 0 0.319348 -2.303110 8.565176 21 6 0 0.146139 -3.519095 9.350526 22 1 0 -0.821096 -3.475370 9.862261 23 1 0 0.177005 -4.465404 8.781764 24 1 0 0.929061 -3.565685 10.116077 25 1 0 -0.749319 -0.967916 7.370874 26 1 0 -1.719916 -2.223253 8.122568 27 6 0 0.801364 -3.431767 4.284292 28 6 0 2.072602 -4.307619 4.153712 29 6 0 3.279820 -3.730460 4.849198 30 6 0 3.157894 -3.227648 6.080769 31 1 0 4.022272 -2.830498 6.608109 32 1 0 4.227649 -3.767317 4.318839 33 8 0 2.412842 -4.541223 2.781551 34 6 0 1.759780 -5.540658 2.141463 35 8 0 0.915832 -6.239856 2.661411 36 6 0 2.240309 -5.662490 0.715750 37 1 0 2.027822 -4.735509 0.173584 38 1 0 3.324413 -5.811628 0.691527 39 1 0 1.735755 -6.499457 0.233132 40 1 0 1.803570 -5.266822 4.615581 41 1 0 -0.070637 -4.054949 4.079265 42 8 0 0.775637 -2.379480 3.272205 43 1 0 1.535163 -4.174163 7.092642 44 1 0 2.380564 -2.457911 8.696676 45 1 0 2.981299 -0.475539 7.717103 46 1 0 1.367490 -0.074512 8.262348 47 8 0 -0.905694 -0.235116 1.761966 48 1 0 0.991876 0.999856 -0.485291 49 1 0 0.979287 -0.762527 -0.574771 50 1 0 -0.551427 0.131289 -0.775516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509018 0.000000 3 O 2.359737 1.372274 0.000000 4 C 3.670505 2.376213 1.393845 0.000000 5 C 4.395827 3.056552 2.443734 1.393538 0.000000 6 C 5.751739 4.360169 3.697143 2.404698 1.385537 7 C 6.482980 5.093719 4.229764 2.840527 2.435991 8 C 6.003056 4.704703 3.699252 2.441753 2.783826 9 C 4.678584 3.467555 2.410129 1.399772 2.394488 10 H 4.633171 3.645630 2.605026 2.136732 3.371233 11 H 6.824377 5.590918 4.554180 3.415040 3.869164 12 C 7.981708 6.592078 5.727062 4.344818 3.783624 13 C 8.584247 7.202211 6.474191 5.138456 4.192635 14 C 7.831946 6.555402 5.892374 4.710120 3.529855 15 C 6.578480 5.251629 4.804885 3.688697 2.366859 16 C 7.268406 5.876364 5.702704 4.609972 3.379132 17 H 6.648382 5.263082 5.318164 4.370356 3.252843 18 H 7.948249 6.634444 6.534066 5.526536 4.214674 19 C 8.235308 6.763260 6.466367 5.215723 4.210820 20 N 9.138293 7.688295 7.172000 5.840951 4.845375 21 C 10.265212 8.849960 8.393708 7.108462 5.989342 22 H 10.797087 9.355411 9.011252 7.737660 6.644946 23 H 10.125614 8.774781 8.379146 7.178029 5.936528 24 H 11.009499 9.605767 9.029691 7.712592 6.651784 25 H 7.780867 6.277428 5.945924 4.669000 3.904941 26 H 8.945504 7.478008 7.321446 6.125254 5.141555 27 C 5.766076 4.645972 4.371185 3.637037 2.282406 28 C 6.456134 5.557086 5.093916 4.486641 3.293601 29 C 7.000827 6.071977 5.284376 4.516330 3.520177 30 C 7.667366 6.559321 5.698841 4.660567 3.661664 31 H 8.292084 7.207185 6.204003 5.140324 4.353079 32 H 7.107926 6.358247 5.477681 4.892703 4.125406 33 O 5.903754 5.315537 4.949860 4.732580 3.791545 34 C 6.283482 5.853162 5.771307 5.710982 4.746906 35 O 7.003570 6.459203 6.504452 6.318500 5.198287 36 C 6.134099 6.071014 6.065146 6.324263 5.620780 37 H 5.128093 5.216180 5.292995 5.749050 5.239018 38 H 6.669680 6.656323 6.464278 6.709691 6.074635 39 H 6.759653 6.777812 6.931209 7.230929 6.489835 40 H 7.384441 6.483575 6.121795 5.480847 4.207096 41 H 6.024848 4.968209 4.977466 4.385828 3.071453 42 O 4.327902 3.203633 2.970283 2.472661 1.367367 43 H 8.574756 7.331712 6.781636 5.664716 4.395079 44 H 9.514180 8.169720 7.356773 6.033168 5.138526 45 H 8.392894 7.089482 6.066099 4.742298 4.343956 46 H 8.567216 7.131541 6.345927 4.958238 4.513571 47 O 2.423319 1.204930 2.276650 2.719579 3.041435 48 H 1.093248 2.155435 2.555843 3.925714 4.905579 49 H 1.095516 2.137697 2.702046 3.975383 4.498331 50 H 1.090290 2.133543 3.285551 4.489626 5.112979 6 7 8 9 10 6 C 0.000000 7 C 1.386373 0.000000 8 C 2.380658 1.407456 0.000000 9 C 2.741471 2.435832 1.400905 0.000000 10 H 3.826936 3.422435 2.164825 1.085606 0.000000 11 H 3.377176 2.170610 1.086654 2.151945 2.483497 12 C 2.493048 1.518882 2.590942 3.856539 4.747139 13 C 2.842300 2.599569 3.932872 5.012458 6.008773 14 C 2.452538 2.914136 4.254385 4.984897 6.042729 15 C 1.510179 2.590022 3.826047 4.237714 5.321084 16 C 2.547121 3.393985 4.621843 5.094866 6.146515 17 H 2.789226 3.744802 4.752047 4.982510 5.970432 18 H 3.476888 4.375146 5.653254 6.112515 7.174797 19 C 3.064997 3.278051 4.497737 5.302751 6.298703 20 N 3.512760 3.398183 4.706339 5.756211 6.750295 21 C 4.720615 4.772215 6.117859 7.138232 8.155666 22 H 5.410287 5.459486 6.750853 7.755932 8.750375 23 H 4.794161 5.124266 6.522592 7.406395 8.465781 24 H 5.333950 5.193487 6.493834 7.622226 8.607557 25 H 2.802064 2.734369 3.744385 4.566816 5.490168 26 H 4.093620 4.313412 5.455122 6.227070 7.184208 27 C 2.354561 3.686444 4.640123 4.614397 5.625570 28 C 3.344763 4.460557 5.389219 5.404507 6.364194 29 C 3.290414 4.002387 4.880610 5.110680 6.032512 30 C 2.929999 3.296223 4.356833 4.944794 5.913907 31 H 3.560592 3.524647 4.432991 5.170578 6.048501 32 H 4.099441 4.689310 5.352557 5.462017 6.263426 33 O 4.290072 5.431838 6.112794 5.826945 6.652025 34 C 5.305547 6.553550 7.274399 6.918823 7.731748 35 O 5.578613 6.877383 7.755353 7.515769 8.403137 36 C 6.407694 7.614141 8.138130 7.580627 8.249144 37 H 6.217837 7.406498 7.765645 7.045483 7.619265 38 H 6.802894 7.901506 8.387276 7.870935 8.501767 39 H 7.263630 8.523152 9.093943 8.528215 9.202935 40 H 4.068880 5.164407 6.237657 6.371608 7.367149 41 H 3.205103 4.557931 5.527559 5.446877 6.436694 42 O 2.293488 3.595192 4.131632 3.695204 4.590766 43 H 3.412129 3.970297 5.333785 6.039637 7.107473 44 H 3.826606 3.442809 4.658477 5.816297 6.760151 45 H 3.199775 2.130407 2.818256 4.107015 4.875232 46 H 3.242076 2.178951 2.971551 4.306446 5.094976 47 O 4.185766 5.014452 4.820782 3.781158 4.126575 48 H 6.215730 6.753967 6.064146 4.675464 4.386740 49 H 5.883450 6.726490 6.375879 5.110972 5.174929 50 H 6.439229 7.225449 6.791722 5.493961 5.448068 11 12 13 14 15 11 H 0.000000 12 C 2.840889 0.000000 13 C 4.360985 1.560830 0.000000 14 C 4.958087 2.608892 1.561264 0.000000 15 C 4.743428 3.010793 2.494791 1.557165 0.000000 16 C 5.456187 3.594045 2.914307 2.528080 1.546971 17 H 5.642125 4.269101 3.875971 3.485921 2.177884 18 H 6.485405 4.402658 3.397382 2.802479 2.166537 19 C 5.081881 3.004110 2.438170 2.933907 2.545667 20 N 5.117669 2.487449 1.476178 2.507378 2.949004 21 C 6.531366 3.791906 2.460509 3.114870 3.802718 22 H 7.133655 4.539804 3.390101 4.090785 4.525146 23 H 7.069374 4.333748 2.845036 2.915554 3.599509 24 H 6.778195 3.978341 2.684330 3.518342 4.522210 25 H 4.260021 2.689361 2.743830 3.420980 2.857044 26 H 5.984259 3.989920 3.372097 3.893031 3.497761 27 C 5.669150 4.402521 3.945175 2.648787 1.560004 28 C 6.342990 4.958128 4.353807 2.828911 2.571341 29 C 5.681641 4.282022 3.814923 2.462806 2.862760 30 C 5.024808 3.176944 2.606778 1.514757 2.513100 31 H 4.894419 3.139745 2.794841 2.261398 3.425197 32 H 6.087073 5.017796 4.713054 3.479302 3.894220 33 O 7.092567 6.143111 5.714425 4.224285 3.807181 34 C 8.292768 7.260670 6.692785 5.163399 4.631709 35 O 8.785823 7.457583 6.689502 5.170099 4.629863 36 C 9.143338 8.451830 8.031456 6.524254 5.957040 37 H 8.773556 8.407912 8.174473 6.743030 5.998818 38 H 9.334456 8.668201 8.269062 6.765831 6.409254 39 H 10.120033 9.338458 8.825014 7.299063 6.696495 40 H 7.164456 5.431707 4.529874 2.977118 2.951646 41 H 6.566328 5.222365 4.613061 3.355582 2.222657 42 O 5.213908 4.734475 4.742518 3.686691 2.429953 43 H 6.028502 3.529628 2.162923 1.099388 2.177378 44 H 4.919989 2.154720 1.096539 2.175168 3.453978 45 H 2.810219 1.096752 2.177740 3.106877 3.785643 46 H 2.959238 1.097087 2.152667 3.479595 3.762299 47 O 5.742762 6.454180 6.953531 6.366278 4.921233 48 H 6.757936 8.260793 9.020821 8.369085 7.207790 49 H 7.248908 8.175655 8.648298 7.731314 6.558343 50 H 7.616567 8.720363 9.272087 8.524632 7.173069 16 17 18 19 20 16 C 0.000000 17 H 1.097034 0.000000 18 H 1.098641 1.763512 0.000000 19 C 1.541190 2.172866 2.184544 0.000000 20 N 2.529917 3.453076 2.892991 1.467136 0.000000 21 C 3.228071 4.205738 3.073568 2.458114 1.457873 22 H 3.616212 4.425398 3.402444 2.668500 2.087399 23 H 3.083738 4.087685 2.598344 2.855272 2.177771 24 H 4.200454 5.216336 4.079386 3.386343 2.090727 25 H 2.156659 2.427747 3.067549 1.095905 2.085941 26 H 2.182907 2.556153 2.480667 1.095400 2.088271 27 C 2.574751 2.761780 2.826017 3.938005 4.453333 28 C 3.789600 4.210392 3.804890 5.021026 5.152957 29 C 4.312762 4.934261 4.497208 5.186781 4.960868 30 C 3.865108 4.677896 4.138252 4.379657 3.883864 31 H 4.713392 5.560375 5.043570 4.958201 4.221362 32 H 5.375821 5.945288 5.573495 6.230142 5.953999 33 O 4.987636 5.194031 5.015101 6.305471 6.545395 34 C 5.529761 5.614307 5.355028 6.974056 7.336256 35 O 5.232068 5.319507 4.839725 6.712092 7.120969 36 C 6.908825 6.889292 6.804982 8.355134 8.751515 37 H 6.965547 6.817726 7.011654 8.395666 8.902486 38 H 7.508457 7.603489 7.424962 8.884973 9.128771 39 H 7.489234 7.415379 7.269190 8.982903 9.436021 40 H 3.861446 4.385237 3.564295 5.103769 5.156143 41 H 2.607408 2.578788 2.553365 4.131512 4.831607 42 O 3.395993 3.207034 3.934373 4.622300 5.313151 43 H 2.703659 3.733856 2.528614 3.185224 2.673462 44 H 3.904283 4.916034 4.213945 3.354539 2.071200 45 H 4.583332 5.290811 5.324496 4.061334 3.338447 46 H 3.960493 4.552355 4.791487 2.969987 2.481321 47 O 5.242181 4.470989 5.981131 6.126270 7.215331 48 H 7.978742 7.411477 8.731661 8.828329 9.657786 49 H 7.376171 6.842657 7.954888 8.471048 9.292338 50 H 7.680149 6.939504 8.315119 8.669475 9.691908 21 22 23 24 25 21 C 0.000000 22 H 1.095138 0.000000 23 H 1.104511 1.773089 0.000000 24 H 1.095995 1.770770 1.776365 0.000000 25 H 3.351027 3.535461 3.883440 4.135397 0.000000 26 H 2.582489 2.324264 3.009997 3.576769 1.755840 27 C 5.109176 5.809304 4.656767 5.834720 4.242896 28 C 5.598205 6.453964 5.003703 6.116203 5.428350 29 C 5.488769 6.481773 5.062873 5.770029 5.497678 30 C 4.454988 5.494853 4.208695 4.622302 4.694366 31 H 4.797856 5.870569 4.709965 4.734374 5.178716 32 H 6.483688 7.503638 6.067350 6.673028 6.474703 33 O 7.023826 7.856898 6.403692 7.546427 6.620398 34 C 7.659057 8.398634 6.910495 8.257426 7.385952 35 O 7.262178 7.906424 6.415081 7.919811 7.262583 36 C 9.139970 9.890114 8.411351 9.720191 8.675689 37 H 9.446516 10.177168 8.809043 10.071193 8.585351 38 H 9.504493 10.331781 8.784670 9.980186 9.201658 39 H 9.722979 10.411662 8.924471 10.340715 9.365943 40 H 5.312376 6.133989 4.543684 5.823581 5.708719 41 H 5.302860 5.860216 4.726869 6.138556 4.563449 42 O 6.216187 6.868724 5.921543 6.947604 4.595333 43 H 2.730667 3.702844 2.186904 3.143050 3.946681 44 H 2.558571 3.555902 2.982104 2.312731 3.711335 45 H 4.468717 5.297065 4.991652 4.417665 3.778865 46 H 3.813263 4.349191 4.578971 3.977036 2.464503 47 O 8.335294 8.724746 8.267112 9.178791 5.658737 48 H 10.857232 11.418684 10.789411 11.542839 8.283913 49 H 10.334617 10.933093 10.094537 11.052350 8.134097 50 H 10.786502 11.235791 10.630230 11.596821 8.222595 26 27 28 29 30 26 H 0.000000 27 C 4.748655 0.000000 28 C 5.871932 1.549262 0.000000 29 C 6.163115 2.559508 1.508042 0.000000 30 C 5.382452 2.970224 2.461249 1.335834 0.000000 31 H 5.969510 4.016951 3.465135 2.110671 1.087641 32 H 7.226757 3.442850 2.227874 1.086747 2.130731 33 O 7.139968 2.466979 1.432886 2.384147 3.628419 34 C 7.673792 3.155582 2.380628 3.594325 4.777329 35 O 7.273548 3.245336 2.701595 4.083127 5.078607 36 C 9.075940 4.447604 3.699106 4.679607 5.962705 37 H 9.140203 4.483510 4.003313 4.943581 6.200447 38 H 9.671715 4.993743 3.976908 4.649675 5.979014 39 H 9.616173 5.166789 4.504284 5.599960 6.849969 40 H 5.828999 2.116978 1.098076 2.143433 2.852929 41 H 4.735349 1.091228 2.159365 3.453065 3.887655 42 O 5.456942 1.460236 2.485336 3.253150 3.779229 43 H 3.932217 2.996071 2.990645 2.876411 2.133784 44 H 4.147120 4.786585 4.914751 4.151039 2.835437 45 H 5.031931 5.027483 5.311150 4.348390 3.206692 46 H 3.764133 5.236085 5.941150 5.354676 4.231678 47 O 6.713637 4.415286 5.583546 6.266336 6.642294 48 H 9.583188 6.513409 7.131453 7.487814 8.104109 49 H 9.222967 5.546799 6.010122 6.597008 7.424241 50 H 9.278208 6.334593 7.133493 7.824894 8.488237 31 32 33 34 35 31 H 0.000000 32 H 2.482048 0.000000 33 O 4.489921 2.501142 0.000000 34 C 5.693397 3.738461 1.354649 0.000000 35 O 6.070429 4.452937 2.267339 1.213042 0.000000 36 C 6.776095 4.530282 2.356807 1.509440 2.423466 37 H 7.000715 4.791636 2.643384 2.143049 3.112694 38 H 6.661837 4.260568 2.610189 2.150306 3.140873 39 H 7.702581 5.510638 3.284443 2.135790 2.576084 40 H 3.850777 2.865787 2.064309 2.489611 2.356618 41 H 4.964497 4.314556 2.843975 3.051694 2.785184 42 O 4.676784 3.864961 2.755778 3.498594 3.910911 43 H 2.868086 3.887028 4.414811 5.141200 4.928130 44 H 2.682562 4.928663 6.271358 7.270456 7.271380 45 H 2.803448 4.892584 6.419704 7.631206 7.940624 46 H 4.168913 6.112985 7.147266 8.215709 8.341819 47 O 7.382815 6.735374 5.531256 5.949584 6.339074 48 H 8.612273 7.501722 6.587485 7.089982 7.894362 49 H 8.070317 6.597578 5.253429 5.551362 6.362234 50 H 9.176536 7.999447 6.578144 6.783909 7.386258 36 37 38 39 40 36 C 0.000000 37 H 1.094710 0.000000 38 H 1.094582 1.762796 0.000000 39 H 1.089958 1.788956 1.790830 0.000000 40 H 3.944106 4.479277 4.243580 4.553004 0.000000 41 H 4.386103 4.485648 5.107745 4.902185 2.295413 42 O 4.411222 4.089045 4.993576 5.208839 3.346348 43 H 6.586130 6.959252 6.845216 7.245696 2.720621 44 H 8.601406 8.829212 8.730445 9.401141 4.987810 45 H 8.744854 8.715568 8.828945 9.687558 5.827768 46 H 9.430719 9.358901 9.698525 10.289988 6.359966 47 O 6.359897 5.601964 7.080758 6.968253 6.387589 48 H 6.883890 5.865297 7.295338 7.570283 8.120899 49 H 5.221614 4.176606 5.709339 5.842714 6.921550 50 H 6.601935 5.589189 7.245179 7.086280 7.984331 41 42 43 44 45 41 H 0.000000 42 O 2.043214 0.000000 43 H 3.416613 4.288764 0.000000 44 H 5.466205 5.657457 2.496628 0.000000 45 H 5.946457 5.314795 4.020084 2.291341 0.000000 46 H 5.950653 5.528535 4.266551 2.625938 1.749999 47 O 4.545143 3.115445 7.063284 7.989400 7.115489 48 H 6.893124 5.058206 9.191882 9.909244 8.568189 49 H 5.796760 4.177946 8.410557 9.528779 8.534962 50 H 6.428425 4.944604 9.208620 10.248070 9.218078 46 47 48 49 50 46 H 0.000000 47 O 6.888261 0.000000 48 H 8.821369 3.189999 0.000000 49 H 8.872358 3.048221 1.764699 0.000000 50 H 9.241622 2.588159 1.794554 1.783898 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.837156 -2.343287 -0.531892 2 6 0 -3.343851 -2.323032 -0.748144 3 8 0 -2.696883 -2.343024 0.461885 4 6 0 -1.310372 -2.200845 0.475139 5 6 0 -0.671217 -1.051260 0.014831 6 6 0 0.708477 -0.951386 0.093464 7 6 0 1.493765 -1.865017 0.779489 8 6 0 0.849975 -3.017432 1.267758 9 6 0 -0.526953 -3.192054 1.077732 10 1 0 -1.026727 -4.081070 1.449777 11 1 0 1.411262 -3.773787 1.809700 12 6 0 2.929882 -1.482389 1.092804 13 6 0 3.362797 -0.067607 0.595645 14 6 0 2.185009 0.955663 0.538384 15 6 0 1.152635 0.376149 -0.473115 16 6 0 1.824569 0.242622 -1.860124 17 1 0 1.126874 -0.223956 -2.566531 18 1 0 2.043370 1.248035 -2.245201 19 6 0 3.114595 -0.595987 -1.771607 20 7 0 4.039179 -0.178405 -0.711770 21 6 0 4.862910 0.975186 -1.052489 22 1 0 5.400929 0.763804 -1.982641 23 1 0 4.320189 1.926817 -1.193182 24 1 0 5.606546 1.130264 -0.262450 25 1 0 2.839340 -1.641160 -1.590340 26 1 0 3.653562 -0.576994 -2.725051 27 6 0 -0.220586 1.111298 -0.559324 28 6 0 -0.363255 2.184064 0.549293 29 6 0 0.280675 1.794038 1.855978 30 6 0 1.500704 1.249999 1.857316 31 1 0 1.991556 0.985948 2.791289 32 1 0 -0.275585 1.995932 2.767478 33 8 0 -1.737595 2.501065 0.802006 34 6 0 -2.330356 3.396082 -0.024221 35 8 0 -1.766906 3.937395 -0.952110 36 6 0 -3.765379 3.626742 0.383102 37 1 0 -4.326904 2.690282 0.304864 38 1 0 -3.816704 3.949844 1.427650 39 1 0 -4.209629 4.381892 -0.265281 40 1 0 0.132838 3.076243 0.144721 41 1 0 -0.382842 1.589713 -1.526573 42 8 0 -1.260549 0.092219 -0.448675 43 1 0 2.585079 1.898006 0.137650 44 1 0 4.115403 0.304811 1.300831 45 1 0 3.063826 -1.531231 2.180250 46 1 0 3.643998 -2.200499 0.670953 47 8 0 -2.781020 -2.260710 -1.811720 48 1 0 -5.115783 -3.120479 0.184718 49 1 0 -5.155526 -1.381773 -0.114416 50 1 0 -5.336927 -2.506643 -1.487024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2488592 0.1801833 0.1261974 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2670.6200342734 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.14D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001029 -0.000005 -0.000873 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) = -1244.94091042 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165471 0.000941988 0.000517525 2 6 -0.001257745 -0.003763696 0.000237136 3 8 0.001856344 0.001091641 0.000262400 4 6 -0.001724321 -0.001456976 0.000688103 5 6 0.000855267 -0.000018894 -0.001525520 6 6 -0.000592353 0.000291403 0.000863380 7 6 0.000785397 0.000010656 -0.000515080 8 6 -0.001412440 -0.001130104 -0.002318822 9 6 0.000761936 -0.001626009 0.002339123 10 1 -0.000055035 0.000142548 -0.000091726 11 1 -0.000033114 0.000030720 0.000340813 12 6 -0.001411549 0.000579575 -0.000353664 13 6 -0.000979303 0.000781712 0.000447705 14 6 0.001871743 0.000869904 -0.002309922 15 6 0.001653673 -0.000064191 -0.000944301 16 6 -0.000734419 0.000644292 0.000667295 17 1 -0.000246817 0.000151737 0.000054778 18 1 0.000412255 -0.000375179 0.000058790 19 6 -0.000404926 -0.000602604 -0.000300419 20 7 0.001697092 0.000018862 -0.000378577 21 6 -0.000281391 0.001292163 -0.000346319 22 1 -0.000086812 0.000019050 0.000413892 23 1 -0.000106660 -0.000523080 -0.000283744 24 1 0.000069078 -0.000293909 0.000092837 25 1 -0.000325899 0.000436413 0.000057847 26 1 -0.000144726 -0.000341542 -0.000258932 27 6 0.000426625 -0.000063659 0.000689474 28 6 -0.000398330 0.002310201 0.004054865 29 6 -0.000730808 0.000728133 -0.000346886 30 6 -0.002408304 0.000375714 0.000091082 31 1 0.000293863 -0.000150979 0.000770223 32 1 0.000004769 -0.000966186 0.000497167 33 8 0.001113499 -0.000357410 -0.003296912 34 6 -0.001022862 -0.002790147 0.000698088 35 8 0.000869494 0.001867874 -0.000476493 36 6 -0.000073266 0.000639377 0.000068055 37 1 -0.000205539 0.000136411 -0.000183510 38 1 0.000073582 -0.000126512 0.000159954 39 1 -0.000136986 -0.000110625 -0.000163913 40 1 0.000847184 -0.001423983 -0.001298557 41 1 -0.000350212 -0.000029901 0.000026608 42 8 0.000006645 0.002427856 0.000801322 43 1 -0.000056591 -0.000653385 0.001015131 44 1 0.000066079 -0.000570841 0.000091501 45 1 0.000896458 -0.000024048 -0.000279378 46 1 0.000330950 0.000024073 0.000070083 47 8 0.000278049 0.001318379 -0.000042410 48 1 0.000109452 0.000383237 -0.000264645 49 1 0.000075063 -0.000147573 0.000113701 50 1 -0.000008618 0.000097514 -0.000209148 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054865 RMS 0.001000270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316998 RMS 0.000511530 Search for a local minimum. Step number 15 out of a maximum of 300 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 13 12 14 15 DE= -2.87D-04 DEPred=-2.16D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-02 DXNew= 8.4853D-01 2.9003D-01 Trust test= 1.33D+00 RLast= 9.67D-02 DXMaxT set to 5.05D-01 ITU= 1 0 -1 0 1 1 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00225 0.00486 0.00542 0.00557 0.00598 Eigenvalues --- 0.00778 0.00865 0.01232 0.01250 0.01277 Eigenvalues --- 0.01457 0.01774 0.01870 0.02100 0.02206 Eigenvalues --- 0.02211 0.02313 0.02433 0.02485 0.02702 Eigenvalues --- 0.02785 0.02787 0.02821 0.02826 0.03072 Eigenvalues --- 0.03398 0.03589 0.03928 0.04220 0.04236 Eigenvalues --- 0.04428 0.04637 0.04798 0.04951 0.05022 Eigenvalues --- 0.05351 0.05381 0.05617 0.05751 0.05853 Eigenvalues --- 0.06555 0.06600 0.06860 0.06884 0.07065 Eigenvalues --- 0.07190 0.07324 0.07367 0.07491 0.07666 Eigenvalues --- 0.07853 0.08018 0.08046 0.08558 0.09445 Eigenvalues --- 0.09674 0.09816 0.10456 0.11097 0.12324 Eigenvalues --- 0.14085 0.14877 0.15604 0.15775 0.15909 Eigenvalues --- 0.15986 0.15988 0.15998 0.16000 0.16003 Eigenvalues --- 0.16006 0.16030 0.16086 0.16202 0.16586 Eigenvalues --- 0.16879 0.17401 0.17785 0.19996 0.21558 Eigenvalues --- 0.22533 0.22758 0.23381 0.23938 0.24172 Eigenvalues --- 0.24694 0.24976 0.25013 0.25054 0.25360 Eigenvalues --- 0.25798 0.26440 0.26685 0.27076 0.27655 Eigenvalues --- 0.28012 0.28882 0.29173 0.29733 0.30516 Eigenvalues --- 0.30889 0.31129 0.31408 0.31792 0.31920 Eigenvalues --- 0.31934 0.31976 0.32027 0.32053 0.32101 Eigenvalues --- 0.32113 0.32147 0.32149 0.32180 0.32214 Eigenvalues --- 0.32228 0.32264 0.32282 0.32317 0.32420 Eigenvalues --- 0.32551 0.33226 0.33327 0.33347 0.33468 Eigenvalues --- 0.33926 0.34516 0.35255 0.37138 0.38350 Eigenvalues --- 0.42087 0.45931 0.47666 0.50083 0.51892 Eigenvalues --- 0.52406 0.52998 0.53523 0.55109 0.55209 Eigenvalues --- 0.56091 0.62239 0.99446 1.02735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.60949007D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.52501 -0.52501 Iteration 1 RMS(Cart)= 0.05120764 RMS(Int)= 0.00124240 Iteration 2 RMS(Cart)= 0.00367450 RMS(Int)= 0.00002225 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.00002196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85163 -0.00007 -0.00014 0.00002 -0.00012 2.85151 R2 2.06594 0.00043 0.00044 0.00041 0.00085 2.06679 R3 2.07023 0.00013 0.00023 0.00020 0.00043 2.07066 R4 2.06035 0.00011 -0.00017 0.00022 0.00005 2.06040 R5 2.59322 0.00082 -0.00006 0.00129 0.00123 2.59445 R6 2.27699 -0.00054 -0.00003 -0.00048 -0.00051 2.27648 R7 2.63399 -0.00061 -0.00065 0.00010 -0.00055 2.63344 R8 2.63341 -0.00273 -0.00076 -0.00229 -0.00305 2.63035 R9 2.64519 -0.00087 -0.00008 -0.00087 -0.00094 2.64424 R10 2.61828 -0.00030 -0.00001 0.00029 0.00029 2.61857 R11 2.58395 -0.00235 -0.00045 -0.00328 -0.00371 2.58024 R12 2.61986 -0.00109 0.00028 -0.00059 -0.00032 2.61954 R13 2.85382 -0.00120 -0.00014 -0.00083 -0.00099 2.85284 R14 2.65971 -0.00190 -0.00023 -0.00180 -0.00202 2.65768 R15 2.87027 -0.00075 -0.00091 -0.00082 -0.00172 2.86855 R16 2.64733 -0.00270 -0.00016 -0.00279 -0.00294 2.64438 R17 2.05348 0.00020 0.00015 0.00034 0.00049 2.05397 R18 2.05150 0.00015 0.00009 0.00029 0.00038 2.05188 R19 2.94954 -0.00008 0.00019 -0.00057 -0.00036 2.94918 R20 2.07256 0.00082 0.00058 0.00101 0.00159 2.07415 R21 2.07319 -0.00011 -0.00004 -0.00027 -0.00032 2.07288 R22 2.95036 0.00018 -0.00011 -0.00033 -0.00043 2.94993 R23 2.78957 -0.00078 0.00004 -0.00127 -0.00123 2.78834 R24 2.07216 0.00025 0.00019 0.00039 0.00058 2.07274 R25 2.94261 -0.00071 0.00007 0.00037 0.00042 2.94304 R26 2.86248 -0.00212 -0.00096 -0.00414 -0.00508 2.85739 R27 2.07754 0.00095 0.00036 0.00199 0.00236 2.07990 R28 2.92335 0.00079 0.00046 0.00156 0.00201 2.92537 R29 2.94798 -0.00058 -0.00081 -0.00274 -0.00359 2.94439 R30 2.07309 0.00018 0.00020 0.00026 0.00046 2.07356 R31 2.07613 0.00029 0.00007 0.00040 0.00047 2.07660 R32 2.91243 -0.00044 -0.00067 -0.00271 -0.00338 2.90905 R33 2.77248 0.00043 0.00036 0.00108 0.00145 2.77394 R34 2.07096 0.00041 0.00018 0.00052 0.00070 2.07166 R35 2.07001 0.00006 0.00008 -0.00014 -0.00006 2.06995 R36 2.75498 -0.00044 0.00018 -0.00077 -0.00059 2.75439 R37 2.06951 0.00027 0.00028 0.00018 0.00045 2.06997 R38 2.08722 0.00059 0.00067 0.00129 0.00196 2.08918 R39 2.07113 0.00013 -0.00018 0.00030 0.00012 2.07125 R40 2.92768 0.00005 0.00270 0.00091 0.00359 2.93127 R41 2.06212 0.00029 -0.00110 -0.00201 -0.00311 2.05901 R42 2.75945 0.00018 0.00063 0.00237 0.00300 2.76245 R43 2.84979 -0.00054 -0.00204 -0.00120 -0.00323 2.84655 R44 2.70776 0.00332 0.00212 0.00655 0.00867 2.71643 R45 2.07506 0.00049 0.00002 0.00216 0.00218 2.07724 R46 2.52436 0.00022 -0.00001 0.00014 0.00016 2.52452 R47 2.05365 -0.00021 0.00027 -0.00074 -0.00047 2.05318 R48 2.05534 0.00055 0.00039 0.00090 0.00129 2.05663 R49 2.55992 0.00049 0.00065 -0.00407 -0.00342 2.55650 R50 2.29232 -0.00188 0.00119 0.00123 0.00243 2.29475 R51 2.85243 -0.00005 -0.00241 0.00005 -0.00235 2.85008 R52 2.06870 0.00024 0.00044 0.00015 0.00059 2.06929 R53 2.06846 0.00008 0.00014 0.00025 0.00039 2.06885 R54 2.05972 0.00022 -0.00014 0.00039 0.00025 2.05997 A1 1.93444 0.00023 -0.00002 -0.00045 -0.00047 1.93397 A2 1.90754 -0.00030 0.00000 0.00061 0.00061 1.90815 A3 1.90718 0.00026 -0.00031 0.00102 0.00070 1.90789 A4 1.87558 0.00004 -0.00020 0.00051 0.00031 1.87589 A5 1.92932 -0.00025 0.00008 -0.00081 -0.00073 1.92860 A6 1.90935 0.00002 0.00046 -0.00090 -0.00043 1.90892 A7 1.91770 -0.00053 -0.00060 -0.00058 -0.00124 1.91646 A8 2.20115 0.00048 0.00080 0.00088 0.00161 2.20276 A9 2.16381 0.00009 0.00020 -0.00010 0.00002 2.16383 A10 2.06675 -0.00174 -0.00275 -0.00414 -0.00689 2.05987 A11 2.13797 0.00023 0.00003 0.00023 0.00026 2.13823 A12 2.08127 -0.00006 -0.00023 -0.00023 -0.00046 2.08081 A13 2.05970 -0.00018 0.00012 -0.00021 -0.00009 2.05961 A14 2.09144 -0.00007 0.00006 0.00008 0.00012 2.09157 A15 2.21950 -0.00032 -0.00014 -0.00074 -0.00086 2.21864 A16 1.96941 0.00039 0.00021 0.00087 0.00106 1.97047 A17 2.14674 -0.00008 -0.00002 -0.00061 -0.00062 2.14612 A18 1.91234 -0.00005 -0.00037 -0.00070 -0.00108 1.91126 A19 2.21225 0.00012 0.00034 0.00056 0.00088 2.21313 A20 2.03998 -0.00033 -0.00011 -0.00014 -0.00026 2.03973 A21 2.06193 0.00053 0.00024 0.00150 0.00173 2.06366 A22 2.17389 -0.00019 -0.00008 -0.00123 -0.00130 2.17259 A23 2.09970 0.00029 0.00004 0.00048 0.00051 2.10022 A24 2.10210 -0.00041 0.00010 -0.00147 -0.00136 2.10075 A25 2.08125 0.00012 -0.00014 0.00097 0.00083 2.08209 A26 2.11791 0.00037 0.00003 0.00052 0.00054 2.11845 A27 2.05982 -0.00022 -0.00012 -0.00052 -0.00065 2.05917 A28 2.10375 -0.00014 0.00015 0.00026 0.00040 2.10415 A29 2.00963 -0.00045 -0.00057 -0.00193 -0.00251 2.00713 A30 1.88471 -0.00006 0.00070 -0.00161 -0.00092 1.88379 A31 1.95114 0.00026 -0.00023 0.00141 0.00118 1.95232 A32 1.89897 0.00016 0.00081 -0.00007 0.00074 1.89970 A33 1.86533 0.00015 -0.00067 0.00142 0.00075 1.86608 A34 1.84690 -0.00002 0.00004 0.00101 0.00105 1.84795 A35 1.97853 -0.00019 0.00128 -0.00086 0.00041 1.97894 A36 1.91895 0.00012 -0.00127 0.00150 0.00023 1.91917 A37 1.86855 0.00027 0.00067 0.00120 0.00186 1.87042 A38 1.94160 0.00008 0.00010 0.00104 0.00114 1.94274 A39 1.89521 -0.00023 0.00023 -0.00203 -0.00179 1.89342 A40 1.85520 -0.00005 -0.00111 -0.00092 -0.00203 1.85317 A41 1.85464 0.00002 -0.00028 -0.00011 -0.00040 1.85424 A42 2.02219 -0.00008 0.00110 0.00116 0.00229 2.02447 A43 1.87615 -0.00018 -0.00174 -0.00239 -0.00412 1.87203 A44 1.91602 0.00008 0.00238 0.00199 0.00432 1.92034 A45 1.90021 0.00013 0.00020 0.00203 0.00224 1.90245 A46 1.89149 0.00003 -0.00172 -0.00257 -0.00429 1.88720 A47 1.85296 0.00000 0.00084 0.00003 0.00087 1.85384 A48 1.96953 -0.00003 -0.00090 -0.00017 -0.00107 1.96845 A49 1.74781 -0.00007 0.00026 0.00029 0.00054 1.74835 A50 1.90346 -0.00010 -0.00084 -0.00108 -0.00192 1.90154 A51 2.03099 0.00007 0.00090 0.00285 0.00370 2.03469 A52 1.95355 0.00013 -0.00016 -0.00170 -0.00183 1.95172 A53 1.91538 0.00031 0.00024 0.00066 0.00090 1.91628 A54 1.89840 -0.00045 -0.00155 -0.00292 -0.00446 1.89394 A55 1.93804 0.00009 0.00036 0.00078 0.00113 1.93917 A56 1.86521 0.00013 0.00028 0.00022 0.00050 1.86571 A57 1.91548 -0.00035 0.00009 0.00041 0.00050 1.91598 A58 1.92985 0.00028 0.00056 0.00081 0.00137 1.93122 A59 1.99776 -0.00025 -0.00038 -0.00081 -0.00120 1.99656 A60 1.89463 0.00004 0.00022 0.00068 0.00091 1.89554 A61 1.93095 -0.00013 -0.00001 -0.00163 -0.00164 1.92931 A62 1.88625 0.00011 -0.00020 0.00166 0.00147 1.88772 A63 1.88995 0.00029 -0.00041 0.00024 -0.00017 1.88978 A64 1.85885 -0.00004 0.00086 -0.00002 0.00084 1.85969 A65 1.95240 0.00030 0.00051 0.00309 0.00359 1.95599 A66 1.98941 0.00031 0.00048 0.00004 0.00053 1.98993 A67 1.99595 -0.00067 -0.00107 -0.00180 -0.00287 1.99309 A68 1.90007 0.00014 0.00016 0.00053 0.00069 1.90075 A69 2.01961 -0.00002 0.00031 -0.00043 -0.00012 2.01949 A70 1.90378 0.00032 -0.00051 0.00151 0.00100 1.90478 A71 1.87498 -0.00004 0.00003 0.00003 0.00006 1.87503 A72 1.88202 -0.00025 0.00000 -0.00098 -0.00098 1.88104 A73 1.87896 -0.00017 0.00000 -0.00076 -0.00076 1.87820 A74 1.94747 0.00021 0.00000 0.00090 0.00077 1.94823 A75 1.96760 -0.00005 0.00161 0.00352 0.00517 1.97277 A76 1.86905 -0.00025 -0.00045 -0.00068 -0.00112 1.86793 A77 1.89337 0.00001 -0.00114 0.00000 -0.00111 1.89226 A78 1.94275 0.00002 0.00068 -0.00439 -0.00365 1.93910 A79 1.84132 0.00005 -0.00068 0.00048 -0.00022 1.84110 A80 1.98409 -0.00052 0.00258 0.00604 0.00852 1.99260 A81 1.94735 -0.00033 0.00193 0.00137 0.00335 1.95071 A82 1.83108 0.00067 0.00017 -0.00072 -0.00052 1.83055 A83 1.89015 0.00104 -0.00258 0.00017 -0.00243 1.88772 A84 1.91396 -0.00002 -0.00423 -0.00355 -0.00775 1.90621 A85 1.89500 -0.00092 0.00216 -0.00393 -0.00182 1.89318 A86 2.08999 0.00006 0.00035 0.00226 0.00251 2.09250 A87 2.04895 -0.00008 -0.00014 0.00046 0.00033 2.04928 A88 2.14397 0.00002 -0.00025 -0.00296 -0.00319 2.14078 A89 2.08387 0.00034 0.00144 0.00276 0.00412 2.08800 A90 2.09053 -0.00056 -0.00131 -0.00246 -0.00375 2.08678 A91 2.10820 0.00023 -0.00023 0.00000 -0.00020 2.10800 A92 2.04687 -0.00202 -0.00016 -0.02024 -0.02040 2.02647 A93 2.16292 -0.00079 0.00486 -0.00920 -0.00434 2.15859 A94 1.93091 0.00013 -0.00185 0.00747 0.00561 1.93652 A95 2.18930 0.00067 -0.00303 0.00176 -0.00127 2.18803 A96 1.91521 0.00006 -0.00059 -0.00037 -0.00097 1.91425 A97 1.92538 -0.00022 -0.00094 0.00232 0.00139 1.92677 A98 1.91011 0.00006 -0.00092 -0.00085 -0.00177 1.90833 A99 1.87199 0.00018 0.00078 0.00176 0.00254 1.87453 A100 1.91887 -0.00012 0.00068 -0.00178 -0.00110 1.91777 A101 1.92203 0.00004 0.00102 -0.00104 -0.00002 1.92201 A102 1.87795 -0.00004 -0.00043 -0.00135 -0.00185 1.87611 D1 -0.83623 0.00061 0.00679 0.00840 0.01520 -0.82103 D2 2.33928 -0.00064 -0.00330 0.00183 -0.00147 2.33781 D3 1.22774 0.00061 0.00654 0.00914 0.01568 1.24342 D4 -1.87993 -0.00065 -0.00355 0.00256 -0.00099 -1.88093 D5 -2.96659 0.00060 0.00691 0.00902 0.01594 -2.95064 D6 0.20892 -0.00065 -0.00317 0.00245 -0.00073 0.20820 D7 -3.03694 -0.00091 -0.00864 -0.01271 -0.02134 -3.05828 D8 0.07161 0.00032 0.00121 -0.00628 -0.00508 0.06653 D9 1.09055 0.00000 0.00071 0.00808 0.00879 1.09935 D10 -2.15192 -0.00015 -0.00023 0.00565 0.00542 -2.14650 D11 3.10529 -0.00006 -0.00023 0.00122 0.00098 3.10627 D12 0.05064 -0.00020 -0.00207 -0.00207 -0.00413 0.04651 D13 0.06340 0.00009 0.00072 0.00362 0.00434 0.06773 D14 -2.99125 -0.00005 -0.00113 0.00034 -0.00077 -2.99203 D15 -2.99855 -0.00006 -0.00040 -0.00299 -0.00338 -3.00192 D16 0.08063 0.00013 0.00067 0.00155 0.00222 0.08285 D17 0.04668 -0.00019 -0.00130 -0.00529 -0.00658 0.04011 D18 3.12587 0.00000 -0.00023 -0.00075 -0.00098 3.12488 D19 -0.16041 -0.00002 0.00032 -0.00124 -0.00093 -0.16133 D20 3.13605 0.00009 0.00068 0.00358 0.00425 3.14030 D21 2.90604 0.00007 0.00190 0.00153 0.00341 2.90945 D22 -0.08070 0.00018 0.00226 0.00635 0.00859 -0.07211 D23 2.94357 -0.00010 -0.00192 -0.00580 -0.00771 2.93587 D24 -0.11619 -0.00021 -0.00366 -0.00886 -0.01249 -0.12868 D25 0.13664 0.00005 -0.00077 0.00041 -0.00035 0.13628 D26 -2.88074 0.00001 -0.00115 -0.00056 -0.00170 -2.88244 D27 3.09583 -0.00011 -0.00127 -0.00541 -0.00667 3.08916 D28 0.07846 -0.00014 -0.00165 -0.00637 -0.00802 0.07044 D29 2.34177 -0.00002 0.00158 0.00244 0.00400 2.34577 D30 -1.85728 -0.00017 0.00058 0.00104 0.00160 -1.85568 D31 0.22224 -0.00007 0.00015 -0.00086 -0.00070 0.22154 D32 -0.63766 0.00012 0.00200 0.00763 0.00961 -0.62806 D33 1.44647 -0.00002 0.00100 0.00622 0.00721 1.45368 D34 -2.75719 0.00007 0.00057 0.00432 0.00491 -2.75228 D35 -0.02210 -0.00017 0.00017 -0.00209 -0.00193 -0.02403 D36 3.13656 -0.00009 -0.00002 -0.00117 -0.00118 3.13538 D37 2.98644 -0.00008 0.00060 -0.00083 -0.00025 2.98620 D38 -0.13808 0.00000 0.00041 0.00009 0.00050 -0.13758 D39 0.00248 -0.00004 0.00061 -0.00055 0.00007 0.00255 D40 2.12801 -0.00018 0.00180 -0.00315 -0.00135 2.12666 D41 -2.13048 -0.00010 0.00214 -0.00211 0.00003 -2.13045 D42 -3.00453 -0.00008 0.00020 -0.00170 -0.00149 -3.00602 D43 -0.87899 -0.00022 0.00139 -0.00431 -0.00291 -0.88190 D44 1.14570 -0.00014 0.00173 -0.00326 -0.00153 1.14417 D45 -0.06765 0.00022 0.00087 0.00458 0.00545 -0.06221 D46 3.13791 0.00003 -0.00022 -0.00004 -0.00026 3.13765 D47 3.05707 0.00013 0.00105 0.00364 0.00469 3.06176 D48 -0.02055 -0.00005 -0.00003 -0.00098 -0.00102 -0.02157 D49 0.51263 0.00004 0.00001 0.00543 0.00542 0.51805 D50 -1.67283 -0.00002 -0.00009 0.00352 0.00343 -1.66940 D51 2.60213 -0.00017 0.00150 0.00320 0.00469 2.60682 D52 -1.60518 0.00030 -0.00112 0.00890 0.00777 -1.59742 D53 2.49254 0.00024 -0.00122 0.00699 0.00578 2.49832 D54 0.48432 0.00009 0.00037 0.00667 0.00704 0.49136 D55 2.69107 0.00017 -0.00122 0.00704 0.00581 2.69688 D56 0.50561 0.00011 -0.00132 0.00514 0.00382 0.50943 D57 -1.50261 -0.00004 0.00027 0.00481 0.00508 -1.49753 D58 -1.06710 -0.00002 0.00093 -0.00465 -0.00371 -1.07081 D59 1.06603 0.00005 0.00450 -0.00142 0.00305 1.06908 D60 -3.09937 -0.00009 0.00168 -0.00579 -0.00411 -3.10348 D61 1.10614 0.00006 0.00030 -0.00249 -0.00219 1.10395 D62 -3.04391 0.00013 0.00387 0.00073 0.00457 -3.03934 D63 -0.92613 -0.00002 0.00105 -0.00364 -0.00259 -0.92872 D64 -3.14132 -0.00009 -0.00085 -0.00425 -0.00509 3.13678 D65 -1.00818 -0.00002 0.00272 -0.00102 0.00167 -1.00651 D66 1.10960 -0.00017 -0.00010 -0.00539 -0.00549 1.10411 D67 1.18319 0.00004 0.00162 0.00549 0.00710 1.19029 D68 -2.80175 -0.00035 0.00101 0.00588 0.00689 -2.79487 D69 -1.02326 0.00014 0.00083 0.00472 0.00555 -1.01771 D70 1.27498 -0.00025 0.00023 0.00510 0.00534 1.28032 D71 -3.08331 0.00040 0.00117 0.00714 0.00830 -3.07501 D72 -0.78507 0.00001 0.00056 0.00753 0.00809 -0.77698 D73 1.06589 -0.00007 -0.00214 -0.00183 -0.00397 1.06192 D74 -1.06097 0.00003 -0.00109 -0.00104 -0.00213 -1.06310 D75 2.99247 -0.00012 -0.00085 -0.00006 -0.00092 2.99156 D76 -1.13325 -0.00004 -0.00479 -0.00442 -0.00922 -1.14247 D77 3.02308 0.00006 -0.00374 -0.00363 -0.00739 3.01569 D78 0.79334 -0.00009 -0.00350 -0.00265 -0.00617 0.78717 D79 3.08194 -0.00020 -0.00421 -0.00368 -0.00788 3.07405 D80 0.95508 -0.00011 -0.00316 -0.00289 -0.00605 0.94903 D81 -1.27466 -0.00025 -0.00292 -0.00190 -0.00483 -1.27949 D82 -2.81218 0.00010 0.00497 0.00607 0.01109 -2.80109 D83 0.29310 0.00014 0.00128 0.01575 0.01705 0.31015 D84 -0.71192 0.00013 0.00720 0.00828 0.01553 -0.69640 D85 2.39336 0.00017 0.00351 0.01796 0.02148 2.41485 D86 1.36145 0.00036 0.00780 0.01036 0.01817 1.37963 D87 -1.81645 0.00040 0.00412 0.02004 0.02413 -1.79232 D88 1.02468 0.00007 0.00196 0.00514 0.00710 1.03178 D89 3.05955 0.00014 0.00155 0.00410 0.00565 3.06520 D90 -1.09615 0.00024 0.00145 0.00368 0.00512 -1.09103 D91 3.07937 -0.00002 0.00190 0.00436 0.00627 3.08564 D92 -1.16895 0.00005 0.00149 0.00332 0.00483 -1.16412 D93 0.95853 0.00016 0.00139 0.00290 0.00429 0.96283 D94 -0.93116 0.00010 0.00228 0.00594 0.00821 -0.92296 D95 1.10370 0.00016 0.00187 0.00490 0.00676 1.11046 D96 -3.05200 0.00027 0.00177 0.00447 0.00623 -3.04577 D97 1.84558 0.00000 -0.00167 -0.00948 -0.01113 1.83445 D98 -2.30185 0.00013 -0.00198 -0.00622 -0.00820 -2.31005 D99 -0.28440 0.00001 -0.00221 -0.00415 -0.00635 -0.29075 D100 -0.14151 0.00001 -0.00320 -0.01087 -0.01405 -0.15556 D101 1.99424 0.00015 -0.00351 -0.00762 -0.01112 1.98312 D102 -2.27149 0.00002 -0.00374 -0.00555 -0.00927 -2.28076 D103 -2.34644 -0.00002 -0.00264 -0.01026 -0.01287 -2.35931 D104 -0.21069 0.00011 -0.00295 -0.00700 -0.00994 -0.22063 D105 1.80677 -0.00001 -0.00317 -0.00493 -0.00810 1.79867 D106 -0.87091 0.00026 -0.00012 0.00084 0.00072 -0.87019 D107 1.23768 0.00027 -0.00046 0.00293 0.00247 1.24015 D108 -3.01174 0.00017 0.00070 0.00239 0.00310 -3.00865 D109 -2.99169 0.00005 -0.00072 -0.00078 -0.00150 -2.99318 D110 -0.88310 0.00006 -0.00106 0.00132 0.00026 -0.88284 D111 1.15067 -0.00005 0.00010 0.00078 0.00088 1.15155 D112 1.23813 -0.00006 -0.00146 -0.00178 -0.00324 1.23489 D113 -2.93647 -0.00006 -0.00180 0.00032 -0.00149 -2.93796 D114 -0.90271 -0.00016 -0.00063 -0.00022 -0.00086 -0.90356 D115 0.89605 -0.00019 -0.00112 -0.00425 -0.00537 0.89068 D116 -1.39888 -0.00029 -0.00130 -0.00558 -0.00688 -1.40576 D117 -1.21717 -0.00016 -0.00102 -0.00580 -0.00682 -1.22399 D118 2.77109 -0.00026 -0.00120 -0.00713 -0.00833 2.76276 D119 3.05894 -0.00031 -0.00171 -0.00676 -0.00847 3.05047 D120 0.76402 -0.00042 -0.00189 -0.00809 -0.00999 0.75403 D121 3.04326 -0.00025 -0.00414 -0.00429 -0.00843 3.03483 D122 -1.12710 -0.00021 -0.00377 -0.00414 -0.00791 -1.13501 D123 0.99380 -0.00020 -0.00394 -0.00427 -0.00821 0.98559 D124 -0.96302 -0.00016 -0.00396 -0.00148 -0.00544 -0.96846 D125 1.14980 -0.00012 -0.00359 -0.00133 -0.00492 1.14488 D126 -3.01248 -0.00012 -0.00376 -0.00146 -0.00522 -3.01770 D127 -0.61947 0.00037 0.00652 0.01974 0.02629 -0.59318 D128 -2.76314 -0.00037 0.00651 0.01390 0.02040 -2.74274 D129 1.47147 0.00050 0.00289 0.01829 0.02117 1.49264 D130 -2.79729 0.00028 0.00528 0.01464 0.01997 -2.77732 D131 1.34222 -0.00045 0.00528 0.00880 0.01408 1.35630 D132 -0.70635 0.00041 0.00166 0.01319 0.01486 -0.69150 D133 1.46745 0.00021 0.00640 0.01652 0.02292 1.49037 D134 -0.67623 -0.00053 0.00640 0.01068 0.01703 -0.65919 D135 -2.72480 0.00034 0.00278 0.01507 0.01781 -2.70699 D136 0.25756 0.00012 0.00356 0.00790 0.01143 0.26899 D137 -1.87536 0.00001 0.00344 0.00990 0.01343 -1.86194 D138 2.35756 -0.00003 0.00484 0.01189 0.01675 2.37431 D139 0.78105 -0.00029 -0.00338 -0.01623 -0.01968 0.76137 D140 -2.38481 -0.00046 -0.00506 -0.02713 -0.03225 -2.41706 D141 2.95583 -0.00028 -0.00102 -0.01007 -0.01113 2.94470 D142 -0.21003 -0.00046 -0.00270 -0.02097 -0.02370 -0.23373 D143 -1.26223 -0.00079 -0.00237 -0.01671 -0.01907 -1.28130 D144 1.85509 -0.00097 -0.00405 -0.02761 -0.03164 1.82346 D145 -1.44075 0.00042 0.00581 0.13048 0.13624 -1.30451 D146 2.64597 0.00055 0.00304 0.12168 0.12476 2.77072 D147 0.56882 0.00051 0.00835 0.12804 0.13639 0.70521 D148 -0.06434 -0.00015 -0.00395 0.00207 -0.00188 -0.06623 D149 3.11393 -0.00018 -0.00020 -0.00766 -0.00784 3.10609 D150 3.10289 0.00004 -0.00217 0.01353 0.01131 3.11421 D151 -0.00202 0.00001 0.00157 0.00380 0.00536 0.00334 D152 -0.00217 0.00032 -0.02342 -0.02551 -0.04894 -0.05111 D153 -3.13317 -0.00038 -0.02136 -0.02821 -0.04956 3.10046 D154 -1.07879 0.00029 -0.00442 -0.01987 -0.02429 -1.10309 D155 0.98003 0.00042 -0.00439 -0.01655 -0.02094 0.95909 D156 3.09737 0.00037 -0.00432 -0.01691 -0.02122 3.07615 D157 2.07359 -0.00041 -0.00236 -0.02255 -0.02491 2.04869 D158 -2.15077 -0.00029 -0.00233 -0.01922 -0.02155 -2.17232 D159 -0.03342 -0.00034 -0.00225 -0.01958 -0.02184 -0.05526 Item Value Threshold Converged? Maximum Force 0.003317 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.354070 0.001800 NO RMS Displacement 0.052998 0.001200 NO Predicted change in Energy=-2.915181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407696 0.062380 -0.258851 2 6 0 0.162638 -0.046783 1.226064 3 8 0 1.337676 0.153214 1.907389 4 6 0 1.328058 -0.010396 3.291272 5 6 0 1.044463 -1.230396 3.898416 6 6 0 1.091384 -1.340899 5.278896 7 6 0 1.589420 -0.340531 6.099129 8 6 0 1.901568 0.886622 5.487100 9 6 0 1.734905 1.050869 4.107457 10 1 0 1.971298 1.997842 3.631706 11 1 0 2.290343 1.712017 6.077826 12 6 0 1.911392 -0.688047 7.541283 13 6 0 1.638945 -2.172458 7.938638 14 6 0 1.799918 -3.171571 6.750071 15 6 0 0.744803 -2.753393 5.683621 16 6 0 -0.669219 -2.869744 6.302834 17 1 0 -1.420326 -2.523693 5.581648 18 1 0 -0.878584 -3.930754 6.497737 19 6 0 -0.775519 -2.048140 7.600303 20 7 0 0.306742 -2.290683 8.561880 21 6 0 0.132773 -3.493735 9.366169 22 1 0 -0.836456 -3.444003 9.874082 23 1 0 0.167843 -4.449997 8.812484 24 1 0 0.912501 -3.527306 10.135741 25 1 0 -0.770002 -0.982929 7.341237 26 1 0 -1.730050 -2.242536 8.101215 27 6 0 0.831802 -3.465213 4.300355 28 6 0 2.120397 -4.319893 4.177293 29 6 0 3.313856 -3.742777 4.892573 30 6 0 3.173487 -3.237758 6.121363 31 1 0 4.031972 -2.847138 6.664381 32 1 0 4.273061 -3.791012 4.384559 33 8 0 2.484569 -4.540612 2.804343 34 6 0 1.733032 -5.437895 2.125926 35 8 0 0.831468 -6.077797 2.628220 36 6 0 2.177658 -5.536426 0.688131 37 1 0 2.024519 -4.574376 0.188055 38 1 0 3.246542 -5.766974 0.634257 39 1 0 1.600834 -6.312091 0.184235 40 1 0 1.861254 -5.288016 4.628832 41 1 0 -0.026273 -4.104607 4.095248 42 8 0 0.793433 -2.420708 3.278364 43 1 0 1.548283 -4.173643 7.129445 44 1 0 2.365026 -2.437798 8.716760 45 1 0 2.971758 -0.463595 7.714362 46 1 0 1.352795 -0.061004 8.246988 47 8 0 -0.890650 -0.290501 1.757473 48 1 0 1.002763 0.950387 -0.490187 49 1 0 0.975032 -0.811546 -0.598026 50 1 0 -0.549029 0.097275 -0.780631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508954 0.000000 3 O 2.359176 1.372923 0.000000 4 C 3.668206 2.371627 1.393554 0.000000 5 C 4.399956 3.052871 2.442241 1.391923 0.000000 6 C 5.753543 4.354624 3.695956 2.403518 1.385690 7 C 6.479407 5.086134 4.228219 2.839253 2.435565 8 C 5.993912 4.695908 3.697322 2.440331 2.782142 9 C 4.669394 3.461111 2.409123 1.399273 2.392610 10 H 4.618149 3.638524 2.603343 2.136042 3.369226 11 H 6.813159 5.582123 4.553018 3.414320 3.867795 12 C 7.979118 6.584174 5.725175 4.343050 3.783674 13 C 8.585412 7.194207 6.471126 5.135092 4.190976 14 C 7.843578 6.554360 5.892320 4.709455 3.531403 15 C 6.584466 5.247330 4.802061 3.686130 2.365644 16 C 7.267242 5.868107 5.699635 4.608089 3.377187 17 H 6.643859 5.254709 5.317197 4.372196 3.252856 18 H 7.953057 6.630227 6.531608 5.524481 4.212660 19 C 8.223174 6.746591 6.459166 5.210104 4.205354 20 N 9.129754 7.672682 7.163638 5.832847 4.839043 21 C 10.264626 8.839891 8.389602 7.103993 5.987504 22 H 10.794395 9.344919 9.007498 7.733574 6.644283 23 H 10.134505 8.771664 8.380835 7.179132 5.939895 24 H 11.008552 9.594721 9.024011 7.706367 6.648115 25 H 7.761507 6.256319 5.937999 4.663678 3.899557 26 H 8.931589 7.461320 7.315329 6.121276 5.136717 27 C 5.780150 4.645934 4.367518 3.633219 2.280611 28 C 6.466609 5.549959 5.076791 4.470413 3.283351 29 C 7.032934 6.085543 5.291064 4.520866 3.528534 30 C 7.697250 6.573545 5.711959 4.672354 3.674744 31 H 8.338574 7.238026 6.236210 5.170698 4.380596 32 H 7.165956 6.394600 5.505431 4.915422 4.149329 33 O 5.906276 5.298757 4.914458 4.700795 3.772059 34 C 6.139764 5.686825 5.609328 5.565948 4.617239 35 O 6.798274 6.227881 6.292960 6.123691 5.015581 36 C 5.947787 5.872466 5.879130 6.167266 5.489258 37 H 4.930857 5.004314 5.077202 5.562817 5.090137 38 H 6.545079 6.525434 6.349273 6.624084 6.007031 39 H 6.500291 6.512135 6.696170 7.031319 6.318885 40 H 7.391144 6.475697 6.106339 5.470524 4.202967 41 H 6.042374 4.973312 4.977562 4.386701 3.073484 42 O 4.338941 3.200837 2.966623 2.468926 1.365402 43 H 8.592541 7.334910 6.784978 5.666807 4.399556 44 H 9.520695 8.165659 7.357739 6.033531 5.139858 45 H 8.391853 7.082577 6.063960 4.740344 4.343259 46 H 8.559073 7.121099 6.343235 4.956036 4.513604 47 O 2.424002 1.204661 2.277015 2.711764 3.035079 48 H 1.093699 2.155383 2.548730 3.915144 4.900754 49 H 1.095744 2.138259 2.709128 3.986616 4.516442 50 H 1.090318 2.134021 3.284545 4.485024 5.118144 6 7 8 9 10 6 C 0.000000 7 C 1.386202 0.000000 8 C 2.379411 1.406385 0.000000 9 C 2.739880 2.433910 1.399346 0.000000 10 H 3.825530 3.420819 2.163831 1.085808 0.000000 11 H 3.375809 2.169032 1.086913 2.151274 2.483342 12 C 2.493396 1.517973 2.588309 3.853069 4.743668 13 C 2.839989 2.596575 3.928991 5.007693 6.004292 14 C 2.453107 2.912528 4.251394 4.981630 6.039570 15 C 1.509656 2.589967 3.824452 4.235211 5.318730 16 C 2.546672 3.397037 4.624354 5.096146 6.148224 17 H 2.792731 3.754005 4.761740 4.990613 5.979103 18 H 3.474722 4.374886 5.653117 6.112310 7.175250 19 C 3.061772 3.280608 4.499472 5.301515 6.297995 20 N 3.506528 3.393155 4.700320 5.748697 6.743057 21 C 4.717991 4.768444 6.112555 7.132623 8.149948 22 H 5.408822 5.455885 6.745124 7.750467 8.744394 23 H 4.796422 5.125513 6.522536 7.406247 8.465669 24 H 5.329289 5.187291 6.486206 7.614214 8.599465 25 H 2.801099 2.742696 3.751044 4.568176 5.491844 26 H 4.091323 4.317968 5.460208 6.229168 7.187301 27 C 2.353218 3.684184 4.635863 4.609534 5.620544 28 C 3.338683 4.450922 5.373200 5.385032 6.343002 29 C 3.295094 4.000592 4.876408 5.107694 6.028844 30 C 2.939895 3.302073 4.362405 4.951532 5.920741 31 H 3.582650 3.545229 4.457081 5.197003 6.075963 32 H 4.114117 4.695476 5.359088 5.473831 6.275008 33 O 4.278147 5.412724 6.082100 5.790057 6.610549 34 C 5.209444 6.464525 7.164175 6.784580 7.590410 35 O 5.434320 6.748178 7.604040 7.336363 8.217186 36 C 6.313284 7.524775 8.022585 7.435071 8.091503 37 H 6.102686 7.283924 7.610355 6.862141 7.419947 38 H 6.768125 7.877636 8.344422 7.799432 8.420411 39 H 7.136376 8.405095 8.946077 8.344030 9.004293 40 H 4.073698 5.168488 6.234132 6.361546 7.354597 41 H 3.207531 4.560073 5.528669 5.448011 6.437782 42 O 2.292791 3.594085 4.128548 3.691289 4.586481 43 H 3.414342 3.969382 5.331828 6.038442 7.106361 44 H 3.826782 3.442686 4.658032 5.814940 6.759268 45 H 3.199526 2.129550 2.815863 4.102825 4.871106 46 H 3.242844 2.178859 2.969196 4.303253 5.091387 47 O 4.175190 5.000323 4.805436 3.770310 4.115824 48 H 6.208072 6.740157 6.044823 4.656657 4.361791 49 H 5.901861 6.741751 6.385217 5.117378 5.174537 50 H 6.440276 7.217737 6.775909 5.478968 5.425211 11 12 13 14 15 11 H 0.000000 12 C 2.836479 0.000000 13 C 4.356155 1.560639 0.000000 14 C 4.953974 2.608895 1.561035 0.000000 15 C 4.741727 3.012888 2.494409 1.557387 0.000000 16 C 5.459136 3.599043 2.913706 2.527401 1.548037 17 H 5.653007 4.279032 3.877874 3.486392 2.179666 18 H 6.485312 4.403192 3.392013 2.795425 2.164335 19 C 5.084901 3.012113 2.441221 2.935619 2.546061 20 N 5.111439 2.486959 1.475525 2.507626 2.947944 21 C 6.524428 3.790195 2.460116 3.118834 3.805765 22 H 7.125515 4.537391 3.389746 4.096844 4.531808 23 H 7.067798 4.336840 2.848672 2.924310 3.605708 24 H 6.768725 3.973713 2.681529 3.518070 4.521995 25 H 4.269034 2.704967 2.752252 3.426969 2.859523 26 H 5.991339 3.998757 3.373643 3.892219 3.497232 27 C 5.664843 4.402475 3.944591 2.650393 1.558102 28 C 6.326519 4.954838 4.357865 2.835584 2.572004 29 C 5.675137 4.279480 3.814412 2.463450 2.864380 30 C 5.028132 3.179636 2.606180 1.512067 2.514903 31 H 4.915609 3.150792 2.793833 2.257136 3.431640 32 H 6.089470 5.017049 4.710601 3.477901 3.900361 33 O 7.060367 6.132650 5.717011 4.232232 3.809354 34 C 8.188366 7.205481 6.667800 5.150089 4.565122 35 O 8.643453 7.372505 6.641101 5.135533 4.516043 36 C 9.033351 8.399010 8.011014 6.517848 5.895190 37 H 8.618515 8.317831 8.123387 6.714043 5.929157 38 H 9.299573 8.676700 8.298126 6.799413 6.390340 39 H 9.979787 9.265661 8.790267 7.280983 6.606086 40 H 7.161296 5.444686 4.550927 2.997125 2.963673 41 H 6.567376 5.225187 4.612786 3.354640 2.223345 42 O 5.211251 4.735443 4.742855 3.691823 2.428643 43 H 6.024745 3.528575 2.160499 1.100634 2.180160 44 H 4.918385 2.156191 1.096847 2.173853 3.453210 45 H 2.806397 1.097594 2.178739 3.104223 3.785025 46 H 2.954296 1.096919 2.152950 3.480848 3.766890 47 O 5.726625 6.439095 6.938834 6.361270 4.914793 48 H 6.736225 8.247095 9.011214 8.369428 7.204196 49 H 7.257093 8.193923 8.669918 7.761745 6.578971 50 H 7.596568 8.713475 9.271707 8.538991 7.182399 16 17 18 19 20 16 C 0.000000 17 H 1.097279 0.000000 18 H 1.098891 1.764234 0.000000 19 C 1.539402 2.171841 2.184149 0.000000 20 N 2.528063 3.452368 2.890591 1.467905 0.000000 21 C 3.227472 4.204247 3.072739 2.456220 1.457559 22 H 3.620988 4.428641 3.411511 2.668748 2.087803 23 H 3.081593 4.083042 2.592813 2.851005 2.178241 24 H 4.198262 5.214315 4.075025 3.386117 2.091224 25 H 2.156041 2.427557 3.068054 1.096276 2.087958 26 H 2.180121 2.554055 2.479156 1.095369 2.088792 27 C 2.572463 2.756855 2.823232 3.934620 4.451495 28 C 3.795103 4.211326 3.811794 5.026349 5.160586 29 C 4.314615 4.936949 4.493155 5.189083 4.961364 30 C 3.864551 4.680203 4.128096 4.381450 3.882178 31 H 4.715127 5.568166 5.031456 4.962490 4.217521 32 H 5.380951 5.954307 5.569963 6.234321 5.952536 33 O 4.997760 5.198998 5.032284 6.312037 6.553957 34 C 5.460107 5.511647 5.310814 6.910287 7.304845 35 O 5.103572 5.140521 4.744179 6.598647 7.058746 36 C 6.836723 6.780011 6.757982 8.286586 8.719582 37 H 6.895833 6.720350 6.975267 8.316460 8.847993 38 H 7.473947 7.534932 7.400592 8.861856 9.141894 39 H 7.378356 7.253374 7.188782 8.878423 9.382502 40 H 3.879898 4.395237 3.583529 5.126305 5.183569 41 H 2.609923 2.579158 2.555115 4.132291 4.832393 42 O 3.389454 3.196318 3.929407 4.612978 5.307478 43 H 2.701990 3.732378 2.519470 3.184262 2.671860 44 H 3.901315 4.915811 4.204044 3.355791 2.069339 45 H 4.586794 5.299328 5.322264 4.070120 3.340486 46 H 3.969546 4.567174 4.797279 2.982722 2.482912 47 O 5.230854 4.460047 5.976763 6.102558 7.192666 48 H 7.970825 7.403227 8.729037 8.809624 9.639964 49 H 7.386583 6.845258 7.969642 8.473853 9.302599 50 H 7.680697 6.935937 8.325158 8.654141 9.680764 21 22 23 24 25 21 C 0.000000 22 H 1.095379 0.000000 23 H 1.105547 1.774157 0.000000 24 H 1.096058 1.770383 1.776762 0.000000 25 H 3.349551 3.532223 3.881325 4.136898 0.000000 26 H 2.575988 2.320580 2.996796 3.573934 1.756664 27 C 5.113896 5.818073 4.665828 5.836275 4.239632 28 C 5.617617 6.477930 5.031341 6.131094 5.431416 29 C 5.494941 6.490747 5.075752 5.770940 5.503691 30 C 4.454237 5.495915 4.212546 4.616398 4.703558 31 H 4.787640 5.861742 4.702658 4.716362 5.195418 32 H 6.484350 7.507493 6.074010 6.666258 6.485350 33 O 7.048720 7.887520 6.439968 7.566213 6.620631 34 C 7.665619 8.403083 6.937998 8.275311 7.301464 35 O 7.250207 7.888052 6.429249 7.929340 7.122845 36 C 9.146720 9.891654 8.439478 9.741382 8.584105 37 H 9.433147 10.162778 8.822896 10.064264 8.477964 38 H 9.545127 10.365396 8.837206 10.037034 9.165331 39 H 9.716288 10.395165 8.942457 10.356704 9.232742 40 H 5.352519 6.179861 4.590519 5.858863 5.728388 41 H 5.308584 5.872624 4.733845 6.140206 4.564477 42 O 6.216850 6.870747 5.927551 6.947111 4.584591 43 H 2.732924 3.708421 2.194220 3.140029 3.949679 44 H 2.553368 3.549836 2.980893 2.304423 3.719827 45 H 4.468786 5.296198 4.995919 4.414742 3.796011 46 H 3.811123 4.345680 4.581174 3.971964 2.485276 47 O 8.318675 8.707862 8.258027 9.160985 5.627827 48 H 10.846882 11.406641 10.788926 11.531185 8.259032 49 H 10.353198 10.948806 10.121639 11.072173 8.130585 50 H 10.785070 11.231481 10.640462 11.594862 8.196366 26 27 28 29 30 26 H 0.000000 27 C 4.743897 0.000000 28 C 5.876948 1.551161 0.000000 29 C 6.163367 2.566779 1.506331 0.000000 30 C 5.380981 2.975113 2.461590 1.335917 0.000000 31 H 5.969165 4.026378 3.465361 2.111199 1.088323 32 H 7.228322 3.457672 2.226350 1.086498 2.128765 33 O 7.148497 2.475110 1.437473 2.384316 3.629692 34 C 7.609687 3.071129 2.368140 3.609261 4.783204 35 O 7.157113 3.101875 2.674171 4.091682 5.074734 36 C 9.004094 4.376004 3.695603 4.710144 5.982939 37 H 9.063794 4.423102 3.998497 4.948378 6.189574 38 H 9.640725 4.956747 3.989404 4.715417 6.042400 39 H 9.504453 5.063454 4.492584 5.630654 6.868352 40 H 5.850629 2.119028 1.099229 2.137142 2.855374 41 H 4.734758 1.089580 2.158997 3.452985 3.885233 42 O 5.446062 1.461823 2.485118 3.272014 3.796693 43 H 3.926955 3.003160 3.010633 2.882099 2.129178 44 H 4.145681 4.786543 4.920253 4.150621 2.833660 45 H 5.041953 5.024397 5.301576 4.339650 3.205358 46 H 3.779453 5.237937 5.940518 5.352878 4.233788 47 O 6.690149 4.417226 5.581929 6.278928 6.651848 48 H 9.564267 6.517365 7.128136 7.506067 8.121897 49 H 9.221821 5.572845 6.035233 6.648977 7.474617 50 H 9.260491 6.357234 7.156690 7.864675 8.521566 31 32 33 34 35 31 H 0.000000 32 H 2.479235 0.000000 33 O 4.490234 2.501537 0.000000 34 C 5.709178 3.776956 1.352839 0.000000 35 O 6.080376 4.489841 2.264221 1.214328 0.000000 36 C 6.810749 4.593557 2.358854 1.508196 2.422655 37 H 6.996858 4.824961 2.656643 2.141488 3.104521 38 H 6.745719 4.361529 2.606499 2.150367 3.147234 39 H 7.740066 5.580266 3.283914 2.133509 2.572913 40 H 3.848813 2.849123 2.067823 2.510666 2.384672 41 H 4.964979 4.320453 2.856722 2.958216 2.604106 42 O 4.704794 3.899899 2.752931 3.363685 3.714624 43 H 2.853877 3.886544 4.440474 5.164075 4.939702 44 H 2.675542 4.923388 6.276368 7.269051 7.257528 45 H 2.812080 4.883920 6.400602 7.583451 7.872035 46 H 4.176742 6.112222 7.139340 8.156159 8.248886 47 O 7.405832 6.768978 5.527340 5.789225 6.100548 48 H 8.647840 7.545784 6.572728 6.941720 7.690850 49 H 8.138247 6.676853 5.268847 5.421954 6.177595 50 H 9.224062 8.065389 6.600359 6.655371 7.187318 36 37 38 39 40 36 C 0.000000 37 H 1.095020 0.000000 38 H 1.094791 1.764859 0.000000 39 H 1.090089 1.788624 1.791097 0.000000 40 H 3.961179 4.500716 4.255003 4.568478 0.000000 41 H 4.303007 4.437633 5.045120 4.776661 2.290835 42 O 4.281716 3.962811 4.920014 5.036705 3.344467 43 H 6.613911 6.969239 6.900019 7.267164 2.755512 44 H 8.607873 8.798848 8.785632 9.402028 5.008861 45 H 8.702421 8.627925 8.850379 9.632609 5.833417 46 H 9.370003 9.261109 9.700414 10.205175 6.377400 47 O 6.170716 5.414136 6.954835 6.703888 6.386927 48 H 6.696832 5.659241 7.170903 7.318205 8.115358 49 H 5.042322 3.984751 5.588788 5.591025 6.938603 50 H 6.428893 5.420869 7.127249 6.828824 8.004568 41 42 43 44 45 41 H 0.000000 42 O 2.043216 0.000000 43 H 3.419114 4.298070 0.000000 44 H 5.463967 5.660949 2.489939 0.000000 45 H 5.945009 5.315399 4.016574 2.295736 0.000000 46 H 5.957305 5.528861 4.266253 2.625728 1.751231 47 O 4.556287 3.112399 7.062951 7.977593 7.101598 48 H 6.902035 5.060640 9.198482 9.904718 8.555169 49 H 5.820110 4.201045 8.446664 9.557302 8.555920 50 H 6.457807 4.961641 9.230859 10.252743 9.212785 46 47 48 49 50 46 H 0.000000 47 O 6.870191 0.000000 48 H 8.802480 3.190108 0.000000 49 H 8.884834 3.049693 1.765447 0.000000 50 H 9.227127 2.590182 1.794496 1.783833 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.858701 -2.272866 -0.531202 2 6 0 -3.365005 -2.246756 -0.743646 3 8 0 -2.722121 -2.273250 0.469167 4 6 0 -1.333831 -2.152500 0.477034 5 6 0 -0.679475 -1.012066 0.020221 6 6 0 0.702161 -0.934463 0.092297 7 6 0 1.475442 -1.863879 0.770368 8 6 0 0.815211 -3.006614 1.256343 9 6 0 -0.564178 -3.156621 1.074816 10 1 0 -1.077004 -4.039078 1.445300 11 1 0 1.367863 -3.774620 1.791248 12 6 0 2.919198 -1.509740 1.077602 13 6 0 3.372373 -0.100754 0.582642 14 6 0 2.213529 0.944405 0.543247 15 6 0 1.162299 0.391384 -0.463996 16 6 0 1.822383 0.259986 -1.858071 17 1 0 1.110404 -0.182473 -2.566123 18 1 0 2.057653 1.267235 -2.229095 19 6 0 3.094430 -0.604306 -1.789855 20 7 0 4.034369 -0.217185 -0.730894 21 6 0 4.882219 0.918692 -1.070617 22 1 0 5.413803 0.698542 -2.002714 23 1 0 4.359622 1.883290 -1.207286 24 1 0 5.631479 1.056174 -0.282548 25 1 0 2.800336 -1.646856 -1.621271 26 1 0 3.626676 -0.581067 -2.746937 27 6 0 -0.198574 1.146684 -0.536303 28 6 0 -0.327607 2.201640 0.593527 29 6 0 0.336279 1.805165 1.886235 30 6 0 1.551051 1.249592 1.867760 31 1 0 2.057883 0.987773 2.794593 32 1 0 -0.195189 2.022219 2.808682 33 8 0 -1.701731 2.517037 0.873953 34 6 0 -2.329982 3.299764 -0.033137 35 8 0 -1.783076 3.770992 -1.009574 36 6 0 -3.775059 3.509474 0.344261 37 1 0 -4.302329 2.549834 0.332138 38 1 0 -3.849700 3.911279 1.359913 39 1 0 -4.237599 4.195559 -0.365413 40 1 0 0.162329 3.101965 0.196435 41 1 0 -0.359608 1.644423 -1.492080 42 8 0 -1.253059 0.139010 -0.438416 43 1 0 2.632285 1.881471 0.145824 44 1 0 4.139241 0.256435 1.280785 45 1 0 3.056534 -1.564547 2.165190 46 1 0 3.618450 -2.238544 0.649674 47 8 0 -2.798038 -2.191696 -1.805120 48 1 0 -5.134922 -3.046054 0.191336 49 1 0 -5.183845 -1.309467 -0.122792 50 1 0 -5.355729 -2.447276 -1.485842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2561981 0.1790139 0.1278186 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2677.1451550623 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.12D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000145 -0.001062 0.002929 Ang= 0.36 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) = -1244.94117474 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022717 0.000378168 0.000236181 2 6 -0.000878939 -0.001345416 -0.000160405 3 8 0.000918758 0.000468099 0.000128409 4 6 -0.000616211 -0.000845885 0.000607190 5 6 0.000465534 0.000381989 -0.000813464 6 6 0.000250177 0.000123438 0.000747889 7 6 0.000379614 -0.000276910 -0.000450191 8 6 -0.000888340 -0.000351834 -0.001435595 9 6 0.000336785 -0.000658802 0.001417010 10 1 -0.000016130 0.000055245 -0.000018242 11 1 -0.000014379 -0.000036870 0.000172247 12 6 -0.000773825 0.000007413 -0.000212335 13 6 -0.000556448 0.000990289 0.000721686 14 6 0.000495471 -0.000236402 -0.001813143 15 6 0.000849670 0.000094795 -0.000101146 16 6 -0.000297582 -0.000025170 -0.000121496 17 1 -0.000057596 0.000096929 0.000096724 18 1 0.000109318 -0.000130761 0.000144326 19 6 -0.000107944 -0.000289314 -0.000087674 20 7 0.000935709 -0.000047274 -0.000084659 21 6 -0.000183225 0.000594244 -0.000382971 22 1 -0.000004280 0.000014865 0.000259685 23 1 -0.000154651 -0.000042760 0.000014459 24 1 0.000085204 -0.000226566 0.000047583 25 1 -0.000235830 0.000253528 0.000132968 26 1 -0.000090264 -0.000145748 -0.000125466 27 6 0.001892893 0.000448086 0.000384643 28 6 0.000111381 0.001034261 0.003384838 29 6 -0.000440078 0.001347491 -0.000002224 30 6 -0.001199673 0.001090920 -0.000066399 31 1 0.000141800 -0.000353157 0.000395069 32 1 0.000040930 -0.000802418 0.000174135 33 8 -0.000845386 0.000547151 -0.000563940 34 6 -0.001858618 -0.004278877 0.000442254 35 8 0.001655969 0.001897075 -0.001774227 36 6 0.000363484 0.000223694 -0.000251653 37 1 -0.000060608 0.000030493 -0.000050462 38 1 -0.000053967 0.000085898 0.000039656 39 1 -0.000057030 -0.000029298 -0.000235016 40 1 0.000626653 -0.000957111 -0.001844875 41 1 -0.000709256 -0.000033592 0.000217945 42 8 -0.000158287 0.000791269 0.000811205 43 1 -0.000323327 -0.000086583 0.000582358 44 1 0.000099971 -0.000273062 -0.000077023 45 1 0.000396691 -0.000155932 -0.000209619 46 1 0.000266458 0.000080566 0.000081860 47 8 0.000174474 0.000555445 -0.000121579 48 1 -0.000039867 0.000079148 -0.000074889 49 1 0.000041545 -0.000012000 0.000001847 50 1 -0.000039469 -0.000028756 -0.000163469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278877 RMS 0.000752053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004934461 RMS 0.000474669 Search for a local minimum. Step number 16 out of a maximum of 300 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 13 12 14 15 16 DE= -2.64D-04 DEPred=-2.92D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 8.4853D-01 8.3137D-01 Trust test= 9.07D-01 RLast= 2.77D-01 DXMaxT set to 8.31D-01 ITU= 1 1 0 -1 0 1 1 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00361 0.00417 0.00541 0.00555 0.00629 Eigenvalues --- 0.00754 0.00843 0.01013 0.01249 0.01267 Eigenvalues --- 0.01459 0.01762 0.01871 0.02084 0.02206 Eigenvalues --- 0.02209 0.02259 0.02415 0.02474 0.02698 Eigenvalues --- 0.02784 0.02786 0.02819 0.02821 0.03074 Eigenvalues --- 0.03389 0.03647 0.03859 0.04225 0.04232 Eigenvalues --- 0.04417 0.04622 0.04765 0.04939 0.04967 Eigenvalues --- 0.05131 0.05350 0.05622 0.05736 0.05845 Eigenvalues --- 0.06377 0.06604 0.06808 0.06857 0.07078 Eigenvalues --- 0.07191 0.07301 0.07380 0.07478 0.07656 Eigenvalues --- 0.07807 0.07959 0.08049 0.08608 0.09421 Eigenvalues --- 0.09651 0.09793 0.10437 0.11088 0.12336 Eigenvalues --- 0.14067 0.14952 0.15772 0.15794 0.15919 Eigenvalues --- 0.15983 0.15990 0.15997 0.15999 0.16001 Eigenvalues --- 0.16009 0.16026 0.16052 0.16211 0.16582 Eigenvalues --- 0.16797 0.17367 0.17852 0.19873 0.21791 Eigenvalues --- 0.22534 0.22738 0.23571 0.23808 0.24533 Eigenvalues --- 0.24683 0.24990 0.25015 0.25085 0.25793 Eigenvalues --- 0.25945 0.26110 0.26653 0.27083 0.27854 Eigenvalues --- 0.28176 0.29031 0.29742 0.29942 0.30474 Eigenvalues --- 0.30910 0.31447 0.31633 0.31783 0.31917 Eigenvalues --- 0.31930 0.31966 0.32024 0.32050 0.32094 Eigenvalues --- 0.32109 0.32141 0.32149 0.32165 0.32207 Eigenvalues --- 0.32221 0.32229 0.32285 0.32354 0.32598 Eigenvalues --- 0.33175 0.33325 0.33344 0.33447 0.33532 Eigenvalues --- 0.34016 0.35233 0.35418 0.37142 0.38830 Eigenvalues --- 0.41579 0.45890 0.47327 0.49947 0.51887 Eigenvalues --- 0.52705 0.53532 0.54188 0.55159 0.55799 Eigenvalues --- 0.56058 0.58193 0.99446 1.03680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.37944987D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.69401 1.03923 -0.73325 Iteration 1 RMS(Cart)= 0.03048232 RMS(Int)= 0.00059383 Iteration 2 RMS(Cart)= 0.00080874 RMS(Int)= 0.00002877 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00002877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85151 0.00003 -0.00016 -0.00009 -0.00025 2.85126 R2 2.06679 0.00006 0.00036 0.00029 0.00064 2.06744 R3 2.07066 0.00003 0.00018 0.00002 0.00020 2.07086 R4 2.06040 0.00011 -0.00025 0.00021 -0.00004 2.06036 R5 2.59445 0.00081 -0.00046 0.00137 0.00090 2.59535 R6 2.27648 -0.00032 0.00011 -0.00046 -0.00035 2.27613 R7 2.63344 0.00017 -0.00074 0.00035 -0.00038 2.63305 R8 2.63035 -0.00121 -0.00013 -0.00260 -0.00272 2.62763 R9 2.64424 -0.00036 0.00018 -0.00100 -0.00081 2.64343 R10 2.61857 -0.00011 -0.00010 0.00006 -0.00004 2.61853 R11 2.58024 -0.00105 0.00051 -0.00395 -0.00343 2.57681 R12 2.61954 -0.00084 0.00049 -0.00179 -0.00132 2.61822 R13 2.85284 -0.00043 0.00011 -0.00130 -0.00122 2.85162 R14 2.65768 -0.00079 0.00030 -0.00197 -0.00167 2.65601 R15 2.86855 -0.00040 -0.00074 -0.00127 -0.00200 2.86655 R16 2.64438 -0.00158 0.00068 -0.00380 -0.00312 2.64127 R17 2.05397 0.00006 0.00006 0.00023 0.00030 2.05426 R18 2.05188 0.00005 0.00001 0.00021 0.00022 2.05210 R19 2.94918 -0.00034 0.00038 -0.00168 -0.00129 2.94790 R20 2.07415 0.00032 0.00032 0.00113 0.00145 2.07560 R21 2.07288 -0.00004 0.00004 -0.00049 -0.00045 2.07243 R22 2.94993 0.00035 -0.00002 0.00176 0.00176 2.95169 R23 2.78834 -0.00046 0.00043 -0.00235 -0.00192 2.78642 R24 2.07274 0.00008 0.00008 0.00029 0.00037 2.07311 R25 2.94304 -0.00112 -0.00003 -0.00212 -0.00220 2.94084 R26 2.85739 -0.00111 0.00022 -0.00434 -0.00411 2.85328 R27 2.07990 0.00035 -0.00022 0.00179 0.00158 2.08147 R28 2.92537 0.00040 0.00002 0.00157 0.00160 2.92697 R29 2.94439 0.00002 -0.00004 -0.00071 -0.00080 2.94359 R30 2.07356 0.00001 0.00014 0.00008 0.00022 2.07377 R31 2.07660 0.00013 -0.00004 0.00056 0.00052 2.07712 R32 2.90905 0.00019 0.00009 -0.00099 -0.00090 2.90815 R33 2.77394 0.00028 0.00006 0.00096 0.00102 2.77496 R34 2.07166 0.00022 0.00004 0.00075 0.00079 2.07245 R35 2.06995 0.00005 0.00013 -0.00006 0.00007 2.07001 R36 2.75439 -0.00029 0.00043 -0.00125 -0.00082 2.75357 R37 2.06997 0.00012 0.00025 0.00019 0.00044 2.07040 R38 2.08918 0.00002 0.00033 0.00083 0.00116 2.09035 R39 2.07125 0.00010 -0.00029 0.00035 0.00006 2.07131 R40 2.93127 -0.00003 0.00267 -0.00222 0.00045 2.93172 R41 2.05901 0.00054 -0.00059 0.00080 0.00021 2.05922 R42 2.76245 -0.00018 -0.00004 0.00154 0.00150 2.76395 R43 2.84655 0.00010 -0.00186 0.00114 -0.00069 2.84586 R44 2.71643 0.00230 0.00030 0.00647 0.00678 2.72321 R45 2.07724 -0.00006 -0.00064 0.00018 -0.00046 2.07679 R46 2.52452 0.00014 -0.00006 0.00031 0.00028 2.52479 R47 2.05318 -0.00001 0.00052 -0.00018 0.00033 2.05352 R48 2.05663 0.00018 0.00015 0.00077 0.00092 2.05755 R49 2.55650 0.00232 0.00195 0.00162 0.00357 2.56007 R50 2.29475 -0.00296 0.00093 -0.00157 -0.00065 2.29410 R51 2.85008 0.00051 -0.00264 0.00064 -0.00200 2.84807 R52 2.06929 0.00006 0.00043 -0.00018 0.00025 2.06954 R53 2.06885 -0.00008 0.00008 0.00007 0.00015 2.06901 R54 2.05997 0.00016 -0.00027 0.00055 0.00028 2.06025 A1 1.93397 0.00006 0.00011 -0.00083 -0.00072 1.93326 A2 1.90815 -0.00005 -0.00018 0.00140 0.00122 1.90937 A3 1.90789 0.00016 -0.00065 0.00101 0.00035 1.90824 A4 1.87589 -0.00001 -0.00037 0.00028 -0.00009 1.87581 A5 1.92860 -0.00011 0.00033 -0.00138 -0.00104 1.92755 A6 1.90892 -0.00006 0.00078 -0.00047 0.00031 1.90923 A7 1.91646 -0.00021 -0.00045 -0.00116 -0.00175 1.91471 A8 2.20276 0.00011 0.00063 0.00116 0.00165 2.20441 A9 2.16383 0.00011 0.00027 0.00009 0.00023 2.16406 A10 2.05987 -0.00007 -0.00173 -0.00316 -0.00489 2.05497 A11 2.13823 0.00031 -0.00003 0.00024 0.00021 2.13844 A12 2.08081 -0.00012 -0.00018 0.00002 -0.00016 2.08065 A13 2.05961 -0.00020 0.00019 -0.00043 -0.00024 2.05937 A14 2.09157 0.00011 0.00004 0.00031 0.00034 2.09191 A15 2.21864 -0.00002 0.00006 -0.00058 -0.00050 2.21814 A16 1.97047 -0.00008 -0.00004 0.00042 0.00037 1.97084 A17 2.14612 -0.00018 0.00016 -0.00103 -0.00086 2.14526 A18 1.91126 0.00002 -0.00019 -0.00036 -0.00055 1.91071 A19 2.21313 0.00016 0.00020 0.00119 0.00138 2.21451 A20 2.03973 -0.00010 -0.00007 0.00008 0.00000 2.03973 A21 2.06366 0.00021 -0.00019 0.00134 0.00112 2.06478 A22 2.17259 -0.00011 0.00028 -0.00132 -0.00101 2.17158 A23 2.10022 0.00023 -0.00010 0.00051 0.00040 2.10062 A24 2.10075 -0.00028 0.00056 -0.00208 -0.00151 2.09923 A25 2.08209 0.00005 -0.00045 0.00153 0.00108 2.08317 A26 2.11845 0.00014 -0.00013 0.00041 0.00028 2.11873 A27 2.05917 -0.00007 0.00003 -0.00042 -0.00040 2.05877 A28 2.10415 -0.00007 0.00009 0.00019 0.00028 2.10443 A29 2.00713 -0.00015 -0.00003 -0.00174 -0.00179 2.00534 A30 1.88379 -0.00013 0.00125 -0.00273 -0.00148 1.88232 A31 1.95232 0.00020 -0.00069 0.00200 0.00132 1.95364 A32 1.89970 0.00009 0.00091 -0.00075 0.00016 1.89986 A33 1.86608 0.00000 -0.00117 0.00253 0.00137 1.86745 A34 1.84795 0.00000 -0.00027 0.00087 0.00060 1.84855 A35 1.97894 -0.00023 0.00166 -0.00102 0.00063 1.97957 A36 1.91917 0.00020 -0.00184 0.00241 0.00056 1.91973 A37 1.87042 0.00010 0.00036 0.00141 0.00178 1.87219 A38 1.94274 0.00000 -0.00021 0.00091 0.00070 1.94344 A39 1.89342 -0.00005 0.00087 -0.00338 -0.00251 1.89090 A40 1.85317 0.00000 -0.00093 -0.00038 -0.00131 1.85187 A41 1.85424 0.00024 -0.00027 0.00046 0.00017 1.85441 A42 2.02447 -0.00027 0.00084 -0.00009 0.00080 2.02527 A43 1.87203 -0.00018 -0.00117 -0.00316 -0.00433 1.86770 A44 1.92034 -0.00019 0.00201 0.00192 0.00385 1.92419 A45 1.90245 0.00003 -0.00040 0.00069 0.00029 1.90274 A46 1.88720 0.00036 -0.00109 0.00012 -0.00097 1.88623 A47 1.85384 -0.00009 0.00091 0.00142 0.00233 1.85616 A48 1.96845 -0.00002 -0.00093 -0.00069 -0.00162 1.96684 A49 1.74835 -0.00001 0.00020 -0.00014 0.00004 1.74839 A50 1.90154 -0.00005 -0.00059 -0.00289 -0.00347 1.89807 A51 2.03469 0.00003 0.00012 0.00217 0.00223 2.03692 A52 1.95172 0.00013 0.00034 0.00043 0.00081 1.95253 A53 1.91628 0.00017 0.00006 0.00147 0.00153 1.91782 A54 1.89394 -0.00010 -0.00080 -0.00187 -0.00267 1.89127 A55 1.93917 -0.00003 0.00015 0.00038 0.00052 1.93969 A56 1.86571 0.00007 0.00024 0.00088 0.00112 1.86683 A57 1.91598 -0.00018 -0.00003 -0.00047 -0.00049 1.91549 A58 1.93122 0.00007 0.00037 -0.00036 0.00000 1.93122 A59 1.99656 -0.00010 -0.00016 0.00029 0.00011 1.99667 A60 1.89554 0.00010 0.00003 0.00089 0.00093 1.89647 A61 1.92931 -0.00008 0.00049 -0.00212 -0.00163 1.92768 A62 1.88772 0.00000 -0.00073 0.00141 0.00069 1.88841 A63 1.88978 0.00015 -0.00052 0.00051 0.00000 1.88978 A64 1.85969 -0.00007 0.00095 -0.00101 -0.00007 1.85963 A65 1.95599 0.00001 -0.00038 0.00250 0.00210 1.95809 A66 1.98993 0.00034 0.00051 0.00083 0.00134 1.99128 A67 1.99309 -0.00040 -0.00062 -0.00172 -0.00232 1.99076 A68 1.90075 0.00009 0.00001 0.00082 0.00083 1.90158 A69 2.01949 0.00002 0.00047 0.00060 0.00107 2.02057 A70 1.90478 0.00022 -0.00102 0.00154 0.00052 1.90530 A71 1.87503 -0.00006 0.00002 -0.00047 -0.00045 1.87458 A72 1.88104 -0.00016 0.00030 -0.00155 -0.00125 1.87979 A73 1.87820 -0.00013 0.00024 -0.00116 -0.00093 1.87727 A74 1.94823 0.00057 -0.00023 0.00432 0.00394 1.95217 A75 1.97277 -0.00022 0.00066 -0.00196 -0.00126 1.97152 A76 1.86793 -0.00038 -0.00029 -0.00142 -0.00171 1.86622 A77 1.89226 -0.00001 -0.00125 0.00319 0.00198 1.89424 A78 1.93910 -0.00005 0.00206 -0.00304 -0.00090 1.93821 A79 1.84110 0.00005 -0.00088 -0.00164 -0.00255 1.83855 A80 1.99260 -0.00118 0.00100 0.00178 0.00265 1.99526 A81 1.95071 0.00062 0.00166 -0.00639 -0.00464 1.94606 A82 1.83055 0.00087 0.00040 0.01064 0.01105 1.84160 A83 1.88772 0.00030 -0.00287 0.00299 0.00013 1.88784 A84 1.90621 0.00038 -0.00353 0.00208 -0.00147 1.90474 A85 1.89318 -0.00101 0.00357 -0.01172 -0.00820 1.88498 A86 2.09250 0.00038 -0.00028 0.00462 0.00423 2.09673 A87 2.04928 -0.00042 -0.00030 -0.00169 -0.00196 2.04733 A88 2.14078 0.00003 0.00063 -0.00335 -0.00269 2.13810 A89 2.08800 0.00021 0.00075 0.00267 0.00330 2.09130 A90 2.08678 -0.00024 -0.00069 -0.00194 -0.00256 2.08422 A91 2.10800 0.00003 -0.00026 -0.00040 -0.00060 2.10740 A92 2.02647 0.00493 0.00602 0.00272 0.00874 2.03521 A93 2.15859 0.00100 0.00812 -0.00040 0.00772 2.16630 A94 1.93652 -0.00103 -0.00430 0.00009 -0.00422 1.93231 A95 2.18803 0.00004 -0.00384 0.00038 -0.00347 2.18456 A96 1.91425 -0.00005 -0.00053 0.00040 -0.00013 1.91412 A97 1.92677 -0.00008 -0.00173 0.00121 -0.00053 1.92624 A98 1.90833 0.00026 -0.00075 0.00008 -0.00067 1.90767 A99 1.87453 0.00001 0.00032 0.00100 0.00131 1.87584 A100 1.91777 -0.00014 0.00129 -0.00116 0.00013 1.91790 A101 1.92201 -0.00001 0.00143 -0.00152 -0.00009 1.92192 A102 1.87611 0.00038 -0.00004 -0.00009 -0.00019 1.87592 D1 -0.82103 0.00017 0.00483 -0.00701 -0.00218 -0.82321 D2 2.33781 -0.00025 -0.00416 -0.01272 -0.01688 2.32093 D3 1.24342 0.00016 0.00433 -0.00630 -0.00196 1.24145 D4 -1.88093 -0.00026 -0.00465 -0.01201 -0.01667 -1.89760 D5 -2.95064 0.00016 0.00478 -0.00542 -0.00064 -2.95128 D6 0.20820 -0.00027 -0.00421 -0.01113 -0.01534 0.19285 D7 -3.05828 -0.00027 -0.00554 -0.01216 -0.01769 -3.07597 D8 0.06653 0.00014 0.00324 -0.00660 -0.00338 0.06315 D9 1.09935 0.00006 -0.00170 0.00530 0.00361 1.10295 D10 -2.14650 -0.00003 -0.00198 0.00342 0.00144 -2.14507 D11 3.10627 -0.00004 -0.00062 0.00008 -0.00054 3.10573 D12 0.04651 -0.00015 -0.00163 -0.00250 -0.00411 0.04240 D13 0.06773 0.00005 -0.00032 0.00192 0.00160 0.06933 D14 -2.99203 -0.00006 -0.00134 -0.00066 -0.00197 -2.99400 D15 -3.00192 -0.00002 0.00048 -0.00138 -0.00088 -3.00281 D16 0.08285 0.00005 0.00026 0.00217 0.00243 0.08528 D17 0.04011 -0.00008 0.00020 -0.00314 -0.00293 0.03718 D18 3.12488 -0.00001 -0.00002 0.00041 0.00038 3.12527 D19 -0.16133 -0.00002 0.00073 -0.00208 -0.00137 -0.16270 D20 3.14030 -0.00003 -0.00035 -0.00096 -0.00132 3.13898 D21 2.90945 0.00008 0.00161 0.00011 0.00168 2.91113 D22 -0.07211 0.00006 0.00053 0.00124 0.00174 -0.07037 D23 2.93587 -0.00011 -0.00033 -0.00174 -0.00206 2.93381 D24 -0.12868 -0.00021 -0.00129 -0.00417 -0.00542 -0.13410 D25 0.13628 0.00001 -0.00097 0.00329 0.00234 0.13863 D26 -2.88244 0.00000 -0.00109 0.00255 0.00149 -2.88094 D27 3.08916 0.00001 0.00027 0.00177 0.00205 3.09121 D28 0.07044 0.00000 0.00015 0.00103 0.00120 0.07164 D29 2.34577 0.00006 0.00098 0.00499 0.00595 2.35172 D30 -1.85568 -0.00007 0.00032 0.00197 0.00227 -1.85341 D31 0.22154 0.00007 0.00042 0.00209 0.00253 0.22408 D32 -0.62806 0.00009 -0.00014 0.00644 0.00627 -0.62178 D33 1.45368 -0.00005 -0.00081 0.00342 0.00260 1.45628 D34 -2.75228 0.00010 -0.00071 0.00354 0.00286 -2.74942 D35 -0.02403 -0.00007 0.00082 -0.00451 -0.00369 -0.02772 D36 3.13538 -0.00004 0.00034 -0.00240 -0.00207 3.13331 D37 2.98620 -0.00004 0.00091 -0.00350 -0.00261 2.98358 D38 -0.13758 0.00000 0.00043 -0.00140 -0.00099 -0.13857 D39 0.00255 -0.00017 0.00083 -0.01036 -0.00952 -0.00698 D40 2.12666 -0.00025 0.00293 -0.01453 -0.01161 2.11505 D41 -2.13045 -0.00021 0.00298 -0.01402 -0.01105 -2.14149 D42 -3.00602 -0.00018 0.00073 -0.01129 -0.01054 -3.01656 D43 -0.88190 -0.00027 0.00283 -0.01546 -0.01262 -0.89453 D44 1.14417 -0.00022 0.00288 -0.01495 -0.01206 1.13211 D45 -0.06221 0.00008 -0.00045 0.00451 0.00405 -0.05815 D46 3.13765 0.00001 -0.00022 0.00090 0.00068 3.13833 D47 3.06176 0.00004 0.00004 0.00240 0.00242 3.06418 D48 -0.02157 -0.00003 0.00027 -0.00122 -0.00096 -0.02252 D49 0.51805 -0.00008 -0.00165 0.01108 0.00941 0.52746 D50 -1.66940 -0.00006 -0.00118 0.00875 0.00756 -1.66184 D51 2.60682 -0.00021 0.00066 0.00720 0.00785 2.61468 D52 -1.59742 0.00012 -0.00395 0.01637 0.01241 -1.58500 D53 2.49832 0.00014 -0.00348 0.01404 0.01057 2.50889 D54 0.49136 -0.00002 -0.00164 0.01249 0.01086 0.50222 D55 2.69688 0.00007 -0.00348 0.01444 0.01095 2.70783 D56 0.50943 0.00010 -0.00301 0.01211 0.00910 0.51853 D57 -1.49753 -0.00006 -0.00117 0.01057 0.00939 -1.48814 D58 -1.07081 0.00003 0.00244 -0.00386 -0.00140 -1.07221 D59 1.06908 -0.00020 0.00535 -0.00108 0.00424 1.07332 D60 -3.10348 -0.00005 0.00360 -0.00336 0.00025 -3.10323 D61 1.10395 0.00010 0.00109 -0.00071 0.00039 1.10434 D62 -3.03934 -0.00013 0.00401 0.00207 0.00603 -3.03331 D63 -0.92872 0.00003 0.00226 -0.00022 0.00204 -0.92668 D64 3.13678 0.00007 0.00037 -0.00269 -0.00231 3.13447 D65 -1.00651 -0.00016 0.00328 0.00009 0.00333 -1.00318 D66 1.10411 0.00000 0.00153 -0.00220 -0.00066 1.10345 D67 1.19029 0.00002 0.00009 0.00798 0.00805 1.19834 D68 -2.79487 -0.00021 -0.00069 0.00868 0.00798 -2.78689 D69 -1.01771 0.00018 -0.00054 0.00683 0.00629 -1.01142 D70 1.28032 -0.00006 -0.00132 0.00752 0.00622 1.28654 D71 -3.07501 0.00024 -0.00091 0.01062 0.00970 -3.06531 D72 -0.77698 0.00001 -0.00169 0.01132 0.00963 -0.76735 D73 1.06192 -0.00012 -0.00177 -0.00526 -0.00703 1.05489 D74 -1.06310 -0.00002 -0.00087 -0.00366 -0.00452 -1.06763 D75 2.99156 -0.00018 -0.00091 -0.00345 -0.00436 2.98720 D76 -1.14247 0.00016 -0.00386 -0.00667 -0.01057 -1.15304 D77 3.01569 0.00026 -0.00296 -0.00507 -0.00806 3.00763 D78 0.78717 0.00011 -0.00300 -0.00486 -0.00790 0.77927 D79 3.07405 -0.00019 -0.00347 -0.00836 -0.01183 3.06222 D80 0.94903 -0.00009 -0.00257 -0.00676 -0.00933 0.93970 D81 -1.27949 -0.00024 -0.00260 -0.00655 -0.00916 -1.28865 D82 -2.80109 -0.00006 0.00355 0.00740 0.01100 -2.79010 D83 0.31015 0.00007 -0.00342 0.01993 0.01653 0.32668 D84 -0.69640 -0.00008 0.00531 0.00945 0.01482 -0.68158 D85 2.41485 0.00006 -0.00167 0.02198 0.02036 2.43520 D86 1.37963 0.00007 0.00534 0.01146 0.01681 1.39644 D87 -1.79232 0.00020 -0.00163 0.02400 0.02234 -1.76997 D88 1.03178 0.00007 0.00057 0.00565 0.00621 1.03799 D89 3.06520 0.00018 0.00044 0.00646 0.00689 3.07209 D90 -1.09103 0.00019 0.00046 0.00501 0.00545 -1.08558 D91 3.08564 -0.00009 0.00074 0.00510 0.00586 3.09150 D92 -1.16412 0.00003 0.00061 0.00590 0.00653 -1.15759 D93 0.96283 0.00003 0.00063 0.00446 0.00509 0.96792 D94 -0.92296 0.00001 0.00068 0.00598 0.00664 -0.91632 D95 1.11046 0.00012 0.00055 0.00678 0.00731 1.11777 D96 -3.04577 0.00013 0.00057 0.00533 0.00588 -3.03989 D97 1.83445 -0.00006 0.00108 -0.00625 -0.00517 1.82928 D98 -2.31005 0.00019 -0.00025 -0.00024 -0.00050 -2.31056 D99 -0.29075 -0.00010 -0.00114 -0.00418 -0.00532 -0.29607 D100 -0.15556 0.00004 -0.00017 -0.00877 -0.00891 -0.16447 D101 1.98312 0.00029 -0.00150 -0.00275 -0.00425 1.97887 D102 -2.28076 0.00000 -0.00238 -0.00669 -0.00907 -2.28983 D103 -2.35931 -0.00003 0.00026 -0.00695 -0.00667 -2.36599 D104 -0.22063 0.00023 -0.00107 -0.00094 -0.00201 -0.22264 D105 1.79867 -0.00007 -0.00196 -0.00488 -0.00683 1.79185 D106 -0.87019 0.00012 -0.00039 0.00078 0.00040 -0.86979 D107 1.24015 0.00012 -0.00140 0.00344 0.00204 1.24219 D108 -3.00865 0.00005 0.00003 0.00155 0.00159 -3.00706 D109 -2.99318 0.00004 -0.00055 -0.00099 -0.00154 -2.99473 D110 -0.88284 0.00004 -0.00156 0.00166 0.00010 -0.88275 D111 1.15155 -0.00002 -0.00012 -0.00023 -0.00035 1.15119 D112 1.23489 0.00003 -0.00105 -0.00157 -0.00262 1.23227 D113 -2.93796 0.00002 -0.00206 0.00109 -0.00098 -2.93893 D114 -0.90356 -0.00004 -0.00062 -0.00080 -0.00143 -0.90499 D115 0.89068 -0.00005 0.00008 -0.00616 -0.00609 0.88458 D116 -1.40576 -0.00018 0.00029 -0.00815 -0.00787 -1.41363 D117 -1.22399 -0.00010 0.00067 -0.00852 -0.00786 -1.23184 D118 2.76276 -0.00024 0.00088 -0.01051 -0.00963 2.75313 D119 3.05047 -0.00010 0.00020 -0.00834 -0.00814 3.04233 D120 0.75403 -0.00024 0.00041 -0.01032 -0.00991 0.74412 D121 3.03483 -0.00015 -0.00321 -0.00763 -0.01083 3.02400 D122 -1.13501 -0.00015 -0.00284 -0.00720 -0.01004 -1.14505 D123 0.98559 -0.00013 -0.00299 -0.00711 -0.01010 0.97550 D124 -0.96846 -0.00018 -0.00387 -0.00483 -0.00870 -0.97716 D125 1.14488 -0.00018 -0.00351 -0.00440 -0.00791 1.13697 D126 -3.01770 -0.00017 -0.00365 -0.00431 -0.00797 -3.02567 D127 -0.59318 0.00018 0.00106 0.02026 0.02133 -0.57185 D128 -2.74274 0.00019 0.00286 0.01998 0.02282 -2.71992 D129 1.49264 0.00056 -0.00244 0.03090 0.02848 1.52112 D130 -2.77732 0.00007 0.00127 0.01749 0.01879 -2.75853 D131 1.35630 0.00009 0.00306 0.01721 0.02028 1.37658 D132 -0.69150 0.00046 -0.00223 0.02814 0.02593 -0.66557 D133 1.49037 0.00005 0.00193 0.01929 0.02119 1.51156 D134 -0.65919 0.00006 0.00372 0.01901 0.02268 -0.63651 D135 -2.70699 0.00043 -0.00157 0.02993 0.02834 -2.67865 D136 0.26899 0.00021 0.00147 0.00524 0.00668 0.27567 D137 -1.86194 -0.00022 0.00069 0.00268 0.00348 -1.85845 D138 2.37431 -0.00021 0.00164 0.00139 0.00306 2.37736 D139 0.76137 -0.00005 0.00131 -0.01744 -0.01621 0.74516 D140 -2.41706 -0.00037 0.00280 -0.02971 -0.02695 -2.44401 D141 2.94470 0.00015 0.00199 -0.02221 -0.02029 2.92441 D142 -0.23373 -0.00017 0.00348 -0.03447 -0.03103 -0.26476 D143 -1.28130 -0.00067 0.00253 -0.03336 -0.03081 -1.31212 D144 1.82346 -0.00100 0.00402 -0.04563 -0.04155 1.78190 D145 -1.30451 -0.00085 -0.03358 -0.02863 -0.06228 -1.36679 D146 2.77072 0.00001 -0.03393 -0.02863 -0.06252 2.70820 D147 0.70521 -0.00005 -0.03007 -0.02630 -0.05635 0.64886 D148 -0.06623 -0.00033 -0.00494 0.00117 -0.00376 -0.06999 D149 3.10609 -0.00046 0.00211 -0.01149 -0.00934 3.09676 D150 3.11421 0.00002 -0.00650 0.01405 0.00753 3.12173 D151 0.00334 -0.00011 0.00056 0.00139 0.00195 0.00529 D152 -0.05111 0.00058 -0.01773 0.00938 -0.00835 -0.05946 D153 3.10046 0.00010 -0.01466 0.00188 -0.01278 3.08767 D154 -1.10309 0.00024 0.00126 -0.00408 -0.00283 -1.10591 D155 0.95909 0.00017 0.00027 -0.00189 -0.00162 0.95748 D156 3.07615 0.00028 0.00047 -0.00296 -0.00249 3.07366 D157 2.04869 -0.00025 0.00433 -0.01173 -0.00739 2.04129 D158 -2.17232 -0.00032 0.00335 -0.00953 -0.00619 -2.17850 D159 -0.05526 -0.00022 0.00354 -0.01060 -0.00706 -0.06232 Item Value Threshold Converged? Maximum Force 0.004934 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.208638 0.001800 NO RMS Displacement 0.030755 0.001200 NO Predicted change in Energy=-2.522082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380994 0.067842 -0.252998 2 6 0 0.150199 -0.059027 1.232660 3 8 0 1.332975 0.134831 1.903253 4 6 0 1.327515 -0.024990 3.287396 5 6 0 1.041036 -1.240710 3.898455 6 6 0 1.092912 -1.348046 5.278986 7 6 0 1.600258 -0.348491 6.093302 8 6 0 1.914069 0.874964 5.476767 9 6 0 1.744296 1.035562 4.098746 10 1 0 1.982773 1.980230 3.619203 11 1 0 2.308387 1.699815 6.064861 12 6 0 1.928662 -0.691862 7.533881 13 6 0 1.638151 -2.169929 7.939336 14 6 0 1.788760 -3.179183 6.756771 15 6 0 0.739619 -2.757039 5.687691 16 6 0 -0.674987 -2.861825 6.309745 17 1 0 -1.426668 -2.519131 5.587382 18 1 0 -0.885900 -3.921085 6.513833 19 6 0 -0.776694 -2.029735 7.600316 20 7 0 0.305827 -2.268970 8.563257 21 6 0 0.119773 -3.459423 9.382659 22 1 0 -0.844455 -3.389454 9.898150 23 1 0 0.136075 -4.423615 8.840750 24 1 0 0.904478 -3.496385 10.147047 25 1 0 -0.768883 -0.966017 7.333515 26 1 0 -1.731504 -2.218320 8.102994 27 6 0 0.820646 -3.472705 4.306524 28 6 0 2.106644 -4.330494 4.175218 29 6 0 3.300846 -3.773437 4.904263 30 6 0 3.161311 -3.270811 6.134288 31 1 0 4.024681 -2.903578 6.686772 32 1 0 4.264963 -3.842960 4.407770 33 8 0 2.473252 -4.524891 2.795197 34 6 0 1.773119 -5.458502 2.107098 35 8 0 0.915508 -6.164461 2.596878 36 6 0 2.212356 -5.499231 0.665963 37 1 0 1.990299 -4.540401 0.185657 38 1 0 3.293950 -5.656568 0.601590 39 1 0 1.685227 -6.302794 0.151147 40 1 0 1.850533 -5.311185 4.599983 41 1 0 -0.041525 -4.108165 4.105821 42 8 0 0.778628 -2.428824 3.282906 43 1 0 1.523295 -4.174501 7.146775 44 1 0 2.360320 -2.441654 8.719171 45 1 0 2.994745 -0.482522 7.695240 46 1 0 1.386326 -0.052894 8.241199 47 8 0 -0.899530 -0.296174 1.773581 48 1 0 0.971175 0.960883 -0.479020 49 1 0 0.947837 -0.799945 -0.608697 50 1 0 -0.580480 0.107038 -0.765618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508822 0.000000 3 O 2.358002 1.373402 0.000000 4 C 3.665912 2.368369 1.393350 0.000000 5 C 4.402559 3.049004 2.440937 1.390481 0.000000 6 C 5.754512 4.350061 3.694879 2.402487 1.385669 7 C 6.475760 5.080580 4.226293 2.837631 2.434366 8 C 5.985982 4.689992 3.695331 2.438710 2.780168 9 C 4.661840 3.457415 2.408462 1.398844 2.390837 10 H 4.606177 3.634898 2.602349 2.135501 3.367388 11 H 6.803935 5.576869 4.551878 3.413411 3.866029 12 C 7.975457 6.577902 5.722084 4.340361 3.782253 13 C 8.585011 7.186753 6.468335 5.132037 4.189119 14 C 7.852506 6.552562 5.894665 4.711502 3.533659 15 C 6.587894 5.241563 4.799683 3.683902 2.364630 16 C 7.264134 5.857764 5.694649 4.603503 3.374473 17 H 6.638532 5.244256 5.313375 4.369920 3.252138 18 H 7.956541 6.624181 6.529265 5.521653 4.211614 19 C 8.210641 6.729775 6.449231 5.200767 4.198867 20 N 9.121003 7.658049 7.154646 5.823573 4.833036 21 C 10.264293 8.830974 8.386420 7.099732 5.987312 22 H 10.793536 9.336584 9.004453 7.729110 6.645940 23 H 10.145414 8.771138 8.386947 7.183814 5.947783 24 H 11.006302 9.583875 9.018286 7.699634 6.644669 25 H 7.742497 6.236006 5.925995 4.653117 3.892416 26 H 8.916938 7.443443 7.305145 6.112142 5.130385 27 C 5.789474 4.642342 4.364919 3.630741 2.279670 28 C 6.475518 5.543623 5.069469 4.464598 3.280074 29 C 7.062457 6.099515 5.305953 4.534220 3.540211 30 C 7.724908 6.588499 5.730871 4.690731 3.689963 31 H 8.382494 7.269829 6.273697 5.207373 4.409306 32 H 7.218195 6.428900 5.540034 4.945779 4.174303 33 O 5.895950 5.270867 4.879427 4.669484 3.748902 34 C 6.168350 5.705510 5.614326 5.578057 4.640547 35 O 6.873798 6.302628 6.351100 6.191903 5.094426 36 C 5.932173 5.845466 5.834969 6.133692 5.473208 37 H 4.900835 4.956299 5.023944 5.518062 5.057067 38 H 6.479545 6.450883 6.251404 6.541795 5.953548 39 H 6.515317 6.520016 6.681090 7.026723 6.331034 40 H 7.392219 6.466465 6.099124 5.471772 4.209061 41 H 6.051186 4.968634 4.974291 4.383652 3.072009 42 O 4.346731 3.195993 2.963625 2.465708 1.363589 43 H 8.605752 7.334799 6.789779 5.670236 4.403554 44 H 9.524448 8.161457 7.358699 6.034163 5.140241 45 H 8.385051 7.073593 6.057204 4.734773 4.336750 46 H 8.554336 7.116717 6.340951 4.954231 4.515480 47 O 2.424720 1.204477 2.277423 2.706457 3.028702 48 H 1.094040 2.155010 2.547250 3.909580 4.900427 49 H 1.095849 2.139108 2.707772 3.990520 4.529611 50 H 1.090297 2.134147 3.284045 4.481607 5.118527 6 7 8 9 10 6 C 0.000000 7 C 1.385504 0.000000 8 C 2.378065 1.405502 0.000000 9 C 2.738404 2.431996 1.397697 0.000000 10 H 3.824154 3.419126 2.162609 1.085923 0.000000 11 H 3.374083 2.167444 1.087070 2.150591 2.483123 12 C 2.492711 1.516912 2.585899 3.849434 4.740011 13 C 2.837295 2.593630 3.925780 5.003656 6.000511 14 C 2.453797 2.913510 4.253261 4.983087 6.041649 15 C 1.509012 2.589657 3.822993 4.232960 5.316558 16 C 2.545478 3.397121 4.621758 5.092256 6.143956 17 H 2.795502 3.758978 4.763679 4.990681 5.978483 18 H 3.472905 4.372785 5.649550 6.108921 7.171727 19 C 3.057565 3.278349 4.492988 5.292677 6.288381 20 N 3.500578 3.385923 4.690116 5.737682 6.731383 21 C 4.716465 4.763360 6.104293 7.124865 8.141131 22 H 5.409012 5.449857 6.733746 7.740509 8.732233 23 H 4.802169 5.128249 6.523234 7.407807 8.466645 24 H 5.324367 5.179401 6.476070 7.604327 8.588875 25 H 2.798806 2.744503 3.746326 4.559180 5.481614 26 H 4.087753 4.316916 5.454876 6.221168 7.178304 27 C 2.352443 3.682537 4.633279 4.606601 5.617602 28 C 3.337806 4.448799 5.369163 5.378819 6.336381 29 C 3.301198 4.004506 4.884521 5.118415 6.040975 30 C 2.950735 3.313385 4.378972 4.969529 5.940374 31 H 3.605109 3.571904 4.494016 5.235920 6.118084 32 H 4.128622 4.706695 5.378500 5.499930 6.303948 33 O 4.262263 5.392766 6.054910 5.757539 6.575420 34 C 5.236353 6.483202 7.175467 6.792669 7.593757 35 O 5.515707 6.820510 7.671009 7.401542 8.277692 36 C 6.305987 7.507383 7.991445 7.396391 8.044668 37 H 6.077699 7.254275 7.571515 6.816461 7.369391 38 H 6.729484 7.823245 8.266337 7.708185 8.315398 39 H 7.155075 8.412499 8.940627 8.332976 8.984677 40 H 4.091638 5.188542 6.248298 6.367395 7.358271 41 H 3.206481 4.558583 5.525886 5.444918 6.434526 42 O 2.291547 3.591822 4.125200 3.687829 4.582883 43 H 3.415071 3.969141 5.332797 6.040205 7.108839 44 H 3.825856 3.442995 4.659643 5.815397 6.760567 45 H 3.194430 2.128089 2.816425 4.099143 4.868605 46 H 3.246262 2.178671 2.963363 4.298000 5.084505 47 O 4.167028 4.991159 4.795987 3.764270 4.110475 48 H 6.204886 6.730945 6.030575 4.643192 4.342560 49 H 5.914919 6.748796 6.385280 5.115022 5.164843 50 H 6.438536 7.211651 6.766081 5.470720 5.413480 11 12 13 14 15 11 H 0.000000 12 C 2.832372 0.000000 13 C 4.351757 1.559959 0.000000 14 C 4.955136 2.609644 1.561966 0.000000 15 C 4.739920 3.014499 2.494387 1.556225 0.000000 16 C 5.456102 3.603642 2.912884 2.524004 1.548883 17 H 5.654921 4.287891 3.879014 3.484554 2.181619 18 H 6.480707 4.403423 3.386656 2.786259 2.163290 19 C 5.077883 3.018819 2.442553 2.935021 2.546824 20 N 5.099361 2.486057 1.474508 2.508181 2.948774 21 C 6.512722 3.788067 2.459969 3.123994 3.811868 22 H 7.108809 4.533977 3.389325 4.104423 4.542819 23 H 7.065472 4.341343 2.854449 2.936485 3.617116 24 H 6.755420 3.967737 2.678012 3.518031 4.523237 25 H 4.264474 2.718834 2.758666 3.431075 2.862180 26 H 5.985523 4.006342 3.373974 3.889451 3.497192 27 C 5.662163 4.401888 3.944980 2.650870 1.557679 28 C 6.322664 4.954991 4.365330 2.844465 2.575284 29 C 5.682293 4.277135 3.814113 2.464006 2.864735 30 C 5.043751 3.182650 2.605792 1.509893 2.515552 31 H 4.952137 3.162685 2.793328 2.253930 3.436753 32 H 6.107085 5.016003 4.708623 3.477066 3.904545 33 O 7.033125 6.119135 5.718864 4.239520 3.807532 34 C 8.197067 7.224612 6.696860 5.178320 4.602897 35 O 8.707115 7.439746 6.709721 5.194146 4.603757 36 C 8.999089 8.388062 8.019721 6.531463 5.908158 37 H 8.579424 8.295267 8.115583 6.713648 5.917513 38 H 9.216020 8.635332 8.291009 6.803623 6.387510 39 H 9.970060 9.276130 8.816954 7.307663 6.642279 40 H 7.177020 5.472843 4.589540 3.033312 2.990134 41 H 6.564492 5.225358 4.612365 3.352684 2.222170 42 O 5.208176 4.733963 4.742167 3.694746 2.427393 43 H 6.024491 3.527456 2.158623 1.101468 2.179971 44 H 4.919331 2.157084 1.097043 2.172934 3.451958 45 H 2.809238 1.098359 2.178823 3.099533 3.780116 46 H 2.942556 1.096680 2.153224 3.484130 3.775055 47 O 5.717499 6.429331 6.925845 6.353805 4.905398 48 H 6.719862 8.237411 9.006418 8.376471 7.204505 49 H 7.255086 8.202151 8.684599 7.785759 6.596823 50 H 7.585377 8.707222 9.267315 8.543938 7.182673 16 17 18 19 20 16 C 0.000000 17 H 1.097393 0.000000 18 H 1.099167 1.765281 0.000000 19 C 1.538925 2.171147 2.183936 0.000000 20 N 2.528199 3.452528 2.889608 1.468448 0.000000 21 C 3.229793 4.204730 3.074845 2.454466 1.457125 22 H 3.630945 4.436119 3.426069 2.670855 2.088198 23 H 3.082694 4.080886 2.590659 2.846486 2.179062 24 H 4.197888 5.213426 4.072600 3.385740 2.091249 25 H 2.156619 2.427720 3.068875 1.096695 2.089247 26 H 2.178547 2.551806 2.477880 1.095405 2.089288 27 C 2.573516 2.756868 2.825872 3.934809 4.453514 28 C 3.801403 4.214207 3.819954 5.033729 5.171818 29 C 4.314355 4.938555 4.487912 5.189945 4.962036 30 C 3.862024 4.681205 4.116651 4.381482 3.880382 31 H 4.714952 5.574376 5.017871 4.965014 4.213526 32 H 5.383608 5.961432 5.565338 6.236861 5.951494 33 O 5.002923 5.198918 5.047448 6.314833 6.561816 34 C 5.513456 5.566949 5.371530 6.959413 7.349017 35 O 5.217514 5.264725 4.860076 6.707749 7.151520 36 C 6.866218 6.807633 6.803479 8.310059 8.742809 37 H 6.886641 6.703718 6.978673 8.302823 8.842004 38 H 7.493069 7.548899 7.445647 8.871653 9.153843 39 H 7.439033 7.317968 7.264090 8.933656 9.430699 40 H 3.911637 4.417077 3.617079 5.164517 5.229601 41 H 2.609965 2.576563 2.558611 4.131809 4.834463 42 O 3.385593 3.190940 3.928916 4.606336 5.303885 43 H 2.693730 3.724814 2.503808 3.177368 2.668276 44 H 3.898072 4.914812 4.194064 3.355945 2.067624 45 H 4.587767 5.304690 5.317785 4.077576 3.342923 46 H 3.983668 4.586720 4.807255 2.999547 2.486402 47 O 5.216299 4.445728 5.967424 6.080393 7.172483 48 H 7.963057 7.393334 8.728249 8.790593 9.624833 49 H 7.399307 6.854580 7.989652 8.477871 9.311012 50 H 7.673580 6.926283 8.325230 8.636733 9.667412 21 22 23 24 25 21 C 0.000000 22 H 1.095610 0.000000 23 H 1.106163 1.774548 0.000000 24 H 1.096092 1.769788 1.776685 0.000000 25 H 3.347502 3.529321 3.878878 4.137495 0.000000 26 H 2.570040 2.319697 2.982526 3.572115 1.756986 27 C 5.124309 5.834875 4.683169 5.841172 4.239429 28 C 5.641264 6.507418 5.065472 6.148470 5.437205 29 C 5.502169 6.501528 5.092587 5.771145 5.508681 30 C 4.454036 5.497898 4.219709 4.609382 4.711331 31 H 4.777560 5.852991 4.698020 4.696870 5.210631 32 H 6.486850 7.513727 6.085737 6.659751 6.494335 33 O 7.075927 7.921384 6.482389 7.587396 6.616143 34 C 7.724225 8.475443 7.006638 8.321371 7.345721 35 O 7.348282 8.006666 6.528706 8.007733 7.231647 36 C 9.193504 9.951308 8.502650 9.778185 8.596166 37 H 9.447339 10.182977 8.852255 10.074635 8.454654 38 H 9.592185 10.425556 8.909327 10.074309 9.155691 39 H 9.785511 10.482886 9.024433 10.411701 9.278483 40 H 5.412813 6.247126 4.659534 5.912566 5.763161 41 H 5.319014 5.891716 4.748748 6.145373 4.562910 42 O 6.221190 6.878856 5.939840 6.947802 4.576246 43 H 2.735029 3.713839 2.203631 3.137579 3.947571 44 H 2.548749 3.543853 2.981647 2.295814 3.726856 45 H 4.469316 5.295519 5.001640 4.411796 3.811759 46 H 3.809399 4.342177 4.585389 3.965106 2.510500 47 O 8.303204 8.693678 8.249433 9.143891 5.601663 48 H 10.840512 11.397702 10.795756 11.523237 8.232645 49 H 10.372353 10.968669 10.152931 11.088674 8.127327 50 H 10.779495 11.225465 10.645308 11.587753 8.172080 26 27 28 29 30 26 H 0.000000 27 C 4.743430 0.000000 28 C 5.883883 1.551397 0.000000 29 C 6.162370 2.568875 1.505966 0.000000 30 C 5.378027 2.976608 2.464387 1.336063 0.000000 31 H 5.967322 4.031789 3.467399 2.111381 1.088810 32 H 7.228537 3.465640 2.224884 1.086674 2.127503 33 O 7.153527 2.474330 1.441059 2.386997 3.632585 34 C 7.663676 3.112566 2.379236 3.605208 4.788667 35 O 7.272964 3.190209 2.696924 4.090337 5.092161 36 C 9.034813 4.392876 3.700270 4.703867 5.980715 37 H 9.051414 4.414704 3.996773 4.956915 6.194299 38 H 9.661666 4.961152 3.992366 4.696724 6.026622 39 H 9.570206 5.101379 4.501190 5.621386 6.868022 40 H 5.887944 2.127626 1.098988 2.135571 2.869731 41 H 4.733385 1.089693 2.160759 3.452679 3.882525 42 O 5.438595 1.462617 2.485196 3.286087 3.810053 43 H 3.915956 3.008863 3.032290 2.889533 2.127176 44 H 4.143980 4.785928 4.927430 4.148705 2.830319 45 H 5.051404 5.015106 5.290194 4.325895 3.199823 46 H 3.798556 5.243736 5.945495 5.351913 4.236111 47 O 6.666956 4.411934 5.575005 6.287741 6.659930 48 H 9.542681 6.525397 7.137920 7.537963 8.151060 49 H 9.224110 5.596358 6.057512 6.691116 7.514819 50 H 9.240369 6.364302 7.164090 7.891155 8.545149 31 32 33 34 35 31 H 0.000000 32 H 2.476696 0.000000 33 O 4.492209 2.505125 0.000000 34 C 5.707064 3.756641 1.354731 0.000000 35 O 6.085026 4.459545 2.270261 1.213985 0.000000 36 C 6.802358 4.577942 2.356065 1.507136 2.419252 37 H 7.005883 4.846314 2.653899 2.140563 3.099473 38 H 6.718806 4.326551 2.601182 2.149119 3.145810 39 H 7.729302 5.551996 3.282213 2.132205 2.567724 40 H 3.857224 2.832332 2.064774 2.498434 2.369553 41 H 4.964511 4.325199 2.866269 3.018482 2.724183 42 O 4.727426 3.926784 2.739180 3.398600 3.800572 43 H 2.843199 3.889578 4.467821 5.206670 5.003090 44 H 2.667230 4.917266 6.280613 7.291480 7.309531 45 H 2.817674 4.869646 6.373627 7.581561 7.912075 46 H 4.183726 6.111164 7.130155 8.185194 8.332543 47 O 7.428718 6.796369 5.504671 5.822707 6.197497 48 H 8.695202 7.603069 6.562808 6.967039 7.761107 49 H 8.192442 6.740045 5.271490 5.455162 6.249383 50 H 9.263338 8.114477 6.592378 6.690826 7.271592 36 37 38 39 40 36 C 0.000000 37 H 1.095152 0.000000 38 H 1.094872 1.765881 0.000000 39 H 1.090235 1.788934 1.791228 0.000000 40 H 3.955097 4.483293 4.264961 4.561004 0.000000 41 H 4.341391 4.436532 5.079624 4.841231 2.295940 42 O 4.281515 3.939525 4.892303 5.063347 3.345397 43 H 6.650613 6.986354 6.940547 7.314005 2.808075 44 H 8.615384 8.795596 8.780800 9.422058 5.045968 45 H 8.671230 8.594715 8.785222 9.617886 5.848574 46 H 9.366383 9.240902 9.664565 10.227391 6.412766 47 O 6.162991 5.374577 6.905987 6.737414 6.379791 48 H 6.677170 5.634230 7.096031 7.325844 8.118398 49 H 5.030613 3.963426 5.527733 5.603789 6.949568 50 H 6.424921 5.395602 7.078108 6.860016 8.003539 41 42 43 44 45 41 H 0.000000 42 O 2.042064 0.000000 43 H 3.420595 4.304812 0.000000 44 H 5.461604 5.661704 2.485115 0.000000 45 H 5.937015 5.307349 4.012067 2.299810 0.000000 46 H 5.965344 5.531637 4.266634 2.623603 1.752046 47 O 4.550471 3.105233 7.055687 7.966864 7.089862 48 H 6.909528 5.067473 9.210307 9.905236 8.543815 49 H 5.843786 4.222139 8.477389 9.575982 8.558385 50 H 6.464466 4.966721 9.239232 10.252090 9.204126 46 47 48 49 50 46 H 0.000000 47 O 6.863994 0.000000 48 H 8.788761 3.186524 0.000000 49 H 8.892188 3.056435 1.765751 0.000000 50 H 9.220448 2.590733 1.794108 1.784095 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.831081 -2.334110 -0.545206 2 6 0 -3.336648 -2.276894 -0.745054 3 8 0 -2.705810 -2.281129 0.474888 4 6 0 -1.318575 -2.151405 0.488156 5 6 0 -0.669622 -1.013637 0.021485 6 6 0 0.711037 -0.925878 0.099950 7 6 0 1.485311 -1.840965 0.794741 8 6 0 0.829899 -2.981632 1.289461 9 6 0 -0.546129 -3.141842 1.103888 10 1 0 -1.055576 -4.023166 1.481991 11 1 0 1.385722 -3.739265 1.836063 12 6 0 2.923735 -1.475059 1.107906 13 6 0 3.373823 -0.075458 0.586360 14 6 0 2.212625 0.967479 0.526037 15 6 0 1.164499 0.394987 -0.471721 16 6 0 1.829927 0.247210 -1.862550 17 1 0 1.121553 -0.203465 -2.569213 18 1 0 2.066144 1.251456 -2.241839 19 6 0 3.101997 -0.614976 -1.780303 20 7 0 4.038576 -0.215031 -0.722379 21 6 0 4.892169 0.910761 -1.079006 22 1 0 5.433670 0.668925 -2.000230 23 1 0 4.373964 1.874177 -1.242991 24 1 0 5.634033 1.064919 -0.286990 25 1 0 2.808925 -1.656709 -1.602423 26 1 0 3.636798 -0.600185 -2.736170 27 6 0 -0.200369 1.140708 -0.557735 28 6 0 -0.347913 2.205796 0.560591 29 6 0 0.332042 1.844449 1.854818 30 6 0 1.552840 1.301713 1.842376 31 1 0 2.070690 1.074961 2.772925 32 1 0 -0.190483 2.085458 2.776633 33 8 0 -1.732821 2.486061 0.843666 34 6 0 -2.376977 3.301149 -0.025811 35 8 0 -1.845137 3.842450 -0.973386 36 6 0 -3.828862 3.443439 0.352662 37 1 0 -4.325994 2.470376 0.279407 38 1 0 -3.920840 3.782447 1.389657 39 1 0 -4.308113 4.156236 -0.318793 40 1 0 0.108199 3.120702 0.157251 41 1 0 -0.360115 1.625159 -1.520656 42 8 0 -1.247764 0.124785 -0.457180 43 1 0 2.634636 1.895892 0.109878 44 1 0 4.138737 0.299180 1.277777 45 1 0 3.048731 -1.504386 2.198735 46 1 0 3.630588 -2.210058 0.704368 47 8 0 -2.759668 -2.231024 -1.801347 48 1 0 -5.096173 -3.110063 0.179051 49 1 0 -5.181641 -1.376305 -0.144453 50 1 0 -5.316261 -2.525215 -1.502716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2554736 0.1786597 0.1273930 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2675.3442589123 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.10D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002809 0.000458 -0.004009 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) = -1244.94136668 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054266 -0.000176162 -0.000067804 2 6 -0.000511030 0.000663600 -0.000511591 3 8 0.000164104 0.000007239 0.000199125 4 6 0.000183759 -0.000396546 0.000305141 5 6 0.000162820 0.000600205 -0.000106408 6 6 0.000751011 -0.000116236 0.000425143 7 6 0.000080347 -0.000321815 -0.000100790 8 6 -0.000344488 0.000252075 -0.000479253 9 6 0.000097689 0.000159291 0.000439268 10 1 0.000015938 0.000007238 0.000011216 11 1 0.000007002 -0.000041014 0.000022362 12 6 -0.000171205 -0.000272246 -0.000087076 13 6 -0.000041444 0.000771222 0.000864859 14 6 -0.000463120 -0.000851547 -0.000947625 15 6 0.000241802 0.000009378 0.000583956 16 6 -0.000118682 -0.000410590 -0.000599940 17 1 0.000050166 0.000056928 0.000081104 18 1 -0.000092645 0.000061453 0.000114140 19 6 0.000068400 0.000156003 0.000156373 20 7 0.000087337 -0.000197932 -0.000159982 21 6 -0.000098387 -0.000008718 -0.000120442 22 1 0.000060008 0.000044825 0.000101416 23 1 -0.000119980 0.000294160 0.000054938 24 1 0.000093426 -0.000166561 0.000017782 25 1 -0.000157090 0.000005644 0.000114402 26 1 -0.000017698 -0.000042217 -0.000060406 27 6 0.001886971 0.000164250 -0.000354869 28 6 0.000790321 -0.000508481 0.001081974 29 6 -0.000088907 0.001449228 0.000234839 30 6 -0.000352467 0.001386873 -0.000404847 31 1 -0.000004355 -0.000390818 0.000117209 32 1 -0.000108433 -0.000700913 0.000093151 33 8 -0.001616121 0.000430919 0.000551668 34 6 -0.001645352 -0.003290160 0.000632642 35 8 0.001633244 0.003049143 -0.000149230 36 6 0.000744721 -0.000090547 -0.000821141 37 1 0.000066712 -0.000047372 -0.000010132 38 1 -0.000100851 0.000206155 -0.000136138 39 1 0.000014541 0.000044334 -0.000268810 40 1 -0.000078073 -0.000398363 -0.001326441 41 1 -0.000803220 -0.000466267 0.000111566 42 8 -0.000272685 -0.000749599 0.000608948 43 1 -0.000263011 0.000240694 0.000301905 44 1 0.000148024 0.000003524 -0.000195377 45 1 -0.000012507 -0.000301329 -0.000156622 46 1 0.000142761 0.000111863 0.000122298 47 8 0.000121715 -0.000092307 -0.000154293 48 1 -0.000124950 -0.000110884 0.000096098 49 1 0.000019895 0.000074692 -0.000068149 50 1 -0.000080279 -0.000102310 -0.000156155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290160 RMS 0.000597274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002983989 RMS 0.000319593 Search for a local minimum. Step number 17 out of a maximum of 300 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 13 12 14 15 16 17 DE= -1.92D-04 DEPred=-2.52D-04 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.3982D+00 5.1950D-01 Trust test= 7.61D-01 RLast= 1.73D-01 DXMaxT set to 8.31D-01 ITU= 1 1 1 0 -1 0 1 1 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00262 0.00491 0.00543 0.00556 0.00661 Eigenvalues --- 0.00742 0.00861 0.01039 0.01260 0.01271 Eigenvalues --- 0.01457 0.01765 0.01870 0.02116 0.02204 Eigenvalues --- 0.02216 0.02369 0.02457 0.02659 0.02748 Eigenvalues --- 0.02784 0.02791 0.02821 0.02838 0.03080 Eigenvalues --- 0.03387 0.03639 0.03855 0.04225 0.04238 Eigenvalues --- 0.04407 0.04628 0.04849 0.04942 0.05033 Eigenvalues --- 0.05255 0.05348 0.05627 0.05724 0.05852 Eigenvalues --- 0.06274 0.06621 0.06768 0.06846 0.07093 Eigenvalues --- 0.07203 0.07325 0.07387 0.07473 0.07651 Eigenvalues --- 0.07939 0.08040 0.08184 0.08637 0.09431 Eigenvalues --- 0.09641 0.09793 0.10430 0.11086 0.12335 Eigenvalues --- 0.14187 0.14934 0.15759 0.15813 0.15950 Eigenvalues --- 0.15980 0.15997 0.15999 0.15999 0.16004 Eigenvalues --- 0.16017 0.16030 0.16040 0.16233 0.16581 Eigenvalues --- 0.16855 0.17419 0.17876 0.19839 0.21783 Eigenvalues --- 0.22532 0.22759 0.23618 0.23778 0.24532 Eigenvalues --- 0.24792 0.24980 0.24992 0.25106 0.25806 Eigenvalues --- 0.25942 0.26261 0.26659 0.27340 0.27876 Eigenvalues --- 0.28681 0.29031 0.29744 0.30151 0.30537 Eigenvalues --- 0.30909 0.31560 0.31741 0.31800 0.31930 Eigenvalues --- 0.31962 0.31992 0.32040 0.32069 0.32102 Eigenvalues --- 0.32118 0.32144 0.32150 0.32176 0.32201 Eigenvalues --- 0.32221 0.32231 0.32283 0.32376 0.32784 Eigenvalues --- 0.33324 0.33339 0.33388 0.33465 0.33561 Eigenvalues --- 0.34088 0.35183 0.36587 0.37213 0.39923 Eigenvalues --- 0.43017 0.45893 0.47515 0.49907 0.51885 Eigenvalues --- 0.53365 0.53567 0.54308 0.55148 0.55787 Eigenvalues --- 0.56018 0.59591 0.99456 1.04260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-5.86572029D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30524 0.01883 -0.68509 0.36103 Iteration 1 RMS(Cart)= 0.04704194 RMS(Int)= 0.00043679 Iteration 2 RMS(Cart)= 0.00096999 RMS(Int)= 0.00003634 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00003633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85126 0.00015 -0.00002 0.00003 0.00001 2.85127 R2 2.06744 -0.00018 0.00017 -0.00018 -0.00001 2.06743 R3 2.07086 -0.00003 0.00004 -0.00007 -0.00003 2.07083 R4 2.06036 0.00014 0.00012 0.00000 0.00013 2.06049 R5 2.59535 0.00083 0.00072 0.00058 0.00130 2.59665 R6 2.27613 -0.00016 -0.00025 -0.00004 -0.00029 2.27584 R7 2.63305 0.00069 0.00015 0.00012 0.00027 2.63332 R8 2.62763 0.00009 -0.00130 -0.00016 -0.00146 2.62617 R9 2.64343 0.00019 -0.00050 0.00048 0.00000 2.64343 R10 2.61853 0.00017 0.00009 -0.00031 -0.00019 2.61834 R11 2.57681 0.00022 -0.00194 0.00146 -0.00042 2.57639 R12 2.61822 -0.00033 -0.00070 -0.00076 -0.00147 2.61676 R13 2.85162 0.00011 -0.00060 0.00024 -0.00041 2.85121 R14 2.65601 0.00020 -0.00101 0.00025 -0.00076 2.65525 R15 2.86655 -0.00001 -0.00055 -0.00033 -0.00084 2.86571 R16 2.64127 -0.00034 -0.00179 -0.00013 -0.00191 2.63936 R17 2.05426 -0.00002 0.00014 -0.00008 0.00006 2.05433 R18 2.05210 0.00001 0.00013 -0.00009 0.00003 2.05213 R19 2.94790 -0.00036 -0.00064 -0.00055 -0.00117 2.94672 R20 2.07560 -0.00009 0.00056 0.00004 0.00060 2.07620 R21 2.07243 0.00007 -0.00021 -0.00004 -0.00025 2.07218 R22 2.95169 0.00027 0.00047 0.00082 0.00130 2.95299 R23 2.78642 -0.00003 -0.00101 -0.00002 -0.00104 2.78538 R24 2.07311 -0.00004 0.00017 -0.00013 0.00004 2.07315 R25 2.94084 -0.00095 -0.00058 -0.00306 -0.00369 2.93715 R26 2.85328 -0.00021 -0.00224 0.00013 -0.00208 2.85121 R27 2.08147 -0.00005 0.00100 -0.00047 0.00053 2.08200 R28 2.92697 0.00014 0.00083 -0.00005 0.00078 2.92774 R29 2.94359 0.00025 -0.00085 0.00006 -0.00092 2.94267 R30 2.07377 -0.00007 0.00008 -0.00027 -0.00019 2.07358 R31 2.07712 -0.00002 0.00026 -0.00010 0.00017 2.07729 R32 2.90815 0.00046 -0.00091 0.00118 0.00026 2.90841 R33 2.77496 0.00013 0.00054 0.00033 0.00086 2.77582 R34 2.07245 -0.00002 0.00034 -0.00006 0.00028 2.07274 R35 2.07001 -0.00001 -0.00005 0.00008 0.00003 2.07004 R36 2.75357 -0.00010 -0.00056 0.00023 -0.00034 2.75323 R37 2.07040 0.00000 0.00009 0.00020 0.00029 2.07069 R38 2.09035 -0.00029 0.00053 -0.00052 0.00001 2.09035 R39 2.07131 0.00009 0.00018 -0.00014 0.00004 2.07135 R40 2.93172 -0.00063 -0.00056 0.00304 0.00244 2.93416 R41 2.05922 0.00089 -0.00018 0.00043 0.00024 2.05946 R42 2.76395 -0.00057 0.00100 -0.00084 0.00016 2.76411 R43 2.84586 0.00022 0.00014 -0.00151 -0.00135 2.84452 R44 2.72321 -0.00009 0.00342 0.00036 0.00378 2.72699 R45 2.07679 -0.00014 0.00055 -0.00042 0.00013 2.07692 R46 2.52479 -0.00002 0.00014 -0.00023 -0.00004 2.52476 R47 2.05352 -0.00009 -0.00023 0.00027 0.00003 2.05355 R48 2.05755 -0.00008 0.00043 -0.00015 0.00028 2.05783 R49 2.56007 0.00012 -0.00046 0.00013 -0.00034 2.55973 R50 2.29410 -0.00298 -0.00023 -0.00088 -0.00111 2.29298 R51 2.84807 0.00139 0.00028 0.00021 0.00049 2.84856 R52 2.06954 -0.00005 -0.00003 0.00019 0.00016 2.06970 R53 2.06901 -0.00013 0.00008 -0.00045 -0.00038 2.06863 R54 2.06025 0.00009 0.00026 0.00006 0.00032 2.06057 A1 1.93326 -0.00014 -0.00035 0.00009 -0.00026 1.93299 A2 1.90937 0.00012 0.00057 0.00029 0.00086 1.91023 A3 1.90824 0.00014 0.00055 -0.00026 0.00029 1.90853 A4 1.87581 -0.00002 0.00021 -0.00015 0.00006 1.87587 A5 1.92755 0.00001 -0.00061 0.00010 -0.00050 1.92705 A6 1.90923 -0.00011 -0.00037 -0.00008 -0.00044 1.90878 A7 1.91471 0.00021 -0.00053 0.00002 -0.00047 1.91424 A8 2.20441 -0.00020 0.00048 -0.00011 0.00040 2.20481 A9 2.16406 -0.00001 -0.00006 0.00009 0.00007 2.16413 A10 2.05497 0.00118 -0.00184 0.00096 -0.00088 2.05410 A11 2.13844 0.00038 0.00013 0.00058 0.00071 2.13915 A12 2.08065 -0.00018 -0.00004 -0.00006 -0.00009 2.08056 A13 2.05937 -0.00021 -0.00018 -0.00037 -0.00056 2.05881 A14 2.09191 0.00018 0.00010 0.00006 0.00014 2.09204 A15 2.21814 0.00015 -0.00033 0.00181 0.00151 2.21965 A16 1.97084 -0.00033 0.00031 -0.00171 -0.00141 1.96943 A17 2.14526 -0.00011 -0.00045 0.00104 0.00062 2.14589 A18 1.91071 0.00001 -0.00026 -0.00070 -0.00101 1.90970 A19 2.21451 0.00011 0.00047 0.00117 0.00162 2.21612 A20 2.03973 -0.00001 -0.00001 -0.00044 -0.00047 2.03927 A21 2.06478 -0.00008 0.00074 -0.00080 -0.00010 2.06468 A22 2.17158 0.00009 -0.00067 0.00164 0.00101 2.17259 A23 2.10062 0.00015 0.00026 0.00012 0.00038 2.10100 A24 2.09923 -0.00012 -0.00097 0.00010 -0.00087 2.09836 A25 2.08317 -0.00003 0.00070 -0.00022 0.00048 2.08365 A26 2.11873 0.00000 0.00024 0.00020 0.00045 2.11918 A27 2.05877 0.00002 -0.00025 0.00010 -0.00016 2.05861 A28 2.10443 -0.00002 0.00011 -0.00028 -0.00018 2.10425 A29 2.00534 0.00009 -0.00097 0.00002 -0.00099 2.00435 A30 1.88232 -0.00010 -0.00123 0.00085 -0.00037 1.88194 A31 1.95364 0.00011 0.00095 -0.00053 0.00044 1.95407 A32 1.89986 -0.00007 -0.00027 -0.00074 -0.00101 1.89886 A33 1.86745 -0.00008 0.00112 0.00020 0.00133 1.86878 A34 1.84855 0.00005 0.00050 0.00019 0.00068 1.84923 A35 1.97957 -0.00019 -0.00055 -0.00055 -0.00114 1.97843 A36 1.91973 0.00022 0.00112 0.00062 0.00173 1.92146 A37 1.87219 -0.00004 0.00069 -0.00054 0.00017 1.87237 A38 1.94344 -0.00011 0.00051 0.00035 0.00088 1.94432 A39 1.89090 0.00005 -0.00151 -0.00041 -0.00191 1.88900 A40 1.85187 0.00009 -0.00029 0.00055 0.00025 1.85212 A41 1.85441 0.00029 0.00011 0.00040 0.00048 1.85489 A42 2.02527 -0.00026 0.00023 -0.00239 -0.00208 2.02319 A43 1.86770 -0.00017 -0.00146 -0.00123 -0.00267 1.86503 A44 1.92419 -0.00025 0.00093 0.00079 0.00169 1.92588 A45 1.90274 0.00000 0.00068 0.00082 0.00150 1.90424 A46 1.88623 0.00039 -0.00050 0.00169 0.00114 1.88737 A47 1.85616 -0.00011 0.00042 0.00187 0.00232 1.85848 A48 1.96684 0.00005 -0.00022 -0.00374 -0.00396 1.96288 A49 1.74839 0.00000 0.00001 -0.00073 -0.00076 1.74763 A50 1.89807 0.00002 -0.00110 0.00018 -0.00092 1.89716 A51 2.03692 0.00000 0.00126 0.00107 0.00227 2.03919 A52 1.95253 0.00003 -0.00024 0.00100 0.00081 1.95334 A53 1.91782 0.00007 0.00059 -0.00035 0.00024 1.91806 A54 1.89127 0.00010 -0.00120 0.00105 -0.00015 1.89112 A55 1.93969 -0.00009 0.00028 -0.00079 -0.00051 1.93918 A56 1.86683 0.00001 0.00031 0.00017 0.00048 1.86731 A57 1.91549 -0.00003 -0.00005 -0.00049 -0.00053 1.91495 A58 1.93122 -0.00005 0.00006 0.00046 0.00052 1.93174 A59 1.99667 -0.00005 -0.00010 0.00005 -0.00006 1.99661 A60 1.89647 0.00010 0.00042 0.00113 0.00155 1.89803 A61 1.92768 -0.00006 -0.00102 0.00008 -0.00093 1.92676 A62 1.88841 -0.00002 0.00082 -0.00059 0.00024 1.88864 A63 1.88978 0.00008 0.00022 -0.00061 -0.00038 1.88939 A64 1.85963 -0.00005 -0.00034 -0.00009 -0.00043 1.85919 A65 1.95809 -0.00006 0.00145 0.00012 0.00155 1.95964 A66 1.99128 0.00022 0.00025 0.00063 0.00088 1.99215 A67 1.99076 -0.00016 -0.00090 -0.00213 -0.00302 1.98774 A68 1.90158 0.00002 0.00037 0.00025 0.00062 1.90220 A69 2.02057 -0.00016 0.00007 -0.00039 -0.00032 2.02025 A70 1.90530 0.00019 0.00083 0.00006 0.00090 1.90620 A71 1.87458 0.00003 -0.00014 -0.00004 -0.00017 1.87441 A72 1.87979 -0.00006 -0.00070 -0.00001 -0.00071 1.87907 A73 1.87727 -0.00003 -0.00053 0.00014 -0.00039 1.87688 A74 1.95217 0.00042 0.00145 0.00530 0.00654 1.95871 A75 1.97152 -0.00020 0.00019 -0.00035 -0.00012 1.97139 A76 1.86622 -0.00014 -0.00057 -0.00288 -0.00345 1.86277 A77 1.89424 -0.00001 0.00103 -0.00089 0.00021 1.89445 A78 1.93821 -0.00014 -0.00192 -0.00065 -0.00247 1.93573 A79 1.83855 0.00003 -0.00038 -0.00096 -0.00135 1.83720 A80 1.99526 -0.00067 0.00179 0.00198 0.00351 1.99876 A81 1.94606 -0.00009 -0.00166 0.00201 0.00047 1.94653 A82 1.84160 0.00015 0.00308 0.00167 0.00476 1.84636 A83 1.88784 0.00052 0.00103 -0.00712 -0.00601 1.88183 A84 1.90474 0.00059 -0.00005 0.00274 0.00272 1.90746 A85 1.88498 -0.00051 -0.00457 -0.00108 -0.00567 1.87931 A86 2.09673 0.00019 0.00186 0.00436 0.00610 2.10284 A87 2.04733 -0.00040 -0.00039 -0.00382 -0.00422 2.04311 A88 2.13810 0.00020 -0.00169 -0.00085 -0.00254 2.13556 A89 2.09130 0.00010 0.00136 0.00436 0.00562 2.09692 A90 2.08422 -0.00004 -0.00109 -0.00179 -0.00286 2.08135 A91 2.10740 -0.00005 -0.00009 -0.00252 -0.00259 2.10481 A92 2.03521 0.00041 -0.00383 0.00366 -0.00017 2.03504 A93 2.16630 -0.00177 -0.00239 0.00174 -0.00066 2.16564 A94 1.93231 0.00022 0.00181 -0.00243 -0.00063 1.93167 A95 2.18456 0.00155 0.00061 0.00070 0.00131 2.18587 A96 1.91412 -0.00007 0.00005 -0.00155 -0.00150 1.91262 A97 1.92624 0.00016 0.00093 0.00071 0.00164 1.92788 A98 1.90767 0.00036 -0.00014 0.00038 0.00023 1.90790 A99 1.87584 -0.00018 0.00068 -0.00037 0.00031 1.87615 A100 1.91790 -0.00017 -0.00079 -0.00076 -0.00155 1.91635 A101 1.92192 -0.00011 -0.00074 0.00156 0.00083 1.92275 A102 1.87592 0.00039 -0.00036 0.00011 -0.00038 1.87553 D1 -0.82321 -0.00018 -0.00041 -0.00286 -0.00327 -0.82647 D2 2.32093 0.00009 -0.00336 -0.00463 -0.00799 2.31294 D3 1.24145 -0.00021 -0.00001 -0.00280 -0.00282 1.23864 D4 -1.89760 0.00006 -0.00297 -0.00457 -0.00754 -1.90514 D5 -2.95128 -0.00020 0.00022 -0.00288 -0.00266 -2.95394 D6 0.19285 0.00007 -0.00274 -0.00465 -0.00738 0.18547 D7 -3.07597 0.00026 -0.00637 0.00152 -0.00485 -3.08082 D8 0.06315 0.00000 -0.00351 0.00324 -0.00026 0.06289 D9 1.10295 0.00008 0.00346 0.00249 0.00596 1.10891 D10 -2.14507 0.00003 0.00235 0.00421 0.00656 -2.13851 D11 3.10573 -0.00002 0.00031 -0.00052 -0.00022 3.10551 D12 0.04240 -0.00005 -0.00117 -0.00321 -0.00435 0.03805 D13 0.06933 0.00002 0.00140 -0.00224 -0.00084 0.06850 D14 -2.99400 -0.00001 -0.00008 -0.00492 -0.00496 -2.99896 D15 -3.00281 0.00000 -0.00109 -0.00215 -0.00323 -3.00603 D16 0.08528 -0.00001 0.00100 -0.00178 -0.00077 0.08451 D17 0.03718 -0.00001 -0.00213 -0.00046 -0.00258 0.03460 D18 3.12527 -0.00002 -0.00004 -0.00008 -0.00013 3.12514 D19 -0.16270 -0.00002 -0.00094 0.00470 0.00374 -0.15896 D20 3.13898 -0.00010 0.00051 -0.00480 -0.00429 3.13469 D21 2.91113 0.00002 0.00031 0.00717 0.00742 2.91855 D22 -0.07037 -0.00005 0.00176 -0.00233 -0.00061 -0.07098 D23 2.93381 -0.00007 -0.00180 -0.00638 -0.00818 2.92563 D24 -0.13410 -0.00012 -0.00319 -0.00896 -0.01211 -0.14621 D25 0.13863 -0.00001 0.00113 -0.00429 -0.00314 0.13549 D26 -2.88094 -0.00001 0.00070 -0.00783 -0.00710 -2.88804 D27 3.09121 0.00007 -0.00066 0.00675 0.00610 3.09731 D28 0.07164 0.00007 -0.00110 0.00321 0.00213 0.07377 D29 2.35172 0.00009 0.00203 0.01314 0.01513 2.36685 D30 -1.85341 0.00007 0.00082 0.01244 0.01324 -1.84017 D31 0.22408 0.00013 0.00045 0.01155 0.01203 0.23611 D32 -0.62178 0.00003 0.00365 0.00319 0.00682 -0.61497 D33 1.45628 0.00002 0.00244 0.00249 0.00493 1.46120 D34 -2.74942 0.00008 0.00207 0.00160 0.00371 -2.74571 D35 -0.02772 0.00000 -0.00187 0.00155 -0.00032 -0.02805 D36 3.13331 0.00001 -0.00100 0.00108 0.00008 3.13338 D37 2.98358 -0.00001 -0.00129 0.00513 0.00382 2.98740 D38 -0.13857 0.00000 -0.00042 0.00465 0.00421 -0.13436 D39 -0.00698 -0.00017 -0.00330 -0.00930 -0.01261 -0.01959 D40 2.11505 -0.00027 -0.00522 -0.00961 -0.01483 2.10022 D41 -2.14149 -0.00021 -0.00483 -0.00915 -0.01399 -2.15548 D42 -3.01656 -0.00016 -0.00384 -0.01295 -0.01678 -3.03334 D43 -0.89453 -0.00025 -0.00575 -0.01325 -0.01900 -0.91353 D44 1.13211 -0.00019 -0.00537 -0.01280 -0.01816 1.11395 D45 -0.05815 -0.00001 0.00240 0.00078 0.00317 -0.05498 D46 3.13833 0.00000 0.00027 0.00038 0.00066 3.13899 D47 3.06418 -0.00002 0.00153 0.00125 0.00276 3.06694 D48 -0.02252 -0.00001 -0.00060 0.00085 0.00025 -0.02228 D49 0.52746 -0.00011 0.00462 0.00805 0.01266 0.54012 D50 -1.66184 0.00000 0.00348 0.00751 0.01099 -1.65084 D51 2.61468 -0.00020 0.00289 0.00684 0.00972 2.62439 D52 -1.58500 0.00001 0.00708 0.00749 0.01456 -1.57044 D53 2.50889 0.00012 0.00594 0.00695 0.01290 2.52178 D54 0.50222 -0.00008 0.00534 0.00628 0.01162 0.51384 D55 2.70783 0.00002 0.00606 0.00752 0.01358 2.72140 D56 0.51853 0.00014 0.00492 0.00699 0.01191 0.53044 D57 -1.48814 -0.00006 0.00433 0.00631 0.01063 -1.47751 D58 -1.07221 0.00001 -0.00227 -0.00137 -0.00361 -1.07583 D59 1.07332 -0.00027 -0.00081 -0.00163 -0.00243 1.07089 D60 -3.10323 -0.00006 -0.00241 -0.00192 -0.00430 -3.10753 D61 1.10434 0.00007 -0.00080 -0.00069 -0.00149 1.10285 D62 -3.03331 -0.00021 0.00066 -0.00095 -0.00031 -3.03362 D63 -0.92668 0.00000 -0.00094 -0.00124 -0.00217 -0.92885 D64 3.13447 0.00015 -0.00177 -0.00008 -0.00184 3.13263 D65 -1.00318 -0.00013 -0.00031 -0.00034 -0.00066 -1.00383 D66 1.10345 0.00008 -0.00191 -0.00062 -0.00252 1.10093 D67 1.19834 -0.00004 0.00364 0.00205 0.00566 1.20400 D68 -2.78689 -0.00013 0.00397 -0.00034 0.00361 -2.78328 D69 -1.01142 0.00012 0.00315 0.00204 0.00519 -1.00623 D70 1.28654 0.00003 0.00347 -0.00034 0.00314 1.28967 D71 -3.06531 0.00007 0.00485 0.00202 0.00686 -3.05845 D72 -0.76735 -0.00002 0.00517 -0.00036 0.00481 -0.76254 D73 1.05489 -0.00006 -0.00196 -0.00434 -0.00629 1.04860 D74 -1.06763 -0.00007 -0.00132 -0.00107 -0.00240 -1.07003 D75 2.98720 -0.00013 -0.00104 -0.00349 -0.00456 2.98264 D76 -1.15304 0.00022 -0.00292 -0.00215 -0.00510 -1.15814 D77 3.00763 0.00021 -0.00228 0.00112 -0.00122 3.00641 D78 0.77927 0.00016 -0.00200 -0.00129 -0.00338 0.77589 D79 3.06222 -0.00010 -0.00327 -0.00517 -0.00842 3.05380 D80 0.93970 -0.00011 -0.00263 -0.00190 -0.00454 0.93517 D81 -1.28865 -0.00017 -0.00235 -0.00432 -0.00670 -1.29535 D82 -2.79010 -0.00014 0.00353 0.01231 0.01592 -2.77417 D83 0.32668 0.00007 0.00969 0.01503 0.02477 0.35145 D84 -0.68158 -0.00014 0.00460 0.01174 0.01639 -0.66519 D85 2.43520 0.00008 0.01076 0.01446 0.02524 2.46044 D86 1.39644 -0.00005 0.00565 0.01421 0.01989 1.41633 D87 -1.76997 0.00017 0.01181 0.01693 0.02874 -1.74123 D88 1.03799 0.00001 0.00285 -0.00005 0.00278 1.04077 D89 3.07209 0.00011 0.00287 0.00056 0.00341 3.07549 D90 -1.08558 0.00006 0.00232 0.00132 0.00363 -1.08195 D91 3.09150 -0.00008 0.00251 0.00014 0.00268 3.09417 D92 -1.15759 0.00003 0.00253 0.00075 0.00330 -1.15429 D93 0.96792 -0.00003 0.00199 0.00151 0.00353 0.97145 D94 -0.91632 -0.00004 0.00312 0.00249 0.00560 -0.91072 D95 1.11777 0.00006 0.00313 0.00310 0.00623 1.12400 D96 -3.03989 0.00000 0.00259 0.00387 0.00645 -3.03344 D97 1.82928 -0.00018 -0.00404 -0.01569 -0.01975 1.80953 D98 -2.31056 -0.00002 -0.00145 -0.01308 -0.01455 -2.32511 D99 -0.29607 -0.00018 -0.00217 -0.01620 -0.01837 -0.31444 D100 -0.16447 -0.00006 -0.00507 -0.01792 -0.02301 -0.18748 D101 1.97887 0.00010 -0.00249 -0.01531 -0.01781 1.96107 D102 -2.28983 -0.00005 -0.00320 -0.01843 -0.02163 -2.31145 D103 -2.36599 -0.00011 -0.00440 -0.02001 -0.02443 -2.39041 D104 -0.22264 0.00006 -0.00181 -0.01740 -0.01923 -0.24186 D105 1.79185 -0.00010 -0.00253 -0.02052 -0.02304 1.76880 D106 -0.86979 0.00003 0.00044 -0.00033 0.00011 -0.86968 D107 1.24219 0.00005 0.00174 -0.00023 0.00151 1.24370 D108 -3.00706 0.00001 0.00101 0.00037 0.00138 -3.00568 D109 -2.99473 0.00002 -0.00046 0.00096 0.00051 -2.99422 D110 -0.88275 0.00004 0.00084 0.00107 0.00191 -0.88084 D111 1.15119 0.00000 0.00011 0.00167 0.00177 1.15297 D112 1.23227 0.00006 -0.00085 0.00078 -0.00007 1.23220 D113 -2.93893 0.00008 0.00046 0.00088 0.00133 -2.93760 D114 -0.90499 0.00004 -0.00028 0.00148 0.00120 -0.90380 D115 0.88458 0.00006 -0.00283 -0.00098 -0.00382 0.88076 D116 -1.41363 -0.00004 -0.00374 0.00002 -0.00373 -1.41736 D117 -1.23184 -0.00002 -0.00391 -0.00203 -0.00595 -1.23779 D118 2.75313 -0.00012 -0.00482 -0.00104 -0.00585 2.74728 D119 3.04233 0.00001 -0.00405 -0.00130 -0.00536 3.03697 D120 0.74412 -0.00009 -0.00496 -0.00030 -0.00527 0.73885 D121 3.02400 -0.00007 -0.00319 -0.01455 -0.01774 3.00626 D122 -1.14505 -0.00012 -0.00304 -0.01468 -0.01771 -1.16276 D123 0.97550 -0.00012 -0.00303 -0.01472 -0.01774 0.95775 D124 -0.97716 -0.00011 -0.00170 -0.01586 -0.01756 -0.99472 D125 1.13697 -0.00016 -0.00154 -0.01598 -0.01753 1.11944 D126 -3.02567 -0.00016 -0.00154 -0.01602 -0.01756 -3.04323 D127 -0.57185 0.00004 0.01055 0.02725 0.03780 -0.53405 D128 -2.71992 -0.00008 0.00910 0.03366 0.04279 -2.67713 D129 1.52112 0.00049 0.01356 0.03295 0.04652 1.56765 D130 -2.75853 0.00001 0.00857 0.02467 0.03323 -2.72530 D131 1.37658 -0.00011 0.00712 0.03107 0.03822 1.41480 D132 -0.66557 0.00046 0.01159 0.03036 0.04196 -0.62361 D133 1.51156 0.00005 0.00950 0.02670 0.03610 1.54767 D134 -0.63651 -0.00007 0.00804 0.03311 0.04109 -0.59542 D135 -2.67865 0.00050 0.01251 0.03240 0.04483 -2.63383 D136 0.27567 0.00020 0.00330 0.01600 0.01927 0.29495 D137 -1.85845 -0.00015 0.00305 0.01174 0.01496 -1.84350 D138 2.37736 -0.00009 0.00303 0.01367 0.01673 2.39409 D139 0.74516 0.00000 -0.00900 -0.01866 -0.02774 0.71742 D140 -2.44401 -0.00024 -0.01520 -0.02584 -0.04106 -2.48506 D141 2.92441 -0.00019 -0.00910 -0.02016 -0.02931 2.89510 D142 -0.26476 -0.00043 -0.01530 -0.02734 -0.04263 -0.30739 D143 -1.31212 -0.00019 -0.01396 -0.02393 -0.03793 -1.35004 D144 1.78190 -0.00043 -0.02015 -0.03111 -0.05125 1.73065 D145 -1.36679 0.00020 0.02115 0.02822 0.04929 -1.31750 D146 2.70820 0.00074 0.01926 0.02949 0.04886 2.75707 D147 0.64886 0.00003 0.02126 0.03070 0.05193 0.70079 D148 -0.06999 -0.00011 0.00096 -0.00335 -0.00232 -0.07231 D149 3.09676 -0.00033 -0.00525 -0.00612 -0.01129 3.08546 D150 3.12173 0.00016 0.00746 0.00429 0.01175 3.13348 D151 0.00529 -0.00007 0.00125 0.00153 0.00278 0.00807 D152 -0.05946 0.00117 -0.00230 0.01008 0.00778 -0.05168 D153 3.08767 0.00074 -0.00528 0.00817 0.00289 3.09057 D154 -1.10591 0.00024 -0.00569 -0.01450 -0.02019 -1.12611 D155 0.95748 0.00007 -0.00426 -0.01548 -0.01974 0.93774 D156 3.07366 0.00027 -0.00467 -0.01284 -0.01751 3.05614 D157 2.04129 -0.00018 -0.00871 -0.01643 -0.02514 2.01616 D158 -2.17850 -0.00036 -0.00727 -0.01741 -0.02468 -2.20318 D159 -0.06232 -0.00016 -0.00768 -0.01477 -0.02246 -0.08478 Item Value Threshold Converged? Maximum Force 0.002984 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.286717 0.001800 NO RMS Displacement 0.047126 0.001200 NO Predicted change in Energy=-1.163918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346580 0.018241 -0.254522 2 6 0 0.129850 -0.102720 1.233750 3 8 0 1.321715 0.083944 1.891579 4 6 0 1.327197 -0.066345 3.276935 5 6 0 1.040989 -1.275497 3.899294 6 6 0 1.104437 -1.372854 5.279979 7 6 0 1.618789 -0.368804 6.082971 8 6 0 1.931698 0.848395 5.454623 9 6 0 1.754614 0.998281 4.077338 10 1 0 1.993188 1.938419 3.588982 11 1 0 2.331596 1.676583 6.034259 12 6 0 1.949810 -0.700406 7.525242 13 6 0 1.636529 -2.168153 7.948461 14 6 0 1.781190 -3.194407 6.778947 15 6 0 0.742597 -2.775787 5.701057 16 6 0 -0.675841 -2.861351 6.318333 17 1 0 -1.421871 -2.523126 5.588199 18 1 0 -0.895275 -3.916128 6.536636 19 6 0 -0.776482 -2.009491 7.596194 20 7 0 0.300792 -2.242571 8.567188 21 6 0 0.096504 -3.417302 9.404424 22 1 0 -0.861129 -3.319793 9.927998 23 1 0 0.086763 -4.388711 8.875390 24 1 0 0.886963 -3.461956 10.162474 25 1 0 -0.761306 -0.949340 7.315274 26 1 0 -1.734381 -2.185230 8.097683 27 6 0 0.823369 -3.503684 4.326831 28 6 0 2.117102 -4.350590 4.185944 29 6 0 3.303466 -3.808629 4.937349 30 6 0 3.155672 -3.307560 6.167024 31 1 0 4.020012 -2.962929 6.732689 32 1 0 4.275099 -3.899616 4.459283 33 8 0 2.502079 -4.503384 2.803601 34 6 0 1.777478 -5.377863 2.065326 35 8 0 0.878017 -6.060638 2.509303 36 6 0 2.245155 -5.380023 0.632317 37 1 0 2.054555 -4.399802 0.182451 38 1 0 3.323574 -5.561112 0.582041 39 1 0 1.708316 -6.151070 0.078896 40 1 0 1.865742 -5.347466 4.574511 41 1 0 -0.034908 -4.147578 4.135861 42 8 0 0.763524 -2.466714 3.296972 43 1 0 1.503511 -4.180918 7.183347 44 1 0 2.351853 -2.440384 8.734433 45 1 0 3.021023 -0.509191 7.677012 46 1 0 1.423824 -0.043414 8.228179 47 8 0 -0.916646 -0.325636 1.786512 48 1 0 0.938572 0.907888 -0.489008 49 1 0 0.905511 -0.853158 -0.613850 50 1 0 -0.619619 0.060812 -0.758051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508826 0.000000 3 O 2.358167 1.374090 0.000000 4 C 3.666054 2.368452 1.393495 0.000000 5 C 4.405695 3.051344 2.440862 1.389711 0.000000 6 C 5.756752 4.351439 3.694689 2.401827 1.385566 7 C 6.475503 5.079634 4.226228 2.837313 2.434007 8 C 5.982983 4.686901 3.694827 2.438133 2.779087 9 C 4.659190 3.455149 2.408518 1.398842 2.389775 10 H 4.601187 3.631170 2.602140 2.135414 3.366338 11 H 6.799938 5.573015 4.551721 3.413129 3.865038 12 C 7.975683 6.576651 5.722575 4.340252 3.782087 13 C 8.586805 7.184945 6.469689 5.131904 4.188945 14 C 7.864407 6.560080 5.902971 4.717517 3.538716 15 C 6.590321 5.241905 4.798496 3.682283 2.363527 16 C 7.248435 5.840562 5.679890 4.590678 3.363657 17 H 6.612363 5.217990 5.290470 4.351446 3.236457 18 H 7.946149 6.611623 6.518602 5.512337 4.204476 19 C 8.185762 6.703574 6.428650 5.182401 4.184378 20 N 9.106917 7.641171 7.142739 5.811734 4.824143 21 C 10.254790 8.817452 8.378705 7.091519 5.982126 22 H 10.783540 9.323172 8.996348 7.720773 6.643980 23 H 10.141204 8.761634 8.384711 7.180824 5.946779 24 H 10.996253 9.569733 9.009446 7.689905 6.635642 25 H 7.711383 6.204502 5.901112 4.631383 3.876024 26 H 8.885100 7.411192 7.280426 6.091186 5.114368 27 C 5.798282 4.649158 4.364616 3.629246 2.279247 28 C 6.476045 5.541571 5.055872 4.450282 3.270533 29 C 7.095324 6.125539 5.325051 4.546130 3.551495 30 C 7.758105 6.615420 5.757180 4.711837 3.707258 31 H 8.438163 7.317956 6.324602 5.252018 4.444113 32 H 7.280304 6.481016 5.584293 4.978157 4.202269 33 O 5.868848 5.240013 4.823755 4.614294 3.708717 34 C 6.045420 5.588679 5.483543 5.466533 4.553599 35 O 6.698800 6.138694 6.191473 6.059915 4.985600 36 C 5.790710 5.717181 5.682730 6.005983 5.382406 37 H 4.756809 4.824379 4.854086 5.374359 4.960194 38 H 6.378989 6.357565 6.130985 6.437425 5.880549 39 H 6.326601 6.356711 6.504665 6.884518 6.229926 40 H 7.376871 6.456110 6.082294 5.464795 4.209165 41 H 6.064243 4.980991 4.978254 4.387432 3.076097 42 O 4.354532 3.201077 2.965225 2.465745 1.363369 43 H 8.619357 7.342774 6.798890 5.676342 4.409127 44 H 9.532432 8.164692 7.366007 6.039061 5.143334 45 H 8.386898 7.073875 6.058935 4.735592 4.333464 46 H 8.551051 7.113362 6.338703 4.952240 4.517060 47 O 2.424832 1.204322 2.277950 2.706183 3.032890 48 H 1.094034 2.154822 2.548113 3.909282 4.902536 49 H 1.095836 2.139728 2.707132 3.991880 4.534887 50 H 1.090364 2.134413 3.284790 4.481894 5.121933 6 7 8 9 10 6 C 0.000000 7 C 1.384728 0.000000 8 C 2.376722 1.405100 0.000000 9 C 2.737034 2.431035 1.396688 0.000000 10 H 3.822810 3.418103 2.161608 1.085941 0.000000 11 H 3.372525 2.166582 1.087103 2.150010 2.482430 12 C 2.491595 1.516469 2.585841 3.848594 4.739136 13 C 2.834858 2.591915 3.925037 5.002583 5.999682 14 C 2.454171 2.914582 4.256845 4.987788 6.047042 15 C 1.508793 2.589815 3.822223 4.231339 5.314939 16 C 2.542281 3.396103 4.616002 5.081922 6.132769 17 H 2.792912 3.759191 4.757249 4.977254 5.963629 18 H 3.470775 4.371480 5.644750 6.100940 7.162932 19 C 3.050904 3.273992 4.481973 5.275935 6.270152 20 N 3.493995 3.379268 4.679956 5.724987 6.717694 21 C 4.712403 4.758439 6.096313 7.115093 8.130222 22 H 5.409076 5.444498 6.721961 7.727749 8.716596 23 H 4.801879 5.128778 6.521711 7.404236 8.462455 24 H 5.315111 5.171605 6.467956 7.594433 8.578961 25 H 2.793347 2.742343 3.734453 4.539527 5.460003 26 H 4.081458 4.313029 5.443232 6.202499 7.157348 27 C 2.351155 3.680244 4.630432 4.604037 5.615103 28 C 3.330062 4.438654 5.354752 5.362240 6.318492 29 C 3.299412 3.997872 4.882334 5.122981 6.046774 30 C 2.955926 3.317433 4.390625 4.986984 5.959694 31 H 3.624815 3.594091 4.529978 5.279593 6.165559 32 H 4.136564 4.707333 5.387563 5.521605 6.328285 33 O 4.229192 5.350628 5.999566 5.696440 6.509425 34 C 5.179486 6.423187 7.090657 6.686100 7.476366 35 O 5.450067 6.761422 7.584187 7.283920 8.148265 36 C 6.241746 7.430631 7.883279 7.265780 7.897148 37 H 6.004159 7.159258 7.440058 6.663288 7.195920 38 H 6.673581 7.754133 8.170750 7.596339 8.188686 39 H 7.088531 8.336158 8.828411 8.191636 8.822793 40 H 4.107896 5.208024 6.258406 6.366163 7.353341 41 H 3.210328 4.561260 5.528691 5.448457 6.438293 42 O 2.290211 3.590890 4.124322 3.687467 4.582852 43 H 3.415742 3.969424 5.335337 6.044373 7.113756 44 H 3.824777 3.443700 4.663662 5.819763 6.765960 45 H 3.188257 2.127659 2.822885 4.102915 4.874343 46 H 3.249816 2.178487 2.957342 4.292322 5.076808 47 O 4.169623 4.988974 4.790245 3.759823 4.103898 48 H 6.205683 6.729305 6.026325 4.639571 4.336383 49 H 5.920041 6.752095 6.385508 5.114299 5.161371 50 H 6.440929 7.210730 6.762161 5.467798 5.408222 11 12 13 14 15 11 H 0.000000 12 C 2.831760 0.000000 13 C 4.350780 1.559340 0.000000 14 C 4.958231 2.608722 1.562654 0.000000 15 C 4.739151 3.015331 2.493825 1.554273 0.000000 16 C 5.451443 3.608373 2.912885 2.521923 1.549296 17 H 5.650225 4.294493 3.879517 3.482542 2.182085 18 H 6.476380 4.405987 3.385070 2.782635 2.163606 19 C 5.068228 3.025129 2.443745 2.934894 2.546832 20 N 5.089172 2.486601 1.473959 2.509058 2.948596 21 C 6.503946 3.787822 2.460057 3.127455 3.813647 22 H 7.093552 4.531645 3.388678 4.112675 4.553560 23 H 7.063930 4.347119 2.862142 2.948308 3.620502 24 H 6.747867 3.963685 2.671634 3.509911 4.516184 25 H 4.254705 2.730605 2.763339 3.433985 2.864146 26 H 5.975240 4.013185 3.374255 3.888025 3.496855 27 C 5.659084 4.399667 3.944754 2.650651 1.557195 28 C 6.307860 4.950025 4.376131 2.858892 2.581634 29 C 5.677613 4.265047 3.812694 2.466997 2.864971 30 C 5.053554 3.177438 2.603760 1.508793 2.514526 31 H 4.986344 3.167474 2.791194 2.251232 3.441038 32 H 6.111608 5.004200 4.704719 3.478181 3.909420 33 O 6.975544 6.087819 5.715949 4.246938 3.804684 34 C 8.113242 7.191591 6.703237 5.194778 4.589152 35 O 8.625706 7.418927 6.731361 5.221194 4.582125 36 C 8.887303 8.336573 8.013270 6.540126 5.893373 37 H 8.440549 8.222717 8.091101 6.711294 5.900311 38 H 9.115642 8.586136 8.283866 6.810425 6.373680 39 H 9.855302 9.231258 8.820365 7.323787 6.628260 40 H 7.189239 5.505365 4.641564 3.082589 3.023920 41 H 6.566972 5.225898 4.609528 3.345542 2.221748 42 O 5.207542 4.733432 4.742112 3.699909 2.423961 43 H 6.026313 3.525626 2.157387 1.101748 2.179580 44 H 4.923491 2.156689 1.097064 2.172125 3.450155 45 H 2.819850 1.098679 2.177765 3.090969 3.772676 46 H 2.931847 1.096549 2.153601 3.486651 3.783686 47 O 5.709932 6.425733 6.919768 6.358661 4.907137 48 H 6.714494 8.236347 9.007778 8.388206 7.205885 49 H 7.254700 8.207236 8.693491 7.803955 6.603113 50 H 7.579964 8.705995 9.266166 8.553752 7.184845 16 17 18 19 20 16 C 0.000000 17 H 1.097293 0.000000 18 H 1.099255 1.765585 0.000000 19 C 1.539065 2.170805 2.184500 0.000000 20 N 2.528646 3.452631 2.890417 1.468903 0.000000 21 C 3.229482 4.203402 3.075168 2.452291 1.456946 22 H 3.643375 4.447805 3.443562 2.676073 2.088605 23 H 3.074563 4.069645 2.580214 2.835881 2.178696 24 H 4.192911 5.209233 4.065630 3.385631 2.091754 25 H 2.158004 2.428155 3.070188 1.096844 2.089926 26 H 2.178011 2.551342 2.477292 1.095420 2.089415 27 C 2.574161 2.755657 2.829679 3.934574 4.454674 28 C 3.816471 4.222591 3.845637 5.048107 5.190186 29 C 4.317330 4.940134 4.494296 5.191563 4.964304 30 C 3.860375 4.680200 4.113046 4.380565 3.878831 31 H 4.715193 5.578295 5.010696 4.965989 4.209144 32 H 5.389422 5.968638 5.572112 6.239492 5.951117 33 O 5.014857 5.203152 5.081578 6.319606 6.570836 34 C 5.517216 5.549413 5.410442 6.961260 7.367827 35 O 5.211393 5.223320 4.895191 6.710113 7.183926 36 C 6.870714 6.794829 6.845894 8.305803 8.751361 37 H 6.889916 6.695488 7.022186 8.288060 8.833637 38 H 7.495937 7.537255 7.480766 8.866950 9.160376 39 H 7.445605 7.301538 7.312732 8.935136 9.450322 40 H 3.959966 4.451164 3.677211 5.220536 5.294423 41 H 2.613113 2.582982 2.560765 4.134641 4.835122 42 O 3.369886 3.166836 3.917631 4.589551 5.295237 43 H 2.690555 3.721644 2.498504 3.175517 2.668096 44 H 3.896368 4.913921 4.189507 3.356745 2.067353 45 H 4.587534 5.306447 5.314609 4.083929 3.346144 46 H 3.999610 4.606132 4.820524 3.017650 2.492473 47 O 5.198581 4.420072 5.954474 6.050406 7.150830 48 H 7.946911 7.367224 8.717442 8.764873 9.609727 49 H 7.388415 6.831611 7.984614 8.459967 9.305247 50 H 7.656201 6.898929 8.312911 8.608378 9.649498 21 22 23 24 25 21 C 0.000000 22 H 1.095764 0.000000 23 H 1.106167 1.774562 0.000000 24 H 1.096112 1.769468 1.776452 0.000000 25 H 3.345329 3.529213 3.870718 4.139636 0.000000 26 H 2.564705 2.323759 2.962554 3.572791 1.756833 27 C 5.130082 5.851874 4.692042 5.836139 4.238710 28 C 5.673304 6.550083 5.110248 6.166184 5.444855 29 C 5.512939 6.518389 5.117797 5.767287 5.509304 30 C 4.455481 5.502706 4.233479 4.597228 4.714064 31 H 4.768494 5.844903 4.700476 4.672092 5.220627 32 H 6.492126 7.524884 6.106011 6.648112 6.498168 33 O 7.108954 7.966750 6.535559 7.605668 6.605763 34 C 7.780220 8.545146 7.086178 8.368245 7.322513 35 O 7.425676 8.097771 6.629366 8.082342 7.204866 36 C 9.242230 10.015150 8.578439 9.815679 8.563391 37 H 9.478610 10.229532 8.912885 10.091763 8.409038 38 H 9.635576 10.482469 8.979483 10.105851 9.126396 39 H 9.850730 10.565178 9.116669 10.468261 9.247821 40 H 5.493978 6.340908 4.752004 5.978167 5.810050 41 H 5.320557 5.909037 4.747219 6.135144 4.567828 42 O 6.216872 6.880243 5.938925 6.938361 4.557881 43 H 2.737875 3.723731 2.216611 3.126058 3.948405 44 H 2.547520 3.538533 2.991067 2.286660 3.732155 45 H 4.471451 5.295048 5.009658 4.410279 3.824997 46 H 3.811621 4.341089 4.592192 3.964360 2.535526 47 O 8.283565 8.674783 8.232108 9.123938 5.565999 48 H 10.830344 11.385352 10.792196 11.513135 8.200347 49 H 10.372808 10.969771 10.159536 11.087621 8.102996 50 H 10.765036 11.210641 10.634868 11.573139 8.137509 26 27 28 29 30 26 H 0.000000 27 C 4.743388 0.000000 28 C 5.901221 1.552689 0.000000 29 C 6.164660 2.572276 1.505254 0.000000 30 C 5.375843 2.977317 2.468039 1.336044 0.000000 31 H 5.964986 4.037214 3.468801 2.109951 1.088959 32 H 7.231246 3.476888 2.221496 1.086691 2.126035 33 O 7.165804 2.477438 1.443061 2.382811 3.629021 34 C 7.675636 3.088248 2.380684 3.611046 4.796822 35 O 7.285149 3.137580 2.696427 4.104845 5.113323 36 C 9.042958 4.380817 3.701944 4.703467 5.979726 37 H 9.050484 4.415284 4.004283 4.951597 6.182278 38 H 9.667697 4.950503 3.988615 4.694711 6.024842 39 H 9.585457 5.082985 4.502963 5.624598 6.873550 40 H 5.947551 2.132468 1.099058 2.136989 2.891580 41 H 4.736565 1.089820 2.162145 3.449929 3.874411 42 O 5.419002 1.462702 2.484237 3.308001 3.829698 43 H 3.911870 3.013457 3.064263 2.902230 2.127276 44 H 4.143412 4.784749 4.938901 4.146746 2.826607 45 H 5.059638 5.002038 5.268869 4.297885 3.182619 46 H 3.818202 5.249241 5.947442 5.342233 4.231112 47 O 6.630057 4.425027 5.582218 6.314139 6.683153 48 H 9.510169 6.532040 7.134122 7.568593 8.184638 49 H 9.199688 5.607350 6.061189 6.730588 7.554308 50 H 9.203881 6.375254 7.168904 7.924692 8.576445 31 32 33 34 35 31 H 0.000000 32 H 2.472009 0.000000 33 O 4.484959 2.499884 0.000000 34 C 5.713593 3.762228 1.354552 0.000000 35 O 6.107776 4.473545 2.269192 1.213395 0.000000 36 C 6.797573 4.577985 2.355627 1.507395 2.419789 37 H 6.988079 4.844822 2.661096 2.139765 3.091417 38 H 6.713125 4.324231 2.594026 2.150379 3.153509 39 H 7.731827 5.553847 3.281607 2.132730 2.569913 40 H 3.870998 2.813281 2.062408 2.510921 2.397770 41 H 4.958759 4.329232 2.887528 3.014210 2.671876 42 O 4.759737 3.966779 2.722869 3.319616 3.681009 43 H 2.831848 3.896325 4.503698 5.263257 5.076542 44 H 2.657590 4.909698 6.281186 7.309971 7.350556 45 H 2.812571 4.839573 6.322422 7.532688 7.881387 46 H 4.183330 6.099560 7.104929 8.158565 8.319281 47 O 7.469309 6.846259 5.493244 5.732456 6.052561 48 H 8.753937 7.663557 6.524392 6.836597 7.586428 49 H 8.253660 6.809679 5.249014 5.330223 6.072289 50 H 9.315598 8.177031 6.577404 6.580024 7.098638 36 37 38 39 40 36 C 0.000000 37 H 1.095236 0.000000 38 H 1.094673 1.765990 0.000000 39 H 1.090405 1.788168 1.791721 0.000000 40 H 3.960544 4.497100 4.255671 4.569586 0.000000 41 H 4.358030 4.478719 5.089903 4.848894 2.290113 42 O 4.216988 3.886365 4.847680 4.982281 3.338521 43 H 6.701035 7.025959 6.985327 7.375409 2.880637 44 H 8.619578 8.778615 8.783204 9.439366 5.098272 45 H 8.599692 8.499374 8.715047 9.554337 5.862516 46 H 9.319394 9.171133 9.618600 10.187993 6.455815 47 O 6.072560 5.291492 6.844007 6.613778 6.382273 48 H 6.519384 5.465149 6.977345 7.123476 8.101132 49 H 4.882632 3.812229 5.426050 5.402987 6.931086 50 H 6.304185 5.285152 6.996474 6.686347 7.991415 41 42 43 44 45 41 H 0.000000 42 O 2.041209 0.000000 43 H 3.413944 4.311610 0.000000 44 H 5.455089 5.664755 2.480929 0.000000 45 H 5.925903 5.302164 4.003514 2.301181 0.000000 46 H 5.976549 5.534002 4.268133 2.619732 1.752649 47 O 4.572105 3.112664 7.060183 7.964223 7.087801 48 H 6.920609 5.074665 9.223889 9.913634 8.545677 49 H 5.856394 4.232996 8.498699 9.591746 8.563417 50 H 6.480958 4.974403 9.250176 10.256357 9.204860 46 47 48 49 50 46 H 0.000000 47 O 6.859484 0.000000 48 H 8.782357 3.184558 0.000000 49 H 8.894145 3.059457 1.765775 0.000000 50 H 9.216227 2.590824 1.793845 1.783859 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.821492 -2.316971 -0.556863 2 6 0 -3.325469 -2.259719 -0.744463 3 8 0 -2.705747 -2.241128 0.481801 4 6 0 -1.318262 -2.113811 0.504296 5 6 0 -0.662881 -0.984863 0.027593 6 6 0 0.717184 -0.899217 0.116361 7 6 0 1.484091 -1.807849 0.826087 8 6 0 0.821799 -2.939862 1.330293 9 6 0 -0.552745 -3.097498 1.139198 10 1 0 -1.067228 -3.972347 1.525481 11 1 0 1.372413 -3.692403 1.889131 12 6 0 2.923017 -1.444999 1.138353 13 6 0 3.385559 -0.063361 0.582770 14 6 0 2.234137 0.990287 0.505695 15 6 0 1.177607 0.410030 -0.475534 16 6 0 1.836507 0.231771 -1.866359 17 1 0 1.120902 -0.222639 -2.563118 18 1 0 2.082960 1.227017 -2.262728 19 6 0 3.098608 -0.644134 -1.773552 20 7 0 4.043331 -0.237865 -0.724685 21 6 0 4.910412 0.868482 -1.107902 22 1 0 5.458774 0.593704 -2.015919 23 1 0 4.402304 1.830696 -1.306841 24 1 0 5.646514 1.041546 -0.314388 25 1 0 2.795255 -1.680105 -1.579110 26 1 0 3.630621 -0.649778 -2.731088 27 6 0 -0.182830 1.161928 -0.568902 28 6 0 -0.342595 2.227976 0.548623 29 6 0 0.363370 1.894569 1.835574 30 6 0 1.585990 1.356136 1.818141 31 1 0 2.119589 1.162358 2.747417 32 1 0 -0.140044 2.164719 2.759961 33 8 0 -1.731799 2.468406 0.856408 34 6 0 -2.430777 3.211074 -0.035042 35 8 0 -1.947291 3.715593 -1.027024 36 6 0 -3.876111 3.318831 0.379252 37 1 0 -4.340798 2.327443 0.351750 38 1 0 -3.953144 3.690017 1.406187 39 1 0 -4.397839 3.990334 -0.303293 40 1 0 0.073712 3.157919 0.136526 41 1 0 -0.335877 1.645400 -1.533547 42 8 0 -1.232044 0.147026 -0.476053 43 1 0 2.666795 1.905095 0.070054 44 1 0 4.156456 0.319780 1.262822 45 1 0 3.040321 -1.444531 2.230752 46 1 0 3.626688 -2.196071 0.759991 47 8 0 -2.738716 -2.235538 -1.795904 48 1 0 -5.091228 -3.083089 0.176088 49 1 0 -5.178217 -1.354419 -0.173332 50 1 0 -5.298204 -2.523268 -1.515550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2610138 0.1772184 0.1283676 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2678.8732557855 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.08D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004671 -0.000496 -0.002116 Ang= 0.59 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) = -1244.94157022 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018517 -0.000369598 -0.000180514 2 6 -0.000181366 0.001281160 -0.000421367 3 8 -0.000209237 -0.000250592 0.000091095 4 6 0.000369764 -0.000093821 -0.000004359 5 6 0.000027364 0.000416480 0.000083091 6 6 0.000837320 -0.000287073 0.000174278 7 6 -0.000175388 -0.000288586 0.000205375 8 6 0.000050296 0.000551232 0.000171525 9 6 -0.000036376 0.000523503 -0.000186922 10 1 0.000011016 0.000001406 -0.000005705 11 1 0.000004012 0.000002628 -0.000033852 12 6 0.000092759 -0.000397689 -0.000003857 13 6 0.000228221 0.000636081 0.000721732 14 6 -0.000712263 -0.000874681 -0.000547342 15 6 0.000182632 0.000019478 0.000787195 16 6 -0.000022432 -0.000472845 -0.000740167 17 1 0.000026362 0.000032167 0.000021152 18 1 -0.000127061 0.000139825 0.000127992 19 6 0.000129463 0.000334743 0.000276257 20 7 -0.000236321 -0.000248426 -0.000138439 21 6 0.000008553 -0.000236795 0.000072363 22 1 0.000058834 0.000044974 -0.000013289 23 1 -0.000049550 0.000268668 0.000030893 24 1 0.000064317 -0.000072610 -0.000014904 25 1 -0.000108481 -0.000126210 -0.000015199 26 1 0.000001144 -0.000003807 -0.000027045 27 6 0.000815185 0.000123136 -0.000307421 28 6 0.000701776 -0.000783801 -0.000438252 29 6 -0.000085376 0.001004678 0.000805027 30 6 0.000172332 0.001025152 -0.000367785 31 1 -0.000024426 -0.000251626 0.000043756 32 1 -0.000102962 -0.000437827 -0.000011223 33 8 -0.001483523 0.000395662 0.000937304 34 6 -0.001257244 -0.002004978 0.000275495 35 8 0.001392132 0.002021345 0.000319998 36 6 0.000607157 -0.000294752 -0.000849199 37 1 0.000065548 -0.000024951 0.000028783 38 1 -0.000062272 0.000201969 -0.000111026 39 1 0.000054995 0.000094094 -0.000211411 40 1 -0.000155209 -0.000137817 -0.000804764 41 1 -0.000463513 -0.000249096 0.000129239 42 8 -0.000240959 -0.001009555 0.000248804 43 1 -0.000183844 0.000297059 0.000124066 44 1 0.000113692 0.000121248 -0.000139351 45 1 -0.000153624 -0.000309411 -0.000116541 46 1 0.000077802 0.000140489 0.000123124 47 8 0.000107120 -0.000309607 -0.000091272 48 1 -0.000091406 -0.000110678 0.000136724 49 1 0.000053302 0.000076912 -0.000065562 50 1 -0.000071749 -0.000107257 -0.000088499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021345 RMS 0.000469256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048909 RMS 0.000263209 Search for a local minimum. Step number 18 out of a maximum of 300 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 14 15 16 17 18 DE= -2.04D-04 DEPred=-1.16D-04 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.3982D+00 6.6889D-01 Trust test= 1.75D+00 RLast= 2.23D-01 DXMaxT set to 8.31D-01 ITU= 1 1 1 1 0 -1 0 1 1 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00153 0.00478 0.00544 0.00557 0.00713 Eigenvalues --- 0.00733 0.00859 0.01067 0.01257 0.01285 Eigenvalues --- 0.01451 0.01765 0.01860 0.02126 0.02202 Eigenvalues --- 0.02227 0.02379 0.02451 0.02466 0.02672 Eigenvalues --- 0.02784 0.02787 0.02821 0.02829 0.03088 Eigenvalues --- 0.03394 0.03615 0.03842 0.04225 0.04240 Eigenvalues --- 0.04404 0.04620 0.04817 0.04946 0.04982 Eigenvalues --- 0.05344 0.05553 0.05621 0.05685 0.05879 Eigenvalues --- 0.06213 0.06622 0.06757 0.06844 0.07103 Eigenvalues --- 0.07185 0.07333 0.07393 0.07480 0.07646 Eigenvalues --- 0.07977 0.08037 0.08226 0.08581 0.09432 Eigenvalues --- 0.09632 0.09794 0.10442 0.11115 0.12321 Eigenvalues --- 0.14243 0.15136 0.15709 0.15811 0.15960 Eigenvalues --- 0.15983 0.15995 0.15999 0.16000 0.16005 Eigenvalues --- 0.16008 0.16033 0.16052 0.16230 0.16582 Eigenvalues --- 0.16925 0.17390 0.17873 0.19779 0.21669 Eigenvalues --- 0.22534 0.22758 0.23631 0.23776 0.24503 Eigenvalues --- 0.24880 0.24893 0.24994 0.25106 0.25798 Eigenvalues --- 0.25841 0.26359 0.26675 0.27411 0.27773 Eigenvalues --- 0.28268 0.29034 0.29768 0.30168 0.30554 Eigenvalues --- 0.30899 0.31445 0.31745 0.31815 0.31928 Eigenvalues --- 0.31956 0.31984 0.32039 0.32068 0.32108 Eigenvalues --- 0.32126 0.32149 0.32153 0.32187 0.32213 Eigenvalues --- 0.32223 0.32247 0.32292 0.32393 0.32674 Eigenvalues --- 0.32993 0.33327 0.33343 0.33429 0.33526 Eigenvalues --- 0.34020 0.34963 0.35983 0.37251 0.38984 Eigenvalues --- 0.43980 0.45947 0.47886 0.50178 0.51884 Eigenvalues --- 0.52588 0.53582 0.54190 0.55151 0.55871 Eigenvalues --- 0.55997 0.66306 0.99463 1.00474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.51061596D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.16887 -0.92198 -0.33870 -0.19629 0.28809 Iteration 1 RMS(Cart)= 0.07703790 RMS(Int)= 0.00084601 Iteration 2 RMS(Cart)= 0.00223917 RMS(Int)= 0.00014940 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00014940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85127 0.00014 0.00004 0.00007 0.00011 2.85138 R2 2.06743 -0.00017 -0.00017 0.00018 0.00001 2.06743 R3 2.07083 -0.00001 -0.00014 0.00003 -0.00011 2.07072 R4 2.06049 0.00010 0.00023 0.00004 0.00027 2.06076 R5 2.59665 0.00046 0.00166 0.00009 0.00175 2.59841 R6 2.27584 -0.00008 -0.00036 -0.00007 -0.00043 2.27541 R7 2.63332 0.00064 0.00063 0.00002 0.00065 2.63397 R8 2.62617 0.00061 -0.00168 0.00050 -0.00118 2.62499 R9 2.64343 0.00045 -0.00008 0.00118 0.00118 2.64461 R10 2.61834 0.00033 -0.00026 0.00014 0.00004 2.61838 R11 2.57639 0.00059 -0.00074 0.00199 0.00155 2.57794 R12 2.61676 0.00008 -0.00216 0.00014 -0.00203 2.61472 R13 2.85121 0.00034 -0.00062 0.00064 -0.00019 2.85102 R14 2.65525 0.00072 -0.00099 0.00141 0.00042 2.65567 R15 2.86571 0.00014 -0.00082 0.00013 -0.00053 2.86518 R16 2.63936 0.00045 -0.00264 0.00152 -0.00105 2.63831 R17 2.05433 -0.00001 0.00002 0.00009 0.00011 2.05444 R18 2.05213 0.00001 0.00001 0.00007 0.00008 2.05221 R19 2.94672 -0.00032 -0.00176 -0.00049 -0.00218 2.94455 R20 2.07620 -0.00022 0.00060 -0.00023 0.00037 2.07657 R21 2.07218 0.00012 -0.00035 0.00036 0.00001 2.07219 R22 2.95299 0.00023 0.00205 0.00064 0.00273 2.95572 R23 2.78538 0.00009 -0.00160 0.00032 -0.00131 2.78407 R24 2.07315 -0.00005 -0.00002 -0.00004 -0.00006 2.07309 R25 2.93715 -0.00061 -0.00493 -0.00213 -0.00724 2.92991 R26 2.85121 0.00002 -0.00245 -0.00048 -0.00283 2.84838 R27 2.08200 -0.00017 0.00059 -0.00042 0.00018 2.08218 R28 2.92774 -0.00003 0.00087 -0.00021 0.00069 2.92843 R29 2.94267 0.00035 -0.00049 0.00002 -0.00099 2.94168 R30 2.07358 -0.00002 -0.00032 0.00022 -0.00010 2.07348 R31 2.07729 -0.00008 0.00024 -0.00028 -0.00004 2.07725 R32 2.90841 0.00044 0.00077 0.00076 0.00148 2.90989 R33 2.77582 0.00012 0.00093 0.00073 0.00163 2.77746 R34 2.07274 -0.00012 0.00036 -0.00042 -0.00006 2.07268 R35 2.07004 -0.00001 0.00001 0.00006 0.00007 2.07011 R36 2.75323 0.00002 -0.00064 0.00066 0.00002 2.75325 R37 2.07069 -0.00005 0.00026 0.00006 0.00031 2.07101 R38 2.09035 -0.00025 -0.00025 -0.00007 -0.00032 2.09004 R39 2.07135 0.00004 0.00015 -0.00022 -0.00007 2.07128 R40 2.93416 -0.00027 0.00115 0.00392 0.00491 2.93907 R41 2.05946 0.00049 0.00123 -0.00043 0.00080 2.06026 R42 2.76411 -0.00043 -0.00006 -0.00054 -0.00061 2.76350 R43 2.84452 0.00048 -0.00033 0.00039 0.00016 2.84468 R44 2.72699 -0.00060 0.00414 -0.00050 0.00364 2.73063 R45 2.07692 -0.00012 -0.00017 -0.00039 -0.00056 2.07636 R46 2.52476 -0.00017 0.00002 -0.00060 -0.00040 2.52436 R47 2.05355 -0.00005 0.00002 0.00008 0.00009 2.05364 R48 2.05783 -0.00008 0.00022 0.00027 0.00049 2.05833 R49 2.55973 -0.00011 0.00045 -0.00057 -0.00012 2.55961 R50 2.29298 -0.00205 -0.00234 0.00004 -0.00230 2.29068 R51 2.84856 0.00129 0.00161 0.00127 0.00288 2.85145 R52 2.06970 -0.00005 -0.00005 0.00029 0.00025 2.06994 R53 2.06863 -0.00009 -0.00052 -0.00015 -0.00067 2.06796 R54 2.06057 0.00002 0.00050 -0.00011 0.00039 2.06096 A1 1.93299 -0.00019 -0.00043 -0.00061 -0.00103 1.93196 A2 1.91023 0.00014 0.00125 -0.00008 0.00116 1.91139 A3 1.90853 0.00007 0.00054 -0.00001 0.00053 1.90906 A4 1.87587 -0.00002 0.00013 -0.00040 -0.00027 1.87560 A5 1.92705 0.00007 -0.00082 0.00025 -0.00058 1.92647 A6 1.90878 -0.00007 -0.00066 0.00087 0.00021 1.90899 A7 1.91424 0.00032 -0.00054 0.00064 0.00017 1.91442 A8 2.20481 -0.00021 0.00029 0.00006 0.00042 2.20524 A9 2.16413 -0.00011 0.00003 -0.00070 -0.00060 2.16353 A10 2.05410 0.00110 -0.00009 0.00025 0.00016 2.05425 A11 2.13915 0.00020 0.00084 0.00004 0.00089 2.14004 A12 2.08056 -0.00009 0.00002 0.00040 0.00042 2.08098 A13 2.05881 -0.00011 -0.00077 -0.00018 -0.00096 2.05786 A14 2.09204 0.00017 0.00020 -0.00007 0.00003 2.09207 A15 2.21965 0.00015 0.00180 0.00177 0.00368 2.22333 A16 1.96943 -0.00032 -0.00176 -0.00146 -0.00326 1.96617 A17 2.14589 -0.00005 0.00059 0.00157 0.00225 2.14814 A18 1.90970 0.00001 -0.00101 -0.00061 -0.00186 1.90784 A19 2.21612 0.00006 0.00196 0.00096 0.00276 2.21889 A20 2.03927 0.00004 -0.00046 -0.00055 -0.00107 2.03820 A21 2.06468 -0.00018 -0.00013 -0.00136 -0.00164 2.06303 A22 2.17259 0.00014 0.00110 0.00207 0.00335 2.17595 A23 2.10100 0.00003 0.00047 -0.00019 0.00026 2.10126 A24 2.09836 0.00002 -0.00132 0.00079 -0.00052 2.09785 A25 2.08365 -0.00005 0.00083 -0.00057 0.00028 2.08393 A26 2.11918 -0.00008 0.00053 0.00020 0.00078 2.11995 A27 2.05861 0.00003 -0.00016 -0.00020 -0.00038 2.05824 A28 2.10425 0.00004 -0.00026 0.00004 -0.00024 2.10401 A29 2.00435 0.00018 -0.00106 0.00045 -0.00083 2.00352 A30 1.88194 -0.00006 -0.00110 0.00024 -0.00081 1.88113 A31 1.95407 0.00002 0.00085 -0.00013 0.00080 1.95487 A32 1.89886 -0.00012 -0.00165 -0.00207 -0.00366 1.89520 A33 1.86878 -0.00009 0.00220 0.00081 0.00307 1.87186 A34 1.84923 0.00006 0.00083 0.00064 0.00144 1.85068 A35 1.97843 -0.00012 -0.00192 -0.00059 -0.00265 1.97578 A36 1.92146 0.00024 0.00283 0.00221 0.00500 1.92645 A37 1.87237 -0.00011 0.00010 -0.00123 -0.00102 1.87135 A38 1.94432 -0.00019 0.00104 -0.00140 -0.00027 1.94405 A39 1.88900 0.00011 -0.00281 0.00066 -0.00213 1.88687 A40 1.85212 0.00009 0.00076 0.00037 0.00110 1.85322 A41 1.85489 0.00027 0.00079 0.00008 0.00075 1.85564 A42 2.02319 -0.00027 -0.00305 -0.00288 -0.00561 2.01758 A43 1.86503 -0.00011 -0.00286 -0.00077 -0.00356 1.86148 A44 1.92588 -0.00018 0.00123 0.00145 0.00254 1.92842 A45 1.90424 -0.00002 0.00151 0.00163 0.00316 1.90740 A46 1.88737 0.00032 0.00243 0.00066 0.00293 1.89030 A47 1.85848 -0.00010 0.00274 0.00246 0.00533 1.86381 A48 1.96288 0.00010 -0.00444 -0.00382 -0.00822 1.95465 A49 1.74763 0.00000 -0.00107 -0.00138 -0.00265 1.74498 A50 1.89716 0.00002 -0.00129 0.00087 -0.00041 1.89675 A51 2.03919 0.00009 0.00238 0.00307 0.00524 2.04443 A52 1.95334 -0.00010 0.00140 -0.00152 0.00005 1.95339 A53 1.91806 0.00004 0.00044 0.00022 0.00066 1.91871 A54 1.89112 0.00014 0.00043 0.00114 0.00158 1.89270 A55 1.93918 -0.00010 -0.00077 -0.00163 -0.00241 1.93677 A56 1.86731 -0.00001 0.00064 0.00048 0.00111 1.86843 A57 1.91495 0.00003 -0.00084 0.00036 -0.00047 1.91448 A58 1.93174 -0.00011 0.00017 -0.00047 -0.00030 1.93144 A59 1.99661 0.00001 0.00027 -0.00022 0.00003 1.99664 A60 1.89803 0.00000 0.00184 -0.00080 0.00101 1.89903 A61 1.92676 -0.00007 -0.00133 -0.00024 -0.00153 1.92522 A62 1.88864 0.00002 0.00042 0.00129 0.00173 1.89037 A63 1.88939 0.00004 -0.00021 -0.00040 -0.00061 1.88879 A64 1.85919 -0.00002 -0.00107 0.00046 -0.00061 1.85858 A65 1.95964 -0.00006 0.00172 0.00085 0.00252 1.96215 A66 1.99215 0.00004 0.00105 -0.00140 -0.00037 1.99179 A67 1.98774 0.00003 -0.00325 -0.00141 -0.00460 1.98315 A68 1.90220 -0.00003 0.00078 -0.00022 0.00056 1.90275 A69 2.02025 -0.00015 -0.00027 -0.00108 -0.00135 2.01890 A70 1.90620 0.00008 0.00136 -0.00029 0.00108 1.90727 A71 1.87441 0.00006 -0.00034 0.00060 0.00026 1.87467 A72 1.87907 0.00002 -0.00105 0.00068 -0.00037 1.87870 A73 1.87688 0.00002 -0.00061 0.00045 -0.00016 1.87672 A74 1.95871 0.00021 0.00854 0.00259 0.01034 1.96905 A75 1.97139 -0.00012 -0.00181 0.00089 -0.00079 1.97060 A76 1.86277 -0.00002 -0.00410 -0.00201 -0.00617 1.85659 A77 1.89445 0.00006 0.00146 -0.00058 0.00122 1.89567 A78 1.93573 -0.00016 -0.00315 -0.00061 -0.00336 1.93238 A79 1.83720 0.00000 -0.00182 -0.00052 -0.00238 1.83482 A80 1.99876 -0.00056 0.00255 0.00367 0.00514 2.00390 A81 1.94653 -0.00001 -0.00196 -0.00071 -0.00221 1.94432 A82 1.84636 0.00011 0.00825 -0.00182 0.00651 1.85287 A83 1.88183 0.00042 -0.00535 0.00036 -0.00472 1.87711 A84 1.90746 0.00035 0.00585 -0.00247 0.00365 1.91111 A85 1.87931 -0.00030 -0.00967 0.00073 -0.00904 1.87028 A86 2.10284 0.00033 0.00776 0.00557 0.01293 2.11577 A87 2.04311 -0.00043 -0.00537 -0.00395 -0.00922 2.03389 A88 2.13556 0.00009 -0.00321 -0.00186 -0.00498 2.13057 A89 2.09692 -0.00004 0.00621 0.00300 0.00879 2.10571 A90 2.08135 0.00004 -0.00292 -0.00192 -0.00471 2.07664 A91 2.10481 0.00001 -0.00304 -0.00107 -0.00397 2.10083 A92 2.03504 0.00015 0.00392 -0.00434 -0.00043 2.03461 A93 2.16564 -0.00168 -0.00114 -0.00217 -0.00332 2.16232 A94 1.93167 0.00038 -0.00128 0.00064 -0.00066 1.93102 A95 2.18587 0.00130 0.00245 0.00153 0.00396 2.18983 A96 1.91262 -0.00013 -0.00137 -0.00183 -0.00320 1.90942 A97 1.92788 0.00014 0.00218 -0.00025 0.00193 1.92981 A98 1.90790 0.00035 0.00078 0.00150 0.00228 1.91018 A99 1.87615 -0.00016 0.00003 -0.00037 -0.00035 1.87581 A100 1.91635 -0.00013 -0.00205 -0.00042 -0.00247 1.91388 A101 1.92275 -0.00009 0.00038 0.00130 0.00168 1.92443 A102 1.87553 0.00029 -0.00009 -0.00082 -0.00149 1.87405 D1 -0.82647 -0.00028 -0.00948 -0.01209 -0.02157 -0.84804 D2 2.31294 0.00020 -0.01156 -0.00982 -0.02138 2.29156 D3 1.23864 -0.00033 -0.00880 -0.01300 -0.02181 1.21683 D4 -1.90514 0.00015 -0.01089 -0.01073 -0.02162 -1.92675 D5 -2.95394 -0.00029 -0.00852 -0.01200 -0.02052 -2.97447 D6 0.18547 0.00019 -0.01061 -0.00973 -0.02034 0.16513 D7 -3.08082 0.00040 -0.00334 0.00459 0.00124 -3.07958 D8 0.06289 -0.00007 -0.00134 0.00239 0.00106 0.06395 D9 1.10891 0.00005 0.00666 0.00084 0.00752 1.11643 D10 -2.13851 0.00006 0.00765 0.00385 0.01148 -2.12703 D11 3.10551 0.00001 -0.00036 0.00073 0.00036 3.10587 D12 0.03805 -0.00003 -0.00458 -0.00363 -0.00808 0.02998 D13 0.06850 0.00000 -0.00138 -0.00228 -0.00363 0.06486 D14 -2.99896 -0.00004 -0.00560 -0.00663 -0.01207 -3.01103 D15 -3.00603 -0.00001 -0.00346 -0.00354 -0.00693 -3.01296 D16 0.08451 -0.00003 -0.00088 -0.00255 -0.00340 0.08111 D17 0.03460 0.00002 -0.00242 -0.00066 -0.00304 0.03156 D18 3.12514 -0.00001 0.00016 0.00034 0.00049 3.12563 D19 -0.15896 0.00001 0.00395 0.00609 0.00996 -0.14900 D20 3.13469 -0.00010 -0.00611 -0.00658 -0.01268 3.12201 D21 2.91855 0.00005 0.00774 0.00998 0.01749 2.93604 D22 -0.07098 -0.00005 -0.00231 -0.00269 -0.00515 -0.07613 D23 2.92563 0.00001 -0.00830 -0.00440 -0.01269 2.91294 D24 -0.14621 -0.00004 -0.01234 -0.00854 -0.02071 -0.16692 D25 0.13549 -0.00004 -0.00263 -0.00671 -0.00925 0.12624 D26 -2.88804 -0.00003 -0.00714 -0.00825 -0.01527 -2.90331 D27 3.09731 0.00008 0.00894 0.00815 0.01715 3.11446 D28 0.07377 0.00009 0.00443 0.00661 0.01113 0.08490 D29 2.36685 0.00013 0.01792 0.01544 0.03320 2.40005 D30 -1.84017 0.00014 0.01557 0.01590 0.03141 -1.80876 D31 0.23611 0.00007 0.01467 0.01168 0.02646 0.26257 D32 -0.61497 0.00003 0.00754 0.00207 0.00949 -0.60548 D33 1.46120 0.00004 0.00519 0.00253 0.00770 1.46890 D34 -2.74571 -0.00003 0.00428 -0.00169 0.00275 -2.74296 D35 -0.02805 0.00005 -0.00120 0.00370 0.00248 -0.02557 D36 3.13338 0.00002 -0.00030 0.00151 0.00120 3.13458 D37 2.98740 0.00002 0.00351 0.00508 0.00853 2.99593 D38 -0.13436 -0.00001 0.00441 0.00289 0.00725 -0.12711 D39 -0.01959 -0.00014 -0.01743 -0.01322 -0.03067 -0.05026 D40 2.10022 -0.00023 -0.02107 -0.01540 -0.03651 2.06371 D41 -2.15548 -0.00018 -0.02026 -0.01455 -0.03481 -2.19029 D42 -3.03334 -0.00013 -0.02219 -0.01467 -0.03685 -3.07018 D43 -0.91353 -0.00021 -0.02583 -0.01685 -0.04269 -0.95622 D44 1.11395 -0.00016 -0.02501 -0.01601 -0.04099 1.07296 D45 -0.05498 -0.00004 0.00373 -0.00011 0.00359 -0.05139 D46 3.13899 -0.00002 0.00108 -0.00112 -0.00003 3.13896 D47 3.06694 -0.00002 0.00282 0.00209 0.00485 3.07179 D48 -0.02228 0.00001 0.00016 0.00107 0.00123 -0.02104 D49 0.54012 -0.00009 0.01662 0.01078 0.02736 0.56748 D50 -1.65084 0.00006 0.01445 0.01133 0.02578 -1.62506 D51 2.62439 -0.00010 0.01204 0.01043 0.02246 2.64685 D52 -1.57044 -0.00005 0.01999 0.01170 0.03168 -1.53876 D53 2.52178 0.00011 0.01782 0.01225 0.03009 2.55188 D54 0.51384 -0.00006 0.01541 0.01135 0.02677 0.54061 D55 2.72140 -0.00001 0.01871 0.01156 0.03023 2.75163 D56 0.53044 0.00014 0.01654 0.01210 0.02864 0.55909 D57 -1.47751 -0.00002 0.01413 0.01120 0.02532 -1.45219 D58 -1.07583 0.00000 -0.00474 -0.00153 -0.00613 -1.08196 D59 1.07089 -0.00021 -0.00455 -0.00151 -0.00599 1.06490 D60 -3.10753 -0.00006 -0.00551 -0.00307 -0.00843 -3.11596 D61 1.10285 0.00008 -0.00161 -0.00015 -0.00173 1.10112 D62 -3.03362 -0.00013 -0.00142 -0.00012 -0.00159 -3.03520 D63 -0.92885 0.00002 -0.00237 -0.00169 -0.00402 -0.93288 D64 3.13263 0.00014 -0.00178 -0.00008 -0.00182 3.13082 D65 -1.00383 -0.00007 -0.00159 -0.00006 -0.00168 -1.00551 D66 1.10093 0.00008 -0.00255 -0.00162 -0.00411 1.09682 D67 1.20400 -0.00005 0.00706 0.00038 0.00730 1.21130 D68 -2.78328 -0.00003 0.00500 -0.00217 0.00272 -2.78055 D69 -1.00623 0.00007 0.00665 0.00051 0.00717 -0.99906 D70 1.28967 0.00009 0.00459 -0.00203 0.00259 1.29227 D71 -3.05845 -0.00001 0.00901 0.00024 0.00921 -3.04924 D72 -0.76254 0.00001 0.00695 -0.00230 0.00464 -0.75791 D73 1.04860 -0.00005 -0.00755 -0.00483 -0.01231 1.03629 D74 -1.07003 -0.00012 -0.00313 -0.00218 -0.00535 -1.07538 D75 2.98264 -0.00008 -0.00586 -0.00337 -0.00937 2.97327 D76 -1.15814 0.00022 -0.00510 -0.00223 -0.00746 -1.16560 D77 3.00641 0.00015 -0.00068 0.00042 -0.00050 3.00592 D78 0.77589 0.00020 -0.00341 -0.00077 -0.00452 0.77137 D79 3.05380 -0.00005 -0.00973 -0.00490 -0.01453 3.03927 D80 0.93517 -0.00012 -0.00531 -0.00225 -0.00757 0.92760 D81 -1.29535 -0.00007 -0.00804 -0.00343 -0.01159 -1.30694 D82 -2.77417 -0.00014 0.01758 0.01396 0.03183 -2.74234 D83 0.35145 0.00002 0.03077 0.01435 0.04536 0.39681 D84 -0.66519 -0.00012 0.01744 0.01312 0.03077 -0.63442 D85 2.46044 0.00003 0.03063 0.01352 0.04429 2.50474 D86 1.41633 -0.00006 0.02145 0.01635 0.03791 1.45424 D87 -1.74123 0.00010 0.03464 0.01675 0.05144 -1.68980 D88 1.04077 -0.00001 0.00306 -0.00030 0.00266 1.04343 D89 3.07549 0.00009 0.00431 0.00104 0.00526 3.08076 D90 -1.08195 -0.00002 0.00432 0.00018 0.00441 -1.07754 D91 3.09417 -0.00007 0.00295 0.00101 0.00407 3.09824 D92 -1.15429 0.00003 0.00421 0.00235 0.00667 -1.14762 D93 0.97145 -0.00007 0.00422 0.00149 0.00582 0.97727 D94 -0.91072 0.00000 0.00618 0.00462 0.01078 -0.89994 D95 1.12400 0.00009 0.00744 0.00596 0.01338 1.13739 D96 -3.03344 -0.00001 0.00745 0.00510 0.01253 -3.02091 D97 1.80953 -0.00018 -0.02243 -0.01679 -0.03934 1.77018 D98 -2.32511 -0.00003 -0.01529 -0.01488 -0.03027 -2.35538 D99 -0.31444 -0.00010 -0.02099 -0.01626 -0.03729 -0.35174 D100 -0.18748 -0.00009 -0.02605 -0.02016 -0.04629 -0.23378 D101 1.96107 0.00006 -0.01892 -0.01825 -0.03722 1.92385 D102 -2.31145 -0.00001 -0.02462 -0.01963 -0.04424 -2.35570 D103 -2.39041 -0.00011 -0.02757 -0.02265 -0.05034 -2.44075 D104 -0.24186 0.00004 -0.02044 -0.02074 -0.04126 -0.28312 D105 1.76880 -0.00003 -0.02614 -0.02212 -0.04828 1.72052 D106 -0.86968 0.00002 0.00023 -0.00011 0.00012 -0.86957 D107 1.24370 0.00007 0.00230 0.00082 0.00310 1.24680 D108 -3.00568 0.00001 0.00133 0.00077 0.00208 -3.00360 D109 -2.99422 0.00001 0.00074 0.00045 0.00120 -2.99302 D110 -0.88084 0.00005 0.00281 0.00138 0.00418 -0.87666 D111 1.15297 0.00000 0.00184 0.00133 0.00316 1.15613 D112 1.23220 0.00007 0.00037 -0.00007 0.00030 1.23251 D113 -2.93760 0.00011 0.00244 0.00085 0.00329 -2.93432 D114 -0.90380 0.00005 0.00147 0.00080 0.00227 -0.90153 D115 0.88076 0.00009 -0.00486 0.00056 -0.00437 0.87640 D116 -1.41736 0.00006 -0.00495 0.00309 -0.00191 -1.41927 D117 -1.23779 0.00006 -0.00771 0.00079 -0.00694 -1.24473 D118 2.74728 0.00003 -0.00780 0.00332 -0.00449 2.74279 D119 3.03697 0.00004 -0.00656 -0.00022 -0.00680 3.03017 D120 0.73885 0.00001 -0.00665 0.00232 -0.00435 0.73450 D121 3.00626 -0.00002 -0.02036 -0.00962 -0.02997 2.97629 D122 -1.16276 -0.00006 -0.02038 -0.00976 -0.03013 -1.19289 D123 0.95775 -0.00007 -0.02032 -0.01014 -0.03045 0.92730 D124 -0.99472 -0.00004 -0.02000 -0.01110 -0.03111 -1.02583 D125 1.11944 -0.00009 -0.02002 -0.01124 -0.03127 1.08817 D126 -3.04323 -0.00009 -0.01995 -0.01163 -0.03159 -3.07482 D127 -0.53405 0.00012 0.04346 0.03114 0.07456 -0.45948 D128 -2.67713 0.00000 0.05020 0.02842 0.07873 -2.59840 D129 1.56765 0.00030 0.05788 0.02897 0.08685 1.65450 D130 -2.72530 0.00009 0.03875 0.02860 0.06730 -2.65800 D131 1.41480 -0.00003 0.04549 0.02588 0.07147 1.48627 D132 -0.62361 0.00027 0.05317 0.02643 0.07959 -0.54402 D133 1.54767 0.00014 0.04182 0.02990 0.07130 1.61897 D134 -0.59542 0.00002 0.04856 0.02718 0.07547 -0.51995 D135 -2.63383 0.00032 0.05624 0.02773 0.08359 -2.55024 D136 0.29495 0.00010 0.02118 0.01582 0.03691 0.33186 D137 -1.84350 -0.00005 0.01522 0.01431 0.03021 -1.81328 D138 2.39409 -0.00005 0.01612 0.01560 0.03180 2.42590 D139 0.71742 -0.00002 -0.03276 -0.02140 -0.05447 0.66296 D140 -2.48506 -0.00017 -0.04891 -0.02560 -0.07451 -2.55958 D141 2.89510 -0.00010 -0.03769 -0.01945 -0.05741 2.83769 D142 -0.30739 -0.00026 -0.05384 -0.02364 -0.07746 -0.38485 D143 -1.35004 -0.00004 -0.04889 -0.01971 -0.06879 -1.41884 D144 1.73065 -0.00020 -0.06504 -0.02390 -0.08884 1.64181 D145 -1.31750 -0.00013 0.02654 -0.00850 0.01765 -1.29985 D146 2.75707 0.00029 0.02856 -0.01297 0.01604 2.77311 D147 0.70079 -0.00018 0.02968 -0.01064 0.01898 0.71977 D148 -0.07231 -0.00007 -0.00131 -0.00231 -0.00333 -0.07564 D149 3.08546 -0.00023 -0.01468 -0.00271 -0.01704 3.06842 D150 3.13348 0.00011 0.01575 0.00217 0.01794 -3.13176 D151 0.00807 -0.00005 0.00238 0.00177 0.00423 0.01230 D152 -0.05168 0.00063 0.02437 -0.00489 0.01947 -0.03222 D153 3.09057 0.00047 0.01650 -0.00376 0.01275 3.10332 D154 -1.12611 0.00012 -0.01964 -0.00597 -0.02561 -1.15172 D155 0.93774 -0.00007 -0.01914 -0.00770 -0.02684 0.91090 D156 3.05614 0.00014 -0.01677 -0.00526 -0.02202 3.03412 D157 2.01616 -0.00004 -0.02763 -0.00482 -0.03246 1.98370 D158 -2.20318 -0.00023 -0.02712 -0.00655 -0.03368 -2.23687 D159 -0.08478 -0.00002 -0.02475 -0.00412 -0.02887 -0.11365 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.393088 0.001800 NO RMS Displacement 0.076838 0.001200 NO Predicted change in Energy=-1.496876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266792 -0.055497 -0.248861 2 6 0 0.080518 -0.158631 1.244925 3 8 0 1.290524 0.011538 1.875482 4 6 0 1.323848 -0.127599 3.261957 5 6 0 1.038330 -1.327408 3.901097 6 6 0 1.129952 -1.412993 5.280998 7 6 0 1.660269 -0.404989 6.066609 8 6 0 1.972073 0.803528 5.420704 9 6 0 1.775142 0.940643 4.045347 10 1 0 2.012923 1.874178 3.544023 11 1 0 2.385500 1.634952 5.986156 12 6 0 1.999489 -0.724372 7.509437 13 6 0 1.635215 -2.170315 7.961652 14 6 0 1.761086 -3.225149 6.813660 15 6 0 0.744738 -2.803639 5.721305 16 6 0 -0.681009 -2.846537 6.326988 17 1 0 -1.413703 -2.508840 5.583312 18 1 0 -0.924895 -3.890762 6.568711 19 6 0 -0.772456 -1.962151 7.584223 20 7 0 0.293279 -2.195059 8.569199 21 6 0 0.050918 -3.344615 9.430886 22 1 0 -0.893380 -3.196357 9.966968 23 1 0 -0.009333 -4.323076 8.918815 24 1 0 0.850065 -3.411701 10.178039 25 1 0 -0.735732 -0.909218 7.279290 26 1 0 -1.737112 -2.108116 8.082379 27 6 0 0.819117 -3.548989 4.356699 28 6 0 2.124167 -4.379063 4.193170 29 6 0 3.297637 -3.874830 4.989885 30 6 0 3.138130 -3.381486 6.220992 31 1 0 4.003707 -3.083615 6.811287 32 1 0 4.279762 -4.005818 4.543480 33 8 0 2.534685 -4.448983 2.809490 34 6 0 1.816419 -5.268454 2.005004 35 8 0 0.891695 -5.951860 2.388694 36 6 0 2.323627 -5.198680 0.585598 37 1 0 2.135758 -4.198335 0.180821 38 1 0 3.404317 -5.368064 0.554704 39 1 0 1.807151 -5.943057 -0.021516 40 1 0 1.877866 -5.401824 4.510303 41 1 0 -0.034451 -4.205010 4.184405 42 8 0 0.726186 -2.521602 3.320170 43 1 0 1.455871 -4.194116 7.240278 44 1 0 2.336605 -2.447884 8.758196 45 1 0 3.080760 -0.578448 7.640155 46 1 0 1.513837 -0.033008 8.208429 47 8 0 -0.957129 -0.356695 1.822769 48 1 0 0.851703 0.832840 -0.505090 49 1 0 0.820709 -0.929330 -0.609860 50 1 0 -0.709372 -0.020274 -0.733699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508885 0.000000 3 O 2.359100 1.375018 0.000000 4 C 3.667207 2.369651 1.393837 0.000000 5 C 4.408535 3.055927 2.441208 1.389087 0.000000 6 C 5.759096 4.354839 3.694944 2.401325 1.385586 7 C 6.476812 5.079856 4.227973 2.838344 2.434566 8 C 5.982464 4.684106 3.695991 2.438725 2.778844 9 C 4.659145 3.452899 2.409648 1.399466 2.389091 10 H 4.599847 3.626617 2.602944 2.135766 3.365634 11 H 6.798675 5.568586 4.553250 3.413935 3.864961 12 C 7.977520 6.576216 5.725875 4.342087 3.782539 13 C 8.588222 7.181808 6.474624 5.133884 4.189853 14 C 7.884086 6.575610 5.923105 4.732926 3.550608 15 C 6.589659 5.241682 4.797235 3.680347 2.361908 16 C 7.206249 5.799321 5.645480 4.561413 3.338986 17 H 6.546540 5.155363 5.235757 4.307340 3.199702 18 H 7.912563 6.578932 6.493260 5.491162 4.188221 19 C 8.128503 6.645821 6.382872 5.142183 4.152982 20 N 9.073952 7.605083 7.118245 5.788202 4.806152 21 C 10.225575 8.784151 8.359695 7.072851 5.968473 22 H 10.750542 9.287103 8.973972 7.700036 6.634701 23 H 10.116064 8.731509 8.371801 7.167945 5.937097 24 H 10.969255 9.538091 8.991386 7.670853 6.616625 25 H 7.642444 6.135406 5.844197 4.581676 3.838537 26 H 8.811268 7.338599 7.223924 6.043872 5.078947 27 C 5.806956 4.660815 4.365320 3.627551 2.278387 28 C 6.471066 5.539015 5.034284 4.425225 3.252221 29 C 7.156660 6.179378 5.369531 4.574201 3.574813 30 C 7.820855 6.670609 5.814612 4.757656 3.743035 31 H 8.542817 7.411567 6.426781 5.340171 4.510758 32 H 7.394288 6.581410 5.673879 5.041856 4.253636 33 O 5.813740 5.184392 4.724041 4.510567 3.629727 34 C 5.886949 5.449895 5.307698 5.315162 4.442120 35 O 6.489552 5.960512 5.998714 5.905198 4.867691 36 C 5.601716 5.555928 5.466029 5.820508 5.256545 37 H 4.565169 4.655699 4.616204 5.169477 4.825663 38 H 6.221989 6.217896 5.928971 6.254602 5.755270 39 H 6.089971 6.168040 6.270782 6.695844 6.105914 40 H 7.336785 6.433057 6.049111 5.448188 4.204380 41 H 6.079724 5.002693 4.986578 4.395585 3.084106 42 O 4.362418 3.210476 2.970252 2.468165 1.364188 43 H 8.638824 7.356696 6.818790 5.690433 4.420688 44 H 9.546451 8.171894 7.383414 6.051285 5.150961 45 H 8.392167 7.076486 6.065021 4.739053 4.325854 46 H 8.548765 7.110596 6.337040 4.951023 4.522687 47 O 2.424944 1.204094 2.278227 2.706770 3.040327 48 H 1.094037 2.154135 2.556213 3.916122 4.910803 49 H 1.095777 2.140581 2.698682 3.985836 4.533714 50 H 1.090507 2.134953 3.287616 4.484503 5.122928 6 7 8 9 10 6 C 0.000000 7 C 1.383652 0.000000 8 C 2.375216 1.405322 0.000000 9 C 2.735454 2.430930 1.396133 0.000000 10 H 3.821285 3.417954 2.160993 1.085981 0.000000 11 H 3.370997 2.166516 1.087163 2.149731 2.481946 12 C 2.489223 1.516189 2.588057 3.850003 4.741008 13 C 2.831029 2.590017 3.926020 5.003507 6.001336 14 C 2.455868 2.919170 4.267913 5.001757 6.062762 15 C 1.508693 2.590551 3.822090 4.229683 5.313269 16 C 2.535492 3.392718 4.602518 5.057795 6.106334 17 H 2.786118 3.756204 4.739378 4.942974 5.925480 18 H 3.466978 4.368729 5.634421 6.082765 7.142412 19 C 3.037363 3.262829 4.456707 5.238330 6.228882 20 N 3.481941 3.366893 4.660783 5.700332 6.690909 21 C 4.702876 4.748659 6.081076 7.095097 8.108046 22 H 5.406715 5.433752 6.699136 7.700738 8.683959 23 H 4.795859 5.125823 6.514969 7.392008 8.448898 24 H 5.296619 5.157577 6.454401 7.576845 8.561713 25 H 2.779881 2.732336 3.704058 4.492756 5.408753 26 H 4.068290 4.301879 5.414817 6.158610 7.107609 27 C 2.348069 3.676421 4.626643 4.600839 5.612162 28 C 3.312009 4.417945 5.328154 5.333192 6.287829 29 C 3.293060 3.984985 4.881573 5.137988 6.065649 30 C 2.965018 3.326777 4.417522 5.027123 6.004520 31 H 3.659403 3.636109 4.601211 5.367642 6.262424 32 H 4.145838 4.706128 5.405993 5.566753 6.380582 33 O 4.159190 5.265674 5.892695 5.581426 6.387030 34 C 5.105678 6.338321 6.968515 6.535869 7.309199 35 O 5.387346 6.699667 7.483018 7.143638 7.989919 36 C 6.148420 7.311703 7.715461 7.068379 7.672948 37 H 5.897591 7.018409 7.245813 6.440008 6.942740 38 H 6.569108 7.619378 7.988606 7.391792 7.957517 39 H 7.006906 8.231467 8.669566 7.995356 8.594450 40 H 4.130874 5.238110 6.272488 6.360316 7.341127 41 H 3.217718 4.566719 5.535343 5.456345 6.446577 42 O 2.288425 3.591030 4.125648 3.689625 4.585704 43 H 3.417549 3.971997 5.343572 6.056011 7.127188 44 H 3.823338 3.446084 4.673695 5.831664 6.780309 45 H 3.172969 2.126953 2.839896 4.115206 4.892234 46 H 3.259077 2.178808 2.946386 4.283402 5.063905 47 O 4.175048 4.986310 4.782413 3.753431 4.093986 48 H 6.212891 6.735966 6.030847 4.644442 4.339140 49 H 5.918765 6.749447 6.379352 5.106730 5.151289 50 H 6.442000 7.211615 6.763539 5.471330 5.412831 11 12 13 14 15 11 H 0.000000 12 C 2.834749 0.000000 13 C 4.352650 1.558186 0.000000 14 C 4.969430 2.606689 1.564098 0.000000 15 C 4.739550 3.015820 2.492629 1.550443 0.000000 16 C 5.440899 3.617573 2.914497 2.518735 1.549660 17 H 5.636243 4.306294 3.881623 3.479389 2.182846 18 H 6.467735 4.411690 3.384433 2.778045 2.165088 19 C 5.046351 3.036670 2.445948 2.933899 2.545670 20 N 5.071339 2.489411 1.473268 2.509475 2.946979 21 C 6.489416 3.788742 2.459192 3.128708 3.812483 22 H 7.066786 4.529775 3.386421 4.121938 4.567637 23 H 7.059307 4.355730 2.873166 2.961673 3.619583 24 H 6.737815 3.957821 2.658923 3.490531 4.499257 25 H 4.229312 2.751103 2.770807 3.437215 2.864950 26 H 5.949844 4.025568 3.375060 3.885202 3.495425 27 C 5.655257 4.394485 3.944926 2.651195 1.556672 28 C 6.281040 4.936592 4.395350 2.886228 2.592293 29 C 5.672939 4.237772 3.807941 2.471685 2.863516 30 C 5.078016 3.164941 2.599151 1.507298 2.512354 31 H 5.056116 3.173379 2.786972 2.247084 3.447801 32 H 6.122730 4.976388 4.695381 3.479496 3.915215 33 O 6.864964 6.020687 5.704923 4.257887 3.793381 34 C 7.989395 7.140096 6.716617 5.225067 4.586361 35 O 8.528358 7.401070 6.775747 5.269830 4.586849 36 C 8.710246 8.250094 8.003191 6.557441 5.882567 37 H 8.233561 8.111449 8.056347 6.714315 5.880228 38 H 8.920812 8.479724 8.259430 6.816657 6.351645 39 H 9.687767 9.164438 8.831428 7.355867 6.630586 40 H 7.207777 5.557711 4.734273 3.171278 3.082381 41 H 6.573250 5.225666 4.603842 3.331225 2.221044 42 O 5.209390 4.733001 4.742688 3.710859 2.417714 43 H 6.034490 3.522370 2.155995 1.101842 2.178627 44 H 4.935195 2.154888 1.097031 2.171770 3.447218 45 H 2.849252 1.098875 2.174166 3.070775 3.753726 46 H 2.912110 1.096555 2.154928 3.492317 3.801802 47 O 5.698563 6.419889 6.906182 6.365981 4.907389 48 H 6.718050 8.244693 9.017680 8.417741 7.211340 49 H 7.247865 8.206980 8.699096 7.827116 6.603216 50 H 7.581191 8.705342 9.258989 8.563703 7.178345 16 17 18 19 20 16 C 0.000000 17 H 1.097240 0.000000 18 H 1.099234 1.766254 0.000000 19 C 1.539850 2.171108 2.184958 0.000000 20 N 2.530053 3.453660 2.891593 1.469767 0.000000 21 C 3.227689 4.200888 3.072871 2.449350 1.456956 22 H 3.662912 4.467646 3.468623 2.686143 2.089142 23 H 3.057594 4.048369 2.558934 2.817350 2.177674 24 H 4.182606 5.201089 4.050585 3.385506 2.092509 25 H 2.159416 2.427917 3.070881 1.096815 2.091916 26 H 2.177616 2.551570 2.475624 1.095457 2.089746 27 C 2.574074 2.751722 2.837495 3.932946 4.455871 28 C 3.843284 4.236361 3.895948 5.072585 5.222227 29 C 4.321442 4.941135 4.508073 5.191780 4.965812 30 C 3.857879 4.678390 4.109555 4.377852 3.874902 31 H 4.715646 5.584499 5.000145 4.966573 4.200841 32 H 5.397600 5.978105 5.585988 6.240801 5.947883 33 O 5.028053 5.200770 5.139265 6.318195 6.578626 34 C 5.548187 5.554588 5.499114 6.982950 7.406373 35 O 5.256100 5.232096 5.002066 6.758749 7.257430 36 C 6.893764 6.795588 6.932617 8.309127 8.768235 37 H 6.894701 6.681315 7.089946 8.262480 8.818885 38 H 7.507812 7.528305 7.555976 8.857753 9.163986 39 H 7.488851 7.319962 7.423415 8.963774 9.494192 40 H 4.046935 4.511667 3.791546 5.320201 5.410074 41 H 2.618043 2.595432 2.564480 4.139302 4.834638 42 O 3.335677 3.114659 3.892774 4.554235 5.276964 43 H 2.686322 3.717546 2.492203 3.172602 2.667186 44 H 3.895599 4.914104 4.184869 3.358632 2.067565 45 H 4.584707 5.306337 5.307041 4.094512 3.353595 46 H 4.033995 4.646663 4.849573 3.055874 2.508861 47 O 5.153984 4.356819 5.917316 5.983807 7.103339 48 H 7.909761 7.305308 8.689498 8.711306 9.582418 49 H 7.351919 6.770733 7.959214 8.411176 9.280915 50 H 7.605384 6.825955 8.267545 8.541820 9.606191 21 22 23 24 25 21 C 0.000000 22 H 1.095931 0.000000 23 H 1.105999 1.774729 0.000000 24 H 1.096073 1.769329 1.776181 0.000000 25 H 3.343552 3.532629 3.856181 4.144867 0.000000 26 H 2.558212 2.334058 2.931023 3.575557 1.756437 27 C 5.136075 5.876403 4.700897 5.823041 4.234086 28 C 5.727313 6.621264 5.185236 6.194981 5.453713 29 C 5.526735 6.541889 5.154946 5.755175 5.504933 30 C 4.453724 5.506331 4.251042 4.571037 4.715815 31 H 4.749206 5.826877 4.699195 4.624729 5.235390 32 H 6.496695 7.538624 6.135189 6.622995 6.498367 33 O 7.157626 8.034314 6.619043 7.629510 6.573027 34 C 7.871586 8.661955 7.213036 8.436816 7.303048 35 O 7.556262 8.258906 6.790233 8.193170 7.210734 36 C 9.318899 10.117734 8.697809 9.868111 8.518490 37 H 9.520456 10.293120 8.998306 10.110201 8.333787 38 H 9.701867 10.572475 9.094138 10.146927 9.068703 39 H 9.959124 10.705468 9.265715 10.552474 9.225376 40 H 5.637551 6.505312 4.915302 6.094276 5.889117 41 H 5.317248 5.932384 4.735949 6.110267 4.575189 42 O 6.202756 6.874461 5.927152 6.916502 4.517922 43 H 2.737573 3.734882 2.231802 3.099938 3.949076 44 H 2.545781 3.529043 3.007585 2.270396 3.740844 45 H 4.476419 5.297291 5.020546 4.409554 3.847757 46 H 3.821161 4.346715 4.607535 3.966802 2.586813 47 O 8.235731 8.625296 8.184398 9.077971 5.488891 48 H 10.808145 11.355340 10.776588 11.495450 8.133344 49 H 10.355808 10.952023 10.148997 11.069860 8.041244 50 H 10.721383 11.163585 10.591279 11.532547 8.062190 26 27 28 29 30 26 H 0.000000 27 C 4.742479 0.000000 28 C 5.932337 1.555288 0.000000 29 C 6.167130 2.578790 1.505337 0.000000 30 C 5.371612 2.980179 2.476963 1.335834 0.000000 31 H 5.960224 4.047616 3.473528 2.107620 1.089220 32 H 7.233799 3.495661 2.215541 1.086741 2.123008 33 O 7.178528 2.479318 1.444985 2.380309 3.625195 34 C 7.716852 3.079227 2.381972 3.611884 4.804385 35 O 7.355476 3.106782 2.692361 4.107165 5.132231 36 C 9.068787 4.382492 3.704879 4.700959 5.976895 37 H 9.044487 4.426415 4.016433 4.957995 6.177026 38 H 9.681293 4.944437 3.981876 4.681021 6.010338 39 H 9.640627 5.086899 4.506679 5.622567 6.877649 40 H 6.056096 2.139519 1.098762 2.139500 2.931976 41 H 4.742385 1.090241 2.165641 3.443926 3.858905 42 O 5.377494 1.462380 2.483272 3.351349 3.869321 43 H 3.905850 3.022692 3.125011 2.925460 2.128217 44 H 4.143349 4.784180 4.961255 4.142454 2.819833 45 H 5.074183 4.971944 5.219334 4.235221 3.142346 46 H 3.858838 5.261234 5.948362 5.319828 4.219069 47 O 6.546646 4.445964 5.593981 6.364820 6.727917 48 H 9.439058 6.545112 7.131391 7.638030 8.260053 49 H 9.137123 5.615099 6.055473 6.794725 7.618664 50 H 9.118035 6.379676 7.162543 7.979545 8.629527 31 32 33 34 35 31 H 0.000000 32 H 2.463659 0.000000 33 O 4.476231 2.499682 0.000000 34 C 5.714727 3.755817 1.354487 0.000000 35 O 6.121338 4.461970 2.266080 1.212178 0.000000 36 C 6.786411 4.573206 2.356329 1.508921 2.422574 37 H 6.978174 4.864834 2.670556 2.138872 3.081760 38 H 6.687511 4.304933 2.585542 2.152838 3.165059 39 H 7.725831 5.541289 3.282706 2.135875 2.578227 40 H 3.897156 2.778315 2.057202 2.509598 2.403392 41 H 4.946187 4.333711 2.924102 3.050643 2.670919 42 O 4.821401 4.040704 2.691888 3.234728 3.558329 43 H 2.812244 3.909289 4.567349 5.356518 5.190936 44 H 2.640802 4.895595 6.279390 7.337016 7.411893 45 H 2.795481 4.772197 6.214062 7.439733 7.825816 46 H 4.178237 6.071690 7.049221 8.123050 8.324013 47 O 7.545283 6.938544 5.469296 5.643682 5.919821 48 H 8.877113 7.787956 6.458833 6.667611 7.376160 49 H 8.357383 6.927246 5.197848 5.163037 5.849972 50 H 9.408719 8.283999 6.533878 6.436110 6.891768 36 37 38 39 40 36 C 0.000000 37 H 1.095367 0.000000 38 H 1.094319 1.765586 0.000000 39 H 1.090611 1.786890 1.792647 0.000000 40 H 3.955158 4.501034 4.240041 4.564572 0.000000 41 H 4.415804 4.553958 5.133473 4.909387 2.279371 42 O 4.146860 3.828033 4.787748 4.903234 3.322418 43 H 6.785787 7.092122 7.061975 7.477690 3.014863 44 H 8.623132 8.756471 8.772955 9.464666 5.194304 45 H 8.466792 8.344955 8.558547 9.439402 5.874341 46 H 9.243781 9.065276 9.519257 10.136406 6.529383 47 O 5.978190 5.198090 6.763432 6.500005 6.380702 48 H 6.303602 5.237556 6.788977 6.859993 8.067107 49 H 4.681370 3.611222 5.266270 5.143605 6.880178 50 H 6.144552 5.136858 6.868863 6.474523 7.946977 41 42 43 44 45 41 H 0.000000 42 O 2.039444 0.000000 43 H 3.399932 4.324002 0.000000 44 H 5.443249 5.671950 2.475701 0.000000 45 H 5.899042 5.289814 3.984121 2.301863 0.000000 46 H 5.999631 5.541532 4.272646 2.609755 1.753764 47 O 4.608490 3.124512 7.063835 7.957506 7.084892 48 H 6.939493 5.089268 9.253433 9.938640 8.561860 49 H 5.869102 4.241391 8.525663 9.610641 8.561174 50 H 6.492709 4.975070 9.257080 10.259987 9.208588 46 47 48 49 50 46 H 0.000000 47 O 6.854714 0.000000 48 H 8.781431 3.178961 0.000000 49 H 8.890785 3.066969 1.765554 0.000000 50 H 9.214362 2.590384 1.793606 1.784060 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.800747 -2.301513 -0.585809 2 6 0 -3.300955 -2.252842 -0.743884 3 8 0 -2.706682 -2.183243 0.494126 4 6 0 -1.319612 -2.054188 0.540665 5 6 0 -0.653894 -0.942487 0.040163 6 6 0 0.724152 -0.854137 0.154315 7 6 0 1.478782 -1.743166 0.899066 8 6 0 0.805441 -2.858059 1.426849 9 6 0 -0.565986 -3.018052 1.220018 10 1 0 -1.088418 -3.879858 1.624628 11 1 0 1.346041 -3.595330 2.015157 12 6 0 2.916629 -1.376761 1.210791 13 6 0 3.401589 -0.037853 0.578269 14 6 0 2.267466 1.032276 0.455839 15 6 0 1.196908 0.426520 -0.488004 16 6 0 1.842162 0.176558 -1.874587 17 1 0 1.113640 -0.293716 -2.546922 18 1 0 2.107048 1.148184 -2.315148 19 6 0 3.087233 -0.720789 -1.749270 20 7 0 4.046114 -0.288812 -0.722548 21 6 0 4.932282 0.780077 -1.164026 22 1 0 5.491700 0.440094 -2.042962 23 1 0 4.437663 1.731677 -1.434290 24 1 0 5.658156 0.998540 -0.372346 25 1 0 2.764726 -1.741853 -1.511745 26 1 0 3.613975 -0.776241 -2.708173 27 6 0 -0.157219 1.185319 -0.605441 28 6 0 -0.343362 2.261830 0.501533 29 6 0 0.412686 1.995172 1.775631 30 6 0 1.639723 1.467520 1.755242 31 1 0 2.201196 1.343354 2.680300 32 1 0 -0.058414 2.324921 2.697768 33 8 0 -1.736520 2.426550 0.847891 34 6 0 -2.507842 3.093385 -0.043752 35 8 0 -2.088073 3.573587 -1.074565 36 6 0 -3.941584 3.141003 0.424178 37 1 0 -4.356877 2.127423 0.428226 38 1 0 -3.999481 3.523956 1.447667 39 1 0 -4.522375 3.772755 -0.248878 40 1 0 -0.003378 3.211188 0.065176 41 1 0 -0.295545 1.658548 -1.577833 42 8 0 -1.206985 0.170633 -0.522032 43 1 0 2.717645 1.916022 -0.024150 44 1 0 4.182858 0.366708 1.233575 45 1 0 3.015239 -1.304203 2.302825 46 1 0 3.617642 -2.158457 0.894617 47 8 0 -2.691732 -2.272693 -1.782295 48 1 0 -5.087032 -3.051896 0.157080 49 1 0 -5.162916 -1.330772 -0.229125 50 1 0 -5.259064 -2.526896 -1.549320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2681279 0.1754473 0.1296528 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2683.3861322639 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.04D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010340 -0.000534 -0.002937 Ang= 1.23 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) = -1244.94175948 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104027 -0.000367985 -0.000175677 2 6 0.000319722 0.001122953 -0.000136548 3 8 -0.000454595 -0.000353122 -0.000086320 4 6 0.000382356 0.000291558 -0.000196834 5 6 -0.000113872 0.000002862 0.000278711 6 6 0.000649527 -0.000358327 -0.000302063 7 6 -0.000364736 -0.000024810 0.000374767 8 6 0.000361835 0.000543816 0.000679480 9 6 -0.000175951 0.000505714 -0.000692843 10 1 -0.000000745 -0.000022556 -0.000000965 11 1 -0.000030660 0.000019613 -0.000086913 12 6 0.000147475 -0.000452466 0.000186001 13 6 0.000307486 0.000227934 0.000094669 14 6 -0.000492969 -0.000371474 0.000001164 15 6 -0.000018706 0.000063484 0.000632465 16 6 -0.000013475 -0.000287396 -0.000496098 17 1 0.000029846 -0.000020177 0.000021009 18 1 -0.000076322 0.000110057 0.000027442 19 6 0.000092762 0.000337644 0.000350021 20 7 -0.000502229 -0.000051212 -0.000202344 21 6 0.000005012 -0.000275263 0.000346341 22 1 0.000021436 -0.000025422 -0.000146026 23 1 0.000070640 0.000080913 0.000000172 24 1 -0.000009792 0.000059616 -0.000036889 25 1 0.000093126 -0.000181396 -0.000030247 26 1 0.000029711 0.000039322 0.000060066 27 6 -0.000449599 -0.000080421 -0.000222382 28 6 0.000473049 -0.000635564 -0.001692814 29 6 -0.000161072 -0.000004936 0.000720938 30 6 0.000558489 0.000151010 -0.000234232 31 1 -0.000045154 -0.000081628 -0.000092217 32 1 0.000040918 -0.000001337 -0.000159915 33 8 -0.000309382 0.000258354 0.001149281 34 6 -0.000358642 0.000003481 -0.000076847 35 8 0.000304318 0.000212171 0.000378166 36 6 0.000156073 -0.000238033 -0.000353000 37 1 0.000061507 0.000008803 0.000082326 38 1 -0.000003670 0.000097410 -0.000039534 39 1 0.000058834 0.000073215 0.000014811 40 1 -0.000098489 0.000164277 0.000147333 41 1 -0.000039838 -0.000025514 0.000090835 42 8 -0.000145439 -0.000597048 -0.000102042 43 1 -0.000061984 0.000253130 -0.000154591 44 1 0.000034941 0.000201500 -0.000035979 45 1 -0.000160132 -0.000130178 -0.000021726 46 1 0.000036675 0.000095377 0.000026789 47 8 -0.000082749 -0.000312137 0.000000012 48 1 -0.000034608 -0.000056861 0.000106237 49 1 0.000068827 0.000083699 -0.000025813 50 1 0.000004271 -0.000052653 0.000031820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692814 RMS 0.000314772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161488 RMS 0.000158401 Search for a local minimum. Step number 19 out of a maximum of 300 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 DE= -1.89D-04 DEPred=-1.50D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 1.3982D+00 1.1704D+00 Trust test= 1.26D+00 RLast= 3.90D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 0 -1 0 1 1 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00124 0.00465 0.00545 0.00556 0.00711 Eigenvalues --- 0.00732 0.00857 0.01083 0.01251 0.01275 Eigenvalues --- 0.01451 0.01768 0.01847 0.02119 0.02186 Eigenvalues --- 0.02218 0.02379 0.02439 0.02500 0.02673 Eigenvalues --- 0.02783 0.02786 0.02821 0.02825 0.03094 Eigenvalues --- 0.03405 0.03615 0.03806 0.04220 0.04245 Eigenvalues --- 0.04401 0.04601 0.04799 0.04948 0.04990 Eigenvalues --- 0.05342 0.05472 0.05610 0.05721 0.05862 Eigenvalues --- 0.06263 0.06608 0.06814 0.06851 0.07144 Eigenvalues --- 0.07172 0.07331 0.07395 0.07471 0.07638 Eigenvalues --- 0.07970 0.08012 0.08267 0.08600 0.09405 Eigenvalues --- 0.09624 0.09795 0.10440 0.11117 0.12308 Eigenvalues --- 0.14288 0.15257 0.15671 0.15831 0.15950 Eigenvalues --- 0.15986 0.15995 0.15999 0.16000 0.16003 Eigenvalues --- 0.16007 0.16037 0.16070 0.16211 0.16585 Eigenvalues --- 0.16921 0.17411 0.17857 0.19827 0.21533 Eigenvalues --- 0.22538 0.22769 0.23668 0.23821 0.24505 Eigenvalues --- 0.24825 0.24966 0.24995 0.25099 0.25735 Eigenvalues --- 0.25854 0.26357 0.26674 0.27405 0.27658 Eigenvalues --- 0.28177 0.29043 0.29864 0.30172 0.30514 Eigenvalues --- 0.30901 0.31420 0.31749 0.31819 0.31928 Eigenvalues --- 0.31949 0.31981 0.32040 0.32069 0.32108 Eigenvalues --- 0.32122 0.32149 0.32151 0.32189 0.32215 Eigenvalues --- 0.32226 0.32268 0.32305 0.32397 0.32590 Eigenvalues --- 0.32929 0.33326 0.33343 0.33443 0.33532 Eigenvalues --- 0.34022 0.35052 0.35731 0.37221 0.38919 Eigenvalues --- 0.43574 0.45942 0.47714 0.50162 0.51892 Eigenvalues --- 0.52498 0.53635 0.54199 0.55163 0.55875 Eigenvalues --- 0.56024 0.64259 0.99453 1.00099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.42848069D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53118 -0.98949 0.33695 0.09384 0.02752 Iteration 1 RMS(Cart)= 0.03084946 RMS(Int)= 0.00013809 Iteration 2 RMS(Cart)= 0.00037588 RMS(Int)= 0.00001264 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85138 0.00003 0.00009 -0.00010 -0.00001 2.85137 R2 2.06743 -0.00009 -0.00009 0.00003 -0.00006 2.06737 R3 2.07072 -0.00002 -0.00008 -0.00005 -0.00013 2.07059 R4 2.06076 -0.00002 0.00009 -0.00011 -0.00002 2.06074 R5 2.59841 -0.00010 0.00019 -0.00016 0.00004 2.59844 R6 2.27541 0.00012 -0.00004 0.00011 0.00007 2.27548 R7 2.63397 0.00030 0.00028 0.00010 0.00038 2.63435 R8 2.62499 0.00077 0.00046 0.00027 0.00073 2.62573 R9 2.64461 0.00036 0.00075 0.00016 0.00090 2.64551 R10 2.61838 0.00019 0.00010 -0.00028 -0.00015 2.61823 R11 2.57794 0.00056 0.00153 0.00037 0.00190 2.57984 R12 2.61472 0.00040 -0.00024 0.00008 -0.00013 2.61459 R13 2.85102 0.00036 0.00026 -0.00004 0.00026 2.85128 R14 2.65567 0.00076 0.00083 0.00044 0.00127 2.65694 R15 2.86518 0.00020 0.00039 0.00010 0.00048 2.86567 R16 2.63831 0.00089 0.00078 0.00070 0.00146 2.63977 R17 2.05444 -0.00004 -0.00002 -0.00009 -0.00011 2.05433 R18 2.05221 -0.00002 -0.00001 -0.00004 -0.00005 2.05216 R19 2.94455 -0.00025 -0.00046 -0.00079 -0.00127 2.94328 R20 2.07657 -0.00018 -0.00030 0.00006 -0.00024 2.07633 R21 2.07219 0.00006 0.00018 -0.00001 0.00018 2.07237 R22 2.95572 0.00016 0.00065 0.00066 0.00130 2.95702 R23 2.78407 0.00025 0.00005 0.00043 0.00048 2.78455 R24 2.07309 -0.00005 -0.00011 -0.00004 -0.00015 2.07294 R25 2.92991 -0.00007 -0.00190 -0.00093 -0.00280 2.92711 R26 2.84838 0.00036 0.00009 0.00006 0.00015 2.84853 R27 2.08218 -0.00027 -0.00040 -0.00042 -0.00082 2.08136 R28 2.92843 -0.00005 -0.00024 0.00049 0.00025 2.92868 R29 2.94168 0.00029 0.00009 0.00040 0.00051 2.94219 R30 2.07348 -0.00004 -0.00001 -0.00015 -0.00016 2.07333 R31 2.07725 -0.00008 -0.00017 -0.00003 -0.00020 2.07705 R32 2.90989 0.00029 0.00087 0.00076 0.00163 2.91153 R33 2.77746 -0.00018 0.00031 -0.00060 -0.00028 2.77717 R34 2.07268 -0.00016 -0.00027 -0.00025 -0.00052 2.07216 R35 2.07011 -0.00001 0.00002 0.00008 0.00010 2.07021 R36 2.75325 0.00020 0.00028 0.00054 0.00082 2.75407 R37 2.07101 -0.00009 -0.00003 -0.00012 -0.00015 2.07086 R38 2.09004 -0.00008 -0.00037 0.00018 -0.00019 2.08985 R39 2.07128 -0.00003 -0.00007 -0.00010 -0.00017 2.07111 R40 2.93907 0.00027 0.00134 0.00236 0.00369 2.94275 R41 2.06026 0.00003 0.00037 0.00005 0.00042 2.06068 R42 2.76350 -0.00006 -0.00066 0.00035 -0.00033 2.76317 R43 2.84468 0.00016 0.00087 -0.00039 0.00047 2.84514 R44 2.73063 -0.00116 -0.00086 -0.00150 -0.00236 2.72827 R45 2.07636 -0.00009 -0.00036 -0.00011 -0.00047 2.07589 R46 2.52436 -0.00027 -0.00023 -0.00042 -0.00067 2.52369 R47 2.05364 0.00010 0.00001 0.00050 0.00050 2.05415 R48 2.05833 -0.00011 -0.00001 -0.00013 -0.00014 2.05819 R49 2.55961 -0.00020 -0.00025 0.00027 0.00002 2.55963 R50 2.29068 -0.00023 -0.00070 -0.00004 -0.00074 2.28994 R51 2.85145 0.00036 0.00161 -0.00022 0.00139 2.85284 R52 2.06994 -0.00003 0.00001 0.00005 0.00006 2.07001 R53 2.06796 -0.00002 -0.00021 0.00002 -0.00019 2.06778 R54 2.06096 -0.00008 0.00002 -0.00018 -0.00016 2.06079 A1 1.93196 -0.00015 -0.00033 -0.00045 -0.00078 1.93118 A2 1.91139 0.00010 0.00006 0.00014 0.00020 1.91159 A3 1.90906 -0.00002 0.00008 0.00007 0.00016 1.90922 A4 1.87560 -0.00002 -0.00017 -0.00030 -0.00047 1.87512 A5 1.92647 0.00008 0.00007 0.00005 0.00012 1.92659 A6 1.90899 0.00001 0.00029 0.00050 0.00079 1.90979 A7 1.91442 0.00017 0.00055 -0.00011 0.00045 1.91486 A8 2.20524 -0.00014 -0.00020 -0.00025 -0.00044 2.20479 A9 2.16353 -0.00003 -0.00038 0.00036 -0.00001 2.16352 A10 2.05425 0.00058 0.00127 0.00052 0.00179 2.05605 A11 2.14004 -0.00003 0.00011 0.00002 0.00013 2.14016 A12 2.08098 0.00000 0.00030 0.00010 0.00039 2.08137 A13 2.05786 0.00004 -0.00022 0.00002 -0.00019 2.05767 A14 2.09207 0.00007 -0.00009 -0.00019 -0.00027 2.09180 A15 2.22333 0.00008 0.00135 0.00080 0.00211 2.22544 A16 1.96617 -0.00015 -0.00116 -0.00050 -0.00163 1.96454 A17 2.14814 0.00003 0.00103 0.00074 0.00171 2.14985 A18 1.90784 0.00002 -0.00043 -0.00004 -0.00053 1.90732 A19 2.21889 -0.00004 0.00054 0.00023 0.00071 2.21959 A20 2.03820 0.00006 -0.00035 -0.00017 -0.00050 2.03770 A21 2.06303 -0.00019 -0.00101 -0.00069 -0.00169 2.06135 A22 2.17595 0.00013 0.00147 0.00083 0.00228 2.17823 A23 2.10126 -0.00010 -0.00010 -0.00028 -0.00037 2.10089 A24 2.09785 0.00014 0.00034 0.00046 0.00080 2.09865 A25 2.08393 -0.00003 -0.00023 -0.00016 -0.00039 2.08354 A26 2.11995 -0.00009 0.00016 0.00017 0.00033 2.12028 A27 2.05824 0.00003 -0.00006 -0.00012 -0.00018 2.05805 A28 2.10401 0.00006 -0.00009 -0.00002 -0.00011 2.10390 A29 2.00352 0.00017 0.00030 0.00016 0.00043 2.00396 A30 1.88113 -0.00001 -0.00006 -0.00027 -0.00031 1.88082 A31 1.95487 -0.00008 0.00003 -0.00004 -0.00001 1.95486 A32 1.89520 -0.00008 -0.00152 -0.00037 -0.00188 1.89332 A33 1.87186 -0.00004 0.00083 0.00063 0.00147 1.87332 A34 1.85068 0.00002 0.00035 -0.00015 0.00020 1.85087 A35 1.97578 0.00004 -0.00097 0.00039 -0.00058 1.97520 A36 1.92645 0.00004 0.00179 0.00012 0.00190 1.92835 A37 1.87135 -0.00011 -0.00089 -0.00104 -0.00192 1.86943 A38 1.94405 -0.00009 -0.00066 -0.00024 -0.00089 1.94316 A39 1.88687 0.00008 0.00010 0.00057 0.00065 1.88752 A40 1.85322 0.00003 0.00069 0.00017 0.00086 1.85408 A41 1.85564 0.00004 0.00017 -0.00022 -0.00004 1.85560 A42 2.01758 -0.00007 -0.00219 0.00026 -0.00195 2.01563 A43 1.86148 0.00001 -0.00003 -0.00037 -0.00040 1.86108 A44 1.92842 0.00002 -0.00001 0.00162 0.00163 1.93004 A45 1.90740 -0.00005 0.00089 -0.00149 -0.00060 1.90680 A46 1.89030 0.00004 0.00127 0.00001 0.00128 1.89158 A47 1.86381 -0.00001 0.00146 0.00123 0.00271 1.86652 A48 1.95465 0.00002 -0.00233 -0.00118 -0.00351 1.95114 A49 1.74498 0.00000 -0.00108 -0.00039 -0.00148 1.74351 A50 1.89675 0.00004 0.00068 -0.00037 0.00031 1.89705 A51 2.04443 0.00005 0.00137 0.00107 0.00245 2.04688 A52 1.95339 -0.00010 -0.00039 -0.00039 -0.00080 1.95259 A53 1.91871 0.00000 0.00003 0.00021 0.00023 1.91894 A54 1.89270 0.00010 0.00135 0.00008 0.00144 1.89414 A55 1.93677 -0.00006 -0.00114 -0.00040 -0.00154 1.93523 A56 1.86843 -0.00002 0.00022 0.00006 0.00028 1.86871 A57 1.91448 0.00006 0.00004 -0.00016 -0.00012 1.91436 A58 1.93144 -0.00007 -0.00043 0.00023 -0.00020 1.93124 A59 1.99664 0.00007 0.00006 0.00017 0.00024 1.99688 A60 1.89903 -0.00003 -0.00031 -0.00043 -0.00075 1.89828 A61 1.92522 0.00001 -0.00015 0.00095 0.00080 1.92603 A62 1.89037 -0.00003 0.00068 -0.00132 -0.00063 1.88974 A63 1.88879 -0.00005 -0.00014 -0.00002 -0.00017 1.88862 A64 1.85858 0.00004 -0.00014 0.00066 0.00052 1.85910 A65 1.96215 -0.00004 0.00027 0.00001 0.00029 1.96244 A66 1.99179 -0.00009 -0.00078 0.00023 -0.00055 1.99123 A67 1.98315 0.00017 -0.00070 0.00073 0.00003 1.98317 A68 1.90275 -0.00003 -0.00011 0.00016 0.00006 1.90281 A69 2.01890 -0.00006 -0.00070 -0.00024 -0.00094 2.01796 A70 1.90727 -0.00006 0.00007 -0.00027 -0.00019 1.90708 A71 1.87467 0.00003 0.00027 -0.00001 0.00026 1.87493 A72 1.87870 0.00008 0.00031 0.00046 0.00077 1.87947 A73 1.87672 0.00005 0.00023 -0.00004 0.00018 1.87691 A74 1.96905 -0.00011 0.00200 0.00079 0.00283 1.97189 A75 1.97060 0.00003 -0.00035 -0.00031 -0.00067 1.96993 A76 1.85659 0.00002 -0.00146 -0.00107 -0.00253 1.85406 A77 1.89567 0.00008 0.00034 0.00030 0.00065 1.89632 A78 1.93238 0.00000 -0.00044 0.00012 -0.00035 1.93203 A79 1.83482 -0.00002 -0.00033 0.00009 -0.00023 1.83459 A80 2.00390 -0.00003 0.00057 0.00186 0.00245 2.00636 A81 1.94432 0.00009 -0.00092 0.00062 -0.00032 1.94400 A82 1.85287 -0.00007 -0.00005 0.00030 0.00026 1.85314 A83 1.87711 -0.00009 0.00030 -0.00296 -0.00267 1.87444 A84 1.91111 -0.00003 0.00108 -0.00155 -0.00041 1.91070 A85 1.87028 0.00015 -0.00116 0.00181 0.00065 1.87093 A86 2.11577 0.00019 0.00349 0.00249 0.00602 2.12179 A87 2.03389 -0.00021 -0.00274 -0.00172 -0.00442 2.02946 A88 2.13057 0.00002 -0.00107 -0.00057 -0.00161 2.12896 A89 2.10571 -0.00011 0.00158 0.00095 0.00257 2.10828 A90 2.07664 0.00012 -0.00078 -0.00028 -0.00106 2.07558 A91 2.10083 -0.00001 -0.00084 -0.00067 -0.00151 2.09932 A92 2.03461 -0.00037 -0.00065 -0.00034 -0.00098 2.03363 A93 2.16232 -0.00061 -0.00228 0.00009 -0.00219 2.16013 A94 1.93102 0.00015 0.00030 -0.00051 -0.00020 1.93081 A95 2.18983 0.00046 0.00196 0.00043 0.00239 2.19222 A96 1.90942 -0.00012 -0.00097 -0.00074 -0.00171 1.90771 A97 1.92981 0.00007 0.00030 0.00002 0.00031 1.93012 A98 1.91018 0.00009 0.00123 0.00005 0.00128 1.91146 A99 1.87581 -0.00006 -0.00056 -0.00024 -0.00080 1.87501 A100 1.91388 0.00003 -0.00059 0.00049 -0.00010 1.91378 A101 1.92443 -0.00001 0.00052 0.00042 0.00094 1.92537 A102 1.87405 0.00010 -0.00054 0.00009 -0.00043 1.87362 D1 -0.84804 -0.00022 -0.01011 -0.00702 -0.01713 -0.86517 D2 2.29156 0.00016 -0.00560 -0.00593 -0.01154 2.28002 D3 1.21683 -0.00027 -0.01049 -0.00757 -0.01806 1.19877 D4 -1.92675 0.00011 -0.00598 -0.00649 -0.01247 -1.93922 D5 -2.97447 -0.00022 -0.01004 -0.00683 -0.01687 -2.99134 D6 0.16513 0.00017 -0.00554 -0.00575 -0.01128 0.15385 D7 -3.07958 0.00028 0.00562 0.00036 0.00597 -3.07361 D8 0.06395 -0.00010 0.00123 -0.00069 0.00054 0.06449 D9 1.11643 0.00001 0.00058 0.00073 0.00131 1.11774 D10 -2.12703 0.00007 0.00277 0.00246 0.00523 -2.12179 D11 3.10587 0.00003 0.00033 0.00066 0.00099 3.10687 D12 0.02998 0.00001 -0.00169 -0.00158 -0.00328 0.02670 D13 0.06486 -0.00002 -0.00186 -0.00106 -0.00291 0.06195 D14 -3.01103 -0.00004 -0.00388 -0.00330 -0.00718 -3.01822 D15 -3.01296 -0.00002 -0.00200 -0.00175 -0.00375 -3.01671 D16 0.08111 -0.00004 -0.00181 -0.00107 -0.00288 0.07823 D17 0.03156 0.00003 0.00010 -0.00010 0.00000 0.03156 D18 3.12563 0.00001 0.00030 0.00058 0.00088 3.12651 D19 -0.14900 0.00003 0.00377 0.00245 0.00624 -0.14276 D20 3.12201 -0.00009 -0.00472 -0.00466 -0.00937 3.11264 D21 2.93604 0.00006 0.00559 0.00443 0.01003 2.94607 D22 -0.07613 -0.00006 -0.00290 -0.00269 -0.00558 -0.08171 D23 2.91294 0.00009 -0.00253 0.00152 -0.00100 2.91194 D24 -0.16692 0.00005 -0.00445 -0.00059 -0.00505 -0.17197 D25 0.12624 -0.00006 -0.00375 -0.00256 -0.00633 0.11991 D26 -2.90331 -0.00005 -0.00499 -0.00239 -0.00742 -2.91073 D27 3.11446 0.00010 0.00625 0.00586 0.01210 3.12656 D28 0.08490 0.00010 0.00501 0.00603 0.01102 0.09592 D29 2.40005 0.00007 0.00987 0.00595 0.01581 2.41586 D30 -1.80876 0.00013 0.01030 0.00561 0.01589 -1.79287 D31 0.26257 0.00002 0.00826 0.00444 0.01268 0.27525 D32 -0.60548 -0.00007 0.00089 -0.00157 -0.00068 -0.60616 D33 1.46890 -0.00001 0.00132 -0.00192 -0.00060 1.46830 D34 -2.74296 -0.00012 -0.00072 -0.00308 -0.00381 -2.74677 D35 -0.02557 0.00007 0.00196 0.00139 0.00336 -0.02221 D36 3.13458 0.00001 0.00088 0.00004 0.00092 3.13550 D37 2.99593 0.00004 0.00311 0.00110 0.00422 3.00015 D38 -0.12711 -0.00001 0.00203 -0.00026 0.00178 -0.12533 D39 -0.05026 -0.00008 -0.00936 -0.00734 -0.01670 -0.06696 D40 2.06371 -0.00008 -0.01115 -0.00790 -0.01905 2.04466 D41 -2.19029 -0.00010 -0.01074 -0.00828 -0.01900 -2.20929 D42 -3.07018 -0.00007 -0.01056 -0.00708 -0.01766 -3.08784 D43 -0.95622 -0.00007 -0.01235 -0.00764 -0.02000 -0.97622 D44 1.07296 -0.00009 -0.01194 -0.00801 -0.01996 1.05301 D45 -0.05139 -0.00005 -0.00019 -0.00009 -0.00028 -0.05167 D46 3.13896 -0.00003 -0.00039 -0.00078 -0.00117 3.13778 D47 3.07179 0.00001 0.00089 0.00126 0.00215 3.07395 D48 -0.02104 0.00002 0.00068 0.00057 0.00126 -0.01979 D49 0.56748 0.00000 0.00744 0.00454 0.01200 0.57948 D50 -1.62506 0.00005 0.00764 0.00446 0.01212 -1.61294 D51 2.64685 0.00005 0.00639 0.00478 0.01119 2.65804 D52 -1.53876 -0.00004 0.00843 0.00505 0.01349 -1.52527 D53 2.55188 0.00001 0.00863 0.00498 0.01361 2.56549 D54 0.54061 0.00001 0.00738 0.00529 0.01268 0.55328 D55 2.75163 -0.00002 0.00835 0.00509 0.01344 2.76507 D56 0.55909 0.00004 0.00855 0.00502 0.01356 0.57265 D57 -1.45219 0.00004 0.00730 0.00533 0.01263 -1.43956 D58 -1.08196 -0.00001 -0.00133 0.00043 -0.00090 -1.08286 D59 1.06490 0.00001 -0.00267 0.00252 -0.00012 1.06478 D60 -3.11596 0.00003 -0.00242 0.00243 0.00000 -3.11596 D61 1.10112 0.00001 -0.00022 0.00070 0.00048 1.10160 D62 -3.03520 0.00003 -0.00156 0.00280 0.00126 -3.03394 D63 -0.93288 0.00004 -0.00132 0.00270 0.00138 -0.93150 D64 3.13082 0.00005 0.00030 0.00111 0.00141 3.13223 D65 -1.00551 0.00007 -0.00104 0.00321 0.00220 -1.00331 D66 1.09682 0.00009 -0.00080 0.00311 0.00232 1.09913 D67 1.21130 0.00000 0.00011 0.00069 0.00080 1.21210 D68 -2.78055 0.00012 -0.00137 0.00196 0.00059 -2.77996 D69 -0.99906 -0.00002 0.00052 0.00027 0.00079 -0.99828 D70 1.29227 0.00010 -0.00096 0.00154 0.00058 1.29284 D71 -3.04924 -0.00009 0.00035 -0.00038 -0.00003 -3.04927 D72 -0.75791 0.00003 -0.00113 0.00089 -0.00024 -0.75815 D73 1.03629 -0.00001 -0.00269 -0.00217 -0.00486 1.03143 D74 -1.07538 -0.00005 -0.00113 -0.00127 -0.00241 -1.07779 D75 2.97327 0.00001 -0.00233 -0.00128 -0.00361 2.96966 D76 -1.16560 0.00003 -0.00008 -0.00338 -0.00345 -1.16905 D77 3.00592 -0.00001 0.00148 -0.00248 -0.00100 3.00492 D78 0.77137 0.00005 0.00028 -0.00249 -0.00220 0.76918 D79 3.03927 -0.00001 -0.00220 -0.00345 -0.00564 3.03363 D80 0.92760 -0.00005 -0.00064 -0.00255 -0.00319 0.92442 D81 -1.30694 0.00001 -0.00184 -0.00255 -0.00439 -1.31133 D82 -2.74234 -0.00007 0.00797 0.00438 0.01234 -2.73000 D83 0.39681 -0.00001 0.01026 0.00505 0.01530 0.41211 D84 -0.63442 -0.00004 0.00661 0.00554 0.01215 -0.62227 D85 2.50474 0.00001 0.00890 0.00621 0.01511 2.51985 D86 1.45424 -0.00006 0.00848 0.00469 0.01317 1.46741 D87 -1.68980 -0.00001 0.01077 0.00536 0.01614 -1.67365 D88 1.04343 -0.00004 -0.00081 -0.00004 -0.00085 1.04258 D89 3.08076 -0.00001 0.00024 0.00020 0.00044 3.08120 D90 -1.07754 -0.00008 -0.00012 0.00029 0.00016 -1.07738 D91 3.09824 -0.00002 0.00005 0.00054 0.00059 3.09884 D92 -1.14762 0.00001 0.00111 0.00078 0.00188 -1.14573 D93 0.97727 -0.00005 0.00074 0.00087 0.00161 0.97888 D94 -0.89994 0.00000 0.00213 0.00137 0.00349 -0.89644 D95 1.13739 0.00003 0.00318 0.00160 0.00478 1.14217 D96 -3.02091 -0.00004 0.00281 0.00169 0.00451 -3.01640 D97 1.77018 -0.00005 -0.01091 -0.00462 -0.01554 1.75464 D98 -2.35538 0.00000 -0.00912 -0.00383 -0.01296 -2.36834 D99 -0.35174 0.00000 -0.01057 -0.00453 -0.01510 -0.36684 D100 -0.23378 -0.00005 -0.01258 -0.00631 -0.01890 -0.25268 D101 1.92385 -0.00001 -0.01079 -0.00552 -0.01632 1.90752 D102 -2.35570 -0.00001 -0.01223 -0.00622 -0.01847 -2.37416 D103 -2.44075 -0.00006 -0.01438 -0.00636 -0.02075 -2.46150 D104 -0.28312 -0.00002 -0.01259 -0.00558 -0.01817 -0.30129 D105 1.72052 -0.00002 -0.01403 -0.00627 -0.02031 1.70021 D106 -0.86957 -0.00001 -0.00006 -0.00008 -0.00015 -0.86971 D107 1.24680 -0.00003 0.00064 -0.00199 -0.00135 1.24545 D108 -3.00360 0.00000 0.00020 -0.00091 -0.00072 -3.00432 D109 -2.99302 0.00000 0.00063 0.00003 0.00066 -2.99236 D110 -0.87666 -0.00002 0.00133 -0.00188 -0.00055 -0.87721 D111 1.15613 0.00001 0.00089 -0.00080 0.00009 1.15622 D112 1.23251 0.00003 0.00060 -0.00009 0.00051 1.23302 D113 -2.93432 0.00001 0.00129 -0.00199 -0.00070 -2.93501 D114 -0.90153 0.00004 0.00085 -0.00091 -0.00006 -0.90159 D115 0.87640 0.00006 0.00032 -0.00035 -0.00003 0.87636 D116 -1.41927 0.00007 0.00184 -0.00137 0.00047 -1.41880 D117 -1.24473 0.00008 0.00018 0.00106 0.00124 -1.24350 D118 2.74279 0.00009 0.00170 0.00004 0.00174 2.74452 D119 3.03017 0.00008 0.00006 0.00098 0.00105 3.03121 D120 0.73450 0.00009 0.00158 -0.00004 0.00155 0.73605 D121 2.97629 0.00007 -0.00624 0.00522 -0.00103 2.97527 D122 -1.19289 0.00005 -0.00645 0.00516 -0.00130 -1.19419 D123 0.92730 0.00003 -0.00659 0.00472 -0.00187 0.92543 D124 -1.02583 0.00009 -0.00727 0.00615 -0.00112 -1.02694 D125 1.08817 0.00007 -0.00748 0.00609 -0.00139 1.08678 D126 -3.07482 0.00004 -0.00762 0.00566 -0.00196 -3.07678 D127 -0.45948 0.00010 0.01897 0.01266 0.03162 -0.42786 D128 -2.59840 0.00017 0.01888 0.01471 0.03358 -2.56482 D129 1.65450 -0.00001 0.02077 0.01206 0.03281 1.68731 D130 -2.65800 0.00008 0.01769 0.01226 0.02994 -2.62806 D131 1.48627 0.00015 0.01760 0.01431 0.03190 1.51817 D132 -0.54402 -0.00002 0.01949 0.01166 0.03113 -0.51288 D133 1.61897 0.00006 0.01812 0.01191 0.03004 1.64901 D134 -0.51995 0.00013 0.01803 0.01396 0.03200 -0.48795 D135 -2.55024 -0.00005 0.01993 0.01131 0.03123 -2.51900 D136 0.33186 -0.00003 0.00965 0.00337 0.01302 0.34488 D137 -1.81328 0.00009 0.00840 0.00301 0.01139 -1.80190 D138 2.42590 0.00000 0.00839 0.00254 0.01092 2.43682 D139 0.66296 -0.00005 -0.01371 -0.01064 -0.02436 0.63860 D140 -2.55958 -0.00003 -0.01660 -0.00803 -0.02464 -2.58421 D141 2.83769 -0.00003 -0.01429 -0.01083 -0.02513 2.81256 D142 -0.38485 0.00000 -0.01719 -0.00822 -0.02541 -0.41026 D143 -1.41884 0.00008 -0.01489 -0.01113 -0.02603 -1.44487 D144 1.64181 0.00011 -0.01779 -0.00852 -0.02631 1.61550 D145 -1.29985 -0.00011 -0.00940 0.00536 -0.00405 -1.30390 D146 2.77311 -0.00007 -0.00972 0.00470 -0.00503 2.76808 D147 0.71977 -0.00007 -0.01063 0.00710 -0.00352 0.71625 D148 -0.07564 0.00002 -0.00020 0.00067 0.00047 -0.07517 D149 3.06842 -0.00003 -0.00253 -0.00001 -0.00253 3.06589 D150 -3.13176 0.00001 0.00292 -0.00205 0.00087 -3.13089 D151 0.01230 -0.00005 0.00059 -0.00273 -0.00214 0.01016 D152 -0.03222 -0.00004 0.00914 -0.00570 0.00344 -0.02878 D153 3.10332 0.00007 0.00836 -0.00471 0.00366 3.10697 D154 -1.15172 -0.00001 -0.00334 -0.00164 -0.00498 -1.15670 D155 0.91090 -0.00012 -0.00444 -0.00238 -0.00682 0.90408 D156 3.03412 -0.00003 -0.00279 -0.00181 -0.00460 3.02952 D157 1.98370 0.00010 -0.00414 -0.00063 -0.00477 1.97893 D158 -2.23687 -0.00001 -0.00524 -0.00137 -0.00661 -2.24348 D159 -0.11365 0.00008 -0.00359 -0.00081 -0.00439 -0.11804 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.147209 0.001800 NO RMS Displacement 0.030852 0.001200 NO Predicted change in Energy=-2.601214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229379 -0.083182 -0.244813 2 6 0 0.056136 -0.175060 1.251267 3 8 0 1.272982 -0.010477 1.870075 4 6 0 1.321240 -0.147665 3.256506 5 6 0 1.038322 -1.345683 3.900982 6 6 0 1.143997 -1.428669 5.279958 7 6 0 1.678760 -0.419138 6.060453 8 6 0 1.988403 0.787786 5.409090 9 6 0 1.780838 0.921818 4.034207 10 1 0 2.015705 1.853902 3.528880 11 1 0 2.405949 1.620757 5.969102 12 6 0 2.022408 -0.737171 7.502801 13 6 0 1.636122 -2.173326 7.965504 14 6 0 1.751930 -3.239357 6.825889 15 6 0 0.745999 -2.813479 5.727704 16 6 0 -0.682919 -2.835805 6.327333 17 1 0 -1.408537 -2.494986 5.578284 18 1 0 -0.940724 -3.874712 6.576919 19 6 0 -0.767851 -1.939480 7.577607 20 7 0 0.291493 -2.176777 8.568190 21 6 0 0.032638 -3.316751 9.438498 22 1 0 -0.911101 -3.152720 9.970795 23 1 0 -0.038396 -4.297834 8.933085 24 1 0 0.829409 -3.388081 10.187662 25 1 0 -0.716093 -0.890163 7.263517 26 1 0 -1.735870 -2.068646 8.073986 27 6 0 0.815517 -3.565241 4.366055 28 6 0 2.123906 -4.392015 4.194135 29 6 0 3.292781 -3.908510 5.010675 30 6 0 3.130125 -3.417433 6.241890 31 1 0 3.996063 -3.139163 6.841017 32 1 0 4.277690 -4.054079 4.574385 33 8 0 2.546613 -4.427575 2.814125 34 6 0 1.838163 -5.231029 1.985133 35 8 0 0.911479 -5.922870 2.347127 36 6 0 2.360382 -5.130314 0.572259 37 1 0 2.169590 -4.122947 0.186626 38 1 0 3.442597 -5.290381 0.549720 39 1 0 1.855795 -5.865157 -0.055945 40 1 0 1.875473 -5.421959 4.484348 41 1 0 -0.037585 -4.224294 4.201807 42 8 0 0.711355 -2.540842 3.327884 43 1 0 1.431523 -4.199978 7.259066 44 1 0 2.331814 -2.452426 8.766393 45 1 0 3.107227 -0.612114 7.624342 46 1 0 1.555837 -0.032260 8.201407 47 8 0 -0.977096 -0.366451 1.839262 48 1 0 0.804163 0.808314 -0.512586 49 1 0 0.789040 -0.954475 -0.602869 50 1 0 -0.750871 -0.060672 -0.722080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508878 0.000000 3 O 2.359480 1.375037 0.000000 4 C 3.668182 2.371123 1.394038 0.000000 5 C 4.408619 3.058764 2.441808 1.389475 0.000000 6 C 5.759337 4.357216 3.695296 2.401405 1.385507 7 C 6.478423 5.081413 4.229767 2.839655 2.435562 8 C 5.984930 4.684893 3.697794 2.440040 2.780060 9 C 4.661230 3.452897 2.410510 1.399944 2.389695 10 H 4.602610 3.625482 2.603686 2.136057 3.366168 11 H 6.801001 5.568173 4.554839 3.414980 3.866173 12 C 7.979234 6.577528 5.728641 4.343981 3.783095 13 C 8.588186 7.181254 6.477966 5.135866 4.190787 14 C 7.891416 6.583468 5.934236 4.741788 3.556728 15 C 6.587289 5.241722 4.797482 3.680256 2.361523 16 C 7.183476 5.778600 5.628071 4.546727 3.327208 17 H 6.512145 5.123514 5.207124 4.283953 3.181408 18 H 7.891823 6.560771 6.479752 5.480191 4.180101 19 C 8.101270 6.619268 6.360973 5.123164 4.139133 20 N 9.058478 7.589441 7.107807 5.778551 4.799093 21 C 10.210837 8.769351 8.351702 7.065453 5.963270 22 H 10.727601 9.264566 8.959106 7.687352 6.626331 23 H 10.102911 8.718746 8.365839 7.162127 5.932670 24 H 10.959879 9.527886 8.988171 7.667015 6.613424 25 H 7.610530 6.103676 5.815452 4.556113 3.819963 26 H 8.775346 7.303865 7.195677 6.020316 5.062883 27 C 5.807616 4.666036 4.367556 3.628593 2.278678 28 C 6.469895 5.542459 5.032216 4.420173 3.247240 29 C 7.185940 6.208677 5.397928 4.594349 3.589162 30 C 7.849132 6.698411 5.845434 4.782883 3.761334 31 H 8.586962 7.453471 6.474111 5.380749 4.539670 32 H 7.441876 6.626569 5.717716 5.073211 4.275790 33 O 5.796588 5.169998 4.692986 4.473799 3.599202 34 C 5.836196 5.410823 5.252317 5.265377 4.405239 35 O 6.425370 5.913530 5.942614 5.860706 4.835411 36 C 5.539163 5.506827 5.392541 5.754285 5.210726 37 H 4.502251 4.602821 4.533246 5.093793 4.773824 38 H 6.170168 6.174689 5.859005 6.186628 5.707200 39 H 6.009338 6.109401 6.190840 6.629314 6.062275 40 H 7.319640 6.425943 6.039996 5.443615 4.202042 41 H 6.082147 5.011064 4.991074 4.399876 3.087794 42 O 4.363091 3.215366 2.973782 2.470699 1.365194 43 H 8.642995 7.361067 6.827758 5.696832 4.424741 44 H 9.551722 8.175709 7.392120 6.057395 5.154631 45 H 8.395558 7.079284 6.069433 4.741672 4.322256 46 H 8.549896 7.111536 6.337685 4.951808 4.526208 47 O 2.424705 1.204133 2.278271 2.709022 3.044914 48 H 1.094004 2.153543 2.562672 3.922668 4.916719 49 H 1.095708 2.140667 2.690870 3.978562 4.527677 50 H 1.090495 2.135051 3.289038 4.486687 5.121052 6 7 8 9 10 6 C 0.000000 7 C 1.383581 0.000000 8 C 2.375367 1.405993 0.000000 9 C 2.735370 2.431924 1.396908 0.000000 10 H 3.821181 3.418933 2.161606 1.085955 0.000000 11 H 3.371415 2.167561 1.087105 2.150139 2.482203 12 C 2.488133 1.516445 2.590420 3.852498 4.744023 13 C 2.829993 2.590022 3.927790 5.005592 6.003856 14 C 2.457250 2.923163 4.275642 5.010958 6.072984 15 C 1.508833 2.591069 3.822852 4.229807 5.313326 16 C 2.532716 3.389548 4.594513 5.044627 6.091574 17 H 2.782348 3.751405 4.726989 4.922483 5.902399 18 H 3.465731 4.366855 5.628721 6.072807 7.130781 19 C 3.032372 3.255626 4.442677 5.219054 6.207264 20 N 3.478346 3.361926 4.652746 5.690030 6.679366 21 C 4.700365 4.745215 6.075226 7.087174 8.098876 22 H 5.403678 5.428686 6.689085 7.687098 8.667799 23 H 4.793276 5.122980 6.510759 7.386027 8.442075 24 H 5.293753 5.154597 6.451037 7.572678 8.557165 25 H 2.772080 2.721130 3.683573 4.466138 5.379603 26 H 4.063225 4.293587 5.397322 6.134324 7.079456 27 C 2.346926 3.676159 4.627357 4.601703 5.613237 28 C 3.304641 4.411921 5.322106 5.327297 6.282178 29 C 3.292324 3.985325 4.890331 5.154758 6.085395 30 C 2.970724 3.336039 4.436322 5.052083 6.032357 31 H 3.673823 3.657555 4.637029 5.410819 6.310528 32 H 4.148571 4.709101 5.420445 5.593354 6.412012 33 O 4.128087 5.230620 5.851960 5.539947 6.344265 34 C 5.078945 6.307768 6.926196 6.485331 7.253339 35 O 5.371537 6.683456 7.454415 7.102942 7.943176 36 C 6.110990 7.264989 7.652268 6.996374 7.592081 37 H 5.852607 6.961391 7.170932 6.356466 6.849604 38 H 6.524686 7.563617 7.916582 7.313993 7.870971 39 H 6.975740 8.191507 8.610798 7.924518 8.512369 40 H 4.136958 5.248907 6.279238 6.360431 7.339669 41 H 3.220880 4.569422 5.539234 5.460515 6.450837 42 O 2.287947 3.592275 4.128201 3.692249 4.588628 43 H 3.417557 3.973985 5.348861 6.062552 7.134776 44 H 3.822854 3.447151 4.678502 5.838037 6.787925 45 H 3.164991 2.126854 2.849356 4.123266 4.903618 46 H 3.264113 2.179098 2.942214 4.280940 5.059802 47 O 4.179203 4.987465 4.782272 3.752816 4.091655 48 H 6.218774 6.743620 6.038966 4.651893 4.346785 49 H 5.912572 6.743741 6.373194 5.099668 5.144224 50 H 6.440994 7.213485 6.768660 5.476962 5.421273 11 12 13 14 15 11 H 0.000000 12 C 2.838866 0.000000 13 C 4.355838 1.557514 0.000000 14 C 4.978206 2.606204 1.564786 0.000000 15 C 4.740903 3.015169 2.491961 1.548961 0.000000 16 C 5.434187 3.620053 2.915551 2.517916 1.549793 17 H 5.625156 4.308719 3.882298 3.478385 2.183069 18 H 6.462959 4.413793 3.385708 2.777777 2.166198 19 C 5.033446 3.039192 2.446269 2.933267 2.545144 20 N 5.064331 2.490699 1.473522 2.509494 2.946239 21 C 6.484466 3.789504 2.459328 3.128527 3.812107 22 H 7.057085 4.531153 3.386554 4.121853 4.567810 23 H 7.056185 4.355565 2.872936 2.960729 3.618433 24 H 6.735740 3.957152 2.657894 3.489223 4.497594 25 H 4.210389 2.753189 2.769875 3.435312 2.862793 26 H 5.932697 4.027870 3.375361 3.884978 3.495639 27 C 5.656308 4.392464 3.945485 2.652141 1.556941 28 C 6.275626 4.931070 4.402697 2.897088 2.596581 29 C 5.681360 4.228703 3.806100 2.473255 2.863446 30 C 5.097275 3.162394 2.598210 1.507378 2.512609 31 H 5.093676 3.178496 2.786868 2.246420 3.450863 32 H 6.136156 4.966265 4.691993 3.480302 3.916896 33 O 6.823195 5.989787 5.696257 4.258831 3.786352 34 C 7.946154 7.118522 6.719762 5.235180 4.587396 35 O 8.500498 7.396392 6.793405 5.288376 4.596085 36 C 8.643203 8.212572 7.995524 6.561541 5.878143 37 H 8.153713 8.062974 8.037198 6.710811 5.868974 38 H 8.843538 8.431725 8.244588 6.815816 6.341782 39 H 9.625112 9.135570 8.832979 7.366496 6.632871 40 H 7.217046 5.574933 4.767531 3.203409 3.102549 41 H 6.577143 5.224955 4.601433 3.325398 2.220982 42 O 5.212158 4.733077 4.743183 3.715745 2.415505 43 H 6.041066 3.521304 2.155977 1.101406 2.176556 44 H 4.941776 2.152788 1.096953 2.172805 3.446564 45 H 2.866588 1.098747 2.172078 3.062150 3.744148 46 H 2.904883 1.096649 2.155518 3.495135 3.809229 47 O 5.696453 6.419512 6.901055 6.369272 4.906830 48 H 6.725925 8.253428 9.025539 8.434164 7.215399 49 H 7.241341 8.201847 8.695985 7.831621 6.598022 50 H 7.587136 8.706170 9.253927 8.563872 7.170654 16 17 18 19 20 16 C 0.000000 17 H 1.097158 0.000000 18 H 1.099128 1.766286 0.000000 19 C 1.540713 2.171718 2.185494 0.000000 20 N 2.530857 3.454113 2.892490 1.469617 0.000000 21 C 3.228417 4.201611 3.073661 2.449607 1.457389 22 H 3.664331 4.469252 3.469949 2.686973 2.089498 23 H 3.056612 4.047498 2.558270 2.816249 2.177352 24 H 4.182617 5.201191 4.050635 3.385568 2.092678 25 H 2.159414 2.427951 3.070735 1.096539 2.091119 26 H 2.178999 2.552928 2.476962 1.095508 2.089529 27 C 2.573713 2.749793 2.840435 3.932457 4.456497 28 C 3.853646 4.241785 3.916275 5.081837 5.234249 29 C 4.323248 4.941925 4.514070 5.191816 4.966139 30 C 3.858094 4.678753 4.110129 4.377522 3.874110 31 H 4.716860 5.587411 4.998264 4.967563 4.199184 32 H 5.400431 5.980950 5.592330 6.240861 5.946805 33 O 5.030531 5.197951 5.160019 6.314036 6.577303 34 C 5.563061 5.562169 5.535910 6.992951 7.420059 35 O 5.283381 5.251023 5.051411 6.785681 7.288293 36 C 6.902704 6.797793 6.966332 8.309161 8.771464 37 H 6.892156 6.672573 7.111365 8.247586 8.807124 38 H 7.511699 7.525569 7.585825 8.851418 9.160777 39 H 7.507881 7.332016 7.468418 8.975833 9.509305 40 H 4.078008 4.533055 3.834552 5.355658 5.451418 41 H 2.619583 2.600905 2.564960 4.141218 4.833830 42 O 3.320797 3.091980 3.881340 4.539805 5.269690 43 H 2.683274 3.714562 2.489715 3.169947 2.665861 44 H 3.896743 4.914883 4.186430 3.359203 2.068375 45 H 4.581729 5.303177 5.303541 4.096378 3.356691 46 H 4.047721 4.661900 4.861709 3.070202 2.516356 47 O 5.130988 4.324013 5.895304 5.953722 7.082730 48 H 7.891484 7.273688 8.673894 8.687510 9.572570 49 H 7.330332 6.738632 7.941613 8.385364 9.265521 50 H 7.576293 6.786236 8.237617 8.509701 9.585069 21 22 23 24 25 21 C 0.000000 22 H 1.095850 0.000000 23 H 1.105899 1.774751 0.000000 24 H 1.095983 1.769689 1.776148 0.000000 25 H 3.343571 3.533631 3.854731 4.144731 0.000000 26 H 2.558765 2.335240 2.930657 3.576198 1.756596 27 C 5.138514 5.879157 4.703575 5.824318 4.230504 28 C 5.747429 6.642056 5.209804 6.213370 5.454326 29 C 5.530310 6.545734 5.160776 5.756756 5.500617 30 C 4.452288 5.505117 4.249372 4.567633 4.714256 31 H 4.742066 5.820305 4.690004 4.614076 5.238409 32 H 6.497978 7.540373 6.138915 6.621410 6.494587 33 O 7.171912 8.049781 6.643853 7.641884 6.554055 34 C 7.904241 8.697621 7.257159 8.467321 7.295799 35 O 7.606035 8.313594 6.849660 8.240503 7.221360 36 C 9.344389 10.146229 8.737881 9.891169 8.498030 37 H 9.529620 10.303492 9.022545 10.117155 8.298220 38 H 9.722829 10.596269 9.131444 10.165501 9.040558 39 H 9.998136 10.749351 9.319180 10.588714 9.216274 40 H 5.689600 6.558623 4.971701 6.144811 5.914150 41 H 5.315214 5.932328 4.731849 6.105849 4.577212 42 O 6.196958 6.865495 5.921775 6.912908 4.500173 43 H 2.736219 3.733378 2.229928 3.098127 3.945523 44 H 2.546565 3.529517 3.008524 2.269951 3.740192 45 H 4.478764 5.301649 5.019192 4.411922 3.850361 46 H 3.826017 4.353595 4.612164 3.966666 2.603325 47 O 8.214148 8.595899 8.164512 9.060325 5.455726 48 H 10.799792 11.337249 10.770486 11.493724 8.103320 49 H 10.343188 10.932755 10.138891 11.061628 8.009344 50 H 10.698284 11.132117 10.568036 11.514835 8.028638 26 27 28 29 30 26 H 0.000000 27 C 4.743219 0.000000 28 C 5.945515 1.557238 0.000000 29 C 6.168979 2.582674 1.505584 0.000000 30 C 5.371565 2.982953 2.481045 1.335478 0.000000 31 H 5.959973 4.052512 3.475715 2.106336 1.089145 32 H 7.235472 3.502714 2.213047 1.087007 2.121979 33 O 7.181250 2.479678 1.443737 2.377189 3.620835 34 C 7.736182 3.080494 2.380186 3.608168 4.803985 35 O 7.393268 3.105430 2.687924 4.101553 5.135054 36 C 9.079042 4.385082 3.703916 4.696989 5.972535 37 H 9.037877 4.428564 4.016791 4.957720 6.171433 38 H 9.685591 4.943892 3.978413 4.672487 6.000530 39 H 9.664850 5.091746 4.506130 5.618188 6.875899 40 H 6.096885 2.141238 1.098511 2.139231 2.946392 41 H 4.746025 1.090464 2.168002 3.441704 3.853225 42 O 5.360724 1.462205 2.484458 3.371359 3.887196 43 H 3.903723 3.025205 3.148027 2.933342 2.128913 44 H 4.144004 4.785446 4.970993 4.141142 2.818095 45 H 5.077328 4.958763 5.198162 4.210927 3.127541 46 H 3.872782 5.266874 5.948814 5.312538 4.216336 47 O 6.507303 4.453135 5.600608 6.390297 6.749881 48 H 9.405206 6.552043 7.137112 7.677765 8.299999 49 H 9.105183 5.613110 6.050603 6.819598 7.641830 50 H 9.075955 6.373751 7.155002 8.001342 8.650252 31 32 33 34 35 31 H 0.000000 32 H 2.460488 0.000000 33 O 4.469538 2.496926 0.000000 34 C 5.710695 3.747096 1.354499 0.000000 35 O 6.120354 4.447970 2.264434 1.211786 0.000000 36 C 6.777718 4.566329 2.356796 1.509659 2.424381 37 H 6.970276 4.868393 2.671833 2.138298 3.080638 38 H 6.671917 4.292290 2.583553 2.153634 3.168165 39 H 7.718800 5.530419 3.283470 2.137388 2.582599 40 H 3.906654 2.765836 2.056423 2.506775 2.397480 41 H 4.940977 4.334672 2.940250 3.073368 2.688071 42 O 4.846586 4.069692 2.681769 3.210885 3.527045 43 H 2.806592 3.915286 4.588325 5.389136 5.231248 44 H 2.635983 4.891284 6.275098 7.345054 7.434266 45 H 2.790986 4.745455 6.165243 7.399025 7.802208 46 H 4.178302 6.061254 7.023051 8.108574 8.329891 47 O 7.578773 6.977985 5.464395 5.622373 5.890538 48 H 8.935675 7.847645 6.443421 6.616753 7.314255 49 H 8.394599 6.970092 5.179511 5.107575 5.779482 50 H 9.445154 8.323837 6.515212 6.384724 6.822669 36 37 38 39 40 36 C 0.000000 37 H 1.095401 0.000000 38 H 1.094220 1.765017 0.000000 39 H 1.090524 1.786786 1.793081 0.000000 40 H 3.952801 4.499372 4.237273 4.561915 0.000000 41 H 4.443505 4.582965 5.156156 4.940220 2.274647 42 O 4.125303 3.807493 4.768421 4.879663 3.315631 43 H 6.814814 7.111264 7.088633 7.514134 3.064211 44 H 8.620657 8.742388 8.763649 9.471377 5.230897 45 H 8.408554 8.277966 8.488164 9.388682 5.874639 46 H 9.210936 9.019264 9.473965 10.114174 6.554964 47 O 5.953020 5.171470 6.741045 6.469378 6.379012 48 H 6.234261 5.164361 6.729332 6.771238 8.058124 49 H 4.613856 3.545199 5.212475 5.054888 6.857005 50 H 6.087404 5.084970 6.822939 6.397694 7.921362 41 42 43 44 45 41 H 0.000000 42 O 2.039280 0.000000 43 H 3.392006 4.327305 0.000000 44 H 5.439578 5.675481 2.477195 0.000000 45 H 5.886547 5.283914 3.976705 2.300499 0.000000 46 H 6.009072 5.545932 4.274732 2.603565 1.753866 47 O 4.620309 3.129671 7.061987 7.955207 7.085845 48 H 6.947028 5.096536 9.266885 9.953171 8.575041 49 H 5.870258 4.239506 8.529718 9.612860 8.554426 50 H 6.487619 4.969061 9.251778 10.259365 9.211503 46 47 48 49 50 46 H 0.000000 47 O 6.855970 0.000000 48 H 8.786653 3.175555 0.000000 49 H 8.885591 3.070669 1.765165 0.000000 50 H 9.216851 2.589431 1.793643 1.784495 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.793327 -2.295493 -0.597930 2 6 0 -3.291941 -2.255484 -0.742674 3 8 0 -2.708504 -2.164676 0.499132 4 6 0 -1.321986 -2.032613 0.558030 5 6 0 -0.652478 -0.927153 0.047777 6 6 0 0.724245 -0.835869 0.173990 7 6 0 1.475075 -1.716447 0.932365 8 6 0 0.797835 -2.824903 1.470407 9 6 0 -0.572821 -2.987645 1.255531 10 1 0 -1.098017 -3.844566 1.666816 11 1 0 1.334044 -3.555740 2.070535 12 6 0 2.912237 -1.345705 1.243363 13 6 0 3.406358 -0.027736 0.576541 14 6 0 2.279962 1.048696 0.431349 15 6 0 1.202969 0.429575 -0.493883 16 6 0 1.840978 0.144178 -1.877123 17 1 0 1.106697 -0.335656 -2.536172 18 1 0 2.112751 1.102911 -2.340861 19 6 0 3.079667 -0.760838 -1.734318 20 7 0 4.044882 -0.313797 -0.720272 21 6 0 4.938611 0.738025 -1.188142 22 1 0 5.493544 0.373600 -2.059997 23 1 0 4.449873 1.686362 -1.479355 24 1 0 5.667106 0.969499 -0.402716 25 1 0 2.748793 -1.772717 -1.471595 26 1 0 3.603693 -0.843513 -2.692806 27 6 0 -0.148770 1.191023 -0.624519 28 6 0 -0.343461 2.277076 0.474379 29 6 0 0.434179 2.044297 1.742399 30 6 0 1.661904 1.519108 1.723210 31 1 0 2.233399 1.424826 2.645567 32 1 0 -0.026171 2.398531 2.661192 33 8 0 -1.733636 2.413313 0.839384 34 6 0 -2.531333 3.056202 -0.046641 35 8 0 -2.134403 3.533395 -1.087391 36 6 0 -3.959044 3.080563 0.443377 37 1 0 -4.354299 2.059066 0.458166 38 1 0 -4.008232 3.465882 1.466327 39 1 0 -4.562532 3.697701 -0.223096 40 1 0 -0.031464 3.228671 0.022880 41 1 0 -0.280294 1.656353 -1.601903 42 8 0 -1.198833 0.176934 -0.540646 43 1 0 2.735760 1.916069 -0.071651 44 1 0 4.192343 0.384994 1.220892 45 1 0 3.002769 -1.239780 2.333239 46 1 0 3.612590 -2.139416 0.956715 47 8 0 -2.673671 -2.291929 -1.775316 48 1 0 -5.089598 -3.043011 0.143881 49 1 0 -5.153321 -1.322494 -0.245434 50 1 0 -5.244408 -2.520416 -1.564944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2701905 0.1749691 0.1300550 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2684.6156137732 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.03D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004915 -0.000270 -0.000674 Ang= 0.57 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) = -1244.94180416 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047272 -0.000147013 -0.000062822 2 6 0.000225580 0.000230880 0.000049285 3 8 -0.000218101 -0.000179590 -0.000103784 4 6 0.000083468 0.000229481 -0.000067140 5 6 -0.000040425 -0.000185766 0.000147449 6 6 0.000262046 -0.000163981 -0.000275798 7 6 -0.000135353 0.000130658 0.000089155 8 6 0.000117713 0.000127918 0.000297481 9 6 -0.000109248 0.000102519 -0.000294879 10 1 0.000003762 -0.000015489 0.000007877 11 1 -0.000026291 0.000006741 -0.000034669 12 6 0.000030843 -0.000155639 0.000130627 13 6 0.000037640 -0.000004728 -0.000071786 14 6 -0.000113756 -0.000062089 0.000092480 15 6 0.000051330 0.000071659 0.000174925 16 6 -0.000085887 0.000019112 -0.000068614 17 1 0.000013026 -0.000016132 0.000006378 18 1 0.000010385 0.000021098 -0.000009886 19 6 0.000069914 0.000138352 0.000160536 20 7 -0.000231484 -0.000082806 -0.000046012 21 6 0.000061715 -0.000054558 0.000098821 22 1 0.000008562 -0.000011983 -0.000120036 23 1 0.000069436 -0.000018855 0.000014981 24 1 -0.000024841 0.000061501 0.000015339 25 1 0.000024604 -0.000065168 -0.000024745 26 1 0.000036576 0.000006416 -0.000011666 27 6 -0.000441574 -0.000026342 0.000056378 28 6 0.000222912 -0.000126680 -0.000956763 29 6 -0.000092696 -0.000031441 0.000258069 30 6 0.000182146 -0.000019811 0.000001244 31 1 -0.000016692 -0.000019375 -0.000015282 32 1 -0.000007263 0.000014619 -0.000043521 33 8 0.000091261 0.000077177 0.000521449 34 6 0.000049662 0.000284896 -0.000163738 35 8 -0.000137311 -0.000255010 0.000048168 36 6 -0.000077539 -0.000020358 0.000046478 37 1 0.000022634 0.000001791 0.000035344 38 1 0.000001908 -0.000004877 0.000000472 39 1 0.000019921 0.000004536 0.000046319 40 1 -0.000016024 0.000069967 0.000149780 41 1 0.000116953 0.000063953 0.000015057 42 8 -0.000029978 -0.000108085 -0.000148586 43 1 0.000054670 0.000030417 -0.000033274 44 1 -0.000030675 0.000035700 0.000030398 45 1 -0.000017822 -0.000029631 -0.000014913 46 1 0.000011808 0.000014015 -0.000033168 47 8 -0.000040754 -0.000031144 0.000055272 48 1 -0.000015513 0.000022873 0.000011085 49 1 0.000047212 0.000063371 -0.000002386 50 1 0.000028812 0.000006901 0.000042622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956763 RMS 0.000140816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530921 RMS 0.000060317 Search for a local minimum. Step number 20 out of a maximum of 300 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= -4.47D-05 DEPred=-2.60D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.9684D+00 4.6867D-01 Trust test= 1.72D+00 RLast= 1.56D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 0 -1 0 1 1 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00107 0.00436 0.00545 0.00555 0.00712 Eigenvalues --- 0.00736 0.00846 0.01081 0.01231 0.01259 Eigenvalues --- 0.01448 0.01760 0.01839 0.02086 0.02144 Eigenvalues --- 0.02216 0.02378 0.02450 0.02530 0.02672 Eigenvalues --- 0.02781 0.02783 0.02813 0.02821 0.03094 Eigenvalues --- 0.03404 0.03616 0.03794 0.04211 0.04247 Eigenvalues --- 0.04396 0.04593 0.04822 0.04950 0.04996 Eigenvalues --- 0.05343 0.05353 0.05596 0.05710 0.05854 Eigenvalues --- 0.06166 0.06624 0.06818 0.06860 0.07140 Eigenvalues --- 0.07184 0.07325 0.07393 0.07454 0.07639 Eigenvalues --- 0.07936 0.07998 0.08274 0.08616 0.09403 Eigenvalues --- 0.09629 0.09800 0.10429 0.11080 0.12287 Eigenvalues --- 0.14260 0.15045 0.15661 0.15832 0.15929 Eigenvalues --- 0.15988 0.15997 0.15999 0.16000 0.16006 Eigenvalues --- 0.16011 0.16037 0.16052 0.16219 0.16589 Eigenvalues --- 0.16857 0.17417 0.17913 0.19856 0.21461 Eigenvalues --- 0.22534 0.22782 0.23728 0.23865 0.24547 Eigenvalues --- 0.24730 0.24993 0.24997 0.25077 0.25665 Eigenvalues --- 0.25857 0.26315 0.26589 0.27391 0.27767 Eigenvalues --- 0.28236 0.29047 0.29904 0.30057 0.30454 Eigenvalues --- 0.30910 0.31488 0.31752 0.31816 0.31928 Eigenvalues --- 0.31958 0.31993 0.32046 0.32075 0.32084 Eigenvalues --- 0.32120 0.32145 0.32149 0.32187 0.32198 Eigenvalues --- 0.32222 0.32234 0.32283 0.32367 0.32697 Eigenvalues --- 0.32829 0.33325 0.33343 0.33391 0.33511 Eigenvalues --- 0.34047 0.35126 0.36059 0.37247 0.39146 Eigenvalues --- 0.42213 0.45897 0.47662 0.49963 0.51885 Eigenvalues --- 0.52788 0.53617 0.54197 0.55170 0.55851 Eigenvalues --- 0.55961 0.60411 0.99443 1.00959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.85311809D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53780 -0.65410 0.20709 -0.07512 -0.01566 Iteration 1 RMS(Cart)= 0.01794958 RMS(Int)= 0.00004890 Iteration 2 RMS(Cart)= 0.00012611 RMS(Int)= 0.00001366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85137 0.00001 -0.00002 0.00009 0.00007 2.85143 R2 2.06737 0.00001 -0.00003 0.00010 0.00008 2.06744 R3 2.07059 -0.00002 -0.00006 -0.00007 -0.00012 2.07046 R4 2.06074 -0.00004 -0.00003 -0.00010 -0.00014 2.06060 R5 2.59844 -0.00023 -0.00005 -0.00038 -0.00044 2.59801 R6 2.27548 0.00007 0.00006 0.00001 0.00007 2.27555 R7 2.63435 0.00001 0.00015 -0.00005 0.00009 2.63444 R8 2.62573 0.00024 0.00036 0.00009 0.00045 2.62618 R9 2.64551 0.00004 0.00033 -0.00003 0.00031 2.64582 R10 2.61823 0.00000 -0.00010 -0.00013 -0.00021 2.61801 R11 2.57984 0.00009 0.00075 0.00000 0.00077 2.58061 R12 2.61459 0.00017 0.00001 0.00002 0.00003 2.61462 R13 2.85128 0.00008 0.00011 -0.00016 -0.00006 2.85123 R14 2.65694 0.00017 0.00054 -0.00001 0.00052 2.65747 R15 2.86567 0.00010 0.00021 0.00036 0.00058 2.86624 R16 2.63977 0.00031 0.00069 0.00020 0.00089 2.64066 R17 2.05433 -0.00002 -0.00006 -0.00003 -0.00009 2.05424 R18 2.05216 -0.00002 -0.00003 -0.00002 -0.00005 2.05211 R19 2.94328 -0.00005 -0.00056 0.00008 -0.00047 2.94280 R20 2.07633 -0.00002 -0.00010 0.00007 -0.00002 2.07631 R21 2.07237 -0.00002 0.00006 -0.00009 -0.00003 2.07234 R22 2.95702 0.00001 0.00053 -0.00006 0.00047 2.95748 R23 2.78455 0.00004 0.00029 -0.00019 0.00009 2.78465 R24 2.07294 -0.00001 -0.00006 0.00004 -0.00002 2.07292 R25 2.92711 0.00009 -0.00103 0.00004 -0.00101 2.92610 R26 2.84853 0.00007 0.00016 -0.00040 -0.00023 2.84830 R27 2.08136 -0.00006 -0.00039 0.00009 -0.00030 2.08105 R28 2.92868 0.00000 0.00015 0.00016 0.00032 2.92900 R29 2.94219 0.00009 0.00029 -0.00005 0.00020 2.94240 R30 2.07333 -0.00002 -0.00009 -0.00001 -0.00010 2.07323 R31 2.07705 -0.00003 -0.00008 -0.00003 -0.00011 2.07694 R32 2.91153 0.00002 0.00072 -0.00026 0.00045 2.91198 R33 2.77717 -0.00010 -0.00025 -0.00014 -0.00039 2.77679 R34 2.07216 -0.00005 -0.00024 -0.00006 -0.00029 2.07187 R35 2.07021 -0.00004 0.00005 -0.00017 -0.00013 2.07008 R36 2.75407 0.00000 0.00039 -0.00026 0.00014 2.75420 R37 2.07086 -0.00007 -0.00009 -0.00018 -0.00027 2.07059 R38 2.08985 0.00000 -0.00005 0.00002 -0.00002 2.08983 R39 2.07111 -0.00001 -0.00008 0.00003 -0.00005 2.07106 R40 2.94275 0.00015 0.00164 0.00040 0.00202 2.94477 R41 2.06068 -0.00013 0.00016 -0.00052 -0.00036 2.06032 R42 2.76317 0.00002 -0.00007 0.00001 -0.00007 2.76310 R43 2.84514 0.00007 0.00010 0.00050 0.00061 2.84575 R44 2.72827 -0.00053 -0.00124 -0.00057 -0.00182 2.72645 R45 2.07589 -0.00002 -0.00018 0.00003 -0.00016 2.07573 R46 2.52369 -0.00005 -0.00031 0.00008 -0.00022 2.52347 R47 2.05415 0.00001 0.00027 -0.00014 0.00013 2.05427 R48 2.05819 -0.00003 -0.00009 0.00004 -0.00005 2.05813 R49 2.55963 0.00006 0.00005 0.00021 0.00026 2.55989 R50 2.28994 0.00027 -0.00024 0.00023 -0.00001 2.28993 R51 2.85284 -0.00014 0.00043 -0.00052 -0.00009 2.85275 R52 2.07001 -0.00002 0.00002 -0.00002 0.00000 2.07001 R53 2.06778 0.00000 -0.00006 -0.00001 -0.00007 2.06771 R54 2.06079 -0.00004 -0.00010 -0.00001 -0.00011 2.06068 A1 1.93118 -0.00003 -0.00033 -0.00023 -0.00056 1.93062 A2 1.91159 0.00005 0.00007 0.00047 0.00054 1.91213 A3 1.90922 -0.00003 0.00005 -0.00016 -0.00010 1.90911 A4 1.87512 -0.00002 -0.00022 -0.00015 -0.00036 1.87476 A5 1.92659 0.00001 0.00007 -0.00032 -0.00025 1.92634 A6 1.90979 0.00003 0.00037 0.00039 0.00076 1.91055 A7 1.91486 0.00003 0.00015 0.00009 0.00023 1.91510 A8 2.20479 0.00001 -0.00022 0.00025 0.00002 2.20482 A9 2.16352 -0.00005 0.00007 -0.00033 -0.00026 2.16326 A10 2.05605 -0.00002 0.00079 -0.00067 0.00012 2.05617 A11 2.14016 -0.00007 0.00003 -0.00020 -0.00017 2.13999 A12 2.08137 0.00003 0.00015 0.00021 0.00036 2.08173 A13 2.05767 0.00004 -0.00005 0.00007 0.00002 2.05769 A14 2.09180 -0.00002 -0.00013 -0.00025 -0.00039 2.09142 A15 2.22544 -0.00001 0.00084 0.00021 0.00105 2.22649 A16 1.96454 0.00003 -0.00062 0.00010 -0.00052 1.96402 A17 2.14985 0.00004 0.00070 0.00044 0.00113 2.15097 A18 1.90732 0.00001 -0.00017 0.00003 -0.00016 1.90715 A19 2.21959 -0.00004 0.00023 -0.00011 0.00009 2.21968 A20 2.03770 0.00002 -0.00018 -0.00010 -0.00029 2.03741 A21 2.06135 -0.00008 -0.00071 -0.00034 -0.00106 2.06029 A22 2.17823 0.00006 0.00091 0.00049 0.00141 2.17964 A23 2.10089 -0.00005 -0.00019 -0.00012 -0.00031 2.10057 A24 2.09865 0.00006 0.00039 0.00015 0.00054 2.09918 A25 2.08354 -0.00001 -0.00018 -0.00002 -0.00020 2.08334 A26 2.12028 -0.00002 0.00013 0.00012 0.00025 2.12053 A27 2.05805 0.00001 -0.00007 -0.00002 -0.00010 2.05796 A28 2.10390 0.00001 -0.00004 -0.00008 -0.00012 2.10378 A29 2.00396 0.00008 0.00021 0.00019 0.00038 2.00433 A30 1.88082 -0.00001 -0.00013 -0.00021 -0.00033 1.88049 A31 1.95486 -0.00006 -0.00004 -0.00026 -0.00030 1.95456 A32 1.89332 -0.00002 -0.00067 -0.00018 -0.00085 1.89247 A33 1.87332 -0.00001 0.00057 0.00021 0.00079 1.87411 A34 1.85087 0.00002 0.00001 0.00027 0.00027 1.85115 A35 1.97520 0.00000 -0.00010 -0.00026 -0.00037 1.97482 A36 1.92835 0.00002 0.00061 0.00061 0.00121 1.92956 A37 1.86943 -0.00002 -0.00087 0.00026 -0.00060 1.86882 A38 1.94316 -0.00001 -0.00036 -0.00010 -0.00045 1.94270 A39 1.88752 0.00003 0.00039 0.00002 0.00041 1.88792 A40 1.85408 -0.00002 0.00034 -0.00054 -0.00020 1.85388 A41 1.85560 -0.00001 -0.00006 -0.00022 -0.00029 1.85531 A42 2.01563 0.00001 -0.00057 -0.00035 -0.00090 2.01473 A43 1.86108 0.00001 -0.00011 0.00013 0.00002 1.86110 A44 1.93004 0.00001 0.00079 -0.00015 0.00063 1.93067 A45 1.90680 0.00001 -0.00055 0.00105 0.00050 1.90730 A46 1.89158 -0.00002 0.00044 -0.00035 0.00008 1.89166 A47 1.86652 0.00003 0.00108 0.00060 0.00169 1.86821 A48 1.95114 0.00002 -0.00131 -0.00037 -0.00169 1.94946 A49 1.74351 -0.00004 -0.00056 -0.00069 -0.00126 1.74225 A50 1.89705 -0.00002 0.00007 0.00001 0.00009 1.89714 A51 2.04688 0.00005 0.00095 0.00079 0.00171 2.04859 A52 1.95259 -0.00003 -0.00035 -0.00038 -0.00071 1.95188 A53 1.91894 -0.00001 0.00009 0.00009 0.00018 1.91912 A54 1.89414 0.00000 0.00053 -0.00036 0.00017 1.89431 A55 1.93523 0.00000 -0.00058 -0.00001 -0.00060 1.93463 A56 1.86871 0.00000 0.00008 0.00009 0.00018 1.86888 A57 1.91436 0.00003 -0.00007 0.00021 0.00014 1.91450 A58 1.93124 -0.00002 -0.00003 -0.00002 -0.00005 1.93119 A59 1.99688 0.00003 0.00012 0.00011 0.00022 1.99710 A60 1.89828 -0.00002 -0.00037 -0.00025 -0.00062 1.89766 A61 1.92603 -0.00002 0.00050 -0.00033 0.00017 1.92620 A62 1.88974 0.00000 -0.00051 0.00042 -0.00009 1.88965 A63 1.88862 -0.00001 -0.00006 0.00011 0.00006 1.88867 A64 1.85910 0.00002 0.00031 -0.00004 0.00026 1.85936 A65 1.96244 -0.00001 0.00004 0.00014 0.00017 1.96261 A66 1.99123 -0.00012 -0.00015 -0.00072 -0.00087 1.99036 A67 1.98317 0.00015 0.00024 0.00093 0.00117 1.98434 A68 1.90281 -0.00006 0.00003 -0.00058 -0.00055 1.90226 A69 2.01796 0.00004 -0.00036 0.00033 -0.00004 2.01793 A70 1.90708 -0.00004 -0.00014 -0.00007 -0.00021 1.90687 A71 1.87493 0.00002 0.00009 0.00010 0.00019 1.87511 A72 1.87947 0.00005 0.00037 0.00013 0.00050 1.87997 A73 1.87691 0.00001 0.00007 0.00010 0.00017 1.87708 A74 1.97189 -0.00007 0.00098 0.00033 0.00122 1.97311 A75 1.96993 0.00004 -0.00030 0.00052 0.00024 1.97017 A76 1.85406 0.00005 -0.00098 0.00015 -0.00083 1.85323 A77 1.89632 0.00002 0.00026 0.00012 0.00041 1.89673 A78 1.93203 -0.00002 -0.00004 -0.00116 -0.00116 1.93087 A79 1.83459 -0.00002 -0.00001 -0.00004 -0.00006 1.83453 A80 2.00636 -0.00001 0.00108 0.00009 0.00107 2.00743 A81 1.94400 0.00002 0.00006 0.00010 0.00021 1.94421 A82 1.85314 -0.00003 -0.00001 -0.00042 -0.00042 1.85272 A83 1.87444 0.00001 -0.00143 0.00051 -0.00090 1.87355 A84 1.91070 -0.00006 -0.00042 -0.00050 -0.00090 1.90980 A85 1.87093 0.00008 0.00076 0.00020 0.00094 1.87187 A86 2.12179 0.00010 0.00235 0.00142 0.00372 2.12551 A87 2.02946 -0.00008 -0.00172 -0.00095 -0.00265 2.02681 A88 2.12896 -0.00002 -0.00056 -0.00057 -0.00111 2.12785 A89 2.10828 -0.00005 0.00092 0.00032 0.00121 2.10949 A90 2.07558 0.00003 -0.00032 -0.00032 -0.00062 2.07497 A91 2.09932 0.00002 -0.00060 -0.00001 -0.00059 2.09873 A92 2.03363 -0.00014 -0.00036 -0.00040 -0.00075 2.03288 A93 2.16013 0.00007 -0.00073 0.00026 -0.00047 2.15966 A94 1.93081 -0.00002 -0.00016 0.00009 -0.00007 1.93075 A95 2.19222 -0.00005 0.00089 -0.00035 0.00054 2.19276 A96 1.90771 -0.00002 -0.00069 0.00006 -0.00063 1.90708 A97 1.93012 0.00000 0.00008 -0.00005 0.00003 1.93015 A98 1.91146 -0.00003 0.00044 -0.00019 0.00024 1.91170 A99 1.87501 0.00000 -0.00034 0.00019 -0.00016 1.87485 A100 1.91378 0.00004 0.00010 0.00015 0.00024 1.91402 A101 1.92537 0.00001 0.00038 -0.00013 0.00026 1.92562 A102 1.87362 -0.00004 -0.00010 -0.00072 -0.00086 1.87276 D1 -0.86517 -0.00006 -0.00703 -0.00540 -0.01243 -0.87760 D2 2.28002 -0.00001 -0.00471 -0.00623 -0.01094 2.26908 D3 1.19877 -0.00008 -0.00746 -0.00542 -0.01288 1.18589 D4 -1.93922 -0.00002 -0.00514 -0.00626 -0.01139 -1.95062 D5 -2.99134 -0.00003 -0.00694 -0.00475 -0.01169 -3.00302 D6 0.15385 0.00003 -0.00461 -0.00558 -0.01020 0.14365 D7 -3.07361 0.00002 0.00235 -0.00214 0.00021 -3.07340 D8 0.06449 -0.00004 0.00009 -0.00133 -0.00124 0.06325 D9 1.11774 0.00001 0.00043 0.00110 0.00153 1.11927 D10 -2.12179 0.00004 0.00210 0.00202 0.00412 -2.11767 D11 3.10687 0.00002 0.00046 0.00042 0.00088 3.10775 D12 0.02670 -0.00001 -0.00128 -0.00089 -0.00216 0.02454 D13 0.06195 -0.00001 -0.00120 -0.00050 -0.00169 0.06026 D14 -3.01822 -0.00004 -0.00294 -0.00181 -0.00474 -3.02295 D15 -3.01671 -0.00002 -0.00152 -0.00107 -0.00258 -3.01929 D16 0.07823 -0.00002 -0.00118 -0.00072 -0.00190 0.07633 D17 0.03156 0.00001 0.00008 -0.00020 -0.00013 0.03144 D18 3.12651 0.00001 0.00041 0.00014 0.00055 3.12706 D19 -0.14276 0.00002 0.00251 0.00121 0.00372 -0.13904 D20 3.11264 -0.00003 -0.00398 -0.00196 -0.00594 3.10670 D21 2.94607 0.00004 0.00406 0.00234 0.00639 2.95246 D22 -0.08171 -0.00001 -0.00243 -0.00083 -0.00328 -0.08499 D23 2.91194 0.00006 0.00016 0.00034 0.00051 2.91245 D24 -0.17197 0.00004 -0.00149 -0.00088 -0.00235 -0.17432 D25 0.11991 -0.00002 -0.00258 -0.00116 -0.00374 0.11616 D26 -2.91073 -0.00003 -0.00283 -0.00159 -0.00442 -2.91515 D27 3.12656 0.00005 0.00510 0.00262 0.00772 3.13428 D28 0.09592 0.00004 0.00484 0.00219 0.00704 0.10297 D29 2.41586 0.00003 0.00611 0.00279 0.00888 2.42474 D30 -1.79287 0.00003 0.00613 0.00297 0.00909 -1.78378 D31 0.27525 -0.00002 0.00487 0.00200 0.00688 0.28213 D32 -0.60616 -0.00004 -0.00075 -0.00059 -0.00135 -0.60751 D33 1.46830 -0.00003 -0.00073 -0.00041 -0.00115 1.46715 D34 -2.74677 -0.00008 -0.00199 -0.00138 -0.00335 -2.75012 D35 -0.02221 0.00002 0.00143 0.00047 0.00190 -0.02032 D36 3.13550 0.00000 0.00033 -0.00011 0.00022 3.13571 D37 3.00015 0.00002 0.00158 0.00087 0.00244 3.00259 D38 -0.12533 0.00000 0.00048 0.00029 0.00076 -0.12456 D39 -0.06696 -0.00002 -0.00671 -0.00291 -0.00962 -0.07657 D40 2.04466 -0.00001 -0.00753 -0.00317 -0.01070 2.03396 D41 -2.20929 -0.00003 -0.00761 -0.00312 -0.01073 -2.22003 D42 -3.08784 -0.00003 -0.00690 -0.00332 -0.01022 -3.09806 D43 -0.97622 -0.00001 -0.00772 -0.00359 -0.01131 -0.98753 D44 1.05301 -0.00003 -0.00780 -0.00354 -0.01134 1.04167 D45 -0.05167 -0.00001 -0.00021 0.00021 -0.00001 -0.05167 D46 3.13778 -0.00001 -0.00056 -0.00015 -0.00070 3.13708 D47 3.07395 0.00001 0.00088 0.00079 0.00167 3.07561 D48 -0.01979 0.00001 0.00054 0.00043 0.00097 -0.01882 D49 0.57948 0.00002 0.00457 0.00213 0.00670 0.58619 D50 -1.61294 0.00002 0.00464 0.00199 0.00663 -1.60631 D51 2.65804 0.00004 0.00441 0.00217 0.00659 2.66463 D52 -1.52527 0.00000 0.00509 0.00242 0.00750 -1.51777 D53 2.56549 -0.00001 0.00516 0.00227 0.00743 2.57292 D54 0.55328 0.00002 0.00493 0.00246 0.00739 0.56067 D55 2.76507 -0.00001 0.00512 0.00209 0.00720 2.77227 D56 0.57265 -0.00001 0.00519 0.00194 0.00713 0.57978 D57 -1.43956 0.00002 0.00496 0.00213 0.00709 -1.43247 D58 -1.08286 0.00000 -0.00012 -0.00021 -0.00032 -1.08318 D59 1.06478 0.00001 0.00048 -0.00080 -0.00032 1.06446 D60 -3.11596 -0.00001 0.00060 -0.00137 -0.00077 -3.11672 D61 1.10160 0.00002 0.00033 0.00031 0.00064 1.10224 D62 -3.03394 0.00003 0.00093 -0.00028 0.00064 -3.03330 D63 -0.93150 0.00001 0.00105 -0.00085 0.00020 -0.93130 D64 3.13223 0.00001 0.00077 -0.00039 0.00038 3.13262 D65 -1.00331 0.00001 0.00137 -0.00098 0.00038 -1.00293 D66 1.09913 0.00000 0.00148 -0.00155 -0.00006 1.09907 D67 1.21210 -0.00002 0.00022 -0.00008 0.00013 1.21223 D68 -2.77996 0.00008 0.00045 0.00072 0.00116 -2.77880 D69 -0.99828 -0.00003 0.00016 -0.00012 0.00004 -0.99824 D70 1.29284 0.00007 0.00039 0.00067 0.00107 1.29391 D71 -3.04927 -0.00004 -0.00031 0.00023 -0.00009 -3.04935 D72 -0.75815 0.00005 -0.00008 0.00103 0.00095 -0.75720 D73 1.03143 0.00003 -0.00187 -0.00034 -0.00219 1.02924 D74 -1.07779 0.00000 -0.00096 -0.00024 -0.00121 -1.07899 D75 2.96966 0.00002 -0.00133 -0.00038 -0.00172 2.96794 D76 -1.16905 0.00002 -0.00162 0.00034 -0.00128 -1.17033 D77 3.00492 -0.00001 -0.00071 0.00044 -0.00029 3.00462 D78 0.76918 0.00002 -0.00109 0.00030 -0.00081 0.76837 D79 3.03363 0.00003 -0.00229 0.00021 -0.00208 3.03156 D80 0.92442 0.00000 -0.00139 0.00030 -0.00109 0.92333 D81 -1.31133 0.00003 -0.00176 0.00017 -0.00160 -1.31293 D82 -2.73000 0.00002 0.00455 0.00324 0.00782 -2.72218 D83 0.41211 0.00001 0.00546 0.00379 0.00927 0.42138 D84 -0.62227 0.00001 0.00467 0.00258 0.00728 -0.61499 D85 2.51985 0.00001 0.00559 0.00313 0.00873 2.52858 D86 1.46741 0.00002 0.00474 0.00356 0.00832 1.47573 D87 -1.67365 0.00001 0.00566 0.00410 0.00976 -1.66389 D88 1.04258 -0.00003 -0.00042 -0.00030 -0.00073 1.04185 D89 3.08120 -0.00004 0.00004 -0.00035 -0.00032 3.08088 D90 -1.07738 -0.00006 -0.00001 -0.00062 -0.00064 -1.07802 D91 3.09884 0.00000 0.00018 0.00022 0.00041 3.09925 D92 -1.14573 0.00000 0.00064 0.00017 0.00082 -1.14491 D93 0.97888 -0.00003 0.00059 -0.00010 0.00050 0.97938 D94 -0.89644 0.00002 0.00124 0.00098 0.00221 -0.89424 D95 1.14217 0.00001 0.00170 0.00093 0.00262 1.14479 D96 -3.01640 -0.00001 0.00164 0.00067 0.00230 -3.01410 D97 1.75464 0.00000 -0.00566 -0.00370 -0.00936 1.74529 D98 -2.36834 0.00000 -0.00478 -0.00286 -0.00765 -2.37598 D99 -0.36684 0.00003 -0.00554 -0.00255 -0.00809 -0.37493 D100 -0.25268 -0.00003 -0.00701 -0.00431 -0.01132 -0.26400 D101 1.90752 -0.00003 -0.00613 -0.00347 -0.00961 1.89791 D102 -2.37416 0.00000 -0.00689 -0.00316 -0.01006 -2.38422 D103 -2.46150 -0.00001 -0.00763 -0.00466 -0.01229 -2.47379 D104 -0.30129 -0.00001 -0.00675 -0.00383 -0.01058 -0.31187 D105 1.70021 0.00002 -0.00751 -0.00352 -0.01103 1.68918 D106 -0.86971 0.00000 -0.00008 0.00045 0.00037 -0.86934 D107 1.24545 0.00001 -0.00092 0.00087 -0.00005 1.24540 D108 -3.00432 0.00001 -0.00048 0.00048 0.00001 -3.00431 D109 -2.99236 -0.00001 0.00024 0.00021 0.00044 -2.99192 D110 -0.87721 0.00000 -0.00061 0.00063 0.00002 -0.87719 D111 1.15622 0.00000 -0.00016 0.00024 0.00007 1.15629 D112 1.23302 -0.00001 0.00019 -0.00003 0.00016 1.23318 D113 -2.93501 0.00000 -0.00065 0.00039 -0.00026 -2.93527 D114 -0.90159 -0.00001 -0.00021 0.00001 -0.00021 -0.90179 D115 0.87636 0.00001 0.00005 -0.00025 -0.00021 0.87615 D116 -1.41880 0.00005 0.00001 -0.00022 -0.00021 -1.41902 D117 -1.24350 0.00001 0.00081 -0.00030 0.00051 -1.24299 D118 2.74452 0.00006 0.00077 -0.00027 0.00050 2.74502 D119 3.03121 0.00000 0.00074 -0.00053 0.00021 3.03142 D120 0.73605 0.00004 0.00070 -0.00050 0.00021 0.73625 D121 2.97527 0.00006 0.00115 0.00633 0.00748 2.98275 D122 -1.19419 0.00006 0.00104 0.00624 0.00728 -1.18691 D123 0.92543 0.00007 0.00077 0.00655 0.00732 0.93275 D124 -1.02694 0.00008 0.00129 0.00674 0.00803 -1.01892 D125 1.08678 0.00008 0.00118 0.00665 0.00782 1.09461 D126 -3.07678 0.00008 0.00090 0.00696 0.00786 -3.06892 D127 -0.42786 0.00007 0.01210 0.00618 0.01827 -0.40959 D128 -2.56482 0.00005 0.01314 0.00535 0.01850 -2.54632 D129 1.68731 -0.00003 0.01221 0.00530 0.01751 1.70482 D130 -2.62806 0.00005 0.01159 0.00517 0.01676 -2.61130 D131 1.51817 0.00004 0.01263 0.00434 0.01698 1.53515 D132 -0.51288 -0.00005 0.01170 0.00429 0.01599 -0.49689 D133 1.64901 0.00008 0.01147 0.00579 0.01723 1.66624 D134 -0.48795 0.00006 0.01252 0.00495 0.01745 -0.47050 D135 -2.51900 -0.00002 0.01159 0.00490 0.01646 -2.50254 D136 0.34488 -0.00004 0.00456 0.00223 0.00679 0.35166 D137 -1.80190 0.00002 0.00402 0.00242 0.00651 -1.79539 D138 2.43682 0.00002 0.00374 0.00288 0.00663 2.44345 D139 0.63860 -0.00004 -0.00954 -0.00387 -0.01344 0.62516 D140 -2.58421 -0.00002 -0.00873 -0.00536 -0.01410 -2.59831 D141 2.81256 -0.00001 -0.00982 -0.00328 -0.01312 2.79944 D142 -0.41026 0.00000 -0.00901 -0.00476 -0.01378 -0.42403 D143 -1.44487 0.00005 -0.00993 -0.00302 -0.01296 -1.45783 D144 1.61550 0.00007 -0.00912 -0.00451 -0.01362 1.60188 D145 -1.30390 -0.00001 -0.00073 0.00435 0.00359 -1.30031 D146 2.76808 -0.00002 -0.00111 0.00380 0.00273 2.77081 D147 0.71625 0.00001 -0.00027 0.00402 0.00375 0.71999 D148 -0.07517 0.00001 0.00037 -0.00067 -0.00027 -0.07544 D149 3.06589 0.00001 -0.00055 -0.00121 -0.00174 3.06415 D150 -3.13089 -0.00001 -0.00043 0.00092 0.00048 -3.13042 D151 0.01016 0.00000 -0.00136 0.00037 -0.00099 0.00918 D152 -0.02878 -0.00011 0.00016 -0.00330 -0.00314 -0.03192 D153 3.10697 -0.00005 0.00055 -0.00303 -0.00249 3.10449 D154 -1.15670 -0.00002 -0.00158 -0.00016 -0.00174 -1.15844 D155 0.90408 -0.00002 -0.00236 0.00006 -0.00230 0.90178 D156 3.02952 -0.00004 -0.00154 -0.00026 -0.00180 3.02773 D157 1.97893 0.00004 -0.00119 0.00012 -0.00107 1.97785 D158 -2.24348 0.00004 -0.00198 0.00034 -0.00163 -2.24511 D159 -0.11804 0.00002 -0.00115 0.00002 -0.00113 -0.11917 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.099274 0.001800 NO RMS Displacement 0.017949 0.001200 NO Predicted change in Energy=-9.107669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208747 -0.098375 -0.242642 2 6 0 0.044496 -0.187253 1.254670 3 8 0 1.265377 -0.025891 1.865819 4 6 0 1.321682 -0.161285 3.252173 5 6 0 1.040393 -1.358228 3.899868 6 6 0 1.153227 -1.438946 5.278298 7 6 0 1.689315 -0.427866 6.055904 8 6 0 1.997503 0.777956 5.401222 9 6 0 1.784867 0.909394 4.026384 10 1 0 2.017874 1.840554 3.518556 11 1 0 2.416172 1.612417 5.958074 12 6 0 2.034424 -0.744467 7.498539 13 6 0 1.635971 -2.174914 7.967717 14 6 0 1.747220 -3.247674 6.833636 15 6 0 0.747677 -2.819875 5.731126 16 6 0 -0.683325 -2.830418 6.326525 17 1 0 -1.404586 -2.488357 5.573917 18 1 0 -0.948513 -3.866368 6.580366 19 6 0 -0.765479 -1.927552 7.572568 20 7 0 0.289715 -2.166675 8.566830 21 6 0 0.022828 -3.300380 9.443002 22 1 0 -0.924952 -3.131333 9.966179 23 1 0 -0.045215 -4.284854 8.943834 24 1 0 0.813662 -3.367065 10.198819 25 1 0 -0.705791 -0.880437 7.253116 26 1 0 -1.735504 -2.047783 8.067126 27 6 0 0.814790 -3.575687 4.371476 28 6 0 2.125486 -4.399997 4.195660 29 6 0 3.290963 -3.927395 5.023947 30 6 0 3.126070 -3.437712 6.255295 31 1 0 3.991623 -3.170266 6.859832 32 1 0 4.277455 -4.081022 4.593875 33 8 0 2.555477 -4.417540 2.818561 34 6 0 1.848703 -5.207661 1.975225 35 8 0 0.920228 -5.903686 2.324359 36 6 0 2.376090 -5.086809 0.565906 37 1 0 2.186246 -4.073920 0.194533 38 1 0 3.458457 -5.245836 0.545132 39 1 0 1.874161 -5.812624 -0.074696 40 1 0 1.876006 -5.433355 4.472199 41 1 0 -0.037403 -4.236608 4.211319 42 8 0 0.705420 -2.553838 3.331383 43 1 0 1.419148 -4.203714 7.270787 44 1 0 2.327556 -2.454414 8.772001 45 1 0 3.120938 -0.630528 7.615692 46 1 0 1.577669 -0.031927 8.195868 47 8 0 -0.985499 -0.375599 1.849365 48 1 0 0.774149 0.797574 -0.515640 49 1 0 0.774528 -0.965238 -0.601630 50 1 0 -0.774250 -0.085293 -0.714414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508913 0.000000 3 O 2.359518 1.374806 0.000000 4 C 3.668284 2.371054 1.394087 0.000000 5 C 4.408996 3.059422 2.441945 1.389714 0.000000 6 C 5.759335 4.357247 3.695174 2.401245 1.385394 7 C 6.478605 5.080863 4.230617 2.840269 2.436220 8 C 5.985048 4.683990 3.698817 2.440763 2.780901 9 C 4.660937 3.451655 2.410947 1.400106 2.390054 10 H 4.602064 3.623728 2.604113 2.136119 3.366463 11 H 6.800619 5.566478 4.555758 3.415528 3.867004 12 C 7.979750 6.576944 5.730211 4.345081 3.783548 13 C 8.588304 7.179734 6.479876 5.137104 4.191549 14 C 7.896752 6.587132 5.940645 4.746973 3.560422 15 C 6.586570 5.240593 4.797390 3.680053 2.361271 16 C 7.170342 5.765393 5.617892 4.538278 3.320725 17 H 6.492089 5.104000 5.190610 4.270632 3.171365 18 H 7.879750 6.548664 6.471285 5.473417 4.175115 19 C 8.085326 6.603070 6.348832 5.112900 4.132073 20 N 9.049376 7.579309 7.102001 5.773398 4.795585 21 C 10.202896 8.760183 8.347449 7.061678 5.961017 22 H 10.710001 9.246504 8.947466 7.677658 6.618656 23 H 10.098635 8.713301 8.363893 7.160114 5.931718 24 H 10.957845 9.523688 8.989237 7.667529 6.615408 25 H 7.591731 6.084800 5.799889 4.542617 3.810737 26 H 8.754001 7.282824 7.179800 6.007414 5.054416 27 C 5.809395 4.667903 4.368341 3.628763 2.278253 28 C 6.471195 5.543208 5.029986 4.416215 3.243036 29 C 7.204055 6.223798 5.412810 4.604437 3.595725 30 C 7.866710 6.713258 5.862610 4.796825 3.771252 31 H 8.613466 7.476364 6.500744 5.403495 4.555725 32 H 7.470459 6.650539 5.740992 5.089312 4.286470 33 O 5.790793 5.161986 4.675324 4.452637 3.581074 34 C 5.806306 5.383201 5.215648 5.232041 4.379013 35 O 6.387279 5.881219 5.905748 5.830709 4.812261 36 C 5.498690 5.469586 5.341943 5.708642 5.177036 37 H 4.461679 4.562582 4.475236 5.040371 4.734709 38 H 6.138204 6.143926 5.813918 6.143821 5.675807 39 H 5.954364 6.062976 6.133718 6.581103 6.027767 40 H 7.312420 6.420942 6.033801 5.439711 4.199104 41 H 6.084680 5.014554 4.992869 4.401741 3.089291 42 O 4.364588 3.217184 2.975221 2.471914 1.365601 43 H 8.646993 7.363103 6.833120 5.700876 4.427566 44 H 9.555315 8.176958 7.397384 6.061248 5.157140 45 H 8.397466 7.079801 6.072044 4.743185 4.320366 46 H 8.549082 7.110202 6.337750 4.952008 4.528063 47 O 2.424783 1.204171 2.277940 2.708668 3.045383 48 H 1.094044 2.153201 2.567245 3.926272 4.920882 49 H 1.095642 2.141041 2.685444 3.974609 4.526435 50 H 1.090424 2.134955 3.289561 4.486927 5.119071 6 7 8 9 10 6 C 0.000000 7 C 1.383599 0.000000 8 C 2.375409 1.406270 0.000000 9 C 2.735134 2.432353 1.397379 0.000000 10 H 3.820919 3.419329 2.161934 1.085929 0.000000 11 H 3.371638 2.168097 1.087057 2.150399 2.482325 12 C 2.487625 1.516750 2.591886 3.854010 4.745826 13 C 2.829782 2.590377 3.929001 5.006918 6.005403 14 C 2.458333 2.925669 4.280205 5.016302 6.078904 15 C 1.508804 2.591114 3.822995 4.229581 5.313047 16 C 2.531383 3.387464 4.589487 5.036746 6.082693 17 H 2.780479 3.748354 4.719411 4.910415 5.888736 18 H 3.464833 4.365375 5.624868 6.066473 7.123419 19 C 3.030486 3.251975 4.434928 5.208449 6.195215 20 N 3.477023 3.359626 4.648491 5.684481 6.673042 21 C 4.699734 4.743516 6.071915 7.082847 8.093730 22 H 5.399929 5.425254 6.682972 7.678005 8.657467 23 H 4.792871 5.121044 6.508060 7.383138 8.438637 24 H 5.295704 5.154552 6.449777 7.571677 8.555427 25 H 2.769077 2.715634 3.672544 4.451816 5.363682 26 H 4.061159 4.289351 5.387688 6.120906 7.063745 27 C 2.345747 3.675714 4.627462 4.601749 5.613426 28 C 3.299275 4.407787 5.317985 5.322998 6.278099 29 C 3.290439 3.984585 4.894457 5.163137 6.095588 30 C 2.973499 3.341137 4.446905 5.065984 6.047969 31 H 3.681740 3.669834 4.657523 5.435239 6.337833 32 H 4.148470 4.709729 5.427676 5.607075 6.428614 33 O 4.109578 5.210386 5.828778 5.516239 6.320027 34 C 5.059367 6.286795 6.898349 6.452107 7.217190 35 O 5.358540 6.670872 7.434511 7.075489 7.912281 36 C 6.083497 7.233083 7.610459 6.948302 7.538887 37 H 5.818495 6.920717 7.119406 6.299016 6.786640 38 H 6.496872 7.530691 7.874139 7.266833 7.818788 39 H 6.950061 8.161743 8.569518 7.874792 8.455959 40 H 4.138539 5.253370 6.281579 6.359050 7.337528 41 H 3.222259 4.570620 5.540990 5.462252 6.452595 42 O 2.287792 3.593163 4.129717 3.693536 4.590016 43 H 3.418284 3.975671 5.352271 6.066611 7.139390 44 H 3.823112 3.448396 4.681806 5.842139 6.792741 45 H 3.160512 2.126865 2.854787 4.127902 4.910144 46 H 3.266813 2.179146 2.939764 4.279440 5.057391 47 O 4.178808 4.985211 4.779611 3.750406 4.088739 48 H 6.222173 6.747179 6.042039 4.654464 4.348493 49 H 5.911122 6.741540 6.369350 5.094462 5.137539 50 H 6.438954 7.212746 6.769698 5.478471 5.424286 11 12 13 14 15 11 H 0.000000 12 C 2.841419 0.000000 13 C 4.357896 1.557265 0.000000 14 C 4.983432 2.605883 1.565033 0.000000 15 C 4.741371 3.014430 2.491461 1.548427 0.000000 16 C 5.429680 3.620907 2.915876 2.517700 1.549961 17 H 5.618017 4.309537 3.882462 3.478122 2.183312 18 H 6.459523 4.414433 3.386047 2.777391 2.166429 19 C 5.026020 3.040498 2.446282 2.932984 2.544954 20 N 5.060530 2.491572 1.473571 2.509351 2.945780 21 C 6.481388 3.789478 2.458733 3.128113 3.812389 22 H 7.052034 4.532580 3.386283 4.119085 4.564030 23 H 7.053439 4.352944 2.868979 2.956603 3.618886 24 H 6.734033 3.957246 2.659931 3.494316 4.501561 25 H 4.199775 2.754541 2.769508 3.434681 2.861895 26 H 5.922970 4.029179 3.375335 3.884662 3.495598 27 C 5.656690 4.391109 3.945814 2.653158 1.557050 28 C 6.272139 4.927495 4.406703 2.903421 2.598615 29 C 5.685716 4.222976 3.804729 2.473892 2.862693 30 C 5.108434 3.160842 2.597584 1.507256 2.512614 31 H 5.115591 3.181678 2.786974 2.245891 3.452527 32 H 6.143343 4.959926 4.689722 3.480386 3.917035 33 O 6.799730 5.972031 5.691104 4.259424 3.782024 34 C 7.918243 7.103632 6.719581 5.239848 4.584820 35 O 8.481365 7.391287 6.801729 5.298292 4.598449 36 C 8.599809 8.187434 7.988348 6.562190 5.871134 37 H 8.099735 8.028500 8.020686 6.704709 5.856276 38 H 8.798973 8.404764 8.236915 6.816617 6.334678 39 H 9.582240 9.114044 8.830066 7.370220 6.628204 40 H 7.220977 5.582966 4.784736 3.220276 3.112604 41 H 6.578927 5.224302 4.600139 3.322561 2.221102 42 O 5.213815 4.733420 4.743954 3.719212 2.414815 43 H 6.045217 3.520913 2.156096 1.101247 2.176337 44 H 4.946226 2.152104 1.096943 2.173318 3.446230 45 H 2.876663 1.098735 2.171215 3.057477 3.738609 46 H 2.900806 1.096633 2.155887 3.496491 3.812675 47 O 5.692545 6.416320 6.895206 6.368635 4.903718 48 H 6.728238 8.257920 9.030269 8.445280 7.218637 49 H 7.236644 8.200537 8.697074 7.838292 6.598803 50 H 7.588354 8.704927 9.249598 8.563382 7.165136 16 17 18 19 20 16 C 0.000000 17 H 1.097106 0.000000 18 H 1.099069 1.766311 0.000000 19 C 1.540954 2.171995 2.185629 0.000000 20 N 2.531073 3.454224 2.892785 1.469412 0.000000 21 C 3.229852 4.203178 3.075472 2.450430 1.457461 22 H 3.660057 4.464911 3.464760 2.684008 2.089057 23 H 3.061515 4.053594 2.564577 2.820643 2.177382 24 H 4.186122 5.204082 4.055584 3.385717 2.092569 25 H 2.159051 2.427639 3.070389 1.096385 2.090762 26 H 2.179286 2.553370 2.477309 1.095441 2.089342 27 C 2.573323 2.748414 2.841290 3.931995 4.456682 28 C 3.859221 4.244451 3.926965 5.086666 5.240698 29 C 4.323776 4.941809 4.516561 5.191297 4.965848 30 C 3.858156 4.678930 4.109944 4.377207 3.873453 31 H 4.717526 5.589065 4.996759 4.968133 4.198233 32 H 5.401428 5.981860 5.594905 6.240291 5.945685 33 O 5.031363 5.195751 5.170388 6.311051 6.575916 34 C 5.567429 5.561392 5.552550 6.994520 7.424776 35 O 5.294686 5.256316 5.075082 6.796687 7.302825 36 C 6.901888 6.791586 6.979699 8.303233 8.768976 37 H 6.883463 6.659269 7.116787 8.231341 8.793735 38 H 7.510866 7.519412 7.599235 8.845196 9.158046 39 H 7.510654 7.328558 7.486338 8.974527 9.512066 40 H 4.094385 4.544126 3.857165 5.374048 5.472982 41 H 2.620817 2.604274 2.565070 4.142442 4.833436 42 O 3.313003 3.079833 3.874807 4.532486 5.266177 43 H 2.682903 3.714201 2.489237 3.169319 2.665497 44 H 3.897068 4.915056 4.186825 3.359031 2.068257 45 H 4.579725 5.301013 5.301225 4.097361 3.358606 46 H 4.054392 4.669317 4.867687 3.077701 2.520633 47 O 5.114920 4.302519 5.879558 5.933971 7.068130 48 H 7.880468 7.254443 8.664481 8.672708 9.566228 49 H 7.321446 6.723527 7.935144 8.373481 9.259544 50 H 7.557698 6.761298 8.218316 8.489291 9.571085 21 22 23 24 25 21 C 0.000000 22 H 1.095709 0.000000 23 H 1.105888 1.774750 0.000000 24 H 1.095958 1.769878 1.776231 0.000000 25 H 3.344041 3.532036 3.858101 4.143576 0.000000 26 H 2.560033 2.331841 2.937717 3.575314 1.756592 27 C 5.140367 5.875785 4.706270 5.831076 4.228521 28 C 5.758900 6.649329 5.222103 6.231031 5.454491 29 C 5.531898 6.544716 5.159784 5.764572 5.497926 30 C 4.450892 5.502300 4.242987 4.572046 4.713646 31 H 4.737196 5.815807 4.677759 4.613783 5.240581 32 H 6.498098 7.538474 6.135892 6.627443 6.492153 33 O 7.179524 8.053332 6.655837 7.655431 6.543106 34 C 7.920810 8.709744 7.280110 8.490383 7.287417 35 O 7.632667 8.335949 6.882597 8.273629 7.222854 36 C 9.355854 10.153123 8.757598 9.909173 8.479996 37 H 9.529581 10.298208 9.031843 10.122716 8.269571 38 H 9.734497 10.603845 9.150814 10.184223 9.021902 39 H 10.016256 10.763063 9.346227 10.613695 9.202144 40 H 5.717756 6.582438 5.000566 6.179993 5.926908 41 H 5.315134 5.926870 4.732767 6.109875 4.578553 42 O 6.194768 6.856540 5.921105 6.916266 4.491300 43 H 2.735734 3.729603 2.224866 3.104829 3.944597 44 H 2.545127 3.530310 3.001680 2.271699 3.739734 45 H 4.479448 5.305472 5.014238 4.414148 3.851982 46 H 3.828271 4.359293 4.613090 3.964678 2.612076 47 O 8.199657 8.572071 8.154624 9.049819 5.434484 48 H 10.795011 11.322181 10.769590 11.495452 8.084523 49 H 10.339854 10.920568 10.139414 11.064358 7.993471 50 H 10.683876 11.107481 10.556967 11.506092 8.007401 26 27 28 29 30 26 H 0.000000 27 C 4.743028 0.000000 28 C 5.952176 1.558307 0.000000 29 C 6.169218 2.584734 1.505905 0.000000 30 C 5.371176 2.984933 2.483799 1.335364 0.000000 31 H 5.959656 4.055681 3.477430 2.105859 1.089117 32 H 7.235551 3.506404 2.211626 1.087073 2.121285 33 O 7.181622 2.479970 1.442775 2.375902 3.618947 34 C 7.742262 3.078041 2.378920 3.607479 4.804517 35 O 7.409472 3.101836 2.686167 4.100475 5.137998 36 C 9.077950 4.382181 3.702651 4.696314 5.970857 37 H 9.025689 4.424476 4.014852 4.956321 6.166106 38 H 9.684274 4.941587 3.977261 4.671844 5.998812 39 H 9.669176 5.088674 4.504955 5.617613 6.875774 40 H 6.117892 2.141787 1.098427 2.138796 2.953757 41 H 4.747814 1.090275 2.169108 3.440058 3.850147 42 O 5.351772 1.462168 2.484325 3.381785 3.897441 43 H 3.903078 3.027485 3.161305 2.937403 2.128747 44 H 4.143749 4.786474 4.976849 4.140741 2.817501 45 H 5.079117 4.951486 5.186178 4.197068 3.119453 46 H 3.880383 5.269364 5.948261 5.307648 4.214587 47 O 6.482225 4.454509 5.601706 6.401668 6.759715 48 H 9.383937 6.558275 7.144033 7.703682 8.325547 49 H 9.089526 5.616748 6.052822 6.837685 7.659001 50 H 9.049354 6.369787 7.150802 8.013519 8.661873 31 32 33 34 35 31 H 0.000000 32 H 2.458809 0.000000 33 O 4.466551 2.496034 0.000000 34 C 5.709858 3.745060 1.354636 0.000000 35 O 6.121730 4.443397 2.264268 1.211780 0.000000 36 C 6.774703 4.566325 2.356811 1.509610 2.424661 37 H 6.964352 4.871080 2.672065 2.137796 3.080098 38 H 6.668410 4.291837 2.582620 2.153586 3.168757 39 H 7.717084 5.528998 3.283503 2.137476 2.583359 40 H 3.911292 2.758725 2.056229 2.507301 2.397486 41 H 4.938093 4.334577 2.948820 3.082281 2.693850 42 O 4.860974 4.084803 2.675646 3.192027 3.504529 43 H 2.802593 3.918013 4.599922 5.406977 5.254139 44 H 2.633999 4.889243 6.272899 7.348866 7.446485 45 H 2.789208 4.730203 6.137887 7.374523 7.787652 46 H 4.178676 6.054615 7.007505 8.096794 8.329730 47 O 7.595175 6.997226 5.460324 5.603335 5.866614 48 H 8.971816 7.885493 6.441074 6.589532 7.279686 49 H 8.419339 6.997991 5.175701 5.078601 5.742030 50 H 9.465717 8.346466 6.506716 6.352377 6.779314 36 37 38 39 40 36 C 0.000000 37 H 1.095401 0.000000 38 H 1.094185 1.764888 0.000000 39 H 1.090464 1.786889 1.793162 0.000000 40 H 3.953391 4.499193 4.238062 4.562686 0.000000 41 H 4.453856 4.594089 5.165318 4.950539 2.271871 42 O 4.105477 3.787258 4.752816 4.856646 3.311095 43 H 6.830156 7.118895 7.104874 7.533376 3.090766 44 H 8.618112 8.730162 8.760841 9.473499 5.250361 45 H 8.373334 8.234330 8.450313 9.356849 5.873547 46 H 9.187253 8.984956 9.447537 10.094879 6.567354 47 O 5.928157 5.145484 6.720787 6.437461 6.375606 48 H 6.193700 5.121505 6.697279 6.715592 8.057115 49 H 4.573346 3.505813 5.180932 4.998400 6.849895 50 H 6.048059 5.049739 6.792162 6.342369 7.907374 41 42 43 44 45 41 H 0.000000 42 O 2.039066 0.000000 43 H 3.388653 4.330174 0.000000 44 H 5.437745 5.678164 2.477680 0.000000 45 H 5.879513 5.281018 3.972745 2.300666 0.000000 46 H 6.013687 5.548339 4.276062 2.600520 1.754025 47 O 4.624403 3.130544 7.058938 7.951144 7.083666 48 H 6.953111 5.102574 9.276710 9.962368 8.582857 49 H 5.875847 4.242289 8.536874 9.617406 8.552312 50 H 6.483765 4.965038 9.248558 10.257973 9.211972 46 47 48 49 50 46 H 0.000000 47 O 6.853177 0.000000 48 H 8.787723 3.172688 0.000000 49 H 8.883247 3.074532 1.764908 0.000000 50 H 9.215611 2.588797 1.793462 1.784863 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.790720 -2.289985 -0.605351 2 6 0 -3.288450 -2.252024 -0.741598 3 8 0 -2.712110 -2.149849 0.502380 4 6 0 -1.325863 -2.017628 0.568059 5 6 0 -0.653299 -0.916027 0.052853 6 6 0 0.722729 -0.824835 0.185316 7 6 0 1.470867 -1.702203 0.950077 8 6 0 0.790480 -2.806570 1.493254 9 6 0 -0.580083 -2.968968 1.274503 10 1 0 -1.107629 -3.822844 1.689029 11 1 0 1.323676 -3.535092 2.098772 12 6 0 2.908457 -1.330901 1.259918 13 6 0 3.409134 -0.025242 0.574607 14 6 0 2.288560 1.055991 0.417837 15 6 0 1.206516 0.431090 -0.496660 16 6 0 1.839466 0.125497 -1.878096 17 1 0 1.101111 -0.358370 -2.529514 18 1 0 2.115543 1.076902 -2.354081 19 6 0 3.073705 -0.784568 -1.726524 20 7 0 4.043287 -0.330805 -0.719955 21 6 0 4.942906 0.710191 -1.200794 22 1 0 5.488283 0.334836 -2.073863 23 1 0 4.460364 1.660756 -1.495022 24 1 0 5.678551 0.940338 -0.421703 25 1 0 2.737291 -1.790908 -1.450542 26 1 0 3.595354 -0.882134 -2.684833 27 6 0 -0.143065 1.195346 -0.634317 28 6 0 -0.341070 2.286051 0.460891 29 6 0 0.449149 2.070489 1.724551 30 6 0 1.677009 1.545903 1.705397 31 1 0 2.254519 1.467448 2.625453 32 1 0 -0.004413 2.438380 2.641429 33 8 0 -1.728597 2.408604 0.836854 34 6 0 -2.541221 3.033813 -0.048467 35 8 0 -2.157480 3.508582 -1.095247 36 6 0 -3.965572 3.042704 0.451602 37 1 0 -4.346808 2.016056 0.475172 38 1 0 -4.012466 3.433089 1.472700 39 1 0 -4.581900 3.647835 -0.214031 40 1 0 -0.042758 3.238136 0.001451 41 1 0 -0.270911 1.656878 -1.613778 42 8 0 -1.194967 0.183288 -0.549614 43 1 0 2.748333 1.914135 -0.096889 44 1 0 4.198994 0.390663 1.212123 45 1 0 2.995267 -1.207270 2.348219 46 1 0 3.606917 -2.131695 0.988835 47 8 0 -2.664120 -2.297000 -1.770295 48 1 0 -5.091770 -3.039391 0.132682 49 1 0 -5.151575 -1.317854 -0.251548 50 1 0 -5.236597 -2.512018 -1.575361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2716211 0.1747250 0.1303503 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2685.6948637019 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002680 -0.000175 0.000004 Ang= 0.31 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) = -1244.94181621 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018558 -0.000053023 0.000006842 2 6 0.000089491 -0.000093641 0.000064462 3 8 -0.000003810 -0.000069163 -0.000074288 4 6 -0.000014486 0.000120413 0.000072069 5 6 0.000013536 -0.000091301 0.000041188 6 6 0.000015295 -0.000003385 -0.000121575 7 6 -0.000004212 0.000126420 -0.000031539 8 6 -0.000020165 -0.000081478 0.000067261 9 6 -0.000047693 -0.000074298 -0.000054332 10 1 0.000008127 -0.000001106 0.000007841 11 1 -0.000005076 0.000003207 -0.000004403 12 6 -0.000003491 0.000012100 0.000042742 13 6 -0.000051356 -0.000069917 -0.000106761 14 6 0.000029328 0.000075780 0.000047228 15 6 0.000022659 -0.000002677 -0.000099433 16 6 -0.000043560 0.000075489 0.000073863 17 1 0.000006245 -0.000005369 -0.000003123 18 1 0.000020115 -0.000025397 -0.000012381 19 6 0.000013143 -0.000004320 0.000022908 20 7 -0.000038175 -0.000018904 -0.000016628 21 6 0.000005336 0.000069819 -0.000018727 22 1 -0.000016740 -0.000034097 -0.000038888 23 1 0.000046946 -0.000038351 0.000011540 24 1 -0.000020583 0.000032084 0.000036272 25 1 0.000020585 0.000011846 0.000018348 26 1 -0.000006509 -0.000003286 -0.000006031 27 6 -0.000159638 -0.000020248 0.000119824 28 6 0.000052207 0.000045250 -0.000178727 29 6 -0.000034780 -0.000089085 -0.000015157 30 6 -0.000012179 -0.000100182 -0.000005207 31 1 0.000007664 0.000001573 -0.000002825 32 1 0.000025346 0.000021345 -0.000006992 33 8 0.000139440 -0.000026699 0.000134613 34 6 0.000087131 0.000185770 -0.000090535 35 8 -0.000109538 -0.000196559 -0.000057906 36 6 -0.000099332 0.000042148 0.000104413 37 1 0.000010875 0.000003636 0.000009770 38 1 0.000014748 -0.000027021 -0.000001304 39 1 0.000002746 -0.000016283 0.000022382 40 1 0.000062483 -0.000003244 0.000075695 41 1 0.000037870 0.000017371 -0.000011923 42 8 -0.000040019 0.000163856 -0.000017171 43 1 0.000041427 -0.000023908 -0.000016445 44 1 -0.000001799 -0.000007385 0.000015546 45 1 0.000016053 0.000000825 0.000003063 46 1 -0.000005109 -0.000007875 -0.000024912 47 8 -0.000057165 0.000073112 0.000009964 48 1 -0.000012964 0.000046781 -0.000009033 49 1 0.000029899 0.000039375 0.000005640 50 1 0.000008243 0.000020000 0.000012772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196559 RMS 0.000058614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182028 RMS 0.000032696 Search for a local minimum. Step number 21 out of a maximum of 300 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= -1.20D-05 DEPred=-9.11D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 1.9684D+00 2.7334D-01 Trust test= 1.32D+00 RLast= 9.11D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 -1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00096 0.00396 0.00544 0.00552 0.00666 Eigenvalues --- 0.00723 0.00817 0.01049 0.01243 0.01280 Eigenvalues --- 0.01449 0.01761 0.01840 0.02073 0.02139 Eigenvalues --- 0.02219 0.02378 0.02451 0.02493 0.02667 Eigenvalues --- 0.02778 0.02785 0.02819 0.02821 0.03094 Eigenvalues --- 0.03402 0.03610 0.03789 0.04211 0.04248 Eigenvalues --- 0.04405 0.04593 0.04814 0.04930 0.04994 Eigenvalues --- 0.05341 0.05515 0.05590 0.05668 0.05872 Eigenvalues --- 0.06162 0.06626 0.06831 0.06862 0.07176 Eigenvalues --- 0.07196 0.07326 0.07384 0.07445 0.07644 Eigenvalues --- 0.07941 0.08003 0.08361 0.08581 0.09400 Eigenvalues --- 0.09632 0.09803 0.10433 0.11095 0.12248 Eigenvalues --- 0.14246 0.15116 0.15661 0.15838 0.15924 Eigenvalues --- 0.15988 0.15997 0.15999 0.16006 0.16006 Eigenvalues --- 0.16010 0.16038 0.16050 0.16231 0.16593 Eigenvalues --- 0.16854 0.17485 0.17860 0.19948 0.21458 Eigenvalues --- 0.22531 0.22785 0.23739 0.23845 0.24577 Eigenvalues --- 0.24765 0.24983 0.24999 0.25136 0.25656 Eigenvalues --- 0.25856 0.26296 0.26556 0.27404 0.27779 Eigenvalues --- 0.28262 0.29055 0.29933 0.30063 0.30455 Eigenvalues --- 0.30904 0.31511 0.31757 0.31823 0.31931 Eigenvalues --- 0.31959 0.31992 0.32034 0.32072 0.32099 Eigenvalues --- 0.32128 0.32142 0.32151 0.32187 0.32195 Eigenvalues --- 0.32218 0.32240 0.32289 0.32385 0.32734 Eigenvalues --- 0.32849 0.33324 0.33342 0.33375 0.33510 Eigenvalues --- 0.34017 0.34961 0.35976 0.37290 0.38936 Eigenvalues --- 0.42776 0.45898 0.47797 0.50087 0.51840 Eigenvalues --- 0.52652 0.53635 0.54215 0.55163 0.55742 Eigenvalues --- 0.55985 0.63058 0.99438 1.00749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.76981693D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56735 -0.57786 -0.09253 0.19343 -0.09040 Iteration 1 RMS(Cart)= 0.00859744 RMS(Int)= 0.00001647 Iteration 2 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85143 -0.00001 0.00003 -0.00001 0.00002 2.85145 R2 2.06744 0.00003 0.00004 0.00010 0.00014 2.06758 R3 2.07046 -0.00002 -0.00006 -0.00003 -0.00009 2.07038 R4 2.06060 -0.00001 -0.00009 0.00005 -0.00005 2.06056 R5 2.59801 -0.00007 -0.00031 0.00007 -0.00024 2.59777 R6 2.27555 0.00004 0.00006 0.00002 0.00008 2.27563 R7 2.63444 -0.00002 0.00001 0.00009 0.00009 2.63454 R8 2.62618 -0.00002 0.00024 -0.00011 0.00013 2.62631 R9 2.64582 -0.00009 0.00004 -0.00015 -0.00011 2.64571 R10 2.61801 -0.00009 -0.00014 -0.00018 -0.00033 2.61769 R11 2.58061 -0.00007 0.00022 -0.00014 0.00007 2.58069 R12 2.61462 0.00002 0.00010 -0.00005 0.00004 2.61466 R13 2.85123 0.00001 -0.00005 0.00006 0.00001 2.85124 R14 2.65747 -0.00011 0.00017 -0.00024 -0.00007 2.65740 R15 2.86624 0.00000 0.00030 -0.00010 0.00019 2.86644 R16 2.64066 0.00000 0.00043 -0.00013 0.00030 2.64096 R17 2.05424 0.00000 -0.00006 0.00003 -0.00002 2.05422 R18 2.05211 0.00000 -0.00003 0.00003 0.00000 2.05210 R19 2.94280 0.00001 -0.00014 -0.00006 -0.00020 2.94261 R20 2.07631 0.00002 0.00001 0.00002 0.00003 2.07634 R21 2.07234 -0.00002 -0.00004 0.00000 -0.00005 2.07229 R22 2.95748 0.00000 0.00009 0.00012 0.00021 2.95769 R23 2.78465 0.00002 0.00009 0.00002 0.00011 2.78475 R24 2.07292 0.00001 0.00000 0.00006 0.00006 2.07298 R25 2.92610 0.00005 -0.00013 -0.00017 -0.00030 2.92580 R26 2.84830 0.00001 -0.00003 -0.00005 -0.00008 2.84822 R27 2.08105 0.00000 -0.00013 0.00003 -0.00010 2.08095 R28 2.92900 0.00002 0.00018 0.00004 0.00022 2.92922 R29 2.94240 -0.00005 0.00013 -0.00031 -0.00018 2.94222 R30 2.07323 0.00000 -0.00006 0.00003 -0.00003 2.07320 R31 2.07694 0.00002 -0.00004 0.00007 0.00003 2.07697 R32 2.91198 -0.00005 0.00011 -0.00015 -0.00004 2.91194 R33 2.77679 -0.00006 -0.00031 -0.00005 -0.00035 2.77643 R34 2.07187 0.00001 -0.00013 0.00007 -0.00006 2.07181 R35 2.07008 0.00000 -0.00008 0.00007 -0.00001 2.07007 R36 2.75420 -0.00004 0.00004 -0.00015 -0.00011 2.75409 R37 2.07059 -0.00001 -0.00016 0.00003 -0.00012 2.07047 R38 2.08983 0.00002 0.00002 0.00004 0.00007 2.08989 R39 2.07106 0.00001 -0.00001 0.00007 0.00006 2.07112 R40 2.94477 0.00016 0.00082 0.00056 0.00139 2.94616 R41 2.06032 -0.00004 -0.00027 0.00013 -0.00013 2.06019 R42 2.76310 0.00009 0.00004 0.00030 0.00034 2.76343 R43 2.84575 -0.00006 0.00020 -0.00016 0.00004 2.84579 R44 2.72645 -0.00011 -0.00104 0.00004 -0.00100 2.72545 R45 2.07573 0.00001 -0.00002 0.00002 0.00000 2.07573 R46 2.52347 -0.00002 -0.00008 -0.00004 -0.00012 2.52335 R47 2.05427 0.00002 0.00006 0.00008 0.00014 2.05441 R48 2.05813 0.00001 -0.00005 0.00006 0.00001 2.05814 R49 2.55989 0.00007 0.00013 0.00006 0.00019 2.56008 R50 2.28993 0.00018 0.00014 -0.00003 0.00010 2.29003 R51 2.85275 -0.00016 -0.00032 -0.00006 -0.00038 2.85237 R52 2.07001 0.00000 -0.00001 0.00000 -0.00001 2.07000 R53 2.06771 0.00002 0.00000 0.00006 0.00006 2.06777 R54 2.06068 0.00000 -0.00007 0.00005 -0.00002 2.06065 A1 1.93062 -0.00001 -0.00023 -0.00036 -0.00059 1.93003 A2 1.91213 0.00002 0.00026 0.00038 0.00064 1.91276 A3 1.90911 -0.00001 -0.00009 0.00004 -0.00005 1.90906 A4 1.87476 -0.00001 -0.00017 -0.00003 -0.00020 1.87456 A5 1.92634 -0.00002 -0.00013 -0.00028 -0.00041 1.92593 A6 1.91055 0.00002 0.00036 0.00027 0.00063 1.91118 A7 1.91510 -0.00003 0.00007 -0.00007 -0.00001 1.91509 A8 2.20482 0.00000 0.00001 -0.00011 -0.00010 2.20472 A9 2.16326 0.00004 -0.00008 0.00019 0.00011 2.16337 A10 2.05617 -0.00008 -0.00005 -0.00004 -0.00009 2.05608 A11 2.13999 -0.00003 -0.00013 -0.00005 -0.00017 2.13982 A12 2.08173 0.00002 0.00015 0.00005 0.00020 2.08193 A13 2.05769 0.00002 0.00006 -0.00003 0.00004 2.05772 A14 2.09142 -0.00002 -0.00021 0.00001 -0.00020 2.09122 A15 2.22649 -0.00001 0.00033 0.00016 0.00048 2.22697 A16 1.96402 0.00003 -0.00007 -0.00016 -0.00023 1.96379 A17 2.15097 0.00001 0.00045 0.00001 0.00046 2.15143 A18 1.90715 0.00001 0.00001 -0.00017 -0.00015 1.90700 A19 2.21968 -0.00001 -0.00010 0.00020 0.00011 2.21979 A20 2.03741 0.00000 -0.00009 0.00000 -0.00008 2.03733 A21 2.06029 -0.00001 -0.00042 -0.00003 -0.00045 2.05983 A22 2.17964 0.00000 0.00052 0.00004 0.00055 2.18019 A23 2.10057 -0.00001 -0.00017 0.00001 -0.00016 2.10042 A24 2.09918 0.00001 0.00027 -0.00001 0.00026 2.09944 A25 2.08334 0.00000 -0.00009 0.00000 -0.00009 2.08325 A26 2.12053 0.00001 0.00010 0.00003 0.00013 2.12066 A27 2.05796 0.00000 -0.00003 0.00003 0.00000 2.05796 A28 2.10378 -0.00001 -0.00006 -0.00006 -0.00012 2.10366 A29 2.00433 0.00000 0.00020 -0.00019 0.00003 2.00436 A30 1.88049 0.00001 -0.00013 0.00009 -0.00005 1.88044 A31 1.95456 -0.00002 -0.00021 -0.00006 -0.00027 1.95429 A32 1.89247 0.00000 -0.00018 -0.00011 -0.00029 1.89218 A33 1.87411 0.00001 0.00024 0.00011 0.00035 1.87446 A34 1.85115 0.00000 0.00007 0.00019 0.00025 1.85140 A35 1.97482 0.00002 -0.00003 -0.00002 -0.00005 1.97477 A36 1.92956 -0.00003 0.00031 0.00001 0.00032 1.92988 A37 1.86882 0.00000 -0.00020 -0.00014 -0.00034 1.86848 A38 1.94270 0.00002 -0.00014 0.00018 0.00003 1.94274 A39 1.88792 -0.00001 0.00027 -0.00018 0.00009 1.88801 A40 1.85388 0.00000 -0.00022 0.00015 -0.00007 1.85381 A41 1.85531 -0.00004 -0.00020 -0.00006 -0.00026 1.85505 A42 2.01473 0.00004 -0.00010 0.00010 0.00000 2.01473 A43 1.86110 0.00001 0.00014 -0.00003 0.00011 1.86121 A44 1.93067 0.00003 0.00023 0.00025 0.00048 1.93115 A45 1.90730 0.00001 0.00010 0.00009 0.00019 1.90749 A46 1.89166 -0.00005 -0.00017 -0.00034 -0.00051 1.89116 A47 1.86821 0.00002 0.00059 0.00016 0.00075 1.86896 A48 1.94946 -0.00002 -0.00043 -0.00027 -0.00070 1.94876 A49 1.74225 0.00001 -0.00049 0.00015 -0.00034 1.74191 A50 1.89714 0.00000 0.00001 -0.00015 -0.00014 1.89700 A51 2.04859 -0.00001 0.00061 0.00016 0.00077 2.04935 A52 1.95188 0.00001 -0.00033 -0.00004 -0.00037 1.95151 A53 1.91912 -0.00001 0.00006 -0.00006 0.00000 1.91912 A54 1.89431 -0.00002 -0.00009 -0.00012 -0.00021 1.89410 A55 1.93463 0.00001 -0.00012 -0.00004 -0.00017 1.93446 A56 1.86888 0.00000 0.00003 0.00010 0.00012 1.86901 A57 1.91450 0.00000 0.00008 0.00004 0.00013 1.91463 A58 1.93119 0.00001 0.00005 0.00008 0.00013 1.93132 A59 1.99710 0.00001 0.00012 0.00001 0.00013 1.99723 A60 1.89766 0.00001 -0.00031 0.00020 -0.00011 1.89755 A61 1.92620 -0.00001 0.00016 -0.00009 0.00007 1.92627 A62 1.88965 -0.00002 -0.00020 -0.00021 -0.00041 1.88924 A63 1.88867 0.00000 0.00006 0.00014 0.00020 1.88887 A64 1.85936 0.00000 0.00017 -0.00005 0.00011 1.85947 A65 1.96261 0.00000 -0.00002 0.00022 0.00020 1.96281 A66 1.99036 -0.00004 -0.00037 0.00001 -0.00036 1.99000 A67 1.98434 0.00005 0.00086 0.00020 0.00106 1.98540 A68 1.90226 0.00001 -0.00031 0.00022 -0.00009 1.90217 A69 2.01793 0.00003 0.00010 0.00006 0.00016 2.01809 A70 1.90687 -0.00001 -0.00015 0.00002 -0.00013 1.90674 A71 1.87511 -0.00001 0.00006 -0.00008 -0.00002 1.87510 A72 1.87997 0.00000 0.00025 -0.00016 0.00009 1.88006 A73 1.87708 -0.00001 0.00008 -0.00008 -0.00001 1.87707 A74 1.97311 -0.00002 0.00019 0.00023 0.00044 1.97355 A75 1.97017 0.00002 0.00021 0.00001 0.00022 1.97039 A76 1.85323 -0.00003 -0.00012 -0.00058 -0.00070 1.85253 A77 1.89673 -0.00001 0.00012 0.00007 0.00018 1.89691 A78 1.93087 0.00004 -0.00053 0.00041 -0.00012 1.93074 A79 1.83453 0.00000 0.00009 -0.00017 -0.00007 1.83446 A80 2.00743 0.00003 0.00037 0.00029 0.00069 2.00812 A81 1.94421 0.00004 0.00039 -0.00002 0.00036 1.94457 A82 1.85272 0.00001 -0.00048 0.00070 0.00021 1.85293 A83 1.87355 -0.00005 -0.00054 -0.00006 -0.00060 1.87294 A84 1.90980 -0.00005 -0.00063 -0.00053 -0.00118 1.90862 A85 1.87187 0.00002 0.00095 -0.00045 0.00050 1.87237 A86 2.12551 -0.00001 0.00127 0.00021 0.00149 2.12699 A87 2.02681 0.00002 -0.00089 -0.00005 -0.00095 2.02586 A88 2.12785 -0.00001 -0.00033 -0.00019 -0.00053 2.12732 A89 2.10949 0.00001 0.00026 0.00039 0.00065 2.11014 A90 2.07497 0.00000 -0.00011 -0.00015 -0.00027 2.07470 A91 2.09873 -0.00001 -0.00014 -0.00024 -0.00038 2.09834 A92 2.03288 0.00006 -0.00039 0.00020 -0.00019 2.03268 A93 2.15966 0.00017 0.00004 -0.00004 0.00000 2.15966 A94 1.93075 -0.00004 -0.00002 0.00010 0.00007 1.93082 A95 2.19276 -0.00013 -0.00001 -0.00005 -0.00006 2.19270 A96 1.90708 0.00001 -0.00015 0.00005 -0.00010 1.90698 A97 1.93015 0.00000 -0.00004 0.00008 0.00004 1.93019 A98 1.91170 -0.00004 -0.00009 -0.00001 -0.00010 1.91160 A99 1.87485 0.00001 -0.00002 0.00002 0.00000 1.87486 A100 1.91402 0.00003 0.00025 0.00005 0.00030 1.91432 A101 1.92562 0.00000 0.00004 -0.00018 -0.00014 1.92548 A102 1.87276 -0.00001 -0.00036 0.00013 -0.00023 1.87253 D1 -0.87760 0.00000 -0.00494 -0.00456 -0.00950 -0.88710 D2 2.26908 -0.00006 -0.00460 -0.00568 -0.01028 2.25880 D3 1.18589 0.00000 -0.00513 -0.00457 -0.00970 1.17619 D4 -1.95062 -0.00006 -0.00479 -0.00570 -0.01049 -1.96110 D5 -3.00302 0.00003 -0.00458 -0.00399 -0.00857 -3.01160 D6 0.14365 -0.00003 -0.00424 -0.00512 -0.00936 0.13430 D7 -3.07340 -0.00006 -0.00051 -0.00132 -0.00183 -3.07523 D8 0.06325 0.00000 -0.00084 -0.00023 -0.00107 0.06218 D9 1.11927 0.00003 0.00062 0.00256 0.00318 1.12245 D10 -2.11767 0.00003 0.00169 0.00225 0.00394 -2.11373 D11 3.10775 0.00000 0.00043 -0.00014 0.00030 3.10805 D12 0.02454 -0.00001 -0.00075 -0.00038 -0.00114 0.02340 D13 0.06026 0.00000 -0.00063 0.00017 -0.00047 0.05979 D14 -3.02295 -0.00001 -0.00182 -0.00008 -0.00190 -3.02485 D15 -3.01929 -0.00001 -0.00100 -0.00017 -0.00117 -3.02047 D16 0.07633 0.00000 -0.00077 -0.00002 -0.00079 0.07554 D17 0.03144 -0.00001 0.00001 -0.00046 -0.00046 0.03098 D18 3.12706 0.00000 0.00024 -0.00032 -0.00008 3.12699 D19 -0.13904 0.00001 0.00136 0.00028 0.00164 -0.13740 D20 3.10670 0.00000 -0.00235 -0.00020 -0.00256 3.10414 D21 2.95246 0.00002 0.00239 0.00049 0.00289 2.95535 D22 -0.08499 0.00001 -0.00132 0.00002 -0.00130 -0.08629 D23 2.91245 0.00000 0.00087 -0.00070 0.00017 2.91262 D24 -0.17432 0.00000 -0.00024 -0.00093 -0.00118 -0.17550 D25 0.11616 -0.00001 -0.00139 -0.00040 -0.00179 0.11438 D26 -2.91515 -0.00002 -0.00150 -0.00045 -0.00195 -2.91710 D27 3.13428 0.00001 0.00304 0.00014 0.00317 3.13746 D28 0.10297 0.00000 0.00293 0.00009 0.00301 0.10598 D29 2.42474 0.00001 0.00282 0.00120 0.00402 2.42876 D30 -1.78378 0.00000 0.00295 0.00096 0.00391 -1.77987 D31 0.28213 0.00001 0.00213 0.00089 0.00302 0.28515 D32 -0.60751 -0.00001 -0.00112 0.00071 -0.00041 -0.60792 D33 1.46715 -0.00001 -0.00099 0.00048 -0.00051 1.46664 D34 -2.75012 -0.00001 -0.00181 0.00040 -0.00141 -2.75153 D35 -0.02032 0.00000 0.00076 0.00009 0.00085 -0.01947 D36 3.13571 0.00000 0.00000 0.00020 0.00020 3.13591 D37 3.00259 0.00001 0.00081 0.00014 0.00095 3.00354 D38 -0.12456 0.00001 0.00005 0.00025 0.00030 -0.12426 D39 -0.07657 0.00000 -0.00326 -0.00111 -0.00437 -0.08094 D40 2.03396 0.00001 -0.00345 -0.00131 -0.00476 2.02920 D41 -2.22003 0.00001 -0.00357 -0.00106 -0.00463 -2.22466 D42 -3.09806 -0.00001 -0.00333 -0.00116 -0.00449 -3.10256 D43 -0.98753 0.00000 -0.00352 -0.00136 -0.00488 -0.99241 D44 1.04167 0.00000 -0.00364 -0.00112 -0.00476 1.03691 D45 -0.05167 0.00001 -0.00008 0.00034 0.00026 -0.05141 D46 3.13708 0.00000 -0.00032 0.00019 -0.00014 3.13694 D47 3.07561 0.00001 0.00067 0.00023 0.00090 3.07652 D48 -0.01882 0.00001 0.00043 0.00008 0.00051 -0.01831 D49 0.58619 0.00002 0.00200 0.00127 0.00327 0.58946 D50 -1.60631 0.00000 0.00197 0.00104 0.00301 -1.60329 D51 2.66463 0.00002 0.00218 0.00094 0.00312 2.66775 D52 -1.51777 0.00001 0.00217 0.00137 0.00353 -1.51424 D53 2.57292 -0.00001 0.00214 0.00114 0.00327 2.57620 D54 0.56067 0.00001 0.00235 0.00103 0.00338 0.56405 D55 2.77227 0.00000 0.00206 0.00115 0.00320 2.77548 D56 0.57978 -0.00002 0.00203 0.00092 0.00295 0.58273 D57 -1.43247 0.00000 0.00224 0.00081 0.00305 -1.42942 D58 -1.08318 0.00000 0.00013 -0.00044 -0.00031 -1.08349 D59 1.06446 0.00003 0.00022 -0.00010 0.00011 1.06457 D60 -3.11672 0.00000 0.00005 -0.00050 -0.00046 -3.11718 D61 1.10224 -0.00001 0.00040 -0.00030 0.00010 1.10234 D62 -3.03330 0.00002 0.00049 0.00004 0.00052 -3.03278 D63 -0.93130 -0.00001 0.00032 -0.00036 -0.00005 -0.93134 D64 3.13262 -0.00001 0.00022 -0.00014 0.00009 3.13270 D65 -1.00293 0.00002 0.00031 0.00020 0.00051 -1.00242 D66 1.09907 -0.00001 0.00014 -0.00019 -0.00006 1.09902 D67 1.21223 0.00001 -0.00018 0.00085 0.00068 1.21291 D68 -2.77880 0.00004 0.00070 0.00136 0.00206 -2.77674 D69 -0.99824 -0.00001 -0.00026 0.00074 0.00048 -0.99776 D70 1.29391 0.00002 0.00062 0.00125 0.00186 1.29578 D71 -3.04935 -0.00001 -0.00038 0.00077 0.00040 -3.04896 D72 -0.75720 0.00002 0.00050 0.00128 0.00178 -0.75542 D73 1.02924 0.00000 -0.00049 -0.00063 -0.00112 1.02811 D74 -1.07899 0.00002 -0.00032 -0.00032 -0.00064 -1.07963 D75 2.96794 0.00002 -0.00039 -0.00025 -0.00063 2.96731 D76 -1.17033 -0.00004 -0.00039 -0.00087 -0.00125 -1.17159 D77 3.00462 -0.00002 -0.00022 -0.00056 -0.00077 3.00386 D78 0.76837 -0.00002 -0.00028 -0.00049 -0.00076 0.76761 D79 3.03156 0.00000 -0.00038 -0.00065 -0.00104 3.03051 D80 0.92333 0.00002 -0.00021 -0.00034 -0.00056 0.92277 D81 -1.31293 0.00002 -0.00027 -0.00027 -0.00055 -1.31348 D82 -2.72218 0.00002 0.00247 0.00114 0.00361 -2.71857 D83 0.42138 0.00001 0.00266 0.00129 0.00395 0.42533 D84 -0.61499 0.00001 0.00231 0.00133 0.00364 -0.61135 D85 2.52858 0.00000 0.00251 0.00148 0.00398 2.53256 D86 1.47573 0.00001 0.00247 0.00137 0.00384 1.47957 D87 -1.66389 0.00000 0.00267 0.00152 0.00418 -1.65971 D88 1.04185 0.00000 -0.00043 0.00064 0.00021 1.04207 D89 3.08088 -0.00001 -0.00042 0.00066 0.00024 3.08112 D90 -1.07802 -0.00001 -0.00049 0.00065 0.00016 -1.07785 D91 3.09925 0.00001 0.00005 0.00059 0.00063 3.09988 D92 -1.14491 0.00000 0.00006 0.00060 0.00066 -1.14425 D93 0.97938 0.00000 -0.00001 0.00060 0.00058 0.97996 D94 -0.89424 0.00000 0.00061 0.00063 0.00125 -0.89299 D95 1.14479 -0.00001 0.00062 0.00065 0.00127 1.14606 D96 -3.01410 -0.00001 0.00055 0.00065 0.00120 -3.01291 D97 1.74529 0.00003 -0.00288 -0.00103 -0.00390 1.74138 D98 -2.37598 0.00002 -0.00240 -0.00075 -0.00314 -2.37912 D99 -0.37493 0.00001 -0.00225 -0.00129 -0.00354 -0.37847 D100 -0.26400 0.00000 -0.00353 -0.00139 -0.00492 -0.26893 D101 1.89791 -0.00001 -0.00306 -0.00111 -0.00416 1.89375 D102 -2.38422 -0.00002 -0.00291 -0.00165 -0.00456 -2.38878 D103 -2.47379 0.00000 -0.00378 -0.00127 -0.00505 -2.47884 D104 -0.31187 0.00000 -0.00330 -0.00099 -0.00428 -0.31616 D105 1.68918 -0.00001 -0.00315 -0.00153 -0.00468 1.68450 D106 -0.86934 0.00000 0.00021 -0.00011 0.00010 -0.86924 D107 1.24540 -0.00001 -0.00020 -0.00023 -0.00042 1.24497 D108 -3.00431 0.00000 -0.00008 -0.00023 -0.00031 -3.00462 D109 -2.99192 0.00000 0.00017 -0.00004 0.00012 -2.99180 D110 -0.87719 -0.00001 -0.00024 -0.00016 -0.00040 -0.87759 D111 1.15629 0.00000 -0.00013 -0.00016 -0.00029 1.15600 D112 1.23318 -0.00001 0.00005 -0.00024 -0.00019 1.23299 D113 -2.93527 -0.00002 -0.00036 -0.00035 -0.00071 -2.93598 D114 -0.90179 -0.00001 -0.00024 -0.00036 -0.00060 -0.90239 D115 0.87615 -0.00001 -0.00001 -0.00054 -0.00055 0.87560 D116 -1.41902 0.00001 -0.00027 -0.00095 -0.00121 -1.42023 D117 -1.24299 -0.00002 0.00045 -0.00064 -0.00019 -1.24318 D118 2.74502 0.00000 0.00020 -0.00106 -0.00086 2.74416 D119 3.03142 -0.00001 0.00033 -0.00054 -0.00022 3.03121 D120 0.73625 0.00000 0.00007 -0.00096 -0.00088 0.73537 D121 2.98275 0.00004 0.00574 0.00387 0.00961 2.99236 D122 -1.18691 0.00005 0.00565 0.00398 0.00963 -1.17728 D123 0.93275 0.00005 0.00570 0.00392 0.00963 0.94238 D124 -1.01892 0.00005 0.00618 0.00439 0.01057 -1.00834 D125 1.09461 0.00006 0.00609 0.00450 0.01059 1.10520 D126 -3.06892 0.00006 0.00615 0.00445 0.01059 -3.05833 D127 -0.40959 0.00002 0.00577 0.00246 0.00823 -0.40136 D128 -2.54632 0.00003 0.00590 0.00233 0.00823 -2.53810 D129 1.70482 -0.00002 0.00484 0.00247 0.00732 1.71214 D130 -2.61130 0.00001 0.00526 0.00222 0.00749 -2.60381 D131 1.53515 0.00002 0.00539 0.00210 0.00748 1.54263 D132 -0.49689 -0.00003 0.00433 0.00224 0.00658 -0.49032 D133 1.66624 -0.00001 0.00538 0.00216 0.00754 1.67378 D134 -0.47050 0.00001 0.00550 0.00203 0.00754 -0.46296 D135 -2.50254 -0.00005 0.00445 0.00217 0.00663 -2.49591 D136 0.35166 0.00000 0.00165 0.00140 0.00305 0.35472 D137 -1.79539 0.00002 0.00181 0.00124 0.00304 -1.79235 D138 2.44345 0.00001 0.00188 0.00105 0.00293 2.44638 D139 0.62516 -0.00002 -0.00427 -0.00186 -0.00612 0.61904 D140 -2.59831 -0.00001 -0.00377 -0.00230 -0.00607 -2.60439 D141 2.79944 0.00001 -0.00391 -0.00173 -0.00564 2.79379 D142 -0.42403 0.00002 -0.00342 -0.00217 -0.00559 -0.42963 D143 -1.45783 -0.00002 -0.00342 -0.00257 -0.00599 -1.46382 D144 1.60188 0.00000 -0.00293 -0.00301 -0.00594 1.59594 D145 -1.30031 0.00000 0.00471 -0.00165 0.00307 -1.29724 D146 2.77081 -0.00003 0.00437 -0.00197 0.00239 2.77320 D147 0.71999 0.00005 0.00490 -0.00109 0.00382 0.72381 D148 -0.07544 0.00000 -0.00003 -0.00024 -0.00027 -0.07571 D149 3.06415 0.00001 -0.00022 -0.00039 -0.00062 3.06353 D150 -3.13042 -0.00002 -0.00053 0.00021 -0.00031 -3.13073 D151 0.00918 -0.00001 -0.00072 0.00006 -0.00066 0.00852 D152 -0.03192 -0.00008 -0.00312 -0.00110 -0.00422 -0.03614 D153 3.10449 -0.00006 -0.00250 -0.00107 -0.00357 3.10092 D154 -1.15844 0.00000 -0.00012 0.00086 0.00074 -1.15770 D155 0.90178 0.00001 -0.00025 0.00096 0.00071 0.90249 D156 3.02773 -0.00002 -0.00029 0.00078 0.00049 3.02822 D157 1.97785 0.00002 0.00051 0.00089 0.00141 1.97926 D158 -2.24511 0.00003 0.00038 0.00099 0.00137 -2.24374 D159 -0.11917 0.00000 0.00035 0.00081 0.00116 -0.11801 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.048746 0.001800 NO RMS Displacement 0.008600 0.001200 NO Predicted change in Energy=-2.976767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198951 -0.102289 -0.241791 2 6 0 0.039091 -0.191584 1.255982 3 8 0 1.262229 -0.034220 1.863363 4 6 0 1.321927 -0.168429 3.249740 5 6 0 1.041463 -1.364788 3.899019 6 6 0 1.157360 -1.444220 5.277096 7 6 0 1.693874 -0.432209 6.053238 8 6 0 2.001450 0.772845 5.396931 9 6 0 1.786788 0.902780 4.022105 10 1 0 2.019194 1.833393 3.513005 11 1 0 2.420583 1.608094 5.952225 12 6 0 2.039589 -0.747788 7.496059 13 6 0 1.635707 -2.175599 7.968273 14 6 0 1.745345 -3.251694 6.837048 15 6 0 0.748696 -2.823448 5.732319 16 6 0 -0.683235 -2.829027 6.325850 17 1 0 -1.402644 -2.487163 5.571408 18 1 0 -0.951046 -3.863768 6.581931 19 6 0 -0.764625 -1.922795 7.569471 20 7 0 0.288619 -2.161787 8.565553 21 6 0 0.018527 -3.291258 9.446104 22 1 0 -0.934323 -3.122707 9.960011 23 1 0 -0.041460 -4.279041 8.952393 24 1 0 0.803136 -3.350271 10.209059 25 1 0 -0.701458 -0.876735 7.247359 26 1 0 -1.735646 -2.039031 8.063014 27 6 0 0.814885 -3.581430 4.373939 28 6 0 2.126840 -4.404875 4.196958 29 6 0 3.290670 -3.937259 5.030418 30 6 0 3.124517 -3.447801 6.261614 31 1 0 3.989820 -3.185110 6.868596 32 1 0 4.277974 -4.094519 4.603346 33 8 0 2.560635 -4.415151 2.821536 34 6 0 1.853940 -5.198247 1.971447 35 8 0 0.925202 -5.896997 2.314575 36 6 0 2.382225 -5.066671 0.563639 37 1 0 2.193838 -4.050546 0.200475 38 1 0 3.464438 -5.226873 0.542152 39 1 0 1.879870 -5.786828 -0.082965 40 1 0 1.877347 -5.439656 4.468115 41 1 0 -0.036885 -4.243213 4.215578 42 8 0 0.703095 -2.560590 3.332860 43 1 0 1.413922 -4.205640 7.276106 44 1 0 2.325337 -2.454994 8.774312 45 1 0 3.126806 -0.638664 7.611411 46 1 0 1.586922 -0.031803 8.192485 47 8 0 -0.989813 -0.376498 1.853718 48 1 0 0.757938 0.797398 -0.515995 49 1 0 0.769513 -0.965246 -0.602476 50 1 0 -0.785330 -0.094817 -0.710946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508925 0.000000 3 O 2.359421 1.374679 0.000000 4 C 3.668274 2.370922 1.394136 0.000000 5 C 4.410220 3.060523 2.441935 1.389784 0.000000 6 C 5.759986 4.357634 3.694952 2.401021 1.385222 7 C 6.478505 5.080341 4.230811 2.840339 2.436391 8 C 5.984149 4.682780 3.699176 2.440937 2.781149 9 C 4.659635 3.450147 2.411078 1.400047 2.390089 10 H 4.599852 3.621531 2.604283 2.136066 3.366501 11 H 6.799036 5.564624 4.556070 3.415627 3.867254 12 C 7.979908 6.576466 5.730684 4.345334 3.783602 13 C 8.588832 7.179161 6.480349 5.137290 4.191583 14 C 7.900636 6.589679 5.943323 4.749167 3.562005 15 C 6.587634 5.240976 4.797117 3.679799 2.361015 16 C 7.165701 5.760332 5.613339 4.534525 3.317845 17 H 6.484290 5.096193 5.183443 4.264969 3.167060 18 H 7.876192 6.544542 6.467528 5.470415 4.172890 19 C 8.078275 6.595695 6.343069 5.107992 4.128625 20 N 9.045379 7.574549 7.098860 5.770536 4.793592 21 C 10.200852 8.757082 8.345840 7.060159 5.960523 22 H 10.699719 9.235753 8.939760 7.671125 6.612839 23 H 10.101291 8.714845 8.364954 7.160741 5.933143 24 H 10.960597 9.524634 8.992086 7.669771 6.619332 25 H 7.582735 6.075726 5.792523 4.536160 3.806226 26 H 8.744336 7.273131 7.172322 6.001293 5.050326 27 C 5.812810 4.670606 4.368731 3.628980 2.278242 28 C 6.475454 5.546157 5.029498 4.415041 3.241750 29 C 7.215393 6.232913 5.420196 4.609863 3.599527 30 C 7.876907 6.721544 5.870713 4.803644 3.776230 31 H 8.627403 7.488049 6.513081 5.414253 4.563416 32 H 7.486767 6.663773 5.752239 5.097514 4.292145 33 O 5.793298 5.162137 4.668673 4.444368 3.574013 34 C 5.797086 5.373290 5.198941 5.216909 4.367043 35 O 6.375037 5.870055 5.889766 5.817940 4.802593 36 C 5.482745 5.453081 5.316883 5.686137 5.160072 37 H 4.445661 4.544074 4.445668 5.012891 4.713861 38 H 6.126935 6.131614 5.793010 6.124479 5.661719 39 H 5.929983 6.040530 6.104275 6.556267 6.009456 40 H 7.313530 6.421779 6.031737 5.438637 4.198467 41 H 6.088597 5.018035 4.993619 4.402622 3.090044 42 O 4.367555 3.219707 2.975668 2.472307 1.365640 43 H 8.650574 7.365100 6.835316 5.702558 4.428757 44 H 9.557555 8.177728 7.399430 6.062682 5.158039 45 H 8.398381 7.079925 6.073060 4.743721 4.319463 46 H 8.548008 7.108895 6.337446 4.951729 4.528601 47 O 2.424770 1.204212 2.277925 2.708563 3.047303 48 H 1.094117 2.152843 2.570456 3.928316 4.924204 49 H 1.095595 2.141480 2.681406 3.972360 4.527366 50 H 1.090400 2.134910 3.289869 4.486979 5.118767 6 7 8 9 10 6 C 0.000000 7 C 1.383621 0.000000 8 C 2.375336 1.406235 0.000000 9 C 2.734884 2.432351 1.397536 0.000000 10 H 3.820670 3.419294 2.162002 1.085926 0.000000 11 H 3.371669 2.168213 1.087045 2.150471 2.482271 12 C 2.487396 1.516853 2.592319 3.854431 4.746329 13 C 2.829517 2.590396 3.929235 5.007144 6.005706 14 C 2.458890 2.926858 4.282107 5.018493 6.081313 15 C 1.508809 2.591210 3.822983 4.229331 5.312785 16 C 2.530883 3.386695 4.587364 5.033353 6.078930 17 H 2.779923 3.747455 4.716561 4.905561 5.883299 18 H 3.464417 4.364712 5.623134 6.063697 7.120272 19 C 3.029528 3.250389 4.431431 5.203594 6.189791 20 N 3.476142 3.358260 4.646076 5.681462 6.669678 21 C 4.699905 4.742624 6.069984 7.080710 8.091129 22 H 5.396494 5.423013 6.679505 7.672530 8.651594 23 H 4.793870 5.120020 6.506639 7.382513 8.437718 24 H 5.299317 5.155516 6.449234 7.571949 8.554900 25 H 2.767522 2.713143 3.667548 4.445257 5.356505 26 H 4.060126 4.287503 5.383357 6.114797 7.056704 27 C 2.345346 3.675630 4.627543 4.601796 5.613544 28 C 3.297282 4.406280 5.316431 5.321411 6.276573 29 C 3.290457 3.985133 4.897090 5.167623 6.100788 30 C 2.975453 3.344242 4.452281 5.072719 6.055378 31 H 3.685973 3.676226 4.667421 5.446715 6.350491 32 H 4.149248 4.710867 5.431718 5.613987 6.436697 33 O 4.101877 5.201826 5.818990 5.506414 6.309960 34 C 5.050274 6.277081 6.885465 6.436788 7.200533 35 O 5.353285 6.665761 7.426037 7.063637 7.898860 36 C 6.069525 7.217185 7.589838 6.924586 7.512752 37 H 5.799940 6.899069 7.092620 6.269448 6.754561 38 H 6.484657 7.516366 7.855305 7.245497 7.795002 39 H 6.936175 8.146135 8.548295 7.849275 8.427229 40 H 4.139607 5.255550 6.282776 6.358744 7.336866 41 H 3.222950 4.571243 5.541772 5.463008 6.453387 42 O 2.287509 3.593342 4.130121 3.693831 4.590388 43 H 3.418671 3.976501 5.353672 6.068238 7.141233 44 H 3.823134 3.448862 4.683007 5.843642 6.794508 45 H 3.158585 2.126928 2.857045 4.129748 4.912719 46 H 3.267864 2.179024 2.938438 4.278488 5.056021 47 O 4.179701 4.984099 4.777342 3.748062 4.085459 48 H 6.224492 6.748535 6.042319 4.654459 4.347055 49 H 5.911786 6.740704 6.366436 5.090297 5.131400 50 H 6.438290 7.212105 6.769426 5.478391 5.424491 11 12 13 14 15 11 H 0.000000 12 C 2.842316 0.000000 13 C 4.358533 1.557161 0.000000 14 C 4.985619 2.605843 1.565142 0.000000 15 C 4.741532 3.014224 2.491182 1.548267 0.000000 16 C 5.427829 3.621425 2.915822 2.517534 1.550076 17 H 5.615444 4.310298 3.882475 3.477957 2.183401 18 H 6.457994 4.414619 3.385727 2.776733 2.166386 19 C 5.022770 3.041324 2.446334 2.932979 2.544885 20 N 5.058336 2.491809 1.473629 2.509518 2.945621 21 C 6.479252 3.789011 2.458444 3.128999 3.813684 22 H 7.049696 4.533812 3.386604 4.117057 4.560207 23 H 7.051314 4.349876 2.864586 2.953439 3.621046 24 H 6.732173 3.957537 2.663484 3.502561 4.507960 25 H 4.195103 2.755326 2.769315 3.434477 2.861465 26 H 5.918715 4.030031 3.375448 3.884694 3.495626 27 C 5.656891 4.390564 3.945801 2.653562 1.556957 28 C 6.270809 4.926049 4.408367 2.906104 2.599525 29 C 5.688384 4.221056 3.804384 2.474256 2.862669 30 C 5.114032 3.160853 2.597641 1.507215 2.512867 31 H 5.126114 3.183967 2.787516 2.245683 3.453521 32 H 6.147290 4.957697 4.688983 3.480515 3.917398 33 O 6.789721 5.964244 5.688584 4.259422 3.780120 34 C 7.905312 7.096646 6.719074 5.241654 4.583165 35 O 8.473197 7.389452 6.805728 5.303116 4.599874 36 C 8.578510 8.174876 7.983997 6.561664 5.866492 37 H 8.071818 8.009840 8.010345 6.699508 5.847692 38 H 8.779254 8.393403 8.234185 6.817795 6.331631 39 H 9.560375 9.102694 8.827402 7.370996 6.624100 40 H 7.222775 5.586447 4.792031 3.227452 3.117148 41 H 6.579733 5.224107 4.599490 3.321379 2.221120 42 O 5.214285 4.733360 4.743948 3.720652 2.414245 43 H 6.046944 3.520878 2.156235 1.101194 2.176295 44 H 4.947922 2.151775 1.096973 2.173503 3.446053 45 H 2.880897 1.098751 2.170920 3.055486 3.736265 46 H 2.898796 1.096609 2.156041 3.497142 3.814226 47 O 5.689215 6.414916 6.893323 6.370355 4.904439 48 H 6.727518 8.259736 9.032829 8.452063 7.221637 49 H 7.232719 8.200405 8.699022 7.843890 6.601740 50 H 7.587861 8.704106 9.247698 8.564018 7.163402 16 17 18 19 20 16 C 0.000000 17 H 1.097088 0.000000 18 H 1.099085 1.766391 0.000000 19 C 1.540932 2.172057 2.185718 0.000000 20 N 2.531004 3.454149 2.892795 1.469224 0.000000 21 C 3.231425 4.204707 3.077552 2.451075 1.457402 22 H 3.654643 4.459044 3.458450 2.680162 2.088891 23 H 3.068084 4.061367 2.572719 2.826187 2.177467 24 H 4.190502 5.207516 4.061637 3.385704 2.092447 25 H 2.158925 2.427746 3.070416 1.096352 2.090274 26 H 2.179312 2.553392 2.477674 1.095435 2.089321 27 C 2.573020 2.747505 2.841382 3.931583 4.456677 28 C 3.861606 4.245467 3.931193 5.088726 5.243579 29 C 4.324147 4.941927 4.517161 5.191365 4.966064 30 C 3.858236 4.679145 4.109239 4.377392 3.873537 31 H 4.717924 5.590035 4.995488 4.968844 4.198302 32 H 5.402045 5.982487 5.595596 6.240359 5.945544 33 O 5.031770 5.194855 5.174601 6.309681 6.575215 34 C 5.568778 5.560129 5.559257 6.994522 7.426477 35 O 5.299985 5.258593 5.085731 6.801745 7.309704 36 C 6.899796 6.786520 6.984090 8.298693 8.766537 37 H 6.876764 6.650246 7.116752 8.220822 8.784748 38 H 7.510261 7.515844 7.604833 8.842235 9.157268 39 H 7.509394 7.323566 7.492201 8.971280 9.511565 40 H 4.101603 4.548935 3.866710 5.382075 5.482470 41 H 2.621248 2.605242 2.565014 4.142770 4.833277 42 O 3.309375 3.074187 3.871811 4.528781 5.264211 43 H 2.682558 3.713785 2.488339 3.169150 2.665767 44 H 3.896971 4.915025 4.186391 3.358980 2.068278 45 H 4.578949 5.300422 5.300000 4.098047 3.359405 46 H 4.057389 4.672937 4.870228 3.081197 2.522222 47 O 5.109682 4.294945 5.875249 5.925502 7.061896 48 H 7.876471 7.246581 8.661851 8.665588 9.563031 49 H 7.320236 6.719475 7.935833 8.369659 9.258279 50 H 7.550022 6.750731 8.210877 8.479813 9.564474 21 22 23 24 25 21 C 0.000000 22 H 1.095643 0.000000 23 H 1.105923 1.774714 0.000000 24 H 1.095990 1.769908 1.776280 0.000000 25 H 3.344066 3.529461 3.862438 4.141721 0.000000 26 H 2.560885 2.327030 2.945999 3.573553 1.756636 27 C 5.142493 5.871486 4.709801 5.839709 4.227436 28 C 5.765297 6.650373 5.227955 6.245778 5.454539 29 C 5.533761 6.543313 5.157693 5.775007 5.497156 30 C 4.451141 5.500728 4.237295 4.580464 4.713827 31 H 4.735607 5.814458 4.667988 4.619623 5.242151 32 H 6.499263 7.536997 6.132354 6.637200 6.491509 33 O 7.184034 8.052514 6.661594 7.668003 6.538315 34 C 7.929429 8.712028 7.291850 8.507494 7.282910 35 O 7.646610 8.343094 6.900206 8.295999 7.223671 36 C 9.361482 10.152355 8.767315 9.923391 8.469758 37 H 9.528386 10.290521 9.035753 10.128978 8.253144 38 H 9.741728 10.605314 9.160887 10.200650 9.013224 39 H 10.024750 10.764692 9.359627 10.631177 9.192710 40 H 5.731596 6.590498 5.013740 6.203055 5.932511 41 H 5.316736 5.921101 4.736952 6.117581 4.578922 42 O 6.194696 6.849543 5.923393 6.922118 4.486808 43 H 2.737172 3.726975 2.221140 3.115594 3.944271 44 H 2.544015 3.532295 2.993425 2.275328 3.739516 45 H 4.479257 5.308405 5.008841 4.415884 3.852897 46 H 3.828246 4.362856 4.611738 3.961454 2.616076 47 O 8.194931 8.559014 8.156003 9.048188 5.424458 48 H 10.793852 11.312722 10.773098 11.499217 8.074790 49 H 10.341579 10.914386 10.145660 11.071529 7.986958 50 H 10.678440 11.093225 10.556571 11.505117 7.997065 26 27 28 29 30 26 H 0.000000 27 C 4.742729 0.000000 28 C 5.955032 1.559042 0.000000 29 C 6.169584 2.585941 1.505928 0.000000 30 C 5.371300 2.985896 2.484784 1.335298 0.000000 31 H 5.959957 4.057166 3.477954 2.105573 1.089120 32 H 7.235880 3.508400 2.211074 1.087148 2.120980 33 O 7.181718 2.480462 1.442245 2.374972 3.617716 34 C 7.744221 3.076638 2.378406 3.607158 4.804577 35 O 7.416777 3.100807 2.685839 4.100221 5.139520 36 C 9.075467 4.379599 3.701919 4.696058 5.969813 37 H 9.017015 4.420338 4.012719 4.954212 6.161726 38 H 9.683314 4.940669 3.977745 4.673096 5.999407 39 H 9.668242 5.085466 4.504279 5.617646 6.875600 40 H 6.127093 2.142592 1.098429 2.137958 2.956275 41 H 4.748365 1.090205 2.169836 3.439504 3.848819 42 O 5.347321 1.462346 2.484976 3.387103 3.902311 43 H 3.902973 3.028375 3.166875 2.938933 2.128298 44 H 4.143737 4.786816 4.979318 4.140740 2.817447 45 H 5.080198 4.948340 5.181000 4.191551 3.116602 46 H 3.883965 5.270407 5.948068 5.306036 4.214440 47 O 6.471138 4.458703 5.606436 6.410380 6.766843 48 H 9.373510 6.564209 7.151886 7.719741 8.340168 49 H 9.084027 5.622382 6.058709 6.849714 7.669736 50 H 9.036893 6.369711 7.151564 8.021308 8.668679 31 32 33 34 35 31 H 0.000000 32 H 2.457929 0.000000 33 O 4.464781 2.495377 0.000000 34 C 5.709358 3.744469 1.354735 0.000000 35 O 6.122526 4.441676 2.264402 1.211834 0.000000 36 C 6.773265 4.567076 2.356779 1.509411 2.424486 37 H 6.959768 4.871430 2.671598 2.137543 3.080298 38 H 6.668487 4.293875 2.582894 2.153464 3.168323 39 H 7.716542 5.529586 3.283453 2.137220 2.582967 40 H 3.912522 2.755121 2.056142 2.508422 2.398641 41 H 4.936844 4.334798 2.952969 3.086006 2.697115 42 O 4.867650 4.092290 2.674192 3.183571 3.495404 43 H 2.800499 3.919029 4.604568 5.414637 5.264630 44 H 2.633500 4.888537 6.271613 7.350281 7.452247 45 H 2.789436 4.724042 6.125791 7.363367 7.781620 46 H 4.179706 6.052218 7.000640 8.091030 8.329959 47 O 7.604870 7.009544 5.463796 5.599112 5.861364 48 H 8.990974 7.907538 6.446666 6.583035 7.270147 49 H 8.432976 7.014430 5.180137 5.071426 5.731980 50 H 9.476361 8.359208 6.506857 6.340819 6.763505 36 37 38 39 40 36 C 0.000000 37 H 1.095394 0.000000 38 H 1.094217 1.764912 0.000000 39 H 1.090451 1.787063 1.793092 0.000000 40 H 3.954612 4.499172 4.239968 4.564303 0.000000 41 H 4.457223 4.597205 5.169227 4.953197 2.271461 42 O 4.094937 3.775462 4.745749 4.843683 3.310090 43 H 6.836388 7.120174 7.112923 7.541431 3.101995 44 H 8.616221 8.722027 8.760670 9.473696 5.258540 45 H 8.356599 8.211780 8.434458 9.341406 5.872902 46 H 9.175059 8.966095 9.436176 10.084107 6.572683 47 O 5.918840 5.134927 6.714663 6.423199 6.378969 48 H 6.179905 5.106633 6.688547 6.693152 8.061965 49 H 4.558767 3.491777 5.170518 4.974981 6.852630 50 H 6.031360 5.035268 6.780028 6.316379 7.904419 41 42 43 44 45 41 H 0.000000 42 O 2.039112 0.000000 43 H 3.387194 4.331357 0.000000 44 H 5.436900 5.679105 2.477915 0.000000 45 H 5.876512 5.279600 3.971111 2.300814 0.000000 46 H 6.015689 5.549043 4.276751 2.599160 1.754187 47 O 4.630112 3.134335 7.059926 7.950157 7.082818 48 H 6.958972 5.108109 9.283187 9.967177 8.586532 49 H 5.882940 4.246928 8.543271 9.621024 8.551691 50 H 6.483826 4.964656 9.248166 10.257525 9.212068 46 47 48 49 50 46 H 0.000000 47 O 6.851156 0.000000 48 H 8.787060 3.169891 0.000000 49 H 8.882050 3.078107 1.764803 0.000000 50 H 9.214263 2.588177 1.793246 1.785203 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.790636 -2.288931 -0.607921 2 6 0 -3.288021 -2.250755 -0.740386 3 8 0 -2.715139 -2.140705 0.504377 4 6 0 -1.328896 -2.009386 0.572945 5 6 0 -0.654340 -0.910070 0.055279 6 6 0 0.721309 -0.819742 0.190445 7 6 0 1.467681 -1.695984 0.958258 8 6 0 0.785262 -2.797751 1.504070 9 6 0 -0.585339 -2.959105 1.283783 10 1 0 -1.114470 -3.811060 1.700231 11 1 0 1.316641 -3.525372 2.112240 12 6 0 2.905673 -1.325333 1.267511 13 6 0 3.409991 -0.025778 0.573558 14 6 0 2.292869 1.058409 0.411556 15 6 0 1.208026 0.431527 -0.497986 16 6 0 1.838621 0.116451 -1.878498 17 1 0 1.098013 -0.368385 -2.526601 18 1 0 2.117359 1.064511 -2.359618 19 6 0 3.069948 -0.796860 -1.723037 20 7 0 4.041830 -0.341136 -0.719852 21 6 0 4.946261 0.693091 -1.206063 22 1 0 5.482146 0.314303 -2.083435 23 1 0 4.469425 1.647959 -1.495755 24 1 0 5.689360 0.916288 -0.431995 25 1 0 2.730360 -1.800383 -1.440886 26 1 0 3.590301 -0.901665 -2.681279 27 6 0 -0.139878 1.197938 -0.638998 28 6 0 -0.338327 2.291463 0.454360 29 6 0 0.457335 2.083751 1.715945 30 6 0 1.684816 1.558446 1.696831 31 1 0 2.265000 1.487024 2.615780 32 1 0 0.007178 2.458310 2.631890 33 8 0 -1.724251 2.409564 0.835592 34 6 0 -2.543606 3.025746 -0.050007 35 8 0 -2.165800 3.499840 -1.099311 36 6 0 -3.966526 3.026567 0.453600 37 1 0 -4.340146 1.997271 0.482694 38 1 0 -4.013707 3.421152 1.473104 39 1 0 -4.588765 3.624447 -0.213063 40 1 0 -0.044994 3.243454 -0.008474 41 1 0 -0.265900 1.657512 -1.619537 42 8 0 -1.193171 0.187122 -0.553657 43 1 0 2.754921 1.911981 -0.108588 44 1 0 4.201993 0.391096 1.207830 45 1 0 2.991024 -1.193616 2.354995 46 1 0 3.602620 -2.129737 1.003403 47 8 0 -2.660968 -2.302260 -1.767166 48 1 0 -5.093000 -3.041018 0.126947 49 1 0 -5.152815 -1.318306 -0.251490 50 1 0 -5.234087 -2.508483 -1.579579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2721432 0.1746288 0.1304584 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2686.0591018727 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001391 -0.000078 0.000241 Ang= 0.16 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) = -1244.94182029 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001674 -0.000026873 0.000010276 2 6 -0.000028172 -0.000111099 0.000030913 3 8 0.000059594 -0.000053893 -0.000039993 4 6 -0.000032997 0.000032717 0.000064788 5 6 0.000036620 -0.000021865 -0.000018483 6 6 -0.000078110 0.000037743 0.000026055 7 6 0.000059627 0.000041449 -0.000036271 8 6 -0.000048550 -0.000087330 -0.000029721 9 6 -0.000015140 -0.000056909 0.000043103 10 1 0.000002914 0.000000696 0.000005884 11 1 0.000005557 -0.000003780 0.000006545 12 6 -0.000011802 0.000065410 -0.000012834 13 6 -0.000039226 -0.000065719 -0.000031194 14 6 0.000038646 0.000072503 0.000015688 15 6 0.000026290 -0.000043063 -0.000110454 16 6 -0.000015078 0.000059413 0.000066723 17 1 -0.000000498 -0.000000838 -0.000005431 18 1 0.000008211 -0.000015637 -0.000000184 19 6 -0.000016885 -0.000028344 -0.000044088 20 7 0.000045606 -0.000023033 0.000023263 21 6 0.000014156 0.000062483 -0.000043952 22 1 -0.000005972 -0.000016382 -0.000008406 23 1 0.000016590 -0.000027022 -0.000001547 24 1 -0.000009149 -0.000000664 0.000028648 25 1 -0.000008739 0.000021187 0.000006115 26 1 -0.000000596 -0.000003111 -0.000003830 27 6 0.000034901 0.000013357 0.000091458 28 6 -0.000032765 0.000060373 0.000165655 29 6 0.000013565 -0.000018506 -0.000091923 30 6 -0.000061921 -0.000023029 0.000024869 31 1 0.000007017 0.000007231 0.000009235 32 1 0.000000899 0.000004677 0.000019496 33 8 0.000055051 -0.000006525 -0.000118713 34 6 0.000044285 0.000031745 -0.000001950 35 8 -0.000041409 -0.000059692 -0.000065558 36 6 -0.000045829 0.000039934 0.000049667 37 1 0.000007605 0.000002311 0.000000489 38 1 0.000004114 -0.000017547 0.000003042 39 1 -0.000001470 -0.000007644 0.000004461 40 1 0.000007763 -0.000006152 0.000005700 41 1 0.000017443 0.000000953 -0.000023413 42 8 -0.000027828 0.000074599 -0.000039188 43 1 0.000000038 -0.000029475 0.000004677 44 1 -0.000010605 -0.000023077 0.000006995 45 1 0.000014850 0.000014550 0.000006555 46 1 -0.000004073 -0.000017529 -0.000004997 47 8 0.000003966 0.000068916 0.000009880 48 1 -0.000012802 0.000037164 -0.000009754 49 1 0.000020574 0.000030687 0.000007302 50 1 0.000005408 0.000014638 0.000004399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165655 RMS 0.000039301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119451 RMS 0.000021954 Search for a local minimum. Step number 22 out of a maximum of 300 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= -4.08D-06 DEPred=-2.98D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 1.9684D+00 1.5409D-01 Trust test= 1.37D+00 RLast= 5.14D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 -1 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00096 0.00312 0.00524 0.00549 0.00607 Eigenvalues --- 0.00728 0.00809 0.01039 0.01244 0.01269 Eigenvalues --- 0.01450 0.01768 0.01842 0.02077 0.02169 Eigenvalues --- 0.02217 0.02380 0.02442 0.02481 0.02665 Eigenvalues --- 0.02781 0.02788 0.02819 0.02822 0.03095 Eigenvalues --- 0.03409 0.03608 0.03781 0.04209 0.04250 Eigenvalues --- 0.04407 0.04597 0.04800 0.04916 0.04990 Eigenvalues --- 0.05336 0.05451 0.05594 0.05695 0.05863 Eigenvalues --- 0.06180 0.06605 0.06844 0.06862 0.07154 Eigenvalues --- 0.07201 0.07323 0.07367 0.07441 0.07642 Eigenvalues --- 0.07945 0.07990 0.08379 0.08594 0.09401 Eigenvalues --- 0.09632 0.09807 0.10450 0.11102 0.12254 Eigenvalues --- 0.14254 0.15219 0.15661 0.15836 0.15945 Eigenvalues --- 0.15988 0.15996 0.15999 0.16003 0.16012 Eigenvalues --- 0.16013 0.16041 0.16056 0.16206 0.16597 Eigenvalues --- 0.16875 0.17504 0.17843 0.19928 0.21631 Eigenvalues --- 0.22548 0.22786 0.23746 0.23814 0.24540 Eigenvalues --- 0.24770 0.24998 0.25039 0.25136 0.25761 Eigenvalues --- 0.25879 0.26453 0.26854 0.27405 0.27695 Eigenvalues --- 0.28167 0.29055 0.29971 0.30133 0.30501 Eigenvalues --- 0.30897 0.31420 0.31761 0.31823 0.31930 Eigenvalues --- 0.31952 0.31985 0.32029 0.32072 0.32102 Eigenvalues --- 0.32120 0.32144 0.32150 0.32188 0.32210 Eigenvalues --- 0.32219 0.32261 0.32293 0.32395 0.32610 Eigenvalues --- 0.32899 0.33326 0.33343 0.33427 0.33514 Eigenvalues --- 0.33941 0.34819 0.35733 0.37190 0.38613 Eigenvalues --- 0.43493 0.45913 0.47625 0.50073 0.51806 Eigenvalues --- 0.52541 0.53672 0.54222 0.55157 0.55712 Eigenvalues --- 0.55979 0.63040 0.99459 1.00132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.35612986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46732 -0.39431 -0.24029 0.19036 -0.02308 Iteration 1 RMS(Cart)= 0.00276241 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85145 0.00000 0.00002 -0.00001 0.00001 2.85146 R2 2.06758 0.00002 0.00008 0.00003 0.00011 2.06769 R3 2.07038 -0.00001 -0.00003 -0.00005 -0.00008 2.07029 R4 2.06056 -0.00001 -0.00002 -0.00001 -0.00003 2.06052 R5 2.59777 -0.00001 -0.00011 0.00005 -0.00006 2.59771 R6 2.27563 -0.00001 0.00002 -0.00001 0.00000 2.27563 R7 2.63454 -0.00001 0.00000 0.00007 0.00007 2.63461 R8 2.62631 -0.00009 -0.00005 -0.00005 -0.00010 2.62621 R9 2.64571 -0.00006 -0.00015 0.00001 -0.00014 2.64556 R10 2.61769 -0.00003 -0.00014 0.00007 -0.00008 2.61761 R11 2.58069 -0.00006 -0.00019 0.00003 -0.00016 2.58053 R12 2.61466 -0.00002 0.00000 0.00004 0.00003 2.61469 R13 2.85124 -0.00004 -0.00005 -0.00004 -0.00009 2.85115 R14 2.65740 -0.00011 -0.00020 -0.00001 -0.00020 2.65720 R15 2.86644 -0.00002 0.00004 -0.00002 0.00002 2.86646 R16 2.64096 -0.00007 -0.00007 0.00003 -0.00003 2.64093 R17 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R18 2.05210 0.00000 0.00000 -0.00001 0.00000 2.05210 R19 2.94261 0.00004 0.00004 0.00006 0.00010 2.94270 R20 2.07634 0.00002 0.00006 -0.00002 0.00004 2.07638 R21 2.07229 -0.00001 -0.00005 0.00000 -0.00006 2.07223 R22 2.95769 -0.00003 -0.00002 -0.00005 -0.00007 2.95762 R23 2.78475 -0.00003 -0.00005 -0.00007 -0.00012 2.78463 R24 2.07298 0.00000 0.00005 -0.00002 0.00003 2.07301 R25 2.92580 0.00000 0.00009 -0.00011 -0.00002 2.92578 R26 2.84822 -0.00003 -0.00014 0.00001 -0.00014 2.84809 R27 2.08095 0.00003 0.00007 0.00000 0.00007 2.08102 R28 2.92922 0.00001 0.00010 0.00003 0.00013 2.92935 R29 2.94222 -0.00005 -0.00018 -0.00011 -0.00028 2.94194 R30 2.07320 0.00000 0.00000 0.00000 0.00001 2.07320 R31 2.07697 0.00001 0.00004 0.00000 0.00004 2.07701 R32 2.91194 -0.00005 -0.00022 -0.00002 -0.00025 2.91169 R33 2.77643 0.00002 -0.00011 0.00008 -0.00003 2.77640 R34 2.07181 0.00002 0.00004 0.00001 0.00005 2.07185 R35 2.07007 0.00000 -0.00003 0.00001 -0.00002 2.07005 R36 2.75409 -0.00004 -0.00018 -0.00002 -0.00020 2.75389 R37 2.07047 0.00000 -0.00004 -0.00002 -0.00006 2.07040 R38 2.08989 0.00002 0.00005 0.00005 0.00010 2.08999 R39 2.07112 0.00001 0.00005 0.00004 0.00009 2.07121 R40 2.94616 -0.00002 0.00029 -0.00018 0.00012 2.94628 R41 2.06019 -0.00001 -0.00014 0.00006 -0.00008 2.06010 R42 2.76343 0.00003 0.00019 0.00003 0.00023 2.76366 R43 2.84579 -0.00003 -0.00001 -0.00007 -0.00008 2.84571 R44 2.72545 0.00012 -0.00012 0.00021 0.00009 2.72554 R45 2.07573 0.00001 0.00006 -0.00002 0.00004 2.07577 R46 2.52335 0.00003 0.00003 0.00000 0.00003 2.52338 R47 2.05441 -0.00001 -0.00001 0.00000 0.00000 2.05441 R48 2.05814 0.00001 0.00003 0.00000 0.00004 2.05818 R49 2.56008 0.00004 0.00010 -0.00004 0.00006 2.56014 R50 2.29003 0.00005 0.00012 -0.00005 0.00007 2.29010 R51 2.85237 -0.00007 -0.00035 0.00006 -0.00029 2.85208 R52 2.07000 0.00000 -0.00001 -0.00002 -0.00003 2.06997 R53 2.06777 0.00001 0.00004 0.00000 0.00004 2.06781 R54 2.06065 0.00000 0.00002 -0.00001 0.00000 2.06066 A1 1.93003 0.00000 -0.00021 -0.00020 -0.00041 1.92962 A2 1.91276 0.00001 0.00033 0.00015 0.00048 1.91324 A3 1.90906 0.00000 -0.00005 0.00003 -0.00002 1.90904 A4 1.87456 0.00000 -0.00004 -0.00005 -0.00010 1.87447 A5 1.92593 -0.00002 -0.00024 -0.00013 -0.00038 1.92555 A6 1.91118 0.00001 0.00022 0.00022 0.00044 1.91161 A7 1.91509 -0.00002 -0.00006 0.00000 -0.00005 1.91503 A8 2.20472 0.00002 0.00004 0.00005 0.00009 2.20481 A9 2.16337 0.00000 0.00002 -0.00005 -0.00003 2.16334 A10 2.05608 -0.00011 -0.00033 -0.00014 -0.00047 2.05560 A11 2.13982 -0.00004 -0.00009 -0.00020 -0.00029 2.13952 A12 2.08193 0.00004 0.00006 0.00019 0.00025 2.08218 A13 2.05772 0.00000 0.00003 0.00001 0.00004 2.05776 A14 2.09122 -0.00001 -0.00007 0.00002 -0.00006 2.09116 A15 2.22697 -0.00002 0.00003 -0.00010 -0.00006 2.22691 A16 1.96379 0.00003 0.00005 0.00008 0.00013 1.96392 A17 2.15143 0.00000 0.00006 -0.00002 0.00005 2.15148 A18 1.90700 -0.00001 -0.00004 -0.00010 -0.00013 1.90687 A19 2.21979 0.00001 0.00000 0.00008 0.00009 2.21988 A20 2.03733 -0.00001 0.00000 -0.00004 -0.00005 2.03728 A21 2.05983 0.00002 -0.00004 0.00005 0.00001 2.05984 A22 2.18019 0.00000 0.00006 0.00000 0.00006 2.18025 A23 2.10042 0.00001 -0.00003 0.00005 0.00003 2.10044 A24 2.09944 -0.00001 0.00001 -0.00003 -0.00002 2.09942 A25 2.08325 0.00000 0.00001 -0.00002 -0.00001 2.08324 A26 2.12066 0.00000 0.00004 -0.00004 0.00001 2.12066 A27 2.05796 0.00000 0.00002 0.00002 0.00003 2.05799 A28 2.10366 -0.00001 -0.00005 0.00001 -0.00004 2.10362 A29 2.00436 -0.00002 -0.00005 -0.00007 -0.00011 2.00424 A30 1.88044 0.00000 -0.00002 0.00002 0.00000 1.88045 A31 1.95429 0.00001 -0.00013 0.00011 -0.00002 1.95427 A32 1.89218 0.00001 0.00003 0.00001 0.00004 1.89222 A33 1.87446 0.00001 0.00005 -0.00003 0.00001 1.87447 A34 1.85140 0.00000 0.00014 -0.00005 0.00009 1.85149 A35 1.97477 0.00000 -0.00002 0.00004 0.00003 1.97480 A36 1.92988 0.00000 0.00003 0.00007 0.00011 1.92999 A37 1.86848 0.00001 0.00009 0.00003 0.00012 1.86860 A38 1.94274 0.00000 0.00013 -0.00016 -0.00004 1.94270 A39 1.88801 -0.00001 -0.00009 0.00001 -0.00008 1.88793 A40 1.85381 -0.00001 -0.00017 0.00002 -0.00015 1.85366 A41 1.85505 0.00000 -0.00012 0.00015 0.00003 1.85509 A42 2.01473 0.00001 0.00013 -0.00006 0.00007 2.01480 A43 1.86121 0.00000 0.00004 -0.00001 0.00003 1.86124 A44 1.93115 0.00000 0.00006 0.00005 0.00011 1.93126 A45 1.90749 0.00000 0.00030 -0.00031 -0.00001 1.90748 A46 1.89116 -0.00001 -0.00038 0.00015 -0.00023 1.89092 A47 1.86896 0.00000 0.00014 -0.00010 0.00004 1.86900 A48 1.94876 0.00000 -0.00005 -0.00004 -0.00010 1.94866 A49 1.74191 0.00000 -0.00006 0.00007 0.00001 1.74192 A50 1.89700 -0.00001 -0.00012 0.00002 -0.00010 1.89690 A51 2.04935 0.00000 0.00019 -0.00006 0.00014 2.04949 A52 1.95151 0.00001 -0.00009 0.00010 0.00001 1.95152 A53 1.91912 0.00000 -0.00001 0.00001 0.00000 1.91912 A54 1.89410 -0.00001 -0.00029 0.00006 -0.00023 1.89387 A55 1.93446 0.00001 0.00008 0.00000 0.00008 1.93454 A56 1.86901 0.00000 0.00005 0.00001 0.00006 1.86906 A57 1.91463 0.00000 0.00008 0.00003 0.00011 1.91474 A58 1.93132 0.00000 0.00008 -0.00010 -0.00002 1.93130 A59 1.99723 -0.00001 0.00004 0.00000 0.00004 1.99727 A60 1.89755 0.00001 0.00005 0.00006 0.00011 1.89766 A61 1.92627 0.00000 -0.00013 0.00005 -0.00008 1.92619 A62 1.88924 0.00000 -0.00005 0.00001 -0.00005 1.88919 A63 1.88887 0.00001 0.00011 -0.00009 0.00002 1.88889 A64 1.85947 -0.00001 -0.00003 -0.00002 -0.00005 1.85942 A65 1.96281 0.00001 0.00011 0.00001 0.00013 1.96294 A66 1.99000 -0.00002 -0.00015 -0.00017 -0.00032 1.98968 A67 1.98540 0.00001 0.00047 0.00005 0.00053 1.98593 A68 1.90217 0.00001 -0.00008 0.00008 0.00000 1.90217 A69 2.01809 0.00001 0.00020 -0.00010 0.00010 2.01819 A70 1.90674 0.00002 -0.00002 0.00014 0.00012 1.90686 A71 1.87510 -0.00001 -0.00003 -0.00003 -0.00007 1.87503 A72 1.88006 -0.00001 -0.00006 -0.00004 -0.00010 1.87996 A73 1.87707 -0.00001 -0.00003 -0.00005 -0.00008 1.87699 A74 1.97355 0.00001 0.00006 0.00010 0.00017 1.97371 A75 1.97039 0.00001 0.00021 0.00006 0.00027 1.97066 A76 1.85253 0.00001 -0.00011 0.00001 -0.00010 1.85243 A77 1.89691 -0.00001 0.00003 -0.00005 -0.00002 1.89689 A78 1.93074 0.00000 -0.00016 -0.00004 -0.00020 1.93054 A79 1.83446 -0.00001 -0.00006 -0.00009 -0.00015 1.83431 A80 2.00812 0.00002 0.00011 0.00009 0.00020 2.00832 A81 1.94457 -0.00001 0.00019 -0.00027 -0.00008 1.94449 A82 1.85293 0.00000 0.00018 -0.00008 0.00009 1.85302 A83 1.87294 0.00000 -0.00001 -0.00010 -0.00011 1.87283 A84 1.90862 0.00000 -0.00046 0.00016 -0.00030 1.90832 A85 1.87237 0.00001 -0.00002 0.00022 0.00021 1.87258 A86 2.12699 -0.00003 0.00026 -0.00008 0.00018 2.12717 A87 2.02586 0.00003 -0.00011 0.00010 -0.00001 2.02585 A88 2.12732 0.00000 -0.00018 -0.00001 -0.00019 2.12713 A89 2.11014 0.00001 0.00017 0.00006 0.00022 2.11037 A90 2.07470 -0.00001 -0.00010 -0.00001 -0.00012 2.07458 A91 2.09834 0.00000 -0.00006 -0.00005 -0.00011 2.09824 A92 2.03268 0.00009 0.00001 0.00009 0.00010 2.03278 A93 2.15966 0.00012 0.00025 0.00004 0.00029 2.15995 A94 1.93082 -0.00005 0.00005 -0.00012 -0.00008 1.93074 A95 2.19270 -0.00007 -0.00030 0.00008 -0.00022 2.19248 A96 1.90698 0.00001 0.00012 -0.00002 0.00010 1.90709 A97 1.93019 -0.00001 0.00001 -0.00006 -0.00004 1.93015 A98 1.91160 -0.00002 -0.00019 0.00005 -0.00014 1.91146 A99 1.87486 0.00001 0.00012 -0.00006 0.00006 1.87492 A100 1.91432 0.00001 0.00012 0.00009 0.00021 1.91453 A101 1.92548 0.00000 -0.00016 -0.00002 -0.00018 1.92530 A102 1.87253 -0.00003 -0.00013 -0.00014 -0.00028 1.87226 D1 -0.88710 0.00000 -0.00298 -0.00360 -0.00658 -0.89367 D2 2.25880 -0.00005 -0.00417 -0.00375 -0.00792 2.25088 D3 1.17619 0.00000 -0.00296 -0.00369 -0.00665 1.16954 D4 -1.96110 -0.00005 -0.00415 -0.00385 -0.00799 -1.96909 D5 -3.01160 0.00002 -0.00251 -0.00332 -0.00583 -3.01743 D6 0.13430 -0.00003 -0.00370 -0.00348 -0.00717 0.12713 D7 -3.07523 -0.00005 -0.00181 -0.00071 -0.00252 -3.07775 D8 0.06218 0.00000 -0.00066 -0.00056 -0.00122 0.06096 D9 1.12245 0.00002 0.00155 0.00082 0.00237 1.12482 D10 -2.11373 0.00002 0.00153 0.00082 0.00235 -2.11138 D11 3.10805 0.00000 0.00005 -0.00008 -0.00003 3.10801 D12 0.02340 0.00000 -0.00033 -0.00015 -0.00048 0.02292 D13 0.05979 0.00000 0.00006 -0.00009 -0.00003 0.05977 D14 -3.02485 0.00000 -0.00031 -0.00016 -0.00047 -3.02532 D15 -3.02047 0.00000 -0.00027 0.00017 -0.00010 -3.02056 D16 0.07554 0.00000 -0.00011 0.00003 -0.00008 0.07546 D17 0.03098 0.00000 -0.00029 0.00016 -0.00013 0.03085 D18 3.12699 0.00000 -0.00013 0.00001 -0.00012 3.12687 D19 -0.13740 0.00000 0.00022 -0.00010 0.00012 -0.13729 D20 3.10414 0.00001 -0.00035 0.00038 0.00003 3.10417 D21 2.95535 0.00000 0.00054 -0.00005 0.00049 2.95584 D22 -0.08629 0.00001 -0.00003 0.00044 0.00041 -0.08588 D23 2.91262 -0.00001 -0.00001 -0.00044 -0.00045 2.91217 D24 -0.17550 -0.00001 -0.00036 -0.00050 -0.00086 -0.17636 D25 0.11438 0.00001 -0.00026 0.00022 -0.00004 0.11433 D26 -2.91710 0.00000 -0.00035 0.00008 -0.00027 -2.91737 D27 3.13746 -0.00001 0.00042 -0.00038 0.00004 3.13750 D28 0.10598 -0.00001 0.00033 -0.00052 -0.00018 0.10580 D29 2.42876 0.00000 0.00065 -0.00023 0.00042 2.42918 D30 -1.77987 -0.00002 0.00056 -0.00030 0.00026 -1.77960 D31 0.28515 0.00000 0.00040 -0.00016 0.00024 0.28539 D32 -0.60792 0.00001 0.00004 0.00029 0.00033 -0.60758 D33 1.46664 0.00000 -0.00004 0.00022 0.00018 1.46682 D34 -2.75153 0.00001 -0.00020 0.00036 0.00016 -2.75137 D35 -0.01947 -0.00001 0.00003 -0.00014 -0.00011 -0.01958 D36 3.13591 0.00000 -0.00002 0.00003 0.00001 3.13592 D37 3.00354 -0.00001 0.00011 0.00001 0.00012 3.00367 D38 -0.12426 0.00000 0.00006 0.00018 0.00025 -0.12401 D39 -0.08094 0.00001 -0.00066 0.00056 -0.00009 -0.08103 D40 2.02920 0.00001 -0.00066 0.00055 -0.00011 2.02909 D41 -2.22466 0.00001 -0.00057 0.00057 -0.00001 -2.22467 D42 -3.10256 0.00001 -0.00074 0.00041 -0.00033 -3.10288 D43 -0.99241 0.00001 -0.00075 0.00040 -0.00035 -0.99276 D44 1.03691 0.00001 -0.00066 0.00042 -0.00024 1.03666 D45 -0.05141 0.00001 0.00025 -0.00005 0.00020 -0.05121 D46 3.13694 0.00001 0.00008 0.00011 0.00019 3.13713 D47 3.07652 0.00000 0.00030 -0.00022 0.00008 3.07660 D48 -0.01831 0.00000 0.00013 -0.00006 0.00006 -0.01824 D49 0.58946 0.00000 0.00064 -0.00043 0.00021 0.58967 D50 -1.60329 -0.00001 0.00046 -0.00030 0.00016 -1.60313 D51 2.66775 0.00000 0.00059 -0.00037 0.00021 2.66796 D52 -1.51424 0.00000 0.00067 -0.00042 0.00025 -1.51399 D53 2.57620 0.00000 0.00049 -0.00029 0.00020 2.57639 D54 0.56405 0.00000 0.00062 -0.00036 0.00025 0.56430 D55 2.77548 0.00000 0.00047 -0.00035 0.00012 2.77560 D56 0.58273 0.00000 0.00029 -0.00022 0.00006 0.58279 D57 -1.42942 0.00000 0.00042 -0.00030 0.00012 -1.42930 D58 -1.08349 0.00000 -0.00016 0.00008 -0.00009 -1.08358 D59 1.06457 0.00000 -0.00009 0.00022 0.00012 1.06469 D60 -3.11718 0.00000 -0.00046 0.00036 -0.00011 -3.11729 D61 1.10234 0.00000 -0.00003 0.00007 0.00005 1.10239 D62 -3.03278 0.00001 0.00004 0.00021 0.00026 -3.03253 D63 -0.93134 0.00000 -0.00033 0.00036 0.00003 -0.93132 D64 3.13270 -0.00001 -0.00021 0.00001 -0.00020 3.13250 D65 -1.00242 0.00000 -0.00014 0.00015 0.00001 -1.00241 D66 1.09902 -0.00001 -0.00051 0.00029 -0.00022 1.09879 D67 1.21291 0.00000 0.00036 -0.00014 0.00022 1.21314 D68 -2.77674 0.00000 0.00101 -0.00021 0.00080 -2.77593 D69 -0.99776 0.00000 0.00026 -0.00013 0.00013 -0.99762 D70 1.29578 0.00000 0.00091 -0.00019 0.00072 1.29649 D71 -3.04896 0.00001 0.00040 -0.00006 0.00034 -3.04862 D72 -0.75542 0.00001 0.00105 -0.00013 0.00092 -0.75450 D73 1.02811 0.00000 -0.00015 -0.00004 -0.00020 1.02792 D74 -1.07963 0.00001 -0.00011 0.00006 -0.00005 -1.07968 D75 2.96731 0.00000 -0.00003 -0.00005 -0.00008 2.96722 D76 -1.17159 -0.00001 -0.00027 -0.00010 -0.00037 -1.17196 D77 3.00386 0.00000 -0.00023 0.00000 -0.00022 3.00363 D78 0.76761 -0.00001 -0.00015 -0.00011 -0.00026 0.76735 D79 3.03051 0.00000 -0.00003 -0.00012 -0.00015 3.03036 D80 0.92277 0.00001 0.00002 -0.00002 0.00000 0.92277 D81 -1.31348 0.00000 0.00009 -0.00013 -0.00004 -1.31351 D82 -2.71857 0.00000 0.00093 -0.00012 0.00081 -2.71777 D83 0.42533 0.00000 0.00101 -0.00017 0.00084 0.42617 D84 -0.61135 0.00001 0.00091 0.00007 0.00098 -0.61037 D85 2.53256 0.00000 0.00099 0.00002 0.00101 2.53357 D86 1.47957 0.00000 0.00107 -0.00018 0.00089 1.48046 D87 -1.65971 0.00000 0.00115 -0.00023 0.00093 -1.65878 D88 1.04207 0.00001 0.00025 -0.00005 0.00021 1.04227 D89 3.08112 0.00001 0.00014 0.00000 0.00014 3.08126 D90 -1.07785 0.00001 0.00010 -0.00009 0.00002 -1.07783 D91 3.09988 0.00000 0.00032 -0.00018 0.00014 3.10001 D92 -1.14425 0.00000 0.00021 -0.00013 0.00007 -1.14418 D93 0.97996 0.00000 0.00017 -0.00022 -0.00005 0.97991 D94 -0.89299 0.00000 0.00041 -0.00017 0.00024 -0.89275 D95 1.14606 0.00000 0.00030 -0.00012 0.00018 1.14624 D96 -3.01291 0.00000 0.00026 -0.00021 0.00006 -3.01285 D97 1.74138 0.00000 -0.00082 -0.00015 -0.00096 1.74042 D98 -2.37912 0.00000 -0.00056 -0.00008 -0.00064 -2.37976 D99 -0.37847 -0.00001 -0.00058 -0.00016 -0.00074 -0.37920 D100 -0.26893 0.00000 -0.00103 -0.00004 -0.00108 -0.27000 D101 1.89375 0.00000 -0.00077 0.00002 -0.00076 1.89300 D102 -2.38878 -0.00001 -0.00080 -0.00006 -0.00085 -2.38963 D103 -2.47884 0.00000 -0.00095 -0.00012 -0.00106 -2.47990 D104 -0.31616 0.00000 -0.00069 -0.00005 -0.00074 -0.31690 D105 1.68450 0.00000 -0.00071 -0.00013 -0.00084 1.68366 D106 -0.86924 0.00001 0.00010 0.00010 0.00020 -0.86904 D107 1.24497 0.00001 0.00010 0.00015 0.00024 1.24522 D108 -3.00462 0.00001 0.00002 0.00018 0.00020 -3.00442 D109 -2.99180 0.00000 0.00001 0.00007 0.00008 -2.99172 D110 -0.87759 0.00000 0.00000 0.00012 0.00012 -0.87746 D111 1.15600 0.00000 -0.00007 0.00015 0.00008 1.15608 D112 1.23299 0.00000 -0.00016 0.00011 -0.00005 1.23294 D113 -2.93598 0.00000 -0.00016 0.00016 0.00000 -2.93599 D114 -0.90239 0.00000 -0.00023 0.00019 -0.00005 -0.90244 D115 0.87560 0.00000 -0.00037 0.00015 -0.00022 0.87538 D116 -1.42023 0.00001 -0.00071 0.00033 -0.00038 -1.42061 D117 -1.24318 -0.00001 -0.00042 0.00007 -0.00035 -1.24353 D118 2.74416 0.00000 -0.00076 0.00025 -0.00051 2.74366 D119 3.03121 -0.00001 -0.00042 0.00014 -0.00028 3.03093 D120 0.73537 0.00001 -0.00076 0.00032 -0.00044 0.73493 D121 2.99236 0.00002 0.00452 0.00154 0.00606 2.99842 D122 -1.17728 0.00002 0.00455 0.00149 0.00604 -1.17124 D123 0.94238 0.00002 0.00464 0.00146 0.00611 0.94848 D124 -1.00834 0.00002 0.00500 0.00145 0.00645 -1.00190 D125 1.10520 0.00002 0.00503 0.00140 0.00643 1.11163 D126 -3.05833 0.00002 0.00512 0.00137 0.00649 -3.05183 D127 -0.40136 -0.00001 0.00161 0.00016 0.00177 -0.39959 D128 -2.53810 -0.00001 0.00139 0.00044 0.00183 -2.53626 D129 1.71214 0.00000 0.00121 0.00036 0.00158 1.71372 D130 -2.60381 -0.00001 0.00127 0.00005 0.00131 -2.60250 D131 1.54263 -0.00001 0.00105 0.00032 0.00137 1.54401 D132 -0.49032 -0.00001 0.00087 0.00025 0.00112 -0.48920 D133 1.67378 0.00000 0.00140 0.00021 0.00161 1.67539 D134 -0.46296 0.00001 0.00119 0.00049 0.00167 -0.46129 D135 -2.49591 0.00001 0.00100 0.00041 0.00142 -2.49450 D136 0.35472 0.00001 0.00059 0.00038 0.00097 0.35569 D137 -1.79235 0.00000 0.00069 0.00027 0.00096 -1.79139 D138 2.44638 0.00001 0.00076 0.00040 0.00116 2.44754 D139 0.61904 0.00000 -0.00102 -0.00023 -0.00125 0.61779 D140 -2.60439 0.00000 -0.00147 -0.00009 -0.00156 -2.60594 D141 2.79379 -0.00001 -0.00071 -0.00059 -0.00130 2.79249 D142 -0.42963 -0.00001 -0.00116 -0.00046 -0.00161 -0.43124 D143 -1.46382 0.00000 -0.00098 -0.00030 -0.00128 -1.46510 D144 1.59594 0.00000 -0.00142 -0.00017 -0.00159 1.59435 D145 -1.29724 0.00002 0.00278 -0.00077 0.00201 -1.29523 D146 2.77320 0.00001 0.00253 -0.00063 0.00189 2.77509 D147 0.72381 0.00001 0.00308 -0.00089 0.00220 0.72601 D148 -0.07571 0.00000 -0.00030 0.00008 -0.00023 -0.07594 D149 3.06353 0.00000 -0.00039 0.00013 -0.00026 3.06327 D150 -3.13073 0.00000 0.00016 -0.00007 0.00009 -3.13064 D151 0.00852 0.00000 0.00008 -0.00002 0.00006 0.00857 D152 -0.03614 -0.00001 -0.00233 0.00044 -0.00189 -0.03803 D153 3.10092 -0.00002 -0.00217 0.00041 -0.00176 3.09916 D154 -1.15770 0.00001 0.00046 0.00139 0.00186 -1.15584 D155 0.90249 0.00002 0.00068 0.00128 0.00197 0.90446 D156 3.02822 0.00000 0.00036 0.00126 0.00162 3.02984 D157 1.97926 0.00000 0.00063 0.00136 0.00199 1.98125 D158 -2.24374 0.00001 0.00085 0.00125 0.00210 -2.24163 D159 -0.11801 -0.00001 0.00053 0.00123 0.00176 -0.11625 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.017181 0.001800 NO RMS Displacement 0.002763 0.001200 NO Predicted change in Energy=-9.268761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197343 -0.102483 -0.241962 2 6 0 0.038904 -0.193267 1.255877 3 8 0 1.262916 -0.038464 1.862084 4 6 0 1.322735 -0.171435 3.248613 5 6 0 1.041896 -1.367242 3.898630 6 6 0 1.157880 -1.445782 5.276711 7 6 0 1.694694 -0.433410 6.052200 8 6 0 2.002531 0.771025 5.395109 9 6 0 1.787982 0.900069 4.020199 10 1 0 2.020790 1.830243 3.510486 11 1 0 2.421917 1.606528 5.949832 12 6 0 2.040097 -0.748069 7.495309 13 6 0 1.635397 -2.175411 7.968408 14 6 0 1.744932 -3.252359 6.838037 15 6 0 0.748784 -2.824580 5.732692 16 6 0 -0.683342 -2.829279 6.325943 17 1 0 -1.402495 -2.487860 5.571051 18 1 0 -0.951289 -3.863841 6.582702 19 6 0 -0.764810 -1.922289 7.568844 20 7 0 0.288208 -2.160712 8.565277 21 6 0 0.018272 -3.289030 9.447175 22 1 0 -0.937651 -3.122950 9.956086 23 1 0 -0.035567 -4.278309 8.955634 24 1 0 0.799375 -3.343263 10.214139 25 1 0 -0.701510 -0.876389 7.246149 26 1 0 -1.735938 -2.038129 8.062242 27 6 0 0.815005 -3.583352 4.374927 28 6 0 2.127353 -4.406272 4.197869 29 6 0 3.290753 -3.939288 5.032204 30 6 0 3.124142 -3.449695 6.263303 31 1 0 3.989323 -3.187769 6.870823 32 1 0 4.278311 -4.097356 4.606024 33 8 0 2.561819 -4.415041 2.822597 34 6 0 1.854346 -5.195616 1.970788 35 8 0 0.925439 -5.895032 2.312225 36 6 0 2.382089 -5.060598 0.563268 37 1 0 2.195791 -4.042913 0.203452 38 1 0 3.463941 -5.223230 0.540678 39 1 0 1.877882 -5.777737 -0.085248 40 1 0 1.878173 -5.441381 4.468146 41 1 0 -0.036445 -4.245540 4.216856 42 8 0 0.702619 -2.563045 3.333220 43 1 0 1.413023 -4.205901 7.277699 44 1 0 2.324569 -2.454665 8.774908 45 1 0 3.127377 -0.639397 7.610704 46 1 0 1.587629 -0.031401 8.191115 47 8 0 -0.989804 -0.376017 1.854621 48 1 0 0.751706 0.800277 -0.515694 49 1 0 0.771984 -0.962154 -0.603882 50 1 0 -0.787279 -0.098959 -0.710406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508929 0.000000 3 O 2.359354 1.374647 0.000000 4 C 3.668157 2.370589 1.394174 0.000000 5 C 4.411053 3.060776 2.441725 1.389729 0.000000 6 C 5.760454 4.357522 3.694760 2.400900 1.385182 7 C 6.478275 5.079766 4.230779 2.840262 2.436401 8 C 5.983167 4.681766 3.699266 2.440861 2.781088 9 C 4.658461 3.449077 2.411224 1.399972 2.390004 10 H 4.597962 3.620183 2.604548 2.136018 3.366422 11 H 6.797629 5.563383 4.556201 3.415544 3.867195 12 C 7.979842 6.575947 5.730687 4.345289 3.783633 13 C 8.589250 7.178841 6.480161 5.137134 4.191477 14 C 7.902097 6.590075 5.943196 4.749138 3.562028 15 C 6.588656 5.241145 4.796705 3.679572 2.360833 16 C 7.165780 5.759841 5.612718 4.534142 3.317506 17 H 6.483875 5.095441 5.182702 4.264555 3.166675 18 H 7.876751 6.544360 6.466873 5.470027 4.172533 19 C 8.077507 6.594620 6.342522 5.107615 4.128285 20 N 9.045000 7.573660 7.098366 5.770129 4.793249 21 C 10.201251 8.756799 8.345593 7.059971 5.960489 22 H 10.696336 9.232027 8.936969 7.668832 6.610135 23 H 10.103838 8.716614 8.365452 7.161109 5.933677 24 H 10.963355 9.526345 8.994076 7.671568 6.621868 25 H 7.581469 6.074390 5.792171 4.535947 3.806085 26 H 8.743232 7.271876 7.171733 6.000921 5.049962 27 C 5.814948 4.671561 4.368207 3.628712 2.278044 28 C 6.477626 5.546742 5.028011 4.413881 3.240905 29 C 7.218524 6.234408 5.420167 4.609882 3.599691 30 C 7.879623 6.722896 5.871234 4.804208 3.776776 31 H 8.630748 7.490025 6.514513 5.415660 4.564601 32 H 7.491080 6.666180 5.752948 5.098122 4.292821 33 O 5.794862 5.161694 4.665207 4.441285 3.571707 34 C 5.794992 5.369397 5.192092 5.211319 4.362694 35 O 6.372411 5.866169 5.883528 5.813280 4.799075 36 C 5.477629 5.446204 5.306722 5.677784 5.153799 37 H 4.440629 4.536468 4.433614 5.002357 4.705851 38 H 6.124152 6.127227 5.785536 6.118685 5.657808 39 H 5.920919 6.030486 6.091760 6.546254 6.001885 40 H 7.315336 6.422171 6.030059 5.437656 4.197895 41 H 6.091029 5.019362 4.993274 4.402636 3.090096 42 O 4.369393 3.220515 2.975178 2.472145 1.365556 43 H 8.652238 7.365580 6.835126 5.702509 4.428751 44 H 9.558337 8.177653 7.399478 6.062735 5.158084 45 H 8.398675 7.079656 6.073218 4.743792 4.319547 46 H 8.547206 7.107902 6.337359 4.951576 4.528545 47 O 2.424830 1.204214 2.277881 2.707933 3.047671 48 H 1.094176 2.152598 2.572673 3.929415 4.926317 49 H 1.095552 2.141798 2.678657 3.971181 4.528749 50 H 1.090382 2.134887 3.290086 4.486785 5.118362 6 7 8 9 10 6 C 0.000000 7 C 1.383637 0.000000 8 C 2.375223 1.406127 0.000000 9 C 2.734751 2.432261 1.397520 0.000000 10 H 3.820537 3.419178 2.161963 1.085925 0.000000 11 H 3.371569 2.168105 1.087045 2.150451 2.482209 12 C 2.487426 1.516864 2.592276 3.854387 4.746249 13 C 2.829420 2.590355 3.929139 5.007016 6.005570 14 C 2.458880 2.926865 4.282057 5.018438 6.081245 15 C 1.508762 2.591240 3.822855 4.229134 5.312587 16 C 2.530820 3.386766 4.587217 5.033084 6.078674 17 H 2.779943 3.747646 4.716513 4.905339 5.883097 18 H 3.464277 4.364689 5.622936 6.063403 7.119997 19 C 3.029467 3.250558 4.431392 5.203396 6.189615 20 N 3.475935 3.358174 4.645853 5.681147 6.669369 21 C 4.699898 4.742448 6.069643 7.080430 8.090817 22 H 5.394506 5.422471 6.679088 7.671278 8.650564 23 H 4.793955 5.119275 6.505916 7.382374 8.437574 24 H 5.301619 5.156606 6.449651 7.572853 8.555466 25 H 2.767711 2.713583 3.667718 4.445236 5.356487 26 H 4.060079 4.287730 5.383409 6.114665 7.056614 27 C 2.345204 3.675491 4.627265 4.601475 5.613215 28 C 3.296707 4.405607 5.315390 5.320150 6.275187 29 C 3.290366 3.984844 4.896761 5.167383 6.100486 30 C 2.975772 3.344528 4.452668 5.073193 6.055835 31 H 3.686839 3.677222 4.668739 5.448153 6.351963 32 H 4.149428 4.710733 5.431663 5.614194 6.436849 33 O 4.100026 5.199579 5.816003 5.503041 6.306304 34 C 5.047321 6.273916 6.881042 6.431319 7.194516 35 O 5.351451 6.663969 7.422979 7.059359 7.894016 36 C 6.064827 7.211918 7.582782 6.916133 7.503354 37 H 5.793126 6.891116 7.082701 6.258350 6.742482 38 H 6.482055 7.513288 7.850625 7.239523 7.788063 39 H 6.930717 8.140249 8.540265 7.839379 8.416120 40 H 4.139736 5.255727 6.282413 6.357891 7.335801 41 H 3.223097 4.571397 5.541808 5.463012 6.453396 42 O 2.287508 3.593384 4.130034 3.693658 4.590205 43 H 3.418671 3.976541 5.353639 6.068181 7.141170 44 H 3.823139 3.448964 4.683142 5.843750 6.794620 45 H 3.158592 2.126957 2.857172 4.129850 4.912784 46 H 3.267859 2.178997 2.938312 4.278354 5.055852 47 O 4.179430 4.982920 4.775440 3.746227 4.083276 48 H 6.225890 6.748958 6.041772 4.653832 4.345288 49 H 5.913052 6.740504 6.364437 5.087461 5.126892 50 H 6.437635 7.211441 6.768842 5.478015 5.424297 11 12 13 14 15 11 H 0.000000 12 C 2.842254 0.000000 13 C 4.358477 1.557212 0.000000 14 C 4.985579 2.605877 1.565105 0.000000 15 C 4.741439 3.014333 2.491171 1.548255 0.000000 16 C 5.427751 3.621598 2.915783 2.517489 1.550147 17 H 5.615480 4.310578 3.882491 3.477931 2.183463 18 H 6.457862 4.414666 3.385546 2.776456 2.166294 19 C 5.022845 3.041661 2.446368 2.932911 2.544907 20 N 5.058197 2.491889 1.473563 2.509401 2.945572 21 C 6.478842 3.788673 2.458047 3.128945 3.814020 22 H 7.050158 4.534586 3.386631 4.115243 4.557428 23 H 7.050204 4.347819 2.861628 2.950756 3.621587 24 H 6.731819 3.958089 2.665731 3.507193 4.511648 25 H 4.195367 2.755894 2.769522 3.434656 2.861704 26 H 5.918915 4.030398 3.375434 3.884519 3.495591 27 C 5.656619 4.390497 3.945688 2.653532 1.556806 28 C 6.269761 4.925766 4.408597 2.906587 2.599592 29 C 5.687969 4.220771 3.804308 2.474362 2.862667 30 C 5.114370 3.160977 2.597604 1.507144 2.512895 31 H 5.127403 3.184588 2.787567 2.245560 3.453743 32 H 6.147057 4.957347 4.688763 3.480505 3.917512 33 O 6.786638 5.962643 5.688020 4.259447 3.779591 34 C 7.900891 7.094752 6.718708 5.241978 4.582139 35 O 8.470244 7.389049 6.806764 5.304552 4.599834 36 C 8.571303 8.171172 7.982353 6.561131 5.864333 37 H 8.061526 8.003213 8.006008 6.696714 5.843857 38 H 8.774415 8.391739 8.234315 6.818802 6.331082 39 H 9.552252 9.098830 8.825924 7.370691 6.621512 40 H 7.222470 5.587228 4.793469 3.228925 3.118051 41 H 6.579776 5.224231 4.599418 3.321191 2.221142 42 O 5.214209 4.733494 4.743976 3.720929 2.414124 43 H 6.046935 3.520963 2.156251 1.101230 2.176306 44 H 4.948112 2.151922 1.096988 2.173422 3.446015 45 H 2.881033 1.098774 2.171012 3.055444 3.736263 46 H 2.898654 1.096579 2.156074 3.497160 3.814361 47 O 5.686921 6.413741 6.892597 6.370758 4.904853 48 H 6.726267 8.260356 9.034136 8.455041 7.223705 49 H 7.229909 8.200661 8.700669 7.846900 6.604645 50 H 7.587252 8.703399 9.246774 8.563587 7.162542 16 17 18 19 20 16 C 0.000000 17 H 1.097091 0.000000 18 H 1.099108 1.766450 0.000000 19 C 1.540802 2.172024 2.185606 0.000000 20 N 2.530911 3.454112 2.892682 1.469208 0.000000 21 C 3.231985 4.205328 3.078257 2.451393 1.457296 22 H 3.650870 4.455103 3.453813 2.677758 2.088775 23 H 3.071575 4.065661 2.577040 2.829455 2.177482 24 H 4.192935 5.209435 4.064869 3.385769 2.092478 25 H 2.158909 2.427791 3.070411 1.096378 2.090245 26 H 2.179131 2.553326 2.477487 1.095422 2.089315 27 C 2.572962 2.747385 2.841256 3.931419 4.456507 28 C 3.862073 4.245675 3.931881 5.089032 5.243973 29 C 4.324270 4.942021 4.517151 5.191379 4.966006 30 C 3.858208 4.679186 4.108852 4.377368 3.873382 31 H 4.717967 5.590258 4.994971 4.968949 4.198128 32 H 5.402235 5.982751 5.595578 6.240376 5.945351 33 O 5.031813 5.194594 5.175339 6.309289 6.574928 34 C 5.568374 5.558854 5.560122 6.993774 7.426353 35 O 5.300655 5.258141 5.087712 6.802328 7.311079 36 C 6.898121 6.783801 6.984069 8.296388 8.765035 37 H 6.873661 6.646577 7.115547 8.216520 8.780756 38 H 7.510009 7.514592 7.605803 8.841587 9.157428 39 H 7.507105 7.319691 7.491912 8.968468 9.510075 40 H 4.103151 4.549997 3.868570 5.383651 5.484275 41 H 2.621549 2.605643 2.565124 4.142926 4.833289 42 O 3.308800 3.073280 3.871255 4.528181 5.263842 43 H 2.682475 3.713684 2.487970 3.169007 2.665683 44 H 3.896832 4.914958 4.186023 3.358910 2.068120 45 H 4.579059 5.300636 5.299938 4.098376 3.359537 46 H 4.057622 4.673303 4.870389 3.081663 2.522391 47 O 5.109318 4.294421 5.875470 5.924012 7.060549 48 H 7.876613 7.245750 8.662644 8.664406 9.562757 49 H 7.323019 6.722049 7.939550 8.371204 9.259809 50 H 7.548222 6.748485 8.209181 8.477677 9.562729 21 22 23 24 25 21 C 0.000000 22 H 1.095610 0.000000 23 H 1.105977 1.774687 0.000000 24 H 1.096037 1.769855 1.776309 0.000000 25 H 3.344165 3.527968 3.865085 4.140905 0.000000 26 H 2.561258 2.323950 2.950901 3.572373 1.756613 27 C 5.142870 5.867973 4.710554 5.844167 4.227455 28 C 5.766426 6.648174 5.227898 6.252121 5.454772 29 C 5.533890 6.541438 5.154865 5.780542 5.497369 30 C 4.450762 5.499233 4.233084 4.585300 4.714181 31 H 4.734669 5.813615 4.662130 4.623604 5.242830 32 H 6.499082 7.535177 6.128735 6.642486 6.491802 33 O 7.184884 8.049997 6.661775 7.673970 6.537520 34 C 7.931117 8.709545 7.293922 8.514518 7.281315 35 O 7.649949 8.341712 6.904506 8.304678 7.223388 36 C 9.362153 10.148901 8.768629 9.929428 8.466232 37 H 9.526613 10.284876 9.035212 10.131799 8.247473 38 H 9.743688 10.603541 9.162473 10.208332 9.011622 39 H 10.025911 10.761203 9.362004 10.638008 9.188354 40 H 5.734334 6.589497 5.015245 6.211469 5.933904 41 H 5.317344 5.917022 4.738892 6.122100 4.579313 42 O 6.194823 6.845899 5.924406 6.925688 4.486357 43 H 2.737263 3.724540 2.217909 3.121440 3.944349 44 H 2.543052 3.533251 2.988073 2.277545 3.739681 45 H 4.478807 5.309736 5.005470 4.416827 3.853497 46 H 3.827886 4.364611 4.610366 3.960101 2.616700 47 O 8.194433 8.554653 8.158605 9.049158 5.422366 48 H 10.794402 11.309456 10.775800 11.502196 8.072747 49 H 10.344380 10.913516 10.150536 11.077004 7.987586 50 H 10.677168 11.087884 10.557668 11.506028 7.994905 26 27 28 29 30 26 H 0.000000 27 C 4.742502 0.000000 28 C 5.955375 1.559103 0.000000 29 C 6.169535 2.586122 1.505885 0.000000 30 C 5.371134 2.985957 2.484883 1.335314 0.000000 31 H 5.959846 4.057373 3.477983 2.105541 1.089140 32 H 7.235817 3.508859 2.211027 1.087146 2.120883 33 O 7.181525 2.480482 1.442294 2.374878 3.617534 34 C 7.743751 3.075631 2.378547 3.607477 4.804821 35 O 7.417636 3.100129 2.686383 4.100967 5.140523 36 C 9.073483 4.377985 3.701805 4.696211 5.969594 37 H 9.013226 4.418028 4.011494 4.952426 6.159183 38 H 9.682847 4.940397 3.978559 4.674645 6.000777 39 H 9.665710 5.083128 4.504247 5.618221 6.875830 40 H 6.128740 2.142729 1.098449 2.137715 2.956660 41 H 4.748467 1.090160 2.169843 3.439307 3.848458 42 O 5.346564 1.462467 2.484948 3.388071 3.903243 43 H 3.902652 3.028412 3.167928 2.939252 2.128092 44 H 4.143563 4.786706 4.979654 4.140707 2.817368 45 H 5.080568 4.948150 5.180428 4.191019 3.116613 46 H 3.884541 5.270350 5.947840 5.305745 4.214506 47 O 6.469458 4.460524 5.608068 6.412262 6.768199 48 H 9.371547 6.567981 7.156691 7.725892 8.345388 49 H 9.085654 5.626817 6.062656 6.853685 7.673248 50 H 9.034362 6.369373 7.151167 8.022222 8.669444 31 32 33 34 35 31 H 0.000000 32 H 2.457677 0.000000 33 O 4.464538 2.495572 0.000000 34 C 5.709634 3.745163 1.354767 0.000000 35 O 6.123518 4.442398 2.264639 1.211871 0.000000 36 C 6.773178 4.568081 2.356611 1.509256 2.424244 37 H 6.957145 4.870574 2.670651 2.137471 3.080756 38 H 6.670072 4.296257 2.583437 2.153316 3.167599 39 H 7.717061 5.531163 3.283333 2.136984 2.582398 40 H 3.912618 2.754283 2.056350 2.509535 2.400312 41 H 4.936521 4.334805 2.953585 3.085864 2.696973 42 O 4.869018 4.093862 2.673433 3.180114 3.492022 43 H 2.799905 3.919121 4.605584 5.416421 5.267527 44 H 2.633323 4.888266 6.271313 7.350509 7.453856 45 H 2.790085 4.723371 6.123831 7.361277 7.781010 46 H 4.180187 6.051829 6.999023 8.089049 8.329586 47 O 7.606572 7.012247 5.464862 5.597429 5.859785 48 H 8.997072 7.915538 6.451374 6.584006 7.270107 49 H 8.436578 7.019041 5.183310 5.071749 5.732409 50 H 9.477959 8.361328 6.505931 6.335842 6.757526 36 37 38 39 40 36 C 0.000000 37 H 1.095380 0.000000 38 H 1.094240 1.764957 0.000000 39 H 1.090452 1.787184 1.792998 0.000000 40 H 3.955629 4.499356 4.241138 4.565800 0.000000 41 H 4.456718 4.596885 5.169416 4.951805 2.271332 42 O 4.090358 3.770282 4.743392 4.837500 3.309804 43 H 6.837631 7.119289 7.115383 7.543193 3.104250 44 H 8.615407 8.718313 8.761602 9.473368 5.260033 45 H 8.352774 8.204826 8.432679 9.337636 5.873264 46 H 9.171043 8.959065 9.434236 10.079821 6.573644 47 O 5.914605 5.130351 6.712508 6.416018 6.380730 48 H 6.178362 5.104806 6.689901 6.687587 8.066342 49 H 4.555428 3.488567 5.168503 4.968081 6.856574 50 H 6.023704 5.028780 6.774676 6.304159 7.903386 41 42 43 44 45 41 H 0.000000 42 O 2.039073 0.000000 43 H 3.386930 4.331578 0.000000 44 H 5.436678 5.679299 2.477777 0.000000 45 H 5.876415 5.279843 3.971127 2.301102 0.000000 46 H 6.015922 5.549018 4.276828 2.599250 1.754241 47 O 4.632737 3.135864 7.060550 7.949605 7.081881 48 H 6.962648 5.111602 9.286341 9.969144 8.588063 49 H 5.888438 4.250699 8.547055 9.622880 8.551695 50 H 6.483502 4.964114 9.247601 10.256907 9.211812 46 47 48 49 50 46 H 0.000000 47 O 6.849311 0.000000 48 H 8.786294 3.167793 0.000000 49 H 8.881641 3.080859 1.764752 0.000000 50 H 9.213133 2.587884 1.793045 1.785429 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.791429 -2.288245 -0.608530 2 6 0 -3.288750 -2.248862 -0.739943 3 8 0 -2.716995 -2.135723 0.505027 4 6 0 -1.330579 -2.006013 0.573939 5 6 0 -0.654918 -0.907789 0.055546 6 6 0 0.720748 -0.818703 0.190960 7 6 0 1.466159 -1.695117 0.959536 8 6 0 0.782592 -2.795736 1.505950 9 6 0 -0.588134 -2.955844 1.285639 10 1 0 -1.118166 -3.806909 1.702756 11 1 0 1.313145 -3.523437 2.114746 12 6 0 2.904553 -1.325767 1.268534 13 6 0 3.410204 -0.027346 0.573315 14 6 0 2.294311 1.057937 0.410539 15 6 0 1.208644 0.431565 -0.498351 16 6 0 1.838855 0.114743 -1.878718 17 1 0 1.097643 -0.369653 -2.526463 18 1 0 2.118589 1.062276 -2.360348 19 6 0 3.069151 -0.799654 -1.722756 20 7 0 4.041525 -0.344395 -0.719860 21 6 0 4.947625 0.688206 -1.206099 22 1 0 5.478514 0.310615 -2.086975 23 1 0 4.473139 1.645891 -1.490508 24 1 0 5.694817 0.906042 -0.434382 25 1 0 2.728644 -1.802742 -1.440064 26 1 0 3.589328 -0.905482 -2.680966 27 6 0 -0.138379 1.199127 -0.639852 28 6 0 -0.336568 2.292798 0.453495 29 6 0 0.459913 2.085922 1.714648 30 6 0 1.687132 1.559970 1.695365 31 1 0 2.267839 1.489495 2.614081 32 1 0 0.010770 2.461887 2.630512 33 8 0 -1.722345 2.410211 0.835654 34 6 0 -2.543230 3.023640 -0.050487 35 8 0 -2.166937 3.497752 -1.100369 36 6 0 -3.965905 3.021684 0.453347 37 1 0 -4.336599 1.991434 0.485391 38 1 0 -4.014017 3.419059 1.471748 39 1 0 -4.589853 3.616128 -0.214793 40 1 0 -0.043801 3.244875 -0.009568 41 1 0 -0.263955 1.658753 -1.620374 42 8 0 -1.192610 0.189093 -0.554765 43 1 0 2.757259 1.910608 -0.110364 44 1 0 4.202809 0.389316 1.206996 45 1 0 2.989989 -1.193121 2.355921 46 1 0 3.600599 -2.131139 1.005129 47 8 0 -2.660738 -2.303126 -1.765998 48 1 0 -5.093503 -3.043912 0.122865 49 1 0 -5.154682 -1.319629 -0.247884 50 1 0 -5.234166 -2.504331 -1.581271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2723601 0.1745970 0.1304972 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2686.2448202780 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 0.000001 0.000189 Ang= 0.04 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) = -1244.94182157 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003100 -0.000041051 0.000003427 2 6 -0.000047832 -0.000007063 -0.000002812 3 8 0.000044679 -0.000038277 -0.000004840 4 6 0.000000471 -0.000002069 0.000027642 5 6 0.000019860 0.000053522 -0.000013136 6 6 -0.000055393 0.000024112 0.000032121 7 6 0.000025944 -0.000016854 -0.000007833 8 6 -0.000014989 -0.000027056 -0.000027837 9 6 -0.000002379 -0.000008683 0.000023869 10 1 0.000000737 0.000004296 0.000004811 11 1 0.000006193 -0.000000783 0.000004487 12 6 0.000001392 0.000022796 -0.000027801 13 6 0.000005226 -0.000035068 -0.000006488 14 6 0.000010079 0.000012979 0.000000781 15 6 -0.000009449 -0.000022362 -0.000030653 16 6 0.000011778 -0.000003708 0.000007441 17 1 0.000000538 -0.000000853 -0.000003792 18 1 -0.000006120 -0.000003114 0.000001590 19 6 -0.000017523 -0.000015290 -0.000030795 20 7 0.000022140 0.000010313 0.000027763 21 6 -0.000007239 -0.000000249 -0.000015940 22 1 -0.000002065 -0.000004140 0.000005534 23 1 -0.000005053 0.000000008 0.000003805 24 1 0.000000992 -0.000006444 0.000003044 25 1 0.000000955 0.000006126 0.000002733 26 1 -0.000002700 0.000002189 0.000002521 27 6 0.000052755 0.000015494 0.000008359 28 6 -0.000018641 0.000016384 0.000144388 29 6 0.000016386 0.000000817 -0.000047680 30 6 -0.000021169 0.000001356 0.000008366 31 1 0.000000046 0.000004838 0.000003089 32 1 -0.000001781 0.000001514 0.000008240 33 8 -0.000006368 -0.000023887 -0.000083577 34 6 0.000003482 -0.000015931 0.000031071 35 8 0.000014153 0.000017500 -0.000010447 36 6 -0.000002823 0.000013310 -0.000017489 37 1 0.000007921 0.000004021 -0.000000930 38 1 0.000002421 -0.000005108 0.000001412 39 1 0.000000181 0.000002072 -0.000006984 40 1 0.000000602 -0.000004691 -0.000030081 41 1 -0.000006385 -0.000009731 -0.000007867 42 8 -0.000024595 0.000001185 0.000007702 43 1 -0.000003408 -0.000005356 -0.000001822 44 1 0.000002574 -0.000005831 -0.000002583 45 1 -0.000000377 0.000012200 0.000009912 46 1 -0.000007551 -0.000006293 0.000006744 47 8 0.000006337 0.000031028 -0.000003007 48 1 -0.000011361 0.000023595 0.000002252 49 1 0.000021143 0.000022923 0.000001532 50 1 -0.000000684 0.000005313 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144388 RMS 0.000021720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078358 RMS 0.000009082 Search for a local minimum. Step number 23 out of a maximum of 300 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= -1.29D-06 DEPred=-9.27D-07 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.9684D+00 7.6721D-02 Trust test= 1.39D+00 RLast= 2.56D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 -1 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00089 0.00214 0.00502 0.00548 0.00628 Eigenvalues --- 0.00750 0.00846 0.01045 0.01232 0.01252 Eigenvalues --- 0.01447 0.01761 0.01833 0.02040 0.02115 Eigenvalues --- 0.02216 0.02383 0.02455 0.02525 0.02664 Eigenvalues --- 0.02782 0.02783 0.02814 0.02821 0.03094 Eigenvalues --- 0.03408 0.03607 0.03786 0.04206 0.04250 Eigenvalues --- 0.04410 0.04586 0.04818 0.04923 0.04986 Eigenvalues --- 0.05299 0.05351 0.05613 0.05719 0.05858 Eigenvalues --- 0.06229 0.06623 0.06841 0.06861 0.07115 Eigenvalues --- 0.07198 0.07317 0.07355 0.07439 0.07640 Eigenvalues --- 0.07942 0.07988 0.08409 0.08624 0.09401 Eigenvalues --- 0.09632 0.09807 0.10435 0.11103 0.12250 Eigenvalues --- 0.14251 0.15101 0.15665 0.15838 0.15933 Eigenvalues --- 0.15987 0.15990 0.15999 0.16001 0.16012 Eigenvalues --- 0.16015 0.16039 0.16061 0.16205 0.16598 Eigenvalues --- 0.16863 0.17514 0.18146 0.19900 0.21589 Eigenvalues --- 0.22538 0.22792 0.23752 0.23835 0.24529 Eigenvalues --- 0.24740 0.25004 0.25029 0.25138 0.25686 Eigenvalues --- 0.25844 0.26481 0.26755 0.27367 0.27639 Eigenvalues --- 0.28132 0.29047 0.29985 0.30069 0.30447 Eigenvalues --- 0.30912 0.31463 0.31757 0.31818 0.31931 Eigenvalues --- 0.31957 0.31992 0.32041 0.32075 0.32086 Eigenvalues --- 0.32113 0.32143 0.32150 0.32187 0.32196 Eigenvalues --- 0.32212 0.32233 0.32274 0.32364 0.32636 Eigenvalues --- 0.32839 0.33325 0.33343 0.33396 0.33521 Eigenvalues --- 0.33984 0.35137 0.35866 0.37178 0.38706 Eigenvalues --- 0.42297 0.45896 0.47695 0.50007 0.51863 Eigenvalues --- 0.52828 0.53646 0.54279 0.55176 0.55763 Eigenvalues --- 0.55964 0.60155 0.99449 1.00551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.73640488D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50685 -0.46892 -0.18197 0.19479 -0.05075 Iteration 1 RMS(Cart)= 0.00129946 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85146 0.00000 -0.00001 -0.00001 -0.00001 2.85145 R2 2.06769 0.00001 0.00005 0.00004 0.00009 2.06778 R3 2.07029 -0.00001 -0.00003 -0.00003 -0.00006 2.07023 R4 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R5 2.59771 0.00003 0.00003 0.00002 0.00004 2.59775 R6 2.27563 -0.00001 0.00000 -0.00001 -0.00001 2.27563 R7 2.63461 0.00001 0.00005 0.00001 0.00005 2.63466 R8 2.62621 -0.00003 -0.00008 -0.00001 -0.00008 2.62612 R9 2.64556 -0.00001 -0.00008 0.00000 -0.00008 2.64548 R10 2.61761 0.00000 -0.00003 0.00001 -0.00002 2.61759 R11 2.58053 0.00001 -0.00009 0.00007 -0.00002 2.58050 R12 2.61469 -0.00002 0.00001 -0.00001 -0.00001 2.61468 R13 2.85115 0.00000 -0.00002 0.00004 0.00002 2.85117 R14 2.65720 -0.00002 -0.00012 0.00002 -0.00009 2.65710 R15 2.86646 -0.00001 -0.00004 0.00001 -0.00003 2.86643 R16 2.64093 -0.00003 -0.00006 0.00001 -0.00005 2.64088 R17 2.05422 0.00000 0.00001 0.00000 0.00001 2.05423 R18 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R19 2.94270 0.00002 0.00005 0.00006 0.00010 2.94281 R20 2.07638 0.00000 0.00001 0.00000 0.00002 2.07640 R21 2.07223 0.00000 -0.00002 0.00001 -0.00001 2.07222 R22 2.95762 -0.00001 -0.00003 -0.00005 -0.00008 2.95754 R23 2.78463 0.00000 -0.00005 0.00004 0.00000 2.78463 R24 2.07301 0.00000 0.00001 0.00000 0.00001 2.07302 R25 2.92578 0.00000 -0.00002 0.00005 0.00002 2.92580 R26 2.84809 -0.00001 -0.00003 -0.00002 -0.00005 2.84804 R27 2.08102 0.00000 0.00003 -0.00001 0.00003 2.08105 R28 2.92935 0.00000 0.00004 -0.00003 0.00001 2.92936 R29 2.94194 -0.00002 -0.00015 -0.00002 -0.00018 2.94176 R30 2.07320 0.00000 0.00001 0.00000 0.00000 2.07321 R31 2.07701 0.00000 0.00003 0.00000 0.00003 2.07704 R32 2.91169 0.00000 -0.00011 0.00001 -0.00010 2.91159 R33 2.77640 0.00002 0.00001 0.00005 0.00006 2.77646 R34 2.07185 0.00001 0.00004 0.00000 0.00003 2.07189 R35 2.07005 0.00000 0.00001 -0.00001 0.00000 2.07004 R36 2.75389 0.00000 -0.00008 0.00002 -0.00006 2.75383 R37 2.07040 0.00000 -0.00001 -0.00001 -0.00002 2.07038 R38 2.08999 0.00000 0.00005 -0.00003 0.00002 2.09001 R39 2.07121 0.00000 0.00004 0.00000 0.00004 2.07125 R40 2.94628 0.00000 0.00001 0.00007 0.00007 2.94635 R41 2.06010 0.00001 0.00002 -0.00003 -0.00001 2.06009 R42 2.76366 0.00001 0.00012 -0.00002 0.00010 2.76376 R43 2.84571 -0.00001 -0.00010 0.00002 -0.00008 2.84563 R44 2.72554 0.00008 0.00015 0.00005 0.00020 2.72574 R45 2.07577 0.00000 0.00002 -0.00001 0.00001 2.07577 R46 2.52338 0.00001 0.00001 0.00002 0.00003 2.52341 R47 2.05441 -0.00001 0.00001 -0.00003 -0.00002 2.05439 R48 2.05818 0.00000 0.00002 0.00000 0.00002 2.05819 R49 2.56014 -0.00001 0.00000 -0.00004 -0.00004 2.56010 R50 2.29010 -0.00002 0.00000 0.00001 0.00001 2.29012 R51 2.85208 0.00002 -0.00008 0.00004 -0.00004 2.85204 R52 2.06997 0.00000 -0.00001 0.00000 -0.00002 2.06995 R53 2.06781 0.00000 0.00002 0.00000 0.00003 2.06784 R54 2.06066 0.00000 0.00001 0.00000 0.00001 2.06067 A1 1.92962 -0.00001 -0.00019 -0.00017 -0.00036 1.92926 A2 1.91324 0.00001 0.00020 0.00016 0.00036 1.91360 A3 1.90904 0.00000 0.00001 0.00000 0.00001 1.90905 A4 1.87447 0.00000 -0.00003 -0.00006 -0.00009 1.87438 A5 1.92555 -0.00001 -0.00016 -0.00013 -0.00030 1.92526 A6 1.91161 0.00001 0.00018 0.00021 0.00039 1.91200 A7 1.91503 -0.00001 -0.00004 -0.00004 -0.00008 1.91495 A8 2.20481 0.00001 0.00002 0.00006 0.00007 2.20488 A9 2.16334 0.00001 0.00003 -0.00001 0.00001 2.16335 A10 2.05560 -0.00001 -0.00017 -0.00005 -0.00022 2.05539 A11 2.13952 -0.00001 -0.00012 -0.00007 -0.00019 2.13933 A12 2.08218 0.00002 0.00010 0.00008 0.00018 2.08236 A13 2.05776 -0.00001 0.00001 -0.00001 0.00000 2.05776 A14 2.09116 0.00001 0.00001 0.00005 0.00006 2.09122 A15 2.22691 0.00000 -0.00006 0.00000 -0.00005 2.22686 A16 1.96392 -0.00001 0.00005 -0.00006 -0.00001 1.96392 A17 2.15148 -0.00001 -0.00003 -0.00003 -0.00007 2.15142 A18 1.90687 0.00000 -0.00008 0.00004 -0.00004 1.90683 A19 2.21988 0.00000 0.00007 -0.00002 0.00005 2.21993 A20 2.03728 0.00000 -0.00001 -0.00001 -0.00002 2.03726 A21 2.05984 0.00001 0.00005 0.00001 0.00007 2.05991 A22 2.18025 0.00000 -0.00003 0.00001 -0.00002 2.18023 A23 2.10044 0.00001 0.00003 0.00004 0.00007 2.10052 A24 2.09942 -0.00001 -0.00004 -0.00001 -0.00004 2.09938 A25 2.08324 0.00000 0.00000 -0.00003 -0.00003 2.08320 A26 2.12066 -0.00001 -0.00001 -0.00004 -0.00005 2.12061 A27 2.05799 0.00001 0.00002 0.00005 0.00007 2.05806 A28 2.10362 0.00000 -0.00001 -0.00001 -0.00002 2.10360 A29 2.00424 -0.00001 -0.00009 0.00004 -0.00005 2.00419 A30 1.88045 0.00000 0.00003 0.00009 0.00012 1.88057 A31 1.95427 0.00001 0.00002 -0.00008 -0.00006 1.95421 A32 1.89222 0.00001 0.00004 0.00011 0.00015 1.89237 A33 1.87447 0.00000 -0.00002 -0.00010 -0.00012 1.87435 A34 1.85149 0.00000 0.00003 -0.00005 -0.00002 1.85147 A35 1.97480 0.00000 0.00004 -0.00005 -0.00001 1.97478 A36 1.92999 -0.00001 -0.00001 -0.00013 -0.00014 1.92985 A37 1.86860 0.00000 0.00004 0.00004 0.00007 1.86868 A38 1.94270 0.00001 0.00000 0.00008 0.00009 1.94279 A39 1.88793 0.00000 -0.00006 0.00005 -0.00001 1.88792 A40 1.85366 0.00000 -0.00001 0.00001 0.00001 1.85367 A41 1.85509 0.00000 0.00005 0.00001 0.00005 1.85514 A42 2.01480 0.00000 0.00006 -0.00010 -0.00004 2.01476 A43 1.86124 0.00000 -0.00001 0.00006 0.00005 1.86129 A44 1.93126 0.00000 0.00007 -0.00002 0.00005 1.93131 A45 1.90748 0.00000 -0.00010 0.00009 -0.00001 1.90747 A46 1.89092 0.00000 -0.00008 -0.00002 -0.00010 1.89082 A47 1.86900 0.00000 -0.00006 0.00001 -0.00005 1.86896 A48 1.94866 -0.00001 -0.00001 -0.00003 -0.00004 1.94862 A49 1.74192 0.00001 0.00010 -0.00007 0.00003 1.74195 A50 1.89690 0.00000 -0.00005 0.00004 -0.00001 1.89689 A51 2.04949 -0.00001 -0.00002 0.00000 -0.00003 2.04946 A52 1.95152 0.00001 0.00005 0.00004 0.00009 1.95162 A53 1.91912 0.00000 -0.00002 -0.00004 -0.00006 1.91906 A54 1.89387 0.00001 -0.00008 0.00011 0.00004 1.89391 A55 1.93454 0.00000 0.00004 -0.00010 -0.00005 1.93449 A56 1.86906 0.00000 0.00002 -0.00001 0.00001 1.86908 A57 1.91474 0.00000 0.00003 0.00002 0.00005 1.91479 A58 1.93130 0.00000 -0.00001 0.00002 0.00001 1.93131 A59 1.99727 0.00000 0.00000 0.00000 0.00000 1.99727 A60 1.89766 0.00000 0.00010 -0.00005 0.00005 1.89770 A61 1.92619 0.00000 -0.00002 0.00007 0.00005 1.92624 A62 1.88919 0.00000 -0.00006 -0.00003 -0.00008 1.88911 A63 1.88889 0.00000 0.00000 0.00002 0.00002 1.88891 A64 1.85942 0.00000 -0.00003 0.00000 -0.00003 1.85939 A65 1.96294 -0.00001 0.00006 -0.00007 -0.00001 1.96292 A66 1.98968 0.00001 -0.00008 0.00006 -0.00001 1.98967 A67 1.98593 -0.00001 0.00014 0.00005 0.00019 1.98613 A68 1.90217 0.00000 0.00008 -0.00007 0.00001 1.90218 A69 2.01819 0.00000 0.00001 0.00009 0.00010 2.01829 A70 1.90686 0.00000 0.00008 -0.00003 0.00005 1.90691 A71 1.87503 0.00000 -0.00005 -0.00001 -0.00006 1.87497 A72 1.87996 0.00000 -0.00008 0.00001 -0.00007 1.87989 A73 1.87699 0.00000 -0.00006 0.00001 -0.00004 1.87695 A74 1.97371 0.00001 0.00007 -0.00002 0.00005 1.97376 A75 1.97066 0.00000 0.00008 0.00002 0.00010 1.97076 A76 1.85243 -0.00001 -0.00009 0.00001 -0.00008 1.85235 A77 1.89689 -0.00001 -0.00003 -0.00007 -0.00009 1.89680 A78 1.93054 0.00001 0.00004 0.00008 0.00013 1.93066 A79 1.83431 0.00000 -0.00008 -0.00002 -0.00010 1.83421 A80 2.00832 0.00000 0.00010 -0.00001 0.00009 2.00840 A81 1.94449 0.00001 -0.00007 0.00011 0.00004 1.94453 A82 1.85302 0.00000 0.00013 -0.00008 0.00005 1.85307 A83 1.87283 -0.00001 -0.00009 0.00006 -0.00002 1.87281 A84 1.90832 0.00001 -0.00009 0.00011 0.00003 1.90835 A85 1.87258 -0.00002 0.00002 -0.00022 -0.00020 1.87238 A86 2.12717 -0.00002 -0.00008 0.00000 -0.00008 2.12709 A87 2.02585 0.00001 0.00012 0.00001 0.00013 2.02598 A88 2.12713 0.00000 -0.00004 -0.00001 -0.00005 2.12708 A89 2.11037 0.00001 0.00010 -0.00001 0.00009 2.11045 A90 2.07458 -0.00001 -0.00003 -0.00003 -0.00006 2.07451 A91 2.09824 0.00000 -0.00006 0.00004 -0.00002 2.09822 A92 2.03278 0.00003 0.00010 -0.00004 0.00006 2.03285 A93 2.15995 0.00000 0.00011 0.00000 0.00010 2.16005 A94 1.93074 0.00000 -0.00004 0.00000 -0.00004 1.93070 A95 2.19248 0.00000 -0.00007 0.00000 -0.00007 2.19242 A96 1.90709 0.00001 0.00005 0.00004 0.00010 1.90718 A97 1.93015 -0.00001 -0.00001 -0.00009 -0.00009 1.93005 A98 1.91146 0.00001 -0.00004 0.00002 -0.00002 1.91144 A99 1.87492 0.00000 0.00001 0.00001 0.00002 1.87494 A100 1.91453 0.00000 0.00008 0.00004 0.00012 1.91465 A101 1.92530 0.00000 -0.00009 -0.00003 -0.00012 1.92518 A102 1.87226 0.00001 -0.00005 -0.00004 -0.00009 1.87217 D1 -0.89367 -0.00002 -0.00277 -0.00346 -0.00623 -0.89991 D2 2.25088 -0.00002 -0.00341 -0.00355 -0.00696 2.24392 D3 1.16954 -0.00002 -0.00280 -0.00354 -0.00634 1.16320 D4 -1.96909 -0.00003 -0.00344 -0.00363 -0.00707 -1.97616 D5 -3.01743 0.00000 -0.00246 -0.00318 -0.00564 -3.02307 D6 0.12713 -0.00001 -0.00309 -0.00327 -0.00637 0.12076 D7 -3.07775 -0.00001 -0.00107 -0.00027 -0.00134 -3.07910 D8 0.06096 0.00000 -0.00045 -0.00018 -0.00063 0.06033 D9 1.12482 0.00001 0.00117 0.00063 0.00180 1.12662 D10 -2.11138 0.00001 0.00101 0.00069 0.00170 -2.10968 D11 3.10801 0.00000 -0.00008 -0.00003 -0.00011 3.10790 D12 0.02292 0.00000 -0.00014 0.00007 -0.00007 0.02285 D13 0.05977 0.00000 0.00006 -0.00008 -0.00002 0.05975 D14 -3.02532 0.00000 0.00001 0.00001 0.00002 -3.02530 D15 -3.02056 0.00000 0.00009 0.00002 0.00011 -3.02045 D16 0.07546 0.00000 0.00006 -0.00002 0.00004 0.07550 D17 0.03085 0.00000 -0.00007 0.00007 0.00000 0.03085 D18 3.12687 0.00000 -0.00010 0.00003 -0.00007 3.12680 D19 -0.13729 0.00000 -0.00010 0.00007 -0.00003 -0.13731 D20 3.10417 0.00001 0.00030 0.00026 0.00056 3.10473 D21 2.95584 -0.00001 -0.00005 -0.00001 -0.00007 2.95578 D22 -0.08588 0.00000 0.00035 0.00017 0.00052 -0.08537 D23 2.91217 -0.00001 -0.00035 -0.00042 -0.00076 2.91140 D24 -0.17636 -0.00001 -0.00040 -0.00033 -0.00073 -0.17708 D25 0.11433 0.00000 0.00013 -0.00004 0.00009 0.11442 D26 -2.91737 0.00000 0.00005 -0.00017 -0.00012 -2.91749 D27 3.13750 -0.00001 -0.00036 -0.00025 -0.00061 3.13689 D28 0.10580 -0.00001 -0.00043 -0.00039 -0.00082 0.10498 D29 2.42918 0.00000 -0.00011 0.00002 -0.00010 2.42908 D30 -1.77960 0.00000 -0.00022 0.00006 -0.00017 -1.77977 D31 0.28539 0.00000 -0.00011 0.00005 -0.00006 0.28533 D32 -0.60758 0.00001 0.00031 0.00021 0.00052 -0.60706 D33 1.46682 0.00001 0.00021 0.00025 0.00046 1.46727 D34 -2.75137 0.00002 0.00032 0.00024 0.00056 -2.75082 D35 -0.01958 0.00000 -0.00013 0.00002 -0.00011 -0.01969 D36 3.13592 0.00000 0.00003 0.00003 0.00006 3.13598 D37 3.00367 0.00000 -0.00004 0.00016 0.00012 3.00379 D38 -0.12401 0.00000 0.00012 0.00017 0.00029 -0.12372 D39 -0.08103 0.00000 0.00032 0.00033 0.00065 -0.08038 D40 2.02909 0.00001 0.00034 0.00056 0.00090 2.02999 D41 -2.22467 0.00001 0.00040 0.00050 0.00091 -2.22376 D42 -3.10288 0.00001 0.00024 0.00019 0.00043 -3.10246 D43 -0.99276 0.00001 0.00025 0.00042 0.00067 -0.99209 D44 1.03666 0.00001 0.00032 0.00036 0.00068 1.03734 D45 -0.05121 0.00000 0.00010 -0.00003 0.00007 -0.05115 D46 3.13713 0.00000 0.00013 0.00001 0.00014 3.13727 D47 3.07660 0.00000 -0.00006 -0.00005 -0.00010 3.07650 D48 -0.01824 0.00000 -0.00002 -0.00001 -0.00003 -0.01827 D49 0.58967 0.00000 -0.00012 -0.00015 -0.00027 0.58940 D50 -1.60313 0.00000 -0.00015 -0.00012 -0.00027 -1.60340 D51 2.66796 0.00000 -0.00015 -0.00009 -0.00025 2.66771 D52 -1.51399 0.00000 -0.00013 -0.00037 -0.00050 -1.51449 D53 2.57639 0.00000 -0.00016 -0.00034 -0.00050 2.57590 D54 0.56430 0.00000 -0.00016 -0.00031 -0.00048 0.56383 D55 2.77560 0.00000 -0.00017 -0.00031 -0.00049 2.77511 D56 0.58279 0.00000 -0.00019 -0.00029 -0.00048 0.58231 D57 -1.42930 0.00000 -0.00020 -0.00026 -0.00046 -1.42976 D58 -1.08358 0.00000 -0.00005 -0.00001 -0.00007 -1.08365 D59 1.06469 0.00000 0.00011 -0.00010 0.00001 1.06470 D60 -3.11729 0.00000 0.00004 -0.00015 -0.00011 -3.11739 D61 1.10239 0.00000 -0.00004 -0.00015 -0.00019 1.10219 D62 -3.03253 0.00000 0.00012 -0.00024 -0.00012 -3.03264 D63 -0.93132 0.00000 0.00005 -0.00029 -0.00023 -0.93155 D64 3.13250 0.00000 -0.00008 -0.00006 -0.00014 3.13236 D65 -1.00241 0.00000 0.00008 -0.00015 -0.00007 -1.00248 D66 1.09879 0.00000 0.00001 -0.00019 -0.00018 1.09861 D67 1.21314 0.00000 0.00016 -0.00005 0.00011 1.21324 D68 -2.77593 0.00000 0.00035 0.00002 0.00037 -2.77557 D69 -0.99762 0.00001 0.00012 0.00005 0.00017 -0.99746 D70 1.29649 0.00000 0.00031 0.00012 0.00043 1.29692 D71 -3.04862 0.00000 0.00020 -0.00006 0.00013 -3.04849 D72 -0.75450 0.00000 0.00038 0.00000 0.00039 -0.75412 D73 1.02792 -0.00001 -0.00007 0.00005 -0.00003 1.02789 D74 -1.07968 0.00000 0.00000 0.00006 0.00006 -1.07962 D75 2.96722 0.00000 0.00000 -0.00003 -0.00004 2.96719 D76 -1.17196 0.00000 -0.00023 0.00018 -0.00004 -1.17200 D77 3.00363 0.00000 -0.00015 0.00019 0.00004 3.00367 D78 0.76735 0.00000 -0.00015 0.00010 -0.00005 0.76730 D79 3.03036 0.00000 -0.00010 0.00016 0.00006 3.03042 D80 0.92277 0.00000 -0.00003 0.00017 0.00015 0.92291 D81 -1.31351 0.00000 -0.00003 0.00008 0.00005 -1.31346 D82 -2.71777 0.00000 0.00004 0.00005 0.00009 -2.71768 D83 0.42617 0.00000 0.00002 -0.00002 0.00000 0.42617 D84 -0.61037 0.00000 0.00020 -0.00003 0.00017 -0.61019 D85 2.53357 0.00000 0.00017 -0.00010 0.00008 2.53365 D86 1.48046 0.00000 0.00007 0.00005 0.00012 1.48059 D87 -1.65878 0.00000 0.00004 -0.00001 0.00003 -1.65875 D88 1.04227 0.00000 0.00017 0.00003 0.00021 1.04248 D89 3.08126 0.00000 0.00015 0.00006 0.00021 3.08148 D90 -1.07783 0.00001 0.00012 0.00010 0.00022 -1.07762 D91 3.10001 0.00000 0.00006 0.00005 0.00012 3.10013 D92 -1.14418 0.00000 0.00004 0.00008 0.00012 -1.14406 D93 0.97991 0.00000 0.00001 0.00012 0.00013 0.98003 D94 -0.89275 0.00000 0.00003 0.00012 0.00014 -0.89260 D95 1.14624 0.00000 0.00000 0.00014 0.00015 1.14639 D96 -3.01285 0.00000 -0.00003 0.00018 0.00015 -3.01270 D97 1.74042 0.00000 -0.00008 -0.00014 -0.00022 1.74020 D98 -2.37976 0.00000 0.00000 -0.00023 -0.00023 -2.37999 D99 -0.37920 -0.00001 -0.00011 -0.00024 -0.00035 -0.37955 D100 -0.27000 0.00001 -0.00006 -0.00011 -0.00017 -0.27017 D101 1.89300 0.00000 0.00001 -0.00019 -0.00018 1.89282 D102 -2.38963 0.00000 -0.00009 -0.00020 -0.00030 -2.38993 D103 -2.47990 0.00000 -0.00001 -0.00020 -0.00021 -2.48011 D104 -0.31690 0.00000 0.00006 -0.00029 -0.00022 -0.31712 D105 1.68366 -0.00001 -0.00004 -0.00030 -0.00034 1.68332 D106 -0.86904 -0.00001 0.00004 -0.00024 -0.00020 -0.86924 D107 1.24522 -0.00001 0.00005 -0.00032 -0.00027 1.24494 D108 -3.00442 -0.00001 0.00005 -0.00031 -0.00026 -3.00468 D109 -2.99172 0.00000 0.00001 -0.00014 -0.00013 -2.99185 D110 -0.87746 0.00000 0.00002 -0.00022 -0.00020 -0.87767 D111 1.15608 0.00000 0.00002 -0.00021 -0.00019 1.15589 D112 1.23294 0.00000 -0.00003 -0.00015 -0.00018 1.23276 D113 -2.93599 0.00000 -0.00003 -0.00023 -0.00026 -2.93624 D114 -0.90244 0.00000 -0.00002 -0.00022 -0.00024 -0.90268 D115 0.87538 0.00000 -0.00010 0.00015 0.00004 0.87542 D116 -1.42061 -0.00001 -0.00018 0.00007 -0.00011 -1.42073 D117 -1.24353 0.00000 -0.00019 0.00024 0.00004 -1.24349 D118 2.74366 -0.00001 -0.00027 0.00016 -0.00011 2.74354 D119 3.03093 0.00000 -0.00013 0.00024 0.00011 3.03104 D120 0.73493 0.00000 -0.00021 0.00017 -0.00004 0.73489 D121 2.99842 0.00000 0.00231 -0.00007 0.00224 3.00066 D122 -1.17124 0.00000 0.00231 -0.00008 0.00224 -1.16900 D123 0.94848 0.00000 0.00231 -0.00002 0.00229 0.95078 D124 -1.00190 -0.00001 0.00246 -0.00006 0.00240 -0.99950 D125 1.11163 -0.00001 0.00246 -0.00007 0.00240 1.11403 D126 -3.05183 0.00000 0.00246 -0.00001 0.00245 -3.04938 D127 -0.39959 -0.00001 0.00018 0.00006 0.00024 -0.39934 D128 -2.53626 -0.00001 0.00028 -0.00011 0.00018 -2.53609 D129 1.71372 0.00001 0.00022 0.00014 0.00037 1.71408 D130 -2.60250 -0.00001 0.00005 0.00010 0.00015 -2.60235 D131 1.54401 -0.00001 0.00015 -0.00007 0.00008 1.54409 D132 -0.48920 0.00001 0.00009 0.00018 0.00027 -0.48893 D133 1.67539 -0.00001 0.00014 0.00011 0.00026 1.67564 D134 -0.46129 -0.00001 0.00024 -0.00005 0.00019 -0.46110 D135 -2.49450 0.00001 0.00018 0.00020 0.00038 -2.49412 D136 0.35569 0.00001 0.00029 0.00036 0.00065 0.35634 D137 -1.79139 0.00000 0.00024 0.00033 0.00057 -1.79082 D138 2.44754 0.00000 0.00030 0.00038 0.00068 2.44822 D139 0.61779 0.00000 -0.00016 0.00001 -0.00016 0.61763 D140 -2.60594 0.00000 -0.00024 -0.00004 -0.00028 -2.60622 D141 2.79249 0.00001 -0.00026 0.00020 -0.00006 2.79243 D142 -0.43124 0.00001 -0.00033 0.00015 -0.00018 -0.43142 D143 -1.46510 -0.00001 -0.00033 0.00003 -0.00030 -1.46540 D144 1.59435 -0.00001 -0.00040 -0.00002 -0.00042 1.59393 D145 -1.29523 0.00001 0.00041 0.00040 0.00081 -1.29442 D146 2.77509 0.00001 0.00040 0.00028 0.00069 2.77578 D147 0.72601 0.00000 0.00054 0.00024 0.00078 0.72678 D148 -0.07594 0.00000 -0.00006 -0.00002 -0.00008 -0.07602 D149 3.06327 0.00000 -0.00003 0.00005 0.00002 3.06329 D150 -3.13064 0.00000 0.00001 0.00003 0.00004 -3.13060 D151 0.00857 0.00000 0.00004 0.00010 0.00014 0.00871 D152 -0.03803 0.00001 -0.00049 0.00017 -0.00032 -0.03836 D153 3.09916 0.00001 -0.00048 0.00022 -0.00026 3.09889 D154 -1.15584 0.00001 0.00097 0.00108 0.00205 -1.15379 D155 0.90446 0.00001 0.00101 0.00107 0.00208 0.90654 D156 3.02984 0.00001 0.00087 0.00099 0.00186 3.03170 D157 1.98125 0.00000 0.00098 0.00114 0.00211 1.98336 D158 -2.24163 0.00000 0.00102 0.00112 0.00214 -2.23949 D159 -0.11625 0.00000 0.00087 0.00104 0.00192 -0.11433 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008826 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-3.898937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196849 -0.101493 -0.242054 2 6 0 0.038828 -0.192906 1.255786 3 8 0 1.263365 -0.040287 1.861537 4 6 0 1.323028 -0.172567 3.248165 5 6 0 1.041706 -1.368026 3.898518 6 6 0 1.157585 -1.446267 5.276613 7 6 0 1.694803 -0.433880 6.051795 8 6 0 2.003036 0.770203 5.394354 9 6 0 1.788630 0.898966 4.019421 10 1 0 2.021906 1.828904 3.509487 11 1 0 2.422806 1.605678 5.948839 12 6 0 2.039920 -0.748091 7.495054 13 6 0 1.635291 -2.175432 7.968393 14 6 0 1.744886 -3.252505 6.838203 15 6 0 0.748651 -2.825060 5.732788 16 6 0 -0.683453 -2.829764 6.326109 17 1 0 -1.402643 -2.488688 5.571095 18 1 0 -0.951282 -3.864278 6.583243 19 6 0 -0.764910 -1.922378 7.568655 20 7 0 0.288089 -2.160519 8.565223 21 6 0 0.018251 -3.288359 9.447709 22 1 0 -0.938790 -3.123188 9.954787 23 1 0 -0.033316 -4.278241 8.957117 24 1 0 0.798054 -3.340737 10.216157 25 1 0 -0.701474 -0.876562 7.245657 26 1 0 -1.736065 -2.037923 8.062064 27 6 0 0.815010 -3.584021 4.375242 28 6 0 2.127614 -4.406601 4.198174 29 6 0 3.290911 -3.939443 5.032475 30 6 0 3.124108 -3.449802 6.263545 31 1 0 3.989215 -3.187700 6.871115 32 1 0 4.278547 -4.097466 4.606487 33 8 0 2.562141 -4.415312 2.822812 34 6 0 1.854359 -5.195325 1.970780 35 8 0 0.925270 -5.894655 2.311924 36 6 0 2.382062 -5.059915 0.563305 37 1 0 2.197997 -4.041449 0.204580 38 1 0 3.463552 -5.224981 0.540373 39 1 0 1.876230 -5.775350 -0.085836 40 1 0 1.878729 -5.441830 4.468274 41 1 0 -0.036193 -4.246542 4.217266 42 8 0 0.702033 -2.563840 3.333400 43 1 0 1.413148 -4.206067 7.277984 44 1 0 2.324431 -2.454584 8.774964 45 1 0 3.127125 -0.639005 7.610857 46 1 0 1.586947 -0.031424 8.190523 47 8 0 -0.989990 -0.373748 1.854910 48 1 0 0.747035 0.803966 -0.515478 49 1 0 0.775552 -0.958275 -0.604256 50 1 0 -0.787784 -0.101998 -0.710473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508924 0.000000 3 O 2.359300 1.374670 0.000000 4 C 3.668101 2.370477 1.394201 0.000000 5 C 4.411601 3.061161 2.441581 1.389684 0.000000 6 C 5.760826 4.357704 3.694688 2.400892 1.385170 7 C 6.478185 5.079570 4.230759 2.840218 2.436343 8 C 5.982580 4.681179 3.699298 2.440769 2.780954 9 C 4.657773 3.448430 2.411341 1.399930 2.389930 10 H 4.596882 3.619321 2.604803 2.136026 3.366378 11 H 6.796799 5.562644 4.556264 3.415451 3.867062 12 C 7.979839 6.575794 5.730667 4.345253 3.783626 13 C 8.589632 7.179011 6.480036 5.137073 4.191436 14 C 7.902869 6.590536 5.942846 4.748931 3.561948 15 C 6.589465 5.241721 4.796507 3.679535 2.360800 16 C 7.166531 5.760459 5.612815 4.534358 3.317537 17 H 6.484580 5.096111 5.182961 4.264938 3.166739 18 H 7.877908 6.545311 6.466999 5.470279 4.172652 19 C 8.077610 6.594648 6.342505 5.107637 4.128083 20 N 9.045222 7.573738 7.098307 5.770109 4.793133 21 C 10.201937 8.757275 8.345675 7.060095 5.960592 22 H 10.695601 9.231192 8.936133 7.668165 6.609187 23 H 10.105590 8.718123 8.365937 7.161589 5.934177 24 H 10.964868 9.527514 8.994953 7.672406 6.622954 25 H 7.581130 6.074042 5.792124 4.535874 3.805726 26 H 8.743242 7.271847 7.171727 6.000935 5.049741 27 C 5.816317 4.672593 4.367813 3.628553 2.278001 28 C 6.479000 5.547604 5.027077 4.413267 3.240668 29 C 7.219677 6.235060 5.419337 4.609303 3.599579 30 C 7.880536 6.723390 5.870676 4.803818 3.776711 31 H 8.631563 7.490412 6.514011 5.415288 4.564576 32 H 7.492424 6.666934 5.752112 5.097545 4.292809 33 O 5.796297 5.162499 4.663874 4.440407 3.571389 34 C 5.795783 5.369503 5.189954 5.209810 4.361742 35 O 6.372922 5.866102 5.881393 5.811803 4.798042 36 C 5.478113 5.445921 5.304108 5.675932 5.152693 37 H 4.441546 4.536334 4.430389 4.999723 4.704187 38 H 6.126473 6.128811 5.785098 6.118894 5.658496 39 H 5.919239 6.028240 6.087595 6.543147 5.999667 40 H 7.316770 6.423124 6.029132 5.437150 4.197751 41 H 6.092724 5.020753 4.993085 4.402716 3.090198 42 O 4.370611 3.221437 2.974861 2.472061 1.365543 43 H 8.653200 7.366212 6.834768 5.702340 4.428683 44 H 9.558779 8.177849 7.399335 6.062665 5.158073 45 H 8.399027 7.079797 6.073447 4.743987 4.319943 46 H 8.546674 7.107273 6.337259 4.951411 4.528256 47 O 2.424864 1.204209 2.277904 2.707708 3.048394 48 H 1.094222 2.152367 2.574792 3.930699 4.928259 49 H 1.095520 2.142034 2.675967 3.969663 4.529206 50 H 1.090375 2.134883 3.290327 4.486794 5.117876 6 7 8 9 10 6 C 0.000000 7 C 1.383631 0.000000 8 C 2.375161 1.406077 0.000000 9 C 2.734751 2.432247 1.397494 0.000000 10 H 3.820541 3.419141 2.161927 1.085927 0.000000 11 H 3.371504 2.168038 1.087051 2.150413 2.482134 12 C 2.487457 1.516849 2.592203 3.854344 4.746154 13 C 2.829410 2.590346 3.929081 5.006976 6.005500 14 C 2.458858 2.926703 4.281766 5.018182 6.080939 15 C 1.508773 2.591276 3.822818 4.229132 5.312592 16 C 2.530796 3.386976 4.587500 5.033431 6.079105 17 H 2.779951 3.747996 4.717018 4.905926 5.883822 18 H 3.464301 4.364840 5.623154 6.063727 7.120404 19 C 3.029212 3.250642 4.431602 5.203615 6.189936 20 N 3.475793 3.358191 4.645922 5.681231 6.669490 21 C 4.699939 4.742479 6.069677 7.080553 8.090952 22 H 5.393715 5.422318 6.679100 7.671057 8.650482 23 H 4.794208 5.119219 6.505905 7.382669 8.437881 24 H 5.302582 5.157120 6.449930 7.573365 8.555842 25 H 2.767273 2.713561 3.667905 4.445415 5.356800 26 H 4.059804 4.287772 5.383597 6.114879 7.056958 27 C 2.345170 3.675357 4.627014 4.601273 5.613011 28 C 3.296599 4.405196 5.314666 5.319389 6.274312 29 C 3.290381 3.984412 4.895952 5.166558 6.099483 30 C 2.975802 3.344179 4.452049 5.072610 6.055116 31 H 3.686889 3.676838 4.668054 5.447529 6.351155 32 H 4.149498 4.710256 5.430736 5.613258 6.435659 33 O 4.099896 5.199078 5.815067 5.501977 6.305047 34 C 5.046728 6.273077 6.879716 6.429745 7.192738 35 O 5.350842 6.663248 7.421812 7.057919 7.892410 36 C 6.064081 7.210829 7.581094 6.914128 7.501036 37 H 5.791628 6.888954 7.079814 6.255261 6.739026 38 H 6.482911 7.513913 7.850890 7.239604 7.787893 39 H 6.929161 8.138472 8.537730 7.836281 8.412625 40 H 4.139805 5.255562 6.281913 6.357301 7.335077 41 H 3.223176 4.571459 5.541816 5.463092 6.453509 42 O 2.287482 3.593326 4.129889 3.693554 4.590128 43 H 3.418668 3.976463 5.353437 6.067996 7.140941 44 H 3.823178 3.448960 4.683062 5.843677 6.794486 45 H 3.159027 2.127040 2.856980 4.129811 4.912569 46 H 3.267568 2.178936 2.938417 4.278363 5.055899 47 O 4.179764 4.982527 4.774358 3.745081 4.081766 48 H 6.227392 6.749785 6.041919 4.653950 4.344667 49 H 5.913435 6.739661 6.362207 5.084689 5.122953 50 H 6.437136 7.211217 6.768923 5.478296 5.425016 11 12 13 14 15 11 H 0.000000 12 C 2.842114 0.000000 13 C 4.358391 1.557266 0.000000 14 C 4.985227 2.605876 1.565065 0.000000 15 C 4.741405 3.014425 2.491200 1.548268 0.000000 16 C 5.428105 3.621679 2.915788 2.517495 1.550153 17 H 5.616100 4.310746 3.882552 3.477918 2.183428 18 H 6.458123 4.414670 3.385439 2.776435 2.166338 19 C 5.023198 3.041617 2.446383 2.932895 2.544820 20 N 5.058332 2.491812 1.473561 2.509441 2.945577 21 C 6.478856 3.788531 2.458007 3.129229 3.814284 22 H 7.050541 4.534764 3.386723 4.114844 4.556491 23 H 7.050020 4.347171 2.860705 2.950244 3.622086 24 H 6.731779 3.958339 2.666711 3.509253 4.513198 25 H 4.195757 2.755711 2.769455 3.434502 2.861517 26 H 5.919270 4.030289 3.375460 3.884594 3.495558 27 C 5.656341 4.390459 3.945595 2.653441 1.556713 28 C 6.268929 4.925627 4.408520 2.906573 2.599587 29 C 5.686976 4.220663 3.804264 2.474414 2.862756 30 C 5.113584 3.160904 2.597518 1.507120 2.512927 31 H 5.126471 3.184453 2.787412 2.245505 3.453773 32 H 6.145856 4.957175 4.688649 3.480510 3.917619 33 O 6.785558 5.962472 5.687980 4.259506 3.779631 34 C 7.899477 7.094359 6.718565 5.241978 4.581861 35 O 8.469047 7.388802 6.806790 5.304707 4.599556 36 C 8.569468 8.170559 7.982057 6.561026 5.863972 37 H 8.058356 8.001388 8.004715 6.695722 5.843055 38 H 8.774541 8.392666 8.235154 6.819613 6.331783 39 H 9.549640 9.097803 8.825421 7.370502 6.620576 40 H 7.221874 5.587357 4.793689 3.229182 3.118262 41 H 6.579780 5.224299 4.599381 3.321093 2.221125 42 O 5.214064 4.733524 4.743942 3.720946 2.414016 43 H 6.046686 3.521017 2.156268 1.101244 2.176319 44 H 4.947968 2.152030 1.096994 2.173383 3.446036 45 H 2.880447 1.098783 2.171176 3.055808 3.736726 46 H 2.898950 1.096573 2.156026 3.497010 3.814132 47 O 5.685557 6.413401 6.892956 6.371813 4.906093 48 H 6.725945 8.261298 9.035589 8.457380 7.225695 49 H 7.227058 8.200099 8.701203 7.848140 6.606341 50 H 7.587521 8.703104 9.246250 8.562862 7.161796 16 17 18 19 20 16 C 0.000000 17 H 1.097093 0.000000 18 H 1.099122 1.766471 0.000000 19 C 1.540748 2.172017 2.185577 0.000000 20 N 2.530892 3.454139 2.892590 1.469240 0.000000 21 C 3.232195 4.205538 3.078448 2.451548 1.457263 22 H 3.649465 4.453595 3.452054 2.676902 2.088744 23 H 3.072941 4.067272 2.578624 2.830750 2.177528 24 H 4.193856 5.210149 4.065997 3.385833 2.092501 25 H 2.158910 2.427910 3.070447 1.096396 2.090224 26 H 2.179115 2.553289 2.477573 1.095421 2.089354 27 C 2.572971 2.747326 2.841408 3.931296 4.456450 28 C 3.862204 4.245706 3.932209 5.089027 5.244031 29 C 4.324401 4.942090 4.517381 5.191381 4.966067 30 C 3.858223 4.679177 4.108868 4.377304 3.873367 31 H 4.717942 5.590241 4.994911 4.968833 4.198028 32 H 5.402371 5.982855 5.595807 6.240345 5.945344 33 O 5.031992 5.194656 5.175773 6.309280 6.575006 34 C 5.568237 5.558436 5.560407 6.993494 7.426300 35 O 5.300493 5.257565 5.088030 6.802126 7.311191 36 C 6.897889 6.783300 6.984296 8.295933 8.764812 37 H 6.873432 6.646440 7.115947 8.215771 8.779864 38 H 7.510623 7.515006 7.606481 8.842161 9.158205 39 H 7.506097 7.318061 7.491571 8.967287 9.509470 40 H 4.103562 4.550238 3.869202 5.384025 5.484718 41 H 2.621722 2.605780 2.565416 4.143015 4.833361 42 O 3.308564 3.072879 3.871184 4.527779 5.263648 43 H 2.682538 3.713696 2.487973 3.169173 2.665897 44 H 3.896796 4.914979 4.185830 3.358936 2.068128 45 H 4.579357 5.301015 5.300168 4.098385 3.359456 46 H 4.057273 4.673029 4.869982 3.081178 2.521999 47 O 5.110539 4.295729 5.877281 5.924171 7.060761 48 H 7.877665 7.246313 8.664215 8.664418 9.563364 49 H 7.325376 6.724705 7.942730 8.372514 9.260798 50 H 7.547522 6.747773 8.208519 8.476926 9.562089 21 22 23 24 25 21 C 0.000000 22 H 1.095599 0.000000 23 H 1.105986 1.774647 0.000000 24 H 1.096060 1.769821 1.776308 0.000000 25 H 3.344219 3.527469 3.866129 4.140606 0.000000 26 H 2.561490 2.322897 2.952880 3.572003 1.756604 27 C 5.143167 5.866814 4.711177 5.846004 4.227214 28 C 5.766931 6.647449 5.228158 6.254592 5.454546 29 C 5.534302 6.541085 5.154424 5.783022 5.497140 30 C 4.450989 5.499007 4.232135 4.587545 4.713935 31 H 4.734714 5.813641 4.660627 4.625607 5.242538 32 H 6.499400 7.534861 6.128036 6.644913 6.491537 33 O 7.185448 8.049296 6.662199 7.676475 6.537239 34 C 7.931726 8.708605 7.294743 8.517131 7.280682 35 O 7.650809 8.340809 6.905815 8.307561 7.222830 36 C 9.362620 10.147852 8.769331 9.931879 8.465369 37 H 9.526483 10.283442 9.035583 10.133239 8.246224 38 H 9.744805 10.603270 9.163296 10.211565 9.012048 39 H 10.026250 10.759758 9.362836 10.640529 9.186592 40 H 5.735293 6.589107 5.015932 6.214548 5.934052 41 H 5.317763 5.915720 4.739958 6.123981 4.579358 42 O 6.194938 6.844555 5.925040 6.927130 4.485810 43 H 2.737815 3.724179 2.217421 3.124100 3.944398 44 H 2.542879 3.533784 2.986282 2.278626 3.739657 45 H 4.478637 5.310069 5.004482 4.417184 3.853307 46 H 3.827394 4.364743 4.609596 3.959432 2.616085 47 O 8.195249 8.553950 8.160983 9.050447 5.421828 48 H 10.795524 11.308890 10.778118 11.504310 8.072023 49 H 10.346246 10.914175 10.153635 11.079620 7.988080 50 H 10.676668 11.085944 10.558055 11.506327 7.994210 26 27 28 29 30 26 H 0.000000 27 C 4.742474 0.000000 28 C 5.955527 1.559141 0.000000 29 C 6.169658 2.586188 1.505840 0.000000 30 C 5.371160 2.985907 2.484798 1.335329 0.000000 31 H 5.959797 4.057343 3.477914 2.105550 1.089150 32 H 7.235903 3.509016 2.211062 1.087135 2.120859 33 O 7.181666 2.480636 1.442398 2.374904 3.617550 34 C 7.743648 3.075384 2.378663 3.607617 4.804888 35 O 7.417627 3.099753 2.686610 4.101281 5.140769 36 C 9.073191 4.377760 3.701869 4.696270 5.969576 37 H 9.012826 4.417728 4.010871 4.951105 6.157824 38 H 9.683449 4.941026 3.979194 4.675617 6.001765 39 H 9.664642 5.082256 4.504377 5.618629 6.876046 40 H 6.129327 2.142804 1.098452 2.137697 2.956712 41 H 4.748688 1.090155 2.169803 3.439259 3.848319 42 O 5.346136 1.462520 2.485132 3.388425 3.903476 43 H 3.902970 3.028303 3.167949 2.939284 2.128005 44 H 4.143605 4.786599 4.979569 4.140665 2.817297 45 H 5.080470 4.948556 5.180754 4.191392 3.117023 46 H 3.883935 5.270028 5.947549 5.305597 4.214429 47 O 6.469534 4.462729 5.610191 6.413830 6.769341 48 H 9.371037 6.571011 7.160623 7.729878 8.348663 49 H 9.087297 5.629520 6.064847 6.854716 7.673990 50 H 9.033518 6.368510 7.150103 8.021421 8.668772 31 32 33 34 35 31 H 0.000000 32 H 2.457626 0.000000 33 O 4.464563 2.495711 0.000000 34 C 5.709768 3.745522 1.354745 0.000000 35 O 6.123853 4.442901 2.264687 1.211878 0.000000 36 C 6.773226 4.568401 2.356547 1.509235 2.424191 37 H 6.955576 4.869150 2.669741 2.137517 3.081414 38 H 6.671216 4.297533 2.584111 2.153240 3.166975 39 H 7.717499 5.532117 3.283353 2.136954 2.582211 40 H 3.912658 2.754186 2.056292 2.509749 2.400829 41 H 4.936392 4.334824 2.953698 3.085625 2.696482 42 O 4.869311 4.094412 2.673696 3.179513 3.491071 43 H 2.799774 3.919082 4.605706 5.416615 5.267931 44 H 2.633174 4.888131 6.271290 7.350479 7.454034 45 H 2.790388 4.723660 6.124139 7.361417 7.781305 46 H 4.180168 6.051671 6.998700 8.088423 8.329058 47 O 7.607438 7.013896 5.467057 5.599227 5.861527 48 H 9.000382 7.920236 6.455979 6.587802 7.273067 49 H 8.436773 7.019783 5.185345 5.074172 5.735362 50 H 9.477433 8.360714 6.504674 6.333404 6.754577 36 37 38 39 40 36 C 0.000000 37 H 1.095371 0.000000 38 H 1.094254 1.764974 0.000000 39 H 1.090457 1.787258 1.792940 0.000000 40 H 3.955754 4.499122 4.241119 4.566307 0.000000 41 H 4.456565 4.597317 5.169633 4.950889 2.271266 42 O 4.089782 3.769715 4.744329 4.835671 3.309891 43 H 6.837746 7.118717 7.116020 7.543403 3.104568 44 H 8.615243 8.716972 8.762487 9.473233 5.260215 45 H 8.352698 8.203222 8.434222 9.337337 5.873793 46 H 9.170190 8.957063 9.435013 10.078417 6.573641 47 O 5.916008 5.132142 6.715393 6.415529 6.383156 48 H 6.182410 5.108994 6.696454 6.689326 8.070222 49 H 4.557141 3.490491 5.171103 4.968346 6.859288 50 H 6.020912 5.027075 6.773731 6.298735 7.902121 41 42 43 44 45 41 H 0.000000 42 O 2.039040 0.000000 43 H 3.386771 4.331551 0.000000 44 H 5.436568 5.679324 2.477717 0.000000 45 H 5.876850 5.280407 3.971454 2.301257 0.000000 46 H 6.015694 5.548679 4.276748 2.599453 1.754228 47 O 4.635622 3.137735 7.061973 7.949994 7.081803 48 H 6.965626 5.114490 9.288820 9.970889 8.589780 49 H 5.892259 4.253044 8.548941 9.623291 8.551019 50 H 6.482650 4.963178 9.246779 10.256415 9.211918 46 47 48 49 50 46 H 0.000000 47 O 6.848196 0.000000 48 H 8.786226 3.165913 0.000000 49 H 8.880628 3.083230 1.764707 0.000000 50 H 9.212603 2.587648 1.792892 1.785640 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.791972 -2.288469 -0.608577 2 6 0 -3.289280 -2.248730 -0.739678 3 8 0 -2.717975 -2.133279 0.505312 4 6 0 -1.331440 -2.004570 0.574252 5 6 0 -0.655179 -0.907022 0.055331 6 6 0 0.720514 -0.818532 0.190741 7 6 0 1.465390 -1.694916 0.959862 8 6 0 0.781209 -2.794869 1.506718 9 6 0 -0.589567 -2.954403 1.286464 10 1 0 -1.120028 -3.804954 1.704090 11 1 0 1.311335 -3.522480 2.116003 12 6 0 2.904005 -1.326336 1.268676 13 6 0 3.410201 -0.028119 0.573353 14 6 0 2.294732 1.057518 0.410413 15 6 0 1.208897 0.431554 -0.498579 16 6 0 1.839153 0.114393 -1.878854 17 1 0 1.097739 -0.369611 -2.526666 18 1 0 2.119481 1.061768 -2.360482 19 6 0 3.068881 -0.800630 -1.722626 20 7 0 4.041453 -0.345713 -0.719720 21 6 0 4.948373 0.686166 -1.205867 22 1 0 5.477420 0.308983 -2.088013 23 1 0 4.475006 1.644991 -1.488327 24 1 0 5.697075 0.901844 -0.434975 25 1 0 2.727840 -1.803486 -1.439689 26 1 0 3.589072 -0.907011 -2.680765 27 6 0 -0.137736 1.199602 -0.640141 28 6 0 -0.335743 2.293207 0.453359 29 6 0 0.460618 2.086154 1.714507 30 6 0 1.687698 1.559841 1.695166 31 1 0 2.268408 1.489190 2.613878 32 1 0 0.011717 2.462329 2.630390 33 8 0 -1.721600 2.410940 0.835524 34 6 0 -2.542545 3.023800 -0.050921 35 8 0 -2.166402 3.497549 -1.101029 36 6 0 -3.965196 3.021841 0.452916 37 1 0 -4.335097 1.991396 0.487484 38 1 0 -4.013548 3.421677 1.470357 39 1 0 -4.589601 3.614306 -0.216561 40 1 0 -0.042934 3.245334 -0.009583 41 1 0 -0.263084 1.659485 -1.620566 42 8 0 -1.192308 0.189807 -0.555544 43 1 0 2.757999 1.910064 -0.110438 44 1 0 4.202947 0.388359 1.206991 45 1 0 2.989838 -1.193968 2.356075 46 1 0 3.599560 -2.132007 1.004913 47 8 0 -2.660893 -2.305175 -1.765379 48 1 0 -5.093862 -3.047518 0.119454 49 1 0 -5.155457 -1.321638 -0.243501 50 1 0 -5.234635 -2.500678 -1.582196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2723769 0.1745873 0.1304990 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2686.2511583376 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000019 0.000113 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) = -1244.94182207 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005691 -0.000043895 -0.000005007 2 6 -0.000035634 0.000027138 -0.000014757 3 8 0.000019013 -0.000026940 0.000013082 4 6 0.000007475 -0.000012358 -0.000004382 5 6 0.000006162 0.000043709 -0.000002281 6 6 -0.000019293 0.000003663 0.000023269 7 6 0.000006998 -0.000034064 0.000009082 8 6 0.000009342 0.000015048 -0.000011335 9 6 0.000003461 0.000013965 0.000011977 10 1 -0.000001436 0.000002774 0.000003103 11 1 0.000002211 -0.000000150 0.000003753 12 6 0.000008553 0.000007598 -0.000016868 13 6 0.000014246 0.000000808 0.000004687 14 6 -0.000005490 -0.000013476 -0.000000222 15 6 -0.000010177 -0.000001163 0.000016906 16 6 0.000014008 -0.000021309 -0.000015107 17 1 -0.000002428 0.000000027 -0.000000356 18 1 -0.000004474 0.000004115 0.000000428 19 6 -0.000007880 -0.000004656 -0.000007497 20 7 0.000002815 0.000007713 0.000013576 21 6 -0.000006170 -0.000020132 0.000000102 22 1 -0.000000578 0.000003733 0.000008911 23 1 -0.000010006 0.000006094 -0.000005338 24 1 0.000004703 -0.000007947 -0.000009963 25 1 -0.000001640 -0.000006449 -0.000000146 26 1 -0.000000690 -0.000001346 0.000003836 27 6 0.000029820 0.000006960 -0.000035019 28 6 -0.000012566 -0.000010204 0.000064497 29 6 0.000005355 0.000011777 -0.000006650 30 6 0.000005236 0.000013253 -0.000002339 31 1 -0.000002916 -0.000000187 -0.000000545 32 1 -0.000000826 -0.000000136 -0.000002028 33 8 -0.000022435 0.000005407 -0.000035234 34 6 -0.000015048 -0.000021508 0.000020442 35 8 0.000024642 0.000027827 0.000010470 36 6 0.000006391 0.000003691 -0.000032522 37 1 0.000008916 0.000002528 -0.000000222 38 1 0.000002820 -0.000000162 -0.000000181 39 1 0.000002255 0.000005780 -0.000005135 40 1 -0.000009487 0.000001782 -0.000015391 41 1 -0.000009470 -0.000008536 -0.000000240 42 8 0.000003285 -0.000041378 0.000007700 43 1 -0.000010343 0.000002827 -0.000000706 44 1 0.000002045 0.000000022 -0.000004316 45 1 -0.000007820 0.000004204 0.000003994 46 1 -0.000005499 -0.000000875 0.000009608 47 8 0.000009748 0.000013806 -0.000002074 48 1 -0.000009552 0.000016291 0.000006252 49 1 0.000019098 0.000021277 0.000001166 50 1 -0.000001052 0.000003055 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064497 RMS 0.000014379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036749 RMS 0.000007294 Search for a local minimum. Step number 24 out of a maximum of 300 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= -5.00D-07 DEPred=-3.90D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.82D-02 DXMaxT set to 1.17D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 -1 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00076 0.00125 0.00487 0.00549 0.00651 Eigenvalues --- 0.00708 0.00851 0.01072 0.01236 0.01282 Eigenvalues --- 0.01453 0.01760 0.01826 0.02018 0.02099 Eigenvalues --- 0.02224 0.02385 0.02458 0.02509 0.02670 Eigenvalues --- 0.02770 0.02785 0.02819 0.02821 0.03095 Eigenvalues --- 0.03410 0.03637 0.03787 0.04218 0.04253 Eigenvalues --- 0.04412 0.04577 0.04812 0.04941 0.05008 Eigenvalues --- 0.05345 0.05444 0.05605 0.05668 0.05862 Eigenvalues --- 0.06181 0.06618 0.06833 0.06862 0.07117 Eigenvalues --- 0.07198 0.07284 0.07351 0.07439 0.07644 Eigenvalues --- 0.07950 0.08007 0.08462 0.08581 0.09414 Eigenvalues --- 0.09632 0.09810 0.10428 0.11092 0.12339 Eigenvalues --- 0.14269 0.15128 0.15664 0.15849 0.15933 Eigenvalues --- 0.15989 0.15998 0.16000 0.16013 0.16016 Eigenvalues --- 0.16033 0.16041 0.16055 0.16237 0.16596 Eigenvalues --- 0.16879 0.17569 0.18051 0.19970 0.21677 Eigenvalues --- 0.22530 0.22794 0.23771 0.23851 0.24565 Eigenvalues --- 0.24765 0.24905 0.25020 0.25157 0.25679 Eigenvalues --- 0.25858 0.26485 0.26814 0.27403 0.27812 Eigenvalues --- 0.28287 0.29045 0.29995 0.30058 0.30451 Eigenvalues --- 0.30905 0.31524 0.31755 0.31822 0.31933 Eigenvalues --- 0.31960 0.31992 0.32035 0.32073 0.32103 Eigenvalues --- 0.32142 0.32144 0.32164 0.32171 0.32202 Eigenvalues --- 0.32211 0.32232 0.32279 0.32373 0.32765 Eigenvalues --- 0.32821 0.33323 0.33342 0.33383 0.33517 Eigenvalues --- 0.34010 0.34975 0.36133 0.37297 0.39173 Eigenvalues --- 0.42249 0.45892 0.47868 0.50130 0.51879 Eigenvalues --- 0.52707 0.53655 0.54261 0.55166 0.55767 Eigenvalues --- 0.55966 0.62524 0.99444 1.00664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.28118284D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.23178 -1.22038 -0.21337 0.27777 -0.07580 Iteration 1 RMS(Cart)= 0.00203174 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85145 0.00000 -0.00001 0.00000 -0.00001 2.85144 R2 2.06778 0.00000 0.00009 0.00004 0.00013 2.06791 R3 2.07023 -0.00001 -0.00007 -0.00004 -0.00010 2.07013 R4 2.06051 0.00000 -0.00002 0.00000 -0.00002 2.06049 R5 2.59775 0.00003 0.00007 0.00004 0.00011 2.59786 R6 2.27563 -0.00001 -0.00002 0.00000 -0.00003 2.27560 R7 2.63466 0.00001 0.00005 0.00001 0.00007 2.63472 R8 2.62612 0.00000 -0.00010 0.00000 -0.00010 2.62603 R9 2.64548 0.00002 -0.00005 0.00001 -0.00004 2.64544 R10 2.61759 0.00001 0.00002 -0.00001 0.00002 2.61761 R11 2.58050 0.00003 0.00001 0.00002 0.00003 2.58053 R12 2.61468 0.00000 -0.00002 0.00001 0.00000 2.61468 R13 2.85117 0.00000 0.00002 0.00003 0.00005 2.85122 R14 2.65710 0.00002 -0.00007 0.00003 -0.00004 2.65706 R15 2.86643 -0.00001 -0.00003 -0.00004 -0.00007 2.86636 R16 2.64088 0.00000 -0.00005 0.00001 -0.00005 2.64084 R17 2.05423 0.00000 0.00001 0.00000 0.00001 2.05424 R18 2.05210 0.00000 0.00000 0.00000 0.00000 2.05211 R19 2.94281 0.00001 0.00013 0.00002 0.00015 2.94296 R20 2.07640 -0.00001 0.00001 -0.00002 -0.00001 2.07639 R21 2.07222 0.00001 -0.00001 0.00002 0.00001 2.07224 R22 2.95754 0.00000 -0.00010 -0.00001 -0.00011 2.95743 R23 2.78463 0.00001 -0.00002 0.00002 0.00000 2.78463 R24 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 R25 2.92580 -0.00001 0.00001 0.00001 0.00002 2.92583 R26 2.84804 0.00000 -0.00006 0.00003 -0.00003 2.84801 R27 2.08105 0.00000 0.00003 0.00000 0.00003 2.08108 R28 2.92936 0.00000 0.00000 0.00002 0.00001 2.92938 R29 2.94176 0.00001 -0.00017 0.00007 -0.00010 2.94166 R30 2.07321 0.00000 0.00000 0.00000 0.00001 2.07321 R31 2.07704 0.00000 0.00002 -0.00001 0.00001 2.07705 R32 2.91159 0.00001 -0.00009 0.00004 -0.00004 2.91155 R33 2.77646 0.00001 0.00012 -0.00004 0.00008 2.77654 R34 2.07189 0.00000 0.00003 -0.00003 0.00000 2.07189 R35 2.07004 0.00000 -0.00001 0.00001 0.00000 2.07005 R36 2.75383 0.00001 -0.00005 -0.00002 -0.00006 2.75377 R37 2.07038 0.00001 -0.00002 0.00002 0.00000 2.07038 R38 2.09001 -0.00001 0.00001 0.00001 0.00001 2.09002 R39 2.07125 0.00000 0.00004 -0.00001 0.00003 2.07128 R40 2.94635 -0.00002 -0.00004 -0.00003 -0.00006 2.94629 R41 2.06009 0.00001 -0.00001 0.00004 0.00003 2.06012 R42 2.76376 -0.00002 0.00005 -0.00002 0.00003 2.76380 R43 2.84563 0.00000 -0.00007 -0.00004 -0.00011 2.84552 R44 2.72574 0.00003 0.00031 0.00000 0.00030 2.72604 R45 2.07577 0.00000 -0.00001 0.00000 -0.00001 2.07576 R46 2.52341 0.00000 0.00004 -0.00003 0.00002 2.52342 R47 2.05439 0.00000 -0.00004 0.00003 -0.00001 2.05437 R48 2.05819 0.00000 0.00002 -0.00001 0.00001 2.05820 R49 2.56010 -0.00002 -0.00007 0.00001 -0.00006 2.56004 R50 2.29012 -0.00003 0.00000 0.00000 0.00000 2.29012 R51 2.85204 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-0.46110 0.00000 0.00005 -0.00019 -0.00014 -0.46124 D135 -2.49412 0.00001 0.00039 -0.00033 0.00006 -2.49406 D136 0.35634 0.00000 0.00071 -0.00026 0.00045 0.35679 D137 -1.79082 0.00000 0.00059 -0.00017 0.00043 -1.79040 D138 2.44822 0.00000 0.00076 -0.00022 0.00053 2.44875 D139 0.61763 0.00001 0.00000 0.00020 0.00021 0.61783 D140 -2.60622 0.00000 -0.00020 0.00038 0.00017 -2.60605 D141 2.79243 0.00000 0.00005 -0.00001 0.00004 2.79247 D142 -0.43142 0.00000 -0.00016 0.00017 0.00001 -0.43141 D143 -1.46540 0.00000 -0.00016 0.00011 -0.00005 -1.46545 D144 1.59393 0.00000 -0.00037 0.00029 -0.00008 1.59385 D145 -1.29442 0.00000 0.00067 -0.00065 0.00002 -1.29440 D146 2.77578 0.00001 0.00059 -0.00054 0.00005 2.77583 D147 0.72678 0.00000 0.00049 -0.00055 -0.00006 0.72672 D148 -0.07602 0.00000 -0.00006 0.00003 -0.00003 -0.07605 D149 3.06329 0.00000 0.00001 0.00004 0.00006 3.06335 D150 -3.13060 0.00000 0.00015 -0.00015 0.00000 -3.13061 D151 0.00871 0.00000 0.00023 -0.00014 0.00009 0.00880 D152 -0.03836 0.00002 0.00019 0.00008 0.00027 -0.03809 D153 3.09889 0.00001 0.00019 0.00030 0.00048 3.09938 D154 -1.15379 0.00001 0.00227 0.00137 0.00364 -1.15015 D155 0.90654 0.00000 0.00227 0.00135 0.00361 0.91015 D156 3.03170 0.00000 0.00207 0.00122 0.00329 3.03498 D157 1.98336 0.00001 0.00226 0.00160 0.00386 1.98722 D158 -2.23949 0.00000 0.00226 0.00157 0.00383 -2.23566 D159 -0.11433 0.00000 0.00206 0.00144 0.00350 -0.11083 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.015847 0.001800 NO RMS Displacement 0.002032 0.001200 NO Predicted change in Energy=-4.166348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197280 -0.099744 -0.242478 2 6 0 0.039245 -0.192081 1.255299 3 8 0 1.264226 -0.042038 1.860927 4 6 0 1.323410 -0.173432 3.247695 5 6 0 1.041331 -1.368445 3.898432 6 6 0 1.156844 -1.446339 5.276588 7 6 0 1.694567 -0.433970 6.051438 8 6 0 2.003451 0.769712 5.393613 9 6 0 1.789364 0.898155 4.018625 10 1 0 2.023286 1.827803 3.508455 11 1 0 2.423669 1.605118 5.947878 12 6 0 2.039188 -0.747619 7.494900 13 6 0 1.635207 -2.175203 7.968321 14 6 0 1.744837 -3.252248 6.838189 15 6 0 0.748235 -2.825200 5.732936 16 6 0 -0.683737 -2.830260 6.326590 17 1 0 -1.403184 -2.489419 5.571708 18 1 0 -0.951256 -3.864826 6.583852 19 6 0 -0.765154 -1.922887 7.569120 20 7 0 0.288153 -2.160726 8.565496 21 6 0 0.018941 -3.288723 9.447917 22 1 0 -0.938581 -3.124511 9.954399 23 1 0 -0.031291 -4.278727 8.957418 24 1 0 0.798319 -3.340219 10.216876 25 1 0 -0.702018 -0.877044 7.246142 26 1 0 -1.736155 -2.038629 8.062788 27 6 0 0.814674 -3.584330 4.375549 28 6 0 2.127414 -4.406635 4.198510 29 6 0 3.290793 -3.938978 5.032313 30 6 0 3.124011 -3.449180 6.263332 31 1 0 3.989112 -3.186594 6.870706 32 1 0 4.278407 -4.096736 4.606192 33 8 0 2.561634 -4.415513 2.822883 34 6 0 1.853857 -5.195826 1.971173 35 8 0 0.924837 -5.895135 2.312546 36 6 0 2.381696 -5.060999 0.563662 37 1 0 2.201143 -4.041650 0.205710 38 1 0 3.462630 -5.229785 0.540542 39 1 0 1.873504 -5.774360 -0.085918 40 1 0 1.878820 -5.441900 4.468717 41 1 0 -0.036349 -4.247123 4.217646 42 8 0 0.701338 -2.564306 3.333568 43 1 0 1.413428 -4.205903 7.278053 44 1 0 2.324636 -2.454175 8.774708 45 1 0 3.126217 -0.637552 7.611390 46 1 0 1.585180 -0.031234 8.189996 47 8 0 -0.989858 -0.370806 1.854541 48 1 0 0.739612 0.810721 -0.515246 49 1 0 0.783937 -0.951067 -0.604591 50 1 0 -0.787048 -0.108205 -0.711441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508919 0.000000 3 O 2.359240 1.374728 0.000000 4 C 3.668093 2.370458 1.394236 0.000000 5 C 4.412387 3.061725 2.441406 1.389634 0.000000 6 C 5.761438 4.358091 3.694635 2.400925 1.385180 7 C 6.478191 5.079523 4.230743 2.840178 2.436267 8 C 5.981950 4.680683 3.699360 2.440684 2.780819 9 C 4.656987 3.447826 2.411513 1.399909 2.389869 10 H 4.595566 3.618433 2.605154 2.136063 3.366351 11 H 6.795871 5.561987 4.556380 3.415377 3.866932 12 C 7.979936 6.575790 5.730625 4.345202 3.783613 13 C 8.590249 7.179452 6.479837 5.136985 4.191365 14 C 7.903737 6.591080 5.942186 4.748511 3.561714 15 C 6.590693 5.242635 4.796321 3.679554 2.360815 16 C 7.168302 5.762003 5.613455 4.535081 3.317938 17 H 6.486663 5.098015 5.184077 4.266046 3.167348 18 H 7.879959 6.547032 6.467464 5.470872 4.172985 19 C 8.079058 6.595990 6.343457 5.108562 4.128528 20 N 9.046342 7.574727 7.098788 5.770623 4.793378 21 C 10.203193 8.758344 8.345904 7.060412 5.960665 22 H 10.696527 9.231989 8.936346 7.668464 6.608975 23 H 10.107137 8.719420 8.365888 7.161675 5.934105 24 H 10.966313 9.528737 8.995385 7.672923 6.623420 25 H 7.582371 6.075265 5.793435 4.537070 3.806298 26 H 8.744992 7.273493 7.172987 6.002084 5.050291 27 C 5.818048 4.673821 4.367293 3.628373 2.277973 28 C 6.480517 5.548460 5.025842 4.412536 3.240405 29 C 7.220315 6.235193 5.417638 4.608122 3.599084 30 C 7.880992 6.723456 5.869291 4.802785 3.776210 31 H 8.631571 7.490084 6.512382 5.413993 4.563934 32 H 7.492739 6.666732 5.749986 5.096060 4.292220 33 O 5.797626 5.163056 4.662178 4.439472 3.571100 34 C 5.797806 5.370546 5.188579 5.209158 4.361579 35 O 6.375268 5.867442 5.880296 5.811303 4.797867 36 C 5.480474 5.447184 5.302981 5.675590 5.152886 37 H 4.444656 4.538130 4.428820 4.998719 4.703975 38 H 6.131310 6.132611 5.786978 6.121409 5.661101 39 H 5.919080 6.027040 6.084483 6.541099 5.998304 40 H 7.318577 6.424227 6.028001 5.436555 4.197577 41 H 6.094919 5.022408 4.992831 4.402806 3.090320 42 O 4.372212 3.222580 2.974449 2.471968 1.365559 43 H 8.654360 7.367002 6.834127 5.701991 4.428483 44 H 9.559217 8.178116 7.398867 6.062352 5.157882 45 H 8.399473 7.080094 6.073670 4.744191 4.320533 46 H 8.546202 7.106744 6.337211 4.951271 4.527850 47 O 2.424925 1.204196 2.277943 2.707590 3.049344 48 H 1.094291 2.151965 2.578491 3.933078 4.931567 49 H 1.095465 2.142386 2.671289 3.966844 4.529643 50 H 1.090367 2.134915 3.290772 4.486987 5.116845 6 7 8 9 10 6 C 0.000000 7 C 1.383629 0.000000 8 C 2.375147 1.406057 0.000000 9 C 2.734813 2.432257 1.397470 0.000000 10 H 3.820605 3.419128 2.161891 1.085928 0.000000 11 H 3.371479 2.167994 1.087058 2.150385 2.482071 12 C 2.487499 1.516813 2.592100 3.854280 4.746030 13 C 2.829400 2.590339 3.929027 5.006934 6.005420 14 C 2.458789 2.926464 4.281337 5.017745 6.080426 15 C 1.508798 2.591325 3.822839 4.229206 5.312674 16 C 2.530904 3.387365 4.588161 5.034283 6.080083 17 H 2.780082 3.748476 4.717925 4.907147 5.885246 18 H 3.464405 4.365159 5.623692 6.064435 7.121235 19 C 3.029336 3.251224 4.432617 5.204791 6.191290 20 N 3.475901 3.358596 4.646564 5.681938 6.670286 21 C 4.699914 4.742721 6.070136 7.081070 8.091566 22 H 5.393420 5.422691 6.679917 7.671827 8.651489 23 H 4.794017 5.119127 6.505968 7.382856 8.438139 24 H 5.302996 5.157559 6.450407 7.573922 8.556396 25 H 2.767419 2.714268 3.669228 4.446929 5.358525 26 H 4.059946 4.288392 5.384786 6.116309 7.058657 27 C 2.345199 3.675267 4.626806 4.601096 5.612823 28 C 3.296606 4.404857 5.313964 5.318593 6.273375 29 C 3.290389 3.983922 4.894849 5.165240 6.097908 30 C 2.975698 3.343605 4.450968 5.071421 6.053717 31 H 3.686658 3.676013 4.666585 5.445955 6.349282 32 H 4.149481 4.709651 5.429344 5.611551 6.433565 33 O 4.100012 5.198852 5.814360 5.501024 6.303874 34 C 5.046806 6.272895 6.879181 6.429061 7.191892 35 O 5.350809 6.663041 7.421359 7.057400 7.891804 36 C 6.064463 7.210911 7.580811 6.913693 7.500391 37 H 5.791373 6.887997 7.078321 6.253763 6.737228 38 H 6.485465 7.516374 7.853374 7.242136 7.790365 39 H 6.928336 8.137501 8.536219 7.834335 8.410401 40 H 4.139857 5.255313 6.281329 6.356641 7.334273 41 H 3.223268 4.571542 5.541869 5.463215 6.453664 42 O 2.287502 3.593279 4.129766 3.693473 4.590072 43 H 3.418609 3.976317 5.353129 6.067669 7.140547 44 H 3.823129 3.448827 4.682778 5.843368 6.794083 45 H 3.159726 2.127091 2.856489 4.129592 4.912078 46 H 3.267100 2.178897 2.938745 4.278526 5.056163 47 O 4.180371 4.982376 4.773437 3.744008 4.080238 48 H 6.230067 6.751484 6.042647 4.654634 4.344243 49 H 5.913765 6.737904 6.358203 5.079826 5.116175 50 H 6.436288 7.211177 6.769735 5.479433 5.427120 11 12 13 14 15 11 H 0.000000 12 C 2.841915 0.000000 13 C 4.358290 1.557345 0.000000 14 C 4.984724 2.605969 1.565005 0.000000 15 C 4.741413 3.014535 2.491217 1.548280 0.000000 16 C 5.428810 3.621693 2.915799 2.517495 1.550159 17 H 5.617077 4.310738 3.882565 3.477919 2.183426 18 H 6.458706 4.414719 3.385465 2.776484 2.166368 19 C 5.024325 3.041562 2.446377 2.932834 2.544815 20 N 5.059045 2.491821 1.473562 2.509370 2.945606 21 C 6.479404 3.788519 2.457936 3.129014 3.814159 22 H 7.051690 4.534959 3.386750 4.114342 4.555840 23 H 7.050092 4.346788 2.860130 2.949478 3.621835 24 H 6.732197 3.958596 2.667142 3.509866 4.513698 25 H 4.197207 2.755511 2.769365 3.434402 2.861527 26 H 5.920631 4.030188 3.375449 3.884562 3.495582 27 C 5.656099 4.390526 3.945494 2.653315 1.556661 28 C 6.268112 4.925685 4.408291 2.906352 2.599526 29 C 5.685698 4.220856 3.804209 2.474422 2.862861 30 C 5.112330 3.161017 2.597410 1.507104 2.512963 31 H 5.124717 3.184403 2.787210 2.245470 3.453753 32 H 6.144210 4.957350 4.688571 3.480509 3.917712 33 O 6.784735 5.962729 5.687951 4.259464 3.779672 34 C 7.898843 7.094537 6.718464 5.241873 4.581826 35 O 8.468526 7.388876 6.806637 5.304593 4.599430 36 C 8.569053 8.170962 7.982108 6.561011 5.864162 37 H 8.056550 8.000572 8.003876 6.694860 5.843023 38 H 8.776938 8.395183 8.236616 6.820692 6.333319 39 H 9.548093 9.097493 8.825048 7.370269 6.619882 40 H 7.221166 5.587466 4.793525 3.229075 3.118268 41 H 6.579826 5.224440 4.599403 3.321092 2.221157 42 O 5.213937 4.733591 4.743886 3.720824 2.413967 43 H 6.046315 3.521125 2.156246 1.101259 2.176283 44 H 4.947589 2.152143 1.096994 2.173290 3.446023 45 H 2.879308 1.098779 2.171378 3.056580 3.737538 46 H 2.899622 1.096581 2.155980 3.496827 3.813642 47 O 5.684351 6.413326 6.893846 6.373226 4.907847 48 H 6.726001 8.263157 9.038182 8.461159 7.229092 49 H 7.222025 8.198707 8.701608 7.849442 6.608925 50 H 7.588854 8.702902 9.245435 8.561096 7.160248 16 17 18 19 20 16 C 0.000000 17 H 1.097098 0.000000 18 H 1.099126 1.766470 0.000000 19 C 1.540725 2.172025 2.185524 0.000000 20 N 2.530918 3.454189 2.892577 1.469281 0.000000 21 C 3.232125 4.205511 3.078319 2.451569 1.457230 22 H 3.648634 4.452771 3.450915 2.676478 2.088734 23 H 3.073272 4.067769 2.579044 2.831238 2.177516 24 H 4.194148 5.210381 4.066337 3.385837 2.092494 25 H 2.158926 2.427986 3.070438 1.096398 2.090208 26 H 2.179140 2.553343 2.477562 1.095421 2.089364 27 C 2.573017 2.747457 2.841442 3.931303 4.456403 28 C 3.862156 4.245764 3.932127 5.088906 5.243811 29 C 4.324499 4.942225 4.517494 5.191408 4.966025 30 C 3.858239 4.679207 4.108929 4.377243 3.873263 31 H 4.717897 5.590198 4.994950 4.968681 4.197835 32 H 5.402462 5.982989 5.595917 6.240358 5.945279 33 O 5.032040 5.194773 5.175765 6.309316 6.574982 34 C 5.568208 5.558490 5.560308 6.993451 7.426194 35 O 5.300332 5.257444 5.087822 6.801940 7.310989 36 C 6.898146 6.783721 6.984418 8.296195 8.764922 37 H 6.874239 6.647897 7.116852 8.216317 8.779716 38 H 7.511886 7.516541 7.607043 8.843678 9.159493 39 H 7.505162 7.316848 7.490756 8.966380 9.508872 40 H 4.103542 4.550306 3.869146 5.383916 5.484516 41 H 2.621880 2.606001 2.565567 4.143139 4.833440 42 O 3.308677 3.073092 3.871275 4.527905 5.263713 43 H 2.682494 3.713655 2.487967 3.169085 2.665802 44 H 3.896797 4.914986 4.185840 3.358945 2.068126 45 H 4.579784 5.301433 5.300653 4.098370 3.359313 46 H 4.056453 4.672090 4.869254 3.080245 2.521511 47 O 5.112909 4.298452 5.880140 5.925863 7.062155 48 H 7.879935 7.248001 8.667004 8.665674 9.565207 49 H 7.329849 6.730282 7.948245 8.375778 9.262805 50 H 7.546796 6.747427 8.207342 8.477101 9.561927 21 22 23 24 25 21 C 0.000000 22 H 1.095599 0.000000 23 H 1.105993 1.774644 0.000000 24 H 1.096075 1.769816 1.776312 0.000000 25 H 3.344217 3.527283 3.866495 4.140471 0.000000 26 H 2.561577 2.322381 2.953805 3.571805 1.756595 27 C 5.142907 5.865910 4.710772 5.846449 4.227299 28 C 5.766426 6.646385 5.227196 6.254956 5.454517 29 C 5.534023 6.540481 5.153458 5.783653 5.497182 30 C 4.450707 5.498549 4.231097 4.588162 4.713841 31 H 4.734417 5.813362 4.659482 4.626188 5.242297 32 H 6.499095 7.534288 6.126972 6.645532 6.491562 33 O 7.185125 8.048398 6.661419 7.677023 6.537385 34 C 7.931309 8.707465 7.294003 8.517574 7.280774 35 O 7.650330 8.339460 6.905164 8.307950 7.222760 36 C 9.362348 10.146929 8.768672 9.932408 8.465832 37 H 9.526137 10.282798 9.035063 10.133280 8.246863 38 H 9.745155 10.602997 9.162740 10.212760 9.014196 39 H 10.025558 10.758136 9.362003 10.640895 9.185647 40 H 5.734785 6.587924 5.014971 6.214972 5.934031 41 H 5.317642 5.914779 4.739880 6.124533 4.579555 42 O 6.194814 6.843871 5.924836 6.927582 4.486034 43 H 2.737539 3.723463 2.216480 3.124812 3.944290 44 H 2.542815 3.534064 2.985425 2.279159 3.739584 45 H 4.478471 5.310107 5.003979 4.417247 3.853069 46 H 3.827101 4.364728 4.609025 3.959391 2.614867 47 O 8.197028 8.555303 8.163428 9.052273 5.422959 48 H 10.797658 11.309989 10.780915 11.507050 8.072546 49 H 10.349046 10.917105 10.157260 11.082076 7.990466 50 H 10.676042 11.085179 10.557048 11.505973 7.995090 26 27 28 29 30 26 H 0.000000 27 C 4.742537 0.000000 28 C 5.955440 1.559107 0.000000 29 C 6.169709 2.586170 1.505782 0.000000 30 C 5.371118 2.985804 2.484636 1.335338 0.000000 31 H 5.959662 4.057223 3.477794 2.105569 1.089153 32 H 7.235939 3.509017 2.211111 1.087128 2.120865 33 O 7.181725 2.480626 1.442559 2.374939 3.617562 34 C 7.743633 3.075361 2.378799 3.607635 4.804861 35 O 7.417466 3.099667 2.686761 4.101394 5.140795 36 C 9.073495 4.377967 3.702023 4.696193 5.969525 37 H 9.013772 4.418030 4.010124 4.949138 6.156093 38 H 9.684784 4.942315 3.980089 4.676721 6.002961 39 H 9.663682 5.081539 4.504605 5.619041 6.876278 40 H 6.129245 2.142814 1.098447 2.137775 2.956700 41 H 4.748884 1.090169 2.169720 3.439260 3.848301 42 O 5.346329 1.462539 2.485155 3.388323 3.903315 43 H 3.902916 3.028100 3.167595 2.939235 2.128000 44 H 4.143613 4.786422 4.979215 4.140486 2.817099 45 H 5.080298 4.949485 5.181828 4.192629 3.118095 46 H 3.882921 5.269552 5.947278 5.305709 4.214545 47 O 6.471547 4.465261 5.612441 6.415142 6.770357 48 H 9.371813 6.575864 7.167028 7.735862 8.353516 49 H 9.091596 5.633543 6.067590 6.854678 7.673648 50 H 9.034071 6.366037 7.146901 8.018373 8.666369 31 32 33 34 35 31 H 0.000000 32 H 2.457656 0.000000 33 O 4.464617 2.495820 0.000000 34 C 5.709795 3.745633 1.354713 0.000000 35 O 6.123953 4.443139 2.264693 1.211877 0.000000 36 C 6.773182 4.568301 2.356504 1.509265 2.424215 37 H 6.953425 4.866446 2.668205 2.137660 3.082713 38 H 6.672540 4.298699 2.585327 2.153140 3.165925 39 H 7.717963 5.532981 3.283460 2.136986 2.582090 40 H 3.912709 2.754339 2.056326 2.509761 2.400954 41 H 4.936374 4.334825 2.953513 3.085379 2.696151 42 O 4.869091 4.094305 2.673662 3.179515 3.490968 43 H 2.799835 3.919039 4.605525 5.416355 5.267684 44 H 2.632896 4.887919 6.271143 7.350263 7.453803 45 H 2.791203 4.724903 6.125483 7.362663 7.782416 46 H 4.180396 6.051894 6.998662 8.088199 8.328614 47 O 7.607937 7.014895 5.469044 5.601887 5.864643 48 H 9.005002 7.926874 6.463465 6.595637 7.280056 49 H 8.435092 7.018462 5.187501 5.079101 5.742242 50 H 9.475080 8.357298 6.500616 6.328877 6.750081 36 37 38 39 40 36 C 0.000000 37 H 1.095355 0.000000 38 H 1.094277 1.764972 0.000000 39 H 1.090457 1.787366 1.792856 0.000000 40 H 3.955683 4.498646 4.240756 4.566756 0.000000 41 H 4.456562 4.598285 5.170066 4.949814 2.271212 42 O 4.090166 3.770338 4.746631 4.834387 3.309921 43 H 6.837528 7.117971 7.116293 7.543196 3.104295 44 H 8.615107 8.715678 8.763592 9.473006 5.259925 45 H 8.354141 8.202910 8.437931 9.338342 5.874875 46 H 9.170276 8.956097 9.437368 10.077568 6.573390 47 O 5.918755 5.135779 6.720188 6.415810 6.385861 48 H 6.191735 5.118726 6.709488 6.695769 8.076692 49 H 4.561709 3.495249 5.176307 4.971954 6.863294 50 H 6.016394 5.024185 6.771839 6.290876 7.898683 41 42 43 44 45 41 H 0.000000 42 O 2.039031 0.000000 43 H 3.386686 4.331383 0.000000 44 H 5.436517 5.679193 2.477665 0.000000 45 H 5.877782 5.281305 3.972139 2.301295 0.000000 46 H 6.015201 5.548201 4.276564 2.599870 1.754195 47 O 4.638887 3.139921 7.063868 7.950786 7.081986 48 H 6.970234 5.119144 9.292796 9.973720 8.592764 49 H 5.898374 4.256578 8.551391 9.623114 8.549088 50 H 6.479976 4.960828 9.244741 10.255397 9.212131 46 47 48 49 50 46 H 0.000000 47 O 6.847197 0.000000 48 H 8.786644 3.162746 0.000000 49 H 8.878786 3.087132 1.764609 0.000000 50 H 9.212436 2.587346 1.792654 1.786009 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.793033 -2.288624 -0.608355 2 6 0 -3.290368 -2.248407 -0.739565 3 8 0 -2.719208 -2.130681 0.505342 4 6 0 -1.332503 -2.003358 0.574127 5 6 0 -0.655490 -0.906541 0.054775 6 6 0 0.720284 -0.818891 0.190012 7 6 0 1.464507 -1.695465 0.959544 8 6 0 0.779574 -2.794756 1.506736 9 6 0 -0.591292 -2.953477 1.286605 10 1 0 -1.122277 -3.803502 1.704637 11 1 0 1.309214 -3.522437 2.116374 12 6 0 2.903416 -1.328007 1.268153 13 6 0 3.410106 -0.029462 0.573624 14 6 0 2.295022 1.056501 0.410799 15 6 0 1.209245 0.431283 -0.498795 16 6 0 1.839838 0.114502 -1.879010 17 1 0 1.098471 -0.369025 -2.527238 18 1 0 2.120596 1.061979 -2.360195 19 6 0 3.069272 -0.800879 -1.722788 20 7 0 4.041702 -0.346608 -0.719391 21 6 0 4.948878 0.685364 -1.204760 22 1 0 5.477308 0.308984 -2.087618 23 1 0 4.475871 1.644779 -1.485843 24 1 0 5.698098 0.899759 -0.433990 25 1 0 2.727947 -1.803767 -1.440298 26 1 0 3.589757 -0.907056 -2.680790 27 6 0 -0.136995 1.199925 -0.640298 28 6 0 -0.334738 2.293198 0.453532 29 6 0 0.460967 2.085276 1.714881 30 6 0 1.687841 1.558460 1.695607 31 1 0 2.268264 1.487042 2.614445 32 1 0 0.011977 2.461194 2.630819 33 8 0 -1.720841 2.411380 0.835275 34 6 0 -2.541219 3.024892 -0.051195 35 8 0 -2.164639 3.498669 -1.101134 36 6 0 -3.963936 3.023878 0.452546 37 1 0 -4.333471 1.993442 0.490589 38 1 0 -4.012356 3.427096 1.468673 39 1 0 -4.588534 3.614078 -0.218749 40 1 0 -0.041520 3.245401 -0.008980 41 1 0 -0.262069 1.660283 -1.620551 42 8 0 -1.191995 0.190500 -0.556302 43 1 0 2.758649 1.909147 -0.109600 44 1 0 4.202736 0.386587 1.207689 45 1 0 2.989887 -1.196817 2.355640 46 1 0 3.598412 -2.133794 1.003245 47 8 0 -2.661836 -2.307024 -1.765040 48 1 0 -5.094416 -3.054305 0.113014 49 1 0 -5.156466 -1.325309 -0.234211 50 1 0 -5.236115 -2.492738 -1.583504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2723496 0.1745790 0.1304866 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2686.2067468143 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000037 0.000159 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) = -1244.94182261 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004547 -0.000038532 -0.000009442 2 6 -0.000001183 0.000035989 -0.000012113 3 8 -0.000016249 0.000000190 0.000025314 4 6 0.000007472 -0.000015440 -0.000038516 5 6 -0.000016287 0.000008445 0.000008648 6 6 0.000020711 -0.000019302 0.000002210 7 6 -0.000023505 -0.000029286 0.000017859 8 6 0.000023563 0.000039809 0.000005944 9 6 0.000007514 0.000023604 -0.000003012 10 1 -0.000002027 0.000000660 -0.000000089 11 1 -0.000003446 -0.000000871 0.000001947 12 6 0.000004224 -0.000020147 0.000001858 13 6 0.000026781 0.000020988 0.000017730 14 6 -0.000011185 -0.000029008 -0.000002838 15 6 -0.000020102 0.000024926 0.000049599 16 6 0.000013855 -0.000032140 -0.000025556 17 1 -0.000001627 0.000000960 0.000002800 18 1 -0.000002448 0.000004659 -0.000003630 19 6 0.000010790 0.000006584 0.000010794 20 7 -0.000019702 0.000015499 -0.000007204 21 6 -0.000004890 -0.000037813 0.000019627 22 1 0.000002996 0.000007211 0.000008679 23 1 -0.000015511 0.000010733 -0.000002607 24 1 0.000004188 -0.000009843 -0.000016433 25 1 -0.000002359 -0.000006351 -0.000007017 26 1 -0.000000852 -0.000003698 -0.000000961 27 6 -0.000006895 0.000008430 -0.000061626 28 6 0.000005119 -0.000019432 -0.000058260 29 6 -0.000000523 0.000015667 0.000033770 30 6 0.000023792 0.000015833 -0.000007862 31 1 -0.000003602 -0.000002252 -0.000002458 32 1 -0.000002969 -0.000001534 -0.000008992 33 8 -0.000026562 0.000005208 0.000037048 34 6 -0.000014058 -0.000016026 -0.000004979 35 8 0.000020220 0.000023217 0.000021233 36 6 0.000005596 0.000001080 -0.000024824 37 1 0.000007835 0.000001099 -0.000000485 38 1 0.000002193 0.000002608 -0.000001405 39 1 0.000002753 0.000006193 -0.000002213 40 1 -0.000007577 0.000003705 -0.000002365 41 1 -0.000006576 0.000001036 0.000008700 42 8 0.000023326 -0.000046975 0.000016580 43 1 -0.000003526 0.000010565 -0.000002205 44 1 0.000002464 0.000005931 -0.000001202 45 1 -0.000009057 -0.000006355 0.000001795 46 1 -0.000001802 0.000001557 0.000006446 47 8 0.000005588 0.000002449 0.000001196 48 1 -0.000006960 0.000010331 0.000006633 49 1 0.000014246 0.000017337 0.000000340 50 1 0.000000797 0.000002502 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061626 RMS 0.000016879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045401 RMS 0.000008807 Search for a local minimum. Step number 25 out of a maximum of 300 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= -5.37D-07 DEPred=-4.17D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.91D-02 DXMaxT set to 1.17D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 -1 1 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00054 0.00103 0.00467 0.00540 0.00627 Eigenvalues --- 0.00660 0.00847 0.01050 0.01242 0.01299 Eigenvalues --- 0.01453 0.01770 0.01842 0.02076 0.02139 Eigenvalues --- 0.02290 0.02388 0.02444 0.02467 0.02670 Eigenvalues --- 0.02777 0.02787 0.02820 0.02830 0.03095 Eigenvalues --- 0.03411 0.03624 0.03788 0.04219 0.04255 Eigenvalues --- 0.04421 0.04599 0.04806 0.04923 0.04999 Eigenvalues --- 0.05340 0.05472 0.05607 0.05664 0.05867 Eigenvalues --- 0.06261 0.06610 0.06841 0.06862 0.07114 Eigenvalues --- 0.07210 0.07262 0.07354 0.07435 0.07645 Eigenvalues --- 0.07960 0.08004 0.08438 0.08582 0.09444 Eigenvalues --- 0.09635 0.09837 0.10449 0.11126 0.12299 Eigenvalues --- 0.14269 0.15235 0.15667 0.15845 0.15940 Eigenvalues --- 0.15989 0.15998 0.15999 0.16015 0.16017 Eigenvalues --- 0.16039 0.16053 0.16061 0.16220 0.16586 Eigenvalues --- 0.16868 0.17573 0.18035 0.20020 0.21761 Eigenvalues --- 0.22576 0.22790 0.23749 0.23825 0.24559 Eigenvalues --- 0.24777 0.24939 0.25064 0.25213 0.25795 Eigenvalues --- 0.25937 0.26477 0.26897 0.27442 0.27881 Eigenvalues --- 0.28320 0.29098 0.30025 0.30202 0.30471 Eigenvalues --- 0.30896 0.31456 0.31762 0.31824 0.31932 Eigenvalues --- 0.31956 0.31987 0.32029 0.32071 0.32109 Eigenvalues --- 0.32134 0.32144 0.32159 0.32169 0.32204 Eigenvalues --- 0.32224 0.32265 0.32281 0.32392 0.32659 Eigenvalues --- 0.32925 0.33327 0.33342 0.33426 0.33521 Eigenvalues --- 0.33951 0.34802 0.35873 0.37337 0.38777 Eigenvalues --- 0.43746 0.45897 0.47685 0.50126 0.51817 Eigenvalues --- 0.52535 0.53678 0.54328 0.55166 0.55729 Eigenvalues --- 0.55970 0.64368 0.99437 1.00216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.43476812D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.09774 -1.17357 -0.31238 0.44043 -0.05222 Iteration 1 RMS(Cart)= 0.00269759 RMS(Int)= 0.00001275 Iteration 2 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85144 0.00000 -0.00001 0.00001 0.00000 2.85144 R2 2.06791 0.00000 0.00010 0.00004 0.00014 2.06805 R3 2.07013 0.00000 -0.00008 -0.00004 -0.00012 2.07001 R4 2.06049 0.00000 -0.00001 -0.00002 -0.00002 2.06047 R5 2.59786 0.00000 0.00013 -0.00005 0.00008 2.59794 R6 2.27560 0.00000 -0.00002 0.00000 -0.00003 2.27557 R7 2.63472 0.00000 0.00004 -0.00004 0.00001 2.63473 R8 2.62603 0.00003 -0.00005 0.00002 -0.00004 2.62599 R9 2.64544 0.00003 0.00001 0.00001 0.00002 2.64547 R10 2.61761 0.00002 0.00003 0.00001 0.00004 2.61766 R11 2.58053 0.00002 0.00010 -0.00003 0.00007 2.58061 R12 2.61468 0.00001 -0.00001 0.00001 0.00000 2.61468 R13 2.85122 0.00000 0.00009 -0.00008 0.00001 2.85123 R14 2.65706 0.00005 0.00004 0.00001 0.00005 2.65712 R15 2.86636 0.00001 -0.00007 0.00005 -0.00002 2.86634 R16 2.64084 0.00002 -0.00002 0.00001 -0.00001 2.64083 R17 2.05424 0.00000 0.00001 -0.00001 0.00000 2.05424 R18 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R19 2.94296 -0.00002 0.00011 -0.00006 0.00005 2.94301 R20 2.07639 -0.00001 -0.00002 -0.00001 -0.00003 2.07636 R21 2.07224 0.00001 0.00004 -0.00001 0.00003 2.07226 R22 2.95743 0.00001 -0.00008 0.00003 -0.00005 2.95738 R23 2.78463 0.00001 0.00006 0.00001 0.00006 2.78469 R24 2.07302 0.00000 -0.00001 0.00001 0.00000 2.07302 R25 2.92583 0.00000 0.00002 0.00004 0.00005 2.92588 R26 2.84801 0.00001 0.00002 0.00001 0.00003 2.84805 R27 2.08108 -0.00001 0.00000 -0.00002 -0.00002 2.08106 R28 2.92938 -0.00001 -0.00003 -0.00005 -0.00008 2.92929 R29 2.94166 0.00003 0.00001 0.00008 0.00008 2.94174 R30 2.07321 0.00000 0.00000 -0.00001 0.00000 2.07321 R31 2.07705 -0.00001 -0.00001 0.00000 -0.00001 2.07704 R32 2.91155 0.00002 0.00005 -0.00002 0.00003 2.91158 R33 2.77654 0.00000 0.00007 -0.00001 0.00007 2.77661 R34 2.07189 0.00000 -0.00002 0.00003 0.00001 2.07190 R35 2.07005 0.00000 0.00001 -0.00001 0.00000 2.07005 R36 2.75377 0.00002 0.00001 0.00005 0.00006 2.75382 R37 2.07038 0.00000 0.00002 -0.00001 0.00001 2.07040 R38 2.09002 -0.00001 -0.00002 -0.00001 -0.00004 2.08999 R39 2.07128 -0.00001 0.00000 -0.00001 -0.00001 2.07127 R40 2.94629 -0.00001 -0.00005 -0.00004 -0.00009 2.94620 R41 2.06012 0.00000 0.00006 -0.00003 0.00002 2.06014 R42 2.76380 -0.00003 -0.00004 -0.00007 -0.00011 2.76369 R43 2.84552 0.00002 -0.00008 0.00007 -0.00001 2.84551 R44 2.72604 -0.00003 0.00023 -0.00008 0.00015 2.72620 R45 2.07576 0.00000 -0.00003 0.00001 -0.00002 2.07574 R46 2.52342 0.00000 0.00000 0.00001 0.00001 2.52343 R47 2.05437 0.00000 0.00000 -0.00001 -0.00001 2.05436 R48 2.05820 0.00000 -0.00001 0.00000 -0.00001 2.05819 R49 2.56004 -0.00001 -0.00008 0.00002 -0.00005 2.55998 R50 2.29012 -0.00002 -0.00002 0.00001 -0.00001 2.29010 R51 2.85210 0.00003 0.00016 -0.00006 0.00010 2.85220 R52 2.06992 0.00000 -0.00002 -0.00002 -0.00004 2.06988 R53 2.06788 0.00000 0.00003 0.00001 0.00004 2.06793 R54 2.06066 0.00000 0.00000 -0.00001 -0.00001 2.06065 A1 1.92863 -0.00001 -0.00053 -0.00018 -0.00071 1.92792 A2 1.91415 0.00001 0.00042 0.00018 0.00060 1.91475 A3 1.90911 0.00000 0.00007 -0.00001 0.00006 1.90917 A4 1.87421 0.00000 -0.00015 -0.00005 -0.00020 1.87401 A5 1.92480 0.00000 -0.00036 -0.00016 -0.00052 1.92428 A6 1.91267 0.00001 0.00057 0.00021 0.00078 1.91345 A7 1.91483 0.00000 -0.00011 -0.00002 -0.00012 1.91471 A8 2.20501 0.00000 0.00009 0.00006 0.00015 2.20516 A9 2.16335 0.00000 0.00001 -0.00004 -0.00003 2.16332 A10 2.05525 0.00004 0.00005 -0.00003 0.00002 2.05527 A11 2.13909 0.00002 -0.00014 0.00001 -0.00014 2.13896 A12 2.08259 -0.00001 0.00015 -0.00001 0.00014 2.08273 A13 2.05776 0.00000 -0.00001 0.00000 -0.00001 2.05775 A14 2.09132 0.00000 0.00011 -0.00003 0.00008 2.09140 A15 2.22675 0.00000 -0.00006 -0.00004 -0.00010 2.22665 A16 1.96391 -0.00001 -0.00007 0.00007 0.00001 1.96392 A17 2.15129 0.00000 -0.00013 0.00004 -0.00009 2.15120 A18 1.90682 0.00000 0.00003 0.00000 0.00003 1.90685 A19 2.21998 0.00000 0.00001 -0.00003 -0.00001 2.21996 A20 2.03727 0.00000 0.00002 -0.00001 0.00001 2.03728 A21 2.06001 0.00000 0.00008 0.00001 0.00009 2.06010 A22 2.18015 0.00000 -0.00008 -0.00001 -0.00009 2.18005 A23 2.10059 -0.00001 0.00005 -0.00002 0.00003 2.10062 A24 2.09933 0.00000 -0.00003 0.00000 -0.00004 2.09929 A25 2.08318 0.00000 -0.00002 0.00002 0.00000 2.08319 A26 2.12055 0.00000 -0.00006 0.00002 -0.00004 2.12051 A27 2.05815 0.00000 0.00008 -0.00003 0.00004 2.05819 A28 2.10357 0.00000 -0.00002 0.00001 -0.00001 2.10357 A29 2.00414 0.00000 -0.00001 0.00002 0.00001 2.00415 A30 1.88068 0.00000 0.00011 0.00002 0.00013 1.88081 A31 1.95419 0.00000 -0.00002 0.00000 -0.00002 1.95417 A32 1.89255 0.00000 0.00016 -0.00005 0.00010 1.89265 A33 1.87419 0.00000 -0.00015 -0.00001 -0.00016 1.87403 A34 1.85142 0.00000 -0.00008 0.00002 -0.00006 1.85135 A35 1.97487 0.00000 0.00009 -0.00006 0.00003 1.97490 A36 1.92978 0.00000 -0.00009 -0.00011 -0.00020 1.92958 A37 1.86873 0.00000 -0.00001 0.00003 0.00003 1.86876 A38 1.94276 0.00000 -0.00002 0.00005 0.00003 1.94280 A39 1.88787 0.00000 -0.00002 0.00008 0.00006 1.88793 A40 1.85367 0.00000 0.00005 0.00002 0.00007 1.85373 A41 1.85520 0.00000 0.00004 0.00003 0.00007 1.85526 A42 2.01471 0.00000 -0.00008 0.00004 -0.00004 2.01466 A43 1.86132 0.00000 0.00002 0.00000 0.00002 1.86133 A44 1.93136 0.00000 0.00003 -0.00009 -0.00006 1.93130 A45 1.90739 0.00000 -0.00007 0.00002 -0.00005 1.90734 A46 1.89082 0.00001 0.00007 0.00000 0.00006 1.89088 A47 1.86885 0.00000 -0.00009 -0.00005 -0.00014 1.86871 A48 1.94871 0.00001 0.00011 0.00003 0.00014 1.94885 A49 1.74200 0.00000 0.00003 -0.00002 0.00001 1.74201 A50 1.89687 0.00000 0.00001 0.00002 0.00003 1.89690 A51 2.04935 0.00000 -0.00013 0.00004 -0.00009 2.04925 A52 1.95171 -0.00001 0.00008 -0.00002 0.00006 1.95177 A53 1.91905 0.00000 -0.00001 0.00001 0.00000 1.91905 A54 1.89394 0.00000 0.00011 -0.00001 0.00010 1.89403 A55 1.93450 0.00000 -0.00002 -0.00003 -0.00005 1.93444 A56 1.86907 0.00000 -0.00003 0.00001 -0.00002 1.86905 A57 1.91483 0.00000 0.00000 -0.00004 -0.00004 1.91478 A58 1.93126 0.00000 -0.00004 0.00007 0.00003 1.93129 A59 1.99728 0.00000 0.00001 -0.00002 -0.00002 1.99727 A60 1.89775 -0.00001 0.00000 -0.00002 -0.00002 1.89773 A61 1.92630 0.00000 0.00010 -0.00008 0.00002 1.92632 A62 1.88904 0.00001 -0.00008 0.00012 0.00004 1.88908 A63 1.88888 0.00000 -0.00004 0.00002 -0.00002 1.88885 A64 1.85937 0.00000 0.00001 -0.00001 0.00000 1.85938 A65 1.96287 0.00000 -0.00009 -0.00002 -0.00011 1.96276 A66 1.98961 0.00002 0.00004 0.00006 0.00010 1.98971 A67 1.98614 -0.00001 -0.00014 0.00004 -0.00010 1.98604 A68 1.90221 0.00000 0.00002 -0.00004 -0.00002 1.90219 A69 2.01831 0.00000 -0.00002 0.00002 0.00000 2.01831 A70 1.90692 0.00000 -0.00004 0.00005 0.00001 1.90693 A71 1.87496 0.00000 0.00001 -0.00002 0.00000 1.87495 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0.00015 0.00021 -2.37981 D99 -0.37960 0.00000 0.00007 0.00021 0.00029 -0.37932 D100 -0.27003 0.00000 0.00033 0.00022 0.00055 -0.26948 D101 1.89293 0.00000 0.00021 0.00021 0.00042 1.89335 D102 -2.38983 0.00001 0.00022 0.00027 0.00049 -2.38934 D103 -2.47994 0.00000 0.00035 0.00018 0.00054 -2.47941 D104 -0.31698 0.00000 0.00024 0.00016 0.00040 -0.31657 D105 1.68345 0.00001 0.00025 0.00023 0.00047 1.68392 D106 -0.86924 0.00000 -0.00006 -0.00019 -0.00025 -0.86949 D107 1.24489 0.00000 -0.00015 -0.00008 -0.00023 1.24467 D108 -3.00469 0.00000 -0.00008 -0.00014 -0.00022 -3.00491 D109 -2.99186 0.00000 -0.00003 -0.00015 -0.00018 -2.99204 D110 -0.87773 0.00000 -0.00012 -0.00004 -0.00016 -0.87788 D111 1.15587 0.00000 -0.00005 -0.00010 -0.00016 1.15572 D112 1.23277 0.00000 0.00004 -0.00018 -0.00015 1.23263 D113 -2.93628 0.00000 -0.00006 -0.00006 -0.00012 -2.93640 D114 -0.90268 0.00000 0.00001 -0.00013 -0.00012 -0.90280 D115 0.87548 0.00000 0.00011 0.00011 0.00022 0.87570 D116 -1.42056 -0.00001 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D134 -0.46124 0.00000 -0.00042 -0.00037 -0.00079 -0.46203 D135 -2.49406 0.00000 -0.00016 -0.00047 -0.00063 -2.49469 D136 0.35679 -0.00001 0.00023 -0.00030 -0.00007 0.35672 D137 -1.79040 0.00000 0.00021 -0.00027 -0.00006 -1.79046 D138 2.44875 -0.00001 0.00023 -0.00029 -0.00006 2.44870 D139 0.61783 0.00000 0.00040 0.00021 0.00061 0.61844 D140 -2.60605 0.00000 0.00050 0.00022 0.00072 -2.60533 D141 2.79247 0.00000 0.00026 0.00027 0.00054 2.79301 D142 -0.43141 0.00000 0.00036 0.00028 0.00064 -0.43076 D143 -1.46545 0.00001 0.00015 0.00039 0.00054 -1.46491 D144 1.59385 0.00001 0.00025 0.00040 0.00065 1.59450 D145 -1.29440 0.00000 -0.00066 0.00009 -0.00057 -1.29496 D146 2.77583 0.00000 -0.00060 0.00012 -0.00048 2.77535 D147 0.72672 0.00000 -0.00078 0.00010 -0.00068 0.72604 D148 -0.07605 0.00000 0.00005 0.00011 0.00016 -0.07590 D149 3.06335 0.00000 0.00013 0.00000 0.00013 3.06348 D150 -3.13061 0.00000 -0.00006 0.00010 0.00004 -3.13056 D151 0.00880 0.00000 0.00003 -0.00001 0.00002 0.00881 D152 -0.03809 0.00001 0.00084 -0.00005 0.00078 -0.03730 D153 3.09938 0.00001 0.00105 0.00000 0.00105 3.10043 D154 -1.15015 0.00000 0.00316 0.00101 0.00417 -1.14598 D155 0.91015 0.00000 0.00308 0.00105 0.00414 0.91429 D156 3.03498 0.00000 0.00286 0.00091 0.00377 3.03876 D157 1.98722 0.00000 0.00337 0.00107 0.00444 1.99166 D158 -2.23566 0.00000 0.00330 0.00111 0.00441 -2.23125 D159 -0.11083 0.00000 0.00308 0.00096 0.00404 -0.10679 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.021697 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-2.858104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198205 -0.097383 -0.242773 2 6 0 0.039783 -0.191095 1.254877 3 8 0 1.264821 -0.042299 1.860791 4 6 0 1.323516 -0.173296 3.247623 5 6 0 1.040959 -1.368129 3.898442 6 6 0 1.156122 -1.445991 5.276653 7 6 0 1.694067 -0.433711 6.051466 8 6 0 2.003361 0.769862 5.393573 9 6 0 1.789513 0.898290 4.018550 10 1 0 2.023806 1.827838 3.508364 11 1 0 2.423781 1.605160 5.947848 12 6 0 2.038393 -0.747175 7.495028 13 6 0 1.635300 -2.175106 7.968246 14 6 0 1.745026 -3.251820 6.837844 15 6 0 0.747911 -2.825000 5.732925 16 6 0 -0.683854 -2.830640 6.326957 17 1 0 -1.403620 -2.489905 5.572332 18 1 0 -0.951040 -3.865299 6.584172 19 6 0 -0.765181 -1.923379 7.569596 20 7 0 0.288362 -2.161187 8.565781 21 6 0 0.019496 -3.289581 9.447848 22 1 0 -0.937272 -3.125015 9.955652 23 1 0 -0.032062 -4.279218 8.956789 24 1 0 0.799814 -3.342111 10.215778 25 1 0 -0.702263 -0.877501 7.246671 26 1 0 -1.736066 -2.039299 8.063452 27 6 0 0.814355 -3.584020 4.375427 28 6 0 2.127046 -4.406328 4.198454 29 6 0 3.290658 -3.937941 5.031513 30 6 0 3.124129 -3.447949 6.262494 31 1 0 3.989296 -3.184654 6.869459 32 1 0 4.278138 -4.095222 4.604922 33 8 0 2.560723 -4.416058 2.822576 34 6 0 1.853100 -5.197478 1.971798 35 8 0 0.924165 -5.896470 2.314026 36 6 0 2.381259 -5.064556 0.564168 37 1 0 2.204768 -4.044545 0.206142 38 1 0 3.461545 -5.237591 0.541119 39 1 0 1.870459 -5.776114 -0.085335 40 1 0 1.878560 -5.441444 4.469292 41 1 0 -0.036660 -4.246842 4.217522 42 8 0 0.701041 -2.564020 3.333501 43 1 0 1.414143 -4.205715 7.277560 44 1 0 2.325091 -2.453920 8.774375 45 1 0 3.125237 -0.636105 7.612119 46 1 0 1.583394 -0.031280 8.190003 47 8 0 -0.989542 -0.369194 1.853894 48 1 0 0.730093 0.819596 -0.514580 49 1 0 0.795419 -0.941384 -0.604573 50 1 0 -0.785499 -0.116545 -0.712699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508918 0.000000 3 O 2.359171 1.374769 0.000000 4 C 3.668099 2.370511 1.394241 0.000000 5 C 4.413014 3.062058 2.441303 1.389615 0.000000 6 C 5.761980 4.358401 3.694628 2.400986 1.385204 7 C 6.478284 5.079644 4.230746 2.840186 2.436226 8 C 5.981563 4.680586 3.699404 2.440663 2.780762 9 C 4.656447 3.447638 2.411625 1.399922 2.389857 10 H 4.594597 3.618100 2.605373 2.136102 3.366356 11 H 6.795265 5.561830 4.556462 3.415364 3.866874 12 C 7.980106 6.575953 5.730610 4.345209 3.783635 13 C 8.590868 7.179923 6.479747 5.136997 4.191391 14 C 7.904319 6.591313 5.941605 4.748122 3.561472 15 C 6.591740 5.243264 4.796253 3.679617 2.360864 16 C 7.170082 5.763406 5.614162 4.535781 3.318374 17 H 6.488871 5.099839 5.185257 4.267109 3.168005 18 H 7.881949 6.548502 6.468051 5.471475 4.173375 19 C 8.080562 6.597307 6.344275 5.109295 4.128900 20 N 9.047543 7.575775 7.099298 5.771140 4.793682 21 C 10.204421 8.759327 8.346203 7.060771 5.960811 22 H 10.698772 9.233960 8.937512 7.669515 6.609829 23 H 10.108052 8.719941 8.365798 7.161757 5.934028 24 H 10.966835 9.529128 8.995042 7.672733 6.622951 25 H 7.583614 6.076462 5.794367 4.537849 3.806597 26 H 8.746760 7.275039 7.174004 6.002934 5.050707 27 C 5.819282 4.674370 4.366932 3.628253 2.277946 28 C 6.481661 5.548828 5.025220 4.412289 3.240408 29 C 7.220197 6.234583 5.416043 4.607002 3.598462 30 C 7.880724 6.722835 5.867748 4.801563 3.775445 31 H 8.630611 7.488897 6.510293 5.412241 4.562827 32 H 7.491910 6.665482 5.747740 5.094463 4.291325 33 O 5.799035 5.163635 4.661990 4.439862 3.571700 34 C 5.801204 5.372705 5.189822 5.210622 4.362962 35 O 6.379157 5.869857 5.881562 5.812555 4.798946 36 C 5.485406 5.450706 5.305725 5.678395 5.155323 37 H 4.450608 4.542695 4.431629 5.001378 4.706457 38 H 6.138861 6.138813 5.792943 6.127268 5.666003 39 H 5.921925 6.028264 6.085296 6.542118 5.999073 40 H 7.320255 6.424930 6.027579 5.436352 4.197539 41 H 6.096507 5.023165 4.992615 4.402789 3.090318 42 O 4.373428 3.223152 2.974188 2.471924 1.365598 43 H 8.655189 7.367411 6.833572 5.701667 4.428272 44 H 9.559596 8.178378 7.398495 6.062128 5.157777 45 H 8.399826 7.080437 6.073840 4.744389 4.321050 46 H 8.546041 7.106634 6.337234 4.951245 4.527570 47 O 2.425002 1.204181 2.277951 2.707599 3.049751 48 H 1.094365 2.151512 2.582864 3.936008 4.935336 49 H 1.095400 2.142772 2.665841 3.963364 4.529850 50 H 1.090354 2.134948 3.291227 4.487239 5.115177 6 7 8 9 10 6 C 0.000000 7 C 1.383629 0.000000 8 C 2.375181 1.406085 0.000000 9 C 2.734897 2.432300 1.397467 0.000000 10 H 3.820690 3.419166 2.161884 1.085929 0.000000 11 H 3.371496 2.167999 1.087059 2.150384 2.482064 12 C 2.487556 1.516804 2.592054 3.854270 4.745987 13 C 2.829469 2.590358 3.929026 5.006960 6.005417 14 C 2.458688 2.926213 4.280956 5.017351 6.079973 15 C 1.508803 2.591320 3.822872 4.229292 5.312766 16 C 2.530989 3.387576 4.588676 5.034999 6.080897 17 H 2.780192 3.748756 4.718640 4.908178 5.886435 18 H 3.464504 4.365336 5.624120 6.065049 7.121945 19 C 3.029339 3.251420 4.433221 5.205594 6.192228 20 N 3.476043 3.358862 4.647060 5.682531 6.670948 21 C 4.699959 4.742952 6.070580 7.081561 8.092138 22 H 5.393928 5.423074 6.680566 7.672778 8.652529 23 H 4.793992 5.119409 6.506356 7.383152 8.438487 24 H 5.302564 5.157516 6.450621 7.574044 8.556630 25 H 2.767264 2.714381 3.669902 4.447825 5.359594 26 H 4.059928 4.288568 5.385439 6.117219 7.059760 27 C 2.345247 3.675248 4.626732 4.601022 5.612733 28 C 3.296786 4.404861 5.313807 5.318389 6.273093 29 C 3.290312 3.983596 4.894040 5.164171 6.096647 30 C 2.975360 3.342939 4.449839 5.070136 6.052261 31 H 3.686035 3.674898 4.664802 5.444002 6.347061 32 H 4.149292 4.709200 5.428224 5.610013 6.431724 33 O 4.100817 5.199607 5.815019 5.501583 6.304349 34 C 5.047920 6.273950 6.880426 6.430523 7.193416 35 O 5.351422 6.663552 7.422145 7.058540 7.893071 36 C 6.066505 7.213001 7.583296 6.916534 7.503409 37 H 5.793292 6.889612 7.080150 6.256078 6.739607 38 H 6.489722 7.520981 7.858886 7.248259 7.796917 39 H 6.929008 8.138347 8.537323 7.835565 8.411793 40 H 4.139733 5.254968 6.280938 6.356361 7.333957 41 H 3.223237 4.571513 5.541850 5.463230 6.453693 42 O 2.287559 3.593278 4.129733 3.693461 4.590065 43 H 3.418520 3.976138 5.352845 6.067365 7.140188 44 H 3.823150 3.448720 4.682532 5.843119 6.793754 45 H 3.160337 2.127170 2.856098 4.129439 4.911717 46 H 3.266738 2.178885 2.939085 4.278739 5.056483 47 O 4.180747 4.982522 4.773284 3.743714 4.079766 48 H 6.233199 6.753739 6.044002 4.655946 4.344460 49 H 5.913844 6.735588 6.353364 5.074040 5.108206 50 H 6.435034 7.211295 6.771264 5.481359 5.430488 11 12 13 14 15 11 H 0.000000 12 C 2.841791 0.000000 13 C 4.358225 1.557371 0.000000 14 C 4.984282 2.605994 1.564980 0.000000 15 C 4.741419 3.014583 2.491281 1.548309 0.000000 16 C 5.429314 3.621581 2.915824 2.517510 1.550115 17 H 5.617791 4.310606 3.882594 3.477932 2.183384 18 H 6.459121 4.414642 3.385494 2.776595 2.166397 19 C 5.024952 3.041225 2.446344 2.932808 2.544745 20 N 5.059541 2.491696 1.473595 2.509406 2.945658 21 C 6.479899 3.788572 2.458068 3.129058 3.814063 22 H 7.052215 4.534686 3.386774 4.114794 4.556454 23 H 7.050589 4.347282 2.860875 2.950173 3.621658 24 H 6.732606 3.958566 2.666709 3.508849 4.512878 25 H 4.197940 2.754971 2.769233 3.434204 2.861326 26 H 5.921334 4.029793 3.375443 3.884627 3.495543 27 C 5.656002 4.390658 3.945547 2.653301 1.556704 28 C 6.267888 4.925917 4.408117 2.906063 2.599464 29 C 5.684815 4.221145 3.804234 2.474382 2.862897 30 C 5.111106 3.161035 2.597370 1.507122 2.512951 31 H 5.122746 3.184127 2.787081 2.245497 3.453641 32 H 6.143000 4.957679 4.688644 3.480505 3.917698 33 O 6.785363 5.963669 5.688251 4.259482 3.779932 34 C 7.900034 7.095463 6.718598 5.241723 4.582158 35 O 8.469236 7.389149 6.806208 5.304046 4.599333 36 C 8.571519 8.172769 7.982841 6.561235 5.865107 37 H 8.058184 8.001762 8.004334 6.694718 5.844233 38 H 8.782535 8.399170 8.238702 6.821911 6.335555 39 H 9.549275 9.098370 8.825119 7.370087 6.619768 40 H 7.220666 5.587198 4.792788 3.228362 3.117838 41 H 6.579797 5.224516 4.599508 3.321229 2.221178 42 O 5.213895 4.733682 4.743939 3.720671 2.414031 43 H 6.045972 3.521147 2.156230 1.101249 2.176266 44 H 4.947235 2.152186 1.096993 2.173310 3.446102 45 H 2.878387 1.098762 2.171466 3.057197 3.738223 46 H 2.900250 1.096594 2.155889 3.496618 3.813153 47 O 5.684127 6.413553 6.894665 6.373943 4.908830 48 H 6.726713 8.265607 9.041348 8.465498 7.232891 49 H 7.216000 8.196721 8.701764 7.850442 6.611667 50 H 7.591221 8.702807 9.244282 8.558283 7.157734 16 17 18 19 20 16 C 0.000000 17 H 1.097097 0.000000 18 H 1.099120 1.766453 0.000000 19 C 1.540743 2.172008 2.185556 0.000000 20 N 2.530949 3.454214 2.892557 1.469316 0.000000 21 C 3.231917 4.205279 3.077992 2.451542 1.457260 22 H 3.649425 4.453576 3.451824 2.677089 2.088753 23 H 3.072333 4.066616 2.577822 2.830503 2.177525 24 H 4.193543 5.209891 4.065437 3.385895 2.092523 25 H 2.158927 2.427995 3.070461 1.096403 2.090272 26 H 2.179171 2.553281 2.477662 1.095421 2.089378 27 C 2.573069 2.747560 2.841529 3.931333 4.456477 28 C 3.861926 4.245682 3.931790 5.088675 5.243563 29 C 4.324469 4.942220 4.517524 5.191354 4.966053 30 C 3.858233 4.679176 4.109095 4.377164 3.873301 31 H 4.717835 5.590059 4.995156 4.968507 4.197845 32 H 5.402401 5.982917 5.595944 6.240293 5.945351 33 O 5.032049 5.194925 5.175463 6.309461 6.575140 34 C 5.568255 5.558869 5.559846 6.993602 7.426175 35 O 5.299873 5.257359 5.086864 6.801497 7.310336 36 C 6.898915 6.784972 6.984474 8.297174 8.765590 37 H 6.876197 6.650817 7.118323 8.218297 8.780844 38 H 7.513566 7.518824 7.607403 8.845830 9.161252 39 H 7.504520 7.316280 7.489618 8.965943 9.508550 40 H 4.102826 4.549834 3.868279 5.383125 5.483615 41 H 2.621871 2.605939 2.565677 4.143142 4.833524 42 O 3.309048 3.073672 3.871635 4.528215 5.263965 43 H 2.682549 3.713704 2.488124 3.169195 2.665894 44 H 3.896861 4.915045 4.185931 3.358981 2.068205 45 H 4.580044 5.301685 5.300981 4.098078 3.359048 46 H 4.055585 4.671112 4.868444 3.079082 2.520876 47 O 5.114729 4.300658 5.882155 5.927485 7.063547 48 H 7.882265 7.249554 8.669874 8.666814 9.567295 49 H 7.335097 6.737050 7.954712 8.379548 9.265010 50 H 7.545423 6.746594 8.205174 8.477115 9.561586 21 22 23 24 25 21 C 0.000000 22 H 1.095606 0.000000 23 H 1.105974 1.774632 0.000000 24 H 1.096070 1.769820 1.776300 0.000000 25 H 3.344286 3.527765 3.865922 4.140788 0.000000 26 H 2.561593 2.323203 2.952782 3.572186 1.756603 27 C 5.142758 5.866668 4.710478 5.845377 4.227224 28 C 5.765850 6.646588 5.226821 6.253182 5.454286 29 C 5.533976 6.540901 5.154098 5.782380 5.496966 30 C 4.450877 5.498971 4.232231 4.587167 4.713500 31 H 4.734809 5.813710 4.661152 4.625521 5.241753 32 H 6.499155 7.534727 6.127840 6.644367 6.491298 33 O 7.184777 8.048822 6.661069 7.675520 6.537667 34 C 7.930542 8.707652 7.292951 8.515574 7.281234 35 O 7.648903 8.339086 6.903345 8.305293 7.222624 36 C 9.362063 10.147632 8.767951 9.930829 8.467313 37 H 9.526517 10.284498 9.035060 10.132133 8.249246 38 H 9.745372 10.604056 9.162275 10.211596 9.017323 39 H 10.024494 10.757931 9.360571 10.638777 9.185511 40 H 5.733468 6.587480 5.013868 6.212326 5.933301 41 H 5.317501 5.915719 4.739380 6.123504 4.579436 42 O 6.194852 6.844828 5.924586 6.926826 4.486258 43 H 2.737607 3.724143 2.217369 3.123513 3.944254 44 H 2.543160 3.533950 2.986831 2.278815 3.739499 45 H 4.478444 5.309501 5.004893 4.416911 3.852478 46 H 3.826810 4.363768 4.608974 3.959717 2.613463 47 O 8.198473 8.557789 8.164323 9.053238 5.424293 48 H 10.800012 11.312198 10.783581 11.509355 8.072720 49 H 10.352162 10.921942 10.160980 11.083478 7.993070 50 H 10.674872 11.085470 10.554361 11.504308 7.996097 26 27 28 29 30 26 H 0.000000 27 C 4.742609 0.000000 28 C 5.955222 1.559059 0.000000 29 C 6.169720 2.586075 1.505778 0.000000 30 C 5.371149 2.985732 2.484537 1.335342 0.000000 31 H 5.959633 4.057085 3.477748 2.105607 1.089149 32 H 7.235944 3.508815 2.211153 1.087122 2.120906 33 O 7.181794 2.480612 1.442641 2.375038 3.617693 34 C 7.743672 3.075657 2.378857 3.607612 4.804835 35 O 7.416906 3.099815 2.686729 4.101323 5.140573 36 C 9.074348 4.378683 3.702151 4.696109 5.969606 37 H 9.016014 4.419080 4.009424 4.947194 6.154718 38 H 9.686575 4.944070 3.980953 4.677813 6.004232 39 H 9.662998 5.081242 4.504775 5.619428 6.876552 40 H 6.128466 2.142747 1.098437 2.137903 2.956524 41 H 4.748937 1.090181 2.169660 3.439338 3.848471 42 O 5.346705 1.462481 2.485102 3.387775 3.902779 43 H 3.903178 3.027974 3.166918 2.939002 2.128055 44 H 4.143709 4.786460 4.978973 4.140490 2.817109 45 H 5.079855 4.950410 5.183057 4.193926 3.118967 46 H 3.881619 5.269191 5.947189 5.305922 4.214591 47 O 6.473419 4.466238 5.613246 6.415086 6.770286 48 H 9.372185 6.581117 7.174569 7.742726 8.358952 49 H 9.096619 5.637755 6.070266 6.853542 7.672181 50 H 9.034456 6.361756 7.141749 8.013370 8.662376 31 32 33 34 35 31 H 0.000000 32 H 2.457781 0.000000 33 O 4.464800 2.495838 0.000000 34 C 5.709805 3.745546 1.354684 0.000000 35 O 6.123801 4.443178 2.264633 1.211870 0.000000 36 C 6.773220 4.567872 2.356515 1.509318 2.424295 37 H 6.951528 4.863198 2.666543 2.137865 3.084274 38 H 6.673901 4.299573 2.586782 2.153032 3.164746 39 H 7.718438 5.533609 3.283620 2.137034 2.582032 40 H 3.912685 2.754756 2.056316 2.509511 2.400644 41 H 4.936531 4.334807 2.953119 3.085155 2.695877 42 O 4.868347 4.093496 2.673856 3.180657 3.492039 43 H 2.800093 3.918886 4.604973 5.415477 5.266441 44 H 2.632918 4.888006 6.271318 7.350166 7.453177 45 H 2.791638 4.726299 6.127516 7.364623 7.783697 46 H 4.180427 6.052278 6.999337 8.088783 8.328393 47 O 7.607334 7.014263 5.469903 5.604181 5.867263 48 H 9.010020 7.934315 6.473012 6.606693 7.290008 49 H 8.431741 7.015330 5.189895 5.086326 5.752188 50 H 9.471066 8.351490 6.494704 6.323339 6.744743 36 37 38 39 40 36 C 0.000000 37 H 1.095332 0.000000 38 H 1.094300 1.764952 0.000000 39 H 1.090451 1.787470 1.792765 0.000000 40 H 3.955344 4.498020 4.240040 4.566913 0.000000 41 H 4.456678 4.599576 5.170586 4.948772 2.271240 42 O 4.092067 3.772735 4.750343 4.834617 3.310006 43 H 6.836853 7.117304 7.115916 7.542320 3.103076 44 H 8.615456 8.715457 8.765093 9.473021 5.259128 45 H 8.356931 8.204464 8.443093 9.340501 5.875614 46 H 9.171903 8.957368 9.441321 10.078032 6.572722 47 O 5.922171 5.140712 6.725834 6.416775 6.387021 48 H 6.205907 5.133612 6.727915 6.707315 8.084465 49 H 4.569616 3.503304 5.184422 4.979953 6.867885 50 H 6.011785 5.021470 6.770123 6.283186 7.893339 41 42 43 44 45 41 H 0.000000 42 O 2.039016 0.000000 43 H 3.386792 4.331198 0.000000 44 H 5.436668 5.679153 2.477714 0.000000 45 H 5.878632 5.282060 3.972642 2.301201 0.000000 46 H 6.014661 5.547876 4.276342 2.600152 1.754151 47 O 4.640137 3.140791 7.064895 7.951474 7.082359 48 H 6.974918 5.124200 9.297264 9.977205 8.596454 49 H 5.905167 4.260314 8.553753 9.622491 8.546068 50 H 6.475121 4.956982 9.241428 10.253959 9.212297 46 47 48 49 50 46 H 0.000000 47 O 6.846930 0.000000 48 H 8.787598 3.159119 0.000000 49 H 8.876584 3.091528 1.764487 0.000000 50 H 9.212873 2.587058 1.792381 1.786436 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.793599 -2.289976 -0.607830 2 6 0 -3.291018 -2.248617 -0.739638 3 8 0 -2.719601 -2.130127 0.505124 4 6 0 -1.332816 -2.003469 0.573629 5 6 0 -0.655570 -0.906838 0.054238 6 6 0 0.720270 -0.819485 0.189238 7 6 0 1.464322 -1.696250 0.958718 8 6 0 0.779170 -2.795447 1.505898 9 6 0 -0.591743 -2.953885 1.285878 10 1 0 -1.122862 -3.803809 1.703950 11 1 0 1.308711 -3.523231 2.115499 12 6 0 2.903360 -1.329290 1.267270 13 6 0 3.410001 -0.030039 0.573967 14 6 0 2.294760 1.055796 0.411597 15 6 0 1.209312 0.431092 -0.498791 16 6 0 1.840320 0.115295 -1.878993 17 1 0 1.099200 -0.367914 -2.527739 18 1 0 2.121147 1.063062 -2.359555 19 6 0 3.069759 -0.800137 -1.722940 20 7 0 4.041991 -0.346269 -0.719118 21 6 0 4.948943 0.686231 -1.203872 22 1 0 5.478671 0.309886 -2.085975 23 1 0 4.475519 1.645143 -1.485897 24 1 0 5.697111 0.901524 -0.432339 25 1 0 2.728372 -1.803164 -1.440993 26 1 0 3.590466 -0.905864 -2.680872 27 6 0 -0.136952 1.199816 -0.640085 28 6 0 -0.334565 2.292749 0.454041 29 6 0 0.460297 2.083685 1.715728 30 6 0 1.687068 1.556612 1.696631 31 1 0 2.267017 1.484163 2.615682 32 1 0 0.010828 2.458863 2.631725 33 8 0 -1.720897 2.411668 0.835031 34 6 0 -2.540222 3.026657 -0.051346 35 8 0 -2.162694 3.500432 -1.100937 36 6 0 -3.963059 3.027560 0.452216 37 1 0 -4.332896 1.997401 0.494013 38 1 0 -4.011329 3.434457 1.466906 39 1 0 -4.587447 3.615709 -0.221063 40 1 0 -0.040599 3.244942 -0.007994 41 1 0 -0.261933 1.660533 -1.620194 42 8 0 -1.192008 0.190503 -0.556446 43 1 0 2.758346 1.908911 -0.108049 44 1 0 4.202374 0.385651 1.208585 45 1 0 2.990382 -1.199484 2.354861 46 1 0 3.598196 -2.134804 1.001058 47 8 0 -2.662672 -2.307628 -1.765187 48 1 0 -5.093972 -3.064521 0.104553 49 1 0 -5.157028 -1.331564 -0.221480 50 1 0 -5.237461 -2.483146 -1.584838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2722444 0.1745847 0.1304607 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2686.1061505163 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 0.000031 0.000066 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1244.94182321 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003047 -0.000021619 -0.000006438 2 6 0.000031284 0.000005117 -0.000002822 3 8 -0.000030370 0.000032356 0.000024076 4 6 -0.000001037 -0.000013055 -0.000039139 5 6 -0.000024933 -0.000024641 0.000008200 6 6 0.000038915 -0.000021938 -0.000019419 7 6 -0.000024410 -0.000003052 0.000013295 8 6 0.000014823 0.000028595 0.000014222 9 6 0.000012429 0.000012726 -0.000009531 10 1 -0.000001439 -0.000000527 -0.000001403 11 1 -0.000006502 0.000000505 0.000001561 12 6 -0.000001085 -0.000021000 0.000012515 13 6 0.000003919 0.000034270 0.000010443 14 6 -0.000004710 -0.000023949 -0.000001653 15 6 -0.000010002 0.000027660 0.000038649 16 6 0.000003925 -0.000012563 -0.000016203 17 1 -0.000002571 0.000000455 0.000001549 18 1 0.000001496 0.000002595 -0.000003131 19 6 0.000011928 -0.000002987 0.000026239 20 7 -0.000015041 0.000002529 -0.000018888 21 6 -0.000004819 -0.000021479 0.000012026 22 1 0.000000265 0.000004824 0.000006265 23 1 -0.000009085 0.000002467 -0.000006823 24 1 0.000002083 -0.000004201 -0.000015910 25 1 -0.000002410 -0.000009441 -0.000001825 26 1 -0.000002350 -0.000005243 -0.000000718 27 6 -0.000023972 -0.000006056 -0.000044281 28 6 0.000008977 -0.000012225 -0.000110608 29 6 -0.000004686 0.000011272 0.000036930 30 6 0.000019942 -0.000002363 -0.000006565 31 1 -0.000001030 -0.000002220 -0.000003735 32 1 -0.000000206 0.000000573 -0.000009458 33 8 -0.000007305 0.000010494 0.000078306 34 6 -0.000011318 -0.000002446 -0.000024347 35 8 0.000006674 0.000003465 0.000012464 36 6 -0.000002208 0.000001601 -0.000002927 37 1 0.000004623 0.000001548 -0.000000261 38 1 0.000002714 0.000002890 -0.000001849 39 1 0.000002494 0.000003729 0.000000064 40 1 -0.000001351 0.000001084 0.000012324 41 1 -0.000002428 0.000004592 0.000009133 42 8 0.000035915 -0.000010820 0.000026736 43 1 -0.000001533 0.000003036 0.000003003 44 1 -0.000003360 0.000001199 -0.000001300 45 1 -0.000000640 -0.000008584 -0.000006512 46 1 0.000003948 0.000002540 0.000000040 47 8 -0.000007567 0.000004905 0.000001163 48 1 -0.000003887 0.000008004 0.000003806 49 1 0.000007892 0.000011453 0.000000771 50 1 0.000001053 0.000003925 0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110608 RMS 0.000017754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070709 RMS 0.000008066 Search for a local minimum. Step number 26 out of a maximum of 300 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= -5.96D-07 DEPred=-2.86D-07 R= 2.09D+00 Trust test= 2.09D+00 RLast= 3.33D-02 DXMaxT set to 1.17D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 -1 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00039 0.00098 0.00428 0.00519 0.00568 Eigenvalues --- 0.00657 0.00823 0.01042 0.01245 0.01286 Eigenvalues --- 0.01458 0.01769 0.01846 0.02083 0.02154 Eigenvalues --- 0.02310 0.02382 0.02473 0.02487 0.02673 Eigenvalues --- 0.02782 0.02796 0.02818 0.02833 0.03095 Eigenvalues --- 0.03415 0.03626 0.03779 0.04211 0.04260 Eigenvalues --- 0.04440 0.04602 0.04825 0.04924 0.05000 Eigenvalues --- 0.05325 0.05382 0.05629 0.05714 0.05864 Eigenvalues --- 0.06284 0.06625 0.06841 0.06865 0.07105 Eigenvalues --- 0.07175 0.07222 0.07357 0.07426 0.07642 Eigenvalues --- 0.07975 0.07997 0.08441 0.08629 0.09443 Eigenvalues --- 0.09637 0.09830 0.10454 0.11125 0.12328 Eigenvalues --- 0.14271 0.15200 0.15669 0.15837 0.15945 Eigenvalues --- 0.15989 0.15998 0.16000 0.16016 0.16020 Eigenvalues --- 0.16029 0.16045 0.16077 0.16204 0.16569 Eigenvalues --- 0.16847 0.17530 0.18083 0.19976 0.21748 Eigenvalues --- 0.22587 0.22791 0.23767 0.23817 0.24525 Eigenvalues --- 0.24772 0.24977 0.25129 0.25204 0.25792 Eigenvalues --- 0.25963 0.26479 0.27146 0.27442 0.27756 Eigenvalues --- 0.28305 0.29089 0.30033 0.30224 0.30506 Eigenvalues --- 0.30912 0.31378 0.31764 0.31823 0.31931 Eigenvalues --- 0.31953 0.31986 0.32029 0.32073 0.32109 Eigenvalues --- 0.32117 0.32147 0.32158 0.32168 0.32202 Eigenvalues --- 0.32224 0.32263 0.32275 0.32376 0.32570 Eigenvalues --- 0.32885 0.33327 0.33343 0.33430 0.33534 Eigenvalues --- 0.33985 0.35055 0.35701 0.37187 0.38556 Eigenvalues --- 0.43974 0.45905 0.47657 0.50057 0.51793 Eigenvalues --- 0.52782 0.53696 0.54381 0.55167 0.55711 Eigenvalues --- 0.55966 0.61743 0.99460 1.00187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.37915930D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.92173 -0.94580 -0.62512 0.79830 -0.14911 Iteration 1 RMS(Cart)= 0.00272612 RMS(Int)= 0.00001179 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85144 0.00000 0.00001 0.00000 0.00001 2.85145 R2 2.06805 0.00000 0.00009 0.00003 0.00012 2.06817 R3 2.07001 0.00000 -0.00009 -0.00002 -0.00010 2.06990 R4 2.06047 0.00000 -0.00002 0.00000 -0.00002 2.06045 R5 2.59794 -0.00002 0.00003 -0.00002 0.00001 2.59795 R6 2.27557 0.00001 -0.00002 0.00001 -0.00001 2.27556 R7 2.63473 -0.00001 -0.00002 -0.00002 -0.00003 2.63470 R8 2.62599 0.00004 0.00001 0.00004 0.00005 2.62604 R9 2.64547 0.00002 0.00005 -0.00002 0.00003 2.64550 R10 2.61766 0.00001 0.00004 -0.00002 0.00002 2.61768 R11 2.58061 0.00000 0.00006 -0.00006 0.00000 2.58061 R12 2.61468 0.00001 0.00001 -0.00001 0.00000 2.61468 R13 2.85123 0.00000 -0.00002 0.00003 0.00001 2.85123 R14 2.65712 0.00003 0.00008 -0.00002 0.00006 2.65718 R15 2.86634 0.00001 0.00001 -0.00001 -0.00001 2.86634 R16 2.64083 0.00002 0.00002 -0.00001 0.00001 2.64084 R17 2.05424 0.00000 -0.00001 0.00000 0.00000 2.05424 R18 2.05211 0.00000 0.00000 0.00001 0.00000 2.05211 R19 2.94301 -0.00001 -0.00001 0.00002 0.00001 2.94301 R20 2.07636 0.00000 -0.00004 0.00002 -0.00001 2.07634 R21 2.07226 0.00000 0.00002 -0.00001 0.00001 2.07227 R22 2.95738 0.00001 0.00000 -0.00001 -0.00002 2.95737 R23 2.78469 0.00001 0.00004 0.00000 0.00004 2.78473 R24 2.07302 0.00000 -0.00001 -0.00001 -0.00002 2.07300 R25 2.92588 0.00000 0.00003 0.00004 0.00007 2.92595 R26 2.84805 0.00001 0.00004 0.00002 0.00006 2.84811 R27 2.08106 0.00000 -0.00002 0.00002 -0.00001 2.08105 R28 2.92929 0.00000 -0.00006 0.00002 -0.00004 2.92925 R29 2.94174 0.00002 0.00015 0.00000 0.00015 2.94189 R30 2.07321 0.00000 0.00000 0.00001 0.00001 2.07322 R31 2.07704 0.00000 -0.00002 0.00000 -0.00002 2.07702 R32 2.91158 0.00001 0.00006 0.00001 0.00007 2.91165 R33 2.77661 -0.00002 0.00002 -0.00005 -0.00004 2.77657 R34 2.07190 -0.00001 0.00000 -0.00001 -0.00002 2.07189 R35 2.07005 0.00000 0.00000 0.00001 0.00001 2.07006 R36 2.75382 0.00001 0.00006 -0.00002 0.00004 2.75386 R37 2.07040 0.00000 0.00001 0.00001 0.00003 2.07042 R38 2.08999 0.00000 -0.00003 0.00001 -0.00002 2.08997 R39 2.07127 -0.00001 -0.00002 -0.00001 -0.00003 2.07124 R40 2.94620 0.00000 -0.00011 0.00003 -0.00008 2.94611 R41 2.06014 0.00000 0.00001 0.00000 0.00002 2.06016 R42 2.76369 -0.00002 -0.00013 0.00002 -0.00011 2.76358 R43 2.84551 0.00002 0.00004 0.00001 0.00005 2.84556 R44 2.72620 -0.00007 0.00002 -0.00013 -0.00010 2.72609 R45 2.07574 0.00000 -0.00001 0.00002 0.00000 2.07575 R46 2.52343 -0.00001 -0.00001 -0.00001 -0.00001 2.52342 R47 2.05436 0.00000 0.00000 0.00000 0.00001 2.05437 R48 2.05819 0.00000 -0.00002 0.00000 -0.00001 2.05818 R49 2.55998 0.00001 -0.00001 0.00003 0.00001 2.56000 R50 2.29010 0.00000 -0.00001 0.00000 -0.00001 2.29009 R51 2.85220 0.00000 0.00007 -0.00003 0.00005 2.85224 R52 2.06988 0.00000 -0.00003 0.00000 -0.00004 2.06984 R53 2.06793 0.00000 0.00003 0.00001 0.00004 2.06797 R54 2.06065 0.00000 -0.00002 0.00001 -0.00001 2.06065 A1 1.92792 -0.00001 -0.00046 -0.00014 -0.00060 1.92732 A2 1.91475 0.00001 0.00037 0.00014 0.00052 1.91527 A3 1.90917 0.00000 0.00005 -0.00001 0.00004 1.90921 A4 1.87401 0.00000 -0.00014 -0.00002 -0.00016 1.87386 A5 1.92428 0.00000 -0.00033 -0.00012 -0.00045 1.92383 A6 1.91345 0.00000 0.00052 0.00014 0.00066 1.91411 A7 1.91471 0.00000 -0.00007 -0.00003 -0.00009 1.91461 A8 2.20516 0.00000 0.00010 -0.00003 0.00007 2.20523 A9 2.16332 0.00000 -0.00004 0.00006 0.00002 2.16334 A10 2.05527 0.00004 0.00009 0.00010 0.00019 2.05546 A11 2.13896 0.00003 -0.00004 0.00012 0.00008 2.13903 A12 2.08273 -0.00003 0.00004 -0.00012 -0.00008 2.08265 A13 2.05775 0.00000 0.00000 0.00000 -0.00001 2.05775 A14 2.09140 -0.00001 0.00003 -0.00001 0.00002 2.09142 A15 2.22665 0.00001 -0.00007 0.00005 -0.00001 2.22664 A16 1.96392 0.00000 0.00003 -0.00005 -0.00002 1.96391 A17 2.15120 0.00000 -0.00003 -0.00001 -0.00004 2.15115 A18 1.90685 0.00000 0.00003 0.00004 0.00007 1.90692 A19 2.21996 0.00000 -0.00003 -0.00001 -0.00004 2.21992 A20 2.03728 0.00000 0.00002 0.00002 0.00004 2.03732 A21 2.06010 -0.00001 0.00004 -0.00004 0.00000 2.06010 A22 2.18005 0.00000 -0.00006 0.00000 -0.00006 2.18000 A23 2.10062 -0.00001 -0.00002 -0.00001 -0.00002 2.10060 A24 2.09929 0.00000 -0.00001 0.00001 0.00000 2.09930 A25 2.08319 0.00000 0.00002 0.00000 0.00002 2.08321 A26 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 A27 2.05819 -0.00001 0.00000 -0.00001 -0.00002 2.05817 A28 2.10357 0.00000 0.00000 0.00001 0.00001 2.10358 A29 2.00415 0.00001 0.00002 0.00001 0.00004 2.00418 A30 1.88081 0.00000 0.00004 -0.00009 -0.00005 1.88077 A31 1.95417 0.00000 0.00002 0.00000 0.00002 1.95419 A32 1.89265 0.00000 0.00000 0.00001 0.00001 1.89266 A33 1.87403 0.00000 -0.00007 0.00005 -0.00001 1.87402 A34 1.85135 0.00000 -0.00003 0.00001 -0.00002 1.85134 A35 1.97490 0.00000 0.00004 0.00003 0.00006 1.97496 A36 1.92958 0.00001 -0.00008 0.00010 0.00002 1.92960 A37 1.86876 0.00000 -0.00001 0.00000 -0.00001 1.86875 A38 1.94280 -0.00001 -0.00003 -0.00003 -0.00006 1.94274 A39 1.88793 0.00000 0.00005 -0.00007 -0.00002 1.88791 A40 1.85373 0.00000 0.00004 -0.00004 -0.00001 1.85373 A41 1.85526 0.00000 0.00003 -0.00007 -0.00004 1.85523 A42 2.01466 0.00000 0.00000 0.00006 0.00006 2.01472 A43 1.86133 0.00000 -0.00002 -0.00002 -0.00003 1.86130 A44 1.93130 0.00000 -0.00007 0.00002 -0.00005 1.93125 A45 1.90734 0.00000 -0.00003 0.00003 0.00000 1.90734 A46 1.89088 0.00000 0.00009 -0.00003 0.00006 1.89094 A47 1.86871 0.00000 -0.00009 0.00005 -0.00004 1.86867 A48 1.94885 0.00001 0.00014 0.00001 0.00015 1.94900 A49 1.74201 0.00000 -0.00001 0.00003 0.00002 1.74203 A50 1.89690 0.00000 0.00002 -0.00002 0.00000 1.89691 A51 2.04925 0.00000 -0.00005 -0.00004 -0.00008 2.04917 A52 1.95177 0.00000 -0.00001 -0.00003 -0.00003 1.95174 A53 1.91905 0.00000 0.00003 0.00000 0.00003 1.91908 A54 1.89403 0.00000 0.00003 -0.00003 0.00000 1.89403 A55 1.93444 0.00000 0.00000 0.00006 0.00006 1.93450 A56 1.86905 0.00000 -0.00002 -0.00001 -0.00003 1.86902 A57 1.91478 0.00000 -0.00006 0.00001 -0.00005 1.91473 A58 1.93129 0.00000 0.00002 -0.00004 -0.00002 1.93128 A59 1.99727 0.00000 -0.00001 0.00002 0.00001 1.99727 A60 1.89773 0.00000 -0.00004 -0.00001 -0.00005 1.89768 A61 1.92632 0.00000 -0.00002 0.00002 0.00000 1.92631 A62 1.88908 0.00000 0.00009 -0.00005 0.00003 1.88911 A63 1.88885 0.00000 -0.00003 0.00003 0.00000 1.88886 A64 1.85938 0.00000 0.00002 -0.00001 0.00001 1.85939 A65 1.96276 0.00001 -0.00007 0.00004 -0.00004 1.96273 A66 1.98971 0.00000 0.00005 0.00001 0.00006 1.98978 A67 1.98604 -0.00001 -0.00014 -0.00007 -0.00021 1.98583 A68 1.90219 0.00000 -0.00002 0.00002 0.00000 1.90219 A69 2.01831 -0.00001 -0.00005 0.00001 -0.00004 2.01826 A70 1.90693 -0.00001 0.00000 -0.00006 -0.00006 1.90687 A71 1.87495 0.00000 0.00003 0.00001 0.00004 1.87499 A72 1.87987 0.00001 0.00003 0.00001 0.00004 1.87991 A73 1.87694 0.00001 0.00002 0.00001 0.00003 1.87697 A74 1.97370 0.00000 -0.00007 -0.00002 -0.00009 1.97361 A75 1.97081 0.00000 -0.00006 -0.00007 -0.00013 1.97069 A76 1.85240 0.00000 0.00011 -0.00002 0.00009 1.85249 A77 1.89668 0.00000 0.00003 -0.00001 0.00002 1.89669 A78 1.93074 0.00000 -0.00008 0.00011 0.00004 1.93078 A79 1.83420 0.00001 0.00008 0.00002 0.00010 1.83430 A80 2.00842 -0.00001 -0.00008 -0.00006 -0.00014 2.00828 A81 1.94435 0.00000 -0.00008 0.00011 0.00003 1.94438 A82 1.85311 0.00000 -0.00004 0.00003 -0.00002 1.85309 A83 1.87280 0.00000 0.00004 0.00003 0.00007 1.87287 A84 1.90872 0.00000 0.00011 -0.00007 0.00004 1.90876 A85 1.87214 0.00000 0.00007 -0.00005 0.00002 1.87216 A86 2.12677 0.00001 -0.00005 -0.00006 -0.00010 2.12667 A87 2.02622 -0.00001 -0.00002 0.00003 0.00002 2.02623 A88 2.12716 0.00000 0.00007 0.00003 0.00010 2.12726 A89 2.11039 -0.00001 -0.00010 -0.00004 -0.00015 2.11024 A90 2.07450 0.00001 0.00005 0.00004 0.00009 2.07459 A91 2.09830 0.00000 0.00006 0.00000 0.00006 2.09835 A92 2.03289 -0.00002 -0.00001 0.00001 0.00000 2.03289 A93 2.16007 -0.00002 -0.00007 -0.00001 -0.00007 2.15999 A94 1.93064 0.00001 0.00000 0.00001 0.00001 1.93065 A95 2.19247 0.00001 0.00007 -0.00001 0.00006 2.19253 A96 1.90760 0.00000 0.00017 0.00004 0.00021 1.90781 A97 1.92962 0.00000 -0.00016 -0.00003 -0.00019 1.92943 A98 1.91146 0.00000 0.00000 0.00000 0.00000 1.91146 A99 1.87489 0.00000 -0.00003 0.00000 -0.00004 1.87486 A100 1.91505 0.00000 0.00013 0.00004 0.00017 1.91522 A101 1.92485 0.00000 -0.00010 -0.00004 -0.00015 1.92471 A102 1.87209 0.00001 0.00001 0.00013 0.00014 1.87223 D1 -0.92310 -0.00001 -0.00817 -0.00228 -0.01045 -0.93355 D2 2.21922 0.00000 -0.00849 -0.00254 -0.01103 2.20819 D3 1.13945 -0.00001 -0.00839 -0.00230 -0.01069 1.12876 D4 -2.00141 -0.00001 -0.00870 -0.00256 -0.01127 -2.01268 D5 -3.04426 0.00000 -0.00749 -0.00204 -0.00954 -3.05379 D6 0.09806 0.00000 -0.00781 -0.00231 -0.01011 0.08795 D7 -3.08229 0.00001 -0.00080 -0.00015 -0.00095 -3.08324 D8 0.05860 0.00000 -0.00049 0.00011 -0.00038 0.05821 D9 1.12971 -0.00002 0.00005 -0.00039 -0.00034 1.12937 D10 -2.10685 -0.00002 0.00003 -0.00046 -0.00044 -2.10729 D11 3.10753 0.00000 -0.00009 0.00000 -0.00010 3.10743 D12 0.02295 0.00000 0.00007 0.00004 0.00011 0.02306 D13 0.05962 0.00000 -0.00007 0.00007 0.00000 0.05962 D14 -3.02496 0.00000 0.00009 0.00011 0.00020 -3.02476 D15 -3.01989 0.00000 0.00018 -0.00001 0.00017 -3.01972 D16 0.07577 0.00000 0.00008 0.00001 0.00009 0.07586 D17 0.03114 0.00000 0.00015 -0.00007 0.00008 0.03122 D18 3.12680 0.00000 0.00005 -0.00005 0.00000 3.12680 D19 -0.13751 0.00000 -0.00004 -0.00004 -0.00008 -0.13759 D20 3.10628 -0.00001 0.00024 -0.00018 0.00006 3.10634 D21 2.95518 0.00000 -0.00018 -0.00007 -0.00026 2.95492 D22 -0.08422 -0.00001 0.00010 -0.00022 -0.00012 -0.08433 D23 2.91002 0.00001 0.00001 0.00033 0.00033 2.91036 D24 -0.17803 0.00001 0.00016 0.00037 0.00053 -0.17751 D25 0.11478 0.00000 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0.00062 -0.00020 0.00041 -0.98910 D44 1.03990 -0.00001 0.00062 -0.00025 0.00038 1.04028 D45 -0.05126 0.00000 -0.00012 0.00004 -0.00008 -0.05134 D46 3.13745 0.00000 -0.00002 0.00002 0.00000 3.13745 D47 3.07613 0.00000 -0.00009 0.00004 -0.00005 3.07607 D48 -0.01835 0.00000 0.00001 0.00001 0.00003 -0.01832 D49 0.58773 0.00000 -0.00051 0.00020 -0.00031 0.58742 D50 -1.60495 0.00000 -0.00044 0.00014 -0.00030 -1.60526 D51 2.66618 0.00000 -0.00044 0.00014 -0.00030 2.66588 D52 -1.51665 0.00000 -0.00059 0.00030 -0.00029 -1.51693 D53 2.57385 0.00000 -0.00051 0.00023 -0.00028 2.57357 D54 0.56180 0.00000 -0.00051 0.00023 -0.00028 0.56152 D55 2.77311 0.00000 -0.00052 0.00026 -0.00027 2.77284 D56 0.58042 0.00000 -0.00045 0.00019 -0.00026 0.58016 D57 -1.43163 0.00000 -0.00045 0.00019 -0.00026 -1.43189 D58 -1.08345 0.00000 0.00013 0.00001 0.00014 -1.08332 D59 1.06491 0.00000 0.00006 0.00002 0.00008 1.06499 D60 -3.11713 0.00000 0.00016 0.00001 0.00017 -3.11696 D61 1.10213 0.00000 0.00003 0.00014 0.00017 1.10230 D62 -3.03269 0.00000 -0.00004 0.00016 0.00012 -3.03258 D63 -0.93155 0.00000 0.00006 0.00015 0.00021 -0.93135 D64 3.13238 0.00000 0.00008 0.00004 0.00012 3.13250 D65 -1.00245 0.00000 0.00001 0.00005 0.00006 -1.00238 D66 1.09869 0.00000 0.00011 0.00004 0.00015 1.09885 D67 1.21311 0.00000 -0.00016 0.00002 -0.00013 1.21297 D68 -2.77594 -0.00001 -0.00038 -0.00003 -0.00041 -2.77635 D69 -0.99755 0.00000 -0.00012 -0.00007 -0.00019 -0.99774 D70 1.29659 -0.00001 -0.00035 -0.00012 -0.00047 1.29613 D71 -3.04863 0.00000 -0.00018 0.00005 -0.00013 -3.04876 D72 -0.75449 -0.00001 -0.00041 0.00000 -0.00041 -0.75490 D73 1.02818 0.00000 0.00018 -0.00003 0.00015 1.02833 D74 -1.07947 0.00000 0.00006 -0.00006 -0.00001 -1.07948 D75 2.96727 0.00000 0.00008 0.00002 0.00011 2.96738 D76 -1.17167 0.00000 0.00021 -0.00007 0.00014 -1.17153 D77 3.00386 0.00000 0.00008 -0.00011 -0.00002 3.00384 D78 0.76742 0.00000 0.00011 -0.00002 0.00009 0.76751 D79 3.03077 0.00000 0.00016 -0.00006 0.00009 3.03086 D80 0.92312 -0.00001 0.00004 -0.00010 -0.00006 0.92305 D81 -1.31332 0.00000 0.00006 -0.00001 0.00005 -1.31327 D82 -2.71837 0.00000 -0.00042 -0.00008 -0.00050 -2.71887 D83 0.42542 0.00000 -0.00033 -0.00022 -0.00055 0.42486 D84 -0.61080 0.00000 -0.00044 -0.00011 -0.00055 -0.61134 D85 2.53299 0.00000 -0.00035 -0.00025 -0.00060 2.53239 D86 1.47986 0.00000 -0.00047 -0.00007 -0.00054 1.47932 D87 -1.65954 0.00000 -0.00038 -0.00022 -0.00059 -1.66013 D88 1.04253 0.00000 -0.00010 -0.00009 -0.00019 1.04234 D89 3.08155 0.00000 -0.00009 -0.00012 -0.00020 3.08134 D90 -1.07752 -0.00001 -0.00005 -0.00014 -0.00019 -1.07771 D91 3.10002 0.00000 -0.00012 -0.00003 -0.00015 3.09987 D92 -1.14415 0.00000 -0.00010 -0.00006 -0.00016 -1.14431 D93 0.97997 0.00000 -0.00006 -0.00008 -0.00014 0.97983 D94 -0.89286 0.00000 -0.00017 -0.00011 -0.00028 -0.89314 D95 1.14616 0.00000 -0.00015 -0.00014 -0.00029 1.14587 D96 -3.01290 0.00000 -0.00011 -0.00017 -0.00028 -3.01318 D97 1.74054 0.00000 0.00032 0.00036 0.00068 1.74122 D98 -2.37981 0.00000 0.00025 0.00028 0.00053 -2.37928 D99 -0.37932 0.00001 0.00038 0.00025 0.00063 -0.37869 D100 -0.26948 0.00000 0.00045 0.00030 0.00075 -0.26873 D101 1.89335 0.00000 0.00039 0.00021 0.00060 1.89395 D102 -2.38934 0.00001 0.00051 0.00019 0.00070 -2.38864 D103 -2.47941 0.00000 0.00047 0.00038 0.00085 -2.47856 D104 -0.31657 0.00000 0.00040 0.00029 0.00070 -0.31588 D105 1.68392 0.00001 0.00053 0.00027 0.00080 1.68472 D106 -0.86949 0.00000 -0.00007 0.00020 0.00013 -0.86936 D107 1.24467 0.00000 0.00001 0.00014 0.00014 1.24481 D108 -3.00491 0.00000 -0.00001 0.00013 0.00012 -3.00479 D109 -2.99204 0.00000 -0.00007 0.00015 0.00008 -2.99196 D110 -0.87788 0.00000 0.00001 0.00009 0.00010 -0.87779 D111 1.15572 0.00000 -0.00001 0.00009 0.00008 1.15580 D112 1.23263 0.00000 -0.00002 0.00019 0.00016 1.23279 D113 -2.93640 0.00000 0.00005 0.00012 0.00017 -2.93623 D114 -0.90280 0.00000 0.00004 0.00012 0.00016 -0.90264 D115 0.87570 0.00000 0.00015 -0.00014 0.00001 0.87571 D116 -1.42028 0.00000 0.00027 -0.00012 0.00015 -1.42013 D117 -1.24322 0.00000 0.00014 -0.00010 0.00004 -1.24318 D118 2.74399 0.00000 0.00026 -0.00008 0.00018 2.74417 D119 3.03138 0.00000 0.00009 -0.00008 0.00001 3.03139 D120 0.73540 0.00000 0.00021 -0.00006 0.00015 0.73555 D121 3.00044 -0.00001 -0.00186 -0.00016 -0.00202 2.99842 D122 -1.16923 -0.00001 -0.00188 -0.00011 -0.00200 -1.17123 D123 0.95056 -0.00001 -0.00189 -0.00014 -0.00203 0.94852 D124 -1.00000 -0.00001 -0.00205 -0.00016 -0.00221 -1.00221 D125 1.11352 -0.00001 -0.00207 -0.00012 -0.00219 1.11133 D126 -3.04988 -0.00001 -0.00208 -0.00015 -0.00223 -3.05210 D127 -0.40052 0.00000 -0.00072 -0.00044 -0.00117 -0.40168 D128 -2.53711 0.00000 -0.00065 -0.00054 -0.00118 -2.53829 D129 1.71341 0.00000 -0.00067 -0.00055 -0.00121 1.71220 D130 -2.60347 0.00001 -0.00061 -0.00033 -0.00094 -2.60441 D131 1.54312 0.00001 -0.00054 -0.00042 -0.00096 1.54216 D132 -0.48954 0.00000 -0.00056 -0.00043 -0.00099 -0.49053 D133 1.67457 0.00000 -0.00068 -0.00041 -0.00109 1.67348 D134 -0.46203 0.00000 -0.00060 -0.00051 -0.00111 -0.46313 D135 -2.49469 -0.00001 -0.00062 -0.00052 -0.00114 -2.49583 D136 0.35672 -0.00001 -0.00035 -0.00037 -0.00072 0.35600 D137 -1.79046 0.00000 -0.00029 -0.00039 -0.00068 -1.79114 D138 2.44870 -0.00001 -0.00033 -0.00045 -0.00078 2.44792 D139 0.61844 0.00000 0.00048 0.00037 0.00084 0.61929 D140 -2.60533 0.00000 0.00061 0.00038 0.00099 -2.60434 D141 2.79301 0.00000 0.00034 0.00050 0.00084 2.79385 D142 -0.43076 0.00000 0.00047 0.00051 0.00098 -0.42978 D143 -1.46491 0.00001 0.00051 0.00042 0.00093 -1.46398 D144 1.59450 0.00001 0.00064 0.00043 0.00107 1.59557 D145 -1.29496 0.00000 -0.00075 0.00020 -0.00055 -1.29552 D146 2.77535 0.00000 -0.00061 0.00017 -0.00045 2.77490 D147 0.72604 0.00000 -0.00080 0.00026 -0.00054 0.72550 D148 -0.07590 0.00000 0.00016 -0.00008 0.00008 -0.07581 D149 3.06348 0.00000 0.00007 0.00007 0.00013 3.06361 D150 -3.13056 0.00000 0.00003 -0.00009 -0.00007 -3.13063 D151 0.00881 0.00000 -0.00007 0.00005 -0.00002 0.00880 D152 -0.03730 0.00000 0.00064 -0.00017 0.00047 -0.03683 D153 3.10043 0.00000 0.00086 -0.00013 0.00074 3.10116 D154 -1.14598 0.00000 0.00270 0.00062 0.00332 -1.14266 D155 0.91429 0.00000 0.00267 0.00063 0.00330 0.91758 D156 3.03876 0.00000 0.00244 0.00055 0.00299 3.04174 D157 1.99166 0.00000 0.00293 0.00067 0.00359 1.99526 D158 -2.23125 0.00000 0.00289 0.00067 0.00357 -2.22769 D159 -0.10679 0.00000 0.00266 0.00060 0.00326 -0.10353 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.021547 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-2.094097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199518 -0.094976 -0.243084 2 6 0 0.040408 -0.190452 1.254386 3 8 0 1.265045 -0.041096 1.860984 4 6 0 1.323341 -0.172313 3.247796 5 6 0 1.040888 -1.367298 3.898431 6 6 0 1.155776 -1.445324 5.276666 7 6 0 1.693450 -0.433048 6.051673 8 6 0 2.002647 0.770708 5.393999 9 6 0 1.788966 0.899288 4.018958 10 1 0 2.023170 1.828940 3.508916 11 1 0 2.422824 1.605997 5.948467 12 6 0 2.037847 -0.746688 7.495176 13 6 0 1.635442 -2.174920 7.968084 14 6 0 1.745297 -3.251329 6.837415 15 6 0 0.747844 -2.824479 5.732763 16 6 0 -0.683796 -2.830671 6.327034 17 1 0 -1.403797 -2.489793 5.572694 18 1 0 -0.950717 -3.865484 6.583863 19 6 0 -0.765196 -1.923926 7.570090 20 7 0 0.288620 -2.161752 8.565953 21 6 0 0.020167 -3.290788 9.447360 22 1 0 -0.935549 -3.125775 9.957027 23 1 0 -0.033226 -4.279845 8.955353 24 1 0 0.801811 -3.344839 10.213807 25 1 0 -0.702730 -0.877916 7.247530 26 1 0 -1.735948 -2.040394 8.064095 27 6 0 0.814251 -3.583331 4.375078 28 6 0 2.126632 -4.406107 4.198377 29 6 0 3.290541 -3.937153 5.030748 30 6 0 3.124349 -3.446939 6.261678 31 1 0 3.989627 -3.183071 6.868223 32 1 0 4.277857 -4.094098 4.603646 33 8 0 2.559861 -4.417162 2.822425 34 6 0 1.852168 -5.199664 1.972689 35 8 0 0.923239 -5.898150 2.315947 36 6 0 2.380495 -5.068877 0.564897 37 1 0 2.207405 -4.048461 0.206425 38 1 0 3.460225 -5.245492 0.541893 39 1 0 1.867462 -5.779160 -0.084234 40 1 0 1.877961 -5.440913 4.470229 41 1 0 -0.037000 -4.245840 4.217069 42 8 0 0.701543 -2.563241 3.333255 43 1 0 1.414720 -4.205397 7.276978 44 1 0 2.325532 -2.453675 8.773967 45 1 0 3.124625 -0.635097 7.612308 46 1 0 1.582491 -0.031170 8.190315 47 8 0 -0.989088 -0.369640 1.852778 48 1 0 0.721356 0.828191 -0.513674 49 1 0 0.806821 -0.931781 -0.604636 50 1 0 -0.783379 -0.124367 -0.714148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508923 0.000000 3 O 2.359101 1.374775 0.000000 4 C 3.668133 2.370639 1.394224 0.000000 5 C 4.413486 3.062173 2.441362 1.389639 0.000000 6 C 5.762422 4.358611 3.694682 2.401031 1.385214 7 C 6.478433 5.079898 4.230724 2.840192 2.436209 8 C 5.981420 4.680876 3.699361 2.440683 2.780786 9 C 4.656169 3.447876 2.411569 1.399938 2.389888 10 H 4.593982 3.618314 2.605277 2.136108 3.366384 11 H 6.794977 5.562152 4.556411 3.415388 3.866896 12 C 7.980279 6.576217 5.730550 4.345189 3.783604 13 C 8.591352 7.180250 6.479743 5.137019 4.191399 14 C 7.904775 6.591345 5.941473 4.748026 3.561375 15 C 6.592540 5.243512 4.796393 3.679707 2.360937 16 C 7.171521 5.764285 5.614740 4.536207 3.318750 17 H 6.490689 5.101028 5.186099 4.267687 3.168538 18 H 7.883335 6.549162 6.468472 5.471764 4.173604 19 C 8.082167 6.598640 6.345141 5.110025 4.129510 20 N 9.048681 7.576717 7.099802 5.771595 4.794040 21 C 10.205395 8.759984 8.346455 7.061001 5.960897 22 H 10.701232 9.236047 8.938890 7.670678 6.610985 23 H 10.108340 8.719716 8.365558 7.161585 5.933726 24 H 10.966810 9.528962 8.994384 7.672172 6.622068 25 H 7.585272 6.078046 5.795454 4.538801 3.807383 26 H 8.748708 7.276666 7.175077 6.003808 5.051399 27 C 5.820132 4.674311 4.367071 3.628358 2.278016 28 C 6.482761 5.548978 5.025839 4.412923 3.240859 29 C 7.220115 6.233944 5.415653 4.606823 3.598227 30 C 7.880496 6.722229 5.867101 4.801071 3.775003 31 H 8.629713 7.487808 6.509054 5.411214 4.561990 32 H 7.491102 6.664231 5.746829 5.093907 4.290773 33 O 5.800850 5.164443 4.663783 4.441697 3.573057 34 C 5.805062 5.375002 5.193074 5.213426 4.365053 35 O 6.383513 5.872319 5.884633 5.814949 4.800700 36 C 5.490827 5.454396 5.310617 5.682593 5.158361 37 H 4.456873 4.547344 4.436731 5.005600 4.709597 38 H 6.146236 6.144610 5.800393 6.133949 5.670973 39 H 5.925978 6.030231 6.088691 6.544862 6.000781 40 H 7.321989 6.425386 6.028420 5.436919 4.197854 41 H 6.097424 5.022913 4.992627 4.402686 3.090206 42 O 4.374307 3.223186 2.974278 2.471937 1.365598 43 H 8.655842 7.367505 6.833505 5.701616 4.428220 44 H 9.559843 8.178513 7.398276 6.061977 5.157652 45 H 8.399712 7.080486 6.073599 4.744235 4.320991 46 H 8.546280 7.107074 6.337294 4.951321 4.527564 47 O 2.425048 1.204177 2.277965 2.707829 3.049725 48 H 1.094427 2.151130 2.586554 3.938534 4.938517 49 H 1.095345 2.143110 2.661310 3.960406 4.530130 50 H 1.090345 2.134975 3.291547 4.487490 5.113581 6 7 8 9 10 6 C 0.000000 7 C 1.383630 0.000000 8 C 2.375238 1.406117 0.000000 9 C 2.734953 2.432319 1.397473 0.000000 10 H 3.820748 3.419198 2.161900 1.085931 0.000000 11 H 3.371541 2.168027 1.087057 2.150400 2.482103 12 C 2.487555 1.516799 2.592041 3.854254 4.745982 13 C 2.829509 2.590389 3.929056 5.006988 6.005448 14 C 2.458684 2.926224 4.280942 5.017293 6.079906 15 C 1.508808 2.591297 3.822912 4.229362 5.312839 16 C 2.531103 3.387583 4.588841 5.035312 6.081236 17 H 2.780282 3.748675 4.718756 4.908534 5.886828 18 H 3.464571 4.365371 5.624270 6.065283 7.122203 19 C 3.029684 3.251653 4.433664 5.206229 6.192909 20 N 3.476296 3.359102 4.647418 5.682972 6.671424 21 C 4.700003 4.743126 6.070890 7.081874 8.092512 22 H 5.394750 5.423486 6.681078 7.673642 8.653401 23 H 4.793847 5.119631 6.506620 7.383211 8.438584 24 H 5.301774 5.157218 6.450603 7.573852 8.556592 25 H 2.767725 2.714712 3.670505 4.448672 5.360489 26 H 4.060288 4.288843 5.385982 6.117997 7.060621 27 C 2.345330 3.675357 4.626893 4.601170 5.612878 28 C 3.297196 4.405400 5.314536 5.319156 6.273904 29 C 3.290427 3.983936 4.894341 5.164263 6.096723 30 C 2.975229 3.342919 4.449676 5.069786 6.051875 31 H 3.685584 3.674481 4.664096 5.443058 6.346034 32 H 4.149258 4.709483 5.428404 5.609843 6.431518 33 O 4.102021 5.201142 5.816999 5.503691 6.306592 34 C 5.049386 6.275662 6.882830 6.433384 7.196563 35 O 5.352345 6.664550 7.423826 7.060800 7.895629 36 C 6.068842 7.215793 7.587078 6.920942 7.508317 37 H 5.795653 6.892190 7.083589 6.260249 6.744200 38 H 6.493831 7.525875 7.865248 7.255440 7.804867 39 H 6.930215 8.140058 8.539910 7.838623 8.415353 40 H 4.139640 5.254876 6.281172 6.356864 7.334574 41 H 3.223097 4.571391 5.541757 5.463126 6.453583 42 O 2.287556 3.593244 4.129740 3.693479 4.590078 43 H 3.418523 3.976139 5.352839 6.067336 7.140148 44 H 3.823115 3.448673 4.682423 5.842976 6.793598 45 H 3.160389 2.127126 2.855874 4.129224 4.911467 46 H 3.266690 2.178900 2.939205 4.278855 5.056649 47 O 4.180975 4.983046 4.774004 3.744342 4.080471 48 H 6.235834 6.755699 6.045297 4.657210 4.344819 49 H 5.913984 6.733595 6.349180 5.069028 5.101216 50 H 6.433903 7.211539 6.772928 5.483349 5.433820 11 12 13 14 15 11 H 0.000000 12 C 2.841768 0.000000 13 C 4.358229 1.557376 0.000000 14 C 4.984265 2.606044 1.564972 0.000000 15 C 4.741435 3.014536 2.491269 1.548345 0.000000 16 C 5.429404 3.621447 2.915805 2.517525 1.550093 17 H 5.617806 4.310368 3.882527 3.477967 2.183391 18 H 6.459227 4.414623 3.385601 2.776683 2.166373 19 C 5.025285 3.041143 2.446315 2.932812 2.544810 20 N 5.059841 2.491738 1.473617 2.509368 2.945685 21 C 6.480240 3.788733 2.458156 3.128808 3.813815 22 H 7.052439 4.534517 3.386740 4.115176 4.557301 23 H 7.051006 4.347949 2.861793 2.950703 3.621222 24 H 6.732873 3.958424 2.665880 3.506983 4.511479 25 H 4.198390 2.754870 2.769199 3.434257 2.861432 26 H 5.921776 4.029748 3.375438 3.884607 3.495585 27 C 5.656164 4.390757 3.945589 2.653333 1.556783 28 C 6.268647 4.926268 4.407965 2.905761 2.599412 29 C 5.685214 4.221578 3.804309 2.474304 2.862897 30 C 5.111008 3.161228 2.597441 1.507156 2.512963 31 H 5.122109 3.184098 2.787159 2.245579 3.453551 32 H 6.143352 4.958200 4.688822 3.480494 3.917631 33 O 6.787442 5.964854 5.688586 4.259439 3.780226 34 C 7.902499 7.096573 6.718691 5.241468 4.582488 35 O 8.470903 7.389475 6.805610 5.303311 4.599223 36 C 8.575463 8.174809 7.983563 6.561360 5.865979 37 H 8.061659 8.003521 8.005039 6.694698 5.845413 38 H 8.789207 8.403009 8.240544 6.822849 6.337464 39 H 9.552092 9.099575 8.825203 7.369808 6.619753 40 H 7.220873 5.586736 4.791714 3.227297 3.117192 41 H 6.579702 5.224466 4.599553 3.321423 2.221166 42 O 5.213894 4.733620 4.743902 3.720487 2.414130 43 H 6.045950 3.521159 2.156196 1.101245 2.176295 44 H 4.947105 2.152178 1.096985 2.173283 3.446087 45 H 2.878089 1.098754 2.171474 3.057397 3.738338 46 H 2.900407 1.096600 2.155888 3.496608 3.812974 47 O 5.684976 6.414137 6.895228 6.373978 4.908915 48 H 6.727499 8.267713 9.044029 8.469324 7.236067 49 H 7.210752 8.194916 8.701927 7.851443 6.614258 50 H 7.593704 8.702850 9.243193 8.555594 7.155271 16 17 18 19 20 16 C 0.000000 17 H 1.097100 0.000000 18 H 1.099112 1.766429 0.000000 19 C 1.540780 2.172006 2.185569 0.000000 20 N 2.530969 3.454199 2.892636 1.469297 0.000000 21 C 3.231672 4.205033 3.077743 2.451377 1.457281 22 H 3.650659 4.454897 3.453351 2.677859 2.088784 23 H 3.071060 4.065112 2.576325 2.829327 2.177508 24 H 4.192660 5.209198 4.064347 3.385815 2.092482 25 H 2.158917 2.427905 3.070426 1.096395 2.090274 26 H 2.179207 2.553305 2.477625 1.095429 2.089369 27 C 2.573086 2.747698 2.841383 3.931460 4.456524 28 C 3.861565 4.245578 3.931017 5.088452 5.243199 29 C 4.324351 4.942203 4.517253 5.191372 4.966010 30 C 3.858241 4.679202 4.109154 4.377222 3.873338 31 H 4.717833 5.589996 4.995353 4.968542 4.197956 32 H 5.402250 5.982812 5.595669 6.240338 5.945405 33 O 5.031952 5.195124 5.174642 6.309719 6.575220 34 C 5.568084 5.559203 5.558698 6.993708 7.425949 35 O 5.299133 5.257223 5.085131 6.800830 7.309308 36 C 6.899396 6.786057 6.983773 8.298122 8.766084 37 H 6.877783 6.653350 7.118914 8.220314 8.781976 38 H 7.514794 7.520741 7.606986 8.847743 9.162646 39 H 7.503789 7.315866 7.487844 8.965623 9.508108 40 H 4.101668 4.549118 3.866632 5.381879 5.482140 41 H 2.621641 2.605677 2.565398 4.142983 4.833451 42 O 3.309591 3.074563 3.871983 4.528887 5.264297 43 H 2.682542 3.713748 2.488221 3.169079 2.665716 44 H 3.896878 4.915013 4.186116 3.358951 2.068211 45 H 4.580016 5.301560 5.301086 4.097996 3.359023 46 H 4.055253 4.670619 4.868243 3.078772 2.520829 47 O 5.115549 4.301722 5.882650 5.929046 7.064766 48 H 7.883971 7.250460 8.671877 8.667827 9.569046 49 H 7.340011 6.743414 7.960532 8.383420 9.267203 50 H 7.544020 6.745705 8.202739 8.477461 9.561401 21 22 23 24 25 21 C 0.000000 22 H 1.095620 0.000000 23 H 1.105964 1.774659 0.000000 24 H 1.096052 1.769843 1.776297 0.000000 25 H 3.344216 3.528235 3.864973 4.141032 0.000000 26 H 2.561414 2.324194 2.951058 3.572542 1.756608 27 C 5.142392 5.867649 4.709805 5.843611 4.227468 28 C 5.764803 6.646672 5.225873 6.250347 5.454425 29 C 5.533497 6.541131 5.154356 5.780027 5.497206 30 C 4.450719 5.499229 4.233190 4.585186 4.713630 31 H 4.734994 5.813893 4.662872 4.623989 5.241739 32 H 6.498830 7.534981 6.128400 6.642152 6.491548 33 O 7.183907 8.049106 6.660011 7.672883 6.538525 34 C 7.929107 8.707585 7.290979 8.512323 7.282099 35 O 7.646628 8.338301 6.900395 8.301225 7.222676 36 C 9.361138 10.148098 8.766320 9.928042 8.469240 37 H 9.526434 10.286094 9.034251 10.130077 8.252176 38 H 9.744856 10.604753 9.160949 10.209093 9.020615 39 H 10.022763 10.757520 9.358135 10.635374 9.186014 40 H 5.731166 6.586399 5.011691 6.208084 5.932479 41 H 5.317080 5.916845 4.738408 6.121787 4.579280 42 O 6.194826 6.846230 5.924069 6.925528 4.487076 43 H 2.737123 3.724515 2.217889 3.121086 3.944184 44 H 2.543408 3.533553 2.988568 2.277946 3.739437 45 H 4.478590 5.309068 5.005995 4.416555 3.852359 46 H 3.827026 4.363299 4.609454 3.960351 2.613054 47 O 8.199352 8.560257 8.163942 9.053504 5.426205 48 H 10.801844 11.314361 10.785356 11.510842 8.073111 49 H 10.355016 10.926947 10.164084 11.084294 7.996134 50 H 10.673713 11.086279 10.551302 11.502367 7.997666 26 27 28 29 30 26 H 0.000000 27 C 4.742680 0.000000 28 C 5.954821 1.559015 0.000000 29 C 6.169642 2.585944 1.505804 0.000000 30 C 5.371178 2.985701 2.484482 1.335334 0.000000 31 H 5.959700 4.056968 3.477735 2.105629 1.089142 32 H 7.235900 3.508517 2.211190 1.087125 2.120959 33 O 7.181789 2.480556 1.442585 2.375078 3.617795 34 C 7.743435 3.075919 2.378813 3.607573 4.804781 35 O 7.415845 3.100047 2.686613 4.101192 5.140244 36 C 9.074954 4.379207 3.702147 4.696042 5.969700 37 H 9.018056 4.419829 4.008755 4.945672 6.153755 38 H 9.687951 4.945429 3.981572 4.678714 6.005294 39 H 9.662204 5.080982 4.504797 5.619714 6.876745 40 H 6.126968 2.142695 1.098437 2.137957 2.956130 41 H 4.748687 1.090190 2.169640 3.439461 3.848739 42 O 5.347483 1.462423 2.485049 3.387038 3.902123 43 H 3.903011 3.027962 3.166210 2.938742 2.128126 44 H 4.143710 4.786472 4.978712 4.140488 2.817140 45 H 5.079777 4.950714 5.183766 4.194706 3.119400 46 H 3.881359 5.269162 5.947414 5.306317 4.214788 47 O 6.475313 4.465629 5.612719 6.414193 6.769677 48 H 9.372579 6.585594 7.181650 7.749183 8.364000 49 H 9.101736 5.641659 6.073036 6.852640 7.670933 50 H 9.035269 6.357442 7.136831 8.008620 8.658635 31 32 33 34 35 31 H 0.000000 32 H 2.457917 0.000000 33 O 4.464940 2.495722 0.000000 34 C 5.709784 3.745421 1.354692 0.000000 35 O 6.123529 4.443155 2.264592 1.211865 0.000000 36 C 6.773292 4.567458 2.356553 1.509342 2.424349 37 H 6.950163 4.860494 2.665262 2.138025 3.085533 38 H 6.675050 4.300241 2.587975 2.152935 3.163784 39 H 7.718803 5.534045 3.283766 2.137049 2.581973 40 H 3.912462 2.755215 2.056285 2.509297 2.400310 41 H 4.936782 4.334796 2.952637 3.084797 2.695636 42 O 4.867410 4.092363 2.674194 3.182107 3.493663 43 H 2.800424 3.918755 4.604262 5.414371 5.264864 44 H 2.633077 4.888163 6.271447 7.349960 7.452306 45 H 2.791785 4.727228 6.129107 7.366120 7.784425 46 H 4.180516 6.052816 7.000458 8.089804 8.328521 47 O 7.606424 7.012815 5.469707 5.605020 5.868215 48 H 9.014667 7.941321 6.482545 6.617837 7.300080 49 H 8.428652 7.012455 5.192858 5.094131 5.762654 50 H 9.467291 8.345885 6.489430 6.318532 6.740222 36 37 38 39 40 36 C 0.000000 37 H 1.095313 0.000000 38 H 1.094321 1.764931 0.000000 39 H 1.090447 1.787557 1.792688 0.000000 40 H 3.955069 4.497497 4.239525 4.567018 0.000000 41 H 4.456460 4.600171 5.170765 4.947651 2.271423 42 O 4.094008 3.774992 4.753578 4.835362 3.310236 43 H 6.835960 7.116579 7.115284 7.541163 3.101440 44 H 8.615750 8.715507 8.766346 9.472930 5.257953 45 H 8.359315 8.206062 8.447434 9.342302 5.875602 46 H 9.174002 8.959444 9.445285 10.079125 6.572036 47 O 5.924150 5.144100 6.729691 6.416759 6.386613 48 H 6.220246 5.148652 6.745758 6.719751 8.091890 49 H 4.578189 3.511858 5.192608 4.989274 6.872689 50 H 6.007848 5.019040 6.768437 6.276976 7.888356 41 42 43 44 45 41 H 0.000000 42 O 2.039047 0.000000 43 H 3.387059 4.331079 0.000000 44 H 5.436794 5.678969 2.477717 0.000000 45 H 5.878860 5.281985 3.972815 2.301136 0.000000 46 H 6.014389 5.547836 4.276271 2.600248 1.754137 47 O 4.639103 3.140371 7.064932 7.951903 7.082746 48 H 6.978597 5.128457 9.301183 9.980195 8.599331 49 H 5.911333 4.263769 8.556047 9.621893 8.542740 50 H 6.469971 4.953239 9.238211 10.252576 9.212123 46 47 48 49 50 46 H 0.000000 47 O 6.847770 0.000000 48 H 8.788599 3.156027 0.000000 49 H 8.874904 3.095186 1.764392 0.000000 50 H 9.213874 2.586809 1.792145 1.786799 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.794105 -2.291492 -0.606949 2 6 0 -3.291656 -2.248573 -0.739810 3 8 0 -2.719542 -2.131293 0.504753 4 6 0 -1.332757 -2.004600 0.572868 5 6 0 -0.655648 -0.907600 0.054014 6 6 0 0.720230 -0.820269 0.188742 7 6 0 1.464448 -1.697462 0.957576 8 6 0 0.779466 -2.797068 1.504231 9 6 0 -0.591479 -2.955460 1.284346 10 1 0 -1.122490 -3.805664 1.701989 11 1 0 1.309178 -3.525188 2.113279 12 6 0 2.903445 -1.330513 1.266309 13 6 0 3.409819 -0.030535 0.574167 14 6 0 2.294351 1.055155 0.412462 15 6 0 1.209145 0.430791 -0.498508 16 6 0 1.840376 0.116133 -1.878843 17 1 0 1.099519 -0.366954 -2.527986 18 1 0 2.120854 1.064309 -2.358780 19 6 0 3.070201 -0.798941 -1.723369 20 7 0 4.042131 -0.345474 -0.719101 21 6 0 4.948467 0.687921 -1.203167 22 1 0 5.480001 0.311713 -2.084258 23 1 0 4.474175 1.646017 -1.486459 24 1 0 5.695157 0.904634 -0.430626 25 1 0 2.729146 -1.802306 -1.442259 26 1 0 3.591053 -0.903710 -2.681336 27 6 0 -0.137274 1.199467 -0.639465 28 6 0 -0.334544 2.292318 0.454743 29 6 0 0.459610 2.082186 1.716728 30 6 0 1.686294 1.554923 1.697770 31 1 0 2.265813 1.481518 2.617008 32 1 0 0.009650 2.456627 2.632791 33 8 0 -1.720909 2.412328 0.835061 34 6 0 -2.539151 3.028770 -0.051319 35 8 0 -2.160586 3.502485 -1.100557 36 6 0 -3.962117 3.031639 0.451943 37 1 0 -4.332540 2.001835 0.496684 38 1 0 -4.010245 3.441465 1.465484 39 1 0 -4.586072 3.618371 -0.222964 40 1 0 -0.039524 3.244346 -0.006961 41 1 0 -0.262342 1.660262 -1.619536 42 8 0 -1.192289 0.190211 -0.555647 43 1 0 2.757814 1.908714 -0.106558 44 1 0 4.201959 0.384853 1.209260 45 1 0 2.990513 -1.201709 2.354008 46 1 0 3.598423 -2.135655 0.999316 47 8 0 -2.663921 -2.306133 -1.765811 48 1 0 -5.093133 -3.074592 0.096690 49 1 0 -5.157620 -1.338037 -0.208753 50 1 0 -5.238972 -2.474048 -1.585529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2720983 0.1746034 0.1304293 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2685.9775179674 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 0.000004 0.000044 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1244.94182360 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000097 -0.000004157 -0.000002455 2 6 0.000034111 -0.000022384 0.000003828 3 8 -0.000026337 0.000038388 0.000013743 4 6 -0.000009355 -0.000012485 -0.000023202 5 6 -0.000019070 -0.000039980 0.000001038 6 6 0.000027310 -0.000009342 -0.000009598 7 6 -0.000015382 0.000013190 0.000005529 8 6 0.000000192 0.000006826 0.000011981 9 6 0.000011741 0.000001155 -0.000002261 10 1 -0.000001263 -0.000001699 0.000000207 11 1 -0.000005076 0.000000556 0.000001927 12 6 -0.000012485 -0.000019508 0.000016173 13 6 -0.000001787 0.000016308 0.000008955 14 6 0.000003910 -0.000004118 -0.000007300 15 6 0.000002908 0.000010450 0.000008588 16 6 -0.000005528 0.000000961 0.000000002 17 1 0.000000598 -0.000000587 0.000000536 18 1 0.000003038 -0.000002512 -0.000004057 19 6 0.000007884 0.000002481 0.000008170 20 7 -0.000004784 -0.000000108 -0.000018102 21 6 0.000000600 -0.000005644 0.000008545 22 1 0.000000466 -0.000000850 0.000000933 23 1 -0.000003888 -0.000001976 -0.000002678 24 1 -0.000001507 -0.000004976 -0.000004243 25 1 -0.000003065 -0.000000087 -0.000001546 26 1 0.000000088 -0.000004970 -0.000003371 27 6 -0.000020241 -0.000005930 -0.000006967 28 6 0.000005760 0.000002127 -0.000077638 29 6 0.000000835 0.000002790 0.000012273 30 6 0.000001030 -0.000004814 -0.000000614 31 1 -0.000000091 -0.000000828 -0.000000814 32 1 -0.000000177 0.000002031 -0.000003159 33 8 0.000004983 0.000010654 0.000050534 34 6 -0.000004818 0.000003852 -0.000024456 35 8 -0.000002966 -0.000006566 0.000000073 36 6 -0.000002555 0.000002422 0.000009351 37 1 0.000000571 0.000001925 -0.000000651 38 1 0.000001417 0.000003065 -0.000001036 39 1 0.000001906 0.000002792 0.000001117 40 1 -0.000002968 0.000001295 0.000016713 41 1 0.000002504 0.000005637 0.000000440 42 8 0.000025818 0.000007384 0.000005692 43 1 0.000001972 0.000000090 0.000000290 44 1 -0.000001609 0.000001083 0.000003077 45 1 0.000003131 -0.000010707 -0.000002717 46 1 0.000004986 0.000000890 -0.000000932 47 8 -0.000005937 0.000008130 0.000003969 48 1 -0.000001322 0.000005918 0.000000059 49 1 0.000002479 0.000006988 0.000001646 50 1 0.000002072 0.000004839 0.000002408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077638 RMS 0.000012250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044496 RMS 0.000005364 Search for a local minimum. Step number 27 out of a maximum of 300 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= -3.97D-07 DEPred=-2.09D-07 R= 1.89D+00 Trust test= 1.89D+00 RLast= 2.82D-02 DXMaxT set to 1.17D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 ITU= -1 1 1 -1 1 1 0 Eigenvalues --- 0.00034 0.00094 0.00396 0.00505 0.00563 Eigenvalues --- 0.00657 0.00782 0.01034 0.01237 0.01253 Eigenvalues --- 0.01454 0.01762 0.01837 0.02050 0.02108 Eigenvalues --- 0.02224 0.02393 0.02470 0.02526 0.02667 Eigenvalues --- 0.02783 0.02786 0.02815 0.02823 0.03096 Eigenvalues --- 0.03422 0.03628 0.03779 0.04210 0.04262 Eigenvalues --- 0.04436 0.04594 0.04835 0.04939 0.04999 Eigenvalues --- 0.05343 0.05364 0.05635 0.05721 0.05863 Eigenvalues --- 0.06284 0.06635 0.06839 0.06866 0.07101 Eigenvalues --- 0.07140 0.07218 0.07361 0.07422 0.07642 Eigenvalues --- 0.07978 0.08015 0.08457 0.08637 0.09419 Eigenvalues --- 0.09640 0.09817 0.10450 0.11117 0.12337 Eigenvalues --- 0.14222 0.15152 0.15681 0.15834 0.15939 Eigenvalues --- 0.15991 0.15996 0.16001 0.16001 0.16021 Eigenvalues --- 0.16023 0.16045 0.16066 0.16216 0.16573 Eigenvalues --- 0.16855 0.17545 0.18159 0.19938 0.21758 Eigenvalues --- 0.22562 0.22800 0.23751 0.23832 0.24490 Eigenvalues --- 0.24761 0.24997 0.25082 0.25174 0.25711 Eigenvalues --- 0.25874 0.26569 0.27014 0.27313 0.27562 Eigenvalues --- 0.28190 0.29096 0.30043 0.30067 0.30462 Eigenvalues --- 0.30916 0.31426 0.31763 0.31828 0.31932 Eigenvalues --- 0.31958 0.31996 0.32038 0.32075 0.32109 Eigenvalues --- 0.32118 0.32146 0.32161 0.32166 0.32199 Eigenvalues --- 0.32215 0.32236 0.32278 0.32366 0.32610 Eigenvalues --- 0.32841 0.33325 0.33343 0.33402 0.33531 Eigenvalues --- 0.34009 0.35174 0.35977 0.37146 0.38608 Eigenvalues --- 0.42443 0.45898 0.47779 0.50115 0.51826 Eigenvalues --- 0.52960 0.53654 0.54371 0.55185 0.55752 Eigenvalues --- 0.55963 0.60342 0.99456 1.00484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.23002870D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66318 -0.62152 -0.53791 0.74143 -0.24517 Iteration 1 RMS(Cart)= 0.00180242 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85145 0.00000 0.00001 0.00001 0.00002 2.85147 R2 2.06817 0.00000 0.00004 0.00002 0.00006 2.06822 R3 2.06990 0.00000 -0.00004 -0.00002 -0.00006 2.06985 R4 2.06045 0.00000 -0.00001 0.00000 -0.00001 2.06044 R5 2.59795 -0.00002 -0.00003 -0.00002 -0.00005 2.59790 R6 2.27556 0.00001 0.00000 0.00000 0.00000 2.27557 R7 2.63470 -0.00001 -0.00004 0.00000 -0.00004 2.63466 R8 2.62604 0.00002 0.00006 0.00000 0.00006 2.62610 R9 2.64550 0.00001 0.00002 0.00001 0.00003 2.64553 R10 2.61768 0.00001 0.00000 0.00002 0.00002 2.61770 R11 2.58061 -0.00002 -0.00002 -0.00004 -0.00006 2.58055 R12 2.61468 0.00001 0.00000 0.00002 0.00002 2.61470 R13 2.85123 -0.00001 -0.00001 -0.00003 -0.00005 2.85119 R14 2.65718 0.00000 0.00004 -0.00002 0.00002 2.65719 R15 2.86634 0.00001 0.00002 0.00001 0.00003 2.86636 R16 2.64084 0.00000 0.00002 -0.00001 0.00001 2.64085 R17 2.05424 0.00000 -0.00001 0.00000 0.00000 2.05424 R18 2.05211 0.00000 0.00000 -0.00001 0.00000 2.05211 R19 2.94301 -0.00002 -0.00004 -0.00006 -0.00010 2.94292 R20 2.07634 0.00000 0.00000 0.00001 0.00000 2.07635 R21 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R22 2.95737 0.00001 0.00003 0.00002 0.00005 2.95742 R23 2.78473 0.00000 0.00003 -0.00003 -0.00001 2.78473 R24 2.07300 0.00000 -0.00001 0.00001 0.00000 2.07300 R25 2.92595 0.00000 0.00004 0.00000 0.00004 2.92599 R26 2.84811 0.00000 0.00005 -0.00001 0.00003 2.84815 R27 2.08105 0.00000 -0.00001 0.00001 -0.00001 2.08104 R28 2.92925 0.00000 -0.00003 0.00001 -0.00002 2.92923 R29 2.94189 0.00001 0.00011 -0.00002 0.00009 2.94198 R30 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R31 2.07702 0.00000 -0.00001 0.00000 -0.00001 2.07701 R32 2.91165 0.00000 0.00004 -0.00002 0.00002 2.91167 R33 2.77657 -0.00001 -0.00005 0.00000 -0.00004 2.77653 R34 2.07189 0.00000 0.00000 0.00001 0.00001 2.07189 R35 2.07006 0.00000 0.00001 -0.00001 0.00000 2.07006 R36 2.75386 0.00001 0.00005 -0.00001 0.00003 2.75390 R37 2.07042 0.00000 0.00001 0.00000 0.00001 2.07043 R38 2.08997 0.00000 -0.00002 0.00001 -0.00001 2.08996 R39 2.07124 0.00000 -0.00003 0.00001 -0.00002 2.07122 R40 2.94611 -0.00001 -0.00001 -0.00014 -0.00015 2.94596 R41 2.06016 -0.00001 0.00000 0.00000 0.00000 2.06016 R42 2.76358 -0.00001 -0.00007 0.00001 -0.00006 2.76352 R43 2.84556 0.00001 0.00007 0.00000 0.00006 2.84562 R44 2.72609 -0.00004 -0.00017 0.00000 -0.00016 2.72593 R45 2.07575 0.00000 0.00001 0.00001 0.00002 2.07576 R46 2.52342 0.00000 -0.00001 0.00001 0.00000 2.52342 R47 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R48 2.05818 0.00000 -0.00001 0.00000 -0.00001 2.05817 R49 2.56000 0.00002 0.00003 0.00003 0.00006 2.56005 R50 2.29009 0.00001 0.00000 0.00000 0.00000 2.29009 R51 2.85224 -0.00001 0.00000 -0.00002 -0.00002 2.85222 R52 2.06984 0.00000 -0.00001 0.00000 -0.00002 2.06982 R53 2.06797 0.00000 0.00001 0.00000 0.00002 2.06799 R54 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 A1 1.92732 0.00000 -0.00021 -0.00007 -0.00027 1.92705 A2 1.91527 0.00000 0.00019 0.00007 0.00026 1.91552 A3 1.90921 0.00000 0.00000 0.00000 0.00000 1.90922 A4 1.87386 0.00000 -0.00005 -0.00002 -0.00007 1.87379 A5 1.92383 0.00000 -0.00016 -0.00007 -0.00023 1.92360 A6 1.91411 0.00000 0.00023 0.00008 0.00031 1.91442 A7 1.91461 0.00000 -0.00003 0.00001 -0.00002 1.91459 A8 2.20523 0.00000 0.00001 0.00001 0.00002 2.20525 A9 2.16334 0.00000 0.00002 -0.00001 0.00000 2.16334 A10 2.05546 0.00001 0.00014 0.00001 0.00015 2.05561 A11 2.13903 0.00002 0.00012 0.00004 0.00016 2.13920 A12 2.08265 -0.00002 -0.00011 -0.00006 -0.00017 2.08247 A13 2.05775 0.00000 0.00000 0.00001 0.00001 2.05775 A14 2.09142 -0.00001 -0.00002 -0.00005 -0.00007 2.09136 A15 2.22664 0.00000 0.00002 -0.00002 0.00001 2.22665 A16 1.96391 0.00001 -0.00001 0.00007 0.00005 1.96396 A17 2.15115 0.00001 0.00001 0.00002 0.00004 2.15119 A18 1.90692 -0.00001 0.00005 -0.00002 0.00003 1.90695 A19 2.21992 0.00000 -0.00004 -0.00001 -0.00005 2.21987 A20 2.03732 0.00000 0.00002 0.00000 0.00001 2.03733 A21 2.06010 0.00000 -0.00003 0.00001 -0.00002 2.06008 A22 2.18000 0.00000 -0.00001 -0.00002 -0.00003 2.17997 A23 2.10060 -0.00001 -0.00003 -0.00002 -0.00005 2.10055 A24 2.09930 0.00000 0.00002 0.00001 0.00002 2.09932 A25 2.08321 0.00000 0.00002 0.00001 0.00003 2.08323 A26 2.12051 0.00001 0.00002 0.00002 0.00004 2.12055 A27 2.05817 -0.00001 -0.00004 -0.00002 -0.00006 2.05812 A28 2.10358 0.00000 0.00002 0.00000 0.00002 2.10360 A29 2.00418 0.00000 0.00004 -0.00002 0.00002 2.00421 A30 1.88077 0.00000 -0.00005 -0.00003 -0.00009 1.88068 A31 1.95419 0.00000 0.00001 0.00006 0.00006 1.95425 A32 1.89266 0.00000 -0.00004 -0.00006 -0.00010 1.89256 A33 1.87402 0.00000 0.00004 0.00004 0.00008 1.87410 A34 1.85134 0.00000 0.00001 0.00001 0.00002 1.85135 A35 1.97496 0.00000 -0.00001 -0.00002 -0.00003 1.97494 A36 1.92960 0.00000 0.00001 -0.00003 -0.00002 1.92958 A37 1.86875 0.00000 -0.00001 -0.00001 -0.00002 1.86874 A38 1.94274 0.00000 0.00000 0.00003 0.00003 1.94277 A39 1.88791 0.00000 0.00001 0.00002 0.00004 1.88794 A40 1.85373 0.00000 0.00000 0.00001 0.00001 1.85374 A41 1.85523 0.00000 -0.00004 0.00002 -0.00002 1.85521 A42 2.01472 0.00000 0.00005 0.00004 0.00009 2.01482 A43 1.86130 0.00000 -0.00002 0.00000 -0.00002 1.86128 A44 1.93125 0.00000 -0.00005 -0.00005 -0.00010 1.93115 A45 1.90734 0.00000 0.00003 -0.00002 0.00001 1.90735 A46 1.89094 0.00000 0.00002 0.00002 0.00003 1.89098 A47 1.86867 0.00000 0.00001 -0.00005 -0.00004 1.86863 A48 1.94900 0.00000 0.00005 0.00000 0.00005 1.94905 A49 1.74203 0.00000 -0.00001 0.00005 0.00005 1.74208 A50 1.89691 0.00000 0.00001 0.00001 0.00002 1.89692 A51 2.04917 0.00000 -0.00001 -0.00001 -0.00002 2.04915 A52 1.95174 0.00000 -0.00005 0.00000 -0.00005 1.95169 A53 1.91908 0.00000 0.00001 -0.00001 0.00001 1.91909 A54 1.89403 0.00000 0.00000 -0.00004 -0.00004 1.89400 A55 1.93450 0.00000 0.00002 0.00001 0.00003 1.93453 A56 1.86902 0.00000 -0.00001 0.00001 -0.00001 1.86901 A57 1.91473 0.00000 -0.00004 0.00001 -0.00003 1.91470 A58 1.93128 0.00000 0.00002 0.00001 0.00003 1.93131 A59 1.99727 0.00000 0.00000 -0.00002 -0.00003 1.99725 A60 1.89768 0.00000 -0.00004 0.00004 -0.00001 1.89767 A61 1.92631 0.00000 -0.00002 -0.00003 -0.00005 1.92627 A62 1.88911 0.00000 0.00004 0.00003 0.00007 1.88918 A63 1.88886 0.00000 0.00002 -0.00002 0.00000 1.88886 A64 1.85939 0.00000 0.00001 0.00000 0.00001 1.85939 A65 1.96273 0.00000 -0.00001 0.00002 0.00001 1.96274 A66 1.98978 0.00000 0.00007 0.00000 0.00007 1.98985 A67 1.98583 0.00000 -0.00010 0.00004 -0.00006 1.98577 A68 1.90219 0.00000 -0.00001 0.00001 0.00000 1.90219 A69 2.01826 0.00000 -0.00001 -0.00001 -0.00003 2.01824 A70 1.90687 0.00000 -0.00004 0.00004 0.00000 1.90686 A71 1.87499 0.00000 0.00002 -0.00001 0.00001 1.87500 A72 1.87991 0.00000 0.00002 -0.00001 0.00001 1.87992 A73 1.87697 0.00000 0.00002 -0.00001 0.00001 1.87698 A74 1.97361 0.00000 -0.00006 -0.00004 -0.00010 1.97351 A75 1.97069 0.00000 -0.00011 0.00005 -0.00006 1.97063 A76 1.85249 0.00000 0.00005 0.00006 0.00011 1.85261 A77 1.89669 0.00000 0.00003 0.00002 0.00005 1.89674 A78 1.93078 -0.00001 0.00004 -0.00010 -0.00006 1.93072 A79 1.83430 0.00000 0.00006 0.00000 0.00006 1.83436 A80 2.00828 0.00000 -0.00011 -0.00004 -0.00015 2.00813 A81 1.94438 0.00000 0.00009 -0.00010 0.00000 1.94438 A82 1.85309 0.00000 -0.00003 -0.00005 -0.00007 1.85302 A83 1.87287 0.00000 0.00007 0.00004 0.00011 1.87298 A84 1.90876 0.00000 -0.00005 0.00000 -0.00004 1.90872 A85 1.87216 0.00001 0.00003 0.00015 0.00018 1.87234 A86 2.12667 0.00000 -0.00001 -0.00009 -0.00010 2.12657 A87 2.02623 0.00000 -0.00003 0.00007 0.00003 2.02626 A88 2.12726 0.00000 0.00005 0.00002 0.00008 2.12734 A89 2.11024 0.00000 -0.00009 -0.00003 -0.00012 2.11012 A90 2.07459 0.00000 0.00006 0.00001 0.00008 2.07467 A91 2.09835 0.00000 0.00003 0.00001 0.00004 2.09839 A92 2.03289 -0.00001 0.00000 0.00001 0.00001 2.03290 A93 2.15999 0.00000 -0.00005 0.00003 -0.00003 2.15997 A94 1.93065 0.00000 0.00003 -0.00003 0.00000 1.93065 A95 2.19253 0.00000 0.00003 0.00000 0.00003 2.19256 A96 1.90781 0.00000 0.00009 0.00002 0.00010 1.90791 A97 1.92943 0.00000 -0.00006 -0.00002 -0.00008 1.92935 A98 1.91146 0.00000 -0.00001 -0.00001 -0.00002 1.91144 A99 1.87486 0.00000 -0.00001 0.00000 -0.00001 1.87484 A100 1.91522 0.00000 0.00005 0.00002 0.00008 1.91530 A101 1.92471 0.00000 -0.00005 -0.00001 -0.00007 1.92464 A102 1.87223 0.00000 0.00010 0.00000 0.00010 1.87233 D1 -0.93355 0.00000 -0.00366 -0.00114 -0.00480 -0.93835 D2 2.20819 -0.00001 -0.00383 -0.00138 -0.00521 2.20298 D3 1.12876 0.00000 -0.00373 -0.00116 -0.00489 1.12387 D4 -2.01268 0.00000 -0.00390 -0.00139 -0.00530 -2.01798 D5 -3.05379 0.00000 -0.00333 -0.00102 -0.00434 -3.05814 D6 0.08795 0.00000 -0.00350 -0.00125 -0.00475 0.08320 D7 -3.08324 0.00000 -0.00015 -0.00028 -0.00044 -3.08367 D8 0.05821 0.00000 0.00001 -0.00006 -0.00004 0.05817 D9 1.12937 -0.00002 -0.00078 -0.00061 -0.00139 1.12798 D10 -2.10729 -0.00002 -0.00079 -0.00066 -0.00145 -2.10874 D11 3.10743 0.00000 -0.00001 0.00002 0.00001 3.10745 D12 0.02306 0.00000 0.00006 -0.00001 0.00005 0.02310 D13 0.05962 0.00000 0.00001 0.00007 0.00008 0.05970 D14 -3.02476 0.00000 0.00008 0.00003 0.00011 -3.02465 D15 -3.01972 0.00000 0.00002 0.00003 0.00005 -3.01967 D16 0.07586 0.00000 0.00000 0.00004 0.00005 0.07590 D17 0.03122 0.00000 0.00001 -0.00001 0.00001 0.03123 D18 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D19 -0.13759 0.00000 -0.00001 -0.00014 -0.00015 -0.13774 D20 3.10634 0.00000 -0.00023 -0.00008 -0.00031 3.10603 D21 2.95492 0.00000 -0.00007 -0.00012 -0.00018 2.95473 D22 -0.08433 0.00000 -0.00029 -0.00005 -0.00035 -0.08468 D23 2.91036 0.00001 0.00046 0.00030 0.00076 2.91112 D24 -0.17751 0.00001 0.00052 0.00028 0.00080 -0.17671 D25 0.11486 0.00000 -0.00002 0.00015 0.00013 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-0.00032 -0.98942 D44 1.04028 -0.00001 -0.00020 -0.00012 -0.00031 1.03997 D45 -0.05134 0.00000 -0.00004 0.00001 -0.00003 -0.05137 D46 3.13745 0.00000 -0.00002 0.00000 -0.00002 3.13743 D47 3.07607 0.00000 0.00002 -0.00002 0.00000 3.07607 D48 -0.01832 0.00000 0.00004 -0.00003 0.00001 -0.01831 D49 0.58742 0.00000 0.00012 0.00006 0.00018 0.58760 D50 -1.60526 0.00000 0.00012 0.00006 0.00018 -1.60507 D51 2.66588 0.00000 0.00012 0.00007 0.00019 2.66607 D52 -1.51693 0.00000 0.00019 0.00016 0.00035 -1.51659 D53 2.57357 0.00000 0.00019 0.00016 0.00035 2.57392 D54 0.56152 0.00000 0.00019 0.00017 0.00036 0.56188 D55 2.77284 0.00000 0.00018 0.00016 0.00034 2.77318 D56 0.58016 0.00000 0.00018 0.00016 0.00034 0.58051 D57 -1.43189 0.00000 0.00019 0.00017 0.00035 -1.43154 D58 -1.08332 0.00000 0.00003 -0.00005 -0.00002 -1.08333 D59 1.06499 0.00000 -0.00002 -0.00008 -0.00010 1.06490 D60 -3.11696 0.00000 0.00002 -0.00003 -0.00001 -3.11697 D61 1.10230 0.00000 0.00004 -0.00009 -0.00005 1.10225 D62 -3.03258 0.00000 -0.00002 -0.00011 -0.00013 -3.03271 D63 -0.93135 0.00000 0.00003 -0.00007 -0.00004 -0.93139 D64 3.13250 0.00000 0.00004 -0.00004 0.00000 3.13249 D65 -1.00238 0.00000 -0.00001 -0.00007 -0.00008 -1.00246 D66 1.09885 0.00000 0.00003 -0.00003 0.00001 1.09885 D67 1.21297 0.00000 -0.00006 0.00000 -0.00006 1.21292 D68 -2.77635 0.00000 -0.00015 0.00008 -0.00007 -2.77642 D69 -0.99774 0.00000 -0.00006 0.00003 -0.00002 -0.99776 D70 1.29613 0.00000 -0.00015 0.00011 -0.00004 1.29609 D71 -3.04876 0.00000 -0.00007 -0.00001 -0.00008 -3.04885 D72 -0.75490 0.00000 -0.00016 0.00006 -0.00010 -0.75500 D73 1.02833 0.00000 0.00007 0.00005 0.00011 1.02845 D74 -1.07948 0.00000 0.00000 0.00007 0.00007 -1.07941 D75 2.96738 0.00000 0.00006 0.00007 0.00013 2.96751 D76 -1.17153 0.00000 0.00005 0.00002 0.00008 -1.17146 D77 3.00384 0.00000 -0.00001 0.00004 0.00003 3.00387 D78 0.76751 0.00000 0.00005 0.00005 0.00009 0.76761 D79 3.03086 0.00000 0.00004 0.00005 0.00008 3.03095 D80 0.92305 0.00000 -0.00003 0.00007 0.00004 0.92309 D81 -1.31327 0.00000 0.00003 0.00007 0.00010 -1.31317 D82 -2.71887 0.00000 -0.00025 -0.00015 -0.00040 -2.71926 D83 0.42486 0.00000 -0.00026 -0.00021 -0.00047 0.42440 D84 -0.61134 0.00000 -0.00030 -0.00013 -0.00043 -0.61178 D85 2.53239 0.00000 -0.00031 -0.00019 -0.00050 2.53188 D86 1.47932 0.00000 -0.00027 -0.00018 -0.00045 1.47886 D87 -1.66013 0.00000 -0.00029 -0.00024 -0.00053 -1.66066 D88 1.04234 0.00000 -0.00009 0.00008 -0.00001 1.04232 D89 3.08134 0.00000 -0.00010 0.00006 -0.00004 3.08131 D90 -1.07771 0.00000 -0.00007 0.00006 0.00000 -1.07771 D91 3.09987 0.00000 -0.00005 0.00002 -0.00002 3.09985 D92 -1.14431 0.00000 -0.00005 0.00001 -0.00004 -1.14436 D93 0.97983 0.00000 -0.00002 0.00001 -0.00001 0.97982 D94 -0.89314 0.00000 -0.00009 0.00001 -0.00007 -0.89321 D95 1.14587 0.00000 -0.00009 0.00000 -0.00009 1.14577 D96 -3.01318 0.00000 -0.00006 0.00000 -0.00006 -3.01324 D97 1.74122 0.00000 0.00042 0.00021 0.00063 1.74185 D98 -2.37928 0.00000 0.00032 0.00025 0.00057 -2.37871 D99 -0.37869 0.00000 0.00037 0.00031 0.00068 -0.37800 D100 -0.26873 0.00000 0.00041 0.00024 0.00065 -0.26807 D101 1.89395 0.00000 0.00031 0.00028 0.00060 1.89455 D102 -2.38864 0.00000 0.00037 0.00034 0.00071 -2.38793 D103 -2.47856 0.00000 0.00045 0.00024 0.00069 -2.47787 D104 -0.31588 0.00000 0.00035 0.00028 0.00063 -0.31524 D105 1.68472 0.00000 0.00040 0.00034 0.00075 1.68547 D106 -0.86936 0.00000 0.00003 -0.00004 -0.00001 -0.86937 D107 1.24481 0.00000 0.00004 0.00001 0.00006 1.24487 D108 -3.00479 0.00000 0.00001 0.00002 0.00004 -3.00476 D109 -2.99196 0.00000 0.00002 -0.00005 -0.00003 -2.99198 D110 -0.87779 0.00000 0.00004 0.00001 0.00005 -0.87774 D111 1.15580 0.00000 0.00001 0.00002 0.00002 1.15582 D112 1.23279 0.00000 0.00005 -0.00007 -0.00002 1.23277 D113 -2.93623 0.00000 0.00007 -0.00002 0.00005 -2.93618 D114 -0.90264 0.00000 0.00004 -0.00001 0.00003 -0.90261 D115 0.87571 0.00000 0.00000 0.00002 0.00002 0.87573 D116 -1.42013 0.00000 0.00000 -0.00003 -0.00003 -1.42016 D117 -1.24318 0.00000 0.00003 -0.00004 -0.00001 -1.24318 D118 2.74417 0.00000 0.00003 -0.00009 -0.00006 2.74411 D119 3.03139 0.00000 -0.00001 -0.00004 -0.00006 3.03134 D120 0.73555 0.00000 -0.00001 -0.00010 -0.00011 0.73544 D121 2.99842 0.00000 -0.00143 0.00015 -0.00127 2.99714 D122 -1.17123 0.00000 -0.00142 0.00014 -0.00128 -1.17251 D123 0.94852 0.00000 -0.00143 0.00014 -0.00129 0.94724 D124 -1.00221 0.00000 -0.00147 0.00022 -0.00125 -1.00346 D125 1.11133 0.00000 -0.00146 0.00020 -0.00126 1.11008 D126 -3.05210 0.00000 -0.00147 0.00021 -0.00126 -3.05337 D127 -0.40168 0.00000 -0.00062 -0.00046 -0.00108 -0.40276 D128 -2.53829 0.00000 -0.00071 -0.00041 -0.00111 -2.53941 D129 1.71220 0.00000 -0.00077 -0.00051 -0.00128 1.71092 D130 -2.60441 0.00000 -0.00045 -0.00052 -0.00097 -2.60538 D131 1.54216 0.00000 -0.00054 -0.00047 -0.00101 1.54116 D132 -0.49053 -0.00001 -0.00061 -0.00057 -0.00117 -0.49170 D133 1.67348 0.00000 -0.00057 -0.00047 -0.00104 1.67243 D134 -0.46313 0.00000 -0.00065 -0.00042 -0.00107 -0.46421 D135 -2.49583 -0.00001 -0.00072 -0.00052 -0.00124 -2.49707 D136 0.35600 -0.00001 -0.00055 -0.00037 -0.00092 0.35509 D137 -1.79114 -0.00001 -0.00053 -0.00031 -0.00084 -1.79198 D138 2.44792 -0.00001 -0.00062 -0.00028 -0.00090 2.44702 D139 0.61929 0.00000 0.00044 0.00040 0.00084 0.62013 D140 -2.60434 0.00000 0.00053 0.00038 0.00091 -2.60343 D141 2.79385 0.00000 0.00054 0.00028 0.00082 2.79467 D142 -0.42978 0.00000 0.00063 0.00026 0.00089 -0.42889 D143 -1.46398 0.00001 0.00059 0.00048 0.00107 -1.46291 D144 1.59557 0.00001 0.00067 0.00046 0.00114 1.59671 D145 -1.29552 0.00000 -0.00020 -0.00015 -0.00035 -1.29587 D146 2.77490 0.00000 -0.00018 -0.00007 -0.00024 2.77466 D147 0.72550 0.00000 -0.00017 -0.00017 -0.00034 0.72516 D148 -0.07581 0.00000 0.00006 -0.00007 -0.00001 -0.07582 D149 3.06361 0.00000 0.00007 -0.00001 0.00006 3.06367 D150 -3.13063 0.00000 -0.00003 -0.00005 -0.00008 -3.13071 D151 0.00880 0.00000 -0.00002 0.00001 -0.00001 0.00879 D152 -0.03683 -0.00001 0.00013 -0.00008 0.00005 -0.03678 D153 3.10116 0.00000 0.00023 -0.00003 0.00020 3.10136 D154 -1.14266 0.00000 0.00108 0.00025 0.00132 -1.14133 D155 0.91758 0.00000 0.00107 0.00025 0.00132 0.91891 D156 3.04174 0.00000 0.00096 0.00021 0.00118 3.04292 D157 1.99526 0.00000 0.00117 0.00031 0.00148 1.99673 D158 -2.22769 0.00000 0.00117 0.00031 0.00148 -2.22621 D159 -0.10353 0.00000 0.00106 0.00027 0.00133 -0.10220 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.013585 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-8.635547D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200713 -0.093493 -0.243164 2 6 0 0.041061 -0.190662 1.254148 3 8 0 1.265083 -0.039377 1.861448 4 6 0 1.323106 -0.171173 3.248194 5 6 0 1.041090 -1.366504 3.898452 6 6 0 1.155758 -1.444774 5.276704 7 6 0 1.692945 -0.432492 6.052063 8 6 0 2.001722 0.771595 5.394778 9 6 0 1.788148 0.900426 4.019739 10 1 0 2.021988 1.830304 3.509946 11 1 0 2.421444 1.606920 5.949532 12 6 0 2.037669 -0.746538 7.495414 13 6 0 1.635586 -2.174920 7.967970 14 6 0 1.745630 -3.251017 6.836986 15 6 0 0.748007 -2.824055 5.732496 16 6 0 -0.683585 -2.830617 6.326845 17 1 0 -1.403689 -2.489652 5.572643 18 1 0 -0.950309 -3.865549 6.583386 19 6 0 -0.765097 -1.924199 7.570146 20 7 0 0.288783 -2.162137 8.565881 21 6 0 0.020432 -3.291457 9.446985 22 1 0 -0.934678 -3.126059 9.957674 23 1 0 -0.034107 -4.280210 8.954502 24 1 0 0.802791 -3.346428 10.212622 25 1 0 -0.702879 -0.878093 7.247841 26 1 0 -1.735810 -2.041022 8.064140 27 6 0 0.814400 -3.582671 4.374624 28 6 0 2.126436 -4.405906 4.198206 29 6 0 3.290590 -3.936495 5.030037 30 6 0 3.124644 -3.446189 6.260964 31 1 0 3.990003 -3.181896 6.867200 32 1 0 4.277781 -4.093132 4.602531 33 8 0 2.559256 -4.418134 2.822227 34 6 0 1.851363 -5.201434 1.973345 35 8 0 0.922544 -5.899632 2.317485 36 6 0 2.379469 -5.072049 0.565355 37 1 0 2.207655 -4.051627 0.206317 38 1 0 3.458972 -5.250091 0.542229 39 1 0 1.865432 -5.782099 -0.083227 40 1 0 1.877516 -5.440386 4.471106 41 1 0 -0.037103 -4.244792 4.216350 42 8 0 0.702487 -2.562440 3.332894 43 1 0 1.415275 -4.205261 7.276323 44 1 0 2.325763 -2.453708 8.773765 45 1 0 3.124486 -0.634983 7.612235 46 1 0 1.582519 -0.031234 8.190905 47 8 0 -0.988410 -0.372098 1.851910 48 1 0 0.716515 0.833408 -0.512681 49 1 0 0.814010 -0.925836 -0.604810 50 1 0 -0.781608 -0.128898 -0.715000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508931 0.000000 3 O 2.359069 1.374748 0.000000 4 C 3.668158 2.370704 1.394203 0.000000 5 C 4.413589 3.061863 2.441480 1.389671 0.000000 6 C 5.762552 4.358474 3.694734 2.401023 1.385227 7 C 6.478546 5.080077 4.230704 2.840202 2.436254 8 C 5.981505 4.681340 3.699288 2.440728 2.780876 9 C 4.656196 3.448373 2.411440 1.399954 2.389933 10 H 4.593895 3.618978 2.605025 2.136086 3.366405 11 H 6.795038 5.562747 4.556303 3.415434 3.866983 12 C 7.980380 6.576385 5.730492 4.345172 3.783605 13 C 8.591503 7.180194 6.479770 5.137016 4.191413 14 C 7.904760 6.590857 5.941509 4.747988 3.561284 15 C 6.592724 5.243103 4.796542 3.679712 2.360947 16 C 7.172088 5.764263 5.614988 4.536247 3.318919 17 H 6.491479 5.101182 5.186440 4.267765 3.168805 18 H 7.883846 6.548922 6.468713 5.471776 4.173699 19 C 8.082826 6.599005 6.345346 5.110084 4.129730 20 N 9.049106 7.576907 7.099908 5.771616 4.794152 21 C 10.205805 8.760019 8.346589 7.061030 5.960991 22 H 10.702461 9.236882 8.939543 7.671119 6.611646 23 H 10.108451 8.719260 8.365642 7.161575 5.933748 24 H 10.966656 9.528554 8.994020 7.671781 6.621603 25 H 7.585989 6.078681 5.795649 4.538891 3.807675 26 H 8.749531 7.277162 7.175328 6.003885 5.051644 27 C 5.820218 4.673451 4.367390 3.628490 2.278052 28 C 6.483138 5.548383 5.026822 4.413709 3.241264 29 C 7.219602 6.232819 5.415733 4.606908 3.597998 30 C 7.879950 6.721245 5.866862 4.800838 3.774618 31 H 8.628686 7.486519 6.508314 5.410544 4.561271 32 H 7.490016 6.662637 5.746547 5.093730 4.290267 33 O 5.801885 5.164465 4.665993 4.443669 3.574288 34 C 5.807634 5.376083 5.196448 5.216111 4.366837 35 O 6.386643 5.873672 5.887944 5.817380 4.802370 36 C 5.494242 5.456237 5.315026 5.686133 5.160606 37 H 4.460568 4.549629 4.441401 5.009327 4.711965 38 H 6.150089 6.147094 5.805603 6.138369 5.673855 39 H 5.929343 6.031672 6.092704 6.547898 6.002565 40 H 7.322928 6.425028 6.029617 5.437599 4.198101 41 H 6.097303 5.021625 4.992671 4.402484 3.090000 42 O 4.374433 3.222421 2.974477 2.471942 1.365566 43 H 8.655893 7.366957 6.833594 5.701594 4.428156 44 H 9.559888 8.178379 7.398254 6.061949 5.157623 45 H 8.399342 7.080268 6.073193 4.743938 4.320630 46 H 8.546741 7.107750 6.337417 4.951492 4.527830 47 O 2.425070 1.204179 2.277943 2.707968 3.048943 48 H 1.094457 2.150963 2.588275 3.939710 4.939945 49 H 1.095316 2.143282 2.659269 3.959083 4.530466 50 H 1.090338 2.134981 3.291663 4.487596 5.112518 6 7 8 9 10 6 C 0.000000 7 C 1.383642 0.000000 8 C 2.375265 1.406126 0.000000 9 C 2.734929 2.432298 1.397478 0.000000 10 H 3.820723 3.419192 2.161913 1.085930 0.000000 11 H 3.371572 2.168046 1.087054 2.150419 2.482146 12 C 2.487565 1.516813 2.592044 3.854228 4.745979 13 C 2.829534 2.590376 3.929036 5.006951 6.005423 14 C 2.458647 2.926254 4.280999 5.017287 6.079917 15 C 1.508783 2.591256 3.822899 4.229325 5.312798 16 C 2.531115 3.387389 4.588633 5.035165 6.081055 17 H 2.780310 3.748452 4.718494 4.908356 5.886595 18 H 3.464548 4.365201 5.624089 6.065142 7.122031 19 C 3.029754 3.251421 4.433375 5.206050 6.192686 20 N 3.476341 3.358962 4.647240 5.682851 6.671287 21 C 4.700048 4.743045 6.070773 7.081787 8.092410 22 H 5.395195 5.423422 6.680881 7.673685 8.653358 23 H 4.793921 5.119746 6.506686 7.383189 8.438548 24 H 5.301336 5.156903 6.450362 7.573540 8.556335 25 H 2.767859 2.714484 3.670174 4.448482 5.360240 26 H 4.060355 4.288612 5.385671 6.117808 7.060375 27 C 2.345395 3.675496 4.627102 4.601335 5.613041 28 C 3.297526 4.405987 5.315435 5.320099 6.274945 29 C 3.290445 3.984350 4.894929 5.164673 6.097213 30 C 2.975053 3.343018 4.449824 5.069751 6.051886 31 H 3.685134 3.674254 4.663837 5.442568 6.345580 32 H 4.149137 4.709862 5.428965 5.610128 6.431908 33 O 4.103064 5.202661 5.819120 5.505972 6.309088 34 C 5.050598 6.277248 6.885193 6.436180 7.199694 35 O 5.353235 6.665599 7.425606 7.063124 7.898268 36 C 6.070536 7.218086 7.590402 6.924802 7.512715 37 H 5.797498 6.894621 7.087031 6.264263 6.748744 38 H 6.496190 7.529036 7.869658 7.260413 7.810523 39 H 6.931442 8.141856 8.542717 7.841967 8.419268 40 H 4.139425 5.254759 6.281505 6.357485 7.335369 41 H 3.222944 4.571273 5.541627 5.462917 6.453344 42 O 2.287581 3.593267 4.129790 3.693488 4.590058 43 H 3.418496 3.976141 5.352870 6.067323 7.140150 44 H 3.823127 3.448686 4.682428 5.842946 6.793588 45 H 3.160120 2.127075 2.855902 4.129081 4.911407 46 H 3.266924 2.178956 2.939148 4.278890 5.056663 47 O 4.180587 4.983433 4.775022 3.745407 4.081930 48 H 6.236988 6.756610 6.045961 4.657866 4.345065 49 H 5.914245 6.732746 6.347204 5.066619 5.097719 50 H 6.433151 7.211707 6.774009 5.484606 5.435880 11 12 13 14 15 11 H 0.000000 12 C 2.841795 0.000000 13 C 4.358209 1.557324 0.000000 14 C 4.984361 2.605999 1.564998 0.000000 15 C 4.741418 3.014496 2.491288 1.548368 0.000000 16 C 5.429117 3.621349 2.915782 2.517551 1.550080 17 H 5.617436 4.310272 3.882504 3.477995 2.183386 18 H 6.458979 4.414527 3.385581 2.776698 2.166333 19 C 5.024862 3.041048 2.446304 2.932868 2.544834 20 N 5.059577 2.491671 1.473614 2.509410 2.945690 21 C 6.480057 3.788732 2.458223 3.128904 3.813824 22 H 7.051939 4.534280 3.386716 4.115624 4.557934 23 H 7.051090 4.348337 2.862406 2.951369 3.621244 24 H 6.732729 3.958229 2.665416 3.506133 4.510809 25 H 4.197891 2.754851 2.769254 3.434351 2.861487 26 H 5.921302 4.029676 3.375425 3.884639 3.495576 27 C 5.656393 4.390828 3.945662 2.653377 1.556831 28 C 6.269630 4.926504 4.407874 2.905501 2.599301 29 C 5.685978 4.221815 3.804423 2.474237 2.862814 30 C 5.111300 3.161249 2.597554 1.507174 2.512913 31 H 5.122036 3.183902 2.787288 2.245641 3.453425 32 H 6.144184 4.958484 4.689020 3.480479 3.917485 33 O 6.789721 5.965849 5.688923 4.259394 3.780394 34 C 7.904982 7.097468 6.718770 5.241212 4.582635 35 O 8.472709 7.389779 6.805137 5.302690 4.599124 36 C 8.579030 8.176344 7.984074 6.561346 5.866387 37 H 8.065320 8.005214 8.005782 6.694789 5.846038 38 H 8.793976 8.405289 8.241544 6.823181 6.338286 39 H 9.555153 9.100678 8.825324 7.369536 6.619766 40 H 7.221227 5.586081 4.790600 3.226161 3.116422 41 H 6.579583 5.224435 4.599664 3.321664 2.221169 42 O 5.213940 4.733581 4.743920 3.720341 2.414250 43 H 6.046007 3.521099 2.156199 1.101241 2.176322 44 H 4.947136 2.152118 1.096983 2.173332 3.446127 45 H 2.878364 1.098755 2.171354 3.057105 3.738062 46 H 2.900189 1.096599 2.155900 3.496671 3.813140 47 O 5.686311 6.414554 6.895050 6.372922 4.907768 48 H 6.727949 8.268692 9.045229 8.471080 7.237421 49 H 7.208197 8.194091 8.702170 7.852051 6.615818 50 H 7.595301 8.702914 9.242456 8.553773 7.153586 16 17 18 19 20 16 C 0.000000 17 H 1.097099 0.000000 18 H 1.099108 1.766422 0.000000 19 C 1.540790 2.171993 2.185598 0.000000 20 N 2.530938 3.454157 2.892620 1.469274 0.000000 21 C 3.231608 4.204942 3.077682 2.451321 1.457299 22 H 3.651473 4.455724 3.454405 2.678342 2.088801 23 H 3.070460 4.064335 2.575570 2.828705 2.177502 24 H 4.192212 5.208841 4.063767 3.385807 2.092488 25 H 2.158925 2.427869 3.070443 1.096399 2.090309 26 H 2.179182 2.553258 2.477609 1.095428 2.089352 27 C 2.573075 2.747701 2.841276 3.931501 4.456549 28 C 3.861199 4.245338 3.930322 5.088203 5.242905 29 C 4.324205 4.942068 4.516985 5.191347 4.966023 30 C 3.858222 4.679161 4.109144 4.377270 3.873440 31 H 4.717818 5.589901 4.995460 4.968592 4.198149 32 H 5.402070 5.982589 5.595401 6.240323 5.945502 33 O 5.031757 5.195072 5.173849 6.309815 6.575267 34 C 5.567737 5.559143 5.557556 6.993590 7.425665 35 O 5.298441 5.256937 5.083600 6.800195 7.308418 36 C 6.899354 6.786310 6.982819 8.298455 8.766241 37 H 6.878299 6.654249 7.118593 8.221263 8.782627 38 H 7.515080 7.521341 7.606201 8.848499 9.163217 39 H 7.503183 7.315479 7.486340 8.965332 9.507734 40 H 4.100475 4.548244 3.865027 5.380615 5.480708 41 H 2.621453 2.605303 2.565273 4.142834 4.833432 42 O 3.310114 3.075346 3.872405 4.529399 5.264555 43 H 2.682605 3.713812 2.488284 3.169163 2.665764 44 H 3.896878 4.915006 4.186133 3.358942 2.068216 45 H 4.579787 5.301330 5.300854 4.097891 3.358996 46 H 4.055428 4.670819 4.868399 3.078954 2.520934 47 O 5.114908 4.301204 5.881540 5.929343 7.064904 48 H 7.884445 7.250459 8.672523 8.667852 9.569562 49 H 7.342944 6.747195 7.963975 8.385715 9.268542 50 H 7.542975 6.744969 8.201064 8.477442 9.561095 21 22 23 24 25 21 C 0.000000 22 H 1.095625 0.000000 23 H 1.105960 1.774668 0.000000 24 H 1.096041 1.769847 1.776292 0.000000 25 H 3.344210 3.528495 3.864498 4.141213 0.000000 26 H 2.561296 2.324778 2.950000 3.572752 1.756615 27 C 5.142377 5.868409 4.709757 5.842788 4.227560 28 C 5.764281 6.646796 5.225523 6.248818 5.454427 29 C 5.533484 6.541506 5.154918 5.778971 5.497298 30 C 4.450933 5.499658 4.234199 4.584381 4.713701 31 H 4.735482 5.814347 4.664396 4.623553 5.241712 32 H 6.498957 7.535417 6.129195 6.641253 6.491619 33 O 7.183485 8.049325 6.659531 7.671483 6.539074 34 C 7.928153 8.707394 7.289732 8.510360 7.282564 35 O 7.645009 8.337534 6.898384 8.298577 7.222622 36 C 9.360498 10.148207 8.765281 9.926401 8.470287 37 H 9.526371 10.286879 9.033741 10.129022 8.253823 38 H 9.744460 10.605012 9.160164 10.207631 9.022229 39 H 10.021590 10.757084 9.356519 10.633259 9.186406 40 H 5.729400 6.585360 5.010104 6.205215 5.931544 41 H 5.317114 5.917770 4.738285 6.121091 4.579068 42 O 6.195061 6.847312 5.924169 6.924980 4.487638 43 H 2.737224 3.725130 2.218695 3.120029 3.944292 44 H 2.543540 3.533294 2.989609 2.277433 3.739476 45 H 4.478651 5.308800 5.006603 4.416358 3.852352 46 H 3.827127 4.362991 4.609811 3.960534 2.613347 47 O 8.199122 8.560994 8.162772 9.052986 5.427121 48 H 10.802499 11.315129 10.786105 11.511324 8.072770 49 H 10.356859 10.930003 10.166197 11.084955 7.997960 50 H 10.672909 11.086585 10.549474 11.501119 7.998396 26 27 28 29 30 26 H 0.000000 27 C 4.742656 0.000000 28 C 5.954416 1.558935 0.000000 29 C 6.169546 2.585783 1.505836 0.000000 30 C 5.371215 2.985654 2.484440 1.335335 0.000000 31 H 5.959799 4.056847 3.477730 2.105651 1.089137 32 H 7.235826 3.508207 2.211242 1.087126 2.121005 33 O 7.181637 2.480415 1.442498 2.375131 3.617907 34 C 7.742984 3.076008 2.378768 3.607604 4.804769 35 O 7.414834 3.100294 2.686575 4.101157 5.140005 36 C 9.074934 4.379294 3.702078 4.696063 5.969813 37 H 9.018804 4.419938 4.008402 4.945126 6.153549 38 H 9.688294 4.945837 3.981768 4.679136 6.005812 39 H 9.661480 5.080805 4.504742 5.619857 6.876834 40 H 6.125495 2.142575 1.098446 2.137959 2.955628 41 H 4.748441 1.090189 2.169606 3.439575 3.849007 42 O 5.348071 1.462394 2.484907 3.386236 3.901467 43 H 3.903066 3.027958 3.165567 2.938510 2.128165 44 H 4.143700 4.786567 4.978609 4.140658 2.817339 45 H 5.079729 4.950504 5.183778 4.194678 3.119104 46 H 3.881575 5.269413 5.947709 5.306568 4.214824 47 O 6.475780 4.463406 5.610614 6.412118 6.768087 48 H 9.372198 6.587646 7.185454 7.752390 8.366379 49 H 9.104720 5.643893 6.074728 6.851935 7.670076 50 H 9.035487 6.354530 7.133661 8.005376 8.656055 31 32 33 34 35 31 H 0.000000 32 H 2.458026 0.000000 33 O 4.465101 2.495683 0.000000 34 C 5.709827 3.745458 1.354722 0.000000 35 O 6.123341 4.443252 2.264603 1.211865 0.000000 36 C 6.773459 4.567347 2.356566 1.509329 2.424352 37 H 6.949860 4.859407 2.664758 2.138080 3.086042 38 H 6.675679 4.300588 2.588442 2.152875 3.163368 39 H 7.719021 5.534290 3.283817 2.137021 2.581911 40 H 3.912115 2.755656 2.056349 2.509301 2.400201 41 H 4.937037 4.334785 2.952069 3.084240 2.695387 42 O 4.866498 4.091176 2.674317 3.183171 3.495186 43 H 2.800693 3.918632 4.603583 5.413327 5.263436 44 H 2.633429 4.888485 6.271706 7.349882 7.451642 45 H 2.791229 4.727283 6.129918 7.366844 7.784565 46 H 4.180293 6.053089 7.001544 8.090815 8.328909 47 O 7.604781 7.010334 5.467894 5.603708 5.867038 48 H 9.016708 7.944734 6.488143 6.624765 7.306579 49 H 8.426605 7.010412 5.194864 5.099384 5.769768 50 H 9.464608 8.341984 6.486208 6.315881 6.738060 36 37 38 39 40 36 C 0.000000 37 H 1.095303 0.000000 38 H 1.094331 1.764922 0.000000 39 H 1.090442 1.787593 1.792650 0.000000 40 H 3.955063 4.497340 4.239492 4.567150 0.000000 41 H 4.455776 4.599632 5.170332 4.946647 2.271588 42 O 4.095080 3.776068 4.754944 4.836169 3.310406 43 H 6.835063 7.115929 7.114520 7.540029 3.099749 44 H 8.616066 8.715989 8.767104 9.472930 5.256809 45 H 8.360689 8.207415 8.449621 9.343348 5.874821 46 H 9.175727 8.961473 9.447741 10.080365 6.571366 47 O 5.923459 5.144097 6.729732 6.415394 6.384455 48 H 6.229124 5.157908 6.755950 6.728252 8.096082 49 H 4.583778 3.517206 5.197182 4.996081 6.875837 50 H 6.005535 5.017202 6.766813 6.274124 7.885337 41 42 43 44 45 41 H 0.000000 42 O 2.039067 0.000000 43 H 3.387388 4.331000 0.000000 44 H 5.437017 5.678902 2.477752 0.000000 45 H 5.878639 5.281470 3.972546 2.301059 0.000000 46 H 6.014510 5.548129 4.276322 2.600100 1.754148 47 O 4.636089 3.138479 7.063646 7.951662 7.082823 48 H 6.979956 5.130344 9.302958 9.981628 8.600509 49 H 5.914680 4.265727 8.557360 9.621719 8.540652 50 H 6.466303 4.950769 9.236031 10.251691 9.211761 46 47 48 49 50 46 H 0.000000 47 O 6.848995 0.000000 48 H 8.789197 3.154568 0.000000 49 H 8.874431 3.096904 1.764350 0.000000 50 H 9.214867 2.586685 1.792021 1.786966 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.793969 -2.293085 -0.606216 2 6 0 -3.291647 -2.248373 -0.740017 3 8 0 -2.718818 -2.133545 0.504416 4 6 0 -1.332098 -2.006185 0.572138 5 6 0 -0.655540 -0.908444 0.054047 6 6 0 0.720357 -0.820791 0.188493 7 6 0 1.465087 -1.698310 0.956481 8 6 0 0.780670 -2.798651 1.502387 9 6 0 -0.590267 -2.957362 1.282644 10 1 0 -1.120893 -3.808112 1.699663 11 1 0 1.310799 -3.527085 2.110691 12 6 0 2.903891 -1.330822 1.265538 13 6 0 3.409705 -0.030272 0.574177 14 6 0 2.293759 1.055071 0.413196 15 6 0 1.208770 0.430781 -0.498125 16 6 0 1.840078 0.117141 -1.878643 17 1 0 1.099404 -0.365892 -2.528033 18 1 0 2.120118 1.065713 -2.358047 19 6 0 3.070286 -0.797536 -1.723758 20 7 0 4.042062 -0.344219 -0.719307 21 6 0 4.947939 0.689798 -1.202954 22 1 0 5.480493 0.313769 -2.083513 23 1 0 4.473055 1.647401 -1.486906 24 1 0 5.693814 0.907362 -0.429880 25 1 0 2.729638 -1.801213 -1.443258 26 1 0 3.591112 -0.901489 -2.681827 27 6 0 -0.137949 1.199100 -0.638688 28 6 0 -0.335029 2.291848 0.455541 29 6 0 0.458644 2.080924 1.717736 30 6 0 1.685388 1.553801 1.698780 31 1 0 2.264632 1.479706 2.618131 32 1 0 0.008260 2.454607 2.633901 33 8 0 -1.721395 2.412569 0.835302 34 6 0 -2.538880 3.029986 -0.051144 35 8 0 -2.159545 3.503912 -1.100007 36 6 0 -3.961999 3.033777 0.451641 37 1 0 -4.332879 2.004184 0.497206 38 1 0 -4.010240 3.444528 1.464812 39 1 0 -4.585487 3.620246 -0.223918 40 1 0 -0.039107 3.243720 -0.005927 41 1 0 -0.263379 1.659845 -1.618736 42 8 0 -1.192753 0.189701 -0.554435 43 1 0 2.756858 1.909127 -0.105321 44 1 0 4.201722 0.385017 1.209485 45 1 0 2.990669 -1.202401 2.353306 46 1 0 3.599320 -2.135509 0.998357 47 8 0 -2.664536 -2.303225 -1.766551 48 1 0 -5.091696 -3.081490 0.092077 49 1 0 -5.157922 -1.342879 -0.200800 50 1 0 -5.239535 -2.469302 -1.585632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2720027 0.1746256 0.1304116 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2685.9196336103 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 -0.000015 -0.000049 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) = -1244.94182389 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000849 0.000001826 0.000002388 2 6 0.000017646 -0.000018015 0.000004164 3 8 -0.000010344 0.000029481 0.000005515 4 6 -0.000005482 -0.000009794 -0.000004210 5 6 -0.000008550 -0.000015228 -0.000001081 6 6 0.000010324 0.000004948 -0.000008259 7 6 -0.000002090 0.000011666 -0.000001296 8 6 -0.000008017 -0.000007348 0.000002915 9 6 0.000007771 -0.000004909 0.000000671 10 1 -0.000000431 0.000000436 0.000001504 11 1 -0.000002100 0.000000151 0.000001634 12 6 -0.000007019 -0.000007169 0.000004710 13 6 -0.000010121 0.000004910 0.000002179 14 6 0.000000572 -0.000000121 -0.000001965 15 6 0.000003470 -0.000005427 -0.000006441 16 6 -0.000005581 0.000009319 0.000005081 17 1 0.000000841 -0.000001367 -0.000002096 18 1 0.000000374 -0.000002551 -0.000000903 19 6 -0.000002852 -0.000004565 0.000000138 20 7 0.000006759 -0.000006022 -0.000004564 21 6 -0.000000736 0.000001014 -0.000003140 22 1 -0.000001658 -0.000003918 -0.000001105 23 1 0.000000489 -0.000004404 -0.000001787 24 1 -0.000001911 -0.000002000 0.000000386 25 1 -0.000001666 -0.000001393 0.000001712 26 1 -0.000001485 -0.000002443 -0.000000703 27 6 -0.000004058 -0.000000108 0.000014371 28 6 0.000003698 0.000008232 -0.000019099 29 6 0.000003824 -0.000004219 -0.000004801 30 6 -0.000003287 -0.000005023 0.000001773 31 1 0.000000871 0.000000195 0.000000417 32 1 0.000000381 0.000002641 0.000001302 33 8 0.000006747 -0.000005865 0.000014258 34 6 0.000003944 0.000002890 -0.000009535 35 8 -0.000003845 -0.000002110 -0.000004860 36 6 0.000001643 0.000002003 0.000007180 37 1 -0.000001824 0.000002787 -0.000001614 38 1 0.000000838 0.000003540 -0.000000456 39 1 0.000000706 0.000002121 -0.000001537 40 1 0.000002301 -0.000001492 0.000003251 41 1 0.000002326 0.000002387 -0.000002453 42 8 0.000003496 0.000018480 0.000003958 43 1 0.000000548 -0.000004133 0.000001188 44 1 -0.000002426 -0.000003231 0.000001481 45 1 0.000003989 -0.000003377 -0.000001957 46 1 0.000002909 -0.000000769 -0.000001725 47 8 -0.000005622 0.000006447 0.000001033 48 1 0.000000702 0.000004396 0.000000062 49 1 0.000001889 0.000003467 0.000000510 50 1 0.000001198 0.000003663 0.000001803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029481 RMS 0.000005951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016476 RMS 0.000002934 Search for a local minimum. Step number 28 out of a maximum of 300 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 28 DE= -2.85D-07 DEPred=-8.64D-08 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.41D-02 DXMaxT set to 1.17D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 ITU= 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00033 0.00090 0.00388 0.00495 0.00567 Eigenvalues --- 0.00653 0.00707 0.01044 0.01171 0.01252 Eigenvalues --- 0.01447 0.01705 0.01786 0.01889 0.02103 Eigenvalues --- 0.02185 0.02387 0.02466 0.02485 0.02663 Eigenvalues --- 0.02769 0.02783 0.02819 0.02820 0.03101 Eigenvalues --- 0.03430 0.03640 0.03782 0.04218 0.04268 Eigenvalues --- 0.04426 0.04591 0.04814 0.04943 0.05008 Eigenvalues --- 0.05339 0.05385 0.05639 0.05671 0.05868 Eigenvalues --- 0.06306 0.06631 0.06846 0.06867 0.07105 Eigenvalues --- 0.07169 0.07207 0.07361 0.07420 0.07643 Eigenvalues --- 0.07972 0.08015 0.08490 0.08593 0.09426 Eigenvalues --- 0.09656 0.09817 0.10436 0.11155 0.12365 Eigenvalues --- 0.14217 0.15116 0.15672 0.15840 0.15930 Eigenvalues --- 0.15984 0.15997 0.16001 0.16012 0.16022 Eigenvalues --- 0.16030 0.16045 0.16062 0.16220 0.16576 Eigenvalues --- 0.16853 0.17597 0.18152 0.19974 0.21778 Eigenvalues --- 0.22504 0.22806 0.23605 0.23859 0.24393 Eigenvalues --- 0.24710 0.24852 0.25002 0.25211 0.25679 Eigenvalues --- 0.25834 0.26529 0.26837 0.27426 0.27603 Eigenvalues --- 0.28161 0.29179 0.30026 0.30064 0.30454 Eigenvalues --- 0.30907 0.31459 0.31763 0.31828 0.31934 Eigenvalues --- 0.31960 0.31997 0.32040 0.32076 0.32109 Eigenvalues --- 0.32123 0.32151 0.32160 0.32166 0.32201 Eigenvalues --- 0.32224 0.32240 0.32280 0.32374 0.32666 Eigenvalues --- 0.32831 0.33324 0.33343 0.33399 0.33530 Eigenvalues --- 0.33998 0.35013 0.35956 0.37270 0.38875 Eigenvalues --- 0.41714 0.45890 0.47647 0.50033 0.51837 Eigenvalues --- 0.52543 0.53650 0.54291 0.55171 0.55741 Eigenvalues --- 0.55974 0.61046 0.99442 1.00506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.17007759D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43998 -0.31013 -0.46499 0.42922 -0.09409 Iteration 1 RMS(Cart)= 0.00077341 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85147 0.00000 0.00001 0.00000 0.00000 2.85147 R2 2.06822 0.00000 0.00001 0.00001 0.00001 2.06824 R3 2.06985 0.00000 -0.00001 0.00000 -0.00001 2.06984 R4 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R5 2.59790 -0.00001 -0.00004 -0.00001 -0.00005 2.59785 R6 2.27557 0.00000 0.00001 0.00000 0.00001 2.27558 R7 2.63466 -0.00001 -0.00002 -0.00001 -0.00003 2.63463 R8 2.62610 0.00000 0.00004 0.00000 0.00004 2.62613 R9 2.64553 -0.00001 0.00001 -0.00001 0.00000 2.64553 R10 2.61770 0.00000 0.00000 0.00000 0.00000 2.61770 R11 2.58055 -0.00001 -0.00005 -0.00001 -0.00006 2.58049 R12 2.61470 0.00000 0.00001 -0.00001 0.00000 2.61471 R13 2.85119 0.00000 -0.00002 0.00001 -0.00001 2.85118 R14 2.65719 -0.00001 -0.00001 -0.00002 -0.00002 2.65717 R15 2.86636 0.00000 0.00001 0.00000 0.00002 2.86638 R16 2.64085 -0.00001 0.00000 -0.00001 -0.00001 2.64084 R17 2.05424 0.00000 0.00000 0.00000 0.00000 2.05423 R18 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R19 2.94292 0.00000 -0.00004 0.00000 -0.00004 2.94287 R20 2.07635 0.00000 0.00001 0.00001 0.00002 2.07636 R21 2.07227 0.00000 -0.00001 -0.00001 -0.00001 2.07226 R22 2.95742 0.00000 0.00002 -0.00001 0.00002 2.95743 R23 2.78473 -0.00001 -0.00002 -0.00001 -0.00002 2.78470 R24 2.07300 0.00000 0.00000 0.00000 0.00000 2.07300 R25 2.92599 0.00000 0.00001 0.00001 0.00002 2.92601 R26 2.84815 0.00000 0.00001 0.00002 0.00002 2.84817 R27 2.08104 0.00000 0.00001 0.00000 0.00001 2.08105 R28 2.92923 0.00000 0.00001 0.00000 0.00002 2.92924 R29 2.94198 -0.00001 0.00002 -0.00004 -0.00001 2.94197 R30 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R31 2.07701 0.00000 0.00000 0.00000 0.00000 2.07702 R32 2.91167 0.00000 0.00000 -0.00001 -0.00001 2.91166 R33 2.77653 0.00000 -0.00004 0.00002 -0.00002 2.77651 R34 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R35 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R36 2.75390 0.00000 0.00000 0.00001 0.00000 2.75390 R37 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R38 2.08996 0.00000 0.00001 0.00000 0.00000 2.08996 R39 2.07122 0.00000 -0.00001 0.00000 0.00000 2.07121 R40 2.94596 0.00001 -0.00005 0.00003 -0.00002 2.94594 R41 2.06016 0.00000 0.00000 -0.00001 -0.00001 2.06015 R42 2.76352 0.00001 0.00000 0.00002 0.00002 2.76354 R43 2.84562 0.00000 0.00003 0.00000 0.00002 2.84564 R44 2.72593 -0.00001 -0.00011 0.00001 -0.00010 2.72583 R45 2.07576 0.00000 0.00001 0.00000 0.00002 2.07578 R46 2.52342 0.00000 0.00000 0.00001 0.00001 2.52343 R47 2.05437 0.00000 0.00000 -0.00001 0.00000 2.05437 R48 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R49 2.56005 0.00001 0.00004 -0.00001 0.00003 2.56008 R50 2.29009 0.00000 0.00000 0.00000 0.00000 2.29009 R51 2.85222 -0.00001 -0.00003 0.00000 -0.00004 2.85218 R52 2.06982 0.00000 0.00000 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-0.00010 -0.00018 -2.71944 D83 0.42440 0.00000 -0.00013 -0.00010 -0.00023 0.42416 D84 -0.61178 0.00000 -0.00010 -0.00012 -0.00022 -0.61200 D85 2.53188 0.00000 -0.00015 -0.00012 -0.00027 2.53161 D86 1.47886 0.00000 -0.00009 -0.00012 -0.00021 1.47866 D87 -1.66066 0.00000 -0.00015 -0.00011 -0.00026 -1.66092 D88 1.04232 0.00000 -0.00003 -0.00001 -0.00004 1.04229 D89 3.08131 0.00000 -0.00005 -0.00002 -0.00007 3.08124 D90 -1.07771 0.00000 -0.00006 -0.00001 -0.00007 -1.07778 D91 3.09985 0.00000 -0.00001 -0.00001 -0.00002 3.09983 D92 -1.14436 0.00000 -0.00003 -0.00002 -0.00005 -1.14441 D93 0.97982 0.00000 -0.00004 -0.00001 -0.00005 0.97976 D94 -0.89321 0.00000 -0.00004 0.00000 -0.00004 -0.89325 D95 1.14577 0.00000 -0.00006 -0.00001 -0.00007 1.14570 D96 -3.01324 0.00000 -0.00007 0.00000 -0.00007 -3.01332 D97 1.74185 0.00000 0.00025 0.00012 0.00036 1.74221 D98 -2.37871 0.00000 0.00024 0.00005 0.00030 -2.37842 D99 -0.37800 0.00000 0.00028 0.00001 0.00029 -0.37771 D100 -0.26807 0.00000 0.00021 0.00013 0.00034 -0.26773 D101 1.89455 0.00000 0.00021 0.00006 0.00027 1.89482 D102 -2.38793 0.00000 0.00025 0.00002 0.00027 -2.38766 D103 -2.47787 0.00000 0.00025 0.00009 0.00034 -2.47752 D104 -0.31524 0.00000 0.00025 0.00002 0.00027 -0.31497 D105 1.68547 0.00000 0.00029 -0.00002 0.00027 1.68574 D106 -0.86937 0.00000 0.00009 -0.00001 0.00008 -0.86929 D107 1.24487 0.00000 0.00011 -0.00001 0.00011 1.24498 D108 -3.00476 0.00000 0.00011 -0.00001 0.00009 -3.00466 D109 -2.99198 0.00000 0.00006 0.00001 0.00007 -2.99192 D110 -0.87774 0.00000 0.00008 0.00001 0.00009 -0.87765 D111 1.15582 0.00000 0.00007 0.00001 0.00008 1.15590 D112 1.23277 0.00000 0.00006 0.00000 0.00007 1.23284 D113 -2.93618 0.00000 0.00008 0.00001 0.00009 -2.93608 D114 -0.90261 0.00000 0.00007 0.00000 0.00008 -0.90253 D115 0.87573 0.00000 -0.00006 0.00003 -0.00003 0.87570 D116 -1.42016 0.00000 -0.00007 0.00002 -0.00005 -1.42022 D117 -1.24318 0.00000 -0.00007 0.00002 -0.00005 -1.24324 D118 2.74411 0.00000 -0.00009 0.00001 -0.00008 2.74403 D119 3.03134 0.00000 -0.00009 0.00003 -0.00006 3.03128 D120 0.73544 0.00000 -0.00010 0.00002 -0.00008 0.73536 D121 2.99714 0.00000 -0.00025 0.00010 -0.00015 2.99700 D122 -1.17251 0.00000 -0.00024 0.00009 -0.00015 -1.17265 D123 0.94724 0.00000 -0.00025 0.00011 -0.00014 0.94709 D124 -1.00346 0.00000 -0.00022 0.00011 -0.00011 -1.00357 D125 1.11008 0.00000 -0.00021 0.00010 -0.00011 1.10997 D126 -3.05337 0.00000 -0.00022 0.00011 -0.00011 -3.05348 D127 -0.40276 0.00000 -0.00035 -0.00023 -0.00058 -0.40334 D128 -2.53941 0.00000 -0.00036 -0.00034 -0.00070 -2.54011 D129 1.71092 0.00000 -0.00048 -0.00028 -0.00076 1.71016 D130 -2.60538 0.00000 -0.00032 -0.00018 -0.00050 -2.60588 D131 1.54116 0.00000 -0.00034 -0.00029 -0.00062 1.54054 D132 -0.49170 0.00000 -0.00045 -0.00023 -0.00068 -0.49238 D133 1.67243 0.00000 -0.00035 -0.00017 -0.00051 1.67192 D134 -0.46421 0.00000 -0.00036 -0.00027 -0.00064 -0.46485 D135 -2.49707 0.00000 -0.00048 -0.00022 -0.00070 -2.49777 D136 0.35509 0.00000 -0.00043 -0.00002 -0.00046 0.35463 D137 -1.79198 0.00000 -0.00040 -0.00006 -0.00046 -1.79244 D138 2.44702 0.00000 -0.00043 -0.00005 -0.00048 2.44654 D139 0.62013 0.00000 0.00030 0.00016 0.00045 0.62058 D140 -2.60343 0.00000 0.00031 0.00016 0.00047 -2.60296 D141 2.79467 0.00000 0.00029 0.00028 0.00058 2.79525 D142 -0.42889 0.00000 0.00031 0.00029 0.00059 -0.42829 D143 -1.46291 0.00000 0.00040 0.00022 0.00062 -1.46229 D144 1.59671 0.00000 0.00041 0.00022 0.00064 1.59735 D145 -1.29587 0.00000 -0.00004 0.00009 0.00005 -1.29582 D146 2.77466 0.00000 0.00000 0.00002 0.00003 2.77468 D147 0.72516 0.00000 0.00000 0.00006 0.00006 0.72522 D148 -0.07582 0.00000 -0.00005 0.00002 -0.00002 -0.07585 D149 3.06367 0.00000 0.00001 0.00002 0.00003 3.06370 D150 -3.13071 0.00000 -0.00006 0.00002 -0.00004 -3.13075 D151 0.00879 0.00000 0.00000 0.00001 0.00001 0.00880 D152 -0.03678 0.00000 -0.00015 0.00002 -0.00013 -0.03691 D153 3.10136 0.00000 -0.00012 -0.00003 -0.00015 3.10121 D154 -1.14133 0.00000 -0.00004 -0.00010 -0.00014 -1.14147 D155 0.91891 0.00000 -0.00004 -0.00008 -0.00011 0.91879 D156 3.04292 0.00000 -0.00005 -0.00007 -0.00012 3.04280 D157 1.99673 0.00000 -0.00001 -0.00015 -0.00016 1.99657 D158 -2.22621 0.00000 0.00000 -0.00013 -0.00014 -2.22635 D159 -0.10220 0.00000 -0.00002 -0.00013 -0.00014 -0.10234 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004590 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-2.651171D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201262 -0.092916 -0.243124 2 6 0 0.041333 -0.190876 1.254109 3 8 0 1.264954 -0.038104 1.861788 4 6 0 1.322911 -0.170387 3.248475 5 6 0 1.041235 -1.365967 3.898464 6 6 0 1.155855 -1.444426 5.276708 7 6 0 1.692744 -0.432162 6.052300 8 6 0 2.001198 0.772141 5.395286 9 6 0 1.787640 0.901169 4.020265 10 1 0 2.021217 1.831212 3.510652 11 1 0 2.420652 1.607482 5.950216 12 6 0 2.037713 -0.746524 7.495533 13 6 0 1.635641 -2.174950 7.967895 14 6 0 1.745796 -3.250879 6.836750 15 6 0 0.748162 -2.823785 5.732305 16 6 0 -0.683454 -2.830461 6.326615 17 1 0 -1.403529 -2.489383 5.572437 18 1 0 -0.950156 -3.865453 6.582945 19 6 0 -0.765059 -1.924296 7.570087 20 7 0 0.288834 -2.162347 8.565767 21 6 0 0.020529 -3.291827 9.446682 22 1 0 -0.934531 -3.126506 9.957489 23 1 0 -0.034079 -4.280486 8.954013 24 1 0 0.802951 -3.346965 10.212240 25 1 0 -0.702960 -0.878116 7.247996 26 1 0 -1.735768 -2.041325 8.064042 27 6 0 0.814589 -3.582236 4.374349 28 6 0 2.126441 -4.405782 4.198124 29 6 0 3.290706 -3.936200 5.029726 30 6 0 3.124819 -3.445875 6.260658 31 1 0 3.990196 -3.181407 6.866793 32 1 0 4.277859 -4.092705 4.602088 33 8 0 2.559130 -4.418812 2.822167 34 6 0 1.850992 -5.202371 1.973702 35 8 0 0.922112 -5.900280 2.318264 36 6 0 2.378893 -5.073648 0.565595 37 1 0 2.207045 -4.053394 0.206097 38 1 0 3.458386 -5.251738 0.542386 39 1 0 1.864734 -5.783988 -0.082574 40 1 0 1.877342 -5.440069 4.471625 41 1 0 -0.037044 -4.244139 4.215895 42 8 0 0.703050 -2.561883 3.332686 43 1 0 1.415505 -4.205216 7.275944 44 1 0 2.325799 -2.453824 8.773678 45 1 0 3.124590 -0.635164 7.612059 46 1 0 1.582869 -0.031266 8.191261 47 8 0 -0.988085 -0.373824 1.851511 48 1 0 0.715179 0.835180 -0.512156 49 1 0 0.816439 -0.923816 -0.604882 50 1 0 -0.780841 -0.130176 -0.715266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508933 0.000000 3 O 2.359045 1.374722 0.000000 4 C 3.668154 2.370729 1.394188 0.000000 5 C 4.413498 3.061577 2.441582 1.389690 0.000000 6 C 5.762497 4.358308 3.694770 2.401002 1.385226 7 C 6.478577 5.080159 4.230683 2.840201 2.436281 8 C 5.981618 4.681646 3.699211 2.440744 2.780918 9 C 4.656317 3.448735 2.411319 1.399952 2.389949 10 H 4.594054 3.619498 2.604809 2.136063 3.366409 11 H 6.795182 5.563153 4.556187 3.415444 3.867024 12 C 7.980386 6.576446 5.730454 4.345156 3.783593 13 C 8.591457 7.180061 6.479820 5.137022 4.191424 14 C 7.904614 6.590500 5.941665 4.748050 3.561295 15 C 6.592609 5.242714 4.796665 3.679710 2.360952 16 C 7.172053 5.763943 5.615001 4.536126 3.318917 17 H 6.491468 5.100854 5.186375 4.267554 3.168773 18 H 7.883718 6.548439 6.468743 5.471657 4.173668 19 C 8.082944 6.598983 6.345341 5.110004 4.129799 20 N 9.049131 7.576826 7.099899 5.771553 4.794168 21 C 10.205784 8.759827 8.346612 7.060974 5.960998 22 H 10.702579 9.236831 8.939594 7.671086 6.611727 23 H 10.108335 8.718894 8.365701 7.161529 5.933742 24 H 10.966562 9.528329 8.994001 7.671703 6.621548 25 H 7.586240 6.078894 5.795649 4.538855 3.807831 26 H 8.749708 7.277185 7.175318 6.003800 5.051722 27 C 5.820016 4.672809 4.367684 3.628594 2.278088 28 C 6.483194 5.548002 5.027647 4.414302 3.241596 29 C 7.219310 6.232267 5.416148 4.607214 3.598052 30 C 7.879638 6.720746 5.867032 4.800931 3.774560 31 H 8.628193 7.485921 6.508255 5.410442 4.561050 32 H 7.489528 6.661935 5.746880 5.093973 4.290212 33 O 5.802493 5.164644 4.667742 4.445119 3.575232 34 C 5.808826 5.376593 5.198617 5.217736 4.367884 35 O 6.387943 5.874137 5.889908 5.818728 4.803251 36 C 5.495798 5.457078 5.317676 5.688138 5.161807 37 H 4.462102 4.550569 4.444255 5.011536 4.713274 38 H 6.151368 6.147773 5.808093 6.140300 5.674953 39 H 5.931376 6.032778 6.095528 6.549960 6.003810 40 H 7.323261 6.424746 6.030547 5.438109 4.198321 41 H 6.096909 5.020683 4.992770 4.402367 3.089875 42 O 4.374243 3.221804 2.974683 2.471957 1.365537 43 H 8.655737 7.366530 6.833782 5.701660 4.428181 44 H 9.559825 8.178241 7.398333 6.061991 5.157640 45 H 8.399034 7.080070 6.072919 4.743725 4.320327 46 H 8.547016 7.108156 6.337456 4.951572 4.528013 47 O 2.425067 1.204184 2.277937 2.708061 3.048361 48 H 1.094464 2.150942 2.588529 3.939904 4.940134 49 H 1.095311 2.143324 2.658968 3.958855 4.530581 50 H 1.090336 2.134969 3.291650 4.487609 5.112108 6 7 8 9 10 6 C 0.000000 7 C 1.383644 0.000000 8 C 2.375254 1.406115 0.000000 9 C 2.734888 2.432271 1.397475 0.000000 10 H 3.820681 3.419171 2.161914 1.085930 0.000000 11 H 3.371567 2.168045 1.087053 2.150417 2.482151 12 C 2.487554 1.516821 2.592049 3.854207 4.745974 13 C 2.829549 2.590381 3.929033 5.006934 6.005415 14 C 2.458665 2.926319 4.281091 5.017354 6.080003 15 C 1.508779 2.591233 3.822874 4.229287 5.312758 16 C 2.531098 3.387241 4.588406 5.034939 6.080796 17 H 2.780259 3.748244 4.718166 4.908018 5.886203 18 H 3.464521 4.365087 5.623904 6.064943 7.121799 19 C 3.029814 3.251297 4.433138 5.205839 6.192429 20 N 3.476355 3.358872 4.647082 5.682705 6.671121 21 C 4.700057 4.742975 6.070642 7.081659 8.092263 22 H 5.395259 5.423335 6.680693 7.673526 8.653157 23 H 4.793928 5.119712 6.506607 7.383093 8.438440 24 H 5.301289 5.156831 6.450262 7.573427 8.556224 25 H 2.768009 2.714398 3.669925 4.448279 5.359975 26 H 4.060419 4.288497 5.385422 6.117582 7.060087 27 C 2.345409 3.675546 4.627197 4.601426 5.613139 28 C 3.297728 4.406327 5.315992 5.320728 6.275650 29 C 3.290522 3.984649 4.895401 5.165110 6.097724 30 C 2.975025 3.343160 4.450063 5.069931 6.052117 31 H 3.684965 3.674240 4.663904 5.442555 6.345622 32 H 4.149145 4.710150 5.429464 5.610569 6.432454 33 O 4.103770 5.203630 5.820500 5.507525 6.310797 34 C 5.051259 6.278128 6.886551 6.437828 7.201560 35 O 5.353659 6.666124 7.426553 7.064393 7.899733 36 C 6.071381 7.219289 7.592221 6.926960 7.515211 37 H 5.798518 6.896080 7.089135 6.266695 6.751533 38 H 6.497005 7.530269 7.871540 7.262595 7.813081 39 H 6.932259 8.142991 8.544495 7.844142 8.421819 40 H 4.139308 5.254688 6.281723 6.357914 7.335918 41 H 3.222845 4.571184 5.541522 5.462778 6.453193 42 O 2.287568 3.593259 4.129797 3.693485 4.590045 43 H 3.418527 3.976192 5.352943 6.067380 7.140222 44 H 3.823147 3.448735 4.682494 5.842989 6.793655 45 H 3.159855 2.127026 2.855977 4.129011 4.911413 46 H 3.267106 2.178978 2.939037 4.278852 5.056587 47 O 4.180268 4.983661 4.775708 3.746165 4.082992 48 H 6.237126 6.756765 6.046129 4.658043 4.345204 49 H 5.914334 6.732586 6.346805 5.066142 5.096988 50 H 6.432869 7.211780 6.774419 5.485073 5.436631 11 12 13 14 15 11 H 0.000000 12 C 2.841829 0.000000 13 C 4.358218 1.557302 0.000000 14 C 4.984481 2.605956 1.565006 0.000000 15 C 4.741396 3.014453 2.491278 1.548380 0.000000 16 C 5.428857 3.621314 2.915767 2.517588 1.550089 17 H 5.617062 4.310221 3.882479 3.478019 2.183382 18 H 6.458770 4.414510 3.385592 2.776738 2.166321 19 C 5.024559 3.041091 2.446311 2.932916 2.544869 20 N 5.059385 2.491693 1.473601 2.509410 2.945673 21 C 6.479899 3.788744 2.458213 3.128892 3.813805 22 H 7.051676 4.534289 3.386700 4.115658 4.557991 23 H 7.051005 4.348376 2.862460 2.951414 3.621226 24 H 6.732634 3.958210 2.665348 3.506012 4.510714 25 H 4.197545 2.754973 2.769312 3.434463 2.861591 26 H 5.920970 4.029748 3.375427 3.884657 3.495590 27 C 5.656497 4.390795 3.945649 2.653368 1.556825 28 C 6.270226 4.926556 4.407796 2.905346 2.599246 29 C 5.686538 4.221876 3.804481 2.474217 2.862799 30 C 5.111619 3.161205 2.597606 1.507186 2.512897 31 H 5.122211 3.183734 2.787348 2.245676 3.453367 32 H 6.144819 4.958549 4.689110 3.480478 3.917436 33 O 6.791177 5.966400 5.689135 4.259396 3.780558 34 C 7.906407 7.097891 6.718779 5.241051 4.582685 35 O 8.473676 7.389850 6.804816 5.302310 4.598995 36 C 8.580990 8.177069 7.984292 6.561302 5.866521 37 H 8.067592 8.006244 8.006282 6.694948 5.846302 38 H 8.796045 8.406040 8.241795 6.823153 6.338417 39 H 9.557062 9.101301 8.825399 7.369384 6.619845 40 H 7.221454 5.585616 4.789919 3.225472 3.115976 41 H 6.579484 5.224362 4.599665 3.321741 2.221138 42 O 5.213945 4.733514 4.743902 3.720282 2.414291 43 H 6.046101 3.521067 2.156209 1.101246 2.176355 44 H 4.947236 2.152097 1.096984 2.173336 3.446122 45 H 2.878665 1.098763 2.171296 3.056819 3.737772 46 H 2.899941 1.096592 2.155936 3.496735 3.813314 47 O 5.687217 6.414775 6.894791 6.372139 4.906875 48 H 6.728100 8.268855 9.045407 8.471391 7.237569 49 H 7.207654 8.193880 8.702237 7.852186 6.616229 50 H 7.595898 8.702951 9.242173 8.553107 7.152940 16 17 18 19 20 16 C 0.000000 17 H 1.097099 0.000000 18 H 1.099110 1.766421 0.000000 19 C 1.540784 2.171998 2.185589 0.000000 20 N 2.530913 3.454138 2.892619 1.469264 0.000000 21 C 3.231605 4.204953 3.077704 2.451305 1.457300 22 H 3.651565 4.455847 3.454539 2.678380 2.088807 23 H 3.070420 4.064296 2.575541 2.828642 2.177503 24 H 4.192166 5.208817 4.063741 3.385796 2.092488 25 H 2.158929 2.427855 3.070437 1.096399 2.090317 26 H 2.179163 2.553279 2.477555 1.095429 2.089351 27 C 2.573061 2.747688 2.841202 3.931512 4.456510 28 C 3.861039 4.245234 3.929984 5.088092 5.242719 29 C 4.324181 4.942030 4.516902 5.191380 4.966023 30 C 3.858242 4.679152 4.109177 4.377323 3.873472 31 H 4.717835 5.589860 4.995555 4.968642 4.198223 32 H 5.402026 5.982507 5.595317 6.240355 5.945533 33 O 5.031737 5.195128 5.173466 6.309959 6.575319 34 C 5.567515 5.559056 5.556878 6.993498 7.425456 35 O 5.297972 5.256659 5.082657 6.799752 7.307836 36 C 6.899219 6.786281 6.982178 8.298540 8.766230 37 H 6.878320 6.654320 7.118105 8.221606 8.782919 38 H 7.514967 7.521319 7.605615 8.848612 9.163244 39 H 7.502952 7.315402 7.485554 8.965280 9.507552 40 H 4.099844 4.547796 3.864173 5.379908 5.479856 41 H 2.621350 2.605121 2.565171 4.142739 4.833368 42 O 3.310308 3.075616 3.872540 4.529617 5.264631 43 H 2.682687 3.713889 2.488380 3.169223 2.665773 44 H 3.896867 4.914987 4.186154 3.358933 2.068190 45 H 4.579617 5.301137 5.300697 4.097925 3.359071 46 H 4.055690 4.671098 4.868664 3.079316 2.521169 47 O 5.114139 4.300404 5.880423 5.929233 7.064741 48 H 7.884281 7.250097 8.672355 8.667667 9.569515 49 H 7.343748 6.748224 7.964857 8.386430 9.268934 50 H 7.542487 6.744539 8.200296 8.477393 9.560936 21 22 23 24 25 21 C 0.000000 22 H 1.095626 0.000000 23 H 1.105962 1.774669 0.000000 24 H 1.096039 1.769843 1.776292 0.000000 25 H 3.344197 3.528489 3.864456 4.141223 0.000000 26 H 2.561256 2.324810 2.949854 3.572750 1.756610 27 C 5.142317 5.868438 4.709682 5.842641 4.227654 28 C 5.763950 6.646532 5.225134 6.248385 5.454508 29 C 5.533424 6.541490 5.154877 5.778804 5.497452 30 C 4.450966 5.499717 4.234309 4.584306 4.713822 31 H 4.735639 5.814496 4.664681 4.623630 5.241773 32 H 6.498950 7.535442 6.129218 6.641154 6.491762 33 O 7.183230 8.049134 6.659084 7.671128 6.539551 34 C 7.927559 8.706849 7.288902 8.509666 7.282858 35 O 7.644031 8.336588 6.897187 8.297497 7.222551 36 C 9.360047 10.147799 8.764536 9.925865 8.470820 37 H 9.526239 10.286801 9.033284 10.128841 8.254626 38 H 9.744054 10.604645 9.159481 10.207133 9.022781 39 H 10.020912 10.756438 9.355528 10.632481 9.186832 40 H 5.728341 6.584369 5.008988 6.204036 5.931072 41 H 5.317081 5.917812 4.738258 6.121002 4.578995 42 O 6.195127 6.847517 5.924211 6.924926 4.487938 43 H 2.737214 3.725181 2.218755 3.119880 3.944397 44 H 2.543511 3.533223 2.989688 2.277329 3.739511 45 H 4.478715 5.308888 5.006635 4.416426 3.852493 46 H 3.827303 4.363184 4.610009 3.960618 2.613794 47 O 8.198698 8.560783 8.161964 9.052577 5.427491 48 H 10.802461 11.315033 10.786092 11.511329 8.072574 49 H 10.357359 10.930756 10.166764 11.085214 7.998647 50 H 10.672555 11.086448 10.548824 11.500718 7.998689 26 27 28 29 30 26 H 0.000000 27 C 4.742632 0.000000 28 C 5.954212 1.558923 0.000000 29 C 6.169528 2.585723 1.505849 0.000000 30 C 5.371245 2.985618 2.484396 1.335339 0.000000 31 H 5.959854 4.056775 3.477711 2.105663 1.089138 32 H 7.235814 3.508088 2.211290 1.087124 2.121024 33 O 7.181633 2.480434 1.442445 2.375170 3.617987 34 C 7.742693 3.076049 2.378755 3.607665 4.804779 35 O 7.414163 3.100383 2.686597 4.101204 5.139892 36 C 9.074808 4.379266 3.702033 4.696132 5.969907 37 H 9.018952 4.419870 4.008360 4.945245 6.153787 38 H 9.688204 4.945790 3.981725 4.679206 6.005917 39 H 9.661185 5.080815 4.504699 5.619904 6.876858 40 H 6.124662 2.142534 1.098455 2.137919 2.955275 41 H 4.748294 1.090185 2.169588 3.439632 3.849112 42 O 5.348322 1.462403 2.484953 3.385951 3.901209 43 H 3.903082 3.027946 3.165222 2.938409 2.128183 44 H 4.143678 4.786560 4.978512 4.140733 2.817423 45 H 5.079829 4.950161 5.183513 4.194387 3.118715 46 H 3.881994 5.269578 5.947857 5.306650 4.214783 47 O 6.475733 4.461866 5.609237 6.410899 6.767130 48 H 9.371904 6.587972 7.186521 7.753184 8.366887 49 H 9.105648 5.644462 6.075283 6.851662 7.669749 50 H 9.035520 6.353448 7.132636 8.004265 8.655146 31 32 33 34 35 31 H 0.000000 32 H 2.458070 0.000000 33 O 4.465213 2.495695 0.000000 34 C 5.709889 3.745591 1.354738 0.000000 35 O 6.123278 4.443446 2.264618 1.211866 0.000000 36 C 6.773624 4.567450 2.356568 1.509310 2.424331 37 H 6.950170 4.859480 2.664829 2.138071 3.085983 38 H 6.675868 4.300706 2.588402 2.152863 3.163390 39 H 7.719114 5.534407 3.283810 2.136993 2.581876 40 H 3.911846 2.755883 2.056335 2.509345 2.400254 41 H 4.937138 4.334797 2.951798 3.083880 2.695140 42 O 4.866114 4.090729 2.674668 3.183832 3.495988 43 H 2.800826 3.918576 4.603220 5.412738 5.262629 44 H 2.633592 4.888623 6.271851 7.349804 7.451225 45 H 2.790708 4.727002 6.130155 7.366987 7.784383 46 H 4.180052 6.053134 7.002201 8.091369 8.329107 47 O 7.603871 7.008988 5.466885 5.602691 5.865869 48 H 9.017073 7.945579 6.490169 6.627336 7.308934 49 H 8.425876 7.009695 5.195828 5.101513 5.772447 50 H 9.463638 8.340644 6.485464 6.315399 6.737689 36 37 38 39 40 36 C 0.000000 37 H 1.095303 0.000000 38 H 1.094331 1.764929 0.000000 39 H 1.090442 1.787586 1.792650 0.000000 40 H 3.955110 4.497366 4.239586 4.567183 0.000000 41 H 4.455281 4.598999 5.169908 4.946183 2.271677 42 O 4.095633 3.776528 4.755310 4.836886 3.310604 43 H 6.834550 7.115639 7.114026 7.539370 3.098767 44 H 8.616202 8.716431 8.767282 9.472897 5.256085 45 H 8.361152 8.208194 8.450115 9.343714 5.874101 46 H 9.176604 8.962698 9.448607 10.081151 6.570964 47 O 5.922708 5.143488 6.728964 6.414759 6.382985 48 H 6.232475 5.161367 6.759276 6.731969 8.097373 49 H 4.586108 3.519337 5.198752 4.999301 6.876990 50 H 6.005202 5.016773 6.766323 6.274151 7.884462 41 42 43 44 45 41 H 0.000000 42 O 2.039064 0.000000 43 H 3.387523 4.330984 0.000000 44 H 5.437062 5.678855 2.477744 0.000000 45 H 5.878313 5.281017 3.972306 2.301076 0.000000 46 H 6.014646 5.548321 4.276410 2.599989 1.754158 47 O 4.634018 3.137103 7.062668 7.951391 7.082817 48 H 6.979956 5.130594 9.303255 9.981901 8.600584 49 H 5.915477 4.266212 8.557680 9.621668 8.539848 50 H 6.464850 4.949853 9.235222 10.251371 9.211501 46 47 48 49 50 46 H 0.000000 47 O 6.849787 0.000000 48 H 8.789373 3.154318 0.000000 49 H 8.874469 3.097203 1.764347 0.000000 50 H 9.215375 2.586631 1.791994 1.786995 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.793778 -2.293849 -0.605838 2 6 0 -3.291524 -2.248256 -0.740131 3 8 0 -2.718297 -2.135163 0.504248 4 6 0 -1.331635 -2.007225 0.571773 5 6 0 -0.655471 -0.909000 0.054143 6 6 0 0.720420 -0.821070 0.188468 7 6 0 1.465500 -1.698721 0.955967 8 6 0 0.781480 -2.799519 1.501422 9 6 0 -0.589434 -2.958502 1.281758 10 1 0 -1.119781 -3.809604 1.698412 11 1 0 1.311883 -3.528097 2.109312 12 6 0 2.904161 -1.330796 1.265211 13 6 0 3.409634 -0.030015 0.574085 14 6 0 2.293415 1.055118 0.413499 15 6 0 1.208494 0.430774 -0.497887 16 6 0 1.839745 0.117571 -1.878539 17 1 0 1.099113 -0.365507 -2.527944 18 1 0 2.119468 1.066330 -2.357763 19 6 0 3.070222 -0.796796 -1.724020 20 7 0 4.041939 -0.343473 -0.719529 21 6 0 4.947513 0.690892 -1.203001 22 1 0 5.480189 0.315170 -2.083618 23 1 0 4.472344 1.648402 -1.486798 24 1 0 5.693318 0.908550 -0.429889 25 1 0 2.729893 -1.800660 -1.443799 26 1 0 3.590987 -0.900310 -2.682171 27 6 0 -0.138388 1.198841 -0.638183 28 6 0 -0.335330 2.291617 0.456027 29 6 0 0.458175 2.080378 1.718291 30 6 0 1.684971 1.553369 1.699248 31 1 0 2.264152 1.478981 2.618616 32 1 0 0.007657 2.453703 2.634533 33 8 0 -1.721655 2.412887 0.835559 34 6 0 -2.538802 3.030597 -0.051019 35 8 0 -2.159129 3.504466 -1.099787 36 6 0 -3.962004 3.034758 0.451470 37 1 0 -4.333242 2.005283 0.496762 38 1 0 -4.010328 3.445350 1.464702 39 1 0 -4.585151 3.621554 -0.224121 40 1 0 -0.038911 3.243374 -0.005380 41 1 0 -0.264078 1.659529 -1.618220 42 8 0 -1.193041 0.189290 -0.553698 43 1 0 2.756272 1.909425 -0.104830 44 1 0 4.201626 0.385303 1.209408 45 1 0 2.990673 -1.202375 2.353009 46 1 0 3.599885 -2.135256 0.998143 47 8 0 -2.664781 -2.301357 -1.766988 48 1 0 -5.090891 -3.084003 0.090747 49 1 0 -5.157989 -1.344751 -0.198076 50 1 0 -5.239645 -2.468053 -1.585475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2719487 0.1746404 0.1304045 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2685.8914201738 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000016 -0.000038 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1244.94182402 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000196 0.000001451 0.000001315 2 6 0.000000723 -0.000004744 -0.000000483 3 8 0.000000137 0.000012290 0.000003894 4 6 -0.000001291 -0.000006813 0.000002214 5 6 -0.000000381 0.000001072 -0.000000939 6 6 -0.000001023 0.000007207 0.000001744 7 6 0.000001547 0.000000205 0.000000215 8 6 -0.000004363 -0.000003956 -0.000000043 9 6 0.000003733 -0.000001062 0.000003529 10 1 -0.000000561 0.000000899 0.000002411 11 1 -0.000000155 0.000000103 0.000002263 12 6 -0.000002607 -0.000001569 -0.000000230 13 6 -0.000004425 -0.000002340 0.000000246 14 6 -0.000000321 0.000001169 -0.000002734 15 6 0.000005074 -0.000007484 -0.000006841 16 6 -0.000002217 0.000002201 0.000002454 17 1 0.000000439 -0.000001170 -0.000001850 18 1 -0.000000455 -0.000001664 -0.000000606 19 6 -0.000004640 -0.000002335 -0.000004431 20 7 0.000004601 -0.000003249 0.000001721 21 6 -0.000001200 0.000000160 -0.000003353 22 1 -0.000001738 -0.000003936 -0.000001852 23 1 0.000000825 -0.000003243 -0.000000835 24 1 -0.000001381 -0.000001844 0.000001052 25 1 0.000000004 -0.000001319 0.000001818 26 1 -0.000000663 -0.000001914 0.000000133 27 6 0.000002543 -0.000003295 0.000009654 28 6 -0.000002365 0.000002520 0.000014672 29 6 0.000001868 -0.000000897 -0.000007622 30 6 -0.000003345 -0.000002459 0.000001199 31 1 -0.000000388 -0.000000162 0.000000727 32 1 0.000000824 0.000002054 0.000001003 33 8 0.000002480 0.000002756 -0.000009011 34 6 0.000000231 0.000002470 0.000002047 35 8 -0.000000342 0.000002056 -0.000004130 36 6 0.000005950 -0.000001091 -0.000000297 37 1 -0.000001614 0.000002772 -0.000001325 38 1 0.000000906 0.000004522 -0.000000802 39 1 0.000001146 0.000002777 -0.000002369 40 1 -0.000001669 0.000000454 -0.000001091 41 1 0.000001095 -0.000001743 -0.000003991 42 8 0.000000754 0.000003473 -0.000003466 43 1 -0.000000494 -0.000002104 -0.000001823 44 1 -0.000000748 -0.000001990 0.000000446 45 1 -0.000000014 -0.000001444 0.000001246 46 1 -0.000000635 -0.000000861 0.000001246 47 8 0.000000195 0.000003031 0.000000370 48 1 0.000001295 0.000003131 0.000001362 49 1 0.000002124 0.000003214 0.000000634 50 1 0.000000735 0.000002702 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014672 RMS 0.000003133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007222 RMS 0.000001354 Search for a local minimum. Step number 29 out of a maximum of 300 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 28 29 DE= -1.29D-07 DEPred=-2.65D-08 R= 4.86D+00 Trust test= 4.86D+00 RLast= 4.24D-03 DXMaxT set to 1.17D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 ITU= 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00032 0.00089 0.00342 0.00449 0.00560 Eigenvalues --- 0.00637 0.00733 0.01041 0.01175 0.01249 Eigenvalues --- 0.01444 0.01567 0.01770 0.01861 0.02108 Eigenvalues --- 0.02184 0.02377 0.02446 0.02479 0.02662 Eigenvalues --- 0.02772 0.02783 0.02817 0.02822 0.03105 Eigenvalues --- 0.03442 0.03661 0.03784 0.04212 0.04269 Eigenvalues --- 0.04437 0.04598 0.04806 0.04932 0.05008 Eigenvalues --- 0.05325 0.05379 0.05650 0.05671 0.05868 Eigenvalues --- 0.06320 0.06635 0.06852 0.06869 0.07105 Eigenvalues --- 0.07166 0.07227 0.07360 0.07423 0.07643 Eigenvalues --- 0.07970 0.08037 0.08527 0.08582 0.09444 Eigenvalues --- 0.09658 0.09833 0.10427 0.11147 0.12340 Eigenvalues --- 0.14255 0.15164 0.15669 0.15849 0.15937 Eigenvalues --- 0.15983 0.15998 0.16001 0.16017 0.16023 Eigenvalues --- 0.16024 0.16047 0.16075 0.16215 0.16573 Eigenvalues --- 0.16860 0.17588 0.18128 0.19973 0.21777 Eigenvalues --- 0.22494 0.22816 0.23356 0.23867 0.24375 Eigenvalues --- 0.24594 0.24922 0.25010 0.25204 0.25782 Eigenvalues --- 0.25852 0.26454 0.27041 0.27494 0.27607 Eigenvalues --- 0.28179 0.29166 0.30085 0.30101 0.30460 Eigenvalues --- 0.30905 0.31446 0.31766 0.31833 0.31935 Eigenvalues --- 0.31959 0.31999 0.32035 0.32073 0.32114 Eigenvalues --- 0.32117 0.32150 0.32162 0.32171 0.32203 Eigenvalues --- 0.32222 0.32237 0.32283 0.32375 0.32644 Eigenvalues --- 0.32843 0.33327 0.33343 0.33401 0.33535 Eigenvalues --- 0.33993 0.35014 0.35860 0.37244 0.38674 Eigenvalues --- 0.42281 0.45885 0.47624 0.49817 0.51811 Eigenvalues --- 0.52444 0.53655 0.54316 0.55167 0.55726 Eigenvalues --- 0.55975 0.61070 0.99439 1.00342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.54489076D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21276 -0.13427 -0.18314 0.11324 -0.00858 Iteration 1 RMS(Cart)= 0.00022156 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85147 0.00000 0.00000 0.00000 0.00000 2.85147 R2 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R3 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 R4 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R5 2.59785 0.00000 -0.00001 0.00001 -0.00001 2.59784 R6 2.27558 0.00000 0.00000 0.00000 0.00000 2.27558 R7 2.63463 0.00000 -0.00001 0.00000 -0.00001 2.63463 R8 2.62613 0.00000 0.00001 0.00000 0.00001 2.62614 R9 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R10 2.61770 0.00000 0.00000 0.00000 0.00000 2.61770 R11 2.58049 0.00000 -0.00002 0.00000 -0.00002 2.58047 R12 2.61471 0.00000 0.00000 0.00000 0.00000 2.61471 R13 2.85118 0.00000 -0.00001 0.00001 0.00001 2.85119 R14 2.65717 0.00000 -0.00001 0.00000 -0.00001 2.65716 R15 2.86638 0.00000 0.00001 -0.00001 0.00000 2.86637 R16 2.64084 0.00000 0.00000 -0.00001 -0.00001 2.64084 R17 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R18 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R19 2.94287 0.00000 -0.00002 0.00000 -0.00001 2.94286 R20 2.07636 0.00000 0.00000 0.00000 0.00001 2.07637 R21 2.07226 0.00000 0.00000 0.00000 0.00000 2.07226 R22 2.95743 0.00000 0.00001 0.00000 0.00001 2.95744 R23 2.78470 0.00000 -0.00001 -0.00001 -0.00002 2.78469 R24 2.07300 0.00000 0.00000 0.00000 0.00000 2.07300 R25 2.92601 0.00000 0.00000 0.00000 0.00000 2.92601 R26 2.84817 0.00000 0.00000 0.00000 0.00000 2.84817 R27 2.08105 0.00000 0.00000 0.00000 0.00000 2.08106 R28 2.92924 0.00000 0.00001 0.00001 0.00001 2.92926 R29 2.94197 -0.00001 -0.00001 -0.00002 -0.00003 2.94194 R30 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R31 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 R32 2.91166 0.00000 -0.00001 0.00000 -0.00001 2.91165 R33 2.77651 0.00000 0.00000 0.00000 0.00000 2.77651 R34 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R35 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R36 2.75390 0.00000 0.00000 -0.00001 -0.00001 2.75389 R37 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R38 2.08996 0.00000 0.00000 0.00000 0.00000 2.08997 R39 2.07121 0.00000 0.00000 0.00000 0.00000 2.07122 R40 2.94594 -0.00001 -0.00001 -0.00003 -0.00004 2.94589 R41 2.06015 0.00000 0.00000 0.00001 0.00000 2.06015 R42 2.76354 0.00000 0.00001 0.00001 0.00002 2.76357 R43 2.84564 0.00000 0.00000 -0.00001 0.00000 2.84564 R44 2.72583 0.00001 -0.00002 0.00002 0.00000 2.72583 R45 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R46 2.52343 0.00000 0.00000 0.00000 0.00000 2.52343 R47 2.05437 0.00000 0.00000 0.00000 0.00000 2.05436 R48 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R49 2.56008 0.00000 0.00001 0.00000 0.00001 2.56009 R50 2.29009 0.00000 0.00000 0.00000 0.00000 2.29009 R51 2.85218 0.00000 -0.00001 0.00001 -0.00001 2.85218 R52 2.06982 0.00000 0.00000 0.00000 0.00000 2.06983 R53 2.06799 0.00000 0.00000 0.00000 0.00000 2.06798 R54 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 A1 1.92701 0.00000 0.00003 -0.00002 0.00000 1.92701 A2 1.91558 0.00000 -0.00002 0.00001 0.00000 1.91558 A3 1.90920 0.00000 -0.00001 0.00001 0.00000 1.90920 A4 1.87378 0.00000 0.00001 -0.00001 -0.00001 1.87378 A5 1.92355 0.00000 0.00001 -0.00001 0.00001 1.92356 A6 1.91447 0.00000 -0.00003 0.00002 0.00000 1.91447 A7 1.91458 0.00000 0.00001 -0.00001 0.00000 1.91458 A8 2.20524 0.00000 -0.00001 0.00000 0.00000 2.20523 A9 2.16336 0.00000 0.00000 0.00000 0.00001 2.16337 A10 2.05569 0.00000 0.00001 0.00002 0.00003 2.05573 A11 2.13935 0.00001 0.00003 0.00002 0.00006 2.13940 A12 2.08232 -0.00001 -0.00004 -0.00003 -0.00006 2.08226 A13 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A14 2.09131 0.00000 -0.00002 0.00000 -0.00002 2.09128 A15 2.22668 0.00000 0.00001 0.00001 0.00002 2.22670 A16 1.96398 0.00000 0.00001 0.00000 0.00001 1.96398 A17 2.15123 0.00000 0.00001 0.00000 0.00001 2.15124 A18 1.90696 0.00000 0.00000 0.00000 0.00000 1.90695 A19 2.21984 0.00000 -0.00001 0.00000 -0.00001 2.21983 A20 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 A21 2.06006 0.00000 -0.00001 0.00000 0.00000 2.06006 A22 2.17998 0.00000 0.00001 -0.00001 0.00000 2.17998 A23 2.10053 0.00000 -0.00001 0.00000 0.00000 2.10052 A24 2.09933 0.00000 0.00000 0.00000 0.00001 2.09934 A25 2.08324 0.00000 0.00000 0.00000 0.00000 2.08323 A26 2.12057 0.00000 0.00001 0.00000 0.00001 2.12058 A27 2.05808 0.00000 -0.00001 0.00000 -0.00001 2.05807 A28 2.10360 0.00000 0.00000 0.00000 0.00000 2.10360 A29 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A30 1.88060 0.00000 -0.00002 -0.00001 -0.00003 1.88057 A31 1.95428 0.00000 0.00001 0.00000 0.00001 1.95429 A32 1.89250 0.00000 -0.00002 0.00000 -0.00002 1.89248 A33 1.87418 0.00000 0.00002 0.00001 0.00003 1.87421 A34 1.85136 0.00000 0.00001 0.00000 0.00000 1.85137 A35 1.97490 0.00000 -0.00002 0.00000 -0.00002 1.97488 A36 1.92964 0.00000 0.00001 0.00001 0.00002 1.92965 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0.73532 D121 2.99700 0.00000 0.00007 0.00014 0.00020 2.99720 D122 -1.17265 0.00000 0.00007 0.00014 0.00021 -1.17244 D123 0.94709 0.00000 0.00007 0.00014 0.00021 0.94730 D124 -1.00357 0.00000 0.00010 0.00014 0.00023 -1.00334 D125 1.10997 0.00000 0.00009 0.00014 0.00024 1.11021 D126 -3.05348 0.00000 0.00010 0.00014 0.00024 -3.05324 D127 -0.40334 0.00000 -0.00009 -0.00007 -0.00017 -0.40351 D128 -2.54011 0.00000 -0.00012 -0.00005 -0.00017 -2.54027 D129 1.71016 0.00000 -0.00014 -0.00004 -0.00018 1.70998 D130 -2.60588 0.00000 -0.00009 -0.00009 -0.00019 -2.60607 D131 1.54054 0.00000 -0.00012 -0.00007 -0.00019 1.54035 D132 -0.49238 0.00000 -0.00014 -0.00006 -0.00020 -0.49258 D133 1.67192 0.00000 -0.00008 -0.00009 -0.00017 1.67175 D134 -0.46485 0.00000 -0.00011 -0.00006 -0.00017 -0.46502 D135 -2.49777 0.00000 -0.00013 -0.00005 -0.00018 -2.49795 D136 0.35463 0.00000 -0.00009 -0.00005 -0.00014 0.35449 D137 -1.79244 0.00000 -0.00009 -0.00003 -0.00012 -1.79256 D138 2.44654 0.00000 -0.00009 -0.00002 -0.00011 2.44644 D139 0.62058 0.00000 0.00008 0.00009 0.00017 0.62075 D140 -2.60296 0.00000 0.00007 0.00009 0.00017 -2.60280 D141 2.79525 0.00000 0.00010 0.00004 0.00015 2.79540 D142 -0.42829 0.00000 0.00010 0.00005 0.00014 -0.42815 D143 -1.46229 0.00000 0.00012 0.00006 0.00019 -1.46210 D144 1.59735 0.00000 0.00012 0.00007 0.00019 1.59753 D145 -1.29582 0.00000 0.00004 -0.00006 -0.00003 -1.29585 D146 2.77468 0.00000 0.00003 -0.00004 -0.00002 2.77467 D147 0.72522 0.00000 0.00004 -0.00008 -0.00004 0.72517 D148 -0.07585 0.00000 -0.00001 -0.00004 -0.00006 -0.07591 D149 3.06370 0.00000 0.00000 0.00001 0.00000 3.06371 D150 -3.13075 0.00000 -0.00001 -0.00005 -0.00006 -3.13080 D151 0.00880 0.00000 0.00000 0.00000 0.00001 0.00881 D152 -0.03691 0.00000 -0.00007 0.00004 -0.00003 -0.03694 D153 3.10121 0.00000 -0.00008 0.00004 -0.00005 3.10116 D154 -1.14147 0.00000 -0.00024 -0.00016 -0.00040 -1.14187 D155 0.91879 0.00000 -0.00023 -0.00016 -0.00039 0.91840 D156 3.04280 0.00000 -0.00021 -0.00014 -0.00036 3.04245 D157 1.99657 0.00000 -0.00026 -0.00016 -0.00042 1.99615 D158 -2.22635 0.00000 -0.00025 -0.00016 -0.00041 -2.22676 D159 -0.10234 0.00000 -0.00023 -0.00014 -0.00038 -0.10272 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001364 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-6.298876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 -DE/DX = 0.0 ! ! R2 R(1,48) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,49) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,50) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3747 -DE/DX = 0.0 ! ! R6 R(2,47) 1.2042 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3897 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3852 -DE/DX = 0.0 ! ! R11 R(5,42) 1.3655 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3836 -DE/DX = 0.0 ! ! R13 R(6,15) 1.5088 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4061 -DE/DX = 0.0 ! ! R15 R(7,12) 1.5168 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3975 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0871 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0859 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5573 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0988 -DE/DX = 0.0 ! ! R21 R(12,46) 1.0966 -DE/DX = 0.0 ! ! R22 R(13,14) 1.565 -DE/DX = 0.0 ! ! R23 R(13,20) 1.4736 -DE/DX = 0.0 ! ! R24 R(13,44) 1.097 -DE/DX = 0.0 ! ! R25 R(14,15) 1.5484 -DE/DX = 0.0 ! ! R26 R(14,30) 1.5072 -DE/DX = 0.0 ! ! R27 R(14,43) 1.1012 -DE/DX = 0.0 ! ! R28 R(15,16) 1.5501 -DE/DX = 0.0 ! ! R29 R(15,27) 1.5568 -DE/DX = 0.0 ! ! R30 R(16,17) 1.0971 -DE/DX = 0.0 ! ! R31 R(16,18) 1.0991 -DE/DX = 0.0 ! ! R32 R(16,19) 1.5408 -DE/DX = 0.0 ! ! R33 R(19,20) 1.4693 -DE/DX = 0.0 ! ! R34 R(19,25) 1.0964 -DE/DX = 0.0 ! ! R35 R(19,26) 1.0954 -DE/DX = 0.0 ! ! R36 R(20,21) 1.4573 -DE/DX = 0.0 ! ! R37 R(21,22) 1.0956 -DE/DX = 0.0 ! ! R38 R(21,23) 1.106 -DE/DX = 0.0 ! ! R39 R(21,24) 1.096 -DE/DX = 0.0 ! ! R40 R(27,28) 1.5589 -DE/DX = 0.0 ! ! R41 R(27,41) 1.0902 -DE/DX = 0.0 ! ! R42 R(27,42) 1.4624 -DE/DX = 0.0 ! ! R43 R(28,29) 1.5058 -DE/DX = 0.0 ! ! R44 R(28,33) 1.4424 -DE/DX = 0.0 ! ! R45 R(28,40) 1.0985 -DE/DX = 0.0 ! ! R46 R(29,30) 1.3353 -DE/DX = 0.0 ! ! R47 R(29,32) 1.0871 -DE/DX = 0.0 ! ! R48 R(30,31) 1.0891 -DE/DX = 0.0 ! ! R49 R(33,34) 1.3547 -DE/DX = 0.0 ! ! R50 R(34,35) 1.2119 -DE/DX = 0.0 ! ! R51 R(34,36) 1.5093 -DE/DX = 0.0 ! ! R52 R(36,37) 1.0953 -DE/DX = 0.0 ! ! R53 R(36,38) 1.0943 -DE/DX = 0.0 ! ! R54 R(36,39) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,48) 110.4094 -DE/DX = 0.0 ! ! A2 A(2,1,49) 109.7549 -DE/DX = 0.0 ! ! A3 A(2,1,50) 109.3891 -DE/DX = 0.0 ! ! A4 A(48,1,49) 107.3598 -DE/DX = 0.0 ! ! A5 A(48,1,50) 110.2114 -DE/DX = 0.0 ! ! A6 A(49,1,50) 109.6912 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6976 -DE/DX = 0.0 ! ! A8 A(1,2,47) 126.3508 -DE/DX = 0.0 ! ! A9 A(3,2,47) 123.9516 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.7825 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.5754 -DE/DX = 0.0 ! ! A12 A(3,4,9) 119.3082 -DE/DX = 0.0 ! ! A13 A(5,4,9) 117.9007 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.823 -DE/DX = 0.0 ! ! A15 A(4,5,42) 127.5796 -DE/DX = 0.0 ! ! A16 A(6,5,42) 112.5275 -DE/DX = 0.0 ! ! A17 A(5,6,7) 123.2565 -DE/DX = 0.0 ! ! A18 A(5,6,15) 109.2606 -DE/DX = 0.0 ! ! A19 A(7,6,15) 127.1874 -DE/DX = 0.0 ! ! A20 A(6,7,8) 116.7305 -DE/DX = 0.0 ! ! A21 A(6,7,12) 118.0326 -DE/DX = 0.0 ! ! A22 A(8,7,12) 124.9039 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.3514 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.283 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.3606 -DE/DX = 0.0 ! ! A26 A(4,9,8) 121.5 -DE/DX = 0.0 ! ! A27 A(4,9,10) 117.9195 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.5275 -DE/DX = 0.0 ! ! A29 A(7,12,13) 114.8337 -DE/DX = 0.0 ! ! A30 A(7,12,45) 107.7504 -DE/DX = 0.0 ! ! A31 A(7,12,46) 111.972 -DE/DX = 0.0 ! ! A32 A(13,12,45) 108.4324 -DE/DX = 0.0 ! ! A33 A(13,12,46) 107.3824 -DE/DX = 0.0 ! ! A34 A(45,12,46) 106.0754 -DE/DX = 0.0 ! ! A35 A(12,13,14) 113.1533 -DE/DX = 0.0 ! ! A36 A(12,13,20) 110.56 -DE/DX = 0.0 ! ! A37 A(12,13,44) 107.0705 -DE/DX = 0.0 ! ! A38 A(14,13,20) 111.3125 -DE/DX = 0.0 ! ! A39 A(14,13,44) 108.1709 -DE/DX = 0.0 ! ! A40 A(20,13,44) 106.2101 -DE/DX = 0.0 ! ! A41 A(13,14,15) 106.2939 -DE/DX = 0.0 ! ! A42 A(13,14,30) 115.443 -DE/DX = 0.0 ! ! A43 A(13,14,43) 106.6434 -DE/DX = 0.0 ! ! A44 A(15,14,30) 110.6443 -DE/DX = 0.0 ! ! A45 A(15,14,43) 109.2848 -DE/DX = 0.0 ! ! A46 A(30,14,43) 108.3452 -DE/DX = 0.0 ! ! A47 A(6,15,14) 107.0652 -DE/DX = 0.0 ! ! A48 A(6,15,16) 111.6708 -DE/DX = 0.0 ! ! A49 A(6,15,27) 99.8151 -DE/DX = 0.0 ! ! A50 A(14,15,16) 108.687 -DE/DX = 0.0 ! ! A51 A(14,15,27) 117.4067 -DE/DX = 0.0 ! ! A52 A(16,15,27) 111.8228 -DE/DX = 0.0 ! ! A53 A(15,16,17) 109.9548 -DE/DX = 0.0 ! ! A54 A(15,16,18) 108.5165 -DE/DX = 0.0 ! ! A55 A(15,16,19) 110.8427 -DE/DX = 0.0 ! ! A56 A(17,16,18) 107.0862 -DE/DX = 0.0 ! ! A57 A(17,16,19) 109.7051 -DE/DX = 0.0 ! ! A58 A(18,16,19) 110.6553 -DE/DX = 0.0 ! ! A59 A(16,19,20) 114.4331 -DE/DX = 0.0 ! ! A60 A(16,19,25) 108.7293 -DE/DX = 0.0 ! ! A61 A(16,19,26) 110.3659 -DE/DX = 0.0 ! ! A62 A(20,19,25) 108.2434 -DE/DX = 0.0 ! ! A63 A(20,19,26) 108.2243 -DE/DX = 0.0 ! ! A64 A(25,19,26) 106.5349 -DE/DX = 0.0 ! ! A65 A(13,20,19) 112.4584 -DE/DX = 0.0 ! ! A66 A(13,20,21) 114.0098 -DE/DX = 0.0 ! ! A67 A(19,20,21) 113.7756 -DE/DX = 0.0 ! ! A68 A(20,21,22) 108.9878 -DE/DX = 0.0 ! ! A69 A(20,21,23) 115.6363 -DE/DX = 0.0 ! ! A70 A(20,21,24) 109.2553 -DE/DX = 0.0 ! ! A71 A(22,21,23) 107.4296 -DE/DX = 0.0 ! ! A72 A(22,21,24) 107.7112 -DE/DX = 0.0 ! ! A73 A(23,21,24) 107.5432 -DE/DX = 0.0 ! ! A74 A(15,27,28) 113.0712 -DE/DX = 0.0 ! ! A75 A(15,27,41) 112.9071 -DE/DX = 0.0 ! ! A76 A(15,27,42) 106.1491 -DE/DX = 0.0 ! ! A77 A(28,27,41) 108.675 -DE/DX = 0.0 ! ! A78 A(28,27,42) 110.6253 -DE/DX = 0.0 ! ! A79 A(41,27,42) 105.1003 -DE/DX = 0.0 ! ! A80 A(27,28,29) 115.0532 -DE/DX = 0.0 ! ! A81 A(27,28,33) 111.4096 -DE/DX = 0.0 ! ! A82 A(27,28,40) 106.1672 -DE/DX = 0.0 ! ! A83 A(29,28,33) 107.3186 -DE/DX = 0.0 ! ! A84 A(29,28,40) 109.3569 -DE/DX = 0.0 ! ! A85 A(33,28,40) 107.2793 -DE/DX = 0.0 ! ! A86 A(28,29,30) 121.8383 -DE/DX = 0.0 ! ! A87 A(28,29,32) 116.0997 -DE/DX = 0.0 ! ! A88 A(30,29,32) 121.8891 -DE/DX = 0.0 ! ! A89 A(14,30,29) 120.8983 -DE/DX = 0.0 ! ! A90 A(14,30,31) 118.8717 -DE/DX = 0.0 ! ! A91 A(29,30,31) 120.2299 -DE/DX = 0.0 ! ! A92 A(28,33,34) 116.4779 -DE/DX = 0.0 ! ! A93 A(33,34,35) 123.757 -DE/DX = 0.0 ! ! A94 A(33,34,36) 110.6187 -DE/DX = 0.0 ! ! A95 A(35,34,36) 125.624 -DE/DX = 0.0 ! ! A96 A(34,36,37) 109.3158 -DE/DX = 0.0 ! ! A97 A(34,36,38) 110.5441 -DE/DX = 0.0 ! ! A98 A(34,36,39) 109.5164 -DE/DX = 0.0 ! ! A99 A(37,36,38) 107.4213 -DE/DX = 0.0 ! ! A100 A(37,36,39) 109.7377 -DE/DX = 0.0 ! ! A101 A(38,36,39) 110.2736 -DE/DX = 0.0 ! ! A102 A(5,42,27) 107.2801 -DE/DX = 0.0 ! ! D1 D(48,1,2,3) -53.8058 -DE/DX = 0.0 ! ! D2 D(48,1,2,47) 126.1698 -DE/DX = 0.0 ! ! D3 D(49,1,2,3) 64.3514 -DE/DX = 0.0 ! ! D4 D(49,1,2,47) -115.6731 -DE/DX = 0.0 ! ! D5 D(50,1,2,3) -175.2548 -DE/DX = 0.0 ! ! D6 D(50,1,2,47) 4.7207 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.6784 -DE/DX = 0.0 ! ! D8 D(47,2,3,4) 3.3453 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 64.5625 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -120.8892 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 178.0456 -DE/DX = 0.0 ! ! D12 D(3,4,5,42) 1.3251 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) 3.4246 -DE/DX = 0.0 ! ! D14 D(9,4,5,42) -173.2959 -DE/DX = 0.0 ! ! D15 D(3,4,9,8) -173.016 -DE/DX = 0.0 ! ! D16 D(3,4,9,10) 4.3493 -DE/DX = 0.0 ! ! D17 D(5,4,9,8) 1.7863 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 179.1517 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -7.8968 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) 177.9462 -DE/DX = 0.0 ! ! D21 D(42,5,6,7) 169.2899 -DE/DX = 0.0 ! ! D22 D(42,5,6,15) -4.8672 -DE/DX = 0.0 ! ! D23 D(4,5,42,27) 166.8217 -DE/DX = 0.0 ! ! D24 D(6,5,42,27) -10.0982 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 6.5919 -DE/DX = 0.0 ! ! D26 D(5,6,7,12) -167.1101 -DE/DX = 0.0 ! ! D27 D(15,6,7,8) 179.6632 -DE/DX = 0.0 ! ! D28 D(15,6,7,12) 5.9612 -DE/DX = 0.0 ! ! D29 D(5,6,15,14) 139.0708 -DE/DX = 0.0 ! ! D30 D(5,6,15,16) -102.0723 -DE/DX = 0.0 ! ! D31 D(5,6,15,27) 16.2671 -DE/DX = 0.0 ! ! D32 D(7,6,15,14) -34.7949 -DE/DX = 0.0 ! ! D33 D(7,6,15,16) 84.0619 -DE/DX = 0.0 ! ! D34 D(7,6,15,27) -157.5987 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -1.1441 -DE/DX = 0.0 ! ! D36 D(6,7,8,11) 179.674 -DE/DX = 0.0 ! ! D37 D(12,7,8,9) 172.0753 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) -7.1066 -DE/DX = 0.0 ! ! D39 D(6,7,12,13) -4.5009 -DE/DX = 0.0 ! ! D40 D(6,7,12,45) 116.4269 -DE/DX = 0.0 ! ! D41 D(6,7,12,46) -127.2991 -DE/DX = 0.0 ! ! D42 D(8,7,12,13) -177.6397 -DE/DX = 0.0 ! ! D43 D(8,7,12,45) -56.7119 -DE/DX = 0.0 ! ! D44 D(8,7,12,46) 59.5622 -DE/DX = 0.0 ! ! D45 D(7,8,9,4) -2.9417 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) 179.761 -DE/DX = 0.0 ! ! D47 D(11,8,9,4) 176.2477 -DE/DX = 0.0 ! ! D48 D(11,8,9,10) -1.0496 -DE/DX = 0.0 ! ! D49 D(7,12,13,14) 33.6825 -DE/DX = 0.0 ! ! D50 D(7,12,13,20) -91.9499 -DE/DX = 0.0 ! ! D51 D(7,12,13,44) 152.7684 -DE/DX = 0.0 ! ! D52 D(45,12,13,14) -86.8706 -DE/DX = 0.0 ! ! D53 D(45,12,13,20) 147.497 -DE/DX = 0.0 ! ! D54 D(45,12,13,44) 32.2152 -DE/DX = 0.0 ! ! D55 D(46,12,13,14) 158.9135 -DE/DX = 0.0 ! ! D56 D(46,12,13,20) 33.2811 -DE/DX = 0.0 ! ! D57 D(46,12,13,44) -82.0006 -DE/DX = 0.0 ! ! D58 D(12,13,14,15) -62.073 -DE/DX = 0.0 ! ! D59 D(12,13,14,30) 61.0087 -DE/DX = 0.0 ! ! D60 D(12,13,14,43) -178.593 -DE/DX = 0.0 ! ! D61 D(20,13,14,15) 63.1547 -DE/DX = 0.0 ! ! D62 D(20,13,14,30) -173.7636 -DE/DX = 0.0 ! ! D63 D(20,13,14,43) -53.3653 -DE/DX = 0.0 ! ! D64 D(44,13,14,15) 179.4777 -DE/DX = 0.0 ! ! D65 D(44,13,14,30) -57.4406 -DE/DX = 0.0 ! ! D66 D(44,13,14,43) 62.9577 -DE/DX = 0.0 ! ! D67 D(12,13,20,19) 69.4931 -DE/DX = 0.0 ! ! D68 D(12,13,20,21) -159.0781 -DE/DX = 0.0 ! ! D69 D(14,13,20,19) -57.1694 -DE/DX = 0.0 ! ! D70 D(14,13,20,21) 74.2594 -DE/DX = 0.0 ! ! D71 D(44,13,20,19) -174.6872 -DE/DX = 0.0 ! ! D72 D(44,13,20,21) -43.2584 -DE/DX = 0.0 ! ! D73 D(13,14,15,6) 58.9273 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) -61.8435 -DE/DX = 0.0 ! ! D75 D(13,14,15,27) 170.0294 -DE/DX = 0.0 ! ! D76 D(30,14,15,6) -67.1184 -DE/DX = 0.0 ! ! D77 D(30,14,15,16) 172.1108 -DE/DX = 0.0 ! ! D78 D(30,14,15,27) 43.9837 -DE/DX = 0.0 ! ! D79 D(43,14,15,6) 173.6619 -DE/DX = 0.0 ! ! D80 D(43,14,15,16) 52.8911 -DE/DX = 0.0 ! ! D81 D(43,14,15,27) -75.236 -DE/DX = 0.0 ! ! D82 D(13,14,30,29) -155.8126 -DE/DX = 0.0 ! ! D83 D(13,14,30,31) 24.3029 -DE/DX = 0.0 ! ! D84 D(15,14,30,29) -35.0647 -DE/DX = 0.0 ! ! D85 D(15,14,30,31) 145.0507 -DE/DX = 0.0 ! ! D86 D(43,14,30,29) 84.7207 -DE/DX = 0.0 ! ! D87 D(43,14,30,31) -95.1638 -DE/DX = 0.0 ! ! D88 D(6,15,16,17) 59.7186 -DE/DX = 0.0 ! ! D89 D(6,15,16,18) 176.542 -DE/DX = 0.0 ! ! D90 D(6,15,16,19) -61.7522 -DE/DX = 0.0 ! ! D91 D(14,15,16,17) 177.6069 -DE/DX = 0.0 ! ! D92 D(14,15,16,18) -65.5697 -DE/DX = 0.0 ! ! D93 D(14,15,16,19) 56.1362 -DE/DX = 0.0 ! ! D94 D(27,15,16,17) -51.1796 -DE/DX = 0.0 ! ! D95 D(27,15,16,18) 65.6438 -DE/DX = 0.0 ! ! D96 D(27,15,16,19) -172.6503 -DE/DX = 0.0 ! ! D97 D(6,15,27,28) 99.8215 -DE/DX = 0.0 ! ! D98 D(6,15,27,41) -136.2733 -DE/DX = 0.0 ! ! D99 D(6,15,27,42) -21.6413 -DE/DX = 0.0 ! ! D100 D(14,15,27,28) -15.3401 -DE/DX = 0.0 ! ! D101 D(14,15,27,41) 108.5651 -DE/DX = 0.0 ! ! D102 D(14,15,27,42) -136.8028 -DE/DX = 0.0 ! ! D103 D(16,15,27,28) -141.9517 -DE/DX = 0.0 ! ! D104 D(16,15,27,41) -18.0465 -DE/DX = 0.0 ! ! D105 D(16,15,27,42) 96.5855 -DE/DX = 0.0 ! ! D106 D(15,16,19,20) -49.8067 -DE/DX = 0.0 ! ! D107 D(15,16,19,25) 71.3318 -DE/DX = 0.0 ! ! D108 D(15,16,19,26) -172.1544 -DE/DX = 0.0 ! ! D109 D(17,16,19,20) -171.4242 -DE/DX = 0.0 ! ! D110 D(17,16,19,25) -50.2856 -DE/DX = 0.0 ! ! D111 D(17,16,19,26) 66.2281 -DE/DX = 0.0 ! ! D112 D(18,16,19,20) 70.6363 -DE/DX = 0.0 ! ! D113 D(18,16,19,25) -168.2252 -DE/DX = 0.0 ! ! D114 D(18,16,19,26) -51.7114 -DE/DX = 0.0 ! ! D115 D(16,19,20,13) 50.1737 -DE/DX = 0.0 ! ! D116 D(16,19,20,21) -81.3724 -DE/DX = 0.0 ! ! D117 D(25,19,20,13) -71.2323 -DE/DX = 0.0 ! ! D118 D(25,19,20,21) 157.2216 -DE/DX = 0.0 ! ! D119 D(26,19,20,13) 173.6793 -DE/DX = 0.0 ! ! D120 D(26,19,20,21) 42.1332 -DE/DX = 0.0 ! ! D121 D(13,20,21,22) 171.7152 -DE/DX = 0.0 ! ! D122 D(13,20,21,23) -67.1879 -DE/DX = 0.0 ! ! D123 D(13,20,21,24) 54.2643 -DE/DX = 0.0 ! ! D124 D(19,20,21,22) -57.5005 -DE/DX = 0.0 ! ! D125 D(19,20,21,23) 63.5964 -DE/DX = 0.0 ! ! D126 D(19,20,21,24) -174.9513 -DE/DX = 0.0 ! ! D127 D(15,27,28,29) -23.1097 -DE/DX = 0.0 ! ! D128 D(15,27,28,33) -145.5373 -DE/DX = 0.0 ! ! D129 D(15,27,28,40) 97.9849 -DE/DX = 0.0 ! ! D130 D(41,27,28,29) -149.3061 -DE/DX = 0.0 ! ! D131 D(41,27,28,33) 88.2663 -DE/DX = 0.0 ! ! D132 D(41,27,28,40) -28.2115 -DE/DX = 0.0 ! ! D133 D(42,27,28,29) 95.7939 -DE/DX = 0.0 ! ! D134 D(42,27,28,33) -26.6337 -DE/DX = 0.0 ! ! D135 D(42,27,28,40) -143.1115 -DE/DX = 0.0 ! ! D136 D(15,27,42,5) 20.3187 -DE/DX = 0.0 ! ! D137 D(28,27,42,5) -102.6991 -DE/DX = 0.0 ! ! D138 D(41,27,42,5) 140.1766 -DE/DX = 0.0 ! ! D139 D(27,28,29,30) 35.5568 -DE/DX = 0.0 ! ! D140 D(27,28,29,32) -149.1389 -DE/DX = 0.0 ! ! D141 D(33,28,29,30) 160.1562 -DE/DX = 0.0 ! ! D142 D(33,28,29,32) -24.5394 -DE/DX = 0.0 ! ! D143 D(40,28,29,30) -83.7831 -DE/DX = 0.0 ! ! D144 D(40,28,29,32) 91.5212 -DE/DX = 0.0 ! ! D145 D(27,28,33,34) -74.245 -DE/DX = 0.0 ! ! D146 D(29,28,33,34) 158.9776 -DE/DX = 0.0 ! ! D147 D(40,28,33,34) 41.5519 -DE/DX = 0.0 ! ! D148 D(28,29,30,14) -4.3457 -DE/DX = 0.0 ! ! D149 D(28,29,30,31) 175.5372 -DE/DX = 0.0 ! ! D150 D(32,29,30,14) -179.3787 -DE/DX = 0.0 ! ! D151 D(32,29,30,31) 0.5042 -DE/DX = 0.0 ! ! D152 D(28,33,34,35) -2.1149 -DE/DX = 0.0 ! ! D153 D(28,33,34,36) 177.6862 -DE/DX = 0.0 ! ! D154 D(33,34,36,37) -65.4015 -DE/DX = 0.0 ! ! D155 D(33,34,36,38) 52.6429 -DE/DX = 0.0 ! ! D156 D(33,34,36,39) 174.3397 -DE/DX = 0.0 ! ! D157 D(35,34,36,37) 114.3951 -DE/DX = 0.0 ! ! D158 D(35,34,36,38) -127.5605 -DE/DX = 0.0 ! ! D159 D(35,34,36,39) -5.8637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201262 -0.092916 -0.243124 2 6 0 0.041333 -0.190876 1.254109 3 8 0 1.264954 -0.038104 1.861788 4 6 0 1.322911 -0.170387 3.248475 5 6 0 1.041235 -1.365967 3.898464 6 6 0 1.155855 -1.444426 5.276708 7 6 0 1.692744 -0.432162 6.052300 8 6 0 2.001198 0.772141 5.395286 9 6 0 1.787640 0.901169 4.020265 10 1 0 2.021217 1.831212 3.510652 11 1 0 2.420652 1.607482 5.950216 12 6 0 2.037713 -0.746524 7.495533 13 6 0 1.635641 -2.174950 7.967895 14 6 0 1.745796 -3.250879 6.836750 15 6 0 0.748162 -2.823785 5.732305 16 6 0 -0.683454 -2.830461 6.326615 17 1 0 -1.403529 -2.489383 5.572437 18 1 0 -0.950156 -3.865453 6.582945 19 6 0 -0.765059 -1.924296 7.570087 20 7 0 0.288834 -2.162347 8.565767 21 6 0 0.020529 -3.291827 9.446682 22 1 0 -0.934531 -3.126506 9.957489 23 1 0 -0.034079 -4.280486 8.954013 24 1 0 0.802951 -3.346965 10.212240 25 1 0 -0.702960 -0.878116 7.247996 26 1 0 -1.735768 -2.041325 8.064042 27 6 0 0.814589 -3.582236 4.374349 28 6 0 2.126441 -4.405782 4.198124 29 6 0 3.290706 -3.936200 5.029726 30 6 0 3.124819 -3.445875 6.260658 31 1 0 3.990196 -3.181407 6.866793 32 1 0 4.277859 -4.092705 4.602088 33 8 0 2.559130 -4.418812 2.822167 34 6 0 1.850992 -5.202371 1.973702 35 8 0 0.922112 -5.900280 2.318264 36 6 0 2.378893 -5.073648 0.565595 37 1 0 2.207045 -4.053394 0.206097 38 1 0 3.458386 -5.251738 0.542386 39 1 0 1.864734 -5.783988 -0.082574 40 1 0 1.877342 -5.440069 4.471625 41 1 0 -0.037044 -4.244139 4.215895 42 8 0 0.703050 -2.561883 3.332686 43 1 0 1.415505 -4.205216 7.275944 44 1 0 2.325799 -2.453824 8.773678 45 1 0 3.124590 -0.635164 7.612059 46 1 0 1.582869 -0.031266 8.191261 47 8 0 -0.988085 -0.373824 1.851511 48 1 0 0.715179 0.835180 -0.512156 49 1 0 0.816439 -0.923816 -0.604882 50 1 0 -0.780841 -0.130176 -0.715266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508933 0.000000 3 O 2.359045 1.374722 0.000000 4 C 3.668154 2.370729 1.394188 0.000000 5 C 4.413498 3.061577 2.441582 1.389690 0.000000 6 C 5.762497 4.358308 3.694770 2.401002 1.385226 7 C 6.478577 5.080159 4.230683 2.840201 2.436281 8 C 5.981618 4.681646 3.699211 2.440744 2.780918 9 C 4.656317 3.448735 2.411319 1.399952 2.389949 10 H 4.594054 3.619498 2.604809 2.136063 3.366409 11 H 6.795182 5.563153 4.556187 3.415444 3.867024 12 C 7.980386 6.576446 5.730454 4.345156 3.783593 13 C 8.591457 7.180061 6.479820 5.137022 4.191424 14 C 7.904614 6.590500 5.941665 4.748050 3.561295 15 C 6.592609 5.242714 4.796665 3.679710 2.360952 16 C 7.172053 5.763943 5.615001 4.536126 3.318917 17 H 6.491468 5.100854 5.186375 4.267554 3.168773 18 H 7.883718 6.548439 6.468743 5.471657 4.173668 19 C 8.082944 6.598983 6.345341 5.110004 4.129799 20 N 9.049131 7.576826 7.099899 5.771553 4.794168 21 C 10.205784 8.759827 8.346612 7.060974 5.960998 22 H 10.702579 9.236831 8.939594 7.671086 6.611727 23 H 10.108335 8.718894 8.365701 7.161529 5.933742 24 H 10.966562 9.528329 8.994001 7.671703 6.621548 25 H 7.586240 6.078894 5.795649 4.538855 3.807831 26 H 8.749708 7.277185 7.175318 6.003800 5.051722 27 C 5.820016 4.672809 4.367684 3.628594 2.278088 28 C 6.483194 5.548002 5.027647 4.414302 3.241596 29 C 7.219310 6.232267 5.416148 4.607214 3.598052 30 C 7.879638 6.720746 5.867032 4.800931 3.774560 31 H 8.628193 7.485921 6.508255 5.410442 4.561050 32 H 7.489528 6.661935 5.746880 5.093973 4.290212 33 O 5.802493 5.164644 4.667742 4.445119 3.575232 34 C 5.808826 5.376593 5.198617 5.217736 4.367884 35 O 6.387943 5.874137 5.889908 5.818728 4.803251 36 C 5.495798 5.457078 5.317676 5.688138 5.161807 37 H 4.462102 4.550569 4.444255 5.011536 4.713274 38 H 6.151368 6.147773 5.808093 6.140300 5.674953 39 H 5.931376 6.032778 6.095528 6.549960 6.003810 40 H 7.323261 6.424746 6.030547 5.438109 4.198321 41 H 6.096909 5.020683 4.992770 4.402367 3.089875 42 O 4.374243 3.221804 2.974683 2.471957 1.365537 43 H 8.655737 7.366530 6.833782 5.701660 4.428181 44 H 9.559825 8.178241 7.398333 6.061991 5.157640 45 H 8.399034 7.080070 6.072919 4.743725 4.320327 46 H 8.547016 7.108156 6.337456 4.951572 4.528013 47 O 2.425067 1.204184 2.277937 2.708061 3.048361 48 H 1.094464 2.150942 2.588529 3.939904 4.940134 49 H 1.095311 2.143324 2.658968 3.958855 4.530581 50 H 1.090336 2.134969 3.291650 4.487609 5.112108 6 7 8 9 10 6 C 0.000000 7 C 1.383644 0.000000 8 C 2.375254 1.406115 0.000000 9 C 2.734888 2.432271 1.397475 0.000000 10 H 3.820681 3.419171 2.161914 1.085930 0.000000 11 H 3.371567 2.168045 1.087053 2.150417 2.482151 12 C 2.487554 1.516821 2.592049 3.854207 4.745974 13 C 2.829549 2.590381 3.929033 5.006934 6.005415 14 C 2.458665 2.926319 4.281091 5.017354 6.080003 15 C 1.508779 2.591233 3.822874 4.229287 5.312758 16 C 2.531098 3.387241 4.588406 5.034939 6.080796 17 H 2.780259 3.748244 4.718166 4.908018 5.886203 18 H 3.464521 4.365087 5.623904 6.064943 7.121799 19 C 3.029814 3.251297 4.433138 5.205839 6.192429 20 N 3.476355 3.358872 4.647082 5.682705 6.671121 21 C 4.700057 4.742975 6.070642 7.081659 8.092263 22 H 5.395259 5.423335 6.680693 7.673526 8.653157 23 H 4.793928 5.119712 6.506607 7.383093 8.438440 24 H 5.301289 5.156831 6.450262 7.573427 8.556224 25 H 2.768009 2.714398 3.669925 4.448279 5.359975 26 H 4.060419 4.288497 5.385422 6.117582 7.060087 27 C 2.345409 3.675546 4.627197 4.601426 5.613139 28 C 3.297728 4.406327 5.315992 5.320728 6.275650 29 C 3.290522 3.984649 4.895401 5.165110 6.097724 30 C 2.975025 3.343160 4.450063 5.069931 6.052117 31 H 3.684965 3.674240 4.663904 5.442555 6.345622 32 H 4.149145 4.710150 5.429464 5.610569 6.432454 33 O 4.103770 5.203630 5.820500 5.507525 6.310797 34 C 5.051259 6.278128 6.886551 6.437828 7.201560 35 O 5.353659 6.666124 7.426553 7.064393 7.899733 36 C 6.071381 7.219289 7.592221 6.926960 7.515211 37 H 5.798518 6.896080 7.089135 6.266695 6.751533 38 H 6.497005 7.530269 7.871540 7.262595 7.813081 39 H 6.932259 8.142991 8.544495 7.844142 8.421819 40 H 4.139308 5.254688 6.281723 6.357914 7.335918 41 H 3.222845 4.571184 5.541522 5.462778 6.453193 42 O 2.287568 3.593259 4.129797 3.693485 4.590045 43 H 3.418527 3.976192 5.352943 6.067380 7.140222 44 H 3.823147 3.448735 4.682494 5.842989 6.793655 45 H 3.159855 2.127026 2.855977 4.129011 4.911413 46 H 3.267106 2.178978 2.939037 4.278852 5.056587 47 O 4.180268 4.983661 4.775708 3.746165 4.082992 48 H 6.237126 6.756765 6.046129 4.658043 4.345204 49 H 5.914334 6.732586 6.346805 5.066142 5.096988 50 H 6.432869 7.211780 6.774419 5.485073 5.436631 11 12 13 14 15 11 H 0.000000 12 C 2.841829 0.000000 13 C 4.358218 1.557302 0.000000 14 C 4.984481 2.605956 1.565006 0.000000 15 C 4.741396 3.014453 2.491278 1.548380 0.000000 16 C 5.428857 3.621314 2.915767 2.517588 1.550089 17 H 5.617062 4.310221 3.882479 3.478019 2.183382 18 H 6.458770 4.414510 3.385592 2.776738 2.166321 19 C 5.024559 3.041091 2.446311 2.932916 2.544869 20 N 5.059385 2.491693 1.473601 2.509410 2.945673 21 C 6.479899 3.788744 2.458213 3.128892 3.813805 22 H 7.051676 4.534289 3.386700 4.115658 4.557991 23 H 7.051005 4.348376 2.862460 2.951414 3.621226 24 H 6.732634 3.958210 2.665348 3.506012 4.510714 25 H 4.197545 2.754973 2.769312 3.434463 2.861591 26 H 5.920970 4.029748 3.375427 3.884657 3.495590 27 C 5.656497 4.390795 3.945649 2.653368 1.556825 28 C 6.270226 4.926556 4.407796 2.905346 2.599246 29 C 5.686538 4.221876 3.804481 2.474217 2.862799 30 C 5.111619 3.161205 2.597606 1.507186 2.512897 31 H 5.122211 3.183734 2.787348 2.245676 3.453367 32 H 6.144819 4.958549 4.689110 3.480478 3.917436 33 O 6.791177 5.966400 5.689135 4.259396 3.780558 34 C 7.906407 7.097891 6.718779 5.241051 4.582685 35 O 8.473676 7.389850 6.804816 5.302310 4.598995 36 C 8.580990 8.177069 7.984292 6.561302 5.866521 37 H 8.067592 8.006244 8.006282 6.694948 5.846302 38 H 8.796045 8.406040 8.241795 6.823153 6.338417 39 H 9.557062 9.101301 8.825399 7.369384 6.619845 40 H 7.221454 5.585616 4.789919 3.225472 3.115976 41 H 6.579484 5.224362 4.599665 3.321741 2.221138 42 O 5.213945 4.733514 4.743902 3.720282 2.414291 43 H 6.046101 3.521067 2.156209 1.101246 2.176355 44 H 4.947236 2.152097 1.096984 2.173336 3.446122 45 H 2.878665 1.098763 2.171296 3.056819 3.737772 46 H 2.899941 1.096592 2.155936 3.496735 3.813314 47 O 5.687217 6.414775 6.894791 6.372139 4.906875 48 H 6.728100 8.268855 9.045407 8.471391 7.237569 49 H 7.207654 8.193880 8.702237 7.852186 6.616229 50 H 7.595898 8.702951 9.242173 8.553107 7.152940 16 17 18 19 20 16 C 0.000000 17 H 1.097099 0.000000 18 H 1.099110 1.766421 0.000000 19 C 1.540784 2.171998 2.185589 0.000000 20 N 2.530913 3.454138 2.892619 1.469264 0.000000 21 C 3.231605 4.204953 3.077704 2.451305 1.457300 22 H 3.651565 4.455847 3.454539 2.678380 2.088807 23 H 3.070420 4.064296 2.575541 2.828642 2.177503 24 H 4.192166 5.208817 4.063741 3.385796 2.092488 25 H 2.158929 2.427855 3.070437 1.096399 2.090317 26 H 2.179163 2.553279 2.477555 1.095429 2.089351 27 C 2.573061 2.747688 2.841202 3.931512 4.456510 28 C 3.861039 4.245234 3.929984 5.088092 5.242719 29 C 4.324181 4.942030 4.516902 5.191380 4.966023 30 C 3.858242 4.679152 4.109177 4.377323 3.873472 31 H 4.717835 5.589860 4.995555 4.968642 4.198223 32 H 5.402026 5.982507 5.595317 6.240355 5.945533 33 O 5.031737 5.195128 5.173466 6.309959 6.575319 34 C 5.567515 5.559056 5.556878 6.993498 7.425456 35 O 5.297972 5.256659 5.082657 6.799752 7.307836 36 C 6.899219 6.786281 6.982178 8.298540 8.766230 37 H 6.878320 6.654320 7.118105 8.221606 8.782919 38 H 7.514967 7.521319 7.605615 8.848612 9.163244 39 H 7.502952 7.315402 7.485554 8.965280 9.507552 40 H 4.099844 4.547796 3.864173 5.379908 5.479856 41 H 2.621350 2.605121 2.565171 4.142739 4.833368 42 O 3.310308 3.075616 3.872540 4.529617 5.264631 43 H 2.682687 3.713889 2.488380 3.169223 2.665773 44 H 3.896867 4.914987 4.186154 3.358933 2.068190 45 H 4.579617 5.301137 5.300697 4.097925 3.359071 46 H 4.055690 4.671098 4.868664 3.079316 2.521169 47 O 5.114139 4.300404 5.880423 5.929233 7.064741 48 H 7.884281 7.250097 8.672355 8.667667 9.569515 49 H 7.343748 6.748224 7.964857 8.386430 9.268934 50 H 7.542487 6.744539 8.200296 8.477393 9.560936 21 22 23 24 25 21 C 0.000000 22 H 1.095626 0.000000 23 H 1.105962 1.774669 0.000000 24 H 1.096039 1.769843 1.776292 0.000000 25 H 3.344197 3.528489 3.864456 4.141223 0.000000 26 H 2.561256 2.324810 2.949854 3.572750 1.756610 27 C 5.142317 5.868438 4.709682 5.842641 4.227654 28 C 5.763950 6.646532 5.225134 6.248385 5.454508 29 C 5.533424 6.541490 5.154877 5.778804 5.497452 30 C 4.450966 5.499717 4.234309 4.584306 4.713822 31 H 4.735639 5.814496 4.664681 4.623630 5.241773 32 H 6.498950 7.535442 6.129218 6.641154 6.491762 33 O 7.183230 8.049134 6.659084 7.671128 6.539551 34 C 7.927559 8.706849 7.288902 8.509666 7.282858 35 O 7.644031 8.336588 6.897187 8.297497 7.222551 36 C 9.360047 10.147799 8.764536 9.925865 8.470820 37 H 9.526239 10.286801 9.033284 10.128841 8.254626 38 H 9.744054 10.604645 9.159481 10.207133 9.022781 39 H 10.020912 10.756438 9.355528 10.632481 9.186832 40 H 5.728341 6.584369 5.008988 6.204036 5.931072 41 H 5.317081 5.917812 4.738258 6.121002 4.578995 42 O 6.195127 6.847517 5.924211 6.924926 4.487938 43 H 2.737214 3.725181 2.218755 3.119880 3.944397 44 H 2.543511 3.533223 2.989688 2.277329 3.739511 45 H 4.478715 5.308888 5.006635 4.416426 3.852493 46 H 3.827303 4.363184 4.610009 3.960618 2.613794 47 O 8.198698 8.560783 8.161964 9.052577 5.427491 48 H 10.802461 11.315033 10.786092 11.511329 8.072574 49 H 10.357359 10.930756 10.166764 11.085214 7.998647 50 H 10.672555 11.086448 10.548824 11.500718 7.998689 26 27 28 29 30 26 H 0.000000 27 C 4.742632 0.000000 28 C 5.954212 1.558923 0.000000 29 C 6.169528 2.585723 1.505849 0.000000 30 C 5.371245 2.985618 2.484396 1.335339 0.000000 31 H 5.959854 4.056775 3.477711 2.105663 1.089138 32 H 7.235814 3.508088 2.211290 1.087124 2.121024 33 O 7.181633 2.480434 1.442445 2.375170 3.617987 34 C 7.742693 3.076049 2.378755 3.607665 4.804779 35 O 7.414163 3.100383 2.686597 4.101204 5.139892 36 C 9.074808 4.379266 3.702033 4.696132 5.969907 37 H 9.018952 4.419870 4.008360 4.945245 6.153787 38 H 9.688204 4.945790 3.981725 4.679206 6.005917 39 H 9.661185 5.080815 4.504699 5.619904 6.876858 40 H 6.124662 2.142534 1.098455 2.137919 2.955275 41 H 4.748294 1.090185 2.169588 3.439632 3.849112 42 O 5.348322 1.462403 2.484953 3.385951 3.901209 43 H 3.903082 3.027946 3.165222 2.938409 2.128183 44 H 4.143678 4.786560 4.978512 4.140733 2.817423 45 H 5.079829 4.950161 5.183513 4.194387 3.118715 46 H 3.881994 5.269578 5.947857 5.306650 4.214783 47 O 6.475733 4.461866 5.609237 6.410899 6.767130 48 H 9.371904 6.587972 7.186521 7.753184 8.366887 49 H 9.105648 5.644462 6.075283 6.851662 7.669749 50 H 9.035520 6.353448 7.132636 8.004265 8.655146 31 32 33 34 35 31 H 0.000000 32 H 2.458070 0.000000 33 O 4.465213 2.495695 0.000000 34 C 5.709889 3.745591 1.354738 0.000000 35 O 6.123278 4.443446 2.264618 1.211866 0.000000 36 C 6.773624 4.567450 2.356568 1.509310 2.424331 37 H 6.950170 4.859480 2.664829 2.138071 3.085983 38 H 6.675868 4.300706 2.588402 2.152863 3.163390 39 H 7.719114 5.534407 3.283810 2.136993 2.581876 40 H 3.911846 2.755883 2.056335 2.509345 2.400254 41 H 4.937138 4.334797 2.951798 3.083880 2.695140 42 O 4.866114 4.090729 2.674668 3.183832 3.495988 43 H 2.800826 3.918576 4.603220 5.412738 5.262629 44 H 2.633592 4.888623 6.271851 7.349804 7.451225 45 H 2.790708 4.727002 6.130155 7.366987 7.784383 46 H 4.180052 6.053134 7.002201 8.091369 8.329107 47 O 7.603871 7.008988 5.466885 5.602691 5.865869 48 H 9.017073 7.945579 6.490169 6.627336 7.308934 49 H 8.425876 7.009695 5.195828 5.101513 5.772447 50 H 9.463638 8.340644 6.485464 6.315399 6.737689 36 37 38 39 40 36 C 0.000000 37 H 1.095303 0.000000 38 H 1.094331 1.764929 0.000000 39 H 1.090442 1.787586 1.792650 0.000000 40 H 3.955110 4.497366 4.239586 4.567183 0.000000 41 H 4.455281 4.598999 5.169908 4.946183 2.271677 42 O 4.095633 3.776528 4.755310 4.836886 3.310604 43 H 6.834550 7.115639 7.114026 7.539370 3.098767 44 H 8.616202 8.716431 8.767282 9.472897 5.256085 45 H 8.361152 8.208194 8.450115 9.343714 5.874101 46 H 9.176604 8.962698 9.448607 10.081151 6.570964 47 O 5.922708 5.143488 6.728964 6.414759 6.382985 48 H 6.232475 5.161367 6.759276 6.731969 8.097373 49 H 4.586108 3.519337 5.198752 4.999301 6.876990 50 H 6.005202 5.016773 6.766323 6.274151 7.884462 41 42 43 44 45 41 H 0.000000 42 O 2.039064 0.000000 43 H 3.387523 4.330984 0.000000 44 H 5.437062 5.678855 2.477744 0.000000 45 H 5.878313 5.281017 3.972306 2.301076 0.000000 46 H 6.014646 5.548321 4.276410 2.599989 1.754158 47 O 4.634018 3.137103 7.062668 7.951391 7.082817 48 H 6.979956 5.130594 9.303255 9.981901 8.600584 49 H 5.915477 4.266212 8.557680 9.621668 8.539848 50 H 6.464850 4.949853 9.235222 10.251371 9.211501 46 47 48 49 50 46 H 0.000000 47 O 6.849787 0.000000 48 H 8.789373 3.154318 0.000000 49 H 8.874469 3.097203 1.764347 0.000000 50 H 9.215375 2.586631 1.791994 1.786995 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.793778 -2.293849 -0.605838 2 6 0 -3.291524 -2.248256 -0.740131 3 8 0 -2.718297 -2.135163 0.504248 4 6 0 -1.331635 -2.007225 0.571773 5 6 0 -0.655471 -0.909000 0.054143 6 6 0 0.720420 -0.821070 0.188468 7 6 0 1.465500 -1.698721 0.955967 8 6 0 0.781480 -2.799519 1.501422 9 6 0 -0.589434 -2.958502 1.281758 10 1 0 -1.119781 -3.809604 1.698412 11 1 0 1.311883 -3.528097 2.109312 12 6 0 2.904161 -1.330796 1.265211 13 6 0 3.409634 -0.030015 0.574085 14 6 0 2.293415 1.055118 0.413499 15 6 0 1.208494 0.430774 -0.497887 16 6 0 1.839745 0.117571 -1.878539 17 1 0 1.099113 -0.365507 -2.527944 18 1 0 2.119468 1.066330 -2.357763 19 6 0 3.070222 -0.796796 -1.724020 20 7 0 4.041939 -0.343473 -0.719529 21 6 0 4.947513 0.690892 -1.203001 22 1 0 5.480189 0.315170 -2.083618 23 1 0 4.472344 1.648402 -1.486798 24 1 0 5.693318 0.908550 -0.429889 25 1 0 2.729893 -1.800660 -1.443799 26 1 0 3.590987 -0.900310 -2.682171 27 6 0 -0.138388 1.198841 -0.638183 28 6 0 -0.335330 2.291617 0.456027 29 6 0 0.458175 2.080378 1.718291 30 6 0 1.684971 1.553369 1.699248 31 1 0 2.264152 1.478981 2.618616 32 1 0 0.007657 2.453703 2.634533 33 8 0 -1.721655 2.412887 0.835559 34 6 0 -2.538802 3.030597 -0.051019 35 8 0 -2.159129 3.504466 -1.099787 36 6 0 -3.962004 3.034758 0.451470 37 1 0 -4.333242 2.005283 0.496762 38 1 0 -4.010328 3.445350 1.464702 39 1 0 -4.585151 3.621554 -0.224121 40 1 0 -0.038911 3.243374 -0.005380 41 1 0 -0.264078 1.659529 -1.618220 42 8 0 -1.193041 0.189290 -0.553698 43 1 0 2.756272 1.909425 -0.104830 44 1 0 4.201626 0.385303 1.209408 45 1 0 2.990673 -1.202375 2.353009 46 1 0 3.599885 -2.135256 0.998143 47 8 0 -2.664781 -2.301357 -1.766988 48 1 0 -5.090891 -3.084003 0.090747 49 1 0 -5.157989 -1.344751 -0.198076 50 1 0 -5.239645 -2.468053 -1.585475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2719487 0.1746404 0.1304045 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19434 -19.18953 -19.17574 -19.13543 -19.13508 Alpha occ. eigenvalues -- -14.32391 -10.31709 -10.31656 -10.25468 -10.24907 Alpha occ. eigenvalues -- -10.24302 -10.23955 -10.22329 -10.20943 -10.20659 Alpha occ. eigenvalues -- -10.20539 -10.20096 -10.19644 -10.19558 -10.19497 Alpha occ. eigenvalues -- -10.19370 -10.19238 -10.19130 -10.19089 -10.18594 Alpha occ. eigenvalues -- -10.18412 -10.18063 -1.10285 -1.10097 -1.06445 Alpha occ. eigenvalues -- -1.01823 -1.01316 -0.92888 -0.86400 -0.84330 Alpha occ. eigenvalues -- -0.79684 -0.78720 -0.77300 -0.75484 -0.74359 Alpha occ. eigenvalues -- -0.73292 -0.72878 -0.70821 -0.66997 -0.65357 Alpha occ. eigenvalues -- -0.63907 -0.61811 -0.60949 -0.60127 -0.57152 Alpha occ. eigenvalues -- -0.56571 -0.54295 -0.52466 -0.50734 -0.49374 Alpha occ. eigenvalues -- -0.48952 -0.48819 -0.48573 -0.47741 -0.47533 Alpha occ. eigenvalues -- -0.47356 -0.46442 -0.45800 -0.45646 -0.45152 Alpha occ. eigenvalues -- -0.44395 -0.43377 -0.42440 -0.42027 -0.41849 Alpha occ. eigenvalues -- -0.41331 -0.41074 -0.40825 -0.39841 -0.39391 Alpha occ. eigenvalues -- -0.39123 -0.38700 -0.38399 -0.37438 -0.37239 Alpha occ. eigenvalues -- -0.36733 -0.36173 -0.35982 -0.35103 -0.34652 Alpha occ. eigenvalues -- -0.33916 -0.32868 -0.32098 -0.31629 -0.31179 Alpha occ. eigenvalues -- -0.30444 -0.29495 -0.27385 -0.27096 -0.25467 Alpha occ. eigenvalues -- -0.23237 -0.20973 -0.20532 Alpha virt. eigenvalues -- -0.00379 0.00058 0.01141 0.01597 0.02108 Alpha virt. eigenvalues -- 0.06904 0.08053 0.09409 0.09676 0.10555 Alpha virt. eigenvalues -- 0.11219 0.12508 0.12588 0.12966 0.13231 Alpha virt. eigenvalues -- 0.13441 0.14668 0.14842 0.15126 0.15510 Alpha virt. eigenvalues -- 0.15926 0.16340 0.16811 0.17115 0.17580 Alpha virt. eigenvalues -- 0.17804 0.18662 0.18888 0.19350 0.19824 Alpha virt. eigenvalues -- 0.20049 0.20823 0.21464 0.21555 0.22085 Alpha virt. eigenvalues -- 0.22166 0.23058 0.23465 0.24279 0.24965 Alpha virt. eigenvalues -- 0.25614 0.26165 0.26742 0.28181 0.29069 Alpha virt. eigenvalues -- 0.29495 0.30049 0.30250 0.31571 0.33590 Alpha virt. eigenvalues -- 0.34443 0.35450 0.36808 0.37707 0.39013 Alpha virt. eigenvalues -- 0.40316 0.41739 0.45805 0.47459 0.48888 Alpha virt. eigenvalues -- 0.49793 0.50001 0.51291 0.51928 0.52058 Alpha virt. eigenvalues -- 0.52596 0.53012 0.53544 0.54338 0.54591 Alpha virt. eigenvalues -- 0.55526 0.55558 0.55740 0.56510 0.56917 Alpha virt. eigenvalues -- 0.57504 0.57917 0.58478 0.59417 0.59673 Alpha virt. eigenvalues -- 0.60278 0.60453 0.61020 0.62054 0.62328 Alpha virt. eigenvalues -- 0.63317 0.63549 0.64476 0.65237 0.65994 Alpha virt. eigenvalues -- 0.66815 0.67521 0.68159 0.68346 0.68974 Alpha virt. eigenvalues -- 0.70490 0.71244 0.72279 0.72915 0.73397 Alpha virt. eigenvalues -- 0.74115 0.75585 0.76385 0.76724 0.78321 Alpha virt. eigenvalues -- 0.78617 0.79241 0.80853 0.81062 0.81498 Alpha virt. eigenvalues -- 0.82379 0.82625 0.83137 0.83693 0.84221 Alpha virt. eigenvalues -- 0.84506 0.84747 0.85568 0.86332 0.86765 Alpha virt. eigenvalues -- 0.87108 0.87788 0.88132 0.88690 0.89325 Alpha virt. eigenvalues -- 0.89526 0.89910 0.90216 0.90687 0.90987 Alpha virt. eigenvalues -- 0.91967 0.92284 0.92933 0.93451 0.94361 Alpha virt. eigenvalues -- 0.95049 0.96122 0.96245 0.97276 0.98122 Alpha virt. eigenvalues -- 0.98663 0.99245 0.99591 1.00440 1.01350 Alpha virt. eigenvalues -- 1.01751 1.03455 1.04356 1.06317 1.06646 Alpha virt. eigenvalues -- 1.07998 1.08137 1.10478 1.11601 1.12140 Alpha virt. eigenvalues -- 1.12449 1.13121 1.15348 1.15856 1.16199 Alpha virt. eigenvalues -- 1.16748 1.19287 1.20818 1.21300 1.22157 Alpha virt. eigenvalues -- 1.23419 1.24493 1.26282 1.27558 1.29746 Alpha virt. eigenvalues -- 1.32099 1.33488 1.36951 1.37675 1.38055 Alpha virt. eigenvalues -- 1.40080 1.40762 1.41263 1.41877 1.42493 Alpha virt. eigenvalues -- 1.43911 1.44796 1.46428 1.48062 1.48398 Alpha virt. eigenvalues -- 1.50034 1.50260 1.51081 1.52029 1.53795 Alpha virt. eigenvalues -- 1.54830 1.56972 1.58395 1.62278 1.62630 Alpha virt. eigenvalues -- 1.63617 1.64796 1.66100 1.66733 1.68111 Alpha virt. eigenvalues -- 1.69561 1.71432 1.73579 1.74185 1.74575 Alpha virt. eigenvalues -- 1.75799 1.76593 1.77513 1.78516 1.78842 Alpha virt. eigenvalues -- 1.79924 1.80164 1.81463 1.81928 1.82593 Alpha virt. eigenvalues -- 1.83459 1.84819 1.85020 1.85576 1.86985 Alpha virt. eigenvalues -- 1.87672 1.88552 1.89499 1.90549 1.91321 Alpha virt. eigenvalues -- 1.92398 1.93356 1.93367 1.93965 1.95611 Alpha virt. eigenvalues -- 1.95842 1.96352 1.97465 1.97587 1.98145 Alpha virt. eigenvalues -- 1.99355 1.99703 2.01224 2.01909 2.02564 Alpha virt. eigenvalues -- 2.03821 2.05421 2.05838 2.06140 2.06670 Alpha virt. eigenvalues -- 2.07332 2.08769 2.10800 2.12329 2.13039 Alpha virt. eigenvalues -- 2.14751 2.16544 2.17272 2.18039 2.18711 Alpha virt. eigenvalues -- 2.19250 2.19557 2.20582 2.21084 2.22130 Alpha virt. eigenvalues -- 2.23091 2.24306 2.25189 2.26444 2.27655 Alpha virt. eigenvalues -- 2.28873 2.30510 2.30550 2.32247 2.34665 Alpha virt. eigenvalues -- 2.35062 2.36308 2.37030 2.37852 2.39480 Alpha virt. eigenvalues -- 2.40482 2.41398 2.42056 2.43285 2.44020 Alpha virt. eigenvalues -- 2.45042 2.46230 2.47326 2.51425 2.52130 Alpha virt. eigenvalues -- 2.52386 2.55804 2.55929 2.57350 2.58598 Alpha virt. eigenvalues -- 2.60646 2.61881 2.64301 2.65029 2.66232 Alpha virt. eigenvalues -- 2.67020 2.68221 2.69416 2.70661 2.72141 Alpha virt. eigenvalues -- 2.73218 2.74256 2.75318 2.76828 2.77465 Alpha virt. eigenvalues -- 2.80933 2.82297 2.83362 2.85454 2.88215 Alpha virt. eigenvalues -- 2.89605 2.90269 2.93970 2.94982 2.96643 Alpha virt. eigenvalues -- 2.97788 2.99301 3.00757 3.04825 3.08437 Alpha virt. eigenvalues -- 3.11710 3.13012 3.14133 3.17716 3.30294 Alpha virt. eigenvalues -- 3.47732 4.00547 4.04605 4.06858 4.07277 Alpha virt. eigenvalues -- 4.09789 4.11743 4.13924 4.16265 4.19514 Alpha virt. eigenvalues -- 4.24476 4.25802 4.29058 4.29209 4.31131 Alpha virt. eigenvalues -- 4.34047 4.39086 4.41599 4.45581 4.48942 Alpha virt. eigenvalues -- 4.50535 4.57559 4.59897 4.61906 4.74186 Alpha virt. eigenvalues -- 4.78103 4.90038 5.07326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265905 0.359535 -0.099641 0.002690 0.000159 -0.000001 2 C 0.359535 4.306819 0.224431 -0.008825 -0.009965 0.000068 3 O -0.099641 0.224431 8.396314 0.157462 -0.036927 0.005270 4 C 0.002690 -0.008825 0.157462 4.763355 0.419672 -0.033151 5 C 0.000159 -0.009965 -0.036927 0.419672 4.803725 0.415434 6 C -0.000001 0.000068 0.005270 -0.033151 0.415434 5.103334 7 C 0.000000 -0.000022 0.000250 -0.041628 -0.021440 0.524190 8 C 0.000008 0.000114 0.003692 -0.006784 -0.062382 -0.001665 9 C -0.000294 -0.002236 -0.049232 0.523801 -0.026293 -0.053742 10 H -0.000081 0.000114 -0.001389 -0.040031 0.006581 0.000395 11 H 0.000000 -0.000002 -0.000049 0.003993 0.000617 0.004550 12 C 0.000000 0.000000 0.000001 0.000128 0.009971 -0.036028 13 C 0.000000 0.000000 0.000000 0.000015 0.000009 -0.020616 14 C 0.000000 0.000000 0.000000 -0.000314 0.003920 -0.048547 15 C 0.000000 0.000009 -0.000109 0.009315 -0.063313 0.296082 16 C 0.000000 0.000001 0.000000 -0.000150 -0.001843 -0.057308 17 H 0.000000 0.000001 0.000000 -0.000084 0.002396 -0.005729 18 H 0.000000 0.000000 0.000000 0.000006 0.000075 0.006108 19 C 0.000000 0.000000 0.000000 0.000006 -0.000245 -0.005482 20 N 0.000000 0.000000 0.000000 0.000001 -0.000104 -0.003827 21 C 0.000000 0.000000 0.000000 0.000000 0.000005 0.000138 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000023 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 25 H 0.000000 0.000000 0.000000 -0.000037 0.000383 0.006233 26 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000191 27 C 0.000002 -0.000060 -0.000073 0.004033 -0.057761 -0.042410 28 C 0.000000 -0.000001 -0.000002 0.000008 -0.000180 -0.006373 29 C 0.000000 0.000000 -0.000001 -0.000053 0.003595 0.000387 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-0.000001 0.000001 40 H -0.000005 -0.000047 0.000018 0.590820 -0.005158 0.002877 41 H -0.000013 -0.000002 -0.000001 -0.005158 0.566597 -0.036980 42 O 0.000405 0.000003 0.000001 0.002877 -0.036980 8.311509 43 H 0.000000 0.000000 0.000000 0.001583 0.000687 -0.000052 44 H 0.000000 0.000000 0.000000 -0.000002 0.000003 0.000001 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 47 O -0.000001 0.000000 0.000000 0.000000 0.000008 -0.001411 48 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000408 -0.000001 -0.000001 0.000000 0.000000 0.000042 50 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000001 43 44 45 46 47 48 1 C 0.000000 0.000000 0.000000 0.000000 -0.071540 0.353798 2 C 0.000000 0.000000 0.000000 0.000000 0.588664 -0.019600 3 O 0.000000 0.000000 0.000000 0.000000 -0.080014 0.003495 4 C 0.000004 0.000000 0.000073 0.000004 0.013324 -0.000140 5 C -0.000027 0.000008 -0.000308 -0.000190 0.002772 -0.000004 6 C 0.006934 0.000675 -0.001475 -0.000422 -0.000759 0.000000 7 C -0.000104 0.003355 -0.030366 -0.027686 -0.000024 0.000000 8 C 0.000000 -0.000129 -0.003220 -0.000853 0.000017 0.000000 9 C 0.000000 0.000002 -0.000017 0.000000 -0.000465 0.000050 10 H 0.000000 0.000000 -0.000002 0.000000 -0.000002 0.000023 11 H 0.000000 -0.000002 0.001534 0.001989 0.000000 0.000000 12 C 0.005226 -0.033405 0.349184 0.347844 0.000000 0.000000 13 C -0.045262 0.369293 -0.024858 -0.032184 0.000000 0.000000 14 C 0.360530 -0.051847 -0.000818 0.005447 0.000000 0.000000 15 C -0.040542 0.004420 0.000688 0.000453 0.000010 0.000000 16 C -0.005393 -0.000173 -0.000070 0.000547 -0.000003 0.000000 17 H -0.000017 0.000021 -0.000001 -0.000021 0.000034 0.000000 18 H 0.004456 -0.000046 0.000004 -0.000010 0.000000 0.000000 19 C -0.000497 0.006461 0.000033 0.000105 0.000000 0.000000 20 N -0.005392 -0.043505 0.004005 0.005374 0.000000 0.000000 21 C 0.002655 -0.007521 -0.000183 0.000188 0.000000 0.000000 22 H -0.000148 0.000188 0.000003 -0.000051 0.000000 0.000000 23 H 0.004842 -0.001205 0.000011 0.000053 0.000000 0.000000 24 H 0.000181 0.007825 -0.000029 -0.000067 0.000000 0.000000 25 H 0.000014 -0.000027 0.000118 -0.001586 0.000000 0.000000 26 H -0.000123 -0.000197 0.000002 -0.000151 0.000000 0.000000 27 C -0.003567 -0.000139 -0.000001 0.000011 0.000042 0.000000 28 C 0.001552 0.000009 0.000011 0.000000 -0.000001 0.000000 29 C -0.006602 -0.000070 0.000002 0.000008 0.000000 0.000000 30 C -0.038738 -0.002269 0.001978 -0.000043 0.000000 0.000000 31 H 0.002759 0.003881 0.001520 -0.000070 0.000000 0.000000 32 H -0.000222 0.000000 -0.000006 0.000000 0.000000 0.000000 33 O -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 34 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 35 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000001 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.001583 -0.000002 0.000000 0.000000 0.000000 0.000000 41 H 0.000687 0.000003 0.000000 0.000000 0.000008 0.000000 42 O -0.000052 0.000001 0.000002 0.000001 -0.001411 0.000000 43 H 0.615968 -0.003639 -0.000094 -0.000095 0.000000 0.000000 44 H -0.003639 0.628840 -0.006724 -0.000552 0.000000 0.000000 45 H -0.000094 -0.006724 0.585542 -0.031792 0.000000 0.000000 46 H -0.000095 -0.000552 -0.031792 0.563529 0.000000 0.000000 47 O 0.000000 0.000000 0.000000 0.000000 7.985162 0.001397 48 H 0.000000 0.000000 0.000000 0.000000 0.001397 0.526230 49 H 0.000000 0.000000 0.000000 0.000000 0.000720 -0.024691 50 H 0.000000 0.000000 0.000000 0.000000 0.003175 -0.022537 49 50 1 C 0.356334 0.359698 2 C -0.020501 -0.023635 3 O 0.002268 0.003431 4 C 0.000028 -0.000074 5 C 0.000017 0.000005 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C -0.000009 0.000004 10 H 0.000002 0.000001 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 C 0.000000 0.000000 14 C 0.000000 0.000000 15 C 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 C 0.000000 0.000000 20 N 0.000000 0.000000 21 C 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 C -0.000001 0.000000 28 C 0.000000 0.000000 29 C 0.000000 0.000000 30 C 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 O 0.000000 0.000000 34 C 0.000000 0.000000 35 O 0.000000 0.000000 36 C 0.000005 0.000000 37 H 0.000408 -0.000001 38 H -0.000001 0.000000 39 H -0.000001 0.000000 40 H 0.000000 0.000000 41 H 0.000000 0.000000 42 O 0.000042 0.000001 43 H 0.000000 0.000000 44 H 0.000000 0.000000 45 H 0.000000 0.000000 46 H 0.000000 0.000000 47 O 0.000720 0.003175 48 H -0.024691 -0.022537 49 H 0.524080 -0.021963 50 H -0.021963 0.517410 Mulliken charges: 1 1 C -0.526406 2 C 0.600934 3 O -0.527780 4 C 0.296188 5 C 0.368539 6 C 0.010061 7 C 0.153014 8 C -0.220512 9 C -0.169204 10 H 0.135374 11 H 0.123076 12 C -0.362994 13 C 0.002600 14 C -0.146274 15 C -0.030548 16 C -0.281995 17 H 0.159485 18 H 0.135920 19 C -0.158237 20 N -0.376076 21 C -0.304358 22 H 0.152754 23 H 0.122864 24 H 0.148707 25 H 0.160306 26 H 0.142035 27 C 0.070264 28 C 0.099237 29 C -0.140087 30 C -0.108469 31 H 0.128356 32 H 0.144049 33 O -0.466073 34 C 0.620882 35 O -0.472225 36 C -0.527839 37 H 0.188076 38 H 0.179483 39 H 0.182314 40 H 0.172585 41 H 0.169702 42 O -0.551448 43 H 0.143139 44 H 0.126473 45 H 0.155257 46 H 0.170222 47 O -0.441103 48 H 0.181980 49 H 0.183264 50 H 0.184487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023325 2 C 0.600934 3 O -0.527780 4 C 0.296188 5 C 0.368539 6 C 0.010061 7 C 0.153014 8 C -0.097436 9 C -0.033831 12 C -0.037515 13 C 0.129073 14 C -0.003135 15 C -0.030548 16 C 0.013410 19 C 0.144104 20 N -0.376076 21 C 0.119968 27 C 0.239966 28 C 0.271822 29 C 0.003963 30 C 0.019887 33 O -0.466073 34 C 0.620882 35 O -0.472225 36 C 0.022034 42 O -0.551448 47 O -0.441103 Electronic spatial extent (au): = 8886.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8655 Y= 0.5392 Z= 2.7005 Tot= 2.8866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.1778 YY= -157.0797 ZZ= -158.0444 XY= 4.8931 XZ= -5.5734 YZ= 0.5741 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.2562 YY= -6.6457 ZZ= -7.6105 XY= 4.8931 XZ= -5.5734 YZ= 0.5741 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -127.4916 YYY= -24.3556 ZZZ= -0.1342 XYY= -23.5476 XXY= 9.2586 XXZ= 5.7478 XZZ= 19.3434 YZZ= 5.4289 YYZ= 39.8603 XYZ= -13.0134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6127.7421 YYYY= -3733.3696 ZZZZ= -1320.9842 XXXY= 119.4272 XXXZ= 20.6776 YYYX= 43.2408 YYYZ= 29.8111 ZZZX= -22.1099 ZZZY= 12.8198 XXYY= -1613.8283 XXZZ= -1308.7507 YYZZ= -866.1029 XXYZ= 30.4206 YYXZ= -67.8895 ZZXY= -18.5596 N-N= 2.685891420174D+03 E-N=-8.271053008874D+03 KE= 1.233535620262D+03 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C21H23N1O5\BESSELMAN\10-Oct- 2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C21H23O5N heroin \\0,1\C,0.2012622709,-0.0929156024,-0.243123572\C,0.0413330991,-0.1908 764138,1.254109355\O,1.2649540544,-0.0381041238,1.8617875186\C,1.32291 13423,-0.1703874889,3.2484747041\C,1.0412352213,-1.365966588,3.8984643 252\C,1.1558551122,-1.4444256193,5.2767082473\C,1.6927437205,-0.432162 1127,6.0523002614\C,2.0011975132,0.772141439,5.395285564\C,1.787640222 7,0.9011687577,4.0202653245\H,2.0212166772,1.8312117745,3.5106520901\H ,2.4206524241,1.6074820731,5.9502157875\C,2.037712738,-0.7465236217,7. 4955329423\C,1.6356414659,-2.174950331,7.967894528\C,1.7457961097,-3.2 508790961,6.8367498928\C,0.7481623888,-2.8237846208,5.7323048688\C,-0. 6834543701,-2.8304606317,6.3266150941\H,-1.4035291719,-2.4893831288,5. 5724369062\H,-0.9501557231,-3.8654528538,6.5829449317\C,-0.7650586783, -1.9242960418,7.5700868188\N,0.2888337918,-2.1623473546,8.5657670962\C ,0.0205292967,-3.2918269709,9.4466818047\H,-0.9345314354,-3.1265055339 ,9.957489383\H,-0.0340786587,-4.2804859234,8.9540126748\H,0.8029505394 ,-3.3469650845,10.2122398528\H,-0.7029599024,-0.8781159324,7.247996017 7\H,-1.735768435,-2.0413247432,8.0640417252\C,0.814589205,-3.582235530 2,4.3743494735\C,2.1264411616,-4.405781795,4.1981239152\C,3.2907064925 ,-3.9362004517,5.0297256699\C,3.124819355,-3.4458750909,6.2606576378\H ,3.9901963403,-3.1814072294,6.8667934686\H,4.2778590455,-4.0927051738, 4.6020877496\O,2.5591302948,-4.4188116287,2.8221666229\C,1.8509921351, -5.2023706182,1.9737022568\O,0.9221116879,-5.9002797294,2.3182643585\C ,2.3788929928,-5.073648386,0.5655946259\H,2.2070445336,-4.0533941966,0 .2060973269\H,3.4583863185,-5.2517375682,0.5423862103\H,1.8647341119,- 5.7839884388,-0.0825735243\H,1.8773417739,-5.4400691049,4.4716250432\H ,-0.0370438944,-4.2441393693,4.2158948199\O,0.7030495888,-2.5618829397 ,3.3326857858\H,1.4155048619,-4.2052161392,7.2759438408\H,2.3257985501 ,-2.4538239339,8.7736781229\H,3.1245899055,-0.6351641243,7.6120589654\ H,1.5828691903,-0.0312655541,8.1912610787\O,-0.9880847054,-0.373824381 4,1.8515112623\H,0.7151790884,0.8351801419,-0.5121557283\H,0.816439000 4,-0.9238158232,-0.6048823515\H,-0.7808408355,-0.1301755877,-0.7152661 822\\Version=EM64L-G09RevD.01\State=1-A\HF=-1244.941824\RMSD=4.484e-09 \RMSF=3.133e-06\Dipole=1.0739324,0.0200608,0.3688287\Quadrupole=-5.262 143,-5.0106062,10.2727492,-0.364766,-3.6627965,-4.7179808\PG=C01 [X(C2 1H23N1O5)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 9 hours 7 minutes 41.3 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 10 09:25:50 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.chk" ---------------- C21H23O5N heroin ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2012622709,-0.0929156024,-0.243123572 C,0,0.0413330991,-0.1908764138,1.254109355 O,0,1.2649540544,-0.0381041238,1.8617875186 C,0,1.3229113423,-0.1703874889,3.2484747041 C,0,1.0412352213,-1.365966588,3.8984643252 C,0,1.1558551122,-1.4444256193,5.2767082473 C,0,1.6927437205,-0.4321621127,6.0523002614 C,0,2.0011975132,0.772141439,5.395285564 C,0,1.7876402227,0.9011687577,4.0202653245 H,0,2.0212166772,1.8312117745,3.5106520901 H,0,2.4206524241,1.6074820731,5.9502157875 C,0,2.037712738,-0.7465236217,7.4955329423 C,0,1.6356414659,-2.174950331,7.967894528 C,0,1.7457961097,-3.2508790961,6.8367498928 C,0,0.7481623888,-2.8237846208,5.7323048688 C,0,-0.6834543701,-2.8304606317,6.3266150941 H,0,-1.4035291719,-2.4893831288,5.5724369062 H,0,-0.9501557231,-3.8654528538,6.5829449317 C,0,-0.7650586783,-1.9242960418,7.5700868188 N,0,0.2888337918,-2.1623473546,8.5657670962 C,0,0.0205292967,-3.2918269709,9.4466818047 H,0,-0.9345314354,-3.1265055339,9.957489383 H,0,-0.0340786587,-4.2804859234,8.9540126748 H,0,0.8029505394,-3.3469650845,10.2122398528 H,0,-0.7029599024,-0.8781159324,7.2479960177 H,0,-1.735768435,-2.0413247432,8.0640417252 C,0,0.814589205,-3.5822355302,4.3743494735 C,0,2.1264411616,-4.405781795,4.1981239152 C,0,3.2907064925,-3.9362004517,5.0297256699 C,0,3.124819355,-3.4458750909,6.2606576378 H,0,3.9901963403,-3.1814072294,6.8667934686 H,0,4.2778590455,-4.0927051738,4.6020877496 O,0,2.5591302948,-4.4188116287,2.8221666229 C,0,1.8509921351,-5.2023706182,1.9737022568 O,0,0.9221116879,-5.9002797294,2.3182643585 C,0,2.3788929928,-5.073648386,0.5655946259 H,0,2.2070445336,-4.0533941966,0.2060973269 H,0,3.4583863185,-5.2517375682,0.5423862103 H,0,1.8647341119,-5.7839884388,-0.0825735243 H,0,1.8773417739,-5.4400691049,4.4716250432 H,0,-0.0370438944,-4.2441393693,4.2158948199 O,0,0.7030495888,-2.5618829397,3.3326857858 H,0,1.4155048619,-4.2052161392,7.2759438408 H,0,2.3257985501,-2.4538239339,8.7736781229 H,0,3.1245899055,-0.6351641243,7.6120589654 H,0,1.5828691903,-0.0312655541,8.1912610787 O,0,-0.9880847054,-0.3738243814,1.8515112623 H,0,0.7151790884,0.8351801419,-0.5121557283 H,0,0.8164390004,-0.9238158232,-0.6048823515 H,0,-0.7808408355,-0.1301755877,-0.7152661822 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 calculate D2E/DX2 analytically ! ! R2 R(1,48) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,49) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,50) 1.0903 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3747 calculate D2E/DX2 analytically ! ! R6 R(2,47) 1.2042 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3942 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3897 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3852 calculate D2E/DX2 analytically ! ! R11 R(5,42) 1.3655 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3836 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.5088 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4061 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.5168 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3975 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5573 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0988 calculate D2E/DX2 analytically ! ! R21 R(12,46) 1.0966 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.565 calculate D2E/DX2 analytically ! ! R23 R(13,20) 1.4736 calculate D2E/DX2 analytically ! ! R24 R(13,44) 1.097 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.5484 calculate D2E/DX2 analytically ! ! R26 R(14,30) 1.5072 calculate D2E/DX2 analytically ! ! R27 R(14,43) 1.1012 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.5501 calculate D2E/DX2 analytically ! ! R29 R(15,27) 1.5568 calculate D2E/DX2 analytically ! ! R30 R(16,17) 1.0971 calculate D2E/DX2 analytically ! ! R31 R(16,18) 1.0991 calculate D2E/DX2 analytically ! ! R32 R(16,19) 1.5408 calculate D2E/DX2 analytically ! ! R33 R(19,20) 1.4693 calculate D2E/DX2 analytically ! ! R34 R(19,25) 1.0964 calculate D2E/DX2 analytically ! ! R35 R(19,26) 1.0954 calculate D2E/DX2 analytically ! ! R36 R(20,21) 1.4573 calculate D2E/DX2 analytically ! ! R37 R(21,22) 1.0956 calculate D2E/DX2 analytically ! ! R38 R(21,23) 1.106 calculate D2E/DX2 analytically ! ! R39 R(21,24) 1.096 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.5589 calculate D2E/DX2 analytically ! ! R41 R(27,41) 1.0902 calculate D2E/DX2 analytically ! ! R42 R(27,42) 1.4624 calculate D2E/DX2 analytically ! ! R43 R(28,29) 1.5058 calculate D2E/DX2 analytically ! ! R44 R(28,33) 1.4424 calculate D2E/DX2 analytically ! ! R45 R(28,40) 1.0985 calculate D2E/DX2 analytically ! ! R46 R(29,30) 1.3353 calculate D2E/DX2 analytically ! ! R47 R(29,32) 1.0871 calculate D2E/DX2 analytically ! ! R48 R(30,31) 1.0891 calculate D2E/DX2 analytically ! ! R49 R(33,34) 1.3547 calculate D2E/DX2 analytically ! ! R50 R(34,35) 1.2119 calculate D2E/DX2 analytically ! ! R51 R(34,36) 1.5093 calculate D2E/DX2 analytically ! ! R52 R(36,37) 1.0953 calculate D2E/DX2 analytically ! ! R53 R(36,38) 1.0943 calculate D2E/DX2 analytically ! ! R54 R(36,39) 1.0904 calculate D2E/DX2 analytically ! ! A1 A(2,1,48) 110.4094 calculate D2E/DX2 analytically ! ! A2 A(2,1,49) 109.7549 calculate D2E/DX2 analytically ! ! A3 A(2,1,50) 109.3891 calculate D2E/DX2 analytically ! ! A4 A(48,1,49) 107.3598 calculate D2E/DX2 analytically ! ! A5 A(48,1,50) 110.2114 calculate D2E/DX2 analytically ! ! A6 A(49,1,50) 109.6912 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6976 calculate D2E/DX2 analytically ! ! A8 A(1,2,47) 126.3508 calculate D2E/DX2 analytically ! ! A9 A(3,2,47) 123.9516 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.7825 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 122.5754 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 119.3082 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 117.9007 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.823 calculate D2E/DX2 analytically ! ! A15 A(4,5,42) 127.5796 calculate D2E/DX2 analytically ! ! A16 A(6,5,42) 112.5275 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 123.2565 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 109.2606 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 127.1874 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 116.7305 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 118.0326 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 124.9039 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.3514 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 120.283 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 119.3606 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 121.5 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 117.9195 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.5275 calculate D2E/DX2 analytically ! ! A29 A(7,12,13) 114.8337 calculate D2E/DX2 analytically ! ! A30 A(7,12,45) 107.7504 calculate D2E/DX2 analytically ! ! A31 A(7,12,46) 111.972 calculate D2E/DX2 analytically ! ! A32 A(13,12,45) 108.4324 calculate D2E/DX2 analytically ! ! A33 A(13,12,46) 107.3824 calculate D2E/DX2 analytically ! ! A34 A(45,12,46) 106.0754 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 113.1533 calculate D2E/DX2 analytically ! ! A36 A(12,13,20) 110.56 calculate D2E/DX2 analytically ! ! A37 A(12,13,44) 107.0705 calculate D2E/DX2 analytically ! ! A38 A(14,13,20) 111.3125 calculate D2E/DX2 analytically ! ! A39 A(14,13,44) 108.1709 calculate D2E/DX2 analytically ! ! A40 A(20,13,44) 106.2101 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 106.2939 calculate D2E/DX2 analytically ! ! A42 A(13,14,30) 115.443 calculate D2E/DX2 analytically ! ! A43 A(13,14,43) 106.6434 calculate D2E/DX2 analytically ! ! A44 A(15,14,30) 110.6443 calculate D2E/DX2 analytically ! ! A45 A(15,14,43) 109.2848 calculate D2E/DX2 analytically ! ! A46 A(30,14,43) 108.3452 calculate D2E/DX2 analytically ! ! A47 A(6,15,14) 107.0652 calculate D2E/DX2 analytically ! ! A48 A(6,15,16) 111.6708 calculate D2E/DX2 analytically ! ! A49 A(6,15,27) 99.8151 calculate D2E/DX2 analytically ! ! A50 A(14,15,16) 108.687 calculate D2E/DX2 analytically ! ! A51 A(14,15,27) 117.4067 calculate D2E/DX2 analytically ! ! A52 A(16,15,27) 111.8228 calculate D2E/DX2 analytically ! ! A53 A(15,16,17) 109.9548 calculate D2E/DX2 analytically ! ! A54 A(15,16,18) 108.5165 calculate D2E/DX2 analytically ! ! A55 A(15,16,19) 110.8427 calculate D2E/DX2 analytically ! ! A56 A(17,16,18) 107.0862 calculate D2E/DX2 analytically ! ! A57 A(17,16,19) 109.7051 calculate D2E/DX2 analytically ! ! A58 A(18,16,19) 110.6553 calculate D2E/DX2 analytically ! ! A59 A(16,19,20) 114.4331 calculate D2E/DX2 analytically ! ! A60 A(16,19,25) 108.7293 calculate D2E/DX2 analytically ! ! A61 A(16,19,26) 110.3659 calculate D2E/DX2 analytically ! ! A62 A(20,19,25) 108.2434 calculate D2E/DX2 analytically ! ! A63 A(20,19,26) 108.2243 calculate D2E/DX2 analytically ! ! A64 A(25,19,26) 106.5349 calculate D2E/DX2 analytically ! ! A65 A(13,20,19) 112.4584 calculate D2E/DX2 analytically ! ! A66 A(13,20,21) 114.0098 calculate D2E/DX2 analytically ! ! A67 A(19,20,21) 113.7756 calculate D2E/DX2 analytically ! ! A68 A(20,21,22) 108.9878 calculate D2E/DX2 analytically ! ! A69 A(20,21,23) 115.6363 calculate D2E/DX2 analytically ! ! A70 A(20,21,24) 109.2553 calculate D2E/DX2 analytically ! ! A71 A(22,21,23) 107.4296 calculate D2E/DX2 analytically ! ! A72 A(22,21,24) 107.7112 calculate D2E/DX2 analytically ! ! A73 A(23,21,24) 107.5432 calculate D2E/DX2 analytically ! ! A74 A(15,27,28) 113.0712 calculate D2E/DX2 analytically ! ! A75 A(15,27,41) 112.9071 calculate D2E/DX2 analytically ! ! A76 A(15,27,42) 106.1491 calculate D2E/DX2 analytically ! ! A77 A(28,27,41) 108.675 calculate D2E/DX2 analytically ! ! A78 A(28,27,42) 110.6253 calculate D2E/DX2 analytically ! ! A79 A(41,27,42) 105.1003 calculate D2E/DX2 analytically ! ! A80 A(27,28,29) 115.0532 calculate D2E/DX2 analytically ! ! A81 A(27,28,33) 111.4096 calculate D2E/DX2 analytically ! ! A82 A(27,28,40) 106.1672 calculate D2E/DX2 analytically ! ! A83 A(29,28,33) 107.3186 calculate D2E/DX2 analytically ! ! A84 A(29,28,40) 109.3569 calculate D2E/DX2 analytically ! ! A85 A(33,28,40) 107.2793 calculate D2E/DX2 analytically ! ! A86 A(28,29,30) 121.8383 calculate D2E/DX2 analytically ! ! A87 A(28,29,32) 116.0997 calculate D2E/DX2 analytically ! ! A88 A(30,29,32) 121.8891 calculate D2E/DX2 analytically ! ! A89 A(14,30,29) 120.8983 calculate D2E/DX2 analytically ! ! A90 A(14,30,31) 118.8717 calculate D2E/DX2 analytically ! ! A91 A(29,30,31) 120.2299 calculate D2E/DX2 analytically ! ! A92 A(28,33,34) 116.4779 calculate D2E/DX2 analytically ! ! A93 A(33,34,35) 123.757 calculate D2E/DX2 analytically ! ! A94 A(33,34,36) 110.6187 calculate D2E/DX2 analytically ! ! A95 A(35,34,36) 125.624 calculate D2E/DX2 analytically ! ! A96 A(34,36,37) 109.3158 calculate D2E/DX2 analytically ! ! A97 A(34,36,38) 110.5441 calculate D2E/DX2 analytically ! ! A98 A(34,36,39) 109.5164 calculate D2E/DX2 analytically ! ! A99 A(37,36,38) 107.4213 calculate D2E/DX2 analytically ! ! A100 A(37,36,39) 109.7377 calculate D2E/DX2 analytically ! ! A101 A(38,36,39) 110.2736 calculate D2E/DX2 analytically ! ! A102 A(5,42,27) 107.2801 calculate D2E/DX2 analytically ! ! D1 D(48,1,2,3) -53.8058 calculate D2E/DX2 analytically ! ! D2 D(48,1,2,47) 126.1698 calculate D2E/DX2 analytically ! ! D3 D(49,1,2,3) 64.3514 calculate D2E/DX2 analytically ! ! D4 D(49,1,2,47) -115.6731 calculate D2E/DX2 analytically ! ! D5 D(50,1,2,3) -175.2548 calculate D2E/DX2 analytically ! ! D6 D(50,1,2,47) 4.7207 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -176.6784 calculate D2E/DX2 analytically ! ! D8 D(47,2,3,4) 3.3453 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 64.5625 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) -120.8892 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) 178.0456 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,42) 1.3251 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) 3.4246 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,42) -173.2959 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,8) -173.016 calculate D2E/DX2 analytically ! ! D16 D(3,4,9,10) 4.3493 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,8) 1.7863 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) 179.1517 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) -7.8968 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,15) 177.9462 calculate D2E/DX2 analytically ! ! D21 D(42,5,6,7) 169.2899 calculate D2E/DX2 analytically ! ! D22 D(42,5,6,15) -4.8672 calculate D2E/DX2 analytically ! ! D23 D(4,5,42,27) 166.8217 calculate D2E/DX2 analytically ! ! D24 D(6,5,42,27) -10.0982 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) 6.5919 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,12) -167.1101 calculate D2E/DX2 analytically ! ! D27 D(15,6,7,8) 179.6632 calculate D2E/DX2 analytically ! ! D28 D(15,6,7,12) 5.9612 calculate D2E/DX2 analytically ! ! D29 D(5,6,15,14) 139.0708 calculate D2E/DX2 analytically ! ! D30 D(5,6,15,16) -102.0723 calculate D2E/DX2 analytically ! ! D31 D(5,6,15,27) 16.2671 calculate D2E/DX2 analytically ! ! D32 D(7,6,15,14) -34.7949 calculate D2E/DX2 analytically ! ! D33 D(7,6,15,16) 84.0619 calculate D2E/DX2 analytically ! ! D34 D(7,6,15,27) -157.5987 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) -1.1441 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,11) 179.674 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,9) 172.0753 calculate D2E/DX2 analytically ! ! D38 D(12,7,8,11) -7.1066 calculate D2E/DX2 analytically ! ! D39 D(6,7,12,13) -4.5009 calculate D2E/DX2 analytically ! ! D40 D(6,7,12,45) 116.4269 calculate D2E/DX2 analytically ! ! D41 D(6,7,12,46) -127.2991 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,13) -177.6397 calculate D2E/DX2 analytically ! ! D43 D(8,7,12,45) -56.7119 calculate D2E/DX2 analytically ! ! D44 D(8,7,12,46) 59.5622 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,4) -2.9417 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,10) 179.761 calculate D2E/DX2 analytically ! ! D47 D(11,8,9,4) 176.2477 calculate D2E/DX2 analytically ! ! D48 D(11,8,9,10) -1.0496 calculate D2E/DX2 analytically ! ! D49 D(7,12,13,14) 33.6825 calculate D2E/DX2 analytically ! ! D50 D(7,12,13,20) -91.9499 calculate D2E/DX2 analytically ! ! D51 D(7,12,13,44) 152.7684 calculate D2E/DX2 analytically ! ! D52 D(45,12,13,14) -86.8706 calculate D2E/DX2 analytically ! ! D53 D(45,12,13,20) 147.497 calculate D2E/DX2 analytically ! ! D54 D(45,12,13,44) 32.2152 calculate D2E/DX2 analytically ! ! D55 D(46,12,13,14) 158.9135 calculate D2E/DX2 analytically ! ! D56 D(46,12,13,20) 33.2811 calculate D2E/DX2 analytically ! ! D57 D(46,12,13,44) -82.0006 calculate D2E/DX2 analytically ! ! D58 D(12,13,14,15) -62.073 calculate D2E/DX2 analytically ! ! D59 D(12,13,14,30) 61.0087 calculate D2E/DX2 analytically ! ! D60 D(12,13,14,43) -178.593 calculate D2E/DX2 analytically ! ! D61 D(20,13,14,15) 63.1547 calculate D2E/DX2 analytically ! ! D62 D(20,13,14,30) -173.7636 calculate D2E/DX2 analytically ! ! D63 D(20,13,14,43) -53.3653 calculate D2E/DX2 analytically ! ! D64 D(44,13,14,15) 179.4777 calculate D2E/DX2 analytically ! ! D65 D(44,13,14,30) -57.4406 calculate D2E/DX2 analytically ! ! D66 D(44,13,14,43) 62.9577 calculate D2E/DX2 analytically ! ! D67 D(12,13,20,19) 69.4931 calculate D2E/DX2 analytically ! ! D68 D(12,13,20,21) -159.0781 calculate D2E/DX2 analytically ! ! D69 D(14,13,20,19) -57.1694 calculate D2E/DX2 analytically ! ! D70 D(14,13,20,21) 74.2594 calculate D2E/DX2 analytically ! ! D71 D(44,13,20,19) -174.6872 calculate D2E/DX2 analytically ! ! D72 D(44,13,20,21) -43.2584 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,6) 58.9273 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) -61.8435 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,27) 170.0294 calculate D2E/DX2 analytically ! ! D76 D(30,14,15,6) -67.1184 calculate D2E/DX2 analytically ! ! D77 D(30,14,15,16) 172.1108 calculate D2E/DX2 analytically ! ! D78 D(30,14,15,27) 43.9837 calculate D2E/DX2 analytically ! ! D79 D(43,14,15,6) 173.6619 calculate D2E/DX2 analytically ! ! D80 D(43,14,15,16) 52.8911 calculate D2E/DX2 analytically ! ! D81 D(43,14,15,27) -75.236 calculate D2E/DX2 analytically ! ! D82 D(13,14,30,29) -155.8126 calculate D2E/DX2 analytically ! ! D83 D(13,14,30,31) 24.3029 calculate D2E/DX2 analytically ! ! D84 D(15,14,30,29) -35.0647 calculate D2E/DX2 analytically ! ! D85 D(15,14,30,31) 145.0507 calculate D2E/DX2 analytically ! ! D86 D(43,14,30,29) 84.7207 calculate D2E/DX2 analytically ! ! D87 D(43,14,30,31) -95.1638 calculate D2E/DX2 analytically ! ! D88 D(6,15,16,17) 59.7186 calculate D2E/DX2 analytically ! ! D89 D(6,15,16,18) 176.542 calculate D2E/DX2 analytically ! ! D90 D(6,15,16,19) -61.7522 calculate D2E/DX2 analytically ! ! D91 D(14,15,16,17) 177.6069 calculate D2E/DX2 analytically ! ! D92 D(14,15,16,18) -65.5697 calculate D2E/DX2 analytically ! ! D93 D(14,15,16,19) 56.1362 calculate D2E/DX2 analytically ! ! D94 D(27,15,16,17) -51.1796 calculate D2E/DX2 analytically ! ! D95 D(27,15,16,18) 65.6438 calculate D2E/DX2 analytically ! ! D96 D(27,15,16,19) -172.6503 calculate D2E/DX2 analytically ! ! D97 D(6,15,27,28) 99.8215 calculate D2E/DX2 analytically ! ! D98 D(6,15,27,41) -136.2733 calculate D2E/DX2 analytically ! ! D99 D(6,15,27,42) -21.6413 calculate D2E/DX2 analytically ! ! D100 D(14,15,27,28) -15.3401 calculate D2E/DX2 analytically ! ! D101 D(14,15,27,41) 108.5651 calculate D2E/DX2 analytically ! ! D102 D(14,15,27,42) -136.8028 calculate D2E/DX2 analytically ! ! D103 D(16,15,27,28) -141.9517 calculate D2E/DX2 analytically ! ! D104 D(16,15,27,41) -18.0465 calculate D2E/DX2 analytically ! ! D105 D(16,15,27,42) 96.5855 calculate D2E/DX2 analytically ! ! D106 D(15,16,19,20) -49.8067 calculate D2E/DX2 analytically ! ! D107 D(15,16,19,25) 71.3318 calculate D2E/DX2 analytically ! ! D108 D(15,16,19,26) -172.1544 calculate D2E/DX2 analytically ! ! D109 D(17,16,19,20) -171.4242 calculate D2E/DX2 analytically ! ! D110 D(17,16,19,25) -50.2856 calculate D2E/DX2 analytically ! ! D111 D(17,16,19,26) 66.2281 calculate D2E/DX2 analytically ! ! D112 D(18,16,19,20) 70.6363 calculate D2E/DX2 analytically ! ! D113 D(18,16,19,25) -168.2252 calculate D2E/DX2 analytically ! ! D114 D(18,16,19,26) -51.7114 calculate D2E/DX2 analytically ! ! D115 D(16,19,20,13) 50.1737 calculate D2E/DX2 analytically ! ! D116 D(16,19,20,21) -81.3724 calculate D2E/DX2 analytically ! ! D117 D(25,19,20,13) -71.2323 calculate D2E/DX2 analytically ! ! D118 D(25,19,20,21) 157.2216 calculate D2E/DX2 analytically ! ! D119 D(26,19,20,13) 173.6793 calculate D2E/DX2 analytically ! ! D120 D(26,19,20,21) 42.1332 calculate D2E/DX2 analytically ! ! D121 D(13,20,21,22) 171.7152 calculate D2E/DX2 analytically ! ! D122 D(13,20,21,23) -67.1879 calculate D2E/DX2 analytically ! ! D123 D(13,20,21,24) 54.2643 calculate D2E/DX2 analytically ! ! D124 D(19,20,21,22) -57.5005 calculate D2E/DX2 analytically ! ! D125 D(19,20,21,23) 63.5964 calculate D2E/DX2 analytically ! ! D126 D(19,20,21,24) -174.9513 calculate D2E/DX2 analytically ! ! D127 D(15,27,28,29) -23.1097 calculate D2E/DX2 analytically ! ! D128 D(15,27,28,33) -145.5373 calculate D2E/DX2 analytically ! ! D129 D(15,27,28,40) 97.9849 calculate D2E/DX2 analytically ! ! D130 D(41,27,28,29) -149.3061 calculate D2E/DX2 analytically ! ! D131 D(41,27,28,33) 88.2663 calculate D2E/DX2 analytically ! ! D132 D(41,27,28,40) -28.2115 calculate D2E/DX2 analytically ! ! D133 D(42,27,28,29) 95.7939 calculate D2E/DX2 analytically ! ! D134 D(42,27,28,33) -26.6337 calculate D2E/DX2 analytically ! ! D135 D(42,27,28,40) -143.1115 calculate D2E/DX2 analytically ! ! D136 D(15,27,42,5) 20.3187 calculate D2E/DX2 analytically ! ! D137 D(28,27,42,5) -102.6991 calculate D2E/DX2 analytically ! ! D138 D(41,27,42,5) 140.1766 calculate D2E/DX2 analytically ! ! D139 D(27,28,29,30) 35.5568 calculate D2E/DX2 analytically ! ! D140 D(27,28,29,32) -149.1389 calculate D2E/DX2 analytically ! ! D141 D(33,28,29,30) 160.1562 calculate D2E/DX2 analytically ! ! D142 D(33,28,29,32) -24.5394 calculate D2E/DX2 analytically ! ! D143 D(40,28,29,30) -83.7831 calculate D2E/DX2 analytically ! ! D144 D(40,28,29,32) 91.5212 calculate D2E/DX2 analytically ! ! D145 D(27,28,33,34) -74.245 calculate D2E/DX2 analytically ! ! D146 D(29,28,33,34) 158.9776 calculate D2E/DX2 analytically ! ! D147 D(40,28,33,34) 41.5519 calculate D2E/DX2 analytically ! ! D148 D(28,29,30,14) -4.3457 calculate D2E/DX2 analytically ! ! D149 D(28,29,30,31) 175.5372 calculate D2E/DX2 analytically ! ! D150 D(32,29,30,14) -179.3787 calculate D2E/DX2 analytically ! ! D151 D(32,29,30,31) 0.5042 calculate D2E/DX2 analytically ! ! D152 D(28,33,34,35) -2.1149 calculate D2E/DX2 analytically ! ! D153 D(28,33,34,36) 177.6862 calculate D2E/DX2 analytically ! ! D154 D(33,34,36,37) -65.4015 calculate D2E/DX2 analytically ! ! D155 D(33,34,36,38) 52.6429 calculate D2E/DX2 analytically ! ! D156 D(33,34,36,39) 174.3397 calculate D2E/DX2 analytically ! ! D157 D(35,34,36,37) 114.3951 calculate D2E/DX2 analytically ! ! D158 D(35,34,36,38) -127.5605 calculate D2E/DX2 analytically ! ! D159 D(35,34,36,39) -5.8637 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 0.201262 -0.092916 -0.243124 2 6 0 0.041333 -0.190876 1.254109 3 8 0 1.264954 -0.038104 1.861788 4 6 0 1.322911 -0.170387 3.248475 5 6 0 1.041235 -1.365967 3.898464 6 6 0 1.155855 -1.444426 5.276708 7 6 0 1.692744 -0.432162 6.052300 8 6 0 2.001198 0.772141 5.395286 9 6 0 1.787640 0.901169 4.020265 10 1 0 2.021217 1.831212 3.510652 11 1 0 2.420652 1.607482 5.950216 12 6 0 2.037713 -0.746524 7.495533 13 6 0 1.635641 -2.174950 7.967895 14 6 0 1.745796 -3.250879 6.836750 15 6 0 0.748162 -2.823785 5.732305 16 6 0 -0.683454 -2.830461 6.326615 17 1 0 -1.403529 -2.489383 5.572437 18 1 0 -0.950156 -3.865453 6.582945 19 6 0 -0.765059 -1.924296 7.570087 20 7 0 0.288834 -2.162347 8.565767 21 6 0 0.020529 -3.291827 9.446682 22 1 0 -0.934531 -3.126506 9.957489 23 1 0 -0.034079 -4.280486 8.954013 24 1 0 0.802951 -3.346965 10.212240 25 1 0 -0.702960 -0.878116 7.247996 26 1 0 -1.735768 -2.041325 8.064042 27 6 0 0.814589 -3.582236 4.374349 28 6 0 2.126441 -4.405782 4.198124 29 6 0 3.290706 -3.936200 5.029726 30 6 0 3.124819 -3.445875 6.260658 31 1 0 3.990196 -3.181407 6.866793 32 1 0 4.277859 -4.092705 4.602088 33 8 0 2.559130 -4.418812 2.822167 34 6 0 1.850992 -5.202371 1.973702 35 8 0 0.922112 -5.900280 2.318264 36 6 0 2.378893 -5.073648 0.565595 37 1 0 2.207045 -4.053394 0.206097 38 1 0 3.458386 -5.251738 0.542386 39 1 0 1.864734 -5.783988 -0.082574 40 1 0 1.877342 -5.440069 4.471625 41 1 0 -0.037044 -4.244139 4.215895 42 8 0 0.703050 -2.561883 3.332686 43 1 0 1.415505 -4.205216 7.275944 44 1 0 2.325799 -2.453824 8.773678 45 1 0 3.124590 -0.635164 7.612059 46 1 0 1.582869 -0.031266 8.191261 47 8 0 -0.988085 -0.373824 1.851511 48 1 0 0.715179 0.835180 -0.512156 49 1 0 0.816439 -0.923816 -0.604882 50 1 0 -0.780841 -0.130176 -0.715266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508933 0.000000 3 O 2.359045 1.374722 0.000000 4 C 3.668154 2.370729 1.394188 0.000000 5 C 4.413498 3.061577 2.441582 1.389690 0.000000 6 C 5.762497 4.358308 3.694770 2.401002 1.385226 7 C 6.478577 5.080159 4.230683 2.840201 2.436281 8 C 5.981618 4.681646 3.699211 2.440744 2.780918 9 C 4.656317 3.448735 2.411319 1.399952 2.389949 10 H 4.594054 3.619498 2.604809 2.136063 3.366409 11 H 6.795182 5.563153 4.556187 3.415444 3.867024 12 C 7.980386 6.576446 5.730454 4.345156 3.783593 13 C 8.591457 7.180061 6.479820 5.137022 4.191424 14 C 7.904614 6.590500 5.941665 4.748050 3.561295 15 C 6.592609 5.242714 4.796665 3.679710 2.360952 16 C 7.172053 5.763943 5.615001 4.536126 3.318917 17 H 6.491468 5.100854 5.186375 4.267554 3.168773 18 H 7.883718 6.548439 6.468743 5.471657 4.173668 19 C 8.082944 6.598983 6.345341 5.110004 4.129799 20 N 9.049131 7.576826 7.099899 5.771553 4.794168 21 C 10.205784 8.759827 8.346612 7.060974 5.960998 22 H 10.702579 9.236831 8.939594 7.671086 6.611727 23 H 10.108335 8.718894 8.365701 7.161529 5.933742 24 H 10.966562 9.528329 8.994001 7.671703 6.621548 25 H 7.586240 6.078894 5.795649 4.538855 3.807831 26 H 8.749708 7.277185 7.175318 6.003800 5.051722 27 C 5.820016 4.672809 4.367684 3.628594 2.278088 28 C 6.483194 5.548002 5.027647 4.414302 3.241596 29 C 7.219310 6.232267 5.416148 4.607214 3.598052 30 C 7.879638 6.720746 5.867032 4.800931 3.774560 31 H 8.628193 7.485921 6.508255 5.410442 4.561050 32 H 7.489528 6.661935 5.746880 5.093973 4.290212 33 O 5.802493 5.164644 4.667742 4.445119 3.575232 34 C 5.808826 5.376593 5.198617 5.217736 4.367884 35 O 6.387943 5.874137 5.889908 5.818728 4.803251 36 C 5.495798 5.457078 5.317676 5.688138 5.161807 37 H 4.462102 4.550569 4.444255 5.011536 4.713274 38 H 6.151368 6.147773 5.808093 6.140300 5.674953 39 H 5.931376 6.032778 6.095528 6.549960 6.003810 40 H 7.323261 6.424746 6.030547 5.438109 4.198321 41 H 6.096909 5.020683 4.992770 4.402367 3.089875 42 O 4.374243 3.221804 2.974683 2.471957 1.365537 43 H 8.655737 7.366530 6.833782 5.701660 4.428181 44 H 9.559825 8.178241 7.398333 6.061991 5.157640 45 H 8.399034 7.080070 6.072919 4.743725 4.320327 46 H 8.547016 7.108156 6.337456 4.951572 4.528013 47 O 2.425067 1.204184 2.277937 2.708061 3.048361 48 H 1.094464 2.150942 2.588529 3.939904 4.940134 49 H 1.095311 2.143324 2.658968 3.958855 4.530581 50 H 1.090336 2.134969 3.291650 4.487609 5.112108 6 7 8 9 10 6 C 0.000000 7 C 1.383644 0.000000 8 C 2.375254 1.406115 0.000000 9 C 2.734888 2.432271 1.397475 0.000000 10 H 3.820681 3.419171 2.161914 1.085930 0.000000 11 H 3.371567 2.168045 1.087053 2.150417 2.482151 12 C 2.487554 1.516821 2.592049 3.854207 4.745974 13 C 2.829549 2.590381 3.929033 5.006934 6.005415 14 C 2.458665 2.926319 4.281091 5.017354 6.080003 15 C 1.508779 2.591233 3.822874 4.229287 5.312758 16 C 2.531098 3.387241 4.588406 5.034939 6.080796 17 H 2.780259 3.748244 4.718166 4.908018 5.886203 18 H 3.464521 4.365087 5.623904 6.064943 7.121799 19 C 3.029814 3.251297 4.433138 5.205839 6.192429 20 N 3.476355 3.358872 4.647082 5.682705 6.671121 21 C 4.700057 4.742975 6.070642 7.081659 8.092263 22 H 5.395259 5.423335 6.680693 7.673526 8.653157 23 H 4.793928 5.119712 6.506607 7.383093 8.438440 24 H 5.301289 5.156831 6.450262 7.573427 8.556224 25 H 2.768009 2.714398 3.669925 4.448279 5.359975 26 H 4.060419 4.288497 5.385422 6.117582 7.060087 27 C 2.345409 3.675546 4.627197 4.601426 5.613139 28 C 3.297728 4.406327 5.315992 5.320728 6.275650 29 C 3.290522 3.984649 4.895401 5.165110 6.097724 30 C 2.975025 3.343160 4.450063 5.069931 6.052117 31 H 3.684965 3.674240 4.663904 5.442555 6.345622 32 H 4.149145 4.710150 5.429464 5.610569 6.432454 33 O 4.103770 5.203630 5.820500 5.507525 6.310797 34 C 5.051259 6.278128 6.886551 6.437828 7.201560 35 O 5.353659 6.666124 7.426553 7.064393 7.899733 36 C 6.071381 7.219289 7.592221 6.926960 7.515211 37 H 5.798518 6.896080 7.089135 6.266695 6.751533 38 H 6.497005 7.530269 7.871540 7.262595 7.813081 39 H 6.932259 8.142991 8.544495 7.844142 8.421819 40 H 4.139308 5.254688 6.281723 6.357914 7.335918 41 H 3.222845 4.571184 5.541522 5.462778 6.453193 42 O 2.287568 3.593259 4.129797 3.693485 4.590045 43 H 3.418527 3.976192 5.352943 6.067380 7.140222 44 H 3.823147 3.448735 4.682494 5.842989 6.793655 45 H 3.159855 2.127026 2.855977 4.129011 4.911413 46 H 3.267106 2.178978 2.939037 4.278852 5.056587 47 O 4.180268 4.983661 4.775708 3.746165 4.082992 48 H 6.237126 6.756765 6.046129 4.658043 4.345204 49 H 5.914334 6.732586 6.346805 5.066142 5.096988 50 H 6.432869 7.211780 6.774419 5.485073 5.436631 11 12 13 14 15 11 H 0.000000 12 C 2.841829 0.000000 13 C 4.358218 1.557302 0.000000 14 C 4.984481 2.605956 1.565006 0.000000 15 C 4.741396 3.014453 2.491278 1.548380 0.000000 16 C 5.428857 3.621314 2.915767 2.517588 1.550089 17 H 5.617062 4.310221 3.882479 3.478019 2.183382 18 H 6.458770 4.414510 3.385592 2.776738 2.166321 19 C 5.024559 3.041091 2.446311 2.932916 2.544869 20 N 5.059385 2.491693 1.473601 2.509410 2.945673 21 C 6.479899 3.788744 2.458213 3.128892 3.813805 22 H 7.051676 4.534289 3.386700 4.115658 4.557991 23 H 7.051005 4.348376 2.862460 2.951414 3.621226 24 H 6.732634 3.958210 2.665348 3.506012 4.510714 25 H 4.197545 2.754973 2.769312 3.434463 2.861591 26 H 5.920970 4.029748 3.375427 3.884657 3.495590 27 C 5.656497 4.390795 3.945649 2.653368 1.556825 28 C 6.270226 4.926556 4.407796 2.905346 2.599246 29 C 5.686538 4.221876 3.804481 2.474217 2.862799 30 C 5.111619 3.161205 2.597606 1.507186 2.512897 31 H 5.122211 3.183734 2.787348 2.245676 3.453367 32 H 6.144819 4.958549 4.689110 3.480478 3.917436 33 O 6.791177 5.966400 5.689135 4.259396 3.780558 34 C 7.906407 7.097891 6.718779 5.241051 4.582685 35 O 8.473676 7.389850 6.804816 5.302310 4.598995 36 C 8.580990 8.177069 7.984292 6.561302 5.866521 37 H 8.067592 8.006244 8.006282 6.694948 5.846302 38 H 8.796045 8.406040 8.241795 6.823153 6.338417 39 H 9.557062 9.101301 8.825399 7.369384 6.619845 40 H 7.221454 5.585616 4.789919 3.225472 3.115976 41 H 6.579484 5.224362 4.599665 3.321741 2.221138 42 O 5.213945 4.733514 4.743902 3.720282 2.414291 43 H 6.046101 3.521067 2.156209 1.101246 2.176355 44 H 4.947236 2.152097 1.096984 2.173336 3.446122 45 H 2.878665 1.098763 2.171296 3.056819 3.737772 46 H 2.899941 1.096592 2.155936 3.496735 3.813314 47 O 5.687217 6.414775 6.894791 6.372139 4.906875 48 H 6.728100 8.268855 9.045407 8.471391 7.237569 49 H 7.207654 8.193880 8.702237 7.852186 6.616229 50 H 7.595898 8.702951 9.242173 8.553107 7.152940 16 17 18 19 20 16 C 0.000000 17 H 1.097099 0.000000 18 H 1.099110 1.766421 0.000000 19 C 1.540784 2.171998 2.185589 0.000000 20 N 2.530913 3.454138 2.892619 1.469264 0.000000 21 C 3.231605 4.204953 3.077704 2.451305 1.457300 22 H 3.651565 4.455847 3.454539 2.678380 2.088807 23 H 3.070420 4.064296 2.575541 2.828642 2.177503 24 H 4.192166 5.208817 4.063741 3.385796 2.092488 25 H 2.158929 2.427855 3.070437 1.096399 2.090317 26 H 2.179163 2.553279 2.477555 1.095429 2.089351 27 C 2.573061 2.747688 2.841202 3.931512 4.456510 28 C 3.861039 4.245234 3.929984 5.088092 5.242719 29 C 4.324181 4.942030 4.516902 5.191380 4.966023 30 C 3.858242 4.679152 4.109177 4.377323 3.873472 31 H 4.717835 5.589860 4.995555 4.968642 4.198223 32 H 5.402026 5.982507 5.595317 6.240355 5.945533 33 O 5.031737 5.195128 5.173466 6.309959 6.575319 34 C 5.567515 5.559056 5.556878 6.993498 7.425456 35 O 5.297972 5.256659 5.082657 6.799752 7.307836 36 C 6.899219 6.786281 6.982178 8.298540 8.766230 37 H 6.878320 6.654320 7.118105 8.221606 8.782919 38 H 7.514967 7.521319 7.605615 8.848612 9.163244 39 H 7.502952 7.315402 7.485554 8.965280 9.507552 40 H 4.099844 4.547796 3.864173 5.379908 5.479856 41 H 2.621350 2.605121 2.565171 4.142739 4.833368 42 O 3.310308 3.075616 3.872540 4.529617 5.264631 43 H 2.682687 3.713889 2.488380 3.169223 2.665773 44 H 3.896867 4.914987 4.186154 3.358933 2.068190 45 H 4.579617 5.301137 5.300697 4.097925 3.359071 46 H 4.055690 4.671098 4.868664 3.079316 2.521169 47 O 5.114139 4.300404 5.880423 5.929233 7.064741 48 H 7.884281 7.250097 8.672355 8.667667 9.569515 49 H 7.343748 6.748224 7.964857 8.386430 9.268934 50 H 7.542487 6.744539 8.200296 8.477393 9.560936 21 22 23 24 25 21 C 0.000000 22 H 1.095626 0.000000 23 H 1.105962 1.774669 0.000000 24 H 1.096039 1.769843 1.776292 0.000000 25 H 3.344197 3.528489 3.864456 4.141223 0.000000 26 H 2.561256 2.324810 2.949854 3.572750 1.756610 27 C 5.142317 5.868438 4.709682 5.842641 4.227654 28 C 5.763950 6.646532 5.225134 6.248385 5.454508 29 C 5.533424 6.541490 5.154877 5.778804 5.497452 30 C 4.450966 5.499717 4.234309 4.584306 4.713822 31 H 4.735639 5.814496 4.664681 4.623630 5.241773 32 H 6.498950 7.535442 6.129218 6.641154 6.491762 33 O 7.183230 8.049134 6.659084 7.671128 6.539551 34 C 7.927559 8.706849 7.288902 8.509666 7.282858 35 O 7.644031 8.336588 6.897187 8.297497 7.222551 36 C 9.360047 10.147799 8.764536 9.925865 8.470820 37 H 9.526239 10.286801 9.033284 10.128841 8.254626 38 H 9.744054 10.604645 9.159481 10.207133 9.022781 39 H 10.020912 10.756438 9.355528 10.632481 9.186832 40 H 5.728341 6.584369 5.008988 6.204036 5.931072 41 H 5.317081 5.917812 4.738258 6.121002 4.578995 42 O 6.195127 6.847517 5.924211 6.924926 4.487938 43 H 2.737214 3.725181 2.218755 3.119880 3.944397 44 H 2.543511 3.533223 2.989688 2.277329 3.739511 45 H 4.478715 5.308888 5.006635 4.416426 3.852493 46 H 3.827303 4.363184 4.610009 3.960618 2.613794 47 O 8.198698 8.560783 8.161964 9.052577 5.427491 48 H 10.802461 11.315033 10.786092 11.511329 8.072574 49 H 10.357359 10.930756 10.166764 11.085214 7.998647 50 H 10.672555 11.086448 10.548824 11.500718 7.998689 26 27 28 29 30 26 H 0.000000 27 C 4.742632 0.000000 28 C 5.954212 1.558923 0.000000 29 C 6.169528 2.585723 1.505849 0.000000 30 C 5.371245 2.985618 2.484396 1.335339 0.000000 31 H 5.959854 4.056775 3.477711 2.105663 1.089138 32 H 7.235814 3.508088 2.211290 1.087124 2.121024 33 O 7.181633 2.480434 1.442445 2.375170 3.617987 34 C 7.742693 3.076049 2.378755 3.607665 4.804779 35 O 7.414163 3.100383 2.686597 4.101204 5.139892 36 C 9.074808 4.379266 3.702033 4.696132 5.969907 37 H 9.018952 4.419870 4.008360 4.945245 6.153787 38 H 9.688204 4.945790 3.981725 4.679206 6.005917 39 H 9.661185 5.080815 4.504699 5.619904 6.876858 40 H 6.124662 2.142534 1.098455 2.137919 2.955275 41 H 4.748294 1.090185 2.169588 3.439632 3.849112 42 O 5.348322 1.462403 2.484953 3.385951 3.901209 43 H 3.903082 3.027946 3.165222 2.938409 2.128183 44 H 4.143678 4.786560 4.978512 4.140733 2.817423 45 H 5.079829 4.950161 5.183513 4.194387 3.118715 46 H 3.881994 5.269578 5.947857 5.306650 4.214783 47 O 6.475733 4.461866 5.609237 6.410899 6.767130 48 H 9.371904 6.587972 7.186521 7.753184 8.366887 49 H 9.105648 5.644462 6.075283 6.851662 7.669749 50 H 9.035520 6.353448 7.132636 8.004265 8.655146 31 32 33 34 35 31 H 0.000000 32 H 2.458070 0.000000 33 O 4.465213 2.495695 0.000000 34 C 5.709889 3.745591 1.354738 0.000000 35 O 6.123278 4.443446 2.264618 1.211866 0.000000 36 C 6.773624 4.567450 2.356568 1.509310 2.424331 37 H 6.950170 4.859480 2.664829 2.138071 3.085983 38 H 6.675868 4.300706 2.588402 2.152863 3.163390 39 H 7.719114 5.534407 3.283810 2.136993 2.581876 40 H 3.911846 2.755883 2.056335 2.509345 2.400254 41 H 4.937138 4.334797 2.951798 3.083880 2.695140 42 O 4.866114 4.090729 2.674668 3.183832 3.495988 43 H 2.800826 3.918576 4.603220 5.412738 5.262629 44 H 2.633592 4.888623 6.271851 7.349804 7.451225 45 H 2.790708 4.727002 6.130155 7.366987 7.784383 46 H 4.180052 6.053134 7.002201 8.091369 8.329107 47 O 7.603871 7.008988 5.466885 5.602691 5.865869 48 H 9.017073 7.945579 6.490169 6.627336 7.308934 49 H 8.425876 7.009695 5.195828 5.101513 5.772447 50 H 9.463638 8.340644 6.485464 6.315399 6.737689 36 37 38 39 40 36 C 0.000000 37 H 1.095303 0.000000 38 H 1.094331 1.764929 0.000000 39 H 1.090442 1.787586 1.792650 0.000000 40 H 3.955110 4.497366 4.239586 4.567183 0.000000 41 H 4.455281 4.598999 5.169908 4.946183 2.271677 42 O 4.095633 3.776528 4.755310 4.836886 3.310604 43 H 6.834550 7.115639 7.114026 7.539370 3.098767 44 H 8.616202 8.716431 8.767282 9.472897 5.256085 45 H 8.361152 8.208194 8.450115 9.343714 5.874101 46 H 9.176604 8.962698 9.448607 10.081151 6.570964 47 O 5.922708 5.143488 6.728964 6.414759 6.382985 48 H 6.232475 5.161367 6.759276 6.731969 8.097373 49 H 4.586108 3.519337 5.198752 4.999301 6.876990 50 H 6.005202 5.016773 6.766323 6.274151 7.884462 41 42 43 44 45 41 H 0.000000 42 O 2.039064 0.000000 43 H 3.387523 4.330984 0.000000 44 H 5.437062 5.678855 2.477744 0.000000 45 H 5.878313 5.281017 3.972306 2.301076 0.000000 46 H 6.014646 5.548321 4.276410 2.599989 1.754158 47 O 4.634018 3.137103 7.062668 7.951391 7.082817 48 H 6.979956 5.130594 9.303255 9.981901 8.600584 49 H 5.915477 4.266212 8.557680 9.621668 8.539848 50 H 6.464850 4.949853 9.235222 10.251371 9.211501 46 47 48 49 50 46 H 0.000000 47 O 6.849787 0.000000 48 H 8.789373 3.154318 0.000000 49 H 8.874469 3.097203 1.764347 0.000000 50 H 9.215375 2.586631 1.791994 1.786995 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 -4.793778 -2.293849 -0.605838 2 6 0 -3.291524 -2.248256 -0.740131 3 8 0 -2.718297 -2.135163 0.504248 4 6 0 -1.331635 -2.007225 0.571773 5 6 0 -0.655471 -0.909000 0.054143 6 6 0 0.720420 -0.821070 0.188468 7 6 0 1.465500 -1.698721 0.955967 8 6 0 0.781480 -2.799519 1.501422 9 6 0 -0.589434 -2.958502 1.281758 10 1 0 -1.119781 -3.809604 1.698412 11 1 0 1.311883 -3.528097 2.109312 12 6 0 2.904161 -1.330796 1.265211 13 6 0 3.409634 -0.030015 0.574085 14 6 0 2.293415 1.055118 0.413499 15 6 0 1.208494 0.430774 -0.497887 16 6 0 1.839745 0.117571 -1.878539 17 1 0 1.099113 -0.365507 -2.527944 18 1 0 2.119468 1.066330 -2.357763 19 6 0 3.070222 -0.796796 -1.724020 20 7 0 4.041939 -0.343473 -0.719529 21 6 0 4.947513 0.690892 -1.203001 22 1 0 5.480189 0.315170 -2.083618 23 1 0 4.472344 1.648402 -1.486798 24 1 0 5.693318 0.908550 -0.429889 25 1 0 2.729893 -1.800660 -1.443799 26 1 0 3.590987 -0.900310 -2.682171 27 6 0 -0.138388 1.198841 -0.638183 28 6 0 -0.335330 2.291617 0.456027 29 6 0 0.458175 2.080378 1.718291 30 6 0 1.684971 1.553369 1.699248 31 1 0 2.264152 1.478981 2.618616 32 1 0 0.007657 2.453703 2.634533 33 8 0 -1.721655 2.412887 0.835559 34 6 0 -2.538802 3.030597 -0.051019 35 8 0 -2.159129 3.504466 -1.099787 36 6 0 -3.962004 3.034758 0.451470 37 1 0 -4.333242 2.005283 0.496762 38 1 0 -4.010328 3.445350 1.464702 39 1 0 -4.585151 3.621554 -0.224121 40 1 0 -0.038911 3.243374 -0.005380 41 1 0 -0.264078 1.659529 -1.618220 42 8 0 -1.193041 0.189290 -0.553698 43 1 0 2.756272 1.909425 -0.104830 44 1 0 4.201626 0.385303 1.209408 45 1 0 2.990673 -1.202375 2.353009 46 1 0 3.599885 -2.135256 0.998143 47 8 0 -2.664781 -2.301357 -1.766988 48 1 0 -5.090891 -3.084003 0.090747 49 1 0 -5.157989 -1.344751 -0.198076 50 1 0 -5.239645 -2.468053 -1.585475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2719487 0.1746404 0.1304045 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2685.8914201738 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/179469/Gau-31697.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) = -1244.94182402 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 451 NBasis= 451 NAE= 98 NBE= 98 NFC= 0 NFV= 0 NROrb= 451 NOA= 98 NOB= 98 NVA= 353 NVB= 353 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 51 passes. Estimated number of processors is: 11 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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=11111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.46D-14 1.00D-09 XBig12= 2.40D+02 4.58D+00. AX will form 12 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 153 vectors produced by pass 1 Test12= 3.46D-14 1.00D-09 XBig12= 7.25D+01 1.48D+00. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 151 vectors produced by pass 2 Test12= 3.46D-14 1.00D-09 XBig12= 4.61D-01 5.41D-02. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 3.46D-14 1.00D-09 XBig12= 1.26D-03 1.96D-03. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 150 vectors produced by pass 4 Test12= 3.46D-14 1.00D-09 XBig12= 1.79D-06 1.01D-04. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 110 vectors produced by pass 5 Test12= 3.46D-14 1.00D-09 XBig12= 1.73D-09 2.76D-06. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 12 vectors produced by pass 6 Test12= 3.46D-14 1.00D-09 XBig12= 1.74D-12 9.44D-08. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 3 vectors produced by pass 7 Test12= 3.46D-14 1.00D-09 XBig12= 2.18D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 882 with 153 vectors. Isotropic polarizability for W= 0.000000 224.55 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19434 -19.18953 -19.17574 -19.13543 -19.13508 Alpha occ. eigenvalues -- -14.32391 -10.31709 -10.31656 -10.25468 -10.24906 Alpha occ. eigenvalues -- -10.24302 -10.23955 -10.22329 -10.20943 -10.20659 Alpha occ. eigenvalues -- -10.20539 -10.20096 -10.19644 -10.19558 -10.19497 Alpha occ. eigenvalues -- -10.19370 -10.19238 -10.19130 -10.19090 -10.18594 Alpha occ. eigenvalues -- -10.18412 -10.18063 -1.10285 -1.10097 -1.06445 Alpha occ. eigenvalues -- -1.01823 -1.01316 -0.92888 -0.86400 -0.84330 Alpha occ. eigenvalues -- -0.79684 -0.78720 -0.77300 -0.75484 -0.74359 Alpha occ. eigenvalues -- -0.73292 -0.72878 -0.70821 -0.66997 -0.65357 Alpha occ. eigenvalues -- -0.63907 -0.61811 -0.60949 -0.60127 -0.57152 Alpha occ. eigenvalues -- -0.56571 -0.54295 -0.52466 -0.50734 -0.49374 Alpha occ. eigenvalues -- -0.48952 -0.48819 -0.48573 -0.47741 -0.47534 Alpha occ. eigenvalues -- -0.47356 -0.46442 -0.45800 -0.45646 -0.45152 Alpha occ. eigenvalues -- -0.44395 -0.43377 -0.42440 -0.42027 -0.41849 Alpha occ. eigenvalues -- -0.41331 -0.41074 -0.40825 -0.39841 -0.39391 Alpha occ. eigenvalues -- -0.39123 -0.38700 -0.38399 -0.37438 -0.37239 Alpha occ. eigenvalues -- -0.36733 -0.36173 -0.35982 -0.35103 -0.34652 Alpha occ. eigenvalues -- -0.33916 -0.32868 -0.32098 -0.31629 -0.31179 Alpha occ. eigenvalues -- -0.30444 -0.29495 -0.27385 -0.27096 -0.25467 Alpha occ. eigenvalues -- -0.23237 -0.20973 -0.20532 Alpha virt. eigenvalues -- -0.00379 0.00058 0.01141 0.01597 0.02108 Alpha virt. eigenvalues -- 0.06904 0.08053 0.09409 0.09676 0.10555 Alpha virt. eigenvalues -- 0.11219 0.12508 0.12588 0.12966 0.13231 Alpha virt. eigenvalues -- 0.13441 0.14668 0.14842 0.15126 0.15510 Alpha virt. eigenvalues -- 0.15926 0.16340 0.16811 0.17115 0.17580 Alpha virt. eigenvalues -- 0.17804 0.18662 0.18888 0.19350 0.19824 Alpha virt. eigenvalues -- 0.20049 0.20823 0.21464 0.21555 0.22085 Alpha virt. eigenvalues -- 0.22166 0.23058 0.23465 0.24279 0.24965 Alpha virt. eigenvalues -- 0.25614 0.26165 0.26742 0.28181 0.29069 Alpha virt. eigenvalues -- 0.29495 0.30049 0.30250 0.31571 0.33590 Alpha virt. eigenvalues -- 0.34443 0.35450 0.36808 0.37707 0.39013 Alpha virt. eigenvalues -- 0.40316 0.41739 0.45805 0.47459 0.48888 Alpha virt. eigenvalues -- 0.49793 0.50001 0.51291 0.51928 0.52058 Alpha virt. eigenvalues -- 0.52596 0.53012 0.53544 0.54338 0.54591 Alpha virt. eigenvalues -- 0.55526 0.55558 0.55740 0.56510 0.56917 Alpha virt. eigenvalues -- 0.57505 0.57917 0.58478 0.59417 0.59673 Alpha virt. eigenvalues -- 0.60278 0.60453 0.61020 0.62054 0.62328 Alpha virt. eigenvalues -- 0.63317 0.63549 0.64476 0.65237 0.65994 Alpha virt. eigenvalues -- 0.66815 0.67521 0.68159 0.68346 0.68974 Alpha virt. eigenvalues -- 0.70490 0.71244 0.72279 0.72915 0.73397 Alpha virt. eigenvalues -- 0.74115 0.75585 0.76385 0.76724 0.78321 Alpha virt. eigenvalues -- 0.78617 0.79241 0.80853 0.81062 0.81498 Alpha virt. eigenvalues -- 0.82379 0.82625 0.83137 0.83693 0.84221 Alpha virt. eigenvalues -- 0.84506 0.84747 0.85568 0.86332 0.86765 Alpha virt. eigenvalues -- 0.87108 0.87788 0.88132 0.88690 0.89325 Alpha virt. eigenvalues -- 0.89526 0.89910 0.90216 0.90687 0.90987 Alpha virt. eigenvalues -- 0.91967 0.92284 0.92933 0.93451 0.94361 Alpha virt. eigenvalues -- 0.95049 0.96122 0.96245 0.97276 0.98122 Alpha virt. eigenvalues -- 0.98663 0.99245 0.99591 1.00440 1.01350 Alpha virt. eigenvalues -- 1.01751 1.03455 1.04356 1.06317 1.06646 Alpha virt. eigenvalues -- 1.07998 1.08137 1.10478 1.11601 1.12140 Alpha virt. eigenvalues -- 1.12449 1.13121 1.15348 1.15856 1.16199 Alpha virt. eigenvalues -- 1.16748 1.19287 1.20818 1.21300 1.22157 Alpha virt. eigenvalues -- 1.23419 1.24493 1.26282 1.27558 1.29746 Alpha virt. eigenvalues -- 1.32099 1.33488 1.36951 1.37675 1.38055 Alpha virt. eigenvalues -- 1.40080 1.40762 1.41263 1.41877 1.42493 Alpha virt. eigenvalues -- 1.43911 1.44796 1.46428 1.48062 1.48398 Alpha virt. eigenvalues -- 1.50034 1.50260 1.51081 1.52029 1.53795 Alpha virt. eigenvalues -- 1.54830 1.56972 1.58395 1.62278 1.62630 Alpha virt. eigenvalues -- 1.63617 1.64796 1.66100 1.66733 1.68111 Alpha virt. eigenvalues -- 1.69561 1.71432 1.73579 1.74185 1.74575 Alpha virt. eigenvalues -- 1.75799 1.76593 1.77513 1.78516 1.78842 Alpha virt. eigenvalues -- 1.79924 1.80164 1.81463 1.81928 1.82593 Alpha virt. eigenvalues -- 1.83459 1.84819 1.85020 1.85576 1.86985 Alpha virt. eigenvalues -- 1.87672 1.88552 1.89499 1.90549 1.91321 Alpha virt. eigenvalues -- 1.92398 1.93356 1.93367 1.93965 1.95611 Alpha virt. eigenvalues -- 1.95842 1.96352 1.97465 1.97587 1.98145 Alpha virt. eigenvalues -- 1.99355 1.99703 2.01224 2.01909 2.02564 Alpha virt. eigenvalues -- 2.03821 2.05421 2.05838 2.06140 2.06670 Alpha virt. eigenvalues -- 2.07332 2.08769 2.10800 2.12329 2.13039 Alpha virt. eigenvalues -- 2.14751 2.16545 2.17272 2.18039 2.18711 Alpha virt. eigenvalues -- 2.19250 2.19557 2.20582 2.21084 2.22130 Alpha virt. eigenvalues -- 2.23091 2.24306 2.25189 2.26444 2.27655 Alpha virt. eigenvalues -- 2.28873 2.30510 2.30550 2.32247 2.34665 Alpha virt. eigenvalues -- 2.35062 2.36308 2.37030 2.37852 2.39480 Alpha virt. eigenvalues -- 2.40482 2.41398 2.42056 2.43285 2.44020 Alpha virt. eigenvalues -- 2.45042 2.46230 2.47326 2.51425 2.52130 Alpha virt. eigenvalues -- 2.52386 2.55804 2.55929 2.57350 2.58598 Alpha virt. eigenvalues -- 2.60646 2.61881 2.64301 2.65029 2.66232 Alpha virt. eigenvalues -- 2.67020 2.68221 2.69416 2.70661 2.72141 Alpha virt. eigenvalues -- 2.73218 2.74256 2.75318 2.76828 2.77465 Alpha virt. eigenvalues -- 2.80933 2.82297 2.83362 2.85454 2.88215 Alpha virt. eigenvalues -- 2.89605 2.90269 2.93970 2.94982 2.96643 Alpha virt. eigenvalues -- 2.97788 2.99301 3.00757 3.04825 3.08437 Alpha virt. eigenvalues -- 3.11710 3.13012 3.14133 3.17716 3.30294 Alpha virt. eigenvalues -- 3.47732 4.00547 4.04605 4.06858 4.07277 Alpha virt. eigenvalues -- 4.09789 4.11743 4.13924 4.16265 4.19514 Alpha virt. eigenvalues -- 4.24476 4.25802 4.29058 4.29209 4.31131 Alpha virt. eigenvalues -- 4.34047 4.39086 4.41599 4.45581 4.48942 Alpha virt. eigenvalues -- 4.50535 4.57559 4.59897 4.61906 4.74186 Alpha virt. eigenvalues -- 4.78103 4.90038 5.07326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265905 0.359535 -0.099641 0.002690 0.000159 -0.000001 2 C 0.359535 4.306820 0.224430 -0.008825 -0.009965 0.000068 3 O -0.099641 0.224430 8.396316 0.157462 -0.036927 0.005270 4 C 0.002690 -0.008825 0.157462 4.763355 0.419672 -0.033151 5 C 0.000159 -0.009965 -0.036927 0.419672 4.803726 0.415434 6 C -0.000001 0.000068 0.005270 -0.033151 0.415434 5.103332 7 C 0.000000 -0.000022 0.000250 -0.041628 -0.021440 0.524190 8 C 0.000008 0.000114 0.003692 -0.006784 -0.062382 -0.001665 9 C -0.000294 -0.002236 -0.049232 0.523800 -0.026293 -0.053742 10 H -0.000081 0.000114 -0.001389 -0.040031 0.006581 0.000395 11 H 0.000000 -0.000002 -0.000049 0.003993 0.000617 0.004550 12 C 0.000000 0.000000 0.000001 0.000128 0.009971 -0.036028 13 C 0.000000 0.000000 0.000000 0.000015 0.000009 -0.020616 14 C 0.000000 0.000000 0.000000 -0.000314 0.003920 -0.048547 15 C 0.000000 0.000009 -0.000109 0.009315 -0.063313 0.296082 16 C 0.000000 0.000001 0.000000 -0.000150 -0.001843 -0.057308 17 H 0.000000 0.000001 0.000000 -0.000084 0.002396 -0.005729 18 H 0.000000 0.000000 0.000000 0.000006 0.000075 0.006108 19 C 0.000000 0.000000 0.000000 0.000006 -0.000245 -0.005482 20 N 0.000000 0.000000 0.000000 0.000001 -0.000104 -0.003827 21 C 0.000000 0.000000 0.000000 0.000000 0.000005 0.000138 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000023 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 25 H 0.000000 0.000000 0.000000 -0.000037 0.000383 0.006233 26 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000191 27 C 0.000002 -0.000060 -0.000073 0.004033 -0.057761 -0.042410 28 C 0.000000 -0.000001 -0.000002 0.000008 -0.000180 -0.006373 29 C 0.000000 0.000000 -0.000001 -0.000053 0.003595 0.000387 30 C 0.000000 0.000000 0.000000 -0.000022 -0.000062 -0.009282 31 H 0.000000 0.000000 0.000000 -0.000001 0.000009 0.000169 32 H 0.000000 0.000000 0.000000 0.000010 -0.000066 0.000002 33 O 0.000000 0.000000 0.000001 0.000078 0.002538 -0.000060 34 C 0.000000 0.000006 0.000002 -0.000007 -0.000047 -0.000039 35 O 0.000000 0.000000 0.000000 0.000001 0.000017 -0.000014 36 C -0.000015 0.000000 -0.000003 0.000005 -0.000008 -0.000001 37 H 0.000006 0.000028 0.000017 -0.000014 0.000015 0.000002 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000008 0.000150 0.000000 41 H 0.000000 -0.000004 -0.000001 -0.000217 0.003789 0.004991 42 O -0.000156 0.004128 -0.001414 -0.062675 0.236765 -0.058298 43 H 0.000000 0.000000 0.000000 0.000004 -0.000027 0.006934 44 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000675 45 H 0.000000 0.000000 0.000000 0.000073 -0.000308 -0.001475 46 H 0.000000 0.000000 0.000000 0.000004 -0.000190 -0.000422 47 O -0.071540 0.588664 -0.080014 0.013324 0.002772 -0.000759 48 H 0.353798 -0.019600 0.003495 -0.000140 -0.000004 0.000000 49 H 0.356334 -0.020501 0.002268 0.000028 0.000017 0.000000 50 H 0.359698 -0.023635 0.003431 -0.000074 0.000005 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000008 -0.000294 -0.000081 0.000000 0.000000 2 C -0.000022 0.000114 -0.002236 0.000114 -0.000002 0.000000 3 O 0.000250 0.003692 -0.049232 -0.001389 -0.000049 0.000001 4 C -0.041628 -0.006784 0.523800 -0.040031 0.003993 0.000128 5 C -0.021440 -0.062382 -0.026293 0.006581 0.000617 0.009971 6 C 0.524190 -0.001665 -0.053742 0.000395 0.004550 -0.036028 7 C 4.766788 0.475934 -0.014362 0.003805 -0.044724 0.334113 8 C 0.475934 5.078820 0.479662 -0.038282 0.355645 -0.072638 9 C -0.014362 0.479662 4.991899 0.349812 -0.038851 0.005824 10 H 0.003805 -0.038282 0.349812 0.589505 -0.005656 -0.000141 11 H -0.044724 0.355645 -0.038851 -0.005656 0.603808 -0.005828 12 C 0.334113 -0.072638 0.005824 -0.000141 -0.005828 5.258638 13 C -0.022804 0.003397 -0.000155 0.000001 0.000080 0.342123 14 C -0.008040 0.000157 0.000026 0.000000 0.000006 -0.049816 15 C -0.061102 0.009778 0.000192 0.000007 -0.000166 -0.035941 16 C -0.003640 -0.000068 0.000004 0.000000 0.000002 -0.000866 17 H -0.000077 0.000025 -0.000029 0.000000 0.000000 -0.000012 18 H -0.000048 0.000002 0.000000 0.000000 0.000000 0.000070 19 C 0.000077 -0.000332 0.000013 0.000000 -0.000002 -0.002537 20 N 0.000292 0.000031 -0.000001 0.000000 -0.000002 -0.063986 21 C -0.000180 0.000002 0.000000 0.000000 0.000000 0.005992 22 H 0.000005 0.000000 0.000000 0.000000 0.000000 -0.000142 23 H -0.000025 0.000000 0.000000 0.000000 0.000000 -0.000256 24 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000317 25 H 0.002729 0.000297 -0.000027 0.000000 -0.000016 0.005767 26 H 0.000049 0.000002 0.000000 0.000000 0.000000 -0.000106 27 C 0.007877 -0.000237 -0.000135 0.000004 0.000003 0.000241 28 C -0.000118 0.000006 -0.000005 0.000000 0.000000 -0.000076 29 C -0.000407 -0.000098 0.000026 0.000000 -0.000001 0.000349 30 C -0.002123 -0.000243 0.000010 0.000000 -0.000003 -0.001033 31 H -0.000382 -0.000023 0.000003 0.000000 -0.000001 0.000112 32 H 0.000019 -0.000001 -0.000001 0.000000 0.000000 -0.000002 33 O -0.000007 0.000001 -0.000003 0.000000 0.000000 0.000000 34 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000003 41 H -0.000176 0.000002 0.000009 0.000000 0.000000 0.000003 42 O 0.006976 -0.000124 0.003727 -0.000039 0.000002 -0.000098 43 H -0.000104 0.000000 0.000000 0.000000 0.000000 0.005226 44 H 0.003355 -0.000129 0.000002 0.000000 -0.000002 -0.033405 45 H -0.030366 -0.003220 -0.000017 -0.000002 0.001534 0.349184 46 H -0.027686 -0.000853 0.000000 0.000000 0.001989 0.347844 47 O -0.000024 0.000017 -0.000465 -0.000002 0.000000 0.000000 48 H 0.000000 0.000000 0.000050 0.000023 0.000000 0.000000 49 H 0.000000 0.000000 -0.000009 0.000002 0.000000 0.000000 50 H 0.000000 0.000000 0.000004 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000009 0.000001 0.000001 0.000000 3 O 0.000000 0.000000 -0.000109 0.000000 0.000000 0.000000 4 C 0.000015 -0.000314 0.009315 -0.000150 -0.000084 0.000006 5 C 0.000009 0.003920 -0.063313 -0.001843 0.002396 0.000075 6 C -0.020616 -0.048547 0.296082 -0.057308 -0.005729 0.006108 7 C -0.022804 -0.008040 -0.061102 -0.003640 -0.000077 -0.000048 8 C 0.003397 0.000157 0.009778 -0.000068 0.000025 0.000002 9 C -0.000155 0.000026 0.000192 0.000004 -0.000029 0.000000 10 H 0.000001 0.000000 0.000007 0.000000 0.000000 0.000000 11 H 0.000080 0.000006 -0.000166 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0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.001583 -0.000002 0.000000 0.000000 0.000000 0.000000 41 H 0.000687 0.000003 0.000000 0.000000 0.000008 0.000000 42 O -0.000052 0.000001 0.000002 0.000001 -0.001411 0.000000 43 H 0.615968 -0.003639 -0.000094 -0.000095 0.000000 0.000000 44 H -0.003639 0.628840 -0.006724 -0.000552 0.000000 0.000000 45 H -0.000094 -0.006724 0.585542 -0.031792 0.000000 0.000000 46 H -0.000095 -0.000552 -0.031792 0.563530 0.000000 0.000000 47 O 0.000000 0.000000 0.000000 0.000000 7.985161 0.001397 48 H 0.000000 0.000000 0.000000 0.000000 0.001397 0.526231 49 H 0.000000 0.000000 0.000000 0.000000 0.000720 -0.024691 50 H 0.000000 0.000000 0.000000 0.000000 0.003175 -0.022537 49 50 1 C 0.356334 0.359698 2 C -0.020501 -0.023635 3 O 0.002268 0.003431 4 C 0.000028 -0.000074 5 C 0.000017 0.000005 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C -0.000009 0.000004 10 H 0.000002 0.000001 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 C 0.000000 0.000000 14 C 0.000000 0.000000 15 C 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 C 0.000000 0.000000 20 N 0.000000 0.000000 21 C 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 C -0.000001 0.000000 28 C 0.000000 0.000000 29 C 0.000000 0.000000 30 C 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 O 0.000000 0.000000 34 C 0.000000 0.000000 35 O 0.000000 0.000000 36 C 0.000005 0.000000 37 H 0.000408 -0.000001 38 H -0.000001 0.000000 39 H -0.000001 0.000000 40 H 0.000000 0.000000 41 H 0.000000 0.000000 42 O 0.000042 0.000001 43 H 0.000000 0.000000 44 H 0.000000 0.000000 45 H 0.000000 0.000000 46 H 0.000000 0.000000 47 O 0.000720 0.003175 48 H -0.024691 -0.022537 49 H 0.524080 -0.021963 50 H -0.021963 0.517410 Mulliken charges: 1 1 C -0.526406 2 C 0.600934 3 O -0.527781 4 C 0.296188 5 C 0.368538 6 C 0.010063 7 C 0.153014 8 C -0.220512 9 C -0.169205 10 H 0.135374 11 H 0.123076 12 C -0.362995 13 C 0.002600 14 C -0.146274 15 C -0.030547 16 C -0.281995 17 H 0.159484 18 H 0.135920 19 C -0.158238 20 N -0.376075 21 C -0.304358 22 H 0.152754 23 H 0.122864 24 H 0.148707 25 H 0.160306 26 H 0.142035 27 C 0.070265 28 C 0.099237 29 C -0.140087 30 C -0.108468 31 H 0.128356 32 H 0.144049 33 O -0.466073 34 C 0.620882 35 O -0.472224 36 C -0.527839 37 H 0.188076 38 H 0.179483 39 H 0.182315 40 H 0.172585 41 H 0.169702 42 O -0.551449 43 H 0.143139 44 H 0.126473 45 H 0.155257 46 H 0.170222 47 O -0.441102 48 H 0.181980 49 H 0.183264 50 H 0.184487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023325 2 C 0.600934 3 O -0.527781 4 C 0.296188 5 C 0.368538 6 C 0.010063 7 C 0.153014 8 C -0.097436 9 C -0.033831 12 C -0.037516 13 C 0.129073 14 C -0.003135 15 C -0.030547 16 C 0.013409 19 C 0.144104 20 N -0.376075 21 C 0.119968 27 C 0.239966 28 C 0.271822 29 C 0.003962 30 C 0.019888 33 O -0.466073 34 C 0.620882 35 O -0.472224 36 C 0.022034 42 O -0.551449 47 O -0.441102 APT charges: 1 1 C -0.071060 2 C 1.189219 3 O -0.972710 4 C 0.425487 5 C 0.404316 6 C -0.108000 7 C 0.091720 8 C -0.120583 9 C -0.020438 10 H 0.033988 11 H 0.008647 12 C 0.070069 13 C 0.396123 14 C 0.011721 15 C 0.048062 16 C 0.024724 17 H -0.020100 18 H -0.049781 19 C 0.313392 20 N -0.619897 21 C 0.362488 22 H -0.031185 23 H -0.090229 24 H -0.022974 25 H -0.026916 26 H -0.045963 27 C 0.386810 28 C 0.465981 29 C -0.059288 30 C -0.003918 31 H -0.000844 32 H 0.019421 33 O -0.910203 34 C 1.173266 35 O -0.697400 36 C -0.067721 37 H 0.023368 38 H 0.021577 39 H 0.010272 40 H -0.032485 41 H -0.011836 42 O -0.717007 43 H -0.054014 44 H -0.067031 45 H -0.043497 46 H -0.020093 47 O -0.646698 48 H 0.024216 49 H 0.017856 50 H 0.009143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019845 2 C 1.189219 3 O -0.972710 4 C 0.425487 5 C 0.404316 6 C -0.108000 7 C 0.091720 8 C -0.111936 9 C 0.013550 12 C 0.006479 13 C 0.329091 14 C -0.042292 15 C 0.048062 16 C -0.045158 19 C 0.240513 20 N -0.619897 21 C 0.218099 27 C 0.374975 28 C 0.433496 29 C -0.039867 30 C -0.004762 33 O -0.910203 34 C 1.173266 35 O -0.697400 36 C -0.012504 42 O -0.717007 47 O -0.646698 Electronic spatial extent (au): = 8886.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8655 Y= 0.5392 Z= 2.7005 Tot= 2.8866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.1778 YY= -157.0797 ZZ= -158.0445 XY= 4.8931 XZ= -5.5733 YZ= 0.5741 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.2562 YY= -6.6457 ZZ= -7.6105 XY= 4.8931 XZ= -5.5733 YZ= 0.5741 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -127.4917 YYY= -24.3554 ZZZ= -0.1342 XYY= -23.5475 XXY= 9.2586 XXZ= 5.7477 XZZ= 19.3434 YZZ= 5.4289 YYZ= 39.8602 XYZ= -13.0134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6127.7426 YYYY= -3733.3698 ZZZZ= -1320.9844 XXXY= 119.4270 XXXZ= 20.6779 YYYX= 43.2406 YYYZ= 29.8111 ZZZX= -22.1098 ZZZY= 12.8199 XXYY= -1613.8284 XXZZ= -1308.7508 YYZZ= -866.1029 XXYZ= 30.4207 YYXZ= -67.8893 ZZXY= -18.5596 N-N= 2.685891420174D+03 E-N=-8.271052995344D+03 KE= 1.233535619678D+03 Exact polarizability: 277.734 0.017 208.444 3.175 -19.145 187.470 Approx polarizability: 385.201 -5.629 312.181 9.997 -47.283 312.662 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -11.4296 -3.9685 -0.0007 -0.0006 0.0004 7.4664 Low frequencies --- 14.4630 31.2456 43.1564 Diagonal vibrational polarizability: 60.1680097 96.9229145 29.5254676 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 -- 14.2470 31.2214 43.1506 Red. masses -- 4.9527 5.4929 3.0842 Frc consts -- 0.0006 0.0032 0.0034 IR Inten -- 0.1352 0.2565 2.4665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.11 0.06 -0.19 -0.17 -0.04 0.16 0.05 2 6 -0.02 -0.05 0.06 0.06 -0.17 -0.07 -0.04 -0.04 0.04 3 8 0.02 -0.09 0.04 -0.02 0.01 -0.05 -0.02 0.09 0.02 4 6 0.02 -0.08 0.01 -0.03 0.03 0.01 -0.01 0.03 -0.01 5 6 0.00 -0.06 0.01 -0.03 0.03 0.03 0.01 0.01 -0.03 6 6 0.00 -0.05 -0.02 -0.03 0.03 0.03 0.01 0.00 -0.04 7 6 0.03 -0.05 -0.05 -0.03 0.03 0.03 0.00 -0.02 -0.04 8 6 0.05 -0.07 -0.05 -0.03 0.03 0.03 -0.01 -0.01 -0.05 9 6 0.05 -0.09 -0.03 -0.03 0.03 0.02 -0.02 0.02 -0.03 10 1 0.07 -0.10 -0.04 -0.03 0.02 0.00 -0.03 0.03 -0.02 11 1 0.08 -0.08 -0.08 -0.04 0.03 0.03 -0.02 -0.02 -0.05 12 6 0.02 -0.03 -0.05 -0.03 0.02 0.01 0.00 -0.03 -0.04 13 6 -0.01 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.01 14 6 -0.05 -0.02 0.04 0.00 0.01 -0.02 0.00 -0.01 0.02 15 6 -0.03 -0.02 0.01 -0.02 0.02 0.01 0.02 0.01 -0.01 16 6 -0.01 0.03 0.00 -0.05 -0.02 0.00 0.04 0.05 -0.01 17 1 0.01 0.03 -0.01 -0.07 -0.01 0.02 0.05 0.06 -0.03 18 1 -0.04 0.05 0.03 -0.04 -0.03 -0.02 0.04 0.07 0.02 19 6 0.02 0.07 -0.02 -0.07 -0.04 0.00 0.04 0.06 -0.02 20 7 0.00 0.07 0.00 -0.04 -0.04 -0.03 0.03 0.04 0.01 21 6 -0.03 0.12 0.03 -0.03 -0.07 -0.06 0.02 0.06 0.05 22 1 -0.02 0.17 0.02 -0.05 -0.10 -0.06 0.04 0.09 0.05 23 1 -0.07 0.11 0.06 -0.01 -0.07 -0.07 0.02 0.06 0.07 24 1 -0.05 0.13 0.04 -0.01 -0.07 -0.08 0.01 0.04 0.07 25 1 0.05 0.05 -0.05 -0.08 -0.03 0.02 0.04 0.05 -0.05 26 1 0.03 0.11 -0.02 -0.08 -0.07 -0.01 0.05 0.09 -0.01 27 6 -0.04 -0.04 0.02 -0.01 0.03 0.01 0.02 0.02 0.00 28 6 -0.02 -0.03 0.00 0.01 0.04 0.01 0.01 -0.01 0.02 29 6 -0.08 -0.08 0.03 0.04 0.04 0.00 -0.01 -0.04 0.02 30 6 -0.08 -0.08 0.05 0.03 0.04 -0.02 -0.02 -0.04 0.03 31 1 -0.10 -0.13 0.06 0.05 0.05 -0.03 -0.03 -0.07 0.04 32 1 -0.11 -0.12 0.03 0.06 0.06 0.00 -0.03 -0.06 0.03 33 8 -0.03 0.06 -0.06 0.02 0.06 0.03 0.00 -0.01 0.00 34 6 0.06 0.15 -0.08 0.03 0.12 0.07 0.01 -0.03 -0.01 35 8 0.14 0.14 -0.05 0.02 0.12 0.07 0.01 -0.02 -0.01 36 6 0.04 0.27 -0.13 0.04 0.17 0.11 0.00 -0.05 -0.03 37 1 -0.05 0.30 -0.16 0.00 0.19 0.14 0.02 -0.05 -0.01 38 1 0.04 0.25 -0.12 0.09 0.19 0.10 -0.02 -0.02 -0.04 39 1 0.12 0.33 -0.14 0.04 0.18 0.12 -0.01 -0.07 -0.05 40 1 0.06 -0.05 0.01 0.02 0.03 0.00 0.01 0.00 0.04 41 1 -0.06 -0.06 0.02 -0.02 0.03 0.01 0.03 0.04 0.00 42 8 -0.03 -0.05 0.06 -0.02 0.04 0.02 0.01 0.02 -0.03 43 1 -0.07 0.01 0.07 0.01 0.00 -0.04 0.01 0.01 0.05 44 1 -0.03 0.01 0.02 0.01 -0.01 -0.04 -0.01 -0.02 0.03 45 1 0.03 -0.08 -0.04 -0.02 0.05 0.01 0.01 -0.08 -0.03 46 1 0.04 0.00 -0.09 -0.04 0.00 0.03 0.00 -0.02 -0.07 47 8 -0.05 -0.01 0.04 0.14 -0.29 -0.02 -0.05 -0.26 0.05 48 1 0.03 -0.14 0.06 0.03 -0.06 -0.03 -0.13 0.49 0.39 49 1 -0.01 -0.12 0.19 0.00 -0.12 -0.40 0.06 0.37 -0.36 50 1 -0.04 -0.02 0.11 0.14 -0.41 -0.17 -0.05 -0.20 0.12 4 5 6 A A A Frequencies -- 54.0421 57.2556 67.0633 Red. masses -- 2.3529 3.4363 2.5789 Frc consts -- 0.0040 0.0066 0.0068 IR Inten -- 3.5119 0.5128 1.6013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.15 0.07 0.03 0.17 -0.03 -0.03 -0.03 0.07 2 6 -0.04 -0.03 0.03 0.04 0.03 -0.01 -0.04 -0.01 0.01 3 8 -0.02 0.06 0.01 0.03 -0.06 0.00 0.00 0.01 -0.01 4 6 -0.02 0.04 -0.02 0.03 -0.05 0.02 0.01 0.00 -0.04 5 6 0.00 0.03 -0.03 0.02 -0.05 -0.01 0.02 -0.02 -0.06 6 6 0.00 0.01 -0.02 0.01 -0.02 0.01 0.02 -0.01 -0.03 7 6 -0.01 0.01 -0.01 0.02 0.01 0.04 0.00 0.01 0.00 8 6 -0.03 0.02 -0.01 0.03 0.02 0.06 -0.01 0.01 0.00 9 6 -0.03 0.04 0.00 0.03 -0.01 0.06 0.00 0.01 -0.01 10 1 -0.04 0.06 0.01 0.04 -0.01 0.08 -0.01 0.03 0.01 11 1 -0.04 0.02 0.00 0.03 0.04 0.09 -0.02 0.03 0.03 12 6 -0.01 -0.01 0.00 0.01 0.04 0.03 -0.01 0.02 0.03 13 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 0.03 14 6 0.01 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.02 15 6 0.02 0.01 -0.01 -0.01 -0.03 -0.02 0.02 -0.01 -0.03 16 6 0.03 0.02 -0.01 0.00 -0.06 -0.01 0.07 -0.01 -0.01 17 1 0.04 0.03 -0.02 0.01 -0.08 0.00 0.09 -0.03 -0.03 18 1 0.04 0.02 0.00 -0.01 -0.07 -0.04 0.07 -0.02 -0.01 19 6 0.02 0.01 0.00 0.01 -0.04 0.01 0.07 -0.01 0.03 20 7 0.02 -0.01 0.01 0.00 -0.01 0.00 0.04 0.00 0.05 21 6 0.03 -0.01 0.03 -0.01 -0.01 -0.02 0.06 -0.01 0.07 22 1 0.04 -0.01 0.03 -0.01 -0.03 -0.01 0.08 -0.01 0.09 23 1 0.04 -0.01 0.03 -0.02 -0.02 -0.05 0.07 -0.01 0.05 24 1 0.03 -0.03 0.04 -0.01 0.02 -0.03 0.04 -0.01 0.09 25 1 0.01 0.01 -0.01 0.02 -0.04 0.04 0.07 -0.01 0.02 26 1 0.03 0.01 0.00 0.01 -0.06 0.02 0.09 -0.01 0.04 27 6 0.03 0.02 -0.02 -0.02 -0.06 -0.04 0.02 -0.02 -0.06 28 6 0.01 0.00 0.00 -0.05 -0.05 -0.04 -0.02 -0.03 -0.05 29 6 0.01 -0.01 0.00 -0.04 -0.02 -0.04 -0.02 0.00 -0.05 30 6 0.01 -0.01 0.00 -0.02 0.01 -0.04 -0.01 0.02 -0.03 31 1 0.01 -0.01 0.00 -0.02 0.05 -0.04 -0.02 0.05 -0.03 32 1 0.01 -0.01 0.00 -0.04 -0.02 -0.05 -0.03 0.01 -0.06 33 8 0.01 -0.03 -0.01 -0.05 -0.10 -0.05 -0.02 -0.07 -0.04 34 6 0.02 0.02 0.01 -0.03 0.06 0.04 -0.04 0.01 0.04 35 8 0.04 0.13 0.07 -0.01 0.23 0.12 -0.07 0.05 0.04 36 6 -0.01 -0.12 -0.06 -0.04 -0.02 0.00 0.00 0.11 0.15 37 1 -0.03 -0.13 -0.46 -0.09 -0.02 -0.33 0.05 0.12 0.60 38 1 -0.07 -0.48 0.08 -0.05 -0.34 0.13 0.08 0.52 -0.01 39 1 0.04 0.12 0.10 0.00 0.22 0.17 -0.09 -0.16 -0.01 40 1 0.00 0.02 0.02 -0.08 -0.05 -0.05 -0.06 -0.02 -0.05 41 1 0.04 0.04 -0.01 -0.02 -0.06 -0.04 0.04 -0.01 -0.06 42 8 0.02 0.03 -0.05 0.00 -0.08 -0.04 0.03 -0.03 -0.09 43 1 0.02 0.00 0.01 -0.03 0.00 -0.05 0.01 0.00 -0.02 44 1 0.00 -0.02 0.02 -0.01 0.05 -0.02 -0.02 0.02 0.04 45 1 -0.02 -0.01 0.00 0.01 0.07 0.03 -0.04 0.03 0.03 46 1 -0.02 -0.01 -0.01 0.02 0.04 0.06 0.00 0.02 0.06 47 8 -0.07 -0.05 0.01 0.04 0.04 0.00 -0.08 -0.02 -0.01 48 1 0.05 -0.36 -0.13 -0.06 0.39 0.18 0.01 -0.12 -0.02 49 1 -0.09 -0.29 0.35 0.10 0.32 -0.31 -0.02 -0.09 0.21 50 1 -0.07 0.07 0.05 0.04 -0.05 0.00 -0.08 0.09 0.07 7 8 9 A A A Frequencies -- 82.7389 85.7096 92.5741 Red. masses -- 1.7803 1.9203 2.3053 Frc consts -- 0.0072 0.0083 0.0116 IR Inten -- 0.5950 1.3038 0.1121 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 -0.06 -0.01 0.09 0.02 -0.01 0.07 0.03 2 6 0.03 0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 3 8 -0.01 0.05 0.02 0.01 -0.02 -0.02 0.02 -0.03 -0.01 4 6 -0.01 0.02 0.04 0.02 -0.04 -0.03 0.02 -0.04 -0.03 5 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.02 6 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.03 7 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 8 6 -0.01 0.03 0.05 0.02 -0.04 -0.06 0.04 -0.05 -0.07 9 6 -0.02 0.03 0.07 0.03 -0.06 -0.07 0.04 -0.07 -0.09 10 1 -0.02 0.05 0.10 0.04 -0.08 -0.10 0.05 -0.10 -0.14 11 1 -0.02 0.04 0.07 0.03 -0.06 -0.08 0.05 -0.08 -0.11 12 6 0.01 -0.02 -0.03 -0.01 0.02 0.03 -0.01 0.03 0.04 13 6 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 0.01 0.01 14 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 15 6 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.03 16 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.03 -0.01 0.02 17 1 -0.01 0.00 -0.01 0.01 -0.02 0.02 -0.05 -0.01 0.04 18 1 -0.02 0.01 -0.01 0.00 -0.02 0.01 -0.02 -0.02 0.01 19 6 0.00 0.01 -0.02 0.00 -0.01 0.03 -0.04 -0.03 0.02 20 7 0.00 0.02 -0.03 0.00 -0.01 0.03 -0.03 -0.02 0.01 21 6 -0.03 0.04 -0.02 0.02 -0.03 0.02 -0.01 -0.06 -0.03 22 1 -0.03 0.06 -0.03 0.02 -0.04 0.03 -0.03 -0.09 -0.02 23 1 -0.05 0.03 -0.01 0.03 -0.02 0.01 0.01 -0.05 -0.04 24 1 -0.03 0.05 -0.03 0.02 -0.03 0.03 0.00 -0.05 -0.04 25 1 0.01 0.01 -0.02 0.00 -0.01 0.03 -0.05 -0.02 0.04 26 1 0.00 0.02 -0.03 0.01 -0.01 0.03 -0.05 -0.05 0.02 27 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.03 28 6 -0.01 -0.03 0.01 0.00 0.03 -0.03 0.00 0.04 0.01 29 6 -0.02 -0.06 0.02 0.01 0.07 -0.03 0.02 0.07 0.00 30 6 -0.02 -0.05 0.01 0.01 0.06 -0.02 0.02 0.06 0.00 31 1 -0.02 -0.07 0.01 0.02 0.09 -0.02 0.03 0.09 -0.01 32 1 -0.03 -0.09 0.02 0.03 0.11 -0.04 0.04 0.10 0.00 33 8 -0.01 -0.03 0.00 0.01 0.04 0.00 0.00 0.02 0.00 34 6 0.00 -0.01 0.00 -0.02 0.01 0.01 0.01 0.02 -0.01 35 8 0.02 0.00 0.01 -0.06 -0.06 -0.04 0.03 0.11 0.04 36 6 0.00 0.01 -0.01 0.00 0.07 0.07 -0.02 -0.11 -0.09 37 1 0.01 0.01 0.09 -0.16 0.10 -0.33 0.19 -0.17 0.29 38 1 -0.01 0.11 -0.05 0.09 -0.33 0.23 -0.15 0.27 -0.25 39 1 -0.01 -0.06 -0.07 0.07 0.41 0.30 -0.11 -0.47 -0.33 40 1 0.00 -0.02 0.03 -0.01 0.01 -0.06 -0.01 0.03 -0.02 41 1 -0.01 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.01 0.02 42 8 0.00 -0.02 -0.01 -0.01 0.00 0.03 -0.01 0.01 0.06 43 1 -0.02 0.00 0.02 0.01 0.00 -0.02 0.01 0.01 -0.02 44 1 0.00 -0.01 -0.02 -0.01 0.02 0.02 0.01 0.02 -0.01 45 1 0.05 -0.05 -0.03 -0.05 0.05 0.03 -0.05 0.08 0.04 46 1 0.00 -0.02 -0.07 0.02 0.02 0.08 0.02 0.03 0.10 47 8 0.08 -0.08 0.03 -0.02 -0.09 -0.01 -0.03 -0.07 -0.01 48 1 -0.04 -0.23 -0.47 -0.05 -0.07 -0.18 -0.04 -0.03 -0.09 49 1 0.09 -0.08 0.41 0.08 0.01 0.28 0.07 0.02 0.19 50 1 0.04 0.60 -0.16 -0.05 0.37 -0.01 -0.05 0.24 0.02 10 11 12 A A A Frequencies -- 116.2914 132.5235 160.9042 Red. masses -- 4.4123 3.1978 4.6440 Frc consts -- 0.0352 0.0331 0.0708 IR Inten -- 2.9052 0.2828 0.6429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 0.04 0.00 -0.01 0.06 -0.05 0.00 2 6 -0.02 -0.02 -0.03 0.05 0.01 0.04 0.06 0.07 0.08 3 8 0.05 -0.03 -0.06 0.01 0.01 0.06 0.01 0.18 0.09 4 6 0.04 0.00 -0.08 0.01 0.01 0.04 0.02 0.09 0.02 5 6 0.03 0.01 -0.07 0.00 0.00 0.00 0.03 0.06 0.00 6 6 0.02 0.06 0.01 0.01 -0.01 -0.05 0.02 0.03 0.00 7 6 0.02 0.10 0.05 0.01 -0.01 -0.05 0.02 -0.03 -0.07 8 6 0.03 0.09 0.04 0.03 -0.01 -0.03 0.04 -0.10 -0.20 9 6 0.05 0.04 -0.02 0.02 -0.01 0.01 0.02 -0.03 -0.14 10 1 0.05 0.04 -0.02 0.03 0.00 0.02 0.01 -0.05 -0.20 11 1 0.02 0.11 0.08 0.05 0.00 -0.04 0.05 -0.18 -0.31 12 6 0.00 0.14 0.10 -0.01 0.00 -0.01 -0.01 0.01 0.04 13 6 0.01 0.07 -0.02 -0.02 -0.01 -0.02 0.01 0.00 0.04 14 6 0.01 0.07 0.00 -0.02 0.00 -0.01 0.01 0.01 0.04 15 6 0.01 0.06 0.01 -0.02 0.03 -0.02 0.03 0.03 0.00 16 6 -0.02 0.04 0.00 0.00 0.13 -0.03 0.03 -0.06 0.02 17 1 -0.06 0.08 0.01 0.01 0.20 -0.10 0.00 -0.05 0.04 18 1 0.04 0.02 0.00 0.04 0.17 0.06 0.09 -0.11 -0.03 19 6 -0.09 -0.04 0.02 -0.03 0.09 -0.08 -0.03 -0.12 0.09 20 7 -0.05 -0.04 -0.02 -0.03 -0.05 -0.02 -0.01 -0.05 0.04 21 6 0.00 -0.13 -0.11 0.21 -0.22 0.08 -0.11 -0.02 -0.08 22 1 -0.06 -0.21 -0.11 0.12 -0.26 0.04 -0.05 -0.09 -0.02 23 1 0.05 -0.11 -0.15 0.43 -0.08 0.18 -0.21 -0.11 -0.24 24 1 0.04 -0.13 -0.16 0.27 -0.47 0.10 -0.16 0.18 -0.10 25 1 -0.14 0.00 0.07 -0.08 0.07 -0.17 -0.07 -0.08 0.18 26 1 -0.10 -0.12 0.01 -0.01 0.15 -0.07 -0.04 -0.23 0.10 27 6 0.00 0.04 0.02 -0.04 0.01 0.01 0.04 0.04 -0.03 28 6 -0.04 -0.07 0.11 -0.04 0.00 0.00 -0.03 0.00 -0.01 29 6 -0.05 -0.14 0.10 -0.04 -0.03 0.00 -0.08 -0.07 0.02 30 6 0.00 -0.03 0.04 -0.04 -0.02 0.00 -0.07 -0.06 0.04 31 1 0.01 -0.06 0.03 -0.05 -0.04 0.00 -0.12 -0.11 0.07 32 1 -0.07 -0.25 0.14 -0.05 -0.05 0.01 -0.12 -0.14 0.02 33 8 -0.05 -0.08 0.06 -0.05 0.02 -0.01 -0.05 -0.05 -0.05 34 6 0.03 -0.04 0.01 -0.05 0.01 -0.01 -0.05 0.00 -0.02 35 8 0.12 -0.11 0.01 -0.04 0.02 -0.01 -0.06 0.02 -0.02 36 6 0.00 0.10 -0.07 -0.05 0.01 -0.02 -0.04 0.04 0.01 37 1 -0.13 0.15 -0.12 -0.05 0.01 -0.02 -0.08 0.05 0.00 38 1 -0.01 0.08 -0.06 -0.06 0.02 -0.03 0.00 0.01 0.03 39 1 0.11 0.20 -0.09 -0.04 0.01 -0.04 -0.03 0.08 0.04 40 1 -0.02 -0.03 0.19 -0.03 0.00 0.01 -0.03 0.03 0.06 41 1 0.02 0.12 0.06 -0.07 0.00 0.01 0.06 0.05 -0.03 42 8 0.03 -0.01 -0.10 -0.03 0.00 0.03 0.05 0.04 -0.05 43 1 -0.01 0.09 0.03 -0.01 0.01 0.00 0.02 0.03 0.09 44 1 0.05 0.09 -0.08 -0.01 -0.01 -0.03 0.02 -0.01 0.03 45 1 -0.07 0.27 0.09 -0.06 0.03 -0.01 -0.12 0.06 0.04 46 1 0.02 0.11 0.23 0.01 0.01 0.03 0.04 0.02 0.14 47 8 -0.09 -0.04 -0.07 0.08 0.03 0.07 0.13 0.04 0.12 48 1 0.01 0.03 0.09 0.03 -0.01 -0.02 0.10 -0.05 0.01 49 1 0.04 0.03 0.11 0.02 -0.01 -0.02 -0.05 -0.06 -0.06 50 1 -0.09 0.04 0.10 0.08 -0.01 -0.03 0.13 -0.13 -0.02 13 14 15 A A A Frequencies -- 178.4953 204.1593 217.9644 Red. masses -- 4.5567 3.6078 1.1197 Frc consts -- 0.0855 0.0886 0.0313 IR Inten -- 5.5721 0.7816 0.2120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 -0.02 0.01 -0.05 0.01 0.00 0.01 2 6 -0.01 0.02 0.04 -0.01 -0.01 0.03 0.01 0.01 0.00 3 8 -0.05 0.05 0.06 -0.04 -0.05 0.05 0.00 0.02 0.00 4 6 -0.04 0.01 0.03 -0.04 -0.01 0.02 0.00 0.00 0.00 5 6 -0.03 0.00 0.01 -0.06 0.00 -0.01 0.01 0.00 -0.01 6 6 -0.03 0.00 0.01 -0.06 0.01 -0.05 0.00 0.00 0.01 7 6 -0.02 -0.03 -0.03 -0.03 0.05 -0.04 0.00 0.00 0.01 8 6 -0.02 -0.06 -0.09 0.01 0.02 -0.06 0.00 -0.01 -0.01 9 6 -0.03 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.02 -0.05 -0.06 0.04 -0.04 -0.06 0.00 -0.01 -0.02 11 1 -0.01 -0.10 -0.15 0.03 0.02 -0.07 0.00 -0.01 -0.01 12 6 -0.03 0.01 -0.02 -0.08 0.16 0.07 0.00 0.01 0.03 13 6 -0.02 0.02 -0.01 -0.04 0.09 -0.03 0.00 -0.01 0.00 14 6 0.00 0.03 -0.07 -0.05 0.03 -0.10 0.00 0.00 0.00 15 6 -0.03 -0.01 0.00 -0.05 -0.02 -0.08 0.00 0.00 0.00 16 6 -0.03 -0.04 0.00 0.00 -0.09 -0.05 -0.02 -0.02 0.00 17 1 -0.01 -0.10 0.02 0.05 -0.20 -0.03 -0.04 -0.02 0.02 18 1 -0.09 -0.03 -0.04 -0.05 -0.12 -0.13 -0.03 -0.02 -0.02 19 6 0.03 0.03 -0.01 0.07 -0.02 0.03 -0.03 -0.01 0.00 20 7 0.01 0.03 0.01 0.03 0.04 0.04 -0.02 0.00 -0.01 21 6 0.03 0.05 0.07 0.06 0.03 0.07 -0.03 0.03 0.04 22 1 0.05 0.08 0.07 0.13 0.01 0.12 -0.43 0.27 -0.30 23 1 0.04 0.06 0.10 0.06 0.02 0.00 0.02 0.22 0.57 24 1 0.01 0.01 0.10 -0.01 0.07 0.12 0.29 -0.38 -0.16 25 1 0.08 0.01 -0.04 0.12 -0.03 0.04 -0.03 0.00 0.03 26 1 0.04 0.09 -0.01 0.10 -0.02 0.04 -0.03 -0.03 0.00 27 6 -0.02 -0.02 0.01 -0.05 -0.01 -0.05 0.01 0.00 -0.01 28 6 -0.06 -0.06 0.04 0.05 -0.02 0.00 0.01 0.00 -0.01 29 6 0.07 0.11 -0.02 0.00 -0.13 0.01 0.00 -0.01 -0.01 30 6 0.10 0.19 -0.09 0.00 -0.08 -0.05 0.00 -0.01 0.00 31 1 0.23 0.39 -0.15 0.02 -0.20 -0.07 0.00 -0.01 0.00 32 1 0.17 0.24 -0.02 -0.05 -0.26 0.03 0.00 -0.01 -0.01 33 8 -0.07 -0.19 0.07 0.09 0.08 0.04 0.01 -0.01 -0.01 34 6 0.03 -0.09 0.05 0.07 0.01 0.02 0.01 0.00 -0.01 35 8 0.18 -0.09 0.10 0.05 -0.02 0.00 0.00 0.00 -0.01 36 6 -0.01 0.10 -0.10 0.09 -0.08 0.05 0.01 -0.01 0.01 37 1 -0.16 0.15 -0.11 0.17 -0.11 0.06 0.02 -0.01 0.01 38 1 -0.07 0.14 -0.12 0.08 -0.09 0.06 0.03 -0.01 0.01 39 1 0.15 0.16 -0.19 0.02 -0.12 0.07 0.00 -0.01 0.03 40 1 -0.20 -0.03 0.01 0.15 -0.04 0.02 0.01 0.00 -0.01 41 1 -0.02 0.01 0.02 -0.10 0.01 -0.03 0.02 0.00 -0.01 42 8 -0.02 -0.03 -0.04 -0.08 0.01 0.02 0.01 0.00 -0.02 43 1 0.02 -0.04 -0.16 -0.10 0.06 -0.11 0.00 0.00 0.00 44 1 -0.05 0.01 0.02 -0.08 0.15 0.00 0.01 0.00 -0.01 45 1 -0.06 0.02 -0.02 -0.24 0.34 0.06 -0.03 0.05 0.03 46 1 -0.01 0.02 0.00 0.00 0.15 0.30 0.00 0.01 0.07 47 8 0.05 0.02 0.07 0.03 0.01 0.06 0.01 0.00 0.00 48 1 -0.04 -0.02 -0.07 -0.08 0.00 -0.08 0.01 0.00 0.01 49 1 -0.07 -0.03 -0.08 -0.03 0.01 -0.05 0.00 0.00 0.00 50 1 0.06 -0.03 -0.08 0.04 0.04 -0.08 0.00 -0.01 0.01 16 17 18 A A A Frequencies -- 229.3918 265.0317 268.7536 Red. masses -- 3.0783 4.8249 4.8470 Frc consts -- 0.0954 0.1997 0.2063 IR Inten -- 2.8538 0.8463 0.1137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.06 -0.04 -0.07 0.07 -0.02 0.09 2 6 -0.02 0.00 -0.03 -0.06 0.07 -0.05 0.05 0.07 -0.07 3 8 -0.02 0.00 -0.03 -0.05 0.22 -0.04 0.06 0.20 -0.08 4 6 -0.02 0.03 0.02 -0.02 0.00 0.03 0.05 0.00 -0.02 5 6 -0.02 0.07 0.09 0.06 -0.03 0.11 0.07 -0.04 -0.02 6 6 -0.02 0.06 0.10 0.06 -0.04 0.09 0.07 -0.07 -0.10 7 6 0.01 0.03 0.02 0.05 -0.04 0.09 0.03 -0.06 -0.04 8 6 0.01 0.01 -0.02 -0.01 -0.07 0.02 0.00 0.00 0.04 9 6 0.01 0.01 -0.02 -0.03 -0.05 -0.01 -0.01 0.01 0.05 10 1 0.03 -0.02 -0.07 -0.02 -0.08 -0.05 -0.04 0.06 0.12 11 1 0.02 -0.04 -0.08 -0.05 -0.12 -0.01 -0.02 0.06 0.13 12 6 0.07 -0.03 -0.12 0.04 0.09 0.11 -0.01 0.01 0.07 13 6 0.06 0.04 -0.03 0.02 0.05 -0.03 -0.01 -0.04 -0.01 14 6 0.02 0.02 -0.02 0.01 0.03 0.00 0.00 -0.04 -0.09 15 6 0.00 0.00 0.02 0.01 -0.04 0.05 0.00 -0.04 -0.08 16 6 -0.03 -0.18 0.04 -0.07 0.02 0.01 0.02 -0.07 -0.08 17 1 -0.03 -0.35 0.16 -0.10 -0.02 0.07 0.05 -0.13 -0.07 18 1 -0.14 -0.23 -0.14 -0.19 0.05 0.01 0.01 -0.10 -0.13 19 6 0.08 -0.06 0.06 -0.01 0.11 -0.11 0.05 -0.06 -0.02 20 7 0.08 0.06 -0.01 -0.02 0.06 -0.07 0.03 -0.06 0.02 21 6 0.16 -0.02 -0.04 0.05 0.01 -0.05 -0.05 0.04 0.08 22 1 0.02 -0.03 -0.11 0.12 -0.06 0.01 0.00 0.14 0.06 23 1 0.26 0.06 0.07 0.11 0.01 -0.15 -0.13 0.01 0.12 24 1 0.27 -0.17 -0.10 0.00 0.03 -0.01 -0.08 0.06 0.10 25 1 0.18 -0.07 0.13 0.07 0.05 -0.21 0.06 -0.06 -0.02 26 1 0.03 -0.07 0.03 -0.01 0.25 -0.12 0.08 -0.06 0.00 27 6 0.00 0.03 0.01 0.02 -0.08 0.04 -0.06 -0.02 0.04 28 6 -0.03 0.01 0.03 0.02 -0.06 -0.03 -0.04 0.02 0.04 29 6 -0.03 -0.07 0.02 -0.02 -0.05 0.00 0.02 -0.02 -0.01 30 6 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.02 -0.03 -0.09 31 1 -0.02 -0.07 0.00 -0.01 0.00 0.02 0.06 -0.04 -0.12 32 1 -0.04 -0.16 0.05 -0.07 -0.09 -0.01 0.10 -0.04 0.03 33 8 -0.05 0.00 0.01 0.01 -0.12 -0.12 -0.05 0.11 0.12 34 6 -0.05 0.01 0.00 0.03 -0.03 -0.07 -0.06 0.04 0.07 35 8 -0.04 0.01 0.00 0.00 0.04 -0.04 -0.04 -0.03 0.05 36 6 -0.07 0.03 -0.04 0.07 -0.02 0.06 -0.13 0.05 -0.10 37 1 -0.09 0.04 -0.04 0.06 -0.02 0.09 -0.14 0.05 -0.12 38 1 -0.09 0.05 -0.04 0.21 -0.05 0.08 -0.30 0.09 -0.12 39 1 -0.03 0.04 -0.07 0.00 0.01 0.16 -0.02 0.02 -0.22 40 1 -0.02 0.02 0.08 0.03 -0.06 -0.03 -0.03 0.00 0.03 41 1 -0.01 0.02 0.01 0.00 -0.14 0.01 -0.13 -0.03 0.04 42 8 -0.01 0.04 0.05 0.03 -0.05 0.16 -0.03 -0.01 0.16 43 1 -0.01 0.04 -0.03 -0.04 0.04 -0.02 0.01 -0.05 -0.10 44 1 0.02 0.04 0.01 0.05 0.06 -0.08 -0.03 0.00 -0.01 45 1 0.24 -0.20 -0.11 -0.05 0.30 0.10 -0.15 0.15 0.06 46 1 0.00 -0.02 -0.33 0.11 0.09 0.31 0.06 0.02 0.25 47 8 -0.04 -0.01 -0.04 -0.08 -0.02 -0.05 -0.01 -0.02 -0.10 48 1 -0.02 0.00 -0.01 0.00 -0.06 -0.06 0.23 -0.02 0.16 49 1 -0.02 0.00 -0.01 -0.18 -0.07 -0.10 0.05 -0.04 0.10 50 1 -0.03 0.00 -0.01 -0.01 -0.12 -0.08 -0.05 -0.11 0.15 19 20 21 A A A Frequencies -- 280.3888 293.6552 305.4578 Red. masses -- 2.7780 6.2665 3.8111 Frc consts -- 0.1287 0.3184 0.2095 IR Inten -- 1.4348 1.2222 1.1632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.12 -0.06 -0.02 -0.08 0.04 -0.01 0.05 2 6 -0.08 0.00 0.02 -0.05 0.03 0.05 0.03 0.06 -0.03 3 8 -0.07 -0.01 0.03 -0.04 0.06 0.05 0.02 0.15 -0.04 4 6 -0.04 -0.03 0.01 -0.01 -0.05 -0.04 0.02 -0.03 -0.02 5 6 0.00 -0.05 -0.01 0.05 -0.11 -0.12 0.02 -0.08 -0.07 6 6 0.02 -0.05 -0.07 0.03 -0.05 0.06 0.01 -0.05 -0.05 7 6 0.03 -0.02 -0.05 0.02 -0.04 0.07 0.01 -0.04 -0.05 8 6 0.01 0.01 0.00 -0.01 -0.06 0.01 0.00 -0.01 0.00 9 6 -0.01 0.00 0.03 -0.02 -0.04 -0.02 -0.01 -0.01 0.04 10 1 0.02 0.01 0.08 -0.03 -0.02 0.01 -0.02 0.03 0.12 11 1 0.00 0.03 0.03 -0.04 -0.09 0.01 0.00 0.01 0.03 12 6 0.03 0.03 0.01 0.03 0.01 0.05 0.02 -0.02 -0.10 13 6 0.06 0.04 0.01 0.04 0.00 -0.02 -0.06 0.10 0.04 14 6 0.01 0.00 0.01 0.04 0.01 0.02 -0.10 0.05 0.03 15 6 0.02 -0.01 -0.01 0.02 -0.03 0.08 -0.05 0.00 0.00 16 6 0.15 0.09 0.02 -0.09 -0.07 0.05 -0.03 -0.02 0.03 17 1 0.20 0.24 -0.15 -0.13 -0.18 0.17 -0.01 -0.03 0.02 18 1 0.32 0.12 0.17 -0.25 -0.07 -0.05 0.01 -0.04 0.00 19 6 0.05 -0.04 0.08 0.01 0.06 -0.06 -0.05 -0.02 0.13 20 7 0.09 0.00 0.02 0.00 0.04 -0.05 -0.05 0.11 0.05 21 6 0.01 0.00 -0.14 0.05 0.02 -0.02 0.05 -0.06 -0.06 22 1 -0.21 0.00 -0.28 0.10 -0.01 0.02 -0.06 -0.21 -0.06 23 1 -0.03 0.02 -0.02 0.08 0.02 -0.07 0.19 0.00 -0.10 24 1 0.20 -0.03 -0.31 0.01 0.03 0.01 0.14 -0.12 -0.12 25 1 -0.06 0.04 0.20 0.12 -0.01 -0.16 -0.07 0.03 0.27 26 1 0.02 -0.20 0.09 -0.01 0.21 -0.09 -0.06 -0.18 0.14 27 6 -0.01 -0.03 0.02 0.01 -0.05 0.04 -0.07 -0.06 -0.01 28 6 -0.01 0.00 0.01 -0.01 -0.03 0.08 -0.01 -0.02 -0.03 29 6 0.01 0.02 0.00 0.04 -0.03 0.07 -0.06 0.08 0.00 30 6 0.01 0.01 0.00 0.08 0.06 0.02 -0.08 0.05 0.04 31 1 0.01 0.04 0.00 0.14 0.14 -0.01 -0.07 0.07 0.03 32 1 0.02 0.04 0.00 0.08 -0.01 0.09 -0.10 0.13 -0.05 33 8 -0.01 0.02 0.02 0.00 0.25 0.11 0.04 0.05 0.04 34 6 -0.02 0.01 0.02 -0.05 0.12 0.03 0.06 0.01 0.02 35 8 -0.02 0.00 0.01 -0.11 0.02 -0.04 0.10 -0.03 0.01 36 6 -0.04 0.02 -0.03 -0.08 0.00 -0.05 0.09 -0.06 0.06 37 1 -0.05 0.02 -0.03 0.02 -0.04 -0.08 0.18 -0.09 0.06 38 1 -0.08 0.03 -0.03 -0.23 0.00 -0.06 0.12 -0.09 0.07 39 1 0.00 0.01 -0.06 -0.08 -0.07 -0.12 0.00 -0.09 0.11 40 1 -0.01 -0.01 -0.01 0.13 -0.10 0.03 0.02 -0.06 -0.10 41 1 -0.04 -0.04 0.02 0.11 0.05 0.07 -0.08 -0.06 -0.01 42 8 -0.02 -0.02 0.08 0.10 -0.16 -0.29 -0.04 -0.10 -0.04 43 1 -0.02 0.02 -0.01 0.03 -0.02 -0.04 -0.12 0.06 0.02 44 1 0.04 0.05 0.02 0.06 -0.01 -0.04 -0.09 0.12 0.07 45 1 -0.05 0.08 0.01 0.04 0.09 0.04 0.14 -0.25 -0.09 46 1 0.06 0.04 0.08 0.04 0.00 0.11 0.03 0.06 -0.35 47 8 -0.05 0.00 0.04 0.00 0.01 0.08 0.02 -0.01 -0.04 48 1 -0.19 -0.03 -0.18 -0.12 -0.04 -0.13 0.16 -0.02 0.09 49 1 -0.17 -0.02 -0.17 -0.16 -0.03 -0.13 0.01 -0.03 0.06 50 1 0.05 0.00 -0.19 0.08 -0.04 -0.14 -0.02 -0.07 0.09 22 23 24 A A A Frequencies -- 335.4008 349.8455 354.0203 Red. masses -- 3.3944 4.2776 3.1056 Frc consts -- 0.2250 0.3085 0.2293 IR Inten -- 1.7674 3.1811 1.7000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 0.03 0.00 0.06 0.09 0.02 0.13 2 6 -0.02 -0.02 0.03 0.02 0.03 -0.01 0.06 -0.03 -0.06 3 8 0.00 -0.04 0.02 -0.01 0.05 -0.01 -0.01 -0.05 -0.03 4 6 0.01 0.00 -0.03 -0.01 -0.01 -0.01 -0.06 0.03 0.05 5 6 0.02 -0.01 -0.06 -0.03 0.02 0.08 -0.06 0.01 -0.01 6 6 0.03 -0.05 -0.07 -0.04 0.05 0.13 -0.06 -0.05 -0.01 7 6 0.05 -0.03 -0.06 -0.07 0.09 0.20 -0.06 -0.09 -0.07 8 6 0.03 0.02 0.01 -0.05 -0.01 0.05 -0.08 -0.08 -0.03 9 6 0.02 0.05 0.02 -0.02 -0.11 -0.14 -0.10 0.02 0.06 10 1 0.01 0.09 0.09 0.01 -0.21 -0.32 -0.15 0.06 0.08 11 1 0.01 0.05 0.07 -0.05 -0.07 -0.02 -0.09 -0.09 -0.05 12 6 0.02 0.04 0.04 0.00 0.00 0.05 -0.09 0.04 0.03 13 6 0.01 0.01 0.00 0.02 -0.02 -0.02 0.02 0.01 -0.02 14 6 -0.04 -0.06 0.08 -0.01 -0.05 0.00 -0.01 -0.01 0.03 15 6 0.02 -0.03 0.00 -0.02 -0.02 0.00 0.00 -0.04 0.05 16 6 -0.07 -0.11 -0.02 0.08 0.08 0.02 0.03 -0.01 0.05 17 1 -0.11 -0.24 0.12 0.12 0.19 -0.11 0.05 -0.02 0.04 18 1 -0.20 -0.15 -0.17 0.13 0.14 0.17 -0.01 0.02 0.08 19 6 0.01 0.00 -0.05 0.05 0.04 -0.03 0.07 0.04 -0.01 20 7 -0.04 0.05 -0.03 0.06 -0.01 -0.02 0.07 0.05 -0.02 21 6 0.04 -0.01 -0.02 0.02 0.02 -0.08 0.07 0.02 -0.14 22 1 0.04 -0.07 0.00 -0.04 0.02 -0.12 -0.07 -0.04 -0.20 23 1 0.11 0.01 -0.06 -0.02 0.00 -0.05 0.08 0.03 -0.13 24 1 0.03 -0.05 -0.01 0.08 0.04 -0.14 0.18 0.01 -0.25 25 1 0.12 -0.05 -0.10 0.02 0.04 -0.07 0.13 0.01 -0.04 26 1 0.03 0.10 -0.05 0.04 0.07 -0.05 0.04 0.11 -0.03 27 6 0.07 0.04 0.01 -0.04 -0.04 -0.09 0.02 0.00 0.03 28 6 0.02 0.12 -0.04 -0.01 0.03 -0.13 0.01 -0.01 0.03 29 6 -0.01 0.20 -0.04 -0.01 0.04 -0.15 0.02 0.03 0.05 30 6 -0.15 -0.14 0.08 -0.09 -0.12 -0.02 0.02 0.01 0.05 31 1 -0.26 -0.28 0.14 -0.22 -0.24 0.05 0.04 0.05 0.03 32 1 0.00 0.30 -0.08 -0.06 0.04 -0.18 0.04 0.08 0.04 33 8 0.01 -0.03 0.03 0.03 0.05 0.09 -0.01 -0.01 -0.02 34 6 0.00 -0.04 0.05 0.01 0.00 0.10 -0.01 0.00 -0.02 35 8 0.04 -0.04 0.07 0.06 -0.06 0.09 -0.03 0.02 -0.02 36 6 -0.03 0.02 -0.02 -0.04 0.01 -0.03 0.00 0.01 0.00 37 1 -0.09 0.05 -0.03 -0.05 0.01 -0.06 -0.01 0.01 0.00 38 1 -0.08 0.05 -0.03 -0.17 0.04 -0.05 0.01 0.01 0.00 39 1 0.06 0.05 -0.08 0.05 0.00 -0.13 -0.01 0.01 0.01 40 1 -0.12 0.13 -0.10 -0.06 0.01 -0.20 0.01 -0.01 0.03 41 1 0.11 0.01 -0.01 -0.02 -0.10 -0.12 0.07 0.02 0.03 42 8 0.05 0.05 0.01 -0.03 -0.05 -0.05 -0.01 0.02 -0.04 43 1 -0.08 0.02 0.17 -0.04 0.00 0.05 -0.05 0.00 0.00 44 1 0.03 0.02 -0.03 0.01 0.01 -0.02 0.01 -0.03 0.02 45 1 -0.12 0.16 0.04 0.18 -0.01 0.04 -0.30 0.26 0.02 46 1 0.08 0.04 0.22 -0.11 -0.06 -0.05 -0.01 0.01 0.32 47 8 -0.02 0.00 0.03 0.05 0.00 0.01 0.08 0.00 -0.05 48 1 -0.11 -0.01 -0.09 0.11 0.00 0.09 0.20 0.05 0.22 49 1 -0.06 0.00 -0.08 0.04 -0.01 0.07 0.23 0.04 0.21 50 1 0.05 0.02 -0.10 -0.04 -0.03 0.09 -0.14 0.03 0.23 25 26 27 A A A Frequencies -- 367.7036 424.6034 435.4406 Red. masses -- 5.8815 3.2391 4.1005 Frc consts -- 0.4685 0.3441 0.4581 IR Inten -- 0.1486 3.7500 3.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.00 0.00 -0.01 0.01 -0.01 0.00 2 6 -0.01 -0.02 -0.08 0.00 0.01 0.01 0.00 0.05 -0.03 3 8 -0.01 -0.04 -0.03 0.02 0.02 0.00 -0.01 0.08 -0.01 4 6 -0.03 0.11 0.26 0.02 -0.01 -0.02 -0.01 -0.01 0.06 5 6 -0.01 0.07 0.19 -0.01 0.00 -0.01 -0.06 -0.02 0.03 6 6 0.01 0.06 0.11 -0.01 0.04 0.00 -0.07 0.03 0.01 7 6 0.10 -0.06 -0.13 0.00 0.05 -0.02 0.01 0.11 0.02 8 6 0.13 -0.10 -0.17 0.03 0.05 -0.01 0.08 0.06 -0.03 9 6 0.04 0.11 0.22 0.04 0.02 -0.01 0.08 -0.02 -0.01 10 1 0.07 0.10 0.26 0.06 0.02 0.01 0.17 -0.09 -0.04 11 1 0.20 -0.22 -0.37 0.05 0.07 0.00 0.15 0.05 -0.10 12 6 0.05 0.01 0.01 0.00 -0.02 0.01 0.02 0.07 -0.04 13 6 0.01 -0.02 0.00 0.03 -0.07 0.00 0.00 0.00 -0.09 14 6 0.01 0.01 0.01 -0.01 0.00 0.05 -0.08 -0.09 0.01 15 6 -0.01 0.03 0.01 0.00 0.02 0.01 -0.07 -0.03 -0.01 16 6 0.01 0.04 0.03 0.05 -0.06 0.02 0.04 0.00 0.01 17 1 0.00 0.12 -0.02 0.05 -0.11 0.06 0.07 0.12 -0.11 18 1 0.06 0.06 0.09 -0.02 -0.07 -0.04 0.16 0.02 0.13 19 6 -0.03 0.00 -0.01 0.13 -0.02 -0.11 -0.01 -0.08 0.00 20 7 -0.02 -0.05 0.01 0.09 -0.14 -0.01 0.04 -0.05 -0.05 21 6 -0.04 -0.01 0.06 -0.04 -0.02 -0.04 0.02 0.02 0.06 22 1 0.01 0.04 0.07 -0.09 0.07 -0.11 0.14 0.12 0.09 23 1 -0.07 -0.02 0.07 -0.18 -0.07 0.05 -0.01 0.02 0.09 24 1 -0.09 0.00 0.10 0.02 0.03 -0.11 -0.07 0.02 0.16 25 1 -0.06 0.00 -0.04 0.23 -0.13 -0.38 -0.04 -0.04 0.10 26 1 -0.03 0.02 -0.01 0.15 0.29 -0.13 -0.06 -0.18 -0.01 27 6 -0.03 -0.02 -0.08 -0.07 0.01 0.02 -0.06 -0.03 0.06 28 6 -0.02 -0.01 -0.09 -0.11 -0.01 0.04 0.03 -0.03 0.10 29 6 -0.04 -0.02 -0.09 -0.11 0.04 0.03 0.15 0.16 0.12 30 6 -0.04 -0.01 -0.01 -0.08 0.09 0.03 0.03 -0.15 0.10 31 1 -0.11 -0.04 0.03 -0.07 0.23 0.03 0.13 -0.13 0.04 32 1 -0.10 -0.05 -0.11 -0.07 0.12 0.02 0.31 0.43 0.09 33 8 0.03 0.07 0.06 -0.09 0.04 0.02 -0.01 -0.06 -0.04 34 6 0.01 0.02 0.06 0.00 0.05 -0.05 0.00 -0.02 -0.06 35 8 0.04 -0.04 0.04 0.12 -0.01 -0.04 -0.07 0.05 -0.05 36 6 -0.01 -0.01 -0.01 0.05 -0.05 0.08 0.02 0.01 -0.01 37 1 0.02 -0.02 -0.03 0.21 -0.11 0.11 -0.03 0.03 0.01 38 1 -0.09 0.00 -0.01 0.20 -0.13 0.12 0.08 0.02 -0.01 39 1 0.01 -0.04 -0.05 -0.16 -0.10 0.24 0.01 0.04 0.01 40 1 -0.01 -0.03 -0.11 -0.10 -0.01 0.04 0.00 -0.06 0.02 41 1 0.00 -0.05 -0.10 -0.08 0.03 0.03 -0.09 0.06 0.11 42 8 0.03 -0.08 -0.13 -0.05 -0.01 0.00 -0.07 -0.07 -0.08 43 1 0.03 0.01 0.03 0.01 -0.01 0.07 -0.18 0.00 0.07 44 1 0.02 0.00 -0.02 0.05 -0.08 -0.02 -0.02 0.07 -0.11 45 1 -0.16 0.13 0.02 -0.03 0.01 0.01 0.06 0.11 -0.05 46 1 0.16 0.04 0.21 -0.04 -0.07 0.06 -0.04 0.02 -0.02 47 8 -0.12 -0.02 -0.14 -0.01 0.00 0.00 -0.02 -0.01 -0.04 48 1 -0.03 0.01 -0.04 -0.01 -0.01 -0.03 0.09 -0.02 0.02 49 1 0.01 0.01 -0.03 -0.03 -0.01 -0.03 -0.04 -0.03 0.01 50 1 -0.03 0.02 -0.04 0.03 -0.01 -0.03 -0.01 -0.05 0.02 28 29 30 A A A Frequencies -- 441.3695 465.4157 475.8852 Red. masses -- 4.6938 2.8101 3.2758 Frc consts -- 0.5387 0.3586 0.4371 IR Inten -- 0.2229 3.9135 0.5314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 2 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 3 8 -0.01 -0.05 0.01 0.01 0.02 0.00 0.02 -0.01 0.01 4 6 -0.01 0.04 0.08 0.01 -0.01 0.02 0.01 0.05 0.07 5 6 0.04 0.04 0.10 -0.02 0.00 0.01 0.00 0.04 0.04 6 6 0.05 -0.06 0.04 -0.02 0.02 -0.02 0.01 -0.02 -0.02 7 6 -0.01 -0.08 0.10 -0.02 0.04 -0.02 0.02 0.01 0.04 8 6 -0.05 -0.11 0.06 0.03 0.03 -0.01 0.03 -0.01 -0.01 9 6 -0.05 -0.07 -0.02 0.03 -0.01 0.01 0.03 0.00 -0.02 10 1 -0.09 -0.12 -0.16 0.06 -0.02 0.01 0.04 -0.04 -0.09 11 1 -0.08 -0.18 0.01 0.07 0.05 -0.02 0.03 -0.04 -0.05 12 6 0.00 0.03 -0.03 -0.04 0.02 -0.04 0.03 -0.07 0.09 13 6 -0.13 0.09 -0.07 -0.07 0.05 0.05 -0.02 -0.01 0.13 14 6 -0.12 0.07 -0.08 -0.04 0.06 0.06 -0.04 -0.11 -0.08 15 6 0.05 -0.05 -0.09 0.01 0.00 -0.01 -0.04 -0.03 -0.08 16 6 0.15 -0.02 -0.15 0.04 -0.04 -0.01 -0.06 0.03 -0.08 17 1 0.14 0.18 -0.28 0.04 -0.08 0.03 0.04 -0.17 -0.05 18 1 0.33 0.01 0.02 -0.02 -0.04 -0.04 -0.23 0.05 -0.16 19 6 0.07 -0.11 -0.10 0.10 0.03 -0.08 0.03 0.16 0.06 20 7 -0.08 0.03 -0.03 -0.05 -0.03 0.08 0.00 0.03 0.14 21 6 -0.03 -0.02 0.03 -0.09 -0.08 -0.03 -0.04 -0.05 -0.09 22 1 -0.02 -0.01 0.03 -0.23 -0.13 -0.10 -0.25 -0.21 -0.15 23 1 0.04 0.03 0.06 -0.11 -0.09 -0.01 -0.06 -0.08 -0.15 24 1 -0.04 -0.09 0.06 0.03 -0.06 -0.16 0.14 0.04 -0.28 25 1 0.03 -0.09 -0.07 0.19 -0.10 -0.39 0.01 0.13 -0.07 26 1 0.17 -0.16 -0.04 0.22 0.35 -0.05 0.13 0.23 0.11 27 6 0.11 0.03 0.04 0.01 -0.05 -0.04 -0.02 0.04 0.03 28 6 -0.01 0.06 0.10 0.10 -0.05 -0.03 -0.02 0.02 0.07 29 6 -0.07 0.08 0.13 0.01 -0.01 0.05 0.07 0.02 0.02 30 6 -0.09 0.05 -0.02 0.03 0.06 0.10 0.02 -0.10 -0.11 31 1 0.00 -0.01 -0.09 0.06 0.07 0.09 0.11 -0.11 -0.16 32 1 -0.03 0.05 0.16 -0.10 -0.01 0.00 0.23 0.10 0.06 33 8 -0.03 0.03 0.02 0.11 -0.02 -0.02 -0.04 -0.01 0.00 34 6 0.00 0.02 -0.01 0.02 -0.04 0.06 -0.01 0.01 -0.04 35 8 0.02 0.00 -0.01 -0.10 0.01 0.04 0.01 0.02 -0.04 36 6 0.01 -0.01 0.02 -0.02 0.04 -0.06 0.01 -0.01 0.01 37 1 0.05 -0.03 0.03 -0.14 0.08 -0.10 0.04 -0.02 0.04 38 1 0.04 -0.03 0.03 -0.17 0.10 -0.09 0.09 -0.03 0.03 39 1 -0.05 -0.03 0.06 0.17 0.07 -0.21 -0.05 -0.01 0.08 40 1 -0.01 0.07 0.13 0.15 -0.07 -0.04 -0.05 0.03 0.08 41 1 0.10 0.11 0.08 -0.02 -0.05 -0.04 -0.03 0.10 0.06 42 8 0.15 0.02 -0.04 -0.03 -0.01 0.02 0.01 0.01 -0.05 43 1 -0.16 0.10 -0.08 -0.04 0.06 0.05 0.03 -0.13 -0.07 44 1 -0.13 0.11 -0.08 -0.06 0.03 0.05 -0.11 0.11 0.17 45 1 0.15 -0.04 -0.04 0.03 -0.15 -0.02 0.07 -0.21 0.11 46 1 0.05 0.12 -0.19 -0.06 0.07 -0.21 0.01 -0.05 -0.04 47 8 -0.02 0.00 -0.02 -0.02 -0.01 -0.01 -0.04 0.00 -0.03 48 1 -0.04 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.03 49 1 0.03 0.02 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.03 50 1 -0.01 0.03 -0.01 0.03 -0.01 -0.02 0.05 0.01 -0.04 31 32 33 A A A Frequencies -- 497.6597 502.7905 538.7123 Red. masses -- 3.7663 4.0901 3.8199 Frc consts -- 0.5496 0.6092 0.6532 IR Inten -- 3.7641 12.8682 3.4334 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.07 -0.01 -0.08 -0.04 0.00 0.02 2 6 0.01 0.04 0.04 0.05 0.05 0.09 -0.02 -0.02 -0.03 3 8 0.07 0.04 0.00 0.16 0.04 0.03 -0.06 -0.01 -0.01 4 6 0.07 -0.06 -0.07 0.14 -0.04 0.04 -0.03 -0.09 0.03 5 6 -0.01 -0.02 -0.07 0.00 0.05 0.03 0.07 -0.11 0.00 6 6 -0.05 -0.02 0.08 -0.03 0.07 0.00 0.06 0.11 0.01 7 6 -0.03 -0.07 -0.01 -0.14 -0.02 -0.01 -0.07 0.05 0.02 8 6 0.03 -0.10 0.03 0.00 -0.07 0.08 -0.07 -0.03 -0.08 9 6 0.01 -0.02 0.09 0.03 -0.12 0.07 -0.10 -0.08 0.11 10 1 -0.07 0.08 0.20 -0.03 -0.10 0.01 -0.06 -0.07 0.18 11 1 0.04 -0.07 0.06 0.12 0.02 0.07 0.02 -0.04 -0.18 12 6 -0.06 0.06 -0.09 -0.19 -0.06 -0.01 -0.07 0.01 -0.02 13 6 -0.06 0.08 -0.07 -0.04 -0.10 -0.01 0.02 0.02 0.01 14 6 -0.05 0.06 -0.13 0.04 0.00 0.05 0.12 0.15 -0.01 15 6 -0.06 -0.02 0.10 0.02 0.06 -0.04 0.06 0.17 -0.06 16 6 -0.02 0.03 0.18 0.02 -0.01 -0.06 -0.01 0.02 -0.11 17 1 0.03 0.07 0.10 0.00 -0.03 -0.02 -0.04 -0.20 0.09 18 1 -0.03 0.08 0.28 0.04 -0.04 -0.11 -0.14 -0.08 -0.37 19 6 0.01 0.03 0.03 0.01 -0.01 0.01 0.02 0.02 0.00 20 7 0.09 -0.12 0.05 -0.01 0.10 -0.05 0.05 -0.06 0.03 21 6 -0.04 -0.03 0.01 0.07 0.05 -0.05 -0.01 -0.01 0.01 22 1 -0.07 0.06 -0.04 0.05 -0.03 -0.03 -0.03 0.03 -0.02 23 1 -0.18 -0.08 0.07 0.16 0.09 -0.09 -0.09 -0.04 0.03 24 1 -0.01 0.04 -0.04 0.08 0.00 -0.05 0.00 0.04 -0.02 25 1 0.06 -0.03 -0.15 -0.01 0.04 0.18 -0.06 0.06 0.03 26 1 -0.05 0.25 -0.03 -0.01 -0.18 0.02 0.05 -0.06 0.03 27 6 0.04 0.06 0.04 -0.02 0.04 -0.04 -0.04 0.03 0.03 28 6 0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.08 0.02 29 6 0.03 0.01 -0.03 0.00 -0.01 0.01 0.06 0.09 0.01 30 6 -0.01 -0.07 -0.10 0.02 0.01 0.04 0.01 -0.07 0.04 31 1 -0.08 -0.36 -0.08 0.02 0.07 0.05 -0.15 -0.40 0.11 32 1 0.01 -0.22 0.05 0.00 0.03 -0.01 -0.01 -0.14 0.07 33 8 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.00 34 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.04 -0.04 35 8 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.06 0.02 0.02 0.00 0.00 0.00 -0.05 0.02 0.04 38 1 0.06 0.02 0.00 0.01 0.00 0.00 0.10 0.01 0.00 39 1 0.01 0.04 0.02 0.00 0.00 0.00 -0.01 0.04 0.05 40 1 -0.05 0.13 0.01 0.01 0.01 0.03 -0.08 0.06 -0.06 41 1 0.13 0.04 0.02 -0.06 0.05 -0.03 -0.19 0.01 0.05 42 8 0.02 0.05 -0.03 -0.04 0.01 -0.03 0.05 -0.12 0.03 43 1 -0.17 0.07 -0.22 0.14 -0.02 0.11 0.17 0.19 0.12 44 1 -0.12 0.10 -0.01 -0.04 -0.22 0.06 0.05 -0.07 0.04 45 1 0.00 0.00 -0.09 -0.29 0.11 -0.02 0.02 -0.07 -0.02 46 1 -0.01 0.13 -0.18 -0.22 -0.15 0.20 -0.11 0.01 -0.12 47 8 -0.04 -0.01 0.01 -0.16 -0.02 -0.03 0.05 0.01 0.01 48 1 -0.01 -0.03 -0.07 -0.06 -0.05 -0.19 0.00 0.01 0.06 49 1 -0.09 -0.03 -0.07 -0.13 -0.04 -0.18 0.02 0.01 0.05 50 1 0.14 -0.03 -0.08 0.36 -0.03 -0.21 -0.13 0.01 0.06 34 35 36 A A A Frequencies -- 561.9743 573.2794 578.6610 Red. masses -- 4.1142 4.0963 4.0773 Frc consts -- 0.7655 0.7932 0.8044 IR Inten -- 1.5354 3.4431 3.7516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.13 0.01 0.03 0.01 -0.01 -0.01 2 6 -0.02 0.13 -0.08 -0.07 0.21 -0.04 0.01 -0.12 0.05 3 8 -0.09 0.00 0.02 0.00 -0.05 -0.07 0.05 0.01 -0.01 4 6 -0.06 -0.03 0.18 0.03 -0.12 -0.17 0.02 0.06 -0.04 5 6 -0.06 -0.01 0.09 -0.01 0.07 0.16 0.06 0.10 0.18 6 6 -0.03 -0.09 -0.15 -0.01 0.09 0.13 0.07 0.01 0.01 7 6 -0.02 0.01 -0.10 0.05 -0.08 -0.12 0.06 -0.14 -0.14 8 6 0.05 0.10 0.13 0.02 0.03 0.04 -0.11 0.07 0.12 9 6 0.10 -0.18 -0.07 0.02 0.01 0.03 -0.05 -0.02 -0.14 10 1 0.25 -0.36 -0.24 0.01 0.10 0.20 -0.12 -0.01 -0.21 11 1 0.13 0.23 0.21 -0.01 0.15 0.21 -0.24 0.16 0.33 12 6 -0.07 0.04 -0.08 0.00 -0.05 -0.01 0.03 -0.02 -0.05 13 6 0.05 0.00 0.01 -0.05 -0.02 0.02 -0.01 0.01 -0.05 14 6 0.06 0.01 0.01 -0.01 -0.02 -0.01 -0.05 0.06 -0.02 15 6 0.03 -0.02 0.02 -0.01 0.02 -0.02 -0.04 0.06 -0.03 16 6 -0.05 0.01 0.02 0.05 -0.01 -0.02 -0.05 0.03 0.01 17 1 -0.07 -0.09 0.12 0.06 0.08 -0.10 -0.02 -0.15 0.11 18 1 -0.15 0.00 -0.07 0.14 0.00 0.06 -0.19 0.00 -0.14 19 6 -0.04 0.04 0.03 0.04 -0.01 -0.01 -0.02 0.04 0.05 20 7 0.04 -0.05 0.02 -0.08 0.08 0.02 0.11 -0.11 0.02 21 6 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 22 1 0.00 0.03 0.00 -0.08 -0.11 0.00 0.02 0.08 -0.03 23 1 -0.07 -0.03 0.02 0.07 0.02 -0.05 -0.13 -0.07 0.05 24 1 -0.02 0.03 0.01 0.02 -0.05 -0.04 0.01 0.07 -0.01 25 1 -0.06 0.05 0.03 0.08 -0.04 -0.05 -0.09 0.08 0.08 26 1 -0.06 0.01 0.02 0.10 0.05 0.02 -0.08 -0.03 0.02 27 6 0.10 0.03 0.02 -0.02 0.02 -0.03 -0.09 -0.03 -0.02 28 6 0.00 0.07 -0.01 -0.01 0.00 0.01 0.01 -0.05 0.01 29 6 -0.04 -0.01 -0.02 0.04 0.00 0.00 0.00 0.05 0.04 30 6 -0.01 0.05 -0.02 0.02 -0.04 -0.02 -0.03 -0.01 0.05 31 1 -0.09 -0.03 0.03 0.05 -0.04 -0.03 0.00 -0.02 0.03 32 1 -0.11 -0.17 0.02 0.09 0.04 0.00 -0.02 0.12 0.00 33 8 -0.01 0.02 -0.01 -0.02 0.00 0.01 0.04 -0.02 0.01 34 6 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 0.02 35 8 0.03 -0.01 0.01 0.01 0.00 -0.01 -0.06 0.01 0.00 36 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.03 37 1 -0.03 0.00 0.02 0.01 -0.01 0.01 0.02 0.02 -0.04 38 1 0.00 0.00 0.02 0.02 -0.01 0.01 -0.01 0.02 -0.04 39 1 -0.04 0.00 0.03 -0.03 -0.01 0.03 0.12 0.01 -0.08 40 1 -0.01 0.08 0.01 -0.02 0.01 0.02 0.03 -0.08 -0.04 41 1 0.16 0.01 0.01 -0.05 0.03 -0.02 -0.15 0.01 0.01 42 8 0.08 0.01 -0.06 0.01 -0.02 -0.03 0.02 -0.08 -0.04 43 1 0.02 -0.01 -0.05 0.07 -0.03 0.04 -0.08 0.11 0.03 44 1 0.07 -0.08 0.05 -0.07 -0.02 0.03 -0.06 0.04 0.00 45 1 -0.16 0.03 -0.07 -0.21 0.07 0.00 -0.18 0.12 -0.05 46 1 -0.06 0.02 -0.02 0.12 0.00 0.19 0.20 0.07 0.15 47 8 0.02 -0.05 -0.04 0.12 -0.06 0.09 -0.02 0.04 0.02 48 1 0.26 -0.05 0.07 0.25 -0.11 0.06 -0.23 0.06 -0.04 49 1 -0.17 -0.08 0.06 -0.45 -0.14 0.06 0.18 0.08 -0.04 50 1 -0.12 -0.13 0.08 -0.18 -0.21 0.09 0.07 0.12 -0.06 37 38 39 A A A Frequencies -- 585.9121 598.1110 607.6686 Red. masses -- 3.9663 2.9261 3.7427 Frc consts -- 0.8022 0.6167 0.8143 IR Inten -- 0.4662 9.8161 3.9921 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.01 0.00 0.10 0.02 -0.02 2 6 0.01 -0.14 0.02 0.00 0.10 0.00 0.04 0.23 0.04 3 8 0.00 0.04 0.01 0.01 -0.05 0.00 0.06 -0.15 0.04 4 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.02 0.11 0.04 5 6 0.02 0.01 0.05 0.01 0.00 -0.02 0.02 0.02 -0.03 6 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.05 -0.05 -0.05 7 6 -0.02 0.01 -0.08 -0.03 0.02 0.03 0.02 -0.04 0.02 8 6 -0.03 0.07 0.02 -0.01 -0.02 -0.03 -0.11 -0.01 -0.01 9 6 0.00 -0.01 -0.05 -0.02 0.01 0.02 -0.10 0.06 -0.07 10 1 0.02 -0.03 -0.07 -0.03 0.02 0.01 -0.18 0.05 -0.20 11 1 -0.02 0.12 0.07 0.00 -0.05 -0.08 -0.21 -0.11 -0.03 12 6 -0.08 0.07 -0.09 -0.02 0.02 -0.01 0.06 0.04 0.00 13 6 -0.04 0.06 0.00 0.01 0.01 -0.01 0.03 0.08 -0.01 14 6 0.08 0.01 0.03 -0.01 0.01 -0.01 0.03 0.06 0.03 15 6 0.06 -0.01 0.06 0.01 0.01 -0.01 0.01 0.01 0.01 16 6 0.05 -0.03 0.08 -0.02 0.02 -0.02 0.00 0.00 0.01 17 1 0.00 0.09 0.05 -0.02 -0.07 0.04 -0.02 -0.04 0.06 18 1 0.14 -0.03 0.15 -0.11 0.01 -0.08 -0.02 -0.03 -0.04 19 6 0.02 -0.03 -0.01 -0.02 0.03 0.01 0.00 -0.01 -0.01 20 7 -0.12 0.09 0.03 0.05 -0.05 0.00 0.00 -0.02 0.00 21 6 -0.06 -0.04 0.02 0.01 0.00 0.00 -0.02 -0.02 0.02 22 1 -0.10 -0.12 0.03 0.02 0.04 -0.01 0.00 0.02 0.02 23 1 0.06 0.01 -0.02 -0.05 -0.03 0.02 -0.04 -0.02 0.04 24 1 -0.03 -0.10 0.01 0.00 0.04 0.00 -0.04 -0.01 0.04 25 1 0.14 -0.11 -0.16 -0.08 0.06 0.06 0.00 -0.02 -0.04 26 1 0.08 0.19 0.00 -0.04 -0.05 0.01 0.00 0.03 -0.01 27 6 0.03 -0.06 0.00 0.03 -0.01 0.01 -0.06 -0.04 -0.02 28 6 -0.05 -0.06 -0.03 -0.01 -0.05 0.01 -0.01 -0.04 -0.03 29 6 0.15 -0.01 -0.09 -0.02 0.02 0.00 0.07 0.01 -0.02 30 6 0.10 -0.13 0.01 -0.04 -0.02 0.00 0.06 -0.04 0.07 31 1 0.06 -0.16 0.04 0.00 0.05 -0.02 0.03 -0.08 0.09 32 1 0.21 0.05 -0.08 0.02 0.12 -0.02 0.04 0.02 -0.04 33 8 -0.11 0.00 0.00 -0.01 -0.11 -0.03 -0.03 0.04 0.00 34 6 -0.05 0.15 -0.01 0.08 0.25 0.15 -0.05 -0.04 -0.06 35 8 0.09 -0.04 -0.05 -0.07 -0.08 -0.06 0.06 0.02 0.01 36 6 -0.09 0.00 0.05 0.06 0.02 -0.01 -0.07 -0.01 0.02 37 1 0.21 -0.11 0.00 0.53 -0.16 -0.25 -0.14 0.02 0.10 38 1 -0.13 -0.11 0.09 -0.44 -0.12 0.02 0.11 0.01 0.03 39 1 -0.31 -0.14 0.13 0.00 -0.24 -0.18 -0.12 0.04 0.11 40 1 -0.11 -0.07 -0.07 -0.06 -0.03 0.01 0.00 -0.06 -0.07 41 1 0.06 -0.11 -0.02 0.03 0.01 0.02 -0.06 -0.06 -0.03 42 8 0.04 -0.03 0.03 0.03 0.02 0.03 -0.05 -0.01 0.01 43 1 0.04 0.05 0.05 -0.04 0.04 0.02 -0.03 0.10 0.05 44 1 -0.01 -0.02 0.02 -0.01 0.01 0.00 0.05 0.08 -0.04 45 1 -0.11 0.02 -0.08 0.03 -0.01 -0.01 0.14 -0.03 0.00 46 1 -0.04 0.11 -0.10 -0.05 0.01 -0.06 0.10 0.11 -0.10 47 8 -0.02 0.05 -0.01 0.00 -0.04 0.01 -0.08 -0.09 -0.01 48 1 -0.20 0.07 -0.01 0.15 -0.05 -0.01 0.38 -0.13 -0.06 49 1 0.24 0.09 -0.02 -0.17 -0.06 0.00 -0.35 -0.14 -0.05 50 1 0.02 0.13 -0.03 0.04 -0.09 0.00 0.28 -0.20 -0.06 40 41 42 A A A Frequencies -- 633.9189 637.8757 664.7162 Red. masses -- 5.1336 3.0561 4.0859 Frc consts -- 1.2155 0.7326 1.0637 IR Inten -- 1.3981 12.5240 4.6123 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.06 0.00 0.01 0.18 0.00 -0.01 2 6 0.01 0.06 0.02 -0.02 -0.02 -0.01 0.05 0.00 0.06 3 8 0.03 -0.06 0.00 0.02 0.01 -0.04 -0.03 0.02 0.06 4 6 -0.01 0.04 -0.01 0.03 -0.02 -0.05 -0.05 -0.11 -0.11 5 6 0.11 -0.05 0.05 0.00 0.04 0.03 -0.06 -0.03 0.09 6 6 0.05 0.07 0.00 -0.01 -0.01 0.01 -0.06 0.05 0.07 7 6 -0.06 0.14 -0.02 -0.04 0.01 0.04 0.03 0.05 -0.07 8 6 -0.06 0.16 -0.14 0.04 -0.07 -0.01 -0.06 0.12 -0.10 9 6 -0.03 0.10 -0.03 0.01 0.02 0.05 -0.05 0.01 -0.01 10 1 0.05 0.06 -0.03 -0.02 0.05 0.07 0.01 0.09 0.24 11 1 0.01 0.13 -0.24 0.06 -0.07 -0.04 -0.09 0.21 0.02 12 6 -0.16 0.00 -0.06 -0.05 0.05 -0.05 0.06 -0.04 0.04 13 6 -0.08 -0.06 -0.03 -0.02 0.03 -0.03 0.05 -0.02 0.05 14 6 -0.06 -0.08 -0.05 -0.06 -0.03 0.02 -0.01 -0.02 -0.04 15 6 0.03 -0.02 0.04 0.01 -0.03 -0.03 -0.03 -0.08 -0.02 16 6 -0.01 0.00 0.10 -0.04 0.04 -0.07 -0.01 0.00 -0.07 17 1 -0.02 0.04 0.08 -0.01 -0.16 0.04 0.03 0.08 -0.17 18 1 0.00 0.02 0.14 -0.24 0.04 -0.19 0.02 0.06 0.07 19 6 -0.01 0.01 0.03 -0.02 0.07 0.02 -0.01 0.01 -0.02 20 7 0.01 0.01 0.00 0.09 -0.08 0.02 0.00 0.00 0.00 21 6 0.02 0.02 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 22 1 0.00 -0.01 -0.02 0.01 0.05 -0.02 0.01 0.01 0.00 23 1 0.04 0.02 -0.03 -0.10 -0.06 0.03 0.01 0.01 -0.01 24 1 0.04 0.01 -0.03 0.02 0.06 -0.02 0.00 0.02 0.00 25 1 0.03 0.00 0.02 -0.19 0.16 0.15 -0.05 0.03 0.02 26 1 -0.08 0.05 -0.01 -0.04 -0.16 0.04 0.02 -0.05 0.01 27 6 0.08 -0.10 0.10 0.07 -0.03 -0.06 0.06 -0.05 0.06 28 6 -0.02 -0.09 0.02 0.06 -0.09 -0.05 0.09 0.08 0.01 29 6 -0.08 -0.02 -0.03 0.00 -0.04 0.04 -0.03 0.05 0.10 30 6 -0.10 -0.04 -0.12 0.01 -0.02 0.09 -0.01 0.08 -0.03 31 1 0.05 0.26 -0.19 0.20 0.35 0.00 -0.10 -0.28 0.00 32 1 0.11 0.29 -0.06 0.08 0.36 -0.08 -0.19 -0.34 0.18 33 8 0.03 0.06 0.06 0.01 0.06 -0.06 0.05 -0.01 -0.11 34 6 0.01 -0.10 -0.03 -0.07 0.01 -0.02 -0.03 0.05 0.03 35 8 -0.04 0.04 0.02 0.11 -0.02 0.03 0.08 -0.05 0.02 36 6 0.05 -0.01 -0.03 -0.17 -0.01 0.06 -0.14 0.01 0.05 37 1 -0.15 0.07 0.05 -0.18 0.00 0.09 -0.06 -0.03 0.00 38 1 0.19 0.06 -0.05 -0.10 -0.01 0.07 -0.24 -0.02 0.06 39 1 0.14 0.09 -0.02 -0.24 0.00 0.13 -0.16 -0.04 0.03 40 1 0.04 -0.13 -0.03 0.17 -0.09 0.01 0.12 0.03 -0.06 41 1 0.09 -0.11 0.09 0.09 -0.04 -0.06 0.05 -0.05 0.07 42 8 0.21 -0.09 0.09 0.04 0.05 0.02 0.02 -0.06 -0.02 43 1 -0.05 -0.08 -0.04 -0.12 0.04 0.07 -0.02 -0.10 -0.16 44 1 -0.13 -0.07 0.04 -0.06 0.04 0.01 0.05 0.02 0.02 45 1 -0.17 0.05 -0.06 0.02 0.03 -0.05 -0.04 -0.05 0.05 46 1 -0.24 -0.09 0.00 -0.07 0.05 -0.09 0.04 -0.06 0.08 47 8 -0.02 -0.02 0.01 0.04 0.01 0.03 -0.09 0.00 -0.02 48 1 0.09 -0.03 -0.03 -0.08 0.01 0.01 0.12 0.00 -0.04 49 1 -0.10 -0.04 -0.02 -0.03 0.01 0.01 0.15 0.01 -0.04 50 1 0.09 -0.05 -0.02 -0.08 0.01 0.01 0.28 0.01 -0.06 43 44 45 A A A Frequencies -- 668.3107 685.7732 725.0538 Red. masses -- 4.8051 2.8578 5.1517 Frc consts -- 1.2645 0.7919 1.5957 IR Inten -- 5.7553 18.4977 2.5637 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.01 -0.10 0.00 0.01 0.09 0.00 -0.01 2 6 0.03 -0.01 0.04 -0.02 0.00 -0.01 0.00 0.01 -0.03 3 8 0.00 0.04 0.02 0.07 -0.01 -0.06 -0.13 -0.01 0.10 4 6 -0.01 -0.11 -0.12 0.04 0.11 -0.02 -0.08 0.06 0.03 5 6 -0.12 0.06 0.08 -0.01 0.06 0.02 0.00 -0.11 -0.24 6 6 -0.09 -0.02 0.04 0.00 -0.05 -0.01 -0.04 0.11 0.28 7 6 -0.03 0.00 -0.03 -0.04 0.00 0.03 0.06 -0.11 -0.04 8 6 -0.01 -0.05 -0.02 0.06 -0.03 0.01 0.08 0.01 0.15 9 6 -0.03 -0.03 0.04 0.08 0.14 -0.04 0.11 0.07 -0.11 10 1 -0.08 0.09 0.23 0.02 0.12 -0.17 0.11 0.08 -0.10 11 1 -0.04 0.03 0.11 0.04 -0.09 -0.05 0.03 -0.11 0.06 12 6 0.03 0.13 -0.07 -0.11 -0.01 -0.02 -0.03 -0.04 -0.09 13 6 0.16 0.11 0.07 0.01 -0.02 0.03 -0.07 -0.06 -0.07 14 6 0.13 -0.01 0.05 0.06 0.04 -0.02 0.02 0.05 -0.02 15 6 0.11 -0.10 0.01 0.03 -0.11 0.02 0.04 0.03 0.02 16 6 -0.01 0.02 -0.15 -0.01 0.01 -0.05 0.05 0.04 -0.10 17 1 -0.01 -0.03 -0.10 0.01 0.00 -0.06 0.10 -0.17 0.00 18 1 -0.11 0.06 -0.13 -0.07 0.05 0.00 -0.16 0.05 -0.20 19 6 -0.02 0.03 -0.03 -0.01 0.02 -0.01 0.07 0.07 0.03 20 7 -0.01 -0.02 0.03 0.01 0.00 0.00 -0.01 0.01 0.02 21 6 -0.05 -0.04 0.04 0.01 0.01 -0.01 -0.04 -0.04 0.01 22 1 -0.02 0.00 0.04 0.00 0.01 -0.01 -0.10 -0.08 0.00 23 1 -0.08 -0.06 0.05 0.00 0.00 -0.01 -0.05 -0.05 -0.02 24 1 -0.06 -0.01 0.05 0.01 0.02 -0.01 0.00 -0.01 -0.04 25 1 -0.16 0.10 0.03 -0.08 0.07 0.07 -0.13 0.19 0.20 26 1 0.09 -0.13 0.05 0.01 -0.11 0.01 0.12 -0.22 0.09 27 6 0.10 -0.06 0.06 0.01 -0.14 0.09 0.03 -0.04 0.04 28 6 -0.08 -0.10 0.03 0.00 -0.02 0.02 0.00 -0.05 0.00 29 6 -0.04 0.00 -0.08 0.01 0.10 0.03 -0.01 0.02 0.00 30 6 -0.06 -0.04 -0.03 0.00 0.06 -0.01 -0.03 -0.03 -0.01 31 1 -0.09 0.18 0.01 -0.24 -0.49 0.10 -0.01 0.02 -0.02 32 1 0.09 0.23 -0.11 -0.23 -0.43 0.13 0.02 0.10 -0.02 33 8 -0.04 0.04 0.13 -0.01 0.00 0.01 0.01 0.01 0.00 34 6 0.03 -0.06 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 35 8 -0.08 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.13 -0.01 -0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 37 1 0.03 0.03 0.01 0.00 0.00 0.01 -0.03 0.00 0.01 38 1 0.25 0.02 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 39 1 0.16 0.05 -0.03 -0.02 0.00 0.01 -0.01 0.01 0.00 40 1 -0.13 -0.10 0.00 -0.05 -0.10 -0.17 0.02 -0.08 -0.04 41 1 0.21 -0.04 0.05 0.07 -0.13 0.09 0.04 -0.03 0.04 42 8 -0.04 0.06 -0.03 -0.06 -0.05 -0.01 -0.02 0.02 0.05 43 1 0.01 0.07 0.06 0.02 -0.02 -0.14 0.10 0.06 0.06 44 1 0.24 0.02 0.03 0.04 -0.13 0.07 -0.09 -0.14 0.01 45 1 0.05 -0.02 -0.05 -0.09 -0.04 -0.02 -0.22 0.23 -0.11 46 1 0.02 0.16 -0.18 -0.15 -0.04 -0.03 0.09 -0.03 0.21 47 8 -0.04 0.01 0.00 0.04 0.00 0.03 -0.03 -0.01 -0.05 48 1 0.03 0.01 -0.02 -0.11 -0.01 0.00 0.19 0.01 0.03 49 1 0.10 0.01 -0.03 -0.11 0.00 0.00 0.12 -0.01 0.04 50 1 0.16 0.02 -0.03 -0.09 0.00 0.00 0.00 -0.01 0.03 46 47 48 A A A Frequencies -- 741.3393 762.6307 777.2375 Red. masses -- 4.0214 2.7788 3.9171 Frc consts -- 1.3022 0.9522 1.3942 IR Inten -- 3.1167 3.6433 12.6682 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.01 0.01 0.00 -0.01 -0.06 0.00 0.02 2 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 0.02 3 8 -0.10 0.00 0.07 -0.05 0.00 0.05 0.10 0.01 -0.08 4 6 -0.05 -0.06 -0.10 -0.01 0.01 0.01 0.03 0.01 0.10 5 6 0.00 0.02 0.09 0.00 0.01 -0.02 0.02 -0.08 -0.12 6 6 0.01 -0.08 -0.04 0.00 0.03 0.02 -0.05 0.10 0.13 7 6 0.01 0.02 0.07 0.00 -0.05 -0.04 0.02 -0.01 -0.12 8 6 0.07 -0.02 -0.05 0.05 -0.03 0.00 -0.10 0.13 0.02 9 6 0.05 0.08 -0.02 0.06 0.00 -0.05 -0.07 -0.09 0.05 10 1 0.06 0.18 0.20 0.01 0.15 0.20 0.04 -0.29 -0.22 11 1 -0.01 0.07 0.13 -0.02 0.20 0.33 0.08 -0.08 -0.37 12 6 -0.04 -0.01 0.02 -0.07 -0.05 0.12 0.05 -0.01 0.01 13 6 -0.14 -0.04 -0.05 -0.05 0.07 0.13 -0.01 0.05 0.07 14 6 -0.09 -0.03 0.05 0.01 0.09 -0.03 -0.07 -0.07 0.03 15 6 -0.06 -0.01 0.00 0.02 0.03 0.00 -0.05 -0.08 0.00 16 6 0.01 0.01 -0.02 -0.07 -0.01 -0.01 -0.06 -0.01 -0.09 17 1 0.03 -0.12 0.05 -0.18 0.25 -0.07 -0.04 0.14 -0.22 18 1 -0.12 0.01 -0.10 0.14 -0.01 0.11 0.00 0.08 0.12 19 6 0.02 0.02 0.00 -0.08 -0.11 -0.10 -0.04 -0.02 -0.05 20 7 0.03 -0.03 -0.01 0.07 -0.05 0.00 0.05 -0.04 0.03 21 6 0.03 0.02 -0.02 0.11 0.10 -0.05 0.04 0.03 -0.01 22 1 0.01 0.02 -0.03 0.13 0.14 -0.05 0.04 0.05 -0.02 23 1 -0.01 0.00 -0.02 0.07 0.08 -0.02 -0.02 0.00 0.00 24 1 0.04 0.04 -0.04 0.10 0.11 -0.04 0.05 0.07 -0.03 25 1 -0.08 0.09 0.12 0.00 -0.14 -0.15 -0.08 0.00 -0.02 26 1 -0.02 -0.15 0.00 -0.10 0.01 -0.12 0.00 -0.09 -0.02 27 6 -0.01 0.01 -0.12 0.01 -0.02 0.00 0.07 -0.02 -0.08 28 6 -0.05 0.02 -0.05 0.00 -0.09 0.00 -0.02 -0.02 -0.03 29 6 0.08 -0.01 -0.05 0.02 0.01 -0.01 0.04 0.01 -0.02 30 6 0.14 0.08 0.15 -0.02 -0.05 -0.02 0.07 0.06 0.08 31 1 -0.04 -0.25 0.23 0.03 -0.02 -0.05 -0.02 -0.17 0.12 32 1 -0.21 -0.40 -0.03 0.08 0.15 -0.04 -0.16 -0.24 -0.01 33 8 -0.09 -0.01 0.11 0.01 0.01 0.01 -0.06 0.00 0.08 34 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.02 35 8 -0.03 0.03 -0.03 0.00 0.01 -0.01 -0.01 0.02 -0.02 36 6 0.08 0.00 -0.04 -0.02 0.00 0.00 0.03 0.00 -0.02 37 1 0.12 -0.01 0.01 -0.03 0.00 0.01 0.06 -0.01 0.02 38 1 0.19 -0.02 -0.02 0.00 0.00 0.00 0.12 -0.02 -0.01 39 1 0.00 0.00 0.04 -0.03 0.00 0.01 -0.04 0.00 0.04 40 1 -0.21 0.08 -0.02 0.03 -0.11 -0.03 -0.12 0.01 -0.02 41 1 0.00 -0.05 -0.16 0.01 0.01 0.02 0.15 -0.06 -0.11 42 8 0.12 0.02 0.03 0.01 0.03 0.01 0.05 0.06 0.04 43 1 -0.07 -0.08 -0.02 0.02 0.12 0.02 -0.13 -0.10 -0.08 44 1 -0.19 0.01 -0.02 -0.07 0.08 0.14 -0.06 0.16 0.06 45 1 0.05 0.01 0.01 0.00 -0.42 0.16 -0.10 -0.07 0.03 46 1 -0.07 -0.02 -0.02 -0.08 0.05 -0.20 0.13 0.07 0.02 47 8 -0.03 0.00 -0.03 0.00 0.00 -0.03 0.02 0.00 0.03 48 1 0.15 0.01 0.02 0.07 0.01 0.02 -0.15 -0.01 -0.03 49 1 0.12 0.00 0.02 0.04 0.00 0.02 -0.11 0.00 -0.03 50 1 0.05 0.00 0.01 -0.06 -0.01 0.02 0.03 0.01 -0.03 49 50 51 A A A Frequencies -- 795.7990 814.5118 827.0483 Red. masses -- 4.3582 1.7235 3.0047 Frc consts -- 1.6262 0.6737 1.2109 IR Inten -- 26.6706 15.8819 2.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 3 8 0.00 -0.01 -0.01 0.06 -0.01 0.00 0.01 0.01 -0.03 4 6 -0.02 0.05 -0.03 0.02 0.05 0.10 0.00 -0.04 -0.02 5 6 0.03 -0.04 0.02 0.01 -0.01 -0.03 -0.05 0.02 0.03 6 6 -0.01 -0.04 0.06 -0.01 0.03 0.03 0.01 -0.02 -0.04 7 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.04 -0.01 -0.03 8 6 0.02 -0.03 0.04 -0.02 -0.02 -0.10 -0.02 0.07 0.00 9 6 0.02 0.11 -0.05 -0.01 -0.07 -0.08 -0.02 0.00 0.06 10 1 -0.02 0.09 -0.16 -0.13 0.26 0.45 0.11 -0.21 -0.20 11 1 -0.06 -0.15 -0.03 -0.17 0.42 0.56 0.06 -0.09 -0.27 12 6 -0.09 0.13 -0.10 0.01 0.03 0.01 0.04 -0.03 0.09 13 6 0.00 0.05 0.09 -0.02 0.00 -0.03 -0.18 0.02 -0.02 14 6 0.04 -0.12 0.10 -0.02 -0.05 0.02 -0.04 0.01 0.03 15 6 -0.06 -0.02 0.03 0.00 -0.02 0.03 0.05 0.06 0.11 16 6 -0.08 -0.01 -0.14 0.03 0.01 -0.02 0.06 0.06 -0.01 17 1 -0.10 0.22 -0.27 0.04 -0.10 0.05 -0.07 -0.16 0.30 18 1 0.10 0.04 0.05 -0.10 0.03 -0.06 -0.20 0.00 -0.26 19 6 0.00 -0.09 -0.06 0.04 0.02 -0.01 0.07 -0.04 -0.08 20 7 0.04 -0.02 0.06 -0.01 0.00 -0.02 0.01 -0.02 -0.02 21 6 0.04 0.03 -0.01 -0.02 -0.02 0.01 0.02 0.02 -0.01 22 1 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.02 -0.02 23 1 0.00 0.01 -0.02 -0.02 -0.02 0.01 0.02 0.01 -0.02 24 1 0.08 0.08 -0.06 -0.02 -0.02 0.01 0.03 0.01 -0.02 25 1 0.03 -0.10 -0.09 -0.06 0.08 0.10 -0.13 0.10 0.15 26 1 0.11 -0.06 0.00 0.04 -0.14 0.01 0.06 -0.37 -0.05 27 6 -0.10 0.10 0.11 0.01 0.00 0.04 0.04 0.00 0.20 28 6 -0.01 0.22 -0.01 0.00 0.04 -0.01 -0.01 0.01 -0.01 29 6 -0.02 -0.14 -0.08 0.00 -0.02 -0.02 0.02 -0.06 -0.12 30 6 0.05 0.00 0.03 0.02 0.02 0.01 0.02 -0.01 -0.02 31 1 0.07 0.38 0.05 -0.01 0.03 0.02 -0.03 0.06 0.01 32 1 0.12 0.07 -0.09 -0.01 -0.06 -0.02 0.04 -0.04 -0.12 33 8 0.02 -0.02 -0.07 0.00 0.00 0.00 0.02 0.00 -0.02 34 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 37 1 0.03 0.00 -0.04 0.01 0.00 -0.01 -0.01 0.00 -0.01 38 1 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 39 1 0.08 0.00 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.01 40 1 0.00 0.28 0.09 -0.02 0.04 0.00 -0.01 -0.02 -0.07 41 1 -0.19 0.02 0.08 0.05 -0.02 0.03 0.17 0.01 0.19 42 8 0.04 -0.14 0.00 -0.02 -0.01 0.00 -0.08 0.01 -0.06 43 1 0.04 -0.11 0.11 -0.03 -0.06 -0.02 0.01 -0.01 0.04 44 1 -0.01 -0.01 0.15 -0.02 0.04 -0.06 -0.21 0.12 -0.05 45 1 -0.08 0.02 -0.09 0.11 0.00 0.01 0.09 -0.13 0.09 46 1 -0.05 0.18 -0.16 -0.03 0.03 -0.07 0.12 0.09 -0.06 47 8 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.02 48 1 0.00 0.00 -0.01 -0.08 -0.01 -0.01 -0.02 0.00 -0.01 49 1 0.00 0.00 -0.01 -0.08 0.00 -0.01 0.01 0.00 -0.01 50 1 0.04 0.00 -0.01 -0.05 0.00 0.00 0.05 0.01 -0.01 52 53 54 A A A Frequencies -- 850.9783 888.7247 904.5156 Red. masses -- 3.0984 3.5521 3.7899 Frc consts -- 1.3220 1.6530 1.8269 IR Inten -- 14.8580 6.5540 17.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.00 0.02 -0.14 0.00 -0.04 2 6 0.00 0.00 0.01 -0.01 0.00 0.04 0.06 -0.01 -0.09 3 8 0.01 0.00 -0.02 0.03 0.01 -0.11 0.04 0.01 0.28 4 6 -0.01 0.00 0.00 -0.05 0.01 0.03 0.10 -0.02 -0.07 5 6 0.00 -0.03 0.02 -0.06 -0.04 0.00 0.04 0.04 0.02 6 6 0.00 -0.01 0.03 -0.09 -0.06 0.01 0.03 0.02 -0.02 7 6 0.01 -0.02 -0.03 -0.03 -0.01 -0.03 -0.03 0.01 -0.02 8 6 0.00 0.05 -0.01 0.03 0.01 -0.02 -0.07 0.06 0.04 9 6 0.02 0.06 -0.02 0.04 0.04 0.00 0.00 -0.02 -0.02 10 1 0.08 -0.02 -0.09 0.13 -0.05 -0.10 -0.14 0.18 0.20 11 1 -0.01 0.00 -0.07 0.01 0.12 0.12 0.09 -0.24 -0.47 12 6 -0.06 -0.03 0.06 -0.03 -0.14 0.11 -0.02 -0.07 0.03 13 6 -0.01 0.03 0.03 0.14 0.04 -0.04 0.08 0.05 -0.01 14 6 0.01 0.06 -0.03 -0.03 0.19 -0.05 -0.05 0.04 -0.02 15 6 0.08 -0.08 0.03 -0.12 -0.02 0.03 -0.03 -0.06 0.04 16 6 0.07 0.00 0.06 0.00 -0.01 -0.05 -0.01 -0.01 -0.02 17 1 0.05 -0.15 0.19 0.14 -0.05 -0.17 0.02 0.01 -0.07 18 1 -0.16 0.03 -0.02 -0.02 0.04 0.04 -0.05 0.05 0.07 19 6 -0.03 0.05 -0.04 0.07 0.03 0.02 0.03 0.01 -0.01 20 7 -0.01 -0.01 -0.05 -0.02 0.03 -0.05 0.00 0.02 -0.01 21 6 0.00 0.00 -0.01 -0.05 -0.06 0.02 -0.03 -0.03 0.01 22 1 0.05 0.05 0.00 0.01 0.01 0.03 0.00 0.01 0.01 23 1 0.01 0.01 0.02 -0.05 -0.04 0.06 -0.04 -0.03 0.03 24 1 -0.04 -0.03 0.04 -0.11 -0.08 0.07 -0.05 -0.03 0.03 25 1 -0.18 0.15 0.10 0.05 0.05 0.10 0.00 0.04 0.06 26 1 -0.09 -0.17 -0.05 0.10 -0.08 0.05 0.07 -0.09 0.02 27 6 0.09 -0.02 -0.18 -0.07 0.01 0.08 -0.03 -0.02 0.06 28 6 0.01 0.18 0.00 0.00 0.02 -0.03 -0.01 0.05 -0.02 29 6 -0.01 -0.04 0.12 0.01 -0.05 -0.07 0.01 -0.04 -0.02 30 6 -0.01 -0.06 -0.01 0.02 -0.05 0.08 0.03 -0.01 0.04 31 1 0.24 0.20 -0.15 0.07 0.15 0.06 0.08 0.08 0.02 32 1 0.22 0.20 0.14 0.04 0.20 -0.16 0.02 0.04 -0.05 33 8 -0.05 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.02 34 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 35 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 36 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 37 1 0.09 -0.01 -0.01 0.01 0.00 0.00 0.03 0.00 -0.01 38 1 0.08 -0.02 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 39 1 0.02 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 40 1 -0.07 0.30 0.18 0.00 0.01 -0.04 -0.02 0.04 -0.04 41 1 0.12 -0.21 -0.28 -0.08 0.04 0.09 0.07 -0.04 0.04 42 8 -0.10 -0.10 0.02 0.13 0.02 0.00 0.00 0.01 -0.02 43 1 -0.07 0.10 -0.03 -0.32 0.31 -0.11 -0.26 0.10 -0.11 44 1 0.04 -0.02 0.00 0.22 -0.02 -0.11 0.10 0.06 -0.04 45 1 -0.03 -0.22 0.08 -0.06 -0.24 0.12 -0.10 -0.08 0.04 46 1 -0.07 0.01 -0.10 -0.18 -0.26 0.07 -0.06 -0.12 0.07 47 8 0.00 0.00 0.01 -0.01 0.00 0.05 0.04 -0.01 -0.15 48 1 -0.02 0.00 -0.01 -0.07 -0.01 -0.04 0.02 0.02 0.06 49 1 0.00 0.00 -0.01 -0.03 0.01 -0.04 -0.06 -0.02 0.07 50 1 0.04 0.00 -0.01 0.17 0.01 -0.04 -0.42 -0.02 0.09 55 56 57 A A A Frequencies -- 907.6510 926.3667 931.9176 Red. masses -- 2.7433 4.8735 1.4438 Frc consts -- 1.3315 2.4641 0.7388 IR Inten -- 19.7045 21.8365 6.1146 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 2 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.02 3 8 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.07 4 6 0.01 0.01 -0.02 0.00 0.01 0.00 -0.03 0.01 0.03 5 6 0.01 0.00 -0.01 -0.01 -0.02 0.02 -0.03 0.00 0.02 6 6 -0.04 0.04 0.03 -0.02 0.00 0.01 -0.01 -0.03 -0.02 7 6 -0.03 -0.04 -0.08 -0.01 -0.01 -0.01 0.00 0.00 0.01 8 6 0.01 -0.04 0.06 0.00 0.00 0.04 -0.01 0.04 0.08 9 6 0.00 0.01 0.01 0.02 0.02 -0.05 0.03 -0.06 -0.10 10 1 -0.04 -0.04 -0.15 -0.06 0.18 0.17 -0.10 0.40 0.66 11 1 0.06 -0.07 -0.02 0.01 -0.17 -0.18 0.12 -0.32 -0.46 12 6 -0.05 0.09 0.06 -0.02 0.00 0.01 0.01 0.00 0.00 13 6 0.07 0.05 0.09 0.03 0.02 0.02 -0.01 0.00 0.01 14 6 -0.03 -0.13 0.04 -0.04 0.00 0.03 0.01 0.01 0.00 15 6 -0.01 0.01 0.00 -0.02 0.01 -0.06 0.00 0.01 -0.01 16 6 0.13 0.00 0.07 0.06 -0.03 0.02 0.01 0.01 0.01 17 1 0.17 -0.28 0.23 0.15 -0.14 0.00 0.00 -0.02 0.04 18 1 -0.13 -0.03 -0.14 0.07 -0.08 -0.06 0.01 -0.02 -0.05 19 6 0.01 0.04 -0.05 -0.05 0.04 0.03 -0.01 0.00 0.00 20 7 -0.03 0.00 -0.10 -0.01 -0.02 -0.04 0.00 0.00 0.00 21 6 -0.03 -0.02 -0.01 0.00 0.00 -0.02 0.01 0.01 0.00 22 1 0.10 0.09 0.01 0.08 0.08 0.00 0.01 0.01 0.00 23 1 0.02 0.02 0.06 0.00 0.02 0.04 0.01 0.01 0.00 24 1 -0.12 -0.11 0.11 -0.07 -0.05 0.06 0.00 0.00 0.00 25 1 -0.15 0.13 0.08 -0.02 0.01 -0.05 -0.01 -0.01 -0.02 26 1 -0.08 -0.18 -0.08 -0.12 0.14 -0.02 -0.02 0.01 -0.01 27 6 -0.12 0.03 -0.04 0.05 0.07 0.03 -0.01 0.00 0.00 28 6 -0.03 -0.06 0.03 0.17 0.02 0.06 -0.02 -0.01 0.00 29 6 0.01 0.04 0.02 -0.03 -0.04 -0.12 0.01 0.00 0.01 30 6 0.00 0.04 -0.07 -0.05 0.04 -0.02 0.00 -0.01 0.00 31 1 -0.08 -0.18 -0.03 -0.18 0.11 0.06 0.01 -0.02 -0.01 32 1 0.00 -0.14 0.09 -0.14 0.05 -0.22 0.03 -0.01 0.02 33 8 0.03 0.01 -0.05 0.10 -0.16 0.25 -0.01 0.02 -0.03 34 6 0.01 -0.01 0.01 0.10 0.04 -0.10 -0.01 0.00 0.01 35 8 0.00 -0.01 0.01 0.00 0.09 -0.18 0.00 -0.01 0.02 36 6 0.00 -0.01 0.01 -0.19 0.02 0.03 0.02 0.00 0.00 37 1 -0.06 0.01 -0.01 -0.11 -0.01 0.09 0.01 0.00 -0.01 38 1 -0.06 0.02 0.00 -0.08 -0.04 0.06 0.00 0.01 -0.01 39 1 0.07 0.01 -0.04 -0.42 -0.02 0.19 0.05 0.00 -0.02 40 1 0.05 -0.10 -0.02 0.02 0.13 0.17 0.00 -0.02 -0.02 41 1 -0.27 0.10 0.01 -0.10 0.11 0.07 -0.03 0.00 0.00 42 8 0.10 0.02 0.02 -0.03 -0.09 0.01 0.02 0.01 0.00 43 1 -0.05 -0.16 -0.03 -0.06 0.02 0.03 0.03 0.00 0.02 44 1 0.13 0.12 -0.04 0.05 0.02 -0.02 -0.01 0.00 0.01 45 1 0.05 -0.31 0.10 -0.02 -0.07 0.02 -0.01 0.00 0.00 46 1 -0.10 0.15 -0.28 -0.04 0.00 -0.03 0.02 0.01 0.01 47 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 48 1 0.03 0.00 0.01 -0.02 0.00 0.00 -0.03 -0.01 -0.02 49 1 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 50 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.10 0.01 -0.02 58 59 60 A A A Frequencies -- 947.1156 960.5270 972.3510 Red. masses -- 2.5443 2.4501 4.2105 Frc consts -- 1.3447 1.3319 2.3455 IR Inten -- 6.5892 7.0534 7.0814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.00 0.01 0.13 0.00 -0.08 2 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 3 8 -0.01 0.00 -0.01 0.04 0.01 0.03 -0.13 -0.04 -0.08 4 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.06 0.04 0.00 5 6 0.02 0.00 0.01 0.00 -0.03 0.01 0.19 0.07 -0.02 6 6 0.01 -0.02 -0.02 0.00 -0.08 0.02 0.20 0.09 0.00 7 6 -0.01 0.02 0.02 0.07 -0.03 0.00 0.03 0.00 -0.01 8 6 0.00 0.00 0.00 -0.03 0.08 -0.04 0.01 0.02 0.00 9 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.12 0.05 10 1 -0.01 0.03 0.07 0.12 -0.05 0.05 0.00 -0.07 0.18 11 1 0.02 0.00 0.00 -0.07 -0.01 -0.11 0.22 0.08 -0.10 12 6 0.01 -0.01 -0.05 -0.03 0.07 0.04 -0.10 0.01 0.01 13 6 0.07 0.00 0.03 -0.12 -0.07 -0.01 0.02 0.02 -0.01 14 6 -0.03 0.00 0.01 0.17 0.06 -0.02 -0.01 -0.04 -0.03 15 6 0.00 0.02 0.10 -0.05 -0.08 0.01 0.03 -0.13 0.02 16 6 -0.09 0.10 0.01 -0.04 -0.05 0.01 -0.03 -0.06 0.00 17 1 -0.37 0.22 0.24 0.11 0.03 -0.22 0.07 0.05 -0.20 18 1 -0.29 0.17 0.05 -0.08 0.10 0.27 -0.05 0.09 0.29 19 6 0.13 -0.12 -0.12 0.05 0.05 0.00 0.02 0.06 0.01 20 7 0.01 0.06 0.05 0.00 -0.01 -0.02 0.01 0.01 -0.03 21 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 22 1 -0.12 -0.12 0.02 -0.05 -0.04 -0.01 0.00 0.01 0.00 23 1 -0.04 -0.05 -0.04 0.01 0.00 -0.04 -0.05 -0.03 0.03 24 1 0.06 0.04 -0.07 0.03 0.01 -0.03 -0.05 -0.03 0.03 25 1 -0.02 0.01 0.16 -0.02 0.12 0.18 0.00 0.09 0.12 26 1 0.28 -0.46 0.00 0.01 -0.18 0.00 -0.01 -0.08 0.01 27 6 -0.06 0.01 -0.11 -0.08 0.03 -0.06 -0.10 -0.03 0.06 28 6 0.02 -0.02 0.01 -0.01 -0.03 0.04 0.01 0.04 -0.01 29 6 0.00 0.02 0.05 -0.04 -0.01 0.01 -0.01 -0.02 -0.01 30 6 -0.03 -0.01 -0.07 -0.02 0.02 0.01 0.01 0.01 0.06 31 1 0.02 -0.09 -0.11 -0.24 -0.17 0.14 0.00 0.04 0.07 32 1 0.05 0.00 0.08 0.13 0.35 -0.05 -0.06 0.06 -0.07 33 8 0.04 -0.04 0.05 0.02 -0.01 0.00 0.01 -0.02 0.02 34 6 0.04 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 -0.01 35 8 0.00 0.02 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 36 6 -0.05 0.00 0.01 -0.02 -0.01 0.02 -0.01 0.00 0.00 37 1 -0.06 0.00 0.02 -0.08 0.01 0.00 0.00 0.00 0.00 38 1 -0.05 0.00 0.01 -0.09 0.02 0.01 -0.01 -0.01 0.01 39 1 -0.07 0.00 0.03 0.03 0.00 -0.02 -0.04 0.00 0.02 40 1 0.02 0.01 0.05 0.05 0.00 0.11 0.00 0.04 -0.03 41 1 -0.04 -0.03 -0.13 -0.10 0.12 -0.02 0.13 0.02 0.06 42 8 0.02 0.01 0.01 0.03 0.06 -0.01 -0.09 0.08 -0.06 43 1 -0.08 -0.01 -0.07 0.28 -0.01 -0.01 -0.19 -0.02 -0.16 44 1 0.06 -0.01 0.06 -0.03 -0.27 0.01 0.04 -0.06 0.01 45 1 -0.09 0.09 -0.05 0.18 -0.05 0.03 -0.03 -0.12 0.02 46 1 -0.02 -0.09 0.12 0.05 0.21 -0.21 -0.15 0.01 -0.11 47 8 0.00 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 0.10 48 1 0.01 0.00 0.00 -0.09 -0.01 -0.02 0.36 0.06 0.09 49 1 0.01 0.00 0.00 -0.07 0.00 -0.02 0.33 0.00 0.10 50 1 0.01 0.00 0.00 0.01 0.00 -0.01 -0.14 -0.01 0.06 61 62 63 A A A Frequencies -- 980.7106 993.5996 1003.1186 Red. masses -- 1.4154 2.9083 2.7559 Frc consts -- 0.8021 1.6916 1.6339 IR Inten -- 5.6166 15.2784 7.2871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 5 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.04 -0.02 0.02 6 6 0.00 -0.02 0.01 0.02 -0.04 0.02 0.03 -0.03 0.01 7 6 0.02 0.00 0.00 0.02 0.04 0.09 0.02 -0.01 0.03 8 6 -0.01 0.01 -0.01 -0.01 0.03 -0.06 -0.01 0.03 -0.02 9 6 0.00 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.02 -0.01 10 1 0.03 -0.02 0.01 0.09 -0.06 0.05 0.08 0.00 0.03 11 1 -0.01 0.01 -0.01 -0.04 0.11 0.07 -0.05 0.01 -0.01 12 6 0.00 0.02 0.00 0.03 -0.07 -0.13 -0.04 -0.05 -0.02 13 6 -0.02 -0.02 0.01 0.00 0.04 0.10 0.02 0.05 -0.01 14 6 0.03 0.02 0.01 -0.04 0.08 0.05 -0.03 0.01 0.03 15 6 0.00 -0.02 0.00 0.03 -0.07 0.02 0.00 -0.04 0.01 16 6 0.00 -0.01 0.00 0.13 -0.04 0.00 0.00 -0.03 -0.01 17 1 0.04 -0.01 -0.04 0.16 -0.22 0.11 0.02 0.01 -0.07 18 1 -0.01 0.01 0.05 0.01 -0.09 -0.16 0.00 0.01 0.07 19 6 0.00 0.01 -0.01 -0.14 0.02 -0.08 -0.01 0.02 -0.01 20 7 0.00 -0.01 0.00 -0.01 -0.03 0.05 0.01 0.00 0.00 21 6 0.01 0.01 0.00 0.04 0.04 -0.01 -0.01 -0.02 0.00 22 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.01 0.02 0.00 23 1 0.01 0.00 -0.01 0.04 0.04 -0.03 -0.05 -0.03 0.03 24 1 0.01 0.01 -0.01 0.06 0.06 -0.04 -0.02 0.01 0.01 25 1 -0.02 0.03 0.02 -0.27 0.04 -0.15 -0.02 0.03 0.03 26 1 -0.02 -0.03 -0.01 -0.15 0.01 -0.09 -0.01 -0.02 -0.01 27 6 -0.06 -0.04 0.00 -0.14 -0.06 0.01 0.10 0.16 -0.06 28 6 0.00 0.03 -0.01 -0.02 0.05 0.02 -0.14 -0.09 0.09 29 6 0.03 0.08 0.01 0.01 -0.05 -0.02 0.05 0.06 -0.09 30 6 -0.04 -0.10 0.00 0.02 0.01 -0.04 0.00 -0.02 0.01 31 1 0.31 0.62 -0.16 -0.05 -0.17 -0.02 -0.05 0.11 0.06 32 1 -0.24 -0.57 0.13 0.25 0.14 0.02 -0.06 -0.29 0.00 33 8 0.02 -0.02 0.02 0.01 -0.01 -0.01 0.03 0.05 -0.07 34 6 0.02 0.00 -0.01 0.03 0.00 0.00 0.06 -0.01 0.00 35 8 0.00 0.01 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.03 36 6 -0.02 0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.06 0.11 37 1 -0.03 0.00 0.01 -0.08 0.01 -0.01 -0.33 0.05 -0.07 38 1 -0.03 0.00 0.01 -0.10 0.03 0.01 -0.39 0.14 0.01 39 1 -0.02 0.00 0.01 0.07 0.00 -0.04 0.41 0.03 -0.22 40 1 -0.05 0.00 -0.10 -0.01 0.04 0.00 -0.11 -0.02 0.24 41 1 -0.04 -0.03 0.00 -0.10 0.00 0.03 0.08 0.23 -0.03 42 8 0.03 0.04 -0.01 0.04 0.09 -0.03 -0.07 -0.06 0.02 43 1 0.09 0.04 0.11 -0.10 0.08 0.01 -0.19 0.08 -0.01 44 1 0.00 -0.08 0.02 -0.02 -0.10 0.21 0.01 0.01 0.02 45 1 0.04 0.01 0.00 -0.30 0.26 -0.14 -0.11 0.00 -0.02 46 1 0.02 0.05 -0.05 0.15 -0.11 0.32 -0.05 -0.08 0.08 47 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 49 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 50 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 64 65 66 A A A Frequencies -- 1021.2661 1033.9029 1047.7726 Red. masses -- 2.2939 2.0268 2.3824 Frc consts -- 1.4096 1.2765 1.5410 IR Inten -- 4.8195 74.2906 18.7988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 -0.02 -0.16 0.00 0.01 0.04 2 6 0.02 0.00 0.00 -0.10 0.00 -0.02 0.02 -0.01 0.01 3 8 -0.01 0.00 0.00 0.10 0.01 0.01 -0.04 -0.01 -0.01 4 6 -0.01 -0.02 0.01 0.03 0.02 0.02 0.01 0.03 -0.02 5 6 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.02 0.03 -0.02 6 6 0.03 -0.03 0.02 -0.08 -0.03 -0.01 -0.03 0.07 -0.06 7 6 0.03 0.00 0.04 -0.03 0.02 0.00 -0.09 0.05 0.00 8 6 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.03 -0.06 0.03 9 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 10 1 0.10 -0.03 0.04 -0.07 0.05 -0.03 -0.18 0.07 -0.06 11 1 -0.07 0.00 0.00 -0.02 0.01 0.01 0.16 0.05 0.05 12 6 -0.03 -0.02 -0.05 0.05 -0.01 -0.01 0.09 -0.09 -0.01 13 6 0.01 0.02 0.05 -0.03 0.00 0.02 -0.08 0.10 0.03 14 6 -0.01 0.01 -0.01 0.02 0.04 0.02 0.06 -0.01 0.01 15 6 0.01 -0.04 -0.02 -0.04 0.01 -0.01 0.03 -0.02 -0.08 16 6 0.02 -0.02 0.04 0.01 -0.01 0.01 -0.05 -0.08 0.07 17 1 0.02 -0.02 0.03 0.05 -0.02 -0.03 0.02 0.11 -0.15 18 1 -0.06 0.03 0.10 -0.02 0.01 0.04 -0.03 0.06 0.36 19 6 0.00 0.01 -0.06 0.00 0.01 -0.03 0.03 0.06 -0.07 20 7 0.01 0.01 0.00 0.00 0.00 0.00 0.06 0.02 -0.04 21 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.07 0.03 22 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.02 -0.01 23 1 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.11 -0.09 0.04 24 1 0.00 0.01 -0.01 0.02 0.02 -0.02 -0.05 -0.01 0.02 25 1 -0.09 0.08 0.07 -0.04 0.04 0.04 0.01 0.16 0.26 26 1 -0.05 -0.14 -0.07 -0.03 -0.07 -0.04 -0.17 -0.22 -0.15 27 6 0.01 0.15 0.01 0.03 0.02 -0.02 0.01 -0.04 0.02 28 6 0.10 -0.09 0.01 0.01 -0.02 0.02 0.00 0.03 0.02 29 6 0.02 0.05 -0.05 0.01 0.01 -0.02 -0.01 -0.01 -0.01 30 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.02 31 1 -0.02 0.08 0.00 -0.04 0.04 0.00 -0.06 0.07 0.07 32 1 -0.21 -0.12 -0.10 0.03 -0.03 0.01 0.03 0.01 0.00 33 8 -0.02 0.01 -0.03 0.00 0.01 -0.01 -0.01 0.00 0.00 34 6 -0.10 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 -0.02 -0.04 0.08 0.00 -0.01 0.01 0.00 0.00 -0.01 36 6 0.03 0.06 -0.11 0.01 0.01 -0.01 0.00 -0.01 0.01 37 1 0.35 -0.05 0.06 0.04 -0.01 0.01 -0.04 0.01 -0.01 38 1 0.41 -0.13 -0.02 0.05 -0.01 0.00 -0.04 0.02 0.00 39 1 -0.35 -0.02 0.18 -0.03 0.00 0.02 0.07 0.00 -0.03 40 1 0.21 -0.09 0.09 0.04 -0.01 0.05 -0.01 0.02 0.00 41 1 -0.16 0.31 0.10 -0.08 0.03 0.01 -0.14 -0.03 0.04 42 8 -0.04 -0.02 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 43 1 -0.06 0.02 -0.05 0.10 0.03 0.07 0.25 -0.03 0.13 44 1 0.02 -0.07 0.11 -0.02 0.00 0.01 -0.17 0.30 0.01 45 1 -0.13 0.04 -0.04 0.00 0.07 -0.01 -0.16 0.08 -0.01 46 1 0.01 -0.02 0.07 0.11 0.02 0.06 0.21 -0.04 0.20 47 8 0.01 0.00 -0.01 -0.04 0.00 0.08 0.01 0.00 -0.02 48 1 -0.09 -0.02 -0.03 0.46 0.12 0.18 -0.07 -0.04 -0.05 49 1 -0.06 0.01 -0.03 0.41 -0.02 0.20 -0.12 0.00 -0.04 50 1 0.09 0.01 -0.02 -0.59 -0.02 0.13 0.15 -0.01 -0.03 67 68 69 A A A Frequencies -- 1054.6209 1067.2073 1073.8221 Red. masses -- 2.4254 2.2329 1.7537 Frc consts -- 1.5894 1.4984 1.1915 IR Inten -- 6.9030 15.0820 5.1785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.02 0.02 0.00 -0.16 0.02 2 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.18 -0.02 3 8 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 -0.02 0.01 4 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 5 6 0.02 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 6 6 0.03 -0.01 0.00 0.00 0.03 -0.04 0.00 0.01 0.00 7 6 0.02 0.00 0.03 -0.01 0.01 -0.05 0.00 0.00 0.00 8 6 0.00 0.01 -0.01 0.02 -0.03 0.04 0.00 -0.01 0.01 9 6 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 10 1 0.03 -0.01 0.02 -0.19 0.05 -0.07 -0.03 0.01 -0.01 11 1 -0.03 0.00 0.01 0.13 0.00 -0.01 0.01 0.00 0.00 12 6 -0.02 0.00 -0.03 0.02 0.06 0.04 0.00 0.01 0.00 13 6 -0.03 0.02 0.07 0.04 -0.10 -0.05 0.00 -0.01 0.01 14 6 -0.07 0.05 0.16 -0.07 0.06 0.07 -0.01 0.01 0.01 15 6 -0.08 0.03 0.00 -0.06 0.03 0.05 -0.01 0.01 -0.01 16 6 -0.06 0.00 -0.04 0.03 -0.10 -0.01 0.00 -0.01 0.00 17 1 0.04 0.04 -0.19 0.12 -0.02 -0.18 0.01 0.01 -0.02 18 1 0.01 0.04 0.07 0.12 -0.06 0.11 0.01 0.00 0.02 19 6 0.08 0.02 0.08 -0.06 0.06 -0.09 0.00 0.01 -0.01 20 7 0.01 -0.03 -0.10 0.01 0.01 0.07 0.00 0.00 0.00 21 6 -0.01 -0.05 -0.07 0.02 0.03 0.08 0.00 0.00 0.01 22 1 0.25 0.27 -0.05 -0.28 -0.27 0.02 -0.03 -0.02 0.00 23 1 -0.05 0.00 0.18 -0.06 -0.09 -0.17 -0.01 -0.01 -0.01 24 1 -0.23 -0.17 0.19 0.27 0.25 -0.22 0.02 0.02 -0.02 25 1 0.16 -0.03 0.05 -0.09 0.12 0.11 0.00 0.02 0.03 26 1 0.07 0.05 0.07 -0.14 -0.14 -0.11 -0.03 -0.03 -0.02 27 6 0.04 -0.07 -0.04 0.04 -0.01 -0.01 0.01 -0.01 0.00 28 6 -0.03 0.01 0.05 -0.06 0.00 0.04 0.02 0.00 0.00 29 6 0.04 -0.01 -0.02 0.02 -0.01 -0.03 0.00 0.00 0.00 30 6 -0.01 0.02 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.01 31 1 -0.07 -0.08 -0.10 -0.02 -0.04 -0.04 0.01 -0.01 -0.01 32 1 0.36 -0.15 0.18 0.18 -0.06 0.07 0.01 0.00 0.00 33 8 0.04 0.00 -0.02 0.06 0.00 -0.01 -0.02 0.00 0.00 34 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 35 8 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.00 -0.01 0.00 36 6 -0.01 0.03 -0.04 -0.01 0.02 -0.03 0.00 -0.03 -0.01 37 1 0.12 -0.02 0.02 0.08 -0.01 0.02 -0.13 0.02 0.06 38 1 0.12 -0.05 0.00 0.09 -0.04 0.00 0.09 0.05 -0.04 39 1 -0.16 -0.01 0.07 -0.13 -0.01 0.06 0.06 0.06 0.01 40 1 0.03 0.00 0.05 -0.02 -0.01 0.04 0.01 0.00 -0.01 41 1 0.20 -0.07 -0.06 0.11 -0.05 -0.04 0.01 0.00 0.01 42 8 -0.02 0.02 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 43 1 0.01 0.13 0.35 -0.14 0.11 0.09 -0.01 0.01 0.02 44 1 0.04 -0.12 0.07 0.11 -0.19 -0.09 0.01 -0.03 0.00 45 1 -0.06 0.02 -0.02 0.22 0.00 0.03 0.02 0.00 0.00 46 1 0.04 0.03 0.03 -0.08 0.02 -0.12 0.00 0.01 -0.01 47 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 48 1 -0.03 -0.01 -0.01 0.01 -0.03 -0.03 -0.59 0.16 0.10 49 1 -0.02 0.00 -0.01 -0.10 -0.01 -0.01 0.59 0.15 -0.13 50 1 0.04 0.00 -0.01 0.07 -0.03 -0.01 -0.04 0.32 -0.05 70 71 72 A A A Frequencies -- 1076.3685 1076.8814 1086.4544 Red. masses -- 1.9859 2.7885 2.8637 Frc consts -- 1.3556 1.9052 1.9916 IR Inten -- 29.7359 85.9472 38.6120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 6 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.04 7 6 -0.01 -0.01 0.00 -0.02 -0.02 0.01 0.00 0.04 0.02 8 6 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.02 -0.02 0.01 9 6 0.01 0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 10 1 0.05 0.00 0.02 0.11 -0.02 0.04 -0.16 0.05 -0.04 11 1 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.04 0.01 0.03 12 6 -0.01 -0.03 0.01 -0.01 -0.07 0.02 0.04 0.04 -0.06 13 6 -0.01 0.05 -0.04 -0.02 0.10 -0.10 -0.01 -0.07 0.17 14 6 0.04 -0.03 -0.01 0.08 -0.07 -0.01 0.00 0.03 -0.12 15 6 0.02 0.00 0.02 0.06 -0.01 0.05 -0.09 0.06 0.09 16 6 0.00 0.00 -0.01 0.01 0.00 -0.04 0.03 -0.03 -0.02 17 1 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.17 -0.09 -0.13 18 1 0.03 -0.02 -0.03 0.06 -0.03 -0.07 0.04 -0.02 0.02 19 6 -0.02 0.00 0.01 -0.03 0.00 0.03 0.02 0.03 -0.02 20 7 0.00 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 -0.05 21 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.04 22 1 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.13 0.09 0.01 23 1 -0.02 -0.01 0.00 -0.04 -0.02 0.02 0.12 0.10 0.04 24 1 0.01 0.02 -0.01 0.01 0.03 0.00 -0.14 -0.17 0.11 25 1 0.00 -0.01 -0.02 0.01 -0.04 -0.06 -0.04 0.06 0.03 26 1 0.00 0.04 0.01 0.03 0.11 0.05 -0.01 -0.08 -0.03 27 6 -0.02 0.01 -0.01 -0.04 0.01 -0.03 0.05 0.09 0.05 28 6 -0.08 0.00 0.01 -0.17 0.01 0.02 -0.13 -0.03 -0.11 29 6 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.02 0.00 0.08 30 6 0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.04 0.08 31 1 -0.03 0.01 0.04 -0.08 0.04 0.08 0.30 -0.12 -0.09 32 1 0.04 -0.01 0.05 0.09 -0.03 0.11 -0.17 0.18 -0.06 33 8 0.08 0.01 0.01 0.16 -0.04 -0.02 0.08 -0.01 0.03 34 6 -0.03 -0.15 -0.08 0.02 0.11 0.05 0.01 0.01 -0.01 35 8 0.00 0.03 0.02 -0.02 -0.03 0.01 0.00 0.01 -0.01 36 6 0.00 0.15 0.04 -0.06 -0.04 -0.12 -0.03 0.00 -0.01 37 1 0.58 -0.09 -0.26 -0.19 0.03 0.28 -0.01 0.00 0.03 38 1 -0.40 -0.22 0.16 0.55 0.03 -0.10 0.04 -0.01 0.00 39 1 -0.28 -0.26 -0.06 -0.28 0.16 0.27 -0.09 0.01 0.05 40 1 -0.05 -0.01 0.00 -0.09 0.00 0.03 -0.21 -0.04 -0.19 41 1 0.01 -0.03 -0.04 0.02 -0.05 -0.08 0.28 -0.09 -0.06 42 8 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 -0.04 0.01 43 1 0.02 -0.03 -0.02 0.04 -0.05 -0.03 0.09 -0.14 -0.29 44 1 -0.05 0.14 -0.05 -0.10 0.30 -0.13 -0.03 -0.14 0.25 45 1 -0.03 -0.01 0.01 -0.06 -0.03 0.02 -0.11 0.06 -0.05 46 1 -0.02 -0.05 0.03 -0.05 -0.11 0.06 0.18 0.13 0.05 47 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.14 0.04 0.03 0.01 0.01 0.01 -0.02 0.00 0.00 49 1 0.16 0.04 -0.03 0.02 0.00 0.01 0.01 0.00 0.00 50 1 -0.03 0.08 -0.01 -0.03 0.00 0.01 0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1096.1618 1118.1096 1133.4690 Red. masses -- 2.2600 3.9158 2.4136 Frc consts -- 1.6000 2.8843 1.8269 IR Inten -- 41.1914 57.8427 19.5360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 8 0.05 0.01 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 4 6 -0.04 -0.04 0.02 0.03 0.03 -0.01 0.00 0.00 0.00 5 6 0.00 -0.04 0.03 0.03 0.02 0.00 -0.04 0.02 -0.02 6 6 0.03 -0.04 0.02 0.00 -0.03 -0.04 -0.04 0.00 0.00 7 6 0.04 -0.04 0.03 -0.04 0.02 0.00 -0.03 -0.01 -0.02 8 6 -0.04 0.02 -0.02 0.02 0.01 0.00 0.00 0.01 -0.01 9 6 0.03 0.04 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 10 1 0.31 -0.07 0.11 -0.14 0.04 -0.04 0.03 -0.01 0.01 11 1 -0.29 -0.13 0.01 0.23 0.13 -0.04 0.04 0.03 -0.02 12 6 -0.06 0.00 0.00 0.02 -0.06 0.00 0.03 0.01 0.02 13 6 0.03 0.04 0.00 -0.03 0.09 -0.08 -0.02 -0.04 -0.02 14 6 -0.03 -0.05 0.02 0.10 -0.04 0.06 -0.09 0.03 0.06 15 6 0.01 0.11 0.03 -0.08 0.05 0.29 0.21 -0.07 0.00 16 6 0.00 -0.06 -0.02 0.04 -0.08 -0.13 -0.03 -0.06 -0.02 17 1 -0.02 0.09 -0.11 0.23 -0.11 -0.32 -0.22 0.21 0.00 18 1 0.33 -0.18 -0.06 0.09 -0.02 0.02 0.04 0.02 0.19 19 6 -0.04 0.06 -0.06 -0.03 0.05 0.03 0.01 0.06 0.05 20 7 0.10 0.07 -0.03 -0.06 -0.06 0.04 -0.04 -0.03 0.00 21 6 -0.05 -0.09 0.06 0.05 0.03 -0.04 0.05 -0.01 -0.03 22 1 -0.13 -0.07 0.01 0.10 0.15 -0.05 0.09 0.17 -0.08 23 1 -0.18 -0.16 0.02 -0.04 0.00 0.05 -0.15 -0.08 0.09 24 1 0.02 0.08 -0.05 -0.02 0.04 0.03 -0.02 0.09 0.01 25 1 0.17 0.07 0.21 -0.14 0.04 -0.12 0.02 0.06 0.06 26 1 -0.27 -0.03 -0.18 0.24 0.02 0.17 0.14 0.01 0.13 27 6 0.00 0.00 0.03 -0.04 0.08 -0.05 -0.05 0.11 0.04 28 6 0.03 -0.01 -0.08 0.16 -0.07 -0.06 -0.03 -0.02 -0.10 29 6 -0.01 -0.01 0.06 -0.01 0.04 0.07 0.00 -0.02 0.05 30 6 0.01 0.01 -0.03 -0.04 -0.02 -0.10 0.02 0.02 -0.04 31 1 0.15 -0.14 -0.13 0.00 0.00 -0.13 0.31 -0.26 -0.25 32 1 -0.02 0.03 0.04 -0.07 -0.02 0.06 -0.01 0.02 0.03 33 8 -0.03 0.00 0.03 -0.11 0.00 0.03 0.01 -0.01 0.02 34 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 35 8 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 36 6 0.00 -0.01 0.01 0.02 -0.01 0.02 -0.01 0.00 0.00 37 1 -0.05 0.01 0.00 -0.04 0.01 -0.03 -0.01 0.00 0.00 38 1 -0.04 0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 0.00 39 1 0.06 0.01 -0.02 0.12 0.00 -0.06 -0.01 0.00 0.00 40 1 -0.04 -0.04 -0.19 0.23 -0.06 -0.01 -0.12 -0.05 -0.24 41 1 0.13 -0.03 -0.01 0.10 -0.03 -0.12 -0.37 0.12 0.08 42 8 -0.03 0.05 -0.02 0.00 -0.04 0.01 0.02 -0.03 0.01 43 1 0.11 -0.03 0.17 0.10 -0.07 0.00 -0.15 0.14 0.18 44 1 -0.08 0.15 0.07 -0.06 0.30 -0.18 0.07 -0.17 -0.06 45 1 -0.03 -0.05 0.00 -0.07 0.03 0.00 0.12 0.06 0.00 46 1 -0.14 -0.06 -0.01 -0.01 -0.10 0.08 0.08 0.07 -0.03 47 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.06 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 49 1 0.00 -0.01 0.02 -0.02 0.00 -0.02 0.01 0.00 0.01 50 1 -0.06 -0.02 0.01 0.06 0.00 -0.01 -0.03 0.00 0.01 76 77 78 A A A Frequencies -- 1153.4464 1166.6893 1170.0454 Red. masses -- 1.8115 1.9652 1.4570 Frc consts -- 1.4200 1.5760 1.1752 IR Inten -- 14.3045 6.5176 8.2978 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 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.02 0.03 -0.02 0.00 0.01 -0.01 5 6 -0.02 0.01 -0.01 0.01 0.03 -0.02 -0.01 0.01 -0.01 6 6 -0.02 -0.01 0.00 -0.02 -0.08 0.06 -0.01 -0.03 0.02 7 6 -0.01 0.01 -0.01 0.07 -0.01 0.02 0.01 -0.01 0.00 8 6 0.02 0.01 0.00 0.06 0.05 -0.02 0.01 0.02 -0.01 9 6 -0.02 -0.02 0.00 -0.08 -0.05 0.01 -0.02 -0.01 0.00 10 1 -0.17 0.04 -0.06 -0.40 0.08 -0.14 -0.10 0.01 -0.03 11 1 0.20 0.11 -0.03 0.47 0.29 -0.09 0.15 0.10 -0.03 12 6 0.02 0.02 0.01 -0.04 -0.02 0.01 -0.01 0.00 0.01 13 6 -0.03 -0.06 0.03 -0.02 0.04 -0.02 0.00 0.01 -0.01 14 6 -0.02 0.01 -0.04 0.04 0.01 0.04 -0.02 0.01 0.03 15 6 0.08 0.00 0.11 -0.06 -0.06 -0.06 0.04 -0.02 0.02 16 6 0.01 0.00 -0.07 0.01 0.09 0.02 -0.01 0.00 -0.02 17 1 -0.23 0.16 0.09 0.08 -0.12 0.08 -0.03 0.03 -0.02 18 1 0.31 -0.17 -0.24 -0.04 -0.02 -0.21 0.05 -0.02 -0.03 19 6 -0.03 0.03 0.03 -0.01 -0.07 0.00 -0.01 0.01 0.01 20 7 0.07 0.06 -0.04 0.03 0.06 -0.02 0.10 -0.04 -0.01 21 6 -0.02 -0.07 0.00 0.01 -0.05 0.04 -0.12 0.06 0.00 22 1 0.04 0.10 -0.04 -0.07 0.06 -0.06 -0.07 -0.41 0.23 23 1 -0.14 -0.10 0.10 -0.21 -0.16 0.04 0.51 0.32 -0.19 24 1 -0.09 0.01 0.04 0.06 0.17 -0.06 -0.06 -0.44 0.08 25 1 0.24 -0.03 0.10 0.10 -0.11 -0.03 0.06 0.00 0.03 26 1 -0.11 0.12 -0.03 -0.20 0.10 -0.12 -0.06 0.05 -0.03 27 6 -0.05 -0.03 -0.05 0.03 0.05 0.02 -0.01 0.02 0.00 28 6 0.03 0.01 0.08 -0.01 -0.01 -0.06 0.00 0.00 -0.01 29 6 0.02 0.02 -0.05 -0.01 -0.01 0.05 0.00 0.00 0.00 30 6 -0.02 -0.01 0.02 0.01 0.00 -0.02 0.00 0.01 -0.02 31 1 -0.14 0.10 0.10 0.06 -0.03 -0.06 0.03 -0.04 -0.04 32 1 -0.03 -0.02 -0.06 0.06 0.00 0.08 0.05 -0.03 0.04 33 8 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.17 0.06 0.27 -0.11 -0.05 -0.21 0.00 -0.01 -0.03 41 1 -0.09 -0.07 -0.06 -0.05 0.07 0.04 -0.09 0.03 0.01 42 8 0.02 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 43 1 -0.20 -0.06 -0.31 0.07 0.06 0.14 0.01 0.06 0.12 44 1 -0.13 -0.13 0.20 0.00 -0.10 0.05 -0.06 0.08 0.01 45 1 0.08 0.04 0.00 -0.04 -0.04 0.01 0.04 0.01 0.00 46 1 0.11 0.11 -0.03 -0.05 -0.02 -0.01 -0.09 -0.07 0.01 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1184.9060 1203.3864 1215.8690 Red. masses -- 1.5582 2.1250 1.1670 Frc consts -- 1.2890 1.8131 1.0165 IR Inten -- 19.6272 88.5540 10.1388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.03 0.01 0.03 0.01 0.00 0.01 3 8 -0.05 -0.01 -0.01 -0.09 -0.01 -0.02 0.00 0.00 0.00 4 6 0.06 0.02 0.00 0.13 0.07 -0.03 0.00 0.00 0.00 5 6 0.01 0.05 -0.03 -0.02 0.12 -0.06 -0.01 0.01 0.00 6 6 -0.01 0.03 -0.02 -0.03 -0.06 0.03 0.00 0.00 0.00 7 6 -0.08 -0.02 0.02 -0.02 -0.04 -0.03 0.04 0.00 -0.01 8 6 -0.06 0.00 -0.02 -0.07 0.03 -0.03 0.00 0.00 0.01 9 6 0.06 0.00 0.01 0.05 -0.05 0.04 -0.01 -0.01 0.00 10 1 0.36 -0.10 0.15 0.37 -0.17 0.18 -0.02 0.00 0.00 11 1 -0.15 -0.04 0.00 -0.16 -0.03 -0.03 -0.08 -0.06 0.01 12 6 0.02 -0.04 0.02 0.03 0.05 0.00 0.00 0.01 0.00 13 6 -0.03 0.02 -0.01 0.02 -0.04 0.02 0.00 -0.02 0.00 14 6 0.05 -0.02 0.04 -0.03 0.05 -0.02 0.00 0.01 -0.02 15 6 -0.04 -0.03 0.00 -0.02 -0.03 0.02 0.00 0.01 -0.01 16 6 0.00 0.04 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 17 1 0.07 -0.07 -0.01 0.09 -0.08 -0.02 -0.07 0.05 0.05 18 1 0.01 -0.02 -0.13 -0.09 0.05 -0.01 0.01 -0.01 0.03 19 6 0.00 -0.03 0.02 -0.03 -0.04 -0.01 -0.01 0.01 -0.02 20 7 0.03 0.01 -0.03 0.03 0.05 0.01 0.01 0.01 0.03 21 6 -0.02 0.01 0.03 -0.01 -0.04 -0.01 0.00 -0.01 -0.03 22 1 -0.10 -0.14 0.04 0.07 0.12 -0.04 0.09 0.09 -0.02 23 1 0.04 0.00 -0.07 -0.06 -0.03 0.08 0.00 0.02 0.07 24 1 0.06 0.01 -0.05 -0.07 -0.01 0.05 -0.09 -0.06 0.06 25 1 0.11 -0.06 0.02 -0.05 -0.05 -0.08 -0.08 0.04 -0.02 26 1 -0.16 0.08 -0.08 -0.02 0.03 -0.02 0.08 -0.05 0.04 27 6 0.01 0.03 0.00 0.02 -0.01 0.00 0.03 0.02 0.00 28 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.02 -0.01 -0.05 29 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.01 -0.02 0.02 30 6 -0.01 0.00 -0.02 0.01 -0.01 0.01 -0.02 0.00 0.02 31 1 -0.07 0.07 0.02 0.07 -0.06 -0.04 -0.36 0.26 0.25 32 1 0.14 -0.05 0.12 -0.12 0.06 -0.10 0.48 -0.15 0.30 33 8 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 34 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 38 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 39 1 0.02 0.00 -0.01 0.03 0.00 -0.02 0.00 0.00 0.00 40 1 -0.02 -0.05 -0.15 0.03 0.03 0.09 -0.08 -0.11 -0.33 41 1 -0.05 -0.02 -0.01 -0.17 -0.08 -0.01 -0.13 0.09 0.05 42 8 0.01 -0.03 0.01 0.02 -0.05 0.02 0.00 -0.01 0.00 43 1 -0.32 0.05 -0.18 0.37 -0.04 0.19 -0.10 -0.03 -0.18 44 1 0.12 -0.29 0.01 -0.18 0.23 0.09 -0.11 0.03 0.12 45 1 -0.05 -0.01 0.02 0.27 0.16 -0.03 0.13 0.09 -0.02 46 1 0.45 0.35 -0.03 -0.30 -0.24 0.01 -0.18 -0.14 0.01 47 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 -0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 49 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 50 1 0.02 0.00 0.00 -0.05 0.00 0.02 -0.03 0.00 0.01 82 83 84 A A A Frequencies -- 1228.5804 1240.8028 1243.2740 Red. masses -- 2.2644 2.1010 2.4184 Frc consts -- 2.0138 1.9058 2.2025 IR Inten -- 210.1871 54.5969 101.1158 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.02 0.00 0.03 -0.05 -0.01 -0.07 2 6 -0.11 -0.01 -0.09 -0.09 -0.01 -0.07 0.20 0.02 0.14 3 8 0.06 0.01 0.03 0.02 0.00 0.03 -0.05 0.00 -0.06 4 6 -0.05 -0.04 0.02 0.01 0.02 -0.01 -0.02 -0.03 0.01 5 6 0.04 -0.06 0.04 0.03 0.04 -0.01 -0.01 -0.02 0.01 6 6 0.01 0.09 -0.04 -0.03 -0.07 0.03 0.01 0.05 -0.03 7 6 -0.09 -0.03 -0.05 -0.07 -0.11 0.06 0.03 -0.01 0.01 8 6 0.00 -0.02 0.02 -0.01 0.06 -0.04 0.03 0.00 0.01 9 6 0.02 0.05 -0.02 -0.01 0.00 0.00 -0.02 0.02 -0.02 10 1 0.01 0.05 -0.04 0.18 -0.07 0.08 -0.08 0.05 -0.04 11 1 0.03 -0.01 0.00 0.42 0.32 -0.12 0.01 -0.02 0.01 12 6 0.03 0.00 0.04 -0.03 -0.02 0.01 -0.03 -0.04 0.04 13 6 -0.02 -0.02 -0.02 0.06 0.01 -0.03 0.00 0.04 -0.07 14 6 0.02 0.03 0.04 0.00 -0.05 -0.03 0.06 -0.05 0.04 15 6 0.00 -0.08 0.01 -0.05 0.09 -0.06 -0.03 0.03 -0.03 16 6 0.02 0.03 -0.02 0.01 -0.05 0.04 0.01 -0.03 0.02 17 1 0.20 -0.18 -0.07 -0.18 0.15 0.11 0.01 0.00 0.01 18 1 -0.27 0.16 0.07 0.16 -0.11 0.01 -0.07 0.03 0.08 19 6 -0.05 -0.08 -0.01 -0.01 0.05 -0.06 -0.03 -0.01 -0.05 20 7 0.07 0.09 0.04 -0.02 -0.01 0.07 0.04 0.05 0.08 21 6 -0.03 -0.05 -0.02 0.00 0.00 -0.05 -0.03 -0.03 -0.06 22 1 0.10 0.09 -0.01 0.14 0.09 0.00 0.16 0.09 0.01 23 1 -0.02 0.01 0.11 0.05 0.06 0.09 0.04 0.06 0.14 24 1 -0.13 -0.09 0.09 -0.11 -0.10 0.08 -0.18 -0.16 0.13 25 1 -0.10 -0.10 -0.15 -0.14 0.12 0.03 -0.16 0.03 -0.07 26 1 -0.11 0.11 -0.06 0.25 -0.15 0.11 0.10 -0.05 0.04 27 6 -0.03 0.04 0.01 0.04 -0.05 0.00 0.00 -0.03 0.01 28 6 0.00 -0.01 -0.02 0.00 0.01 0.03 -0.01 0.01 0.02 29 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.02 0.01 0.00 30 6 0.00 0.00 -0.02 0.01 0.01 0.01 0.02 0.00 -0.02 31 1 0.08 -0.06 -0.07 -0.01 0.01 0.02 0.15 -0.10 -0.11 32 1 -0.04 0.01 -0.01 -0.08 0.03 -0.05 -0.23 0.07 -0.12 33 8 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 34 6 0.02 -0.01 0.01 0.01 0.00 0.00 -0.03 0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 37 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 38 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 39 1 -0.04 0.00 0.02 -0.02 0.00 0.01 0.05 0.00 -0.03 40 1 -0.02 0.01 0.03 -0.09 0.00 -0.06 0.03 0.01 0.05 41 1 0.20 0.09 0.00 -0.05 -0.02 0.03 0.02 -0.05 -0.01 42 8 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 43 1 -0.03 0.07 0.06 -0.01 0.05 0.10 -0.29 0.12 0.00 44 1 -0.19 -0.06 0.23 0.04 -0.09 0.07 -0.07 -0.31 0.25 45 1 0.46 0.32 -0.03 0.16 0.14 -0.02 0.18 0.12 0.00 46 1 -0.05 -0.05 -0.02 0.23 0.23 -0.07 0.09 0.09 -0.04 47 8 0.02 0.00 0.01 0.01 0.00 0.00 -0.03 0.00 -0.01 48 1 0.00 -0.06 -0.05 0.00 -0.05 -0.04 -0.01 0.10 0.09 49 1 0.01 0.04 -0.08 0.01 0.04 -0.06 -0.03 -0.08 0.13 50 1 0.23 0.01 -0.06 0.19 0.01 -0.05 -0.40 -0.02 0.10 85 86 87 A A A Frequencies -- 1256.9200 1275.0002 1277.2237 Red. masses -- 2.0728 1.8473 2.2272 Frc consts -- 1.9294 1.7693 2.1406 IR Inten -- 45.7290 73.3748 390.5713 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.12 -0.01 -0.08 0.01 0.00 0.00 0.04 0.00 0.03 3 8 0.00 0.00 0.03 0.04 0.00 0.01 -0.03 0.00 -0.02 4 6 0.09 0.02 0.01 -0.08 0.05 -0.04 0.03 -0.02 0.02 5 6 -0.06 0.03 -0.03 -0.04 0.03 -0.02 0.04 -0.02 0.01 6 6 -0.02 0.00 -0.01 0.03 -0.01 -0.01 -0.01 0.01 0.00 7 6 0.14 0.09 -0.02 0.04 0.04 0.02 -0.04 -0.03 -0.01 8 6 -0.01 -0.01 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 9 6 0.01 -0.05 0.04 -0.02 -0.04 0.02 0.01 0.02 -0.01 10 1 -0.24 0.04 -0.08 0.14 -0.10 0.10 -0.02 0.04 -0.03 11 1 -0.46 -0.28 0.08 0.07 0.01 0.02 0.00 0.01 -0.02 12 6 -0.03 -0.02 0.01 -0.02 0.01 0.00 0.02 0.00 -0.01 13 6 -0.04 0.04 -0.05 0.04 -0.06 -0.05 -0.03 0.03 0.04 14 6 0.07 -0.03 0.05 -0.03 -0.02 -0.04 0.03 0.02 0.04 15 6 -0.04 0.01 0.00 0.04 0.04 0.06 -0.04 -0.02 0.00 16 6 0.01 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.01 17 1 -0.09 0.06 0.06 0.23 -0.14 -0.19 -0.12 0.08 0.09 18 1 0.09 -0.06 -0.05 -0.25 0.17 0.19 0.13 -0.09 -0.12 19 6 -0.01 0.02 -0.02 -0.03 -0.04 0.00 0.02 0.02 0.01 20 7 0.02 0.01 0.04 0.03 0.05 0.01 -0.02 -0.04 -0.02 21 6 -0.01 -0.01 -0.03 -0.01 -0.02 0.00 0.01 0.01 0.01 22 1 0.08 0.04 0.01 0.01 0.00 0.00 -0.03 -0.01 0.00 23 1 0.02 0.04 0.07 -0.03 -0.01 0.03 0.01 0.00 -0.04 24 1 -0.09 -0.08 0.06 -0.04 -0.03 0.03 0.04 0.03 -0.03 25 1 -0.02 0.04 0.03 -0.12 -0.05 -0.13 0.11 0.01 0.08 26 1 0.07 -0.04 0.03 0.03 0.06 0.03 -0.04 -0.02 -0.02 27 6 0.04 -0.03 -0.01 0.03 -0.02 -0.02 0.02 -0.03 -0.03 28 6 -0.01 0.01 0.03 0.02 0.00 0.02 0.03 0.00 0.04 29 6 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 30 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 -0.02 -0.01 31 1 0.17 -0.09 -0.13 -0.04 0.01 0.04 0.14 -0.04 -0.09 32 1 -0.22 0.08 -0.12 0.02 -0.02 0.00 -0.12 0.07 -0.09 33 8 0.00 0.01 -0.01 -0.04 0.03 -0.03 -0.07 0.06 -0.06 34 6 0.01 0.00 0.00 0.12 -0.05 0.04 0.21 -0.08 0.07 35 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.01 36 6 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.05 0.03 -0.04 37 1 0.00 0.00 0.01 -0.01 0.01 0.09 -0.02 0.02 0.16 38 1 0.00 -0.01 0.00 -0.02 -0.07 0.02 -0.03 -0.13 0.03 39 1 -0.01 0.00 0.01 -0.18 -0.01 0.10 -0.32 -0.02 0.18 40 1 -0.09 0.02 -0.01 -0.23 0.03 -0.06 -0.49 0.06 -0.15 41 1 -0.26 -0.02 0.03 -0.25 0.01 0.03 -0.06 0.22 0.10 42 8 0.02 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 43 1 -0.24 0.06 -0.10 -0.01 0.10 0.18 0.00 -0.13 -0.22 44 1 -0.02 -0.24 0.11 -0.15 0.07 0.10 0.07 0.03 -0.09 45 1 -0.12 -0.11 0.03 -0.34 -0.31 0.07 0.22 0.20 -0.05 46 1 -0.11 -0.10 0.03 0.23 0.25 -0.06 -0.15 -0.17 0.05 47 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 0.01 -0.06 -0.05 0.00 0.00 0.00 -0.01 0.02 0.02 49 1 0.03 0.05 -0.08 -0.01 0.00 0.01 -0.01 -0.02 0.03 50 1 0.24 0.01 -0.06 -0.02 0.00 0.00 -0.08 -0.01 0.02 88 89 90 A A A Frequencies -- 1281.6447 1299.9539 1305.7908 Red. masses -- 1.9565 1.9362 1.6912 Frc consts -- 1.8935 1.9278 1.6990 IR Inten -- 145.8822 4.1418 72.2656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 3 8 -0.08 0.00 -0.03 0.03 -0.01 0.01 0.01 0.00 0.00 4 6 0.16 -0.08 0.08 -0.08 0.08 -0.06 -0.03 0.00 -0.01 5 6 0.03 -0.05 0.03 0.00 0.01 -0.01 0.04 -0.03 0.02 6 6 -0.05 -0.02 0.01 0.02 0.03 0.00 0.03 0.02 -0.01 7 6 -0.04 0.00 0.01 0.00 0.07 -0.04 -0.04 0.01 0.00 8 6 -0.02 0.04 -0.03 -0.01 -0.06 0.03 0.00 -0.02 0.01 9 6 0.05 0.05 -0.02 -0.01 -0.04 0.02 0.00 0.01 -0.01 10 1 -0.40 0.24 -0.22 0.25 -0.15 0.14 0.07 -0.02 0.03 11 1 -0.24 -0.08 -0.01 0.03 -0.04 0.05 0.05 0.01 0.01 12 6 0.01 0.01 0.01 0.03 0.02 0.01 0.02 0.02 0.00 13 6 0.04 -0.05 -0.04 -0.02 -0.02 -0.04 0.01 -0.04 -0.03 14 6 -0.04 0.01 -0.05 0.02 0.03 0.00 0.00 0.06 0.06 15 6 0.00 -0.03 0.00 -0.08 -0.12 -0.04 -0.06 -0.05 0.03 16 6 0.03 -0.01 0.00 0.03 0.01 0.01 0.04 -0.01 -0.03 17 1 -0.12 0.06 0.12 -0.31 0.16 0.29 -0.17 0.09 0.14 18 1 0.00 0.00 0.00 0.24 -0.17 -0.20 -0.01 0.00 -0.04 19 6 -0.03 0.01 -0.01 -0.02 0.04 -0.03 -0.04 0.01 0.01 20 7 0.02 0.03 0.02 0.01 0.01 0.05 0.04 0.02 0.01 21 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.01 -0.02 0.00 22 1 0.03 0.02 0.00 0.08 0.05 0.00 0.01 0.02 0.00 23 1 -0.01 0.00 0.04 0.02 0.03 0.07 0.00 0.00 0.02 24 1 -0.05 -0.04 0.03 -0.08 -0.05 0.05 -0.03 -0.02 0.02 25 1 -0.04 0.00 -0.04 0.06 0.05 0.09 0.03 -0.02 -0.02 26 1 0.12 0.01 0.08 0.08 -0.04 0.04 0.12 0.04 0.09 27 6 -0.04 0.02 0.01 -0.06 0.06 0.03 0.05 -0.04 -0.05 28 6 0.01 -0.01 -0.01 0.00 -0.02 -0.03 0.01 0.03 0.06 29 6 0.01 0.00 0.00 0.01 0.01 0.02 -0.03 -0.02 -0.02 30 6 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 31 1 -0.09 0.03 0.07 -0.07 0.02 0.03 0.17 -0.04 -0.11 32 1 0.08 -0.04 0.05 -0.01 -0.01 0.01 -0.03 0.07 -0.06 33 8 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.04 -0.01 0.01 34 6 0.04 -0.01 0.01 0.05 -0.02 0.01 -0.10 0.03 -0.03 35 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 36 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 37 1 -0.01 0.00 0.03 -0.01 0.01 0.04 0.03 -0.02 -0.08 38 1 -0.01 -0.02 0.01 -0.02 -0.03 0.01 0.05 0.06 -0.02 39 1 -0.06 0.00 0.03 -0.07 -0.01 0.04 0.14 0.01 -0.08 40 1 -0.02 0.01 0.01 0.04 0.03 0.11 -0.22 -0.10 -0.36 41 1 0.24 0.07 -0.01 0.48 -0.07 -0.10 -0.20 0.44 0.20 42 8 0.00 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.02 0.00 43 1 0.24 0.09 0.33 0.14 0.09 0.21 0.22 -0.23 -0.20 44 1 -0.07 0.09 0.01 0.01 -0.05 -0.05 -0.04 0.18 -0.12 45 1 -0.24 -0.23 0.06 -0.17 -0.17 0.05 -0.20 -0.19 0.04 46 1 0.25 0.25 -0.07 -0.01 -0.01 -0.01 0.08 0.09 -0.03 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 49 1 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 50 1 0.02 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 91 92 93 A A A Frequencies -- 1328.6514 1341.2941 1354.7480 Red. masses -- 1.5042 1.5319 1.4856 Frc consts -- 1.5645 1.6238 1.6065 IR Inten -- 9.0457 1.9704 9.2332 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.02 0.01 6 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 7 6 -0.01 -0.01 0.01 0.02 -0.01 0.01 -0.03 -0.01 0.00 8 6 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 10 1 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.04 0.00 0.01 11 1 0.03 0.03 -0.01 0.00 0.00 0.00 0.06 0.04 -0.01 12 6 0.01 0.01 0.00 -0.02 -0.02 0.01 0.04 0.05 -0.01 13 6 0.00 -0.01 -0.05 0.01 0.05 -0.01 0.00 -0.09 0.01 14 6 -0.03 0.04 0.06 -0.02 0.03 0.04 0.08 0.02 0.06 15 6 0.04 0.01 -0.02 -0.04 0.01 -0.03 -0.01 -0.01 -0.04 16 6 -0.05 0.02 0.02 0.06 -0.05 -0.02 -0.04 0.02 0.05 17 1 0.18 -0.09 -0.16 -0.22 0.13 0.17 0.12 -0.07 -0.07 18 1 0.07 -0.05 -0.07 -0.17 0.11 0.15 0.17 -0.12 -0.11 19 6 0.03 -0.01 -0.04 -0.05 0.00 0.03 0.00 0.01 -0.02 20 7 0.00 0.02 0.12 0.05 0.01 -0.08 -0.01 0.00 -0.03 21 6 -0.01 -0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 0.00 22 1 0.15 0.12 -0.01 -0.11 -0.06 0.01 -0.02 -0.02 0.00 23 1 0.05 0.08 0.15 -0.02 -0.05 -0.10 -0.03 -0.02 -0.02 24 1 -0.15 -0.07 0.10 0.08 0.03 -0.06 0.02 0.01 -0.01 25 1 0.05 0.03 0.11 -0.17 -0.02 -0.17 -0.04 0.02 -0.02 26 1 -0.28 -0.03 -0.20 0.31 0.06 0.23 0.22 -0.08 0.11 27 6 0.01 -0.01 0.02 0.03 -0.01 0.04 0.02 -0.02 0.02 28 6 -0.02 -0.01 -0.05 -0.04 -0.01 -0.08 -0.03 0.00 -0.06 29 6 0.00 0.01 -0.02 0.00 0.02 -0.01 -0.01 0.02 0.01 30 6 -0.02 -0.01 0.02 -0.02 -0.01 0.02 0.00 0.00 -0.01 31 1 0.11 -0.06 -0.07 0.11 -0.06 -0.07 0.10 -0.06 -0.07 32 1 0.16 -0.05 0.09 0.15 -0.06 0.10 0.02 -0.02 0.04 33 8 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 34 6 0.03 -0.01 0.01 0.05 -0.01 0.01 0.02 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 1 -0.02 0.01 0.03 -0.03 0.02 0.04 -0.02 0.01 0.02 38 1 -0.02 -0.02 0.00 -0.04 -0.03 0.01 -0.02 -0.01 0.00 39 1 -0.04 0.00 0.03 -0.07 -0.01 0.04 -0.03 0.00 0.02 40 1 0.21 0.05 0.23 0.31 0.07 0.33 0.20 0.07 0.23 41 1 -0.10 -0.02 0.03 -0.14 -0.08 0.03 -0.12 0.07 0.08 42 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 43 1 0.19 -0.35 -0.37 0.25 -0.29 -0.23 -0.43 0.21 -0.10 44 1 0.21 -0.02 -0.29 0.02 -0.14 0.10 -0.39 0.43 0.15 45 1 -0.15 -0.13 0.03 0.05 0.02 0.00 -0.14 -0.14 0.02 46 1 0.02 0.03 -0.02 0.04 0.04 0.00 -0.06 -0.05 0.02 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1368.0282 1372.8580 1375.3970 Red. masses -- 1.3721 1.4070 1.6743 Frc consts -- 1.5129 1.5624 1.8662 IR Inten -- 5.4416 0.7039 16.7024 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.03 0.02 -0.01 5 6 0.02 0.00 0.00 0.01 -0.01 0.01 0.02 -0.03 0.02 6 6 0.02 0.02 -0.01 0.01 0.00 0.00 -0.02 -0.06 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 8 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 10 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.07 0.00 0.01 11 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.16 0.12 -0.03 12 6 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.12 0.08 -0.01 13 6 0.01 -0.03 0.02 -0.01 -0.02 0.03 -0.06 0.02 -0.01 14 6 0.01 0.00 -0.01 0.04 -0.03 -0.05 0.02 -0.02 0.01 15 6 -0.05 -0.03 0.03 -0.05 0.00 0.03 0.02 0.08 -0.03 16 6 0.04 -0.01 -0.03 0.07 -0.02 -0.05 0.05 -0.05 -0.04 17 1 -0.14 0.08 0.11 -0.22 0.14 0.15 -0.16 0.14 0.05 18 1 -0.09 0.06 0.02 -0.21 0.13 0.08 -0.27 0.16 0.19 19 6 0.00 0.01 0.00 0.02 0.00 0.02 0.01 -0.01 0.03 20 7 -0.01 0.00 0.02 -0.03 -0.01 0.03 0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.00 22 1 0.03 0.01 0.00 0.04 0.00 0.00 -0.01 -0.02 0.00 23 1 0.00 0.01 0.03 -0.01 0.02 0.05 -0.03 -0.01 0.03 24 1 -0.02 -0.01 0.02 -0.03 -0.01 0.03 -0.03 -0.02 0.03 25 1 0.14 -0.02 0.08 0.16 -0.02 0.10 -0.17 0.01 -0.10 26 1 -0.17 0.03 -0.09 -0.34 0.06 -0.18 -0.19 0.10 -0.09 27 6 0.04 -0.01 0.04 0.05 -0.03 -0.02 -0.03 -0.01 0.01 28 6 0.02 -0.06 -0.08 -0.06 0.05 -0.01 0.02 -0.01 -0.01 29 6 0.02 0.00 0.04 -0.02 0.01 -0.02 0.01 0.00 0.02 30 6 0.00 0.00 -0.03 0.02 0.01 0.02 0.00 0.00 -0.02 31 1 -0.15 0.06 0.07 0.10 -0.06 -0.03 -0.06 0.03 0.02 32 1 -0.04 0.00 0.01 0.03 -0.02 0.03 -0.05 0.01 -0.02 33 8 0.03 0.02 0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 34 6 -0.04 0.01 -0.01 0.04 -0.01 0.01 -0.01 0.00 0.00 35 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 37 1 0.05 -0.02 -0.04 -0.06 0.03 0.05 0.02 -0.01 -0.02 38 1 0.06 0.03 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 39 1 0.07 0.02 -0.05 -0.08 -0.02 0.05 0.03 0.01 -0.02 40 1 -0.45 0.34 0.44 0.55 -0.18 -0.09 -0.17 0.08 0.07 41 1 -0.41 -0.20 0.01 -0.15 0.21 0.11 0.17 0.03 0.00 42 8 0.00 0.02 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 43 1 -0.02 0.10 0.12 -0.13 0.23 0.22 -0.21 0.04 -0.11 44 1 0.04 0.16 -0.14 0.05 0.10 -0.12 0.07 -0.30 0.03 45 1 0.04 0.06 -0.02 0.03 0.06 -0.02 -0.30 -0.31 0.08 46 1 0.05 0.06 -0.02 0.00 0.00 0.00 -0.29 -0.30 0.09 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 50 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 97 98 99 A A A Frequencies -- 1376.6647 1389.2435 1400.8524 Red. masses -- 1.7446 1.9452 2.0099 Frc consts -- 1.9480 2.2120 2.3238 IR Inten -- 3.6615 5.9084 2.5298 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 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 4 6 0.00 0.05 -0.03 0.02 0.08 -0.05 0.00 -0.02 0.01 5 6 -0.03 -0.06 0.03 -0.09 -0.05 0.01 0.06 0.09 -0.04 6 6 0.05 -0.02 0.02 0.04 -0.06 0.05 -0.12 0.02 -0.04 7 6 -0.03 0.05 -0.05 0.05 0.06 -0.03 0.03 -0.03 0.03 8 6 -0.08 -0.04 0.01 -0.08 -0.02 -0.01 0.13 0.04 0.00 9 6 0.08 -0.01 0.02 0.09 -0.04 0.04 -0.12 -0.01 -0.02 10 1 -0.04 0.04 -0.04 -0.14 0.05 -0.06 0.14 -0.12 0.11 11 1 0.10 0.08 -0.01 0.05 0.08 -0.02 -0.22 -0.18 0.04 12 6 0.03 0.00 0.02 -0.09 -0.06 0.00 -0.01 -0.01 0.00 13 6 0.00 0.07 -0.01 0.03 -0.05 0.02 0.00 0.00 0.00 14 6 -0.02 -0.04 -0.08 0.02 0.02 0.05 0.01 -0.02 -0.02 15 6 0.00 0.00 0.06 0.02 0.05 -0.05 0.03 0.02 0.01 16 6 -0.03 0.03 0.02 0.02 -0.03 -0.01 0.00 -0.01 -0.01 17 1 0.14 -0.10 -0.07 -0.10 0.11 0.02 -0.01 0.02 -0.01 18 1 0.17 -0.10 -0.12 -0.13 0.07 0.09 -0.01 0.01 0.01 19 6 0.00 0.01 -0.02 0.03 -0.01 0.02 0.02 0.00 0.01 20 7 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 23 1 0.01 0.00 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.01 24 1 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 25 1 0.09 -0.01 0.05 -0.18 0.03 -0.09 -0.09 0.02 -0.04 26 1 0.11 -0.06 0.05 -0.15 0.05 -0.08 -0.09 0.02 -0.05 27 6 0.02 -0.06 -0.03 -0.05 -0.01 -0.01 -0.05 -0.07 -0.02 28 6 0.00 -0.01 -0.06 0.02 -0.01 -0.02 0.02 -0.01 -0.05 29 6 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.02 0.01 -0.02 30 6 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.02 0.02 0.03 31 1 0.09 -0.06 -0.03 0.02 -0.01 -0.02 0.12 -0.07 -0.06 32 1 0.19 -0.09 0.12 0.00 0.00 0.01 0.16 -0.07 0.10 33 8 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 34 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 37 1 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.05 -0.02 -0.03 38 1 0.03 0.01 0.00 0.03 0.01 0.00 0.06 0.02 0.00 39 1 0.03 0.01 -0.02 0.03 0.01 -0.02 0.06 0.01 -0.04 40 1 -0.06 0.17 0.27 -0.13 0.09 0.10 -0.16 0.20 0.27 41 1 -0.13 0.49 0.25 0.40 0.29 0.07 0.38 0.58 0.23 42 8 -0.01 0.01 0.00 0.01 -0.02 0.02 0.02 -0.05 0.04 43 1 0.15 0.05 0.24 -0.16 -0.05 -0.22 -0.04 0.04 0.03 44 1 0.04 -0.38 0.23 -0.05 0.39 -0.16 0.00 0.02 0.00 45 1 0.05 0.04 0.01 0.21 0.25 -0.06 0.00 0.00 0.00 46 1 -0.03 -0.06 0.01 0.20 0.22 -0.08 0.02 0.01 0.01 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 49 1 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 50 1 -0.02 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 100 101 102 A A A Frequencies -- 1408.3229 1420.6515 1421.5041 Red. masses -- 1.2519 1.4696 1.3619 Frc consts -- 1.4630 1.7475 1.6214 IR Inten -- 6.5197 37.7212 11.4270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 7 6 0.01 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 0.02 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.03 0.01 -0.03 0.09 0.03 -0.08 0.00 0.00 0.00 14 6 0.00 0.01 0.03 -0.02 0.02 0.03 -0.02 0.01 0.01 15 6 0.02 0.03 -0.03 -0.01 -0.03 0.01 0.01 0.00 0.00 16 6 0.05 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 17 1 0.08 -0.03 -0.01 -0.13 0.09 0.04 0.02 -0.01 -0.02 18 1 -0.31 0.18 0.12 0.06 -0.03 -0.03 0.02 -0.01 -0.01 19 6 -0.08 0.02 -0.04 0.10 0.01 0.03 0.00 0.00 0.00 20 7 -0.04 -0.05 0.01 -0.08 -0.05 0.00 0.00 0.00 0.00 21 6 0.01 0.01 -0.01 0.04 0.04 -0.01 0.00 0.00 0.00 22 1 0.01 0.02 -0.01 -0.14 -0.11 -0.04 0.00 0.00 0.00 23 1 0.02 0.02 -0.01 -0.09 -0.04 -0.03 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.07 -0.07 0.11 0.00 0.00 0.00 25 1 0.73 -0.14 0.35 -0.17 0.09 0.00 -0.02 0.00 -0.01 26 1 0.11 -0.07 0.08 -0.38 0.05 -0.24 0.01 0.00 0.00 27 6 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 28 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 29 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.03 30 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.03 31 1 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.15 0.08 0.08 32 1 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.13 0.05 -0.07 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 -0.03 37 1 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.40 0.19 0.16 38 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.44 -0.11 -0.01 39 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.30 -0.13 0.23 40 1 -0.03 0.02 0.01 0.00 -0.01 -0.02 -0.04 0.04 0.04 41 1 0.17 0.04 0.00 -0.04 -0.05 -0.02 0.01 0.14 0.07 42 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.08 -0.12 0.18 -0.14 -0.06 0.02 -0.02 0.00 44 1 -0.17 0.01 0.22 -0.42 -0.02 0.59 0.02 -0.02 -0.01 45 1 0.02 -0.06 0.01 0.01 -0.09 0.02 0.00 0.01 0.00 46 1 0.01 0.00 0.04 0.06 0.04 0.03 0.00 0.00 -0.01 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.01 -0.01 0.00 0.06 -0.02 0.01 0.30 -0.11 0.04 49 1 0.01 0.01 0.00 0.05 0.03 0.00 0.30 0.14 0.01 50 1 0.01 0.00 -0.01 0.05 0.00 -0.03 0.25 -0.03 -0.14 103 104 105 A A A Frequencies -- 1423.0300 1431.7971 1481.1118 Red. masses -- 1.3471 1.6282 2.1699 Frc consts -- 1.6073 1.9667 2.8045 IR Inten -- 91.3195 7.0533 22.9001 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.05 5 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.14 -0.08 0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.10 -0.09 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.10 -0.07 8 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.06 -0.01 0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 0.00 10 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.10 -0.09 0.07 11 1 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.16 -0.15 0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.05 13 6 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 14 6 -0.01 0.01 0.01 0.05 -0.02 -0.03 -0.01 0.00 0.00 15 6 0.01 0.00 0.00 -0.02 0.00 -0.01 0.03 0.03 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 17 1 0.00 0.00 -0.01 -0.05 0.03 0.05 0.05 0.05 -0.07 18 1 0.01 0.00 0.00 -0.03 0.02 0.01 -0.08 0.00 -0.05 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 20 7 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.02 22 1 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.28 -0.24 -0.08 23 1 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.19 -0.08 0.04 24 1 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.22 -0.12 0.27 25 1 -0.02 0.01 0.00 0.03 0.00 0.02 0.10 -0.06 -0.10 26 1 -0.03 0.01 -0.02 -0.04 0.00 -0.02 0.02 -0.13 0.03 27 6 0.00 -0.01 0.00 -0.02 0.04 0.01 0.02 0.01 0.01 28 6 -0.01 0.00 -0.01 0.07 -0.04 0.06 0.00 0.00 0.01 29 6 0.02 -0.01 0.03 -0.07 0.01 -0.10 0.00 0.00 0.00 30 6 0.01 -0.01 -0.03 -0.07 0.05 0.10 0.00 0.00 0.00 31 1 -0.12 0.06 0.06 0.44 -0.24 -0.24 -0.01 0.00 0.01 32 1 -0.10 0.04 -0.05 0.43 -0.17 0.21 -0.01 0.01 -0.01 33 8 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 34 6 -0.03 0.01 -0.01 -0.05 0.02 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 36 6 0.07 0.00 -0.02 0.07 0.00 -0.02 0.00 0.00 0.00 37 1 -0.24 0.11 0.10 -0.21 0.10 0.07 0.00 0.00 -0.01 38 1 -0.27 -0.06 -0.01 -0.22 -0.05 -0.01 -0.01 0.02 -0.01 39 1 -0.18 -0.08 0.14 -0.15 -0.08 0.12 -0.01 0.00 0.01 40 1 -0.02 0.02 0.02 -0.25 0.03 -0.02 0.01 -0.03 -0.05 41 1 0.01 0.09 0.05 0.02 -0.32 -0.16 -0.11 -0.14 -0.05 42 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.04 -0.03 43 1 0.03 -0.03 -0.01 -0.06 0.06 0.01 0.02 -0.02 -0.02 44 1 -0.04 -0.02 0.06 -0.04 0.06 0.01 0.02 -0.03 0.01 45 1 -0.01 -0.01 0.00 0.02 -0.01 0.00 -0.18 0.41 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.08 -0.43 47 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.46 0.17 -0.06 -0.02 0.01 -0.01 -0.01 -0.01 -0.02 49 1 -0.46 -0.21 -0.02 -0.02 -0.01 0.00 0.02 0.00 0.02 50 1 -0.38 0.04 0.22 -0.02 0.00 0.01 0.00 -0.05 0.01 106 107 108 A A A Frequencies -- 1486.0503 1498.9356 1500.9659 Red. masses -- 1.3437 1.0501 1.0525 Frc consts -- 1.7483 1.3901 1.3971 IR Inten -- 14.7381 1.3056 17.2489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.01 0.00 0.03 2 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 -0.04 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.05 -0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.04 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 11 1 -0.07 -0.06 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 13 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.08 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.46 0.38 0.16 -0.01 0.00 0.00 -0.01 0.00 -0.01 23 1 0.27 0.10 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.40 0.12 -0.46 -0.01 0.00 0.01 -0.01 0.00 0.01 25 1 -0.08 0.06 0.11 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.07 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.02 0.00 0.00 0.02 -0.01 -0.01 35 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 36 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.02 -0.03 0.02 37 1 0.00 0.00 -0.01 -0.04 -0.01 -0.38 0.01 -0.04 -0.46 38 1 0.00 0.01 -0.01 0.05 0.35 -0.13 0.00 0.50 -0.20 39 1 -0.01 0.00 0.01 -0.20 -0.07 0.15 -0.23 0.01 0.26 40 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.04 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 42 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.11 -0.01 0.13 0.00 0.00 0.00 0.01 0.00 -0.01 45 1 -0.03 0.08 0.01 0.03 -0.03 0.00 0.06 -0.06 0.00 46 1 0.03 0.05 -0.10 0.01 0.00 0.05 0.03 0.00 0.08 47 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 48 1 -0.01 -0.01 -0.01 -0.14 0.34 0.30 0.09 -0.26 -0.25 49 1 0.01 0.00 0.01 -0.03 -0.22 0.48 0.04 0.17 -0.35 50 1 0.00 -0.03 0.00 0.30 -0.11 -0.15 -0.22 0.05 0.12 109 110 111 A A A Frequencies -- 1502.2178 1503.8480 1505.1183 Red. masses -- 1.2532 1.0596 1.0665 Frc consts -- 1.6662 1.4119 1.4235 IR Inten -- 48.2755 11.3901 1.1155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 5 6 0.06 -0.05 0.03 0.01 -0.01 0.01 0.02 -0.01 0.01 6 6 -0.05 -0.03 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 7 6 -0.01 0.04 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 8 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.04 -0.03 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 11 1 -0.04 -0.04 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 12 6 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 18 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.02 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.06 0.03 0.05 -0.01 0.00 0.01 -0.01 0.00 0.01 25 1 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 26 1 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 27 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.01 0.00 0.00 -0.03 -0.03 0.00 0.02 0.02 37 1 -0.02 0.01 0.09 0.31 -0.13 0.25 -0.22 0.09 -0.17 38 1 0.01 -0.11 0.05 -0.34 0.15 -0.11 0.23 -0.10 0.07 39 1 0.04 -0.02 -0.07 0.13 0.49 0.31 -0.09 -0.34 -0.21 40 1 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 41 1 -0.05 -0.04 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 42 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 43 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.03 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.01 45 1 0.47 -0.41 -0.01 0.09 -0.08 0.00 0.10 -0.08 0.00 46 1 0.21 0.01 0.61 0.04 0.00 0.11 0.05 0.01 0.12 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.11 -0.05 -0.12 0.16 0.13 0.24 0.27 0.12 0.29 49 1 0.11 0.01 0.10 -0.18 -0.05 -0.09 -0.26 -0.02 -0.24 50 1 0.00 -0.24 0.04 0.05 0.37 -0.10 0.00 0.57 -0.11 112 113 114 A A A Frequencies -- 1511.7549 1521.2937 1527.8720 Red. masses -- 1.0906 1.0676 1.0981 Frc consts -- 1.4685 1.4557 1.5103 IR Inten -- 3.8328 23.6015 5.7215 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 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 0.00 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 1 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 11 1 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.03 -0.02 0.06 0.01 -0.01 0.02 -0.01 0.01 -0.03 17 1 0.06 0.44 -0.35 0.02 0.17 -0.13 -0.01 -0.27 0.18 18 1 -0.35 -0.15 -0.44 -0.14 -0.05 -0.15 0.19 0.08 0.24 19 6 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.00 -0.05 -0.04 20 7 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 21 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.02 0.04 -0.02 22 1 0.18 -0.09 0.15 -0.31 0.18 -0.27 0.08 -0.21 0.13 23 1 -0.29 -0.14 0.00 0.37 0.14 -0.12 -0.28 -0.10 0.12 24 1 0.16 -0.29 -0.07 -0.25 0.31 0.16 0.05 -0.19 0.00 25 1 -0.06 0.05 0.13 -0.15 0.14 0.36 -0.15 0.17 0.49 26 1 0.06 0.14 0.02 0.11 0.39 0.00 0.17 0.50 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.02 0.00 0.02 -0.02 0.02 0.02 0.00 -0.01 -0.02 44 1 0.02 -0.01 -0.02 0.00 0.01 0.00 0.02 0.01 -0.02 45 1 0.01 -0.01 0.00 -0.04 0.04 0.00 0.00 0.03 -0.01 46 1 0.00 -0.01 0.02 -0.02 0.00 -0.06 -0.01 -0.01 -0.02 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1542.6226 1544.8407 1659.3086 Red. masses -- 3.1729 1.0576 9.9885 Frc consts -- 4.4486 1.4871 16.2034 IR Inten -- 46.5836 3.9678 31.6794 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 0.00 0.00 0.00 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 8 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 4 6 0.19 -0.03 0.06 0.01 0.00 0.00 0.12 0.37 -0.20 5 6 -0.05 -0.08 0.04 0.00 0.00 0.00 -0.18 -0.38 0.18 6 6 -0.08 0.06 -0.06 0.00 0.00 0.00 -0.09 0.29 -0.21 7 6 0.18 0.06 0.01 0.01 0.00 0.00 0.05 -0.35 0.24 8 6 -0.11 -0.15 0.07 -0.01 -0.01 0.00 0.13 0.17 -0.08 9 6 -0.15 0.13 -0.11 -0.01 0.01 -0.01 0.00 -0.13 0.08 10 1 0.54 -0.12 0.20 0.04 -0.01 0.01 -0.07 -0.12 0.05 11 1 0.56 0.25 -0.01 0.04 0.02 0.00 -0.20 -0.03 -0.05 12 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.04 -0.02 13 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 14 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.01 -0.05 0.03 16 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 17 1 0.02 0.03 -0.04 0.01 0.07 -0.06 0.03 0.02 -0.04 18 1 -0.02 -0.02 -0.05 -0.06 -0.02 -0.07 0.01 -0.04 -0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.00 0.00 0.00 22 1 -0.03 0.11 -0.06 0.09 -0.44 0.22 0.00 0.00 0.00 23 1 0.01 -0.04 -0.15 0.08 0.23 0.64 0.00 0.00 0.00 24 1 -0.01 -0.08 0.03 -0.04 0.48 -0.13 0.00 0.00 0.00 25 1 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 26 1 0.00 0.03 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 41 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.02 42 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.04 -0.01 43 1 0.01 0.02 0.03 0.03 -0.02 0.00 0.04 0.02 0.06 44 1 0.01 0.04 -0.04 -0.03 0.01 0.04 0.01 0.05 -0.03 45 1 -0.06 0.07 -0.01 -0.01 0.02 0.00 -0.21 -0.01 0.00 46 1 -0.03 0.02 -0.09 -0.01 0.00 -0.02 -0.17 -0.08 -0.11 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 48 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.01 49 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 50 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1682.3241 1722.9488 1827.1764 Red. masses -- 8.2113 7.4722 11.0661 Frc consts -- 13.6925 13.0690 21.7674 IR Inten -- 4.6653 1.3580 184.1823 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 0.00 0.00 0.00 2 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.02 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.21 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.34 -0.10 0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.40 -0.11 0.15 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.25 0.06 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.29 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.31 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 -0.19 0.18 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.26 -0.25 0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.07 -0.03 -0.02 0.00 0.00 0.00 15 6 -0.03 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.00 0.01 0.02 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 27 6 -0.01 0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.06 0.04 -0.02 -0.02 0.00 0.02 29 6 0.01 0.00 0.00 0.49 -0.21 0.06 0.03 0.00 -0.01 30 6 -0.01 0.00 0.00 -0.48 0.22 0.07 -0.02 0.01 0.01 31 1 0.01 0.00 -0.01 0.11 -0.12 -0.40 0.01 -0.02 -0.02 32 1 0.00 -0.01 0.00 -0.16 0.01 -0.42 -0.02 0.00 -0.03 33 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 0.02 -0.04 34 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.29 -0.28 0.65 35 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.16 0.19 -0.41 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.05 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.15 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.12 -0.08 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.06 0.17 40 1 0.00 0.00 0.00 0.01 -0.04 -0.10 0.11 -0.06 0.04 41 1 0.02 0.04 -0.01 -0.03 0.07 0.04 0.04 -0.06 -0.02 42 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 -0.02 -0.04 -0.02 -0.02 -0.06 0.00 0.00 -0.01 44 1 0.00 -0.05 0.03 -0.03 0.03 0.01 0.00 0.00 0.00 45 1 0.13 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.08 0.03 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 47 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 50 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 1859.5706 2953.9038 3002.6262 Red. masses -- 11.6257 1.0608 1.0813 Frc consts -- 23.6861 5.4533 5.7439 IR Inten -- 181.2827 58.5832 30.6552 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.46 0.03 0.63 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.01 18 1 0.00 0.00 -0.01 -0.01 -0.05 0.02 -0.02 -0.08 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 -0.06 0.02 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.08 -0.07 -0.11 0.01 -0.01 -0.02 23 1 0.00 0.00 0.00 -0.44 0.82 -0.24 -0.04 0.08 -0.02 24 1 0.00 0.00 0.00 0.11 0.01 0.11 0.02 0.00 0.02 25 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 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 -0.04 -0.08 0.05 0.42 0.76 -0.47 44 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.27 -0.02 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.15 -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.12 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.22 0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3033.8257 3034.7801 3035.9805 Red. masses -- 1.0687 1.0637 1.0823 Frc consts -- 5.7954 5.7718 5.8777 IR Inten -- 2.9650 40.9600 6.7299 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.01 -0.06 0.01 0.00 0.02 0.00 0.00 0.00 13 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 0.01 -0.04 0.05 0.00 0.00 0.00 17 1 -0.08 -0.05 -0.06 -0.30 -0.21 -0.24 0.01 0.01 0.01 18 1 0.06 0.20 -0.10 0.23 0.73 -0.36 -0.01 -0.03 0.01 19 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.03 0.05 -0.01 0.00 0.00 0.00 24 1 0.01 0.00 0.02 0.02 0.01 0.02 0.00 0.00 0.00 25 1 -0.01 -0.03 0.01 -0.02 -0.07 0.02 0.00 0.00 0.00 26 1 0.00 0.00 0.01 -0.03 0.01 0.06 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 0.03 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 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 -0.01 0.00 0.01 0.04 -0.02 0.26 0.86 -0.42 41 1 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 -0.03 0.05 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 0.01 0.04 0.07 -0.04 -0.02 -0.03 0.02 44 1 -0.26 -0.13 -0.21 0.04 0.02 0.03 0.00 0.00 0.00 45 1 0.06 0.11 0.82 -0.02 -0.03 -0.23 0.00 0.00 0.02 46 1 0.21 -0.25 -0.10 -0.06 0.07 0.03 0.01 -0.01 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3054.5291 3059.2604 3070.5195 Red. masses -- 1.0813 1.0647 1.0713 Frc consts -- 5.9443 5.8709 5.9512 IR Inten -- 49.3461 14.7706 67.8393 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 8 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 1 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 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 -0.03 -0.04 0.01 0.01 0.01 0.01 0.00 0.01 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 1 -0.04 -0.03 -0.04 -0.13 -0.09 -0.12 -0.08 -0.05 -0.07 18 1 0.01 0.02 -0.01 -0.02 -0.07 0.04 0.00 -0.02 0.01 19 6 0.00 -0.01 -0.01 0.00 -0.06 -0.02 0.00 -0.01 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.07 -0.02 0.00 22 1 -0.01 0.01 0.03 0.04 -0.04 -0.08 -0.30 0.23 0.53 23 1 -0.02 0.04 -0.01 0.03 -0.05 0.02 -0.07 0.15 -0.04 24 1 -0.06 -0.02 -0.07 0.06 0.02 0.07 -0.47 -0.14 -0.51 25 1 0.06 0.17 -0.05 0.24 0.70 -0.22 0.03 0.10 -0.03 26 1 -0.08 0.01 0.14 -0.25 0.03 0.45 -0.01 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 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 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.03 0.06 -0.03 -0.01 -0.02 0.01 0.00 0.01 0.00 44 1 0.64 0.33 0.51 -0.15 -0.08 -0.12 -0.09 -0.05 -0.07 45 1 0.02 0.04 0.30 0.00 -0.01 -0.07 0.00 0.00 -0.03 46 1 0.12 -0.14 -0.05 -0.02 0.02 0.01 -0.02 0.02 0.01 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3072.2543 3072.7860 3081.4003 Red. masses -- 1.0373 1.0369 1.0970 Frc consts -- 5.7685 5.7685 6.1367 IR Inten -- 3.3340 1.4164 12.7325 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.02 0.01 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 8 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.06 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.00 0.00 -0.04 -0.01 0.03 0.00 0.00 0.00 37 1 -0.04 -0.12 0.00 0.22 0.63 -0.02 0.00 0.00 0.00 38 1 0.00 0.04 0.10 0.02 -0.23 -0.54 0.00 0.00 0.00 39 1 -0.04 0.04 -0.05 0.23 -0.22 0.26 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 8 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 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.03 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.38 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.58 -0.67 -0.23 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.15 -0.43 0.37 -0.03 -0.08 0.07 0.00 0.00 0.00 49 1 -0.22 0.59 0.25 -0.04 0.11 0.05 0.00 0.00 0.00 50 1 -0.16 -0.07 -0.36 -0.03 -0.01 -0.07 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3084.9696 3101.7049 3114.8495 Red. masses -- 1.0975 1.1054 1.1034 Frc consts -- 6.1541 6.2659 6.3075 IR Inten -- 26.1162 39.9584 34.2995 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 8 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 17 1 0.57 0.37 0.50 -0.10 -0.06 -0.09 -0.01 0.00 -0.01 18 1 0.10 0.35 -0.18 -0.05 -0.17 0.08 0.00 -0.02 0.01 19 6 0.01 -0.01 -0.02 0.04 0.04 -0.07 0.01 0.01 -0.01 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.09 22 1 -0.02 0.01 0.04 0.05 -0.04 -0.08 -0.35 0.26 0.58 23 1 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 24 1 -0.06 -0.02 -0.06 -0.10 -0.03 -0.10 0.45 0.12 0.47 25 1 0.02 0.07 -0.02 -0.17 -0.52 0.15 -0.03 -0.08 0.02 26 1 -0.15 0.03 0.28 -0.37 0.07 0.66 -0.07 0.02 0.13 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 44 1 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 0.03 0.01 0.02 45 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 46 1 -0.02 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3134.9004 3136.3052 3140.6658 Red. masses -- 1.1002 1.1003 1.0882 Frc consts -- 6.3704 6.3768 6.3239 IR Inten -- 5.7515 6.6957 12.5127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.08 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 -0.08 -0.05 0.00 0.00 0.00 37 1 0.01 0.04 0.00 0.23 0.64 -0.04 0.00 0.00 0.00 38 1 0.00 0.02 0.04 -0.03 0.26 0.67 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.05 0.03 -0.06 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.42 0.90 42 8 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 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.20 -0.52 0.47 0.01 0.03 -0.03 0.00 0.00 0.00 49 1 0.23 -0.58 -0.26 -0.01 0.04 0.02 0.00 0.00 0.00 50 1 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3162.3543 3183.7194 3184.6008 Red. masses -- 1.0872 1.1037 1.1034 Frc consts -- 6.4056 6.5913 6.5932 IR Inten -- 11.5685 8.0338 7.9996 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 0.02 0.01 0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.05 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.50 -0.07 0.80 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.12 -0.10 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.04 0.05 -0.07 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.09 -0.23 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.02 0.13 0.30 0.00 0.00 -0.01 39 1 0.00 0.00 0.00 0.52 -0.49 0.56 -0.01 0.01 -0.01 40 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 8 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 0.00 44 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.01 0.00 0.09 0.24 -0.20 49 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 -0.21 -0.08 50 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.37 -0.15 -0.82 142 143 144 A A A Frequencies -- 3187.4570 3198.0607 3211.7485 Red. masses -- 1.0883 1.0952 1.0932 Frc consts -- 6.5145 6.5997 6.6438 IR Inten -- 11.0404 15.2944 12.1174 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 8 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 0.04 -0.05 0.05 0.00 0.00 0.00 0.02 -0.02 0.02 9 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.06 0.03 10 1 -0.16 -0.27 0.13 0.00 0.00 0.00 0.45 0.74 -0.36 11 1 -0.45 0.63 -0.52 0.00 0.00 0.00 -0.17 0.23 -0.19 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.04 -0.03 -0.07 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.16 -0.02 0.24 0.00 0.00 0.00 32 1 0.00 0.00 0.01 -0.39 0.32 0.80 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 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 0.01 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 8 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 0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.02 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 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 7 and mass 14.00307 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 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 8 and mass 15.99491 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 8 and mass 15.99491 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Molecular mass: 369.15762 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6636.328789 10334.038980 13839.559687 X 0.999961 0.002458 -0.008529 Y -0.002475 0.999995 -0.001964 Z 0.008524 0.001985 0.999962 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01305 0.00838 0.00626 Rotational constants (GHZ): 0.27195 0.17464 0.13040 Zero-point vibrational energy 1081849.1 (Joules/Mol) 258.56813 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.50 44.92 62.08 77.75 82.38 (Kelvin) 96.49 119.04 123.32 133.19 167.32 190.67 231.50 256.81 293.74 313.60 330.04 381.32 386.68 403.42 422.50 439.49 482.57 503.35 509.36 529.04 610.91 626.50 635.03 669.63 684.69 716.02 723.40 775.09 808.55 824.82 832.56 843.00 860.55 874.30 912.07 917.76 956.38 961.55 986.67 1043.19 1066.62 1097.25 1118.27 1144.98 1171.90 1189.94 1224.37 1278.67 1301.39 1305.91 1332.83 1340.82 1362.69 1381.98 1398.99 1411.02 1429.57 1443.26 1469.37 1487.55 1507.51 1517.36 1535.47 1544.99 1548.65 1549.39 1563.16 1577.13 1608.71 1630.81 1659.55 1678.60 1683.43 1704.81 1731.40 1749.36 1767.65 1785.24 1788.79 1808.43 1834.44 1837.64 1844.00 1870.34 1878.74 1911.63 1929.82 1949.18 1968.28 1975.23 1978.89 1980.71 1998.81 2015.51 2026.26 2044.00 2045.22 2047.42 2060.03 2130.99 2138.09 2156.63 2159.55 2161.35 2163.70 2165.53 2175.08 2188.80 2198.26 2219.49 2222.68 2387.37 2420.49 2478.94 2628.90 2675.50 4250.00 4320.10 4364.99 4366.37 4368.09 4394.78 4401.59 4417.79 4420.28 4421.05 4433.44 4438.58 4462.66 4481.57 4510.42 4512.44 4518.71 4549.92 4580.66 4581.92 4586.03 4601.29 4620.98 Zero-point correction= 0.412055 (Hartree/Particle) Thermal correction to Energy= 0.435643 Thermal correction to Enthalpy= 0.436588 Thermal correction to Gibbs Free Energy= 0.357617 Sum of electronic and zero-point Energies= -1244.529769 Sum of electronic and thermal Energies= -1244.506181 Sum of electronic and thermal Enthalpies= -1244.505236 Sum of electronic and thermal Free Energies= -1244.584207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 273.370 92.292 166.208 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.611 Rotational 0.889 2.981 35.205 Vibrational 271.593 86.330 87.391 Vibration 1 0.593 1.986 7.308 Vibration 2 0.594 1.983 5.750 Vibration 3 0.595 1.980 5.109 Vibration 4 0.596 1.976 4.664 Vibration 5 0.596 1.975 4.550 Vibration 6 0.598 1.970 4.238 Vibration 7 0.600 1.961 3.825 Vibration 8 0.601 1.959 3.756 Vibration 9 0.602 1.954 3.605 Vibration 10 0.608 1.936 3.161 Vibration 11 0.613 1.921 2.909 Vibration 12 0.622 1.890 2.539 Vibration 13 0.629 1.869 2.344 Vibration 14 0.640 1.834 2.095 Vibration 15 0.646 1.814 1.976 Vibration 16 0.652 1.796 1.884 Vibration 17 0.671 1.737 1.628 Vibration 18 0.673 1.731 1.604 Vibration 19 0.680 1.710 1.531 Vibration 20 0.688 1.686 1.453 Vibration 21 0.696 1.663 1.387 Vibration 22 0.717 1.605 1.234 Vibration 23 0.727 1.576 1.167 Vibration 24 0.730 1.567 1.148 Vibration 25 0.740 1.539 1.089 Vibration 26 0.787 1.417 0.876 Vibration 27 0.796 1.393 0.841 Vibration 28 0.801 1.380 0.822 Vibration 29 0.823 1.327 0.751 Vibration 30 0.833 1.304 0.721 Vibration 31 0.853 1.255 0.664 Vibration 32 0.858 1.244 0.651 Vibration 33 0.894 1.164 0.568 Vibration 34 0.918 1.114 0.520 Vibration 35 0.930 1.089 0.498 Vibration 36 0.935 1.077 0.488 Vibration 37 0.943 1.062 0.475 Vibration 38 0.956 1.036 0.453 Vibration 39 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.322119-164 -164.491984 -378.756789 Total V=0 0.109533D+26 25.039546 57.655684 Vib (Bot) 0.104770-179 -179.979763 -414.418719 Vib (Bot) 1 0.145422D+02 1.162632 2.677058 Vib (Bot) 2 0.663100D+01 0.821579 1.891756 Vib (Bot) 3 0.479370D+01 0.680671 1.567303 Vib (Bot) 4 0.382367D+01 0.582480 1.341210 Vib (Bot) 5 0.360781D+01 0.557243 1.283101 Vib (Bot) 6 0.307654D+01 0.488063 1.123807 Vib (Bot) 7 0.248800D+01 0.395851 0.911481 Vib (Bot) 8 0.240061D+01 0.380321 0.875722 Vib (Bot) 9 0.221997D+01 0.346347 0.797494 Vib (Bot) 10 0.175878D+01 0.245210 0.564618 Vib (Bot) 11 0.153735D+01 0.186773 0.430062 Vib (Bot) 12 0.125608D+01 0.099019 0.227999 Vib (Bot) 13 0.112583D+01 0.051471 0.118517 Vib (Bot) 14 0.975099D+00 -0.010951 -0.025217 Vib (Bot) 15 0.908276D+00 -0.041782 -0.096207 Vib (Bot) 16 0.858839D+00 -0.066088 -0.152173 Vib (Bot) 17 0.731034D+00 -0.136062 -0.313295 Vib (Bot) 18 0.719559D+00 -0.142934 -0.329117 Vib (Bot) 19 0.685556D+00 -0.163957 -0.377524 Vib (Bot) 20 0.649913D+00 -0.187145 -0.430916 Vib (Bot) 21 0.620670D+00 -0.207139 -0.476955 Vib (Bot) 22 0.555223D+00 -0.255533 -0.588386 Vib (Bot) 23 0.527427D+00 -0.277837 -0.639744 Vib (Bot) 24 0.519790D+00 -0.284172 -0.654330 Vib (Bot) 25 0.495899D+00 -0.304607 -0.701383 Vib (Bot) 26 0.412078D+00 -0.385020 -0.886542 Vib (Bot) 27 0.398440D+00 -0.399638 -0.920200 Vib (Bot) 28 0.391243D+00 -0.407554 -0.938427 Vib (Bot) 29 0.363813D+00 -0.439122 -1.011116 Vib (Bot) 30 0.352681D+00 -0.452618 -1.042191 Vib (Bot) 31 0.330937D+00 -0.480254 -1.105826 Vib (Bot) 32 0.326071D+00 -0.486687 -1.120639 Vib (Bot) 33 0.294457D+00 -0.530977 -1.222621 Vib (Bot) 34 0.276033D+00 -0.559039 -1.287235 Vib (Bot) 35 0.267595D+00 -0.572522 -1.318282 Vib (Bot) 36 0.263689D+00 -0.578908 -1.332985 Vib (Bot) 37 0.258535D+00 -0.587480 -1.352723 Vib (Bot) 38 0.250137D+00 -0.601822 -1.385746 Vib (Bot) 39 0.243786D+00 -0.612992 -1.411466 Vib (V=0) 0.356259D+10 9.551766 21.993754 Vib (V=0) 1 0.150508D+02 1.177561 2.711434 Vib (V=0) 2 0.714983D+01 0.854296 1.967088 Vib (V=0) 3 0.531971D+01 0.725888 1.671418 Vib (V=0) 4 0.435622D+01 0.639110 1.471605 Vib (V=0) 5 0.414229D+01 0.617241 1.421249 Vib (V=0) 6 0.361691D+01 0.558338 1.285620 Vib (V=0) 7 0.303775D+01 0.482552 1.111117 Vib (V=0) 8 0.295212D+01 0.470135 1.082525 Vib (V=0) 9 0.277558D+01 0.443354 1.020860 Vib (V=0) 10 0.232847D+01 0.367070 0.845210 Vib (V=0) 11 0.211662D+01 0.325642 0.749819 Vib (V=0) 12 0.185194D+01 0.267627 0.616235 Vib (V=0) 13 0.173186D+01 0.238513 0.549197 Vib (V=0) 14 0.159582D+01 0.202983 0.467387 Vib (V=0) 15 0.153681D+01 0.186619 0.429706 Vib (V=0) 16 0.149378D+01 0.174288 0.401312 Vib (V=0) 17 0.138567D+01 0.141660 0.326184 Vib (V=0) 18 0.137622D+01 0.138689 0.319342 Vib (V=0) 19 0.134852D+01 0.129858 0.299008 Vib (V=0) 20 0.131999D+01 0.120571 0.277626 Vib (V=0) 21 0.129701D+01 0.112945 0.260065 Vib (V=0) 22 0.124718D+01 0.095928 0.220882 Vib (V=0) 23 0.122676D+01 0.088759 0.204376 Vib (V=0) 24 0.122124D+01 0.086800 0.199864 Vib (V=0) 25 0.120421D+01 0.080703 0.185826 Vib (V=0) 26 0.114793D+01 0.059914 0.137957 Vib (V=0) 27 0.113934D+01 0.056653 0.130448 Vib (V=0) 28 0.113488D+01 0.054949 0.126526 Vib (V=0) 29 0.111835D+01 0.048579 0.111857 Vib (V=0) 30 0.111187D+01 0.046054 0.106043 Vib (V=0) 31 0.109960D+01 0.041235 0.094946 Vib (V=0) 32 0.109693D+01 0.040178 0.092513 Vib (V=0) 33 0.108026D+01 0.033530 0.077205 Vib (V=0) 34 0.107113D+01 0.029844 0.068718 Vib (V=0) 35 0.106710D+01 0.028207 0.064948 Vib (V=0) 36 0.106527D+01 0.027460 0.063230 Vib (V=0) 37 0.106289D+01 0.026487 0.060988 Vib (V=0) 38 0.105908D+01 0.024928 0.057399 Vib (V=0) 39 0.105627D+01 0.023773 0.054740 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.278787D+09 8.445273 19.445960 Rotational 0.110282D+08 7.042507 16.215971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000184 0.000001426 0.000001279 2 6 0.000000317 -0.000004784 -0.000000517 3 8 0.000000351 0.000012352 0.000003845 4 6 -0.000001327 -0.000006949 0.000002250 5 6 -0.000000361 0.000001089 -0.000000696 6 6 -0.000000953 0.000007354 0.000001768 7 6 0.000001442 0.000000051 -0.000000046 8 6 -0.000004385 -0.000004068 0.000000088 9 6 0.000003788 -0.000000974 0.000003646 10 1 -0.000000549 0.000000964 0.000002358 11 1 -0.000000160 0.000000111 0.000002237 12 6 -0.000002599 -0.000001512 -0.000000264 13 6 -0.000004446 -0.000002381 0.000000252 14 6 -0.000000299 0.000001122 -0.000002826 15 6 0.000005157 -0.000007335 -0.000006897 16 6 -0.000002177 0.000002176 0.000002371 17 1 0.000000437 -0.000001184 -0.000001820 18 1 -0.000000473 -0.000001654 -0.000000597 19 6 -0.000004617 -0.000002283 -0.000004409 20 7 0.000004603 -0.000003253 0.000001731 21 6 -0.000001190 0.000000192 -0.000003378 22 1 -0.000001732 -0.000003944 -0.000001852 23 1 0.000000823 -0.000003245 -0.000000821 24 1 -0.000001393 -0.000001850 0.000001046 25 1 -0.000000009 -0.000001364 0.000001829 26 1 -0.000000669 -0.000001914 0.000000135 27 6 0.000002499 -0.000003326 0.000009751 28 6 -0.000002402 0.000002535 0.000014732 29 6 0.000001852 -0.000000820 -0.000007455 30 6 -0.000003379 -0.000002493 0.000001129 31 1 -0.000000408 -0.000000175 0.000000699 32 1 0.000000839 0.000002045 0.000000983 33 8 0.000002576 0.000002822 -0.000008979 34 6 0.000000083 0.000002336 0.000002020 35 8 -0.000000315 0.000002081 -0.000004133 36 6 0.000005975 -0.000001090 -0.000000347 37 1 -0.000001617 0.000002797 -0.000001328 38 1 0.000000929 0.000004520 -0.000000800 39 1 0.000001141 0.000002772 -0.000002366 40 1 -0.000001659 0.000000451 -0.000001122 41 1 0.000001119 -0.000001731 -0.000004015 42 8 0.000000735 0.000003405 -0.000003471 43 1 -0.000000481 -0.000002088 -0.000001814 44 1 -0.000000749 -0.000001980 0.000000451 45 1 -0.000000024 -0.000001445 0.000001259 46 1 -0.000000620 -0.000000873 0.000001247 47 8 0.000000312 0.000003038 0.000000343 48 1 0.000001321 0.000003168 0.000001355 49 1 0.000002140 0.000003199 0.000000629 50 1 0.000000736 0.000002706 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014732 RMS 0.000003140 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007272 RMS 0.000001359 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 --- 0.00030 0.00039 0.00066 0.00334 0.00355 Eigenvalues --- 0.00580 0.00609 0.00672 0.00938 0.01042 Eigenvalues --- 0.01165 0.01347 0.01463 0.01632 0.01644 Eigenvalues --- 0.01669 0.01826 0.01979 0.02043 0.02253 Eigenvalues --- 0.02287 0.02338 0.02354 0.02767 0.02800 Eigenvalues --- 0.03104 0.03631 0.03809 0.03863 0.04134 Eigenvalues --- 0.04154 0.04412 0.04532 0.04588 0.04630 Eigenvalues --- 0.04655 0.04819 0.05234 0.05407 0.05634 Eigenvalues --- 0.05769 0.05777 0.05803 0.05839 0.06039 Eigenvalues --- 0.06353 0.06426 0.06468 0.06583 0.06650 Eigenvalues --- 0.07037 0.07369 0.07455 0.07654 0.08238 Eigenvalues --- 0.08874 0.09367 0.09990 0.10109 0.10702 Eigenvalues --- 0.11064 0.11903 0.12083 0.12315 0.12756 Eigenvalues --- 0.12785 0.12825 0.13187 0.13223 0.13236 Eigenvalues --- 0.13610 0.14219 0.14250 0.15124 0.16431 Eigenvalues --- 0.17062 0.17291 0.17718 0.18004 0.18089 Eigenvalues --- 0.18430 0.18993 0.19394 0.20113 0.20269 Eigenvalues --- 0.20467 0.20637 0.20818 0.21850 0.22661 Eigenvalues --- 0.22943 0.23503 0.23734 0.24084 0.24652 Eigenvalues --- 0.24845 0.25348 0.26167 0.26626 0.28037 Eigenvalues --- 0.28967 0.29765 0.30150 0.30238 0.30826 Eigenvalues --- 0.31632 0.32365 0.32509 0.32710 0.32847 Eigenvalues --- 0.33176 0.33473 0.33636 0.33731 0.33774 Eigenvalues --- 0.33887 0.34022 0.34174 0.34215 0.34441 Eigenvalues --- 0.34487 0.34720 0.34774 0.34909 0.35050 Eigenvalues --- 0.35181 0.35472 0.35715 0.35784 0.36059 Eigenvalues --- 0.36089 0.36299 0.36485 0.36703 0.37522 Eigenvalues --- 0.40449 0.44850 0.45665 0.46458 0.47153 Eigenvalues --- 0.50506 0.57952 0.88093 0.91130 Angle between quadratic step and forces= 77.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093645 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85147 0.00000 0.00000 0.00000 0.00000 2.85147 R2 2.06824 0.00000 0.00000 0.00002 0.00002 2.06825 R3 2.06984 0.00000 0.00000 -0.00001 -0.00001 2.06983 R4 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R5 2.59785 0.00000 0.00000 0.00000 0.00000 2.59785 R6 2.27558 0.00000 0.00000 0.00000 0.00000 2.27558 R7 2.63463 0.00000 0.00000 -0.00001 -0.00001 2.63462 R8 2.62613 0.00000 0.00000 0.00001 0.00001 2.62614 R9 2.64553 0.00000 0.00000 0.00001 0.00001 2.64553 R10 2.61770 0.00000 0.00000 0.00001 0.00001 2.61771 R11 2.58049 0.00000 0.00000 -0.00001 -0.00001 2.58048 R12 2.61471 0.00000 0.00000 0.00000 0.00000 2.61471 R13 2.85118 0.00000 0.00000 0.00002 0.00002 2.85119 R14 2.65717 0.00000 0.00000 -0.00001 -0.00001 2.65716 R15 2.86638 0.00000 0.00000 -0.00001 -0.00001 2.86637 R16 2.64084 0.00000 0.00000 -0.00002 -0.00002 2.64083 R17 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R18 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R19 2.94287 0.00000 0.00000 0.00000 0.00000 2.94287 R20 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 R21 2.07226 0.00000 0.00000 0.00000 0.00000 2.07226 R22 2.95743 0.00000 0.00000 0.00000 0.00000 2.95743 R23 2.78470 0.00000 0.00000 -0.00002 -0.00002 2.78469 R24 2.07300 0.00000 0.00000 0.00000 0.00000 2.07300 R25 2.92601 0.00000 0.00000 0.00001 0.00001 2.92602 R26 2.84817 0.00000 0.00000 0.00001 0.00001 2.84818 R27 2.08105 0.00000 0.00000 0.00000 0.00000 2.08106 R28 2.92924 0.00000 0.00000 0.00001 0.00001 2.92925 R29 2.94197 -0.00001 0.00000 -0.00004 -0.00004 2.94193 R30 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R31 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 R32 2.91166 0.00000 0.00000 -0.00002 -0.00002 2.91164 R33 2.77651 0.00000 0.00000 0.00001 0.00001 2.77652 R34 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R35 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R36 2.75390 0.00000 0.00000 -0.00001 -0.00001 2.75389 R37 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R38 2.08996 0.00000 0.00000 0.00000 0.00000 2.08997 R39 2.07121 0.00000 0.00000 0.00001 0.00001 2.07122 R40 2.94594 -0.00001 0.00000 -0.00006 -0.00006 2.94588 R41 2.06015 0.00000 0.00000 0.00000 0.00000 2.06016 R42 2.76354 0.00000 0.00000 0.00003 0.00003 2.76357 R43 2.84564 0.00000 0.00000 -0.00001 -0.00001 2.84563 R44 2.72583 0.00001 0.00000 0.00003 0.00003 2.72586 R45 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 R46 2.52343 0.00000 0.00000 0.00001 0.00001 2.52343 R47 2.05437 0.00000 0.00000 0.00000 0.00000 2.05436 R48 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R49 2.56008 0.00000 0.00000 0.00000 0.00000 2.56008 R50 2.29009 0.00000 0.00000 0.00000 0.00000 2.29010 R51 2.85218 0.00000 0.00000 0.00000 0.00000 2.85218 R52 2.06982 0.00000 0.00000 0.00004 0.00004 2.06986 R53 2.06799 0.00000 0.00000 -0.00004 -0.00004 2.06794 R54 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 A1 1.92701 0.00000 0.00000 -0.00007 -0.00007 1.92693 A2 1.91558 0.00000 0.00000 0.00007 0.00007 1.91566 A3 1.90920 0.00000 0.00000 0.00001 0.00001 1.90921 A4 1.87378 0.00000 0.00000 -0.00003 -0.00003 1.87375 A5 1.92355 0.00000 0.00000 -0.00006 -0.00006 1.92350 A6 1.91447 0.00000 0.00000 0.00009 0.00009 1.91456 A7 1.91458 0.00000 0.00000 -0.00002 -0.00002 1.91456 A8 2.20524 0.00000 0.00000 0.00001 0.00001 2.20525 A9 2.16336 0.00000 0.00000 0.00001 0.00001 2.16337 A10 2.05569 0.00000 0.00000 0.00007 0.00007 2.05576 A11 2.13935 0.00001 0.00000 0.00010 0.00010 2.13945 A12 2.08232 -0.00001 0.00000 -0.00011 -0.00011 2.08221 A13 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 A14 2.09131 0.00000 0.00000 -0.00002 -0.00002 2.09128 A15 2.22668 0.00000 0.00000 0.00002 0.00002 2.22670 A16 1.96398 0.00000 0.00000 0.00001 0.00001 1.96398 A17 2.15123 0.00000 0.00000 0.00001 0.00001 2.15124 A18 1.90696 0.00000 0.00000 0.00000 0.00000 1.90696 A19 2.21984 0.00000 0.00000 -0.00002 -0.00002 2.21982 A20 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 A21 2.06006 0.00000 0.00000 0.00002 0.00002 2.06008 A22 2.17998 0.00000 0.00000 -0.00002 -0.00002 2.17996 A23 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A24 2.09933 0.00000 0.00000 0.00000 0.00000 2.09934 A25 2.08324 0.00000 0.00000 0.00000 0.00000 2.08323 A26 2.12057 0.00000 0.00000 0.00001 0.00001 2.12058 A27 2.05808 0.00000 0.00000 -0.00001 -0.00001 2.05807 A28 2.10360 0.00000 0.00000 0.00000 0.00000 2.10361 A29 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A30 1.88060 0.00000 0.00000 -0.00001 -0.00001 1.88059 A31 1.95428 0.00000 0.00000 0.00001 0.00001 1.95428 A32 1.89250 0.00000 0.00000 0.00000 0.00000 1.89250 A33 1.87418 0.00000 0.00000 0.00001 0.00001 1.87419 A34 1.85136 0.00000 0.00000 -0.00001 -0.00001 1.85136 A35 1.97490 0.00000 0.00000 -0.00002 -0.00002 1.97488 A36 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A37 1.86873 0.00000 0.00000 0.00000 0.00000 1.86874 A38 1.94277 0.00000 0.00000 0.00001 0.00001 1.94278 A39 1.88794 0.00000 0.00000 0.00000 0.00000 1.88794 A40 1.85372 0.00000 0.00000 0.00000 0.00000 1.85372 A41 1.85518 0.00000 0.00000 0.00001 0.00001 1.85518 A42 2.01486 0.00000 0.00000 0.00000 0.00000 2.01486 A43 1.86128 0.00000 0.00000 0.00002 0.00002 1.86130 A44 1.93111 0.00000 0.00000 -0.00001 -0.00001 1.93109 A45 1.90738 0.00000 0.00000 -0.00002 -0.00002 1.90736 A46 1.89098 0.00000 0.00000 0.00000 0.00000 1.89099 A47 1.86864 0.00000 0.00000 -0.00001 -0.00001 1.86863 A48 1.94902 0.00000 0.00000 0.00001 0.00001 1.94903 A49 1.74210 0.00000 0.00000 0.00003 0.00003 1.74213 A50 1.89695 0.00000 0.00000 0.00001 0.00001 1.89695 A51 2.04913 0.00000 0.00000 -0.00004 -0.00004 2.04910 A52 1.95168 0.00000 0.00000 0.00001 0.00001 1.95169 A53 1.91907 0.00000 0.00000 -0.00002 -0.00002 1.91906 A54 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A55 1.93457 0.00000 0.00000 0.00001 0.00001 1.93458 A56 1.86901 0.00000 0.00000 0.00000 0.00000 1.86901 A57 1.91472 0.00000 0.00000 0.00002 0.00002 1.91474 A58 1.93130 0.00000 0.00000 -0.00001 -0.00001 1.93129 A59 1.99723 0.00000 0.00000 0.00000 0.00000 1.99723 A60 1.89768 0.00000 0.00000 0.00001 0.00001 1.89770 A61 1.92625 0.00000 0.00000 0.00001 0.00001 1.92626 A62 1.88920 0.00000 0.00000 -0.00002 -0.00002 1.88918 A63 1.88887 0.00000 0.00000 0.00000 0.00000 1.88887 A64 1.85938 0.00000 0.00000 0.00000 0.00000 1.85939 A65 1.96277 0.00000 0.00000 0.00000 0.00000 1.96277 A66 1.98985 0.00000 0.00000 -0.00001 -0.00001 1.98983 A67 1.98576 0.00000 0.00000 0.00004 0.00004 1.98580 A68 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A69 2.01824 0.00000 0.00000 0.00001 0.00001 2.01825 A70 1.90687 0.00000 0.00000 0.00000 0.00000 1.90686 A71 1.87500 0.00000 0.00000 0.00000 0.00000 1.87500 A72 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A73 1.87698 0.00000 0.00000 0.00000 0.00000 1.87698 A74 1.97346 0.00000 0.00000 -0.00003 -0.00003 1.97344 A75 1.97060 0.00000 0.00000 0.00003 0.00003 1.97063 A76 1.85265 0.00000 0.00000 0.00002 0.00002 1.85267 A77 1.89674 0.00000 0.00000 -0.00002 -0.00002 1.89672 A78 1.93078 0.00000 0.00000 0.00001 0.00001 1.93078 A79 1.83435 0.00000 0.00000 -0.00001 -0.00001 1.83433 A80 2.00806 0.00000 0.00000 -0.00001 -0.00001 2.00804 A81 1.94446 0.00000 0.00000 -0.00003 -0.00003 1.94444 A82 1.85297 0.00000 0.00000 -0.00002 -0.00002 1.85295 A83 1.87306 0.00000 0.00000 0.00003 0.00003 1.87310 A84 1.90864 0.00000 0.00000 0.00003 0.00003 1.90866 A85 1.87238 0.00000 0.00000 0.00000 0.00000 1.87237 A86 2.12648 0.00000 0.00000 -0.00009 -0.00009 2.12639 A87 2.02632 0.00000 0.00000 0.00007 0.00007 2.02639 A88 2.12737 0.00000 0.00000 0.00002 0.00002 2.12739 A89 2.11007 0.00000 0.00000 -0.00003 -0.00003 2.11004 A90 2.07470 0.00000 0.00000 0.00001 0.00001 2.07471 A91 2.09841 0.00000 0.00000 0.00002 0.00002 2.09843 A92 2.03292 0.00000 0.00000 -0.00001 -0.00001 2.03292 A93 2.15997 0.00000 0.00000 0.00001 0.00001 2.15998 A94 1.93066 0.00000 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